diff --git a/.gitignore b/.gitignore index bfb7bdef..1e79a611 100644 --- a/.gitignore +++ b/.gitignore @@ -162,6 +162,7 @@ cython_debug/ #.idea/ *.pt *.model +*.fnx # Local assistant workspace artifacts /.claude/ @@ -182,3 +183,7 @@ examples/md/**/*.xyz # Generated explicit-solvent example outputs examples/opt/exp-solv/*.out examples/opt/exp-solv/*.xyz + +# Parmfit artifacts +maple/function/dispatcher/parmfit/doc/ +maple/function/dispatcher/parmfit/test/ diff --git a/examples/parmfit/1OKL_H.pdb b/examples/parmfit/1OKL_H.pdb new file mode 100644 index 00000000..70677a6a --- /dev/null +++ b/examples/parmfit/1OKL_H.pdb @@ -0,0 +1,4050 @@ +ATOM 1 N TRP 1 8.305 -0.472 10.466 1.00 0.00 N +ATOM 2 H1 TRP 1 8.931 0.138 10.972 1.00 0.00 H +ATOM 3 H2 TRP 1 7.539 0.069 10.090 1.00 0.00 H +ATOM 4 H3 TRP 1 8.802 -0.913 9.705 1.00 0.00 H +ATOM 5 CA TRP 1 7.763 -1.519 11.387 1.00 0.00 C +ATOM 6 HA TRP 1 8.581 -2.147 11.740 1.00 0.00 H +ATOM 7 CB TRP 1 7.059 -0.886 12.600 1.00 0.00 C +ATOM 8 HB2 TRP 1 6.773 -1.678 13.286 1.00 0.00 H +ATOM 9 HB3 TRP 1 7.766 -0.241 13.123 1.00 0.00 H +ATOM 10 CG TRP 1 5.829 -0.087 12.255 1.00 0.00 C +ATOM 11 CD1 TRP 1 5.779 1.235 11.944 1.00 0.00 C +ATOM 12 HD1 TRP 1 6.629 1.904 11.943 1.00 0.00 H +ATOM 13 NE1 TRP 1 4.489 1.610 11.669 1.00 0.00 N +ATOM 14 HE1 TRP 1 4.207 2.551 11.431 1.00 0.00 H +ATOM 15 CE2 TRP 1 3.667 0.522 11.802 1.00 0.00 C +ATOM 16 CZ2 TRP 1 2.282 0.407 11.628 1.00 0.00 C +ATOM 17 HZ2 TRP 1 1.679 1.259 11.349 1.00 0.00 H +ATOM 18 CH2 TRP 1 1.718 -0.825 11.833 1.00 0.00 C +ATOM 19 HH2 TRP 1 0.651 -0.945 11.715 1.00 0.00 H +ATOM 20 CZ3 TRP 1 2.497 -1.936 12.204 1.00 0.00 C +ATOM 21 HZ3 TRP 1 2.024 -2.885 12.376 1.00 0.00 H +ATOM 22 CE3 TRP 1 3.876 -1.821 12.377 1.00 0.00 C +ATOM 23 HE3 TRP 1 4.458 -2.673 12.689 1.00 0.00 H +ATOM 24 CD2 TRP 1 4.477 -0.571 12.173 1.00 0.00 C +ATOM 25 C TRP 1 6.775 -2.371 10.620 1.00 0.00 C +ATOM 26 O TRP 1 6.242 -1.936 9.593 1.00 0.00 O +ATOM 27 N GLY 2 6.532 -3.572 11.125 1.00 0.00 N +ATOM 28 H GLY 2 6.983 -3.876 11.977 1.00 0.00 H +ATOM 29 CA GLY 2 5.591 -4.472 10.494 1.00 0.00 C +ATOM 30 HA2 GLY 2 4.685 -3.937 10.204 1.00 0.00 H +ATOM 31 HA3 GLY 2 6.045 -4.910 9.605 1.00 0.00 H +ATOM 32 C GLY 2 5.218 -5.564 11.470 1.00 0.00 C +ATOM 33 O GLY 2 5.250 -5.359 12.686 1.00 0.00 O +ATOM 34 N TYR 3 4.884 -6.732 10.942 1.00 0.00 N +ATOM 35 H TYR 3 4.865 -6.851 9.940 1.00 0.00 H +ATOM 36 CA TYR 3 4.510 -7.867 11.774 1.00 0.00 C +ATOM 37 HA TYR 3 4.643 -7.630 12.827 1.00 0.00 H +ATOM 38 CB TYR 3 3.031 -8.207 11.564 1.00 0.00 C +ATOM 39 HB2 TYR 3 2.844 -8.397 10.506 1.00 0.00 H +ATOM 40 HB3 TYR 3 2.781 -9.115 12.113 1.00 0.00 H +ATOM 41 CG TYR 3 2.126 -7.111 12.054 1.00 0.00 C +ATOM 42 CD1 TYR 3 1.759 -7.041 13.399 1.00 0.00 C +ATOM 43 HD1 TYR 3 2.107 -7.799 14.087 1.00 0.00 H +ATOM 44 CE1 TYR 3 0.957 -6.009 13.875 1.00 0.00 C +ATOM 45 HE1 TYR 3 0.670 -5.985 14.916 1.00 0.00 H +ATOM 46 CZ TYR 3 0.512 -5.039 12.998 1.00 0.00 C +ATOM 47 OH TYR 3 -0.315 -4.044 13.459 1.00 0.00 O +ATOM 48 HH TYR 3 -0.519 -4.134 14.393 1.00 0.00 H +ATOM 49 CE2 TYR 3 0.867 -5.088 11.650 1.00 0.00 C +ATOM 50 HE2 TYR 3 0.497 -4.342 10.966 1.00 0.00 H +ATOM 51 CD2 TYR 3 1.670 -6.123 11.191 1.00 0.00 C +ATOM 52 HD2 TYR 3 1.941 -6.158 10.146 1.00 0.00 H +ATOM 53 C TYR 3 5.390 -9.077 11.496 1.00 0.00 C +ATOM 54 O TYR 3 5.067 -10.192 11.893 1.00 0.00 O +ATOM 55 N GLY 4 6.518 -8.845 10.834 1.00 0.00 N +ATOM 56 H GLY 4 6.775 -7.908 10.560 1.00 0.00 H +ATOM 57 CA GLY 4 7.420 -9.932 10.524 1.00 0.00 C +ATOM 58 HA2 GLY 4 6.860 -10.846 10.319 1.00 0.00 H +ATOM 59 HA3 GLY 4 7.971 -9.675 9.619 1.00 0.00 H +ATOM 60 C GLY 4 8.416 -10.192 11.633 1.00 0.00 C +ATOM 61 O GLY 4 8.483 -9.456 12.617 1.00 0.00 O +ATOM 62 N LYS 5 9.232 -11.223 11.431 1.00 0.00 N +ATOM 63 H LYS 5 9.114 -11.775 10.594 1.00 0.00 H +ATOM 64 CA LYS 5 10.265 -11.644 12.375 1.00 0.00 C +ATOM 65 HA LYS 5 9.786 -11.908 13.320 1.00 0.00 H +ATOM 66 CB LYS 5 10.968 -12.890 11.816 1.00 0.00 C +ATOM 67 HB2 LYS 5 10.297 -13.747 11.889 1.00 0.00 H +ATOM 68 HB3 LYS 5 11.150 -12.714 10.754 1.00 0.00 H +ATOM 69 CG LYS 5 12.326 -13.238 12.426 1.00 0.00 C +ATOM 70 HG2 LYS 5 12.817 -13.919 11.729 1.00 0.00 H +ATOM 71 HG3 LYS 5 12.983 -12.374 12.518 1.00 0.00 H +ATOM 72 CD LYS 5 12.214 -13.971 13.753 1.00 0.00 C +ATOM 73 HD2 LYS 5 11.765 -13.309 14.496 1.00 0.00 H +ATOM 74 HD3 LYS 5 11.578 -14.849 13.629 1.00 0.00 H +ATOM 75 CE LYS 5 13.598 -14.421 14.241 1.00 0.00 C +ATOM 76 HE2 LYS 5 14.058 -15.035 13.465 1.00 0.00 H +ATOM 77 HE3 LYS 5 14.218 -13.535 14.388 1.00 0.00 H +ATOM 78 NZ LYS 5 13.554 -15.206 15.521 1.00 0.00 N +ATOM 79 HZ1 LYS 5 14.491 -15.455 15.805 1.00 0.00 H +ATOM 80 HZ2 LYS 5 13.122 -14.651 16.247 1.00 0.00 H +ATOM 81 HZ3 LYS 5 13.012 -16.048 15.386 1.00 0.00 H +ATOM 82 C LYS 5 11.292 -10.555 12.672 1.00 0.00 C +ATOM 83 O LYS 5 11.747 -10.406 13.806 1.00 0.00 O +ATOM 84 N HIE 6 11.637 -9.770 11.663 1.00 0.00 N +ATOM 85 H HIE 6 11.240 -9.912 10.746 1.00 0.00 H +ATOM 86 CA HIE 6 12.637 -8.732 11.851 1.00 0.00 C +ATOM 87 HA HIE 6 13.256 -8.991 12.710 1.00 0.00 H +ATOM 88 CB HIE 6 13.605 -8.727 10.664 1.00 0.00 C +ATOM 89 HB2 HIE 6 13.044 -8.582 9.739 1.00 0.00 H +ATOM 90 HB3 HIE 6 14.296 -7.889 10.769 1.00 0.00 H +ATOM 91 CG HIE 6 14.423 -9.976 10.565 1.00 0.00 C +ATOM 92 ND1 HIE 6 14.101 -11.013 9.716 1.00 0.00 N +ATOM 93 CE1 HIE 6 14.950 -12.008 9.896 1.00 0.00 C +ATOM 94 HE1 HIE 6 14.940 -12.948 9.364 1.00 0.00 H +ATOM 95 NE2 HIE 6 15.817 -11.651 10.827 1.00 0.00 N +ATOM 96 HE2 HIE 6 16.587 -12.216 11.156 1.00 0.00 H +ATOM 97 CD2 HIE 6 15.512 -10.383 11.259 1.00 0.00 C +ATOM 98 HD2 HIE 6 16.025 -9.822 12.027 1.00 0.00 H +ATOM 99 C HIE 6 12.127 -7.329 12.149 1.00 0.00 C +ATOM 100 O HIE 6 12.890 -6.483 12.608 1.00 0.00 O +ATOM 101 N ASN 7 10.831 -7.102 11.968 1.00 0.00 N +ATOM 102 H ASN 7 10.223 -7.835 11.629 1.00 0.00 H +ATOM 103 CA ASN 7 10.259 -5.783 12.212 1.00 0.00 C +ATOM 104 HA ASN 7 10.946 -5.170 12.796 1.00 0.00 H +ATOM 105 CB ASN 7 10.007 -5.085 10.877 1.00 0.00 C +ATOM 106 HB2 ASN 7 9.634 -4.076 11.051 1.00 0.00 H +ATOM 107 HB3 ASN 7 10.954 -4.994 10.343 1.00 0.00 H +ATOM 108 CG ASN 7 9.022 -5.842 9.992 1.00 0.00 C +ATOM 109 OD1 ASN 7 8.570 -6.940 10.329 1.00 0.00 O +ATOM 110 ND2 ASN 7 8.699 -5.263 8.845 1.00 0.00 N +ATOM 111 HD21 ASN 7 9.163 -4.405 8.554 1.00 0.00 H +ATOM 112 HD22 ASN 7 8.036 -5.742 8.246 1.00 0.00 H +ATOM 113 C ASN 7 8.950 -5.841 13.003 1.00 0.00 C +ATOM 114 O ASN 7 8.216 -4.849 13.066 1.00 0.00 O +ATOM 115 N GLY 8 8.663 -7.002 13.587 1.00 0.00 N +ATOM 116 H GLY 8 9.282 -7.794 13.487 1.00 0.00 H +ATOM 117 CA GLY 8 7.440 -7.189 14.350 1.00 0.00 C +ATOM 118 HA2 GLY 8 6.596 -6.928 13.727 1.00 0.00 H +ATOM 119 HA3 GLY 8 7.351 -8.256 14.557 1.00 0.00 H +ATOM 120 C GLY 8 7.336 -6.469 15.687 1.00 0.00 C +ATOM 121 O GLY 8 8.271 -5.773 16.101 1.00 0.00 O +ATOM 122 N PRO 9 6.222 -6.680 16.418 1.00 0.00 N +ATOM 123 CD PRO 9 5.136 -7.598 16.019 1.00 0.00 C +ATOM 124 HD2 PRO 9 5.432 -8.632 16.201 1.00 0.00 H +ATOM 125 HD3 PRO 9 4.833 -7.452 14.984 1.00 0.00 H +ATOM 126 CG PRO 9 4.004 -7.193 16.947 1.00 0.00 C +ATOM 127 HG2 PRO 9 3.283 -8.001 17.065 1.00 0.00 H +ATOM 128 HG3 PRO 9 3.511 -6.293 16.579 1.00 0.00 H +ATOM 129 CB PRO 9 4.729 -6.912 18.206 1.00 0.00 C +ATOM 130 HB2 PRO 9 5.064 -7.848 18.659 1.00 0.00 H +ATOM 131 HB3 PRO 9 4.118 -6.349 18.909 1.00 0.00 H +ATOM 132 CA PRO 9 5.923 -6.082 17.724 1.00 0.00 C +ATOM 133 HA PRO 9 5.599 -5.062 17.582 1.00 0.00 H +ATOM 134 C PRO 9 7.072 -6.102 18.730 1.00 0.00 C +ATOM 135 O PRO 9 7.257 -5.145 19.467 1.00 0.00 O +ATOM 136 N GLU 10 7.871 -7.167 18.721 1.00 0.00 N +ATOM 137 H GLU 10 7.676 -7.938 18.095 1.00 0.00 H +ATOM 138 CA GLU 10 8.993 -7.296 19.652 1.00 0.00 C +ATOM 139 HA GLU 10 8.623 -7.043 20.646 1.00 0.00 H +ATOM 140 CB GLU 10 9.485 -8.750 19.718 1.00 0.00 C +ATOM 141 HB2 GLU 10 10.236 -8.804 20.507 1.00 0.00 H +ATOM 142 HB3 GLU 10 8.666 -9.399 20.030 1.00 0.00 H +ATOM 143 CG GLU 10 10.128 -9.293 18.438 1.00 0.00 C +ATOM 144 HG2 GLU 10 10.836 -8.566 18.042 1.00 0.00 H +ATOM 145 HG3 GLU 10 10.699 -10.183 18.706 1.00 0.00 H +ATOM 146 CD GLU 10 9.135 -9.703 17.350 1.00 0.00 C +ATOM 147 OE1 GLU 10 7.924 -9.845 17.632 1.00 0.00 O +ATOM 148 OE2 GLU 10 9.582 -9.902 16.200 1.00 0.00 O +ATOM 149 C GLU 10 10.158 -6.349 19.355 1.00 0.00 C +ATOM 150 O GLU 10 11.060 -6.192 20.173 1.00 0.00 O +ATOM 151 N HIE 11 10.121 -5.700 18.196 1.00 0.00 N +ATOM 152 H HIE 11 9.362 -5.872 17.555 1.00 0.00 H +ATOM 153 CA HIE 11 11.173 -4.772 17.802 1.00 0.00 C +ATOM 154 HA HIE 11 12.058 -4.907 18.423 1.00 0.00 H +ATOM 155 CB HIE 11 11.579 -5.013 16.338 1.00 0.00 C +ATOM 156 HB2 HIE 11 10.702 -4.928 15.696 1.00 0.00 H +ATOM 157 HB3 HIE 11 12.276 -4.232 16.032 1.00 0.00 H +ATOM 158 CG HIE 11 12.237 -6.334 16.082 1.00 0.00 C +ATOM 159 ND1 HIE 11 13.603 -6.515 16.164 1.00 0.00 N +ATOM 160 CE1 HIE 11 13.902 -7.755 15.821 1.00 0.00 C +ATOM 161 HE1 HIE 11 14.895 -8.181 15.784 1.00 0.00 H +ATOM 162 NE2 HIE 11 12.780 -8.386 15.523 1.00 0.00 N +ATOM 163 HE2 HIE 11 12.700 -9.347 15.217 1.00 0.00 H +ATOM 164 CD2 HIE 11 11.724 -7.521 15.680 1.00 0.00 C +ATOM 165 HD2 HIE 11 10.683 -7.733 15.485 1.00 0.00 H +ATOM 166 C HIE 11 10.729 -3.311 17.916 1.00 0.00 C +ATOM 167 O HIE 11 11.570 -2.400 17.935 1.00 0.00 O +ATOM 168 N TRP 12 9.416 -3.090 17.995 1.00 0.00 N +ATOM 169 H TRP 12 8.774 -3.871 17.984 1.00 0.00 H +ATOM 170 CA TRP 12 8.854 -1.739 18.038 1.00 0.00 C +ATOM 171 HA TRP 12 9.038 -1.294 17.059 1.00 0.00 H +ATOM 172 CB TRP 12 7.333 -1.790 18.228 1.00 0.00 C +ATOM 173 HB2 TRP 12 7.104 -2.327 19.149 1.00 0.00 H +ATOM 174 HB3 TRP 12 6.960 -0.770 18.336 1.00 0.00 H +ATOM 175 CG TRP 12 6.577 -2.422 17.095 1.00 0.00 C +ATOM 176 CD1 TRP 12 7.085 -2.864 15.901 1.00 0.00 C +ATOM 177 HD1 TRP 12 8.121 -2.816 15.600 1.00 0.00 H +ATOM 178 NE1 TRP 12 6.082 -3.405 15.134 1.00 0.00 N +ATOM 179 HE1 TRP 12 6.229 -3.858 14.242 1.00 0.00 H +ATOM 180 CE2 TRP 12 4.898 -3.316 15.817 1.00 0.00 C +ATOM 181 CZ2 TRP 12 3.607 -3.726 15.451 1.00 0.00 C +ATOM 182 HZ2 TRP 12 3.414 -4.187 14.493 1.00 0.00 H +ATOM 183 CH2 TRP 12 2.591 -3.509 16.355 1.00 0.00 C +ATOM 184 HH2 TRP 12 1.587 -3.826 16.113 1.00 0.00 H +ATOM 185 CZ3 TRP 12 2.834 -2.899 17.602 1.00 0.00 C +ATOM 186 HZ3 TRP 12 2.025 -2.757 18.292 1.00 0.00 H +ATOM 187 CE3 TRP 12 4.116 -2.493 17.965 1.00 0.00 C +ATOM 188 HE3 TRP 12 4.298 -2.031 18.922 1.00 0.00 H +ATOM 189 CD2 TRP 12 5.172 -2.701 17.061 1.00 0.00 C +ATOM 190 C TRP 12 9.439 -0.757 19.043 1.00 0.00 C +ATOM 191 O TRP 12 9.568 0.430 18.750 1.00 0.00 O +ATOM 192 N HIE 13 9.808 -1.252 20.216 1.00 0.00 N +ATOM 193 H HIE 13 9.696 -2.237 20.403 1.00 0.00 H +ATOM 194 CA HIE 13 10.343 -0.394 21.267 1.00 0.00 C +ATOM 195 HA HIE 13 9.566 0.309 21.539 1.00 0.00 H +ATOM 196 CB HIE 13 10.671 -1.212 22.520 1.00 0.00 C +ATOM 197 HB2 HIE 13 10.878 -0.522 23.339 1.00 0.00 H +ATOM 198 HB3 HIE 13 9.800 -1.805 22.801 1.00 0.00 H +ATOM 199 CG HIE 13 11.843 -2.131 22.355 1.00 0.00 C +ATOM 200 ND1 HIE 13 13.093 -1.842 22.860 1.00 0.00 N +ATOM 201 CE1 HIE 13 13.922 -2.829 22.570 1.00 0.00 C +ATOM 202 HE1 HIE 13 14.969 -2.873 22.837 1.00 0.00 H +ATOM 203 NE2 HIE 13 13.255 -3.747 21.893 1.00 0.00 N +ATOM 204 HE2 HIE 13 13.639 -4.613 21.543 1.00 0.00 H +ATOM 205 CD2 HIE 13 11.953 -3.335 21.744 1.00 0.00 C +ATOM 206 HD2 HIE 13 11.163 -3.865 21.233 1.00 0.00 H +ATOM 207 C HIE 13 11.570 0.409 20.846 1.00 0.00 C +ATOM 208 O HIE 13 11.810 1.495 21.375 1.00 0.00 O +ATOM 209 N LYS 14 12.356 -0.139 19.920 1.00 0.00 N +ATOM 210 H LYS 14 12.115 -1.032 19.514 1.00 0.00 H +ATOM 211 CA LYS 14 13.566 0.536 19.456 1.00 0.00 C +ATOM 212 HA LYS 14 14.184 0.758 20.328 1.00 0.00 H +ATOM 213 CB LYS 14 14.370 -0.379 18.535 1.00 0.00 C +ATOM 214 HB2 LYS 14 13.713 -0.755 17.751 1.00 0.00 H +ATOM 215 HB3 LYS 14 15.156 0.210 18.059 1.00 0.00 H +ATOM 216 CG LYS 14 15.030 -1.531 19.283 1.00 0.00 C +ATOM 217 HG2 LYS 14 15.756 -1.120 19.986 1.00 0.00 H +ATOM 218 HG3 LYS 14 14.277 -2.078 19.849 1.00 0.00 H +ATOM 219 CD LYS 14 15.740 -2.502 18.359 1.00 0.00 C +ATOM 220 HD2 LYS 14 16.398 -1.952 17.684 1.00 0.00 H +ATOM 221 HD3 LYS 14 16.346 -3.177 18.965 1.00 0.00 H +ATOM 222 CE LYS 14 14.752 -3.318 17.565 1.00 0.00 C +ATOM 223 HE2 LYS 14 14.107 -3.867 18.253 1.00 0.00 H +ATOM 224 HE3 LYS 14 14.131 -2.651 16.966 1.00 0.00 H +ATOM 225 NZ LYS 14 15.441 -4.276 16.665 1.00 0.00 N +ATOM 226 HZ1 LYS 14 14.751 -4.815 16.158 1.00 0.00 H +ATOM 227 HZ2 LYS 14 16.017 -3.772 16.006 1.00 0.00 H +ATOM 228 HZ3 LYS 14 16.015 -4.905 17.207 1.00 0.00 H +ATOM 229 C LYS 14 13.253 1.871 18.793 1.00 0.00 C +ATOM 230 O LYS 14 13.939 2.860 19.032 1.00 0.00 O +ATOM 231 N ASP 15 12.192 1.912 17.997 1.00 0.00 N +ATOM 232 H ASP 15 11.640 1.083 17.833 1.00 0.00 H +ATOM 233 CA ASP 15 11.806 3.156 17.349 1.00 0.00 C +ATOM 234 HA ASP 15 12.670 3.816 17.256 1.00 0.00 H +ATOM 235 CB ASP 15 11.282 2.898 15.936 1.00 0.00 C +ATOM 236 HB2 ASP 15 10.644 2.012 15.934 1.00 0.00 H +ATOM 237 HB3 ASP 15 10.671 3.746 15.622 1.00 0.00 H +ATOM 238 CG ASP 15 12.399 2.749 14.915 1.00 0.00 C +ATOM 239 OD1 ASP 15 13.195 3.698 14.746 1.00 0.00 O +ATOM 240 OD2 ASP 15 12.471 1.684 14.270 1.00 0.00 O +ATOM 241 C ASP 15 10.762 3.917 18.158 1.00 0.00 C +ATOM 242 O ASP 15 10.674 5.141 18.064 1.00 0.00 O +ATOM 243 N PHE 16 9.976 3.192 18.952 1.00 0.00 N +ATOM 244 H PHE 16 10.105 2.193 19.002 1.00 0.00 H +ATOM 245 CA PHE 16 8.925 3.799 19.769 1.00 0.00 C +ATOM 246 HA PHE 16 9.010 4.885 19.759 1.00 0.00 H +ATOM 247 CB PHE 16 7.549 3.475 19.175 1.00 0.00 C +ATOM 248 HB2 PHE 16 7.352 2.407 19.279 1.00 0.00 H +ATOM 249 HB3 PHE 16 6.783 4.010 19.738 1.00 0.00 H +ATOM 250 CG PHE 16 7.426 3.827 17.713 1.00 0.00 C +ATOM 251 CD1 PHE 16 7.097 5.122 17.319 1.00 0.00 C +ATOM 252 HD1 PHE 16 6.920 5.881 18.069 1.00 0.00 H +ATOM 253 CE1 PHE 16 7.027 5.464 15.963 1.00 0.00 C +ATOM 254 HE1 PHE 16 6.767 6.471 15.670 1.00 0.00 H +ATOM 255 CZ PHE 16 7.288 4.500 14.991 1.00 0.00 C +ATOM 256 HZ PHE 16 7.240 4.761 13.944 1.00 0.00 H +ATOM 257 CE2 PHE 16 7.615 3.202 15.371 1.00 0.00 C +ATOM 258 HE2 PHE 16 7.837 2.457 14.622 1.00 0.00 H +ATOM 259 CD2 PHE 16 7.682 2.871 16.729 1.00 0.00 C +ATOM 260 HD2 PHE 16 7.941 1.862 17.014 1.00 0.00 H +ATOM 261 C PHE 16 9.034 3.293 21.210 1.00 0.00 C +ATOM 262 O PHE 16 8.392 2.313 21.594 1.00 0.00 O +ATOM 263 N PRO 17 9.856 3.965 22.028 1.00 0.00 N +ATOM 264 CD PRO 17 10.632 5.157 21.645 1.00 0.00 C +ATOM 265 HD2 PRO 17 10.003 6.047 21.682 1.00 0.00 H +ATOM 266 HD3 PRO 17 11.110 5.051 20.672 1.00 0.00 H +ATOM 267 CG PRO 17 11.687 5.202 22.718 1.00 0.00 C +ATOM 268 HG2 PRO 17 12.114 6.201 22.815 1.00 0.00 H +ATOM 269 HG3 PRO 17 12.469 4.469 22.510 1.00 0.00 H +ATOM 270 CB PRO 17 10.926 4.814 23.924 1.00 0.00 C +ATOM 271 HB2 PRO 17 10.278 5.637 24.234 1.00 0.00 H +ATOM 272 HB3 PRO 17 11.589 4.525 24.740 1.00 0.00 H +ATOM 273 CA PRO 17 10.097 3.627 23.435 1.00 0.00 C +ATOM 274 HA PRO 17 10.699 2.718 23.481 1.00 0.00 H +ATOM 275 C PRO 17 8.826 3.442 24.271 1.00 0.00 C +ATOM 276 O PRO 17 8.797 2.636 25.207 1.00 0.00 O +ATOM 277 N ILE 18 7.767 4.160 23.916 1.00 0.00 N +ATOM 278 H ILE 18 7.824 4.800 23.137 1.00 0.00 H +ATOM 279 CA ILE 18 6.508 4.056 24.650 1.00 0.00 C +ATOM 280 HA ILE 18 6.741 4.262 25.696 1.00 0.00 H +ATOM 281 CB ILE 18 5.481 5.123 24.180 1.00 0.00 C +ATOM 282 HB ILE 18 6.002 6.079 24.102 1.00 0.00 H +ATOM 283 CG2 ILE 18 4.912 4.760 22.803 1.00 0.00 C +ATOM 284 HG21 ILE 18 4.328 5.591 22.409 1.00 0.00 H +ATOM 285 HG22 ILE 18 5.717 4.545 22.100 1.00 0.00 H +ATOM 286 HG23 ILE 18 4.262 3.889 22.885 1.00 0.00 H +ATOM 287 CG1 ILE 18 4.372 5.264 25.224 1.00 0.00 C +ATOM 288 HG12 ILE 18 3.750 4.373 25.262 1.00 0.00 H +ATOM 289 HG13 ILE 18 4.827 5.408 26.205 1.00 0.00 H +ATOM 290 CD1 ILE 18 3.447 6.422 24.974 1.00 0.00 C +ATOM 291 HD11 ILE 18 2.830 6.592 25.855 1.00 0.00 H +ATOM 292 HD12 ILE 18 4.026 7.326 24.786 1.00 0.00 H +ATOM 293 HD13 ILE 18 2.805 6.219 24.117 1.00 0.00 H +ATOM 294 C ILE 18 5.902 2.646 24.591 1.00 0.00 C +ATOM 295 O ILE 18 4.994 2.326 25.360 1.00 0.00 O +ATOM 296 N ALA 19 6.437 1.796 23.713 1.00 0.00 N +ATOM 297 H ALA 19 7.183 2.105 23.105 1.00 0.00 H +ATOM 298 CA ALA 19 5.962 0.420 23.581 1.00 0.00 C +ATOM 299 HA ALA 19 4.920 0.445 23.263 1.00 0.00 H +ATOM 300 CB ALA 19 6.783 -0.336 22.530 1.00 0.00 C +ATOM 301 HB1 ALA 19 6.377 -1.339 22.396 1.00 0.00 H +ATOM 302 HB2 ALA 19 6.747 0.189 21.576 1.00 0.00 H +ATOM 303 HB3 ALA 19 7.817 -0.410 22.861 1.00 0.00 H +ATOM 304 C ALA 19 6.044 -0.309 24.920 1.00 0.00 C +ATOM 305 O ALA 19 5.332 -1.281 25.147 1.00 0.00 O +ATOM 306 N LYS 20 6.950 0.145 25.784 1.00 0.00 N +ATOM 307 H LYS 20 7.517 0.945 25.536 1.00 0.00 H +ATOM 308 CA LYS 20 7.145 -0.450 27.102 1.00 0.00 C +ATOM 309 HA LYS 20 6.661 -1.425 27.158 1.00 0.00 H +ATOM 310 CB LYS 20 8.640 -0.632 27.378 1.00 0.00 C +ATOM 311 HB2 LYS 20 9.131 0.341 27.310 1.00 0.00 H +ATOM 312 HB3 LYS 20 8.766 -1.002 28.397 1.00 0.00 H +ATOM 313 CG LYS 20 9.351 -1.613 26.460 1.00 0.00 C +ATOM 314 HG2 LYS 20 8.860 -2.584 26.535 1.00 0.00 H +ATOM 315 HG3 LYS 20 9.292 -1.261 25.429 1.00 0.00 H +ATOM 316 CD LYS 20 10.815 -1.731 26.866 1.00 0.00 C +ATOM 317 HD2 LYS 20 11.279 -0.744 26.827 1.00 0.00 H +ATOM 318 HD3 LYS 20 10.882 -2.104 27.889 1.00 0.00 H +ATOM 319 CE LYS 20 11.593 -2.657 25.950 1.00 0.00 C +ATOM 320 HE2 LYS 20 11.574 -2.247 24.940 1.00 0.00 H +ATOM 321 HE3 LYS 20 12.630 -2.697 26.286 1.00 0.00 H +ATOM 322 NZ LYS 20 11.028 -4.034 25.929 1.00 0.00 N +ATOM 323 HZ1 LYS 20 11.055 -4.427 26.859 1.00 0.00 H +ATOM 324 HZ2 LYS 20 10.071 -4.005 25.607 1.00 0.00 H +ATOM 325 HZ3 LYS 20 11.571 -4.616 25.306 1.00 0.00 H +ATOM 326 C LYS 20 6.534 0.437 28.187 1.00 0.00 C +ATOM 327 O LYS 20 6.959 0.399 29.344 1.00 0.00 O +ATOM 328 N GLY 21 5.541 1.235 27.800 1.00 0.00 N +ATOM 329 H GLY 21 5.222 1.221 26.843 1.00 0.00 H +ATOM 330 CA GLY 21 4.888 2.140 28.731 1.00 0.00 C +ATOM 331 HA2 GLY 21 5.650 2.698 29.277 1.00 0.00 H +ATOM 332 HA3 GLY 21 4.320 2.866 28.150 1.00 0.00 H +ATOM 333 C GLY 21 3.950 1.500 29.740 1.00 0.00 C +ATOM 334 O GLY 21 3.729 0.292 29.740 1.00 0.00 O +ATOM 335 N GLU 22 3.313 2.353 30.532 1.00 0.00 N +ATOM 336 H GLU 22 3.490 3.343 30.435 1.00 0.00 H +ATOM 337 CA GLU 22 2.401 1.926 31.586 1.00 0.00 C +ATOM 338 HA GLU 22 2.891 1.089 32.033 1.00 0.00 H +ATOM 339 CB GLU 22 2.385 2.975 32.700 1.00 0.00 C +ATOM 340 HB2 GLU 22 1.914 3.882 32.318 1.00 0.00 H +ATOM 341 HB3 GLU 22 1.772 2.604 33.523 1.00 0.00 H +ATOM 342 CG GLU 22 3.764 3.347 33.256 1.00 0.00 C +ATOM 343 HG2 GLU 22 4.375 3.789 32.467 1.00 0.00 H +ATOM 344 HG3 GLU 22 3.625 4.114 34.020 1.00 0.00 H +ATOM 345 CD GLU 22 4.507 2.173 33.888 1.00 0.00 C +ATOM 346 OE1 GLU 22 4.076 1.687 34.961 1.00 0.00 O +ATOM 347 OE2 GLU 22 5.541 1.752 33.315 1.00 0.00 O +ATOM 348 C GLU 22 0.957 1.582 31.186 1.00 0.00 C +ATOM 349 O GLU 22 0.273 0.865 31.923 1.00 0.00 O +ATOM 350 N ARG 23 0.461 2.148 30.085 1.00 0.00 N +ATOM 351 H ARG 23 1.036 2.760 29.519 1.00 0.00 H +ATOM 352 CA ARG 23 -0.908 1.847 29.644 1.00 0.00 C +ATOM 353 HA ARG 23 -1.263 0.987 30.197 1.00 0.00 H +ATOM 354 CB ARG 23 -1.884 3.000 29.965 1.00 0.00 C +ATOM 355 HB2 ARG 23 -2.862 2.765 29.544 1.00 0.00 H +ATOM 356 HB3 ARG 23 -1.998 3.047 31.049 1.00 0.00 H +ATOM 357 CG ARG 23 -1.441 4.372 29.496 1.00 0.00 C +ATOM 358 HG2 ARG 23 -0.521 4.650 30.010 1.00 0.00 H +ATOM 359 HG3 ARG 23 -1.245 4.269 28.448 1.00 0.00 H +ATOM 360 CD ARG 23 -2.493 5.451 29.773 1.00 0.00 C +ATOM 361 HD2 ARG 23 -2.803 5.391 30.817 1.00 0.00 H +ATOM 362 HD3 ARG 23 -2.013 6.418 29.616 1.00 0.00 H +ATOM 363 NE ARG 23 -3.670 5.367 28.910 1.00 0.00 N +ATOM 364 HE ARG 23 -3.779 4.535 28.349 1.00 0.00 H +ATOM 365 CZ ARG 23 -4.570 6.341 28.783 1.00 0.00 C +ATOM 366 NH1 ARG 23 -4.429 7.474 29.458 1.00 0.00 N +ATOM 367 HH11 ARG 23 -3.614 7.617 30.035 1.00 0.00 H +ATOM 368 HH12 ARG 23 -5.111 8.210 29.350 1.00 0.00 H +ATOM 369 NH2 ARG 23 -5.611 6.191 27.979 1.00 0.00 N +ATOM 370 HH21 ARG 23 -6.272 6.948 27.873 1.00 0.00 H +ATOM 371 HH22 ARG 23 -5.707 5.356 27.419 1.00 0.00 H +ATOM 372 C ARG 23 -0.975 1.435 28.165 1.00 0.00 C +ATOM 373 O ARG 23 -1.614 2.080 27.328 1.00 0.00 O +ATOM 374 N GLN 24 -0.294 0.339 27.862 1.00 0.00 N +ATOM 375 H GLN 24 0.230 -0.135 28.583 1.00 0.00 H +ATOM 376 CA GLN 24 -0.243 -0.192 26.513 1.00 0.00 C +ATOM 377 HA GLN 24 -0.355 0.628 25.811 1.00 0.00 H +ATOM 378 CB GLN 24 1.126 -0.832 26.264 1.00 0.00 C +ATOM 379 HB2 GLN 24 1.358 -1.516 27.082 1.00 0.00 H +ATOM 380 HB3 GLN 24 1.082 -1.412 25.344 1.00 0.00 H +ATOM 381 CG GLN 24 2.244 0.177 26.127 1.00 0.00 C +ATOM 382 HG2 GLN 24 2.242 0.857 26.981 1.00 0.00 H +ATOM 383 HG3 GLN 24 3.194 -0.351 26.139 1.00 0.00 H +ATOM 384 CD GLN 24 2.135 0.945 24.837 1.00 0.00 C +ATOM 385 OE1 GLN 24 2.258 0.370 23.756 1.00 0.00 O +ATOM 386 NE2 GLN 24 1.869 2.242 24.933 1.00 0.00 N +ATOM 387 HE21 GLN 24 1.792 2.803 24.096 1.00 0.00 H +ATOM 388 HE22 GLN 24 1.807 2.679 25.845 1.00 0.00 H +ATOM 389 C GLN 24 -1.352 -1.206 26.255 1.00 0.00 C +ATOM 390 O GLN 24 -1.816 -1.887 27.170 1.00 0.00 O +ATOM 391 N SER 25 -1.764 -1.289 24.993 1.00 0.00 N +ATOM 392 H SER 25 -1.342 -0.691 24.295 1.00 0.00 H +ATOM 393 CA SER 25 -2.804 -2.213 24.554 1.00 0.00 C +ATOM 394 HA SER 25 -3.126 -2.835 25.387 1.00 0.00 H +ATOM 395 CB SER 25 -4.012 -1.436 24.026 1.00 0.00 C +ATOM 396 HB2 SER 25 -3.684 -0.827 23.183 1.00 0.00 H +ATOM 397 HB3 SER 25 -4.804 -2.086 23.668 1.00 0.00 H +ATOM 398 OG SER 25 -4.527 -0.573 25.015 1.00 0.00 O +ATOM 399 HG SER 25 -3.783 -0.110 25.405 1.00 0.00 H +ATOM 400 C SER 25 -2.236 -3.095 23.444 1.00 0.00 C +ATOM 401 O SER 25 -1.250 -2.730 22.804 1.00 0.00 O +ATOM 402 N PRO 26 -2.865 -4.255 23.187 1.00 0.00 N +ATOM 403 CD PRO 26 -2.473 -5.182 22.108 1.00 0.00 C +ATOM 404 HD2 PRO 26 -1.426 -5.471 22.190 1.00 0.00 H +ATOM 405 HD3 PRO 26 -2.679 -4.735 21.135 1.00 0.00 H +ATOM 406 CG PRO 26 -3.375 -6.384 22.341 1.00 0.00 C +ATOM 407 HG2 PRO 26 -2.936 -7.028 23.094 1.00 0.00 H +ATOM 408 HG3 PRO 26 -3.508 -6.977 21.450 1.00 0.00 H +ATOM 409 CB PRO 26 -4.635 -5.747 22.890 1.00 0.00 C +ATOM 410 HB2 PRO 26 -5.286 -6.481 23.361 1.00 0.00 H +ATOM 411 HB3 PRO 26 -5.168 -5.219 22.097 1.00 0.00 H +ATOM 412 CA PRO 26 -4.061 -4.747 23.888 1.00 0.00 C +ATOM 413 HA PRO 26 -4.808 -3.989 24.090 1.00 0.00 H +ATOM 414 C PRO 26 -3.671 -5.445 25.186 1.00 0.00 C +ATOM 415 O PRO 26 -2.487 -5.508 25.531 1.00 0.00 O +ATOM 416 N VAL 27 -4.670 -5.970 25.890 1.00 0.00 N +ATOM 417 H VAL 27 -5.613 -5.914 25.535 1.00 0.00 H +ATOM 418 CA VAL 27 -4.463 -6.683 27.145 1.00 0.00 C +ATOM 419 HA VAL 27 -3.435 -7.042 27.214 1.00 0.00 H +ATOM 420 CB VAL 27 -4.776 -5.794 28.411 1.00 0.00 C +ATOM 421 HB VAL 27 -4.572 -6.382 29.307 1.00 0.00 H +ATOM 422 CG1 VAL 27 -3.879 -4.571 28.460 1.00 0.00 C +ATOM 423 HG11 VAL 27 -4.028 -4.043 29.402 1.00 0.00 H +ATOM 424 HG12 VAL 27 -2.835 -4.872 28.390 1.00 0.00 H +ATOM 425 HG13 VAL 27 -4.110 -3.892 27.639 1.00 0.00 H +ATOM 426 CG2 VAL 27 -6.249 -5.379 28.440 1.00 0.00 C +ATOM 427 HG21 VAL 27 -6.425 -4.700 29.275 1.00 0.00 H +ATOM 428 HG22 VAL 27 -6.523 -4.876 27.515 1.00 0.00 H +ATOM 429 HG23 VAL 27 -6.891 -6.249 28.581 1.00 0.00 H +ATOM 430 C VAL 27 -5.398 -7.886 27.176 1.00 0.00 C +ATOM 431 O VAL 27 -6.319 -8.005 26.358 1.00 0.00 O +ATOM 432 N ASP 28 -5.122 -8.807 28.089 1.00 0.00 N +ATOM 433 H ASP 28 -4.362 -8.668 28.738 1.00 0.00 H +ATOM 434 CA ASP 28 -5.963 -9.970 28.260 1.00 0.00 C +ATOM 435 HA ASP 28 -6.408 -10.276 27.315 1.00 0.00 H +ATOM 436 CB ASP 28 -5.184 -11.121 28.880 1.00 0.00 C +ATOM 437 HB2 ASP 28 -4.422 -11.453 28.174 1.00 0.00 H +ATOM 438 HB3 ASP 28 -4.679 -10.774 29.784 1.00 0.00 H +ATOM 439 CG ASP 28 -6.072 -12.292 29.220 1.00 0.00 C +ATOM 440 OD1 ASP 28 -6.855 -12.729 28.348 1.00 0.00 O +ATOM 441 OD2 ASP 28 -6.003 -12.770 30.367 1.00 0.00 O +ATOM 442 C ASP 28 -7.044 -9.528 29.231 1.00 0.00 C +ATOM 443 O ASP 28 -6.753 -8.867 30.226 1.00 0.00 O +ATOM 444 N ILE 29 -8.289 -9.846 28.914 1.00 0.00 N +ATOM 445 H ILE 29 -8.477 -10.400 28.091 1.00 0.00 H +ATOM 446 CA ILE 29 -9.402 -9.495 29.773 1.00 0.00 C +ATOM 447 HA ILE 29 -9.129 -8.663 30.423 1.00 0.00 H +ATOM 448 CB ILE 29 -10.627 -9.046 28.951 1.00 0.00 C +ATOM 449 HB ILE 29 -10.857 -9.810 28.208 1.00 0.00 H +ATOM 450 CG2 ILE 29 -11.861 -8.888 29.863 1.00 0.00 C +ATOM 451 HG21 ILE 29 -12.716 -8.550 29.284 1.00 0.00 H +ATOM 452 HG22 ILE 29 -12.151 -9.840 30.306 1.00 0.00 H +ATOM 453 HG23 ILE 29 -11.657 -8.169 30.657 1.00 0.00 H +ATOM 454 CG1 ILE 29 -10.309 -7.732 28.232 1.00 0.00 C +ATOM 455 HG12 ILE 29 -10.174 -6.937 28.961 1.00 0.00 H +ATOM 456 HG13 ILE 29 -9.380 -7.839 27.671 1.00 0.00 H +ATOM 457 CD1 ILE 29 -11.372 -7.304 27.249 1.00 0.00 C +ATOM 458 HD11 ILE 29 -12.277 -6.994 27.770 1.00 0.00 H +ATOM 459 HD12 ILE 29 -11.005 -6.455 26.673 1.00 0.00 H +ATOM 460 HD13 ILE 29 -11.602 -8.121 26.564 1.00 0.00 H +ATOM 461 C ILE 29 -9.769 -10.685 30.651 1.00 0.00 C +ATOM 462 O ILE 29 -10.283 -11.696 30.165 1.00 0.00 O +ATOM 463 N ASP 30 -9.393 -10.603 31.925 1.00 0.00 N +ATOM 464 H ASP 30 -8.909 -9.784 32.260 1.00 0.00 H +ATOM 465 CA ASP 30 -9.718 -11.653 32.885 1.00 0.00 C +ATOM 466 HA ASP 30 -9.707 -12.632 32.404 1.00 0.00 H +ATOM 467 CB ASP 30 -8.720 -11.657 34.049 1.00 0.00 C +ATOM 468 HB2 ASP 30 -7.713 -11.716 33.632 1.00 0.00 H +ATOM 469 HB3 ASP 30 -8.786 -10.726 34.614 1.00 0.00 H +ATOM 470 CG ASP 30 -8.920 -12.840 34.997 1.00 0.00 C +ATOM 471 OD1 ASP 30 -10.073 -13.149 35.371 1.00 0.00 O +ATOM 472 OD2 ASP 30 -7.910 -13.468 35.371 1.00 0.00 O +ATOM 473 C ASP 30 -11.118 -11.299 33.385 1.00 0.00 C +ATOM 474 O ASP 30 -11.294 -10.352 34.153 1.00 0.00 O +ATOM 475 N THR 31 -12.106 -12.064 32.944 1.00 0.00 N +ATOM 476 H THR 31 -11.895 -12.843 32.334 1.00 0.00 H +ATOM 477 CA THR 31 -13.494 -11.824 33.305 1.00 0.00 C +ATOM 478 HA THR 31 -13.742 -10.805 33.004 1.00 0.00 H +ATOM 479 CB THR 31 -14.431 -12.778 32.551 1.00 0.00 C +ATOM 480 HB THR 31 -15.462 -12.558 32.830 1.00 0.00 H +ATOM 481 CG2 THR 31 -14.272 -12.593 31.044 1.00 0.00 C +ATOM 482 HG21 THR 31 -15.060 -13.140 30.526 1.00 0.00 H +ATOM 483 HG22 THR 31 -14.344 -11.536 30.793 1.00 0.00 H +ATOM 484 HG23 THR 31 -13.304 -12.966 30.709 1.00 0.00 H +ATOM 485 OG1 THR 31 -14.119 -14.135 32.907 1.00 0.00 O +ATOM 486 HG1 THR 31 -13.453 -14.474 32.295 1.00 0.00 H +ATOM 487 C THR 31 -13.785 -11.934 34.798 1.00 0.00 C +ATOM 488 O THR 31 -14.740 -11.343 35.284 1.00 0.00 O +ATOM 489 N HIP 32 -12.968 -12.690 35.520 1.00 0.00 N +ATOM 490 H HIP 32 -12.172 -13.140 35.084 1.00 0.00 H +ATOM 491 CA HIP 32 -13.177 -12.865 36.952 1.00 0.00 C +ATOM 492 HA HIP 32 -14.252 -12.870 37.135 1.00 0.00 H +ATOM 493 CB HIP 32 -12.660 -14.227 37.393 1.00 0.00 C +ATOM 494 HB2 HIP 32 -11.597 -14.307 37.163 1.00 0.00 H +ATOM 495 HB3 HIP 32 -12.770 -14.317 38.474 1.00 0.00 H +ATOM 496 CG HIP 32 -13.388 -15.367 36.759 1.00 0.00 C +ATOM 497 ND1 HIP 32 -14.688 -15.690 37.085 1.00 0.00 N +ATOM 498 HD1 HIP 32 -15.259 -15.191 37.753 1.00 0.00 H +ATOM 499 CE1 HIP 32 -15.085 -16.710 36.344 1.00 0.00 C +ATOM 500 HE1 HIP 32 -16.069 -17.158 36.358 1.00 0.00 H +ATOM 501 NE2 HIP 32 -14.089 -17.060 35.550 1.00 0.00 N +ATOM 502 HE2 HIP 32 -14.125 -17.775 34.836 1.00 0.00 H +ATOM 503 CD2 HIP 32 -13.014 -16.238 35.790 1.00 0.00 C +ATOM 504 HD2 HIP 32 -12.065 -16.245 35.269 1.00 0.00 H +ATOM 505 C HIP 32 -12.610 -11.763 37.839 1.00 0.00 C +ATOM 506 O HIP 32 -13.047 -11.600 38.967 1.00 0.00 O +ATOM 507 N THR 33 -11.660 -10.993 37.327 1.00 0.00 N +ATOM 508 H THR 33 -11.317 -11.167 36.391 1.00 0.00 H +ATOM 509 CA THR 33 -11.063 -9.920 38.111 1.00 0.00 C +ATOM 510 HA THR 33 -11.324 -10.042 39.162 1.00 0.00 H +ATOM 511 CB THR 33 -9.534 -9.985 38.019 1.00 0.00 C +ATOM 512 HB THR 33 -9.199 -9.688 37.024 1.00 0.00 H +ATOM 513 CG2 THR 33 -8.893 -9.089 39.069 1.00 0.00 C +ATOM 514 HG21 THR 33 -7.853 -9.385 39.213 1.00 0.00 H +ATOM 515 HG22 THR 33 -8.887 -8.052 38.738 1.00 0.00 H +ATOM 516 HG23 THR 33 -9.415 -9.174 40.023 1.00 0.00 H +ATOM 517 OG1 THR 33 -9.118 -11.333 38.263 1.00 0.00 O +ATOM 518 HG1 THR 33 -9.178 -11.828 37.442 1.00 0.00 H +ATOM 519 C THR 33 -11.569 -8.539 37.682 1.00 0.00 C +ATOM 520 O THR 33 -11.236 -7.523 38.295 1.00 0.00 O +ATOM 521 N ALA 34 -12.366 -8.512 36.621 1.00 0.00 N +ATOM 522 H ALA 34 -12.600 -9.371 36.143 1.00 0.00 H +ATOM 523 CA ALA 34 -12.933 -7.273 36.115 1.00 0.00 C +ATOM 524 HA ALA 34 -12.140 -6.530 36.028 1.00 0.00 H +ATOM 525 CB ALA 34 -13.559 -7.500 34.741 1.00 0.00 C +ATOM 526 HB1 ALA 34 -13.996 -6.569 34.379 1.00 0.00 H +ATOM 527 HB2 ALA 34 -12.794 -7.826 34.036 1.00 0.00 H +ATOM 528 HB3 ALA 34 -14.338 -8.262 34.801 1.00 0.00 H +ATOM 529 C ALA 34 -13.990 -6.810 37.118 1.00 0.00 C +ATOM 530 O ALA 34 -14.801 -7.605 37.588 1.00 0.00 O +ATOM 531 N LYS 35 -13.986 -5.518 37.423 1.00 0.00 N +ATOM 532 H LYS 35 -13.315 -4.909 36.975 1.00 0.00 H +ATOM 533 CA LYS 35 -14.910 -4.941 38.384 1.00 0.00 C +ATOM 534 HA LYS 35 -15.149 -5.706 39.125 1.00 0.00 H +ATOM 535 CB LYS 35 -14.234 -3.773 39.117 1.00 0.00 C +ATOM 536 HB2 LYS 35 -13.153 -3.900 39.040 1.00 0.00 H +ATOM 537 HB3 LYS 35 -14.464 -2.820 38.638 1.00 0.00 H +ATOM 538 CG LYS 35 -14.537 -3.676 40.617 1.00 0.00 C +ATOM 539 HG2 LYS 35 -14.231 -4.606 41.099 1.00 0.00 H +ATOM 540 HG3 LYS 35 -13.944 -2.861 41.035 1.00 0.00 H +ATOM 541 CD LYS 35 -16.012 -3.423 40.907 1.00 0.00 C +ATOM 542 HD2 LYS 35 -16.319 -2.473 40.468 1.00 0.00 H +ATOM 543 HD3 LYS 35 -16.600 -4.228 40.479 1.00 0.00 H +ATOM 544 CE LYS 35 -16.329 -3.433 42.409 1.00 0.00 C +ATOM 545 HE2 LYS 35 -17.412 -3.379 42.531 1.00 0.00 H +ATOM 546 HE3 LYS 35 -15.983 -4.375 42.837 1.00 0.00 H +ATOM 547 NZ LYS 35 -15.705 -2.298 43.140 1.00 0.00 N +ATOM 548 HZ1 LYS 35 -14.701 -2.341 43.040 1.00 0.00 H +ATOM 549 HZ2 LYS 35 -16.043 -1.424 42.761 1.00 0.00 H +ATOM 550 HZ3 LYS 35 -15.947 -2.351 44.120 1.00 0.00 H +ATOM 551 C LYS 35 -16.200 -4.436 37.762 1.00 0.00 C +ATOM 552 O LYS 35 -16.184 -3.523 36.938 1.00 0.00 O +ATOM 553 N TYR 36 -17.320 -5.029 38.152 1.00 0.00 N +ATOM 554 H TYR 36 -17.299 -5.802 38.800 1.00 0.00 H +ATOM 555 CA TYR 36 -18.602 -4.550 37.671 1.00 0.00 C +ATOM 556 HA TYR 36 -18.609 -4.505 36.582 1.00 0.00 H +ATOM 557 CB TYR 36 -19.748 -5.437 38.159 1.00 0.00 C +ATOM 558 HB2 TYR 36 -19.717 -6.384 37.619 1.00 0.00 H +ATOM 559 HB3 TYR 36 -19.615 -5.649 39.221 1.00 0.00 H +ATOM 560 CG TYR 36 -21.102 -4.792 37.942 1.00 0.00 C +ATOM 561 CD1 TYR 36 -21.518 -4.406 36.661 1.00 0.00 C +ATOM 562 HD1 TYR 36 -20.871 -4.590 35.819 1.00 0.00 H +ATOM 563 CE1 TYR 36 -22.726 -3.761 36.459 1.00 0.00 C +ATOM 564 HE1 TYR 36 -23.022 -3.459 35.468 1.00 0.00 H +ATOM 565 CZ TYR 36 -23.545 -3.494 37.543 1.00 0.00 C +ATOM 566 OH TYR 36 -24.742 -2.846 37.354 1.00 0.00 O +ATOM 567 HH TYR 36 -24.901 -2.637 36.430 1.00 0.00 H +ATOM 568 CE2 TYR 36 -23.164 -3.868 38.824 1.00 0.00 C +ATOM 569 HE2 TYR 36 -23.811 -3.666 39.664 1.00 0.00 H +ATOM 570 CD2 TYR 36 -21.943 -4.516 39.017 1.00 0.00 C +ATOM 571 HD2 TYR 36 -21.643 -4.786 40.019 1.00 0.00 H +ATOM 572 C TYR 36 -18.771 -3.159 38.277 1.00 0.00 C +ATOM 573 O TYR 36 -18.723 -3.005 39.501 1.00 0.00 O +ATOM 574 N ASP 37 -18.943 -2.153 37.432 1.00 0.00 N +ATOM 575 H ASP 37 -18.995 -2.329 36.437 1.00 0.00 H +ATOM 576 CA ASP 37 -19.120 -0.791 37.903 1.00 0.00 C +ATOM 577 HA ASP 37 -18.924 -0.735 38.968 1.00 0.00 H +ATOM 578 CB ASP 37 -18.084 0.122 37.249 1.00 0.00 C +ATOM 579 HB2 ASP 37 -17.101 -0.333 37.386 1.00 0.00 H +ATOM 580 HB3 ASP 37 -18.260 0.182 36.180 1.00 0.00 H +ATOM 581 CG ASP 37 -18.044 1.502 37.871 1.00 0.00 C +ATOM 582 OD1 ASP 37 -19.107 2.009 38.274 1.00 0.00 O +ATOM 583 OD2 ASP 37 -16.942 2.083 37.960 1.00 0.00 O +ATOM 584 C ASP 37 -20.542 -0.337 37.559 1.00 0.00 C +ATOM 585 O ASP 37 -20.841 -0.030 36.404 1.00 0.00 O +ATOM 586 N PRO 38 -21.424 -0.240 38.571 1.00 0.00 N +ATOM 587 CD PRO 38 -21.148 -0.492 39.999 1.00 0.00 C +ATOM 588 HD2 PRO 38 -20.212 -0.045 40.332 1.00 0.00 H +ATOM 589 HD3 PRO 38 -21.175 -1.563 40.204 1.00 0.00 H +ATOM 590 CG PRO 38 -22.296 0.217 40.682 1.00 0.00 C +ATOM 591 HG2 PRO 38 -22.103 1.290 40.734 1.00 0.00 H +ATOM 592 HG3 PRO 38 -22.476 -0.187 41.678 1.00 0.00 H +ATOM 593 CB PRO 38 -23.435 -0.065 39.762 1.00 0.00 C +ATOM 594 HB2 PRO 38 -24.282 0.594 39.956 1.00 0.00 H +ATOM 595 HB3 PRO 38 -23.743 -1.108 39.858 1.00 0.00 H +ATOM 596 CA PRO 38 -22.819 0.175 38.381 1.00 0.00 C +ATOM 597 HA PRO 38 -23.294 -0.494 37.663 1.00 0.00 H +ATOM 598 C PRO 38 -23.039 1.610 37.900 1.00 0.00 C +ATOM 599 O PRO 38 -24.118 1.936 37.410 1.00 0.00 O +ATOM 600 N SER 39 -22.039 2.471 38.054 1.00 0.00 N +ATOM 601 H SER 39 -21.153 2.164 38.432 1.00 0.00 H +ATOM 602 CA SER 39 -22.184 3.853 37.612 1.00 0.00 C +ATOM 603 HA SER 39 -23.216 4.164 37.776 1.00 0.00 H +ATOM 604 CB SER 39 -21.316 4.791 38.459 1.00 0.00 C +ATOM 605 HB2 SER 39 -21.426 5.817 38.107 1.00 0.00 H +ATOM 606 HB3 SER 39 -21.656 4.742 39.494 1.00 0.00 H +ATOM 607 OG SER 39 -19.949 4.424 38.418 1.00 0.00 O +ATOM 608 HG SER 39 -19.849 3.464 38.458 1.00 0.00 H +ATOM 609 C SER 39 -21.895 4.044 36.115 1.00 0.00 C +ATOM 610 O SER 39 -22.065 5.145 35.576 1.00 0.00 O +ATOM 611 N LEU 40 -21.435 2.984 35.452 1.00 0.00 N +ATOM 612 H LEU 40 -21.308 2.100 35.926 1.00 0.00 H +ATOM 613 CA LEU 40 -21.146 3.056 34.023 1.00 0.00 C +ATOM 614 HA LEU 40 -20.548 3.943 33.822 1.00 0.00 H +ATOM 615 CB LEU 40 -20.396 1.806 33.543 1.00 0.00 C +ATOM 616 HB2 LEU 40 -20.869 0.931 33.991 1.00 0.00 H +ATOM 617 HB3 LEU 40 -20.572 1.716 32.475 1.00 0.00 H +ATOM 618 CG LEU 40 -18.883 1.712 33.763 1.00 0.00 C +ATOM 619 HG LEU 40 -18.677 1.775 34.828 1.00 0.00 H +ATOM 620 CD1 LEU 40 -18.357 0.391 33.213 1.00 0.00 C +ATOM 621 HD11 LEU 40 -17.280 0.329 33.363 1.00 0.00 H +ATOM 622 HD12 LEU 40 -18.830 -0.437 33.741 1.00 0.00 H +ATOM 623 HD13 LEU 40 -18.578 0.307 32.150 1.00 0.00 H +ATOM 624 CD2 LEU 40 -18.189 2.877 33.090 1.00 0.00 C +ATOM 625 HD21 LEU 40 -17.110 2.744 33.166 1.00 0.00 H +ATOM 626 HD22 LEU 40 -18.471 2.931 32.038 1.00 0.00 H +ATOM 627 HD23 LEU 40 -18.438 3.814 33.586 1.00 0.00 H +ATOM 628 C LEU 40 -22.460 3.180 33.258 1.00 0.00 C +ATOM 629 O LEU 40 -23.348 2.341 33.410 1.00 0.00 O +ATOM 630 N LYS 41 -22.593 4.240 32.467 1.00 0.00 N +ATOM 631 H LYS 41 -21.832 4.897 32.381 1.00 0.00 H +ATOM 632 CA LYS 41 -23.798 4.454 31.665 1.00 0.00 C +ATOM 633 HA LYS 41 -24.662 4.214 32.284 1.00 0.00 H +ATOM 634 CB LYS 41 -23.901 5.915 31.227 1.00 0.00 C +ATOM 635 HB2 LYS 41 -22.987 6.172 30.689 1.00 0.00 H +ATOM 636 HB3 LYS 41 -24.738 6.044 30.540 1.00 0.00 H +ATOM 637 CG LYS 41 -24.087 6.866 32.378 1.00 0.00 C +ATOM 638 HG2 LYS 41 -25.081 6.730 32.808 1.00 0.00 H +ATOM 639 HG3 LYS 41 -23.353 6.612 33.140 1.00 0.00 H +ATOM 640 CD LYS 41 -23.915 8.308 31.944 1.00 0.00 C +ATOM 641 HD2 LYS 41 -23.020 8.405 31.326 1.00 0.00 H +ATOM 642 HD3 LYS 41 -24.781 8.626 31.362 1.00 0.00 H +ATOM 643 CE LYS 41 -23.751 9.213 33.166 1.00 0.00 C +ATOM 644 HE2 LYS 41 -23.570 10.230 32.815 1.00 0.00 H +ATOM 645 HE3 LYS 41 -24.672 9.206 33.750 1.00 0.00 H +ATOM 646 NZ LYS 41 -22.603 8.787 34.039 1.00 0.00 N +ATOM 647 HZ1 LYS 41 -22.842 7.942 34.543 1.00 0.00 H +ATOM 648 HZ2 LYS 41 -21.788 8.604 33.467 1.00 0.00 H +ATOM 649 HZ3 LYS 41 -22.379 9.518 34.701 1.00 0.00 H +ATOM 650 C LYS 41 -23.791 3.567 30.428 1.00 0.00 C +ATOM 651 O LYS 41 -22.755 3.021 30.041 1.00 0.00 O +ATOM 652 N PRO 42 -24.967 3.362 29.822 1.00 0.00 N +ATOM 653 CD PRO 42 -26.324 3.750 30.246 1.00 0.00 C +ATOM 654 HD2 PRO 42 -26.605 4.699 29.788 1.00 0.00 H +ATOM 655 HD3 PRO 42 -26.437 3.790 31.328 1.00 0.00 H +ATOM 656 CG PRO 42 -27.155 2.626 29.689 1.00 0.00 C +ATOM 657 HG2 PRO 42 -28.205 2.908 29.599 1.00 0.00 H +ATOM 658 HG3 PRO 42 -27.047 1.733 30.308 1.00 0.00 H +ATOM 659 CB PRO 42 -26.518 2.409 28.344 1.00 0.00 C +ATOM 660 HB2 PRO 42 -26.845 3.194 27.658 1.00 0.00 H +ATOM 661 HB3 PRO 42 -26.771 1.429 27.938 1.00 0.00 H +ATOM 662 CA PRO 42 -25.014 2.525 28.622 1.00 0.00 C +ATOM 663 HA PRO 42 -24.566 1.546 28.801 1.00 0.00 H +ATOM 664 C PRO 42 -24.323 3.288 27.490 1.00 0.00 C +ATOM 665 O PRO 42 -24.183 4.514 27.551 1.00 0.00 O +ATOM 666 N LEU 43 -23.875 2.562 26.477 1.00 0.00 N +ATOM 667 H LEU 43 -24.014 1.562 26.470 1.00 0.00 H +ATOM 668 CA LEU 43 -23.232 3.177 25.333 1.00 0.00 C +ATOM 669 HA LEU 43 -22.546 3.957 25.668 1.00 0.00 H +ATOM 670 CB LEU 43 -22.460 2.137 24.526 1.00 0.00 C +ATOM 671 HB2 LEU 43 -23.099 1.256 24.441 1.00 0.00 H +ATOM 672 HB3 LEU 43 -22.342 2.521 23.510 1.00 0.00 H +ATOM 673 CG LEU 43 -21.084 1.689 24.988 1.00 0.00 C +ATOM 674 HG LEU 43 -21.161 1.315 26.006 1.00 0.00 H +ATOM 675 CD1 LEU 43 -20.625 0.554 24.080 1.00 0.00 C +ATOM 676 HD11 LEU 43 -19.710 0.117 24.471 1.00 0.00 H +ATOM 677 HD12 LEU 43 -21.375 -0.237 24.057 1.00 0.00 H +ATOM 678 HD13 LEU 43 -20.455 0.918 23.066 1.00 0.00 H +ATOM 679 CD2 LEU 43 -20.107 2.869 24.954 1.00 0.00 C +ATOM 680 HD21 LEU 43 -19.197 2.595 24.429 1.00 0.00 H +ATOM 681 HD22 LEU 43 -20.533 3.734 24.444 1.00 0.00 H +ATOM 682 HD23 LEU 43 -19.847 3.150 25.972 1.00 0.00 H +ATOM 683 C LEU 43 -24.280 3.789 24.419 1.00 0.00 C +ATOM 684 O LEU 43 -25.337 3.197 24.180 1.00 0.00 O +ATOM 685 N SER 44 -23.958 4.956 23.884 1.00 0.00 N +ATOM 686 H SER 44 -23.069 5.378 24.109 1.00 0.00 H +ATOM 687 CA SER 44 -24.828 5.648 22.954 1.00 0.00 C +ATOM 688 HA SER 44 -25.765 5.108 22.805 1.00 0.00 H +ATOM 689 CB SER 44 -25.152 7.052 23.465 1.00 0.00 C +ATOM 690 HB2 SER 44 -25.652 6.975 24.431 1.00 0.00 H +ATOM 691 HB3 SER 44 -24.233 7.616 23.589 1.00 0.00 H +ATOM 692 OG SER 44 -26.002 7.737 22.561 1.00 0.00 O +ATOM 693 HG SER 44 -25.546 7.834 21.725 1.00 0.00 H +ATOM 694 C SER 44 -24.053 5.714 21.638 1.00 0.00 C +ATOM 695 O SER 44 -23.012 6.374 21.548 1.00 0.00 O +ATOM 696 N VAL 45 -24.531 4.965 20.649 1.00 0.00 N +ATOM 697 H VAL 45 -25.367 4.418 20.799 1.00 0.00 H +ATOM 698 CA VAL 45 -23.909 4.901 19.330 1.00 0.00 C +ATOM 699 HA VAL 45 -22.971 5.458 19.317 1.00 0.00 H +ATOM 700 CB VAL 45 -23.611 3.425 18.935 1.00 0.00 C +ATOM 701 HB VAL 45 -24.547 2.872 18.848 1.00 0.00 H +ATOM 702 CG1 VAL 45 -22.891 3.358 17.607 1.00 0.00 C +ATOM 703 HG11 VAL 45 -22.632 2.326 17.373 1.00 0.00 H +ATOM 704 HG12 VAL 45 -23.522 3.739 16.805 1.00 0.00 H +ATOM 705 HG13 VAL 45 -21.974 3.945 17.650 1.00 0.00 H +ATOM 706 CG2 VAL 45 -22.779 2.745 20.003 1.00 0.00 C +ATOM 707 HG21 VAL 45 -22.516 1.735 19.686 1.00 0.00 H +ATOM 708 HG22 VAL 45 -21.867 3.305 20.177 1.00 0.00 H +ATOM 709 HG23 VAL 45 -23.335 2.664 20.937 1.00 0.00 H +ATOM 710 C VAL 45 -24.869 5.507 18.304 1.00 0.00 C +ATOM 711 O VAL 45 -25.910 4.917 18.012 1.00 0.00 O +ATOM 712 N SER 46 -24.535 6.686 17.782 1.00 0.00 N +ATOM 713 H SER 46 -23.671 7.132 18.055 1.00 0.00 H +ATOM 714 CA SER 46 -25.373 7.355 16.783 1.00 0.00 C +ATOM 715 HA SER 46 -26.348 6.873 16.709 1.00 0.00 H +ATOM 716 CB SER 46 -25.613 8.817 17.176 1.00 0.00 C +ATOM 717 HB2 SER 46 -24.675 9.366 17.118 1.00 0.00 H +ATOM 718 HB3 SER 46 -26.330 9.266 16.488 1.00 0.00 H +ATOM 719 OG SER 46 -26.098 8.922 18.501 1.00 0.00 O +ATOM 720 HG SER 46 -26.963 8.503 18.532 1.00 0.00 H +ATOM 721 C SER 46 -24.698 7.296 15.407 1.00 0.00 C +ATOM 722 O SER 46 -24.004 8.228 15.005 1.00 0.00 O +ATOM 723 N TYR 47 -24.925 6.205 14.684 1.00 0.00 N +ATOM 724 H TYR 47 -25.509 5.472 15.060 1.00 0.00 H +ATOM 725 CA TYR 47 -24.326 6.001 13.365 1.00 0.00 C +ATOM 726 HA TYR 47 -23.544 6.736 13.184 1.00 0.00 H +ATOM 727 CB TYR 47 -23.705 4.601 13.287 1.00 0.00 C +ATOM 728 HB2 TYR 47 -24.441 3.893 13.659 1.00 0.00 H +ATOM 729 HB3 TYR 47 -23.473 4.342 12.255 1.00 0.00 H +ATOM 730 CG TYR 47 -22.423 4.379 14.063 1.00 0.00 C +ATOM 731 CD1 TYR 47 -21.739 5.433 14.664 1.00 0.00 C +ATOM 732 HD1 TYR 47 -22.101 6.445 14.621 1.00 0.00 H +ATOM 733 CE1 TYR 47 -20.533 5.216 15.352 1.00 0.00 C +ATOM 734 HE1 TYR 47 -20.012 6.042 15.815 1.00 0.00 H +ATOM 735 CZ TYR 47 -20.018 3.929 15.433 1.00 0.00 C +ATOM 736 OH TYR 47 -18.833 3.682 16.098 1.00 0.00 O +ATOM 737 HH TYR 47 -18.418 4.475 16.455 1.00 0.00 H +ATOM 738 CE2 TYR 47 -20.690 2.871 14.842 1.00 0.00 C +ATOM 739 HE2 TYR 47 -20.291 1.869 14.909 1.00 0.00 H +ATOM 740 CD2 TYR 47 -21.880 3.102 14.166 1.00 0.00 C +ATOM 741 HD2 TYR 47 -22.391 2.268 13.705 1.00 0.00 H +ATOM 742 C TYR 47 -25.284 6.169 12.177 1.00 0.00 C +ATOM 743 O TYR 47 -24.943 5.795 11.053 1.00 0.00 O +ATOM 744 N ASP 48 -26.469 6.727 12.402 1.00 0.00 N +ATOM 745 H ASP 48 -26.727 7.063 13.320 1.00 0.00 H +ATOM 746 CA ASP 48 -27.422 6.885 11.303 1.00 0.00 C +ATOM 747 HA ASP 48 -27.474 5.924 10.789 1.00 0.00 H +ATOM 748 CB ASP 48 -28.845 7.157 11.822 1.00 0.00 C +ATOM 749 HB2 ASP 48 -29.528 7.235 10.974 1.00 0.00 H +ATOM 750 HB3 ASP 48 -29.164 6.306 12.425 1.00 0.00 H +ATOM 751 CG ASP 48 -28.941 8.408 12.678 1.00 0.00 C +ATOM 752 OD1 ASP 48 -28.397 8.411 13.808 1.00 0.00 O +ATOM 753 OD2 ASP 48 -29.589 9.382 12.232 1.00 0.00 O +ATOM 754 C ASP 48 -27.030 7.907 10.238 1.00 0.00 C +ATOM 755 O ASP 48 -27.402 7.760 9.083 1.00 0.00 O +ATOM 756 N GLN 49 -26.256 8.916 10.612 1.00 0.00 N +ATOM 757 H GLN 49 -25.976 9.008 11.578 1.00 0.00 H +ATOM 758 CA GLN 49 -25.839 9.941 9.668 1.00 0.00 C +ATOM 759 HA GLN 49 -26.504 9.953 8.804 1.00 0.00 H +ATOM 760 CB GLN 49 -25.919 11.314 10.330 1.00 0.00 C +ATOM 761 HB2 GLN 49 -25.441 11.316 11.283 1.00 0.00 H +ATOM 762 HB3 GLN 49 -25.447 12.078 9.713 1.00 0.00 H +ATOM 763 CG GLN 49 -27.324 11.761 10.663 1.00 0.00 C +ATOM 764 HG2 GLN 49 -27.911 10.932 11.052 1.00 0.00 H +ATOM 765 HG3 GLN 49 -27.270 12.519 11.447 1.00 0.00 H +ATOM 766 CD GLN 49 -28.023 12.367 9.470 1.00 0.00 C +ATOM 767 OE1 GLN 49 -28.863 11.731 8.829 1.00 0.00 O +ATOM 768 NE2 GLN 49 -27.673 13.609 9.157 1.00 0.00 N +ATOM 769 HE21 GLN 49 -28.122 14.061 8.376 1.00 0.00 H +ATOM 770 HE22 GLN 49 -26.994 14.097 9.719 1.00 0.00 H +ATOM 771 C GLN 49 -24.422 9.714 9.145 1.00 0.00 C +ATOM 772 O GLN 49 -23.791 10.637 8.624 1.00 0.00 O +ATOM 773 N ALA 50 -23.922 8.491 9.277 1.00 0.00 N +ATOM 774 H ALA 50 -24.480 7.757 9.691 1.00 0.00 H +ATOM 775 CA ALA 50 -22.570 8.173 8.826 1.00 0.00 C +ATOM 776 HA ALA 50 -21.899 8.856 9.350 1.00 0.00 H +ATOM 777 CB ALA 50 -22.181 6.760 9.259 1.00 0.00 C +ATOM 778 HB1 ALA 50 -21.116 6.602 9.093 1.00 0.00 H +ATOM 779 HB2 ALA 50 -22.401 6.613 10.316 1.00 0.00 H +ATOM 780 HB3 ALA 50 -22.749 6.029 8.682 1.00 0.00 H +ATOM 781 C ALA 50 -22.334 8.356 7.316 1.00 0.00 C +ATOM 782 O ALA 50 -23.193 8.051 6.479 1.00 0.00 O +ATOM 783 N THR 51 -21.155 8.862 6.983 1.00 0.00 N +ATOM 784 H THR 51 -20.490 9.109 7.701 1.00 0.00 H +ATOM 785 CA THR 51 -20.784 9.081 5.595 1.00 0.00 C +ATOM 786 HA THR 51 -21.497 8.604 4.921 1.00 0.00 H +ATOM 787 CB THR 51 -20.742 10.592 5.260 1.00 0.00 C +ATOM 788 HB THR 51 -19.995 11.073 5.884 1.00 0.00 H +ATOM 789 CG2 THR 51 -20.400 10.806 3.785 1.00 0.00 C +ATOM 790 HG21 THR 51 -19.613 10.136 3.439 1.00 0.00 H +ATOM 791 HG22 THR 51 -21.288 10.651 3.168 1.00 0.00 H +ATOM 792 HG23 THR 51 -20.048 11.830 3.648 1.00 0.00 H +ATOM 793 OG1 THR 51 -22.019 11.182 5.534 1.00 0.00 O +ATOM 794 HG1 THR 51 -22.695 10.516 5.388 1.00 0.00 H +ATOM 795 C THR 51 -19.409 8.465 5.340 1.00 0.00 C +ATOM 796 O THR 51 -18.388 9.032 5.733 1.00 0.00 O +ATOM 797 N SER 52 -19.394 7.266 4.767 1.00 0.00 N +ATOM 798 H SER 52 -20.258 6.817 4.500 1.00 0.00 H +ATOM 799 CA SER 52 -18.139 6.593 4.442 1.00 0.00 C +ATOM 800 HA SER 52 -17.408 6.751 5.235 1.00 0.00 H +ATOM 801 CB SER 52 -18.350 5.083 4.262 1.00 0.00 C +ATOM 802 HB2 SER 52 -17.390 4.605 4.063 1.00 0.00 H +ATOM 803 HB3 SER 52 -18.759 4.670 5.184 1.00 0.00 H +ATOM 804 OG SER 52 -19.238 4.801 3.195 1.00 0.00 O +ATOM 805 HG SER 52 -18.728 4.848 2.378 1.00 0.00 H +ATOM 806 C SER 52 -17.662 7.238 3.146 1.00 0.00 C +ATOM 807 O SER 52 -18.480 7.631 2.301 1.00 0.00 O +ATOM 808 N LEU 53 -16.350 7.344 2.986 1.00 0.00 N +ATOM 809 H LEU 53 -15.722 7.000 3.696 1.00 0.00 H +ATOM 810 CA LEU 53 -15.793 7.990 1.809 1.00 0.00 C +ATOM 811 HA LEU 53 -16.586 8.332 1.146 1.00 0.00 H +ATOM 812 CB LEU 53 -14.997 9.224 2.233 1.00 0.00 C +ATOM 813 HB2 LEU 53 -14.182 8.879 2.873 1.00 0.00 H +ATOM 814 HB3 LEU 53 -14.534 9.653 1.342 1.00 0.00 H +ATOM 815 CG LEU 53 -15.715 10.345 2.982 1.00 0.00 C +ATOM 816 HG LEU 53 -16.265 9.927 3.826 1.00 0.00 H +ATOM 817 CD1 LEU 53 -14.686 11.326 3.538 1.00 0.00 C +ATOM 818 HD11 LEU 53 -15.177 12.176 4.006 1.00 0.00 H +ATOM 819 HD12 LEU 53 -14.064 10.828 4.283 1.00 0.00 H +ATOM 820 HD13 LEU 53 -14.051 11.695 2.732 1.00 0.00 H +ATOM 821 CD2 LEU 53 -16.702 11.032 2.054 1.00 0.00 C +ATOM 822 HD21 LEU 53 -17.186 11.858 2.574 1.00 0.00 H +ATOM 823 HD22 LEU 53 -16.187 11.420 1.175 1.00 0.00 H +ATOM 824 HD23 LEU 53 -17.473 10.330 1.739 1.00 0.00 H +ATOM 825 C LEU 53 -14.886 7.124 0.961 1.00 0.00 C +ATOM 826 O LEU 53 -15.075 7.013 -0.251 1.00 0.00 O +ATOM 827 N ARG 54 -13.917 6.488 1.610 1.00 0.00 N +ATOM 828 H ARG 54 -13.824 6.593 2.611 1.00 0.00 H +ATOM 829 CA ARG 54 -12.928 5.699 0.903 1.00 0.00 C +ATOM 830 HA ARG 54 -13.340 5.340 -0.040 1.00 0.00 H +ATOM 831 CB ARG 54 -11.745 6.618 0.615 1.00 0.00 C +ATOM 832 HB2 ARG 54 -12.118 7.508 0.105 1.00 0.00 H +ATOM 833 HB3 ARG 54 -11.342 6.933 1.562 1.00 0.00 H +ATOM 834 CG ARG 54 -10.659 6.023 -0.242 1.00 0.00 C +ATOM 835 HG2 ARG 54 -10.226 5.130 0.194 1.00 0.00 H +ATOM 836 HG3 ARG 54 -11.060 5.814 -1.229 1.00 0.00 H +ATOM 837 CD ARG 54 -9.526 7.019 -0.422 1.00 0.00 C +ATOM 838 HD2 ARG 54 -8.895 6.699 -1.247 1.00 0.00 H +ATOM 839 HD3 ARG 54 -9.944 7.991 -0.689 1.00 0.00 H +ATOM 840 NE ARG 54 -8.728 7.156 0.791 1.00 0.00 N +ATOM 841 HE ARG 54 -9.127 6.808 1.654 1.00 0.00 H +ATOM 842 CZ ARG 54 -7.568 7.800 0.854 1.00 0.00 C +ATOM 843 NH1 ARG 54 -7.063 8.373 -0.230 1.00 0.00 N +ATOM 844 HH11 ARG 54 -6.185 8.863 -0.180 1.00 0.00 H +ATOM 845 HH12 ARG 54 -7.573 8.325 -1.100 1.00 0.00 H +ATOM 846 NH2 ARG 54 -6.908 7.859 2.002 1.00 0.00 N +ATOM 847 HH21 ARG 54 -6.038 8.360 2.067 1.00 0.00 H +ATOM 848 HH22 ARG 54 -7.332 7.477 2.838 1.00 0.00 H +ATOM 849 C ARG 54 -12.436 4.500 1.699 1.00 0.00 C +ATOM 850 O ARG 54 -12.591 4.448 2.920 1.00 0.00 O +ATOM 851 N ILE 55 -11.892 3.520 0.988 1.00 0.00 N +ATOM 852 H ILE 55 -11.821 3.612 -0.015 1.00 0.00 H +ATOM 853 CA ILE 55 -11.316 2.337 1.601 1.00 0.00 C +ATOM 854 HA ILE 55 -11.322 2.461 2.671 1.00 0.00 H +ATOM 855 CB ILE 55 -12.087 1.041 1.254 1.00 0.00 C +ATOM 856 HB ILE 55 -13.127 1.183 1.551 1.00 0.00 H +ATOM 857 CG2 ILE 55 -12.039 0.748 -0.249 1.00 0.00 C +ATOM 858 HG21 ILE 55 -12.693 -0.089 -0.482 1.00 0.00 H +ATOM 859 HG22 ILE 55 -12.403 1.601 -0.811 1.00 0.00 H +ATOM 860 HG23 ILE 55 -11.032 0.487 -0.572 1.00 0.00 H +ATOM 861 CG1 ILE 55 -11.509 -0.129 2.046 1.00 0.00 C +ATOM 862 HG12 ILE 55 -10.501 -0.354 1.719 1.00 0.00 H +ATOM 863 HG13 ILE 55 -11.451 0.169 3.093 1.00 0.00 H +ATOM 864 CD1 ILE 55 -12.356 -1.384 1.998 1.00 0.00 C +ATOM 865 HD11 ILE 55 -12.017 -2.085 2.759 1.00 0.00 H +ATOM 866 HD12 ILE 55 -13.406 -1.147 2.174 1.00 0.00 H +ATOM 867 HD13 ILE 55 -12.230 -1.856 1.029 1.00 0.00 H +ATOM 868 C ILE 55 -9.887 2.313 1.065 1.00 0.00 C +ATOM 869 O ILE 55 -9.645 2.611 -0.105 1.00 0.00 O +ATOM 870 N LEU 56 -8.929 2.001 1.922 1.00 0.00 N +ATOM 871 H LEU 56 -9.149 1.786 2.885 1.00 0.00 H +ATOM 872 CA LEU 56 -7.541 2.009 1.497 1.00 0.00 C +ATOM 873 HA LEU 56 -7.481 1.794 0.432 1.00 0.00 H +ATOM 874 CB LEU 56 -6.974 3.406 1.736 1.00 0.00 C +ATOM 875 HB2 LEU 56 -7.143 4.016 0.851 1.00 0.00 H +ATOM 876 HB3 LEU 56 -7.595 3.864 2.510 1.00 0.00 H +ATOM 877 CG LEU 56 -5.526 3.520 2.198 1.00 0.00 C +ATOM 878 HG LEU 56 -5.130 2.651 2.709 1.00 0.00 H +ATOM 879 CD1 LEU 56 -4.614 3.824 1.008 1.00 0.00 C +ATOM 880 HD11 LEU 56 -3.593 3.968 1.361 1.00 0.00 H +ATOM 881 HD12 LEU 56 -4.610 2.989 0.319 1.00 0.00 H +ATOM 882 HD13 LEU 56 -4.939 4.728 0.493 1.00 0.00 H +ATOM 883 CD2 LEU 56 -5.437 4.602 3.263 1.00 0.00 C +ATOM 884 HD21 LEU 56 -4.402 4.720 3.585 1.00 0.00 H +ATOM 885 HD22 LEU 56 -5.792 5.551 2.864 1.00 0.00 H +ATOM 886 HD23 LEU 56 -6.041 4.326 4.129 1.00 0.00 H +ATOM 887 C LEU 56 -6.676 0.971 2.187 1.00 0.00 C +ATOM 888 O LEU 56 -6.896 0.629 3.352 1.00 0.00 O +ATOM 889 N ASN 57 -5.698 0.463 1.448 1.00 0.00 N +ATOM 890 H ASN 57 -5.574 0.779 0.497 1.00 0.00 H +ATOM 891 CA ASN 57 -4.759 -0.512 1.969 1.00 0.00 C +ATOM 892 HA ASN 57 -5.151 -1.008 2.858 1.00 0.00 H +ATOM 893 CB ASN 57 -4.443 -1.570 0.910 1.00 0.00 C +ATOM 894 HB2 ASN 57 -5.378 -2.071 0.667 1.00 0.00 H +ATOM 895 HB3 ASN 57 -4.063 -1.096 0.005 1.00 0.00 H +ATOM 896 CG ASN 57 -3.454 -2.606 1.396 1.00 0.00 C +ATOM 897 OD1 ASN 57 -2.680 -2.360 2.324 1.00 0.00 O +ATOM 898 ND2 ASN 57 -3.463 -3.770 0.767 1.00 0.00 N +ATOM 899 HD21 ASN 57 -4.108 -3.931 0.006 1.00 0.00 H +ATOM 900 HD22 ASN 57 -2.801 -4.485 1.038 1.00 0.00 H +ATOM 901 C ASN 57 -3.524 0.316 2.322 1.00 0.00 C +ATOM 902 O ASN 57 -2.900 0.922 1.444 1.00 0.00 O +ATOM 903 N ASN 58 -3.213 0.391 3.616 1.00 0.00 N +ATOM 904 H ASN 58 -3.763 -0.115 4.297 1.00 0.00 H +ATOM 905 CA ASN 58 -2.076 1.181 4.087 1.00 0.00 C +ATOM 906 HA ASN 58 -1.819 1.912 3.320 1.00 0.00 H +ATOM 907 CB ASN 58 -2.468 2.000 5.332 1.00 0.00 C +ATOM 908 HB2 ASN 58 -1.649 2.657 5.624 1.00 0.00 H +ATOM 909 HB3 ASN 58 -3.317 2.634 5.070 1.00 0.00 H +ATOM 910 CG ASN 58 -2.849 1.125 6.528 1.00 0.00 C +ATOM 911 OD1 ASN 58 -2.341 0.019 6.702 1.00 0.00 O +ATOM 912 ND2 ASN 58 -3.726 1.639 7.374 1.00 0.00 N +ATOM 913 HD21 ASN 58 -4.018 1.089 8.168 1.00 0.00 H +ATOM 914 HD22 ASN 58 -4.117 2.552 7.199 1.00 0.00 H +ATOM 915 C ASN 58 -0.801 0.383 4.356 1.00 0.00 C +ATOM 916 O ASN 58 0.167 0.919 4.908 1.00 0.00 O +ATOM 917 N GLY 59 -0.817 -0.900 4.005 1.00 0.00 N +ATOM 918 H GLY 59 -1.636 -1.304 3.572 1.00 0.00 H +ATOM 919 CA GLY 59 0.347 -1.735 4.214 1.00 0.00 C +ATOM 920 HA2 GLY 59 0.398 -2.439 3.382 1.00 0.00 H +ATOM 921 HA3 GLY 59 1.257 -1.141 4.193 1.00 0.00 H +ATOM 922 C GLY 59 0.340 -2.544 5.496 1.00 0.00 C +ATOM 923 O GLY 59 1.204 -3.399 5.672 1.00 0.00 O +ATOM 924 N HID 60 -0.570 -2.236 6.421 1.00 0.00 N +ATOM 925 H HID 60 -1.223 -1.483 6.258 1.00 0.00 H +ATOM 926 CA HID 60 -0.671 -2.994 7.678 1.00 0.00 C +ATOM 927 HA HID 60 0.011 -3.844 7.662 1.00 0.00 H +ATOM 928 CB HID 60 -0.328 -2.150 8.910 1.00 0.00 C +ATOM 929 HB2 HID 60 -1.193 -2.075 9.572 1.00 0.00 H +ATOM 930 HB3 HID 60 0.460 -2.659 9.462 1.00 0.00 H +ATOM 931 CG HID 60 0.158 -0.772 8.597 1.00 0.00 C +ATOM 932 ND1 HID 60 1.336 -0.331 8.092 1.00 0.00 N +ATOM 933 HD1 HID 60 2.126 -0.905 7.837 1.00 0.00 H +ATOM 934 CE1 HID 60 1.250 1.037 8.004 1.00 0.00 C +ATOM 935 HE1 HID 60 2.026 1.694 7.636 1.00 0.00 H +ATOM 936 NE2 HID 60 0.065 1.424 8.443 1.00 0.00 N +ATOM 937 CD2 HID 60 -0.614 0.350 8.808 1.00 0.00 C +ATOM 938 HD2 HID 60 -1.613 0.354 9.219 1.00 0.00 H +ATOM 939 C HID 60 -2.079 -3.554 7.837 1.00 0.00 C +ATOM 940 O HID 60 -2.283 -4.565 8.510 1.00 0.00 O +ATOM 941 N ALA 61 -3.041 -2.895 7.197 1.00 0.00 N +ATOM 942 H ALA 61 -2.811 -2.063 6.671 1.00 0.00 H +ATOM 943 CA ALA 61 -4.442 -3.294 7.232 1.00 0.00 C +ATOM 944 HA ALA 61 -4.565 -4.334 6.947 1.00 0.00 H +ATOM 945 CB ALA 61 -5.008 -3.100 8.655 1.00 0.00 C +ATOM 946 HB1 ALA 61 -6.057 -3.396 8.679 1.00 0.00 H +ATOM 947 HB2 ALA 61 -4.474 -3.701 9.387 1.00 0.00 H +ATOM 948 HB3 ALA 61 -4.935 -2.050 8.942 1.00 0.00 H +ATOM 949 C ALA 61 -5.178 -2.390 6.248 1.00 0.00 C +ATOM 950 O ALA 61 -4.556 -1.545 5.602 1.00 0.00 O +ATOM 951 N PHE 62 -6.485 -2.578 6.109 1.00 0.00 N +ATOM 952 H PHE 62 -6.966 -3.275 6.658 1.00 0.00 H +ATOM 953 CA PHE 62 -7.262 -1.717 5.229 1.00 0.00 C +ATOM 954 HA PHE 62 -6.581 -1.072 4.703 1.00 0.00 H +ATOM 955 CB PHE 62 -8.052 -2.519 4.169 1.00 0.00 C +ATOM 956 HB2 PHE 62 -8.523 -1.810 3.487 1.00 0.00 H +ATOM 957 HB3 PHE 62 -7.349 -3.113 3.583 1.00 0.00 H +ATOM 958 CG PHE 62 -9.121 -3.425 4.730 1.00 0.00 C +ATOM 959 CD1 PHE 62 -10.412 -2.942 4.972 1.00 0.00 C +ATOM 960 HD1 PHE 62 -10.645 -1.906 4.771 1.00 0.00 H +ATOM 961 CE1 PHE 62 -11.402 -3.776 5.491 1.00 0.00 C +ATOM 962 HE1 PHE 62 -12.388 -3.381 5.682 1.00 0.00 H +ATOM 963 CZ PHE 62 -11.111 -5.114 5.774 1.00 0.00 C +ATOM 964 HZ PHE 62 -11.874 -5.763 6.179 1.00 0.00 H +ATOM 965 CE2 PHE 62 -9.831 -5.610 5.537 1.00 0.00 C +ATOM 966 HE2 PHE 62 -9.599 -6.641 5.765 1.00 0.00 H +ATOM 967 CD2 PHE 62 -8.840 -4.764 5.015 1.00 0.00 C +ATOM 968 HD2 PHE 62 -7.843 -5.141 4.865 1.00 0.00 H +ATOM 969 C PHE 62 -8.168 -0.869 6.120 1.00 0.00 C +ATOM 970 O PHE 62 -8.632 -1.337 7.163 1.00 0.00 O +ATOM 971 N ASN 63 -8.337 0.397 5.770 1.00 0.00 N +ATOM 972 H ASN 63 -7.915 0.751 4.925 1.00 0.00 H +ATOM 973 CA ASN 63 -9.176 1.292 6.555 1.00 0.00 C +ATOM 974 HA ASN 63 -9.573 0.793 7.439 1.00 0.00 H +ATOM 975 CB ASN 63 -8.390 2.524 7.008 1.00 0.00 C +ATOM 976 HB2 ASN 63 -7.949 3.014 6.138 1.00 0.00 H +ATOM 977 HB3 ASN 63 -9.074 3.232 7.480 1.00 0.00 H +ATOM 978 CG ASN 63 -7.302 2.212 8.000 1.00 0.00 C +ATOM 979 OD1 ASN 63 -7.206 0.969 8.432 1.00 0.00 O +ATOM 980 ND2 ASN 63 -6.545 3.099 8.374 1.00 0.00 N +ATOM 981 HD21 ASN 63 -6.666 4.040 8.032 1.00 0.00 H +ATOM 982 HD22 ASN 63 -5.837 2.881 9.058 1.00 0.00 H +ATOM 983 C ASN 63 -10.336 1.820 5.749 1.00 0.00 C +ATOM 984 O ASN 63 -10.190 2.079 4.552 1.00 0.00 O +ATOM 985 N VAL 64 -11.480 1.983 6.402 1.00 0.00 N +ATOM 986 H VAL 64 -11.539 1.739 7.382 1.00 0.00 H +ATOM 987 CA VAL 64 -12.646 2.584 5.769 1.00 0.00 C +ATOM 988 HA VAL 64 -12.501 2.720 4.699 1.00 0.00 H +ATOM 989 CB VAL 64 -13.949 1.785 6.011 1.00 0.00 C +ATOM 990 HB VAL 64 -14.076 1.611 7.081 1.00 0.00 H +ATOM 991 CG1 VAL 64 -15.157 2.573 5.500 1.00 0.00 C +ATOM 992 HG11 VAL 64 -16.056 1.958 5.541 1.00 0.00 H +ATOM 993 HG12 VAL 64 -15.320 3.456 6.117 1.00 0.00 H +ATOM 994 HG13 VAL 64 -14.980 2.898 4.475 1.00 0.00 H +ATOM 995 CG2 VAL 64 -13.872 0.446 5.314 1.00 0.00 C +ATOM 996 HG21 VAL 64 -14.796 -0.111 5.471 1.00 0.00 H +ATOM 997 HG22 VAL 64 -13.722 0.589 4.243 1.00 0.00 H +ATOM 998 HG23 VAL 64 -13.045 -0.139 5.716 1.00 0.00 H +ATOM 999 C VAL 64 -12.699 3.935 6.480 1.00 0.00 C +ATOM 1000 O VAL 64 -12.740 3.988 7.713 1.00 0.00 O +ATOM 1001 N GLU 65 -12.593 5.013 5.711 1.00 0.00 N +ATOM 1002 H GLU 65 -12.528 4.908 4.710 1.00 0.00 H +ATOM 1003 CA GLU 65 -12.588 6.365 6.249 1.00 0.00 C +ATOM 1004 HA GLU 65 -12.286 6.342 7.297 1.00 0.00 H +ATOM 1005 CB GLU 65 -11.574 7.225 5.501 1.00 0.00 C +ATOM 1006 HB2 GLU 65 -11.963 7.330 4.488 1.00 0.00 H +ATOM 1007 HB3 GLU 65 -11.538 8.219 5.949 1.00 0.00 H +ATOM 1008 CG GLU 65 -10.168 6.651 5.466 1.00 0.00 C +ATOM 1009 HG2 GLU 65 -9.679 6.857 6.420 1.00 0.00 H +ATOM 1010 HG3 GLU 65 -10.186 5.570 5.330 1.00 0.00 H +ATOM 1011 CD GLU 65 -9.337 7.217 4.321 1.00 0.00 C +ATOM 1012 OE1 GLU 65 -9.928 7.539 3.265 1.00 0.00 O +ATOM 1013 OE2 GLU 65 -8.099 7.332 4.468 1.00 0.00 O +ATOM 1014 C GLU 65 -13.958 7.012 6.149 1.00 0.00 C +ATOM 1015 O GLU 65 -14.703 6.776 5.187 1.00 0.00 O +ATOM 1016 N PHE 66 -14.262 7.857 7.130 1.00 0.00 N +ATOM 1017 H PHE 66 -13.593 8.033 7.868 1.00 0.00 H +ATOM 1018 CA PHE 66 -15.539 8.555 7.195 1.00 0.00 C +ATOM 1019 HA PHE 66 -16.142 8.312 6.324 1.00 0.00 H +ATOM 1020 CB PHE 66 -16.308 8.148 8.457 1.00 0.00 C +ATOM 1021 HB2 PHE 66 -15.659 8.265 9.327 1.00 0.00 H +ATOM 1022 HB3 PHE 66 -17.151 8.827 8.595 1.00 0.00 H +ATOM 1023 CG PHE 66 -16.832 6.749 8.422 1.00 0.00 C +ATOM 1024 CD1 PHE 66 -15.985 5.671 8.637 1.00 0.00 C +ATOM 1025 HD1 PHE 66 -14.940 5.839 8.846 1.00 0.00 H +ATOM 1026 CE1 PHE 66 -16.466 4.372 8.592 1.00 0.00 C +ATOM 1027 HE1 PHE 66 -15.782 3.550 8.721 1.00 0.00 H +ATOM 1028 CZ PHE 66 -17.810 4.146 8.331 1.00 0.00 C +ATOM 1029 HZ PHE 66 -18.193 3.138 8.292 1.00 0.00 H +ATOM 1030 CE2 PHE 66 -18.666 5.221 8.117 1.00 0.00 C +ATOM 1031 HE2 PHE 66 -19.712 5.048 7.911 1.00 0.00 H +ATOM 1032 CD2 PHE 66 -18.175 6.509 8.164 1.00 0.00 C +ATOM 1033 HD2 PHE 66 -18.843 7.336 7.979 1.00 0.00 H +ATOM 1034 C PHE 66 -15.331 10.054 7.226 1.00 0.00 C +ATOM 1035 O PHE 66 -14.267 10.537 7.614 1.00 0.00 O +ATOM 1036 N ASP 67 -16.353 10.786 6.802 1.00 0.00 N +ATOM 1037 H ASP 67 -17.200 10.333 6.492 1.00 0.00 H +ATOM 1038 CA ASP 67 -16.316 12.238 6.815 1.00 0.00 C +ATOM 1039 HA ASP 67 -15.344 12.599 6.474 1.00 0.00 H +ATOM 1040 CB ASP 67 -17.411 12.789 5.892 1.00 0.00 C +ATOM 1041 HB2 ASP 67 -17.196 12.529 4.858 1.00 0.00 H +ATOM 1042 HB3 ASP 67 -18.358 12.329 6.163 1.00 0.00 H +ATOM 1043 CG ASP 67 -17.582 14.296 6.006 1.00 0.00 C +ATOM 1044 OD1 ASP 67 -16.721 14.975 6.605 1.00 0.00 O +ATOM 1045 OD2 ASP 67 -18.595 14.808 5.490 1.00 0.00 O +ATOM 1046 C ASP 67 -16.560 12.682 8.265 1.00 0.00 C +ATOM 1047 O ASP 67 -17.695 12.672 8.739 1.00 0.00 O +ATOM 1048 N ASP 68 -15.502 13.111 8.942 1.00 0.00 N +ATOM 1049 H ASP 68 -14.587 13.115 8.511 1.00 0.00 H +ATOM 1050 CA ASP 68 -15.604 13.545 10.333 1.00 0.00 C +ATOM 1051 HA ASP 68 -16.547 13.195 10.752 1.00 0.00 H +ATOM 1052 CB ASP 68 -14.485 12.898 11.170 1.00 0.00 C +ATOM 1053 HB2 ASP 68 -14.688 13.064 12.229 1.00 0.00 H +ATOM 1054 HB3 ASP 68 -14.488 11.822 10.997 1.00 0.00 H +ATOM 1055 CG ASP 68 -13.096 13.445 10.835 1.00 0.00 C +ATOM 1056 OD1 ASP 68 -12.902 14.037 9.751 1.00 0.00 O +ATOM 1057 OD2 ASP 68 -12.184 13.289 11.667 1.00 0.00 O +ATOM 1058 C ASP 68 -15.576 15.067 10.502 1.00 0.00 C +ATOM 1059 O ASP 68 -15.055 15.571 11.495 1.00 0.00 O +ATOM 1060 N SER 69 -16.099 15.795 9.517 1.00 0.00 N +ATOM 1061 H SER 69 -16.465 15.334 8.694 1.00 0.00 H +ATOM 1062 CA SER 69 -16.130 17.259 9.570 1.00 0.00 C +ATOM 1063 HA SER 69 -15.216 17.612 10.048 1.00 0.00 H +ATOM 1064 CB SER 69 -16.157 17.834 8.154 1.00 0.00 C +ATOM 1065 HB2 SER 69 -16.134 18.923 8.206 1.00 0.00 H +ATOM 1066 HB3 SER 69 -15.281 17.490 7.603 1.00 0.00 H +ATOM 1067 OG SER 69 -17.333 17.425 7.467 1.00 0.00 O +ATOM 1068 HG SER 69 -17.180 16.534 7.122 1.00 0.00 H +ATOM 1069 C SER 69 -17.323 17.803 10.372 1.00 0.00 C +ATOM 1070 O SER 69 -17.442 19.014 10.581 1.00 0.00 O +ATOM 1071 N GLN 70 -18.215 16.907 10.791 1.00 0.00 N +ATOM 1072 H GLN 70 -18.066 15.929 10.584 1.00 0.00 H +ATOM 1073 CA GLN 70 -19.401 17.262 11.563 1.00 0.00 C +ATOM 1074 HA GLN 70 -19.193 18.095 12.235 1.00 0.00 H +ATOM 1075 CB GLN 70 -20.571 17.616 10.638 1.00 0.00 C +ATOM 1076 HB2 GLN 70 -20.713 16.796 9.932 1.00 0.00 H +ATOM 1077 HB3 GLN 70 -21.481 17.699 11.234 1.00 0.00 H +ATOM 1078 CG GLN 70 -20.426 18.907 9.858 1.00 0.00 C +ATOM 1079 HG2 GLN 70 -20.361 19.747 10.550 1.00 0.00 H +ATOM 1080 HG3 GLN 70 -19.519 18.876 9.259 1.00 0.00 H +ATOM 1081 CD GLN 70 -21.577 19.128 8.893 1.00 0.00 C +ATOM 1082 OE1 GLN 70 -22.538 19.843 9.199 1.00 0.00 O +ATOM 1083 NE2 GLN 70 -21.494 18.503 7.725 1.00 0.00 N +ATOM 1084 HE21 GLN 70 -22.223 18.642 7.043 1.00 0.00 H +ATOM 1085 HE22 GLN 70 -20.674 17.955 7.507 1.00 0.00 H +ATOM 1086 C GLN 70 -19.794 16.039 12.374 1.00 0.00 C +ATOM 1087 O GLN 70 -19.330 14.933 12.099 1.00 0.00 O +ATOM 1088 N ASP 71 -20.668 16.237 13.357 1.00 0.00 N +ATOM 1089 H ASP 71 -21.037 17.162 13.524 1.00 0.00 H +ATOM 1090 CA ASP 71 -21.143 15.144 14.199 1.00 0.00 C +ATOM 1091 HA ASP 71 -20.303 14.518 14.504 1.00 0.00 H +ATOM 1092 CB ASP 71 -21.848 15.687 15.453 1.00 0.00 C +ATOM 1093 HB2 ASP 71 -22.625 16.395 15.156 1.00 0.00 H +ATOM 1094 HB3 ASP 71 -22.324 14.861 15.982 1.00 0.00 H +ATOM 1095 CG ASP 71 -20.898 16.376 16.424 1.00 0.00 C +ATOM 1096 OD1 ASP 71 -19.720 15.983 16.518 1.00 0.00 O +ATOM 1097 OD2 ASP 71 -21.343 17.307 17.124 1.00 0.00 O +ATOM 1098 C ASP 71 -22.122 14.294 13.395 1.00 0.00 C +ATOM 1099 O ASP 71 -23.332 14.463 13.514 1.00 0.00 O +ATOM 1100 N LYS 72 -21.598 13.410 12.551 1.00 0.00 N +ATOM 1101 H LYS 72 -20.594 13.353 12.446 1.00 0.00 H +ATOM 1102 CA LYS 72 -22.439 12.541 11.721 1.00 0.00 C +ATOM 1103 HA LYS 72 -23.447 12.952 11.651 1.00 0.00 H +ATOM 1104 CB LYS 72 -21.886 12.457 10.291 1.00 0.00 C +ATOM 1105 HB2 LYS 72 -20.802 12.351 10.368 1.00 0.00 H +ATOM 1106 HB3 LYS 72 -22.195 11.551 9.821 1.00 0.00 H +ATOM 1107 CG LYS 72 -22.151 13.696 9.440 1.00 0.00 C +ATOM 1108 HG2 LYS 72 -23.228 13.872 9.413 1.00 0.00 H +ATOM 1109 HG3 LYS 72 -21.665 14.562 9.890 1.00 0.00 H +ATOM 1110 CD LYS 72 -21.646 13.512 8.012 1.00 0.00 C +ATOM 1111 HD2 LYS 72 -20.556 13.450 8.008 1.00 0.00 H +ATOM 1112 HD3 LYS 72 -22.059 12.585 7.622 1.00 0.00 H +ATOM 1113 CE LYS 72 -22.102 14.667 7.130 1.00 0.00 C +ATOM 1114 HE2 LYS 72 -23.186 14.753 7.212 1.00 0.00 H +ATOM 1115 HE3 LYS 72 -21.652 15.591 7.497 1.00 0.00 H +ATOM 1116 NZ LYS 72 -21.743 14.479 5.696 1.00 0.00 N +ATOM 1117 HZ1 LYS 72 -22.131 15.223 5.135 1.00 0.00 H +ATOM 1118 HZ2 LYS 72 -20.733 14.483 5.601 1.00 0.00 H +ATOM 1119 HZ3 LYS 72 -22.092 13.586 5.375 1.00 0.00 H +ATOM 1120 C LYS 72 -22.579 11.140 12.308 1.00 0.00 C +ATOM 1121 O LYS 72 -23.648 10.536 12.258 1.00 0.00 O +ATOM 1122 N ALA 73 -21.465 10.591 12.767 1.00 0.00 N +ATOM 1123 H ALA 73 -20.603 11.115 12.739 1.00 0.00 H +ATOM 1124 CA ALA 73 -21.449 9.278 13.384 1.00 0.00 C +ATOM 1125 HA ALA 73 -22.446 8.915 13.570 1.00 0.00 H +ATOM 1126 CB ALA 73 -20.710 8.282 12.512 1.00 0.00 C +ATOM 1127 HB1 ALA 73 -20.521 7.360 13.059 1.00 0.00 H +ATOM 1128 HB2 ALA 73 -21.318 8.060 11.640 1.00 0.00 H +ATOM 1129 HB3 ALA 73 -19.765 8.704 12.172 1.00 0.00 H +ATOM 1130 C ALA 73 -20.683 9.542 14.666 1.00 0.00 C +ATOM 1131 O ALA 73 -19.486 9.846 14.627 1.00 0.00 O +ATOM 1132 N VAL 74 -21.385 9.517 15.793 1.00 0.00 N +ATOM 1133 H VAL 74 -22.367 9.278 15.779 1.00 0.00 H +ATOM 1134 CA VAL 74 -20.739 9.786 17.068 1.00 0.00 C +ATOM 1135 HA VAL 74 -19.662 9.826 16.922 1.00 0.00 H +ATOM 1136 CB VAL 74 -21.160 11.158 17.641 1.00 0.00 C +ATOM 1137 HB VAL 74 -20.652 11.294 18.591 1.00 0.00 H +ATOM 1138 CG1 VAL 74 -20.734 12.286 16.702 1.00 0.00 C +ATOM 1139 HG11 VAL 74 -20.957 13.249 17.160 1.00 0.00 H +ATOM 1140 HG12 VAL 74 -19.661 12.229 16.526 1.00 0.00 H +ATOM 1141 HG13 VAL 74 -21.260 12.222 15.749 1.00 0.00 H +ATOM 1142 CG2 VAL 74 -22.663 11.194 17.875 1.00 0.00 C +ATOM 1143 HG21 VAL 74 -22.928 12.155 18.316 1.00 0.00 H +ATOM 1144 HG22 VAL 74 -23.201 11.096 16.932 1.00 0.00 H +ATOM 1145 HG23 VAL 74 -22.970 10.402 18.556 1.00 0.00 H +ATOM 1146 C VAL 74 -20.973 8.718 18.123 1.00 0.00 C +ATOM 1147 O VAL 74 -21.916 7.923 18.046 1.00 0.00 O +ATOM 1148 N LEU 75 -20.081 8.712 19.103 1.00 0.00 N +ATOM 1149 H LEU 75 -19.328 9.385 19.094 1.00 0.00 H +ATOM 1150 CA LEU 75 -20.134 7.784 20.216 1.00 0.00 C +ATOM 1151 HA LEU 75 -21.050 7.196 20.187 1.00 0.00 H +ATOM 1152 CB LEU 75 -18.933 6.843 20.171 1.00 0.00 C +ATOM 1153 HB2 LEU 75 -18.987 6.288 19.233 1.00 0.00 H +ATOM 1154 HB3 LEU 75 -18.037 7.465 20.114 1.00 0.00 H +ATOM 1155 CG LEU 75 -18.717 5.840 21.303 1.00 0.00 C +ATOM 1156 HG LEU 75 -18.669 6.367 22.252 1.00 0.00 H +ATOM 1157 CD1 LEU 75 -19.872 4.854 21.350 1.00 0.00 C +ATOM 1158 HD11 LEU 75 -19.636 4.032 22.027 1.00 0.00 H +ATOM 1159 HD12 LEU 75 -20.771 5.342 21.713 1.00 0.00 H +ATOM 1160 HD13 LEU 75 -20.042 4.448 20.354 1.00 0.00 H +ATOM 1161 CD2 LEU 75 -17.388 5.107 21.088 1.00 0.00 C +ATOM 1162 HD21 LEU 75 -17.212 4.416 21.913 1.00 0.00 H +ATOM 1163 HD22 LEU 75 -17.413 4.544 20.155 1.00 0.00 H +ATOM 1164 HD23 LEU 75 -16.567 5.824 21.054 1.00 0.00 H +ATOM 1165 C LEU 75 -20.092 8.611 21.497 1.00 0.00 C +ATOM 1166 O LEU 75 -19.382 9.622 21.577 1.00 0.00 O +ATOM 1167 N LYS 76 -20.911 8.227 22.465 1.00 0.00 N +ATOM 1168 H LYS 76 -21.494 7.409 22.345 1.00 0.00 H +ATOM 1169 CA LYS 76 -20.939 8.916 23.741 1.00 0.00 C +ATOM 1170 HA LYS 76 -19.913 9.111 24.060 1.00 0.00 H +ATOM 1171 CB LYS 76 -21.665 10.261 23.632 1.00 0.00 C +ATOM 1172 HB2 LYS 76 -21.512 10.801 24.568 1.00 0.00 H +ATOM 1173 HB3 LYS 76 -21.198 10.858 22.849 1.00 0.00 H +ATOM 1174 CG LYS 76 -23.143 10.162 23.371 1.00 0.00 C +ATOM 1175 HG2 LYS 76 -23.337 9.606 22.453 1.00 0.00 H +ATOM 1176 HG3 LYS 76 -23.611 9.637 24.203 1.00 0.00 H +ATOM 1177 CD LYS 76 -23.762 11.546 23.317 1.00 0.00 C +ATOM 1178 HD2 LYS 76 -24.843 11.459 23.438 1.00 0.00 H +ATOM 1179 HD3 LYS 76 -23.380 12.160 24.134 1.00 0.00 H +ATOM 1180 CE LYS 76 -23.470 12.226 21.995 1.00 0.00 C +ATOM 1181 HE2 LYS 76 -23.790 13.267 22.053 1.00 0.00 H +ATOM 1182 HE3 LYS 76 -22.396 12.206 21.805 1.00 0.00 H +ATOM 1183 NZ LYS 76 -24.196 11.551 20.874 1.00 0.00 N +ATOM 1184 HZ1 LYS 76 -23.967 10.567 20.858 1.00 0.00 H +ATOM 1185 HZ2 LYS 76 -25.194 11.648 21.001 1.00 0.00 H +ATOM 1186 HZ3 LYS 76 -23.935 11.963 19.989 1.00 0.00 H +ATOM 1187 C LYS 76 -21.580 8.005 24.777 1.00 0.00 C +ATOM 1188 O LYS 76 -21.984 6.883 24.459 1.00 0.00 O +ATOM 1189 N GLY 77 -21.629 8.469 26.018 1.00 0.00 N +ATOM 1190 H GLY 77 -21.231 9.369 26.245 1.00 0.00 H +ATOM 1191 CA GLY 77 -22.198 7.668 27.079 1.00 0.00 C +ATOM 1192 HA2 GLY 77 -22.519 8.313 27.896 1.00 0.00 H +ATOM 1193 HA3 GLY 77 -23.060 7.102 26.721 1.00 0.00 H +ATOM 1194 C GLY 77 -21.128 6.728 27.584 1.00 0.00 C +ATOM 1195 O GLY 77 -19.939 7.015 27.429 1.00 0.00 O +ATOM 1196 N GLY 78 -21.535 5.596 28.149 1.00 0.00 N +ATOM 1197 H GLY 78 -22.519 5.386 28.230 1.00 0.00 H +ATOM 1198 CA GLY 78 -20.570 4.646 28.668 1.00 0.00 C +ATOM 1199 HA2 GLY 78 -20.999 3.805 29.144 1.00 0.00 H +ATOM 1200 HA3 GLY 78 -20.015 4.268 27.815 1.00 0.00 H +ATOM 1201 C GLY 78 -19.639 5.365 29.620 1.00 0.00 C +ATOM 1202 O GLY 78 -20.088 6.229 30.375 1.00 0.00 O +ATOM 1203 N PRO 79 -18.330 5.071 29.577 1.00 0.00 N +ATOM 1204 CD PRO 79 -17.690 4.038 28.736 1.00 0.00 C +ATOM 1205 HD2 PRO 79 -17.878 4.205 27.676 1.00 0.00 H +ATOM 1206 HD3 PRO 79 -18.020 3.048 29.044 1.00 0.00 H +ATOM 1207 CG PRO 79 -16.212 4.217 29.046 1.00 0.00 C +ATOM 1208 HG2 PRO 79 -15.773 4.975 28.395 1.00 0.00 H +ATOM 1209 HG3 PRO 79 -15.681 3.276 28.935 1.00 0.00 H +ATOM 1210 CB PRO 79 -16.231 4.688 30.492 1.00 0.00 C +ATOM 1211 HB2 PRO 79 -15.274 5.121 30.788 1.00 0.00 H +ATOM 1212 HB3 PRO 79 -16.487 3.859 31.148 1.00 0.00 H +ATOM 1213 CA PRO 79 -17.350 5.716 30.458 1.00 0.00 C +ATOM 1214 HA PRO 79 -17.753 5.876 31.458 1.00 0.00 H +ATOM 1215 C PRO 79 -16.844 7.036 29.874 1.00 0.00 C +ATOM 1216 O PRO 79 -15.965 7.685 30.444 1.00 0.00 O +ATOM 1217 N LEU 80 -17.410 7.436 28.743 1.00 0.00 N +ATOM 1218 H LEU 80 -18.159 6.899 28.332 1.00 0.00 H +ATOM 1219 CA LEU 80 -16.976 8.639 28.058 1.00 0.00 C +ATOM 1220 HA LEU 80 -15.898 8.734 28.198 1.00 0.00 H +ATOM 1221 CB LEU 80 -17.222 8.497 26.545 1.00 0.00 C +ATOM 1222 HB2 LEU 80 -18.294 8.571 26.365 1.00 0.00 H +ATOM 1223 HB3 LEU 80 -16.774 9.362 26.055 1.00 0.00 H +ATOM 1224 CG LEU 80 -16.702 7.235 25.843 1.00 0.00 C +ATOM 1225 HG LEU 80 -17.156 6.356 26.302 1.00 0.00 H +ATOM 1226 CD1 LEU 80 -17.102 7.251 24.381 1.00 0.00 C +ATOM 1227 HD11 LEU 80 -16.764 6.333 23.901 1.00 0.00 H +ATOM 1228 HD12 LEU 80 -18.187 7.314 24.302 1.00 0.00 H +ATOM 1229 HD13 LEU 80 -16.652 8.103 23.872 1.00 0.00 H +ATOM 1230 CD2 LEU 80 -15.199 7.129 25.983 1.00 0.00 C +ATOM 1231 HD21 LEU 80 -14.844 6.238 25.466 1.00 0.00 H +ATOM 1232 HD22 LEU 80 -14.715 8.005 25.550 1.00 0.00 H +ATOM 1233 HD23 LEU 80 -14.923 7.049 27.033 1.00 0.00 H +ATOM 1234 C LEU 80 -17.608 9.928 28.538 1.00 0.00 C +ATOM 1235 O LEU 80 -18.755 9.957 28.972 1.00 0.00 O +ATOM 1236 N ASP 81 -16.832 10.998 28.445 1.00 0.00 N +ATOM 1237 H ASP 81 -15.885 10.898 28.112 1.00 0.00 H +ATOM 1238 CA ASP 81 -17.286 12.329 28.788 1.00 0.00 C +ATOM 1239 HA ASP 81 -18.318 12.337 29.140 1.00 0.00 H +ATOM 1240 CB ASP 81 -16.375 12.968 29.833 1.00 0.00 C +ATOM 1241 HB2 ASP 81 -15.348 12.987 29.461 1.00 0.00 H +ATOM 1242 HB3 ASP 81 -16.695 13.998 29.994 1.00 0.00 H +ATOM 1243 CG ASP 81 -16.410 12.239 31.163 1.00 0.00 C +ATOM 1244 OD1 ASP 81 -17.527 12.012 31.690 1.00 0.00 O +ATOM 1245 OD2 ASP 81 -15.318 11.887 31.675 1.00 0.00 O +ATOM 1246 C ASP 81 -17.162 13.078 27.470 1.00 0.00 C +ATOM 1247 O ASP 81 -16.085 13.119 26.871 1.00 0.00 O +ATOM 1248 N GLY 82 -18.275 13.595 26.971 1.00 0.00 N +ATOM 1249 H GLY 82 -19.152 13.507 27.463 1.00 0.00 H +ATOM 1250 CA GLY 82 -18.225 14.323 25.718 1.00 0.00 C +ATOM 1251 HA2 GLY 82 -18.967 15.120 25.759 1.00 0.00 H +ATOM 1252 HA3 GLY 82 -17.253 14.799 25.581 1.00 0.00 H +ATOM 1253 C GLY 82 -18.531 13.460 24.511 1.00 0.00 C +ATOM 1254 O GLY 82 -18.856 12.276 24.633 1.00 0.00 O +ATOM 1255 N THR 83 -18.418 14.061 23.337 1.00 0.00 N +ATOM 1256 H THR 83 -18.123 15.025 23.291 1.00 0.00 H +ATOM 1257 CA THR 83 -18.709 13.373 22.094 1.00 0.00 C +ATOM 1258 HA THR 83 -19.274 12.464 22.304 1.00 0.00 H +ATOM 1259 CB THR 83 -19.600 14.264 21.224 1.00 0.00 C +ATOM 1260 HB THR 83 -19.033 15.135 20.893 1.00 0.00 H +ATOM 1261 CG2 THR 83 -20.120 13.510 20.017 1.00 0.00 C +ATOM 1262 HG21 THR 83 -20.818 14.145 19.471 1.00 0.00 H +ATOM 1263 HG22 THR 83 -19.303 13.246 19.345 1.00 0.00 H +ATOM 1264 HG23 THR 83 -20.640 12.613 20.351 1.00 0.00 H +ATOM 1265 OG1 THR 83 -20.714 14.708 22.012 1.00 0.00 O +ATOM 1266 HG1 THR 83 -21.096 15.475 21.578 1.00 0.00 H +ATOM 1267 C THR 83 -17.443 12.982 21.336 1.00 0.00 C +ATOM 1268 O THR 83 -16.469 13.738 21.295 1.00 0.00 O +ATOM 1269 N TYR 84 -17.455 11.774 20.787 1.00 0.00 N +ATOM 1270 H TYR 84 -18.267 11.183 20.904 1.00 0.00 H +ATOM 1271 CA TYR 84 -16.342 11.242 20.018 1.00 0.00 C +ATOM 1272 HA TYR 84 -15.552 11.979 19.978 1.00 0.00 H +ATOM 1273 CB TYR 84 -15.791 9.985 20.697 1.00 0.00 C +ATOM 1274 HB2 TYR 84 -16.594 9.276 20.904 1.00 0.00 H +ATOM 1275 HB3 TYR 84 -15.100 9.534 20.014 1.00 0.00 H +ATOM 1276 CG TYR 84 -14.985 10.236 21.960 1.00 0.00 C +ATOM 1277 CD1 TYR 84 -15.609 10.617 23.149 1.00 0.00 C +ATOM 1278 HD1 TYR 84 -16.680 10.750 23.181 1.00 0.00 H +ATOM 1279 CE1 TYR 84 -14.875 10.814 24.309 1.00 0.00 C +ATOM 1280 HE1 TYR 84 -15.374 11.103 25.223 1.00 0.00 H +ATOM 1281 CZ TYR 84 -13.498 10.627 24.292 1.00 0.00 C +ATOM 1282 OH TYR 84 -12.772 10.796 25.447 1.00 0.00 O +ATOM 1283 HH TYR 84 -13.309 11.069 26.195 1.00 0.00 H +ATOM 1284 CE2 TYR 84 -12.854 10.251 23.123 1.00 0.00 C +ATOM 1285 HE2 TYR 84 -11.787 10.100 23.120 1.00 0.00 H +ATOM 1286 CD2 TYR 84 -13.598 10.060 21.970 1.00 0.00 C +ATOM 1287 HD2 TYR 84 -13.086 9.769 21.065 1.00 0.00 H +ATOM 1288 C TYR 84 -16.812 10.908 18.595 1.00 0.00 C +ATOM 1289 O TYR 84 -17.739 10.113 18.412 1.00 0.00 O +ATOM 1290 N ARG 85 -16.178 11.526 17.599 1.00 0.00 N +ATOM 1291 H ARG 85 -15.416 12.155 17.816 1.00 0.00 H +ATOM 1292 CA ARG 85 -16.507 11.315 16.180 1.00 0.00 C +ATOM 1293 HA ARG 85 -17.582 11.156 16.087 1.00 0.00 H +ATOM 1294 CB ARG 85 -16.138 12.543 15.349 1.00 0.00 C +ATOM 1295 HB2 ARG 85 -15.182 12.936 15.702 1.00 0.00 H +ATOM 1296 HB3 ARG 85 -15.998 12.235 14.310 1.00 0.00 H +ATOM 1297 CG ARG 85 -17.154 13.630 15.337 1.00 0.00 C +ATOM 1298 HG2 ARG 85 -18.096 13.251 14.938 1.00 0.00 H +ATOM 1299 HG3 ARG 85 -17.321 13.968 16.357 1.00 0.00 H +ATOM 1300 CD ARG 85 -16.679 14.773 14.471 1.00 0.00 C +ATOM 1301 HD2 ARG 85 -15.636 14.987 14.709 1.00 0.00 H +ATOM 1302 HD3 ARG 85 -16.756 14.495 13.419 1.00 0.00 H +ATOM 1303 NE ARG 85 -17.481 15.956 14.732 1.00 0.00 N +ATOM 1304 HE ARG 85 -18.366 15.816 15.201 1.00 0.00 H +ATOM 1305 CZ ARG 85 -17.115 17.200 14.440 1.00 0.00 C +ATOM 1306 NH1 ARG 85 -15.940 17.443 13.859 1.00 0.00 N +ATOM 1307 HH11 ARG 85 -15.659 18.389 13.655 1.00 0.00 H +ATOM 1308 HH12 ARG 85 -15.358 16.669 13.566 1.00 0.00 H +ATOM 1309 NH2 ARG 85 -17.929 18.204 14.741 1.00 0.00 N +ATOM 1310 HH21 ARG 85 -18.800 18.014 15.217 1.00 0.00 H +ATOM 1311 HH22 ARG 85 -17.659 19.151 14.527 1.00 0.00 H +ATOM 1312 C ARG 85 -15.804 10.133 15.530 1.00 0.00 C +ATOM 1313 O ARG 85 -14.591 9.974 15.671 1.00 0.00 O +ATOM 1314 N LEU 86 -16.563 9.342 14.779 1.00 0.00 N +ATOM 1315 H LEU 86 -17.547 9.541 14.675 1.00 0.00 H +ATOM 1316 CA LEU 86 -16.014 8.203 14.060 1.00 0.00 C +ATOM 1317 HA LEU 86 -15.378 7.624 14.728 1.00 0.00 H +ATOM 1318 CB LEU 86 -17.138 7.304 13.527 1.00 0.00 C +ATOM 1319 HB2 LEU 86 -17.699 6.915 14.379 1.00 0.00 H +ATOM 1320 HB3 LEU 86 -17.814 7.945 12.964 1.00 0.00 H +ATOM 1321 CG LEU 86 -16.758 6.128 12.606 1.00 0.00 C +ATOM 1322 HG LEU 86 -16.168 6.497 11.767 1.00 0.00 H +ATOM 1323 CD1 LEU 86 -15.922 5.107 13.379 1.00 0.00 C +ATOM 1324 HD11 LEU 86 -15.730 4.237 12.751 1.00 0.00 H +ATOM 1325 HD12 LEU 86 -14.965 5.541 13.643 1.00 0.00 H +ATOM 1326 HD13 LEU 86 -16.445 4.791 14.282 1.00 0.00 H +ATOM 1327 CD2 LEU 86 -18.014 5.461 12.033 1.00 0.00 C +ATOM 1328 HD21 LEU 86 -17.727 4.632 11.386 1.00 0.00 H +ATOM 1329 HD22 LEU 86 -18.644 5.084 12.839 1.00 0.00 H +ATOM 1330 HD23 LEU 86 -18.578 6.182 11.441 1.00 0.00 H +ATOM 1331 C LEU 86 -15.196 8.758 12.884 1.00 0.00 C +ATOM 1332 O LEU 86 -15.682 9.568 12.091 1.00 0.00 O +ATOM 1333 N ILE 87 -13.942 8.347 12.801 1.00 0.00 N +ATOM 1334 H ILE 87 -13.568 7.711 13.491 1.00 0.00 H +ATOM 1335 CA ILE 87 -13.087 8.793 11.725 1.00 0.00 C +ATOM 1336 HA ILE 87 -13.593 9.537 11.110 1.00 0.00 H +ATOM 1337 CB ILE 87 -11.813 9.471 12.278 1.00 0.00 C +ATOM 1338 HB ILE 87 -12.131 10.330 12.868 1.00 0.00 H +ATOM 1339 CG2 ILE 87 -11.038 8.518 13.189 1.00 0.00 C +ATOM 1340 HG21 ILE 87 -10.234 9.059 13.687 1.00 0.00 H +ATOM 1341 HG22 ILE 87 -11.668 8.116 13.975 1.00 0.00 H +ATOM 1342 HG23 ILE 87 -10.591 7.714 12.615 1.00 0.00 H +ATOM 1343 CG1 ILE 87 -10.940 9.983 11.127 1.00 0.00 C +ATOM 1344 HG12 ILE 87 -10.599 9.149 10.513 1.00 0.00 H +ATOM 1345 HG13 ILE 87 -11.541 10.644 10.500 1.00 0.00 H +ATOM 1346 CD1 ILE 87 -9.703 10.755 11.581 1.00 0.00 C +ATOM 1347 HD11 ILE 87 -8.998 10.095 12.086 1.00 0.00 H +ATOM 1348 HD12 ILE 87 -9.207 11.183 10.710 1.00 0.00 H +ATOM 1349 HD13 ILE 87 -9.996 11.562 12.253 1.00 0.00 H +ATOM 1350 C ILE 87 -12.754 7.611 10.797 1.00 0.00 C +ATOM 1351 O ILE 87 -12.686 7.774 9.576 1.00 0.00 O +ATOM 1352 N GLN 88 -12.634 6.411 11.366 1.00 0.00 N +ATOM 1353 H GLN 88 -12.739 6.308 12.365 1.00 0.00 H +ATOM 1354 CA GLN 88 -12.307 5.228 10.575 1.00 0.00 C +ATOM 1355 HA GLN 88 -12.992 5.197 9.733 1.00 0.00 H +ATOM 1356 CB GLN 88 -10.858 5.323 10.044 1.00 0.00 C +ATOM 1357 HB2 GLN 88 -10.658 4.475 9.389 1.00 0.00 H +ATOM 1358 HB3 GLN 88 -10.771 6.199 9.404 1.00 0.00 H +ATOM 1359 CG GLN 88 -9.742 5.421 11.122 1.00 0.00 C +ATOM 1360 HG2 GLN 88 -9.075 6.240 10.847 1.00 0.00 H +ATOM 1361 HG3 GLN 88 -10.168 5.656 12.091 1.00 0.00 H +ATOM 1362 CD GLN 88 -8.918 4.140 11.267 1.00 0.00 C +ATOM 1363 OE1 GLN 88 -9.437 3.040 11.138 1.00 0.00 O +ATOM 1364 NE2 GLN 88 -7.628 4.287 11.539 1.00 0.00 N +ATOM 1365 HE21 GLN 88 -7.052 3.466 11.652 1.00 0.00 H +ATOM 1366 HE22 GLN 88 -7.236 5.211 11.640 1.00 0.00 H +ATOM 1367 C GLN 88 -12.453 3.930 11.350 1.00 0.00 C +ATOM 1368 O GLN 88 -12.549 3.941 12.580 1.00 0.00 O +ATOM 1369 N PHE 89 -12.523 2.824 10.614 1.00 0.00 N +ATOM 1370 H PHE 89 -12.461 2.888 9.607 1.00 0.00 H +ATOM 1371 CA PHE 89 -12.569 1.499 11.213 1.00 0.00 C +ATOM 1372 HA PHE 89 -12.116 1.610 12.188 1.00 0.00 H +ATOM 1373 CB PHE 89 -14.006 0.963 11.399 1.00 0.00 C +ATOM 1374 HB2 PHE 89 -13.981 0.165 12.139 1.00 0.00 H +ATOM 1375 HB3 PHE 89 -14.608 1.772 11.807 1.00 0.00 H +ATOM 1376 CG PHE 89 -14.666 0.410 10.149 1.00 0.00 C +ATOM 1377 CD1 PHE 89 -14.221 -0.772 9.557 1.00 0.00 C +ATOM 1378 HD1 PHE 89 -13.367 -1.299 9.951 1.00 0.00 H +ATOM 1379 CE1 PHE 89 -14.916 -1.350 8.493 1.00 0.00 C +ATOM 1380 HE1 PHE 89 -14.561 -2.256 8.038 1.00 0.00 H +ATOM 1381 CZ PHE 89 -16.069 -0.748 8.006 1.00 0.00 C +ATOM 1382 HZ PHE 89 -16.608 -1.192 7.182 1.00 0.00 H +ATOM 1383 CE2 PHE 89 -16.523 0.437 8.582 1.00 0.00 C +ATOM 1384 HE2 PHE 89 -17.418 0.912 8.213 1.00 0.00 H +ATOM 1385 CD2 PHE 89 -15.820 1.009 9.644 1.00 0.00 C +ATOM 1386 HD2 PHE 89 -16.203 1.905 10.109 1.00 0.00 H +ATOM 1387 C PHE 89 -11.670 0.562 10.409 1.00 0.00 C +ATOM 1388 O PHE 89 -11.474 0.764 9.204 1.00 0.00 O +ATOM 1389 N HID 90 -11.070 -0.411 11.090 1.00 0.00 N +ATOM 1390 H HID 90 -11.247 -0.508 12.081 1.00 0.00 H +ATOM 1391 CA HID 90 -10.182 -1.384 10.459 1.00 0.00 C +ATOM 1392 HA HID 90 -10.500 -1.569 9.432 1.00 0.00 H +ATOM 1393 CB HID 90 -8.738 -0.869 10.443 1.00 0.00 C +ATOM 1394 HB2 HID 90 -8.075 -1.578 9.947 1.00 0.00 H +ATOM 1395 HB3 HID 90 -8.765 0.052 9.875 1.00 0.00 H +ATOM 1396 CG HID 90 -8.217 -0.552 11.833 1.00 0.00 C +ATOM 1397 ND1 HID 90 -8.407 0.675 12.316 1.00 0.00 N +ATOM 1398 HD1 HID 90 -8.864 1.421 11.811 1.00 0.00 H +ATOM 1399 CE1 HID 90 -7.926 0.778 13.583 1.00 0.00 C +ATOM 1400 HE1 HID 90 -7.949 1.655 14.210 1.00 0.00 H +ATOM 1401 NE2 HID 90 -7.409 -0.432 13.920 1.00 0.00 N +ATOM 1402 CD2 HID 90 -7.572 -1.281 12.857 1.00 0.00 C +ATOM 1403 HD2 HID 90 -7.293 -2.321 12.804 1.00 0.00 H +ATOM 1404 C HID 90 -10.268 -2.695 11.232 1.00 0.00 C +ATOM 1405 O HID 90 -10.977 -2.784 12.236 1.00 0.00 O +ATOM 1406 N PHE 91 -9.551 -3.709 10.763 1.00 0.00 N +ATOM 1407 H PHE 91 -8.974 -3.581 9.944 1.00 0.00 H +ATOM 1408 CA PHE 91 -9.567 -5.022 11.394 1.00 0.00 C +ATOM 1409 HA PHE 91 -10.094 -4.975 12.338 1.00 0.00 H +ATOM 1410 CB PHE 91 -10.259 -6.049 10.477 1.00 0.00 C +ATOM 1411 HB2 PHE 91 -9.731 -6.088 9.525 1.00 0.00 H +ATOM 1412 HB3 PHE 91 -10.190 -7.040 10.927 1.00 0.00 H +ATOM 1413 CG PHE 91 -11.722 -5.771 10.193 1.00 0.00 C +ATOM 1414 CD1 PHE 91 -12.099 -4.932 9.141 1.00 0.00 C +ATOM 1415 HD1 PHE 91 -11.340 -4.438 8.552 1.00 0.00 H +ATOM 1416 CE1 PHE 91 -13.450 -4.752 8.813 1.00 0.00 C +ATOM 1417 HE1 PHE 91 -13.717 -4.151 7.962 1.00 0.00 H +ATOM 1418 CZ PHE 91 -14.441 -5.414 9.545 1.00 0.00 C +ATOM 1419 HZ PHE 91 -15.483 -5.278 9.294 1.00 0.00 H +ATOM 1420 CE2 PHE 91 -14.077 -6.249 10.601 1.00 0.00 C +ATOM 1421 HE2 PHE 91 -14.841 -6.745 11.178 1.00 0.00 H +ATOM 1422 CD2 PHE 91 -12.723 -6.422 10.920 1.00 0.00 C +ATOM 1423 HD2 PHE 91 -12.453 -7.080 11.733 1.00 0.00 H +ATOM 1424 C PHE 91 -8.148 -5.522 11.627 1.00 0.00 C +ATOM 1425 O PHE 91 -7.187 -4.959 11.105 1.00 0.00 O +ATOM 1426 N HID 92 -8.044 -6.591 12.409 1.00 0.00 N +ATOM 1427 H HID 92 -8.884 -6.963 12.831 1.00 0.00 H +ATOM 1428 CA HID 92 -6.790 -7.292 12.687 1.00 0.00 C +ATOM 1429 HA HID 92 -6.023 -7.049 11.952 1.00 0.00 H +ATOM 1430 CB HID 92 -6.286 -7.042 14.112 1.00 0.00 C +ATOM 1431 HB2 HID 92 -7.032 -7.386 14.831 1.00 0.00 H +ATOM 1432 HB3 HID 92 -5.376 -7.621 14.266 1.00 0.00 H +ATOM 1433 CG HID 92 -6.006 -5.584 14.379 1.00 0.00 C +ATOM 1434 ND1 HID 92 -4.755 -5.137 14.269 1.00 0.00 N +ATOM 1435 HD1 HID 92 -3.955 -5.716 14.055 1.00 0.00 H +ATOM 1436 CE1 HID 92 -4.707 -3.799 14.496 1.00 0.00 C +ATOM 1437 HE1 HID 92 -3.816 -3.187 14.507 1.00 0.00 H +ATOM 1438 NE2 HID 92 -5.970 -3.385 14.760 1.00 0.00 N +ATOM 1440 CD2 HID 92 -6.799 -4.466 14.694 1.00 0.00 C +ATOM 1441 HD2 HID 92 -7.869 -4.468 14.843 1.00 0.00 H +ATOM 1442 C HID 92 -7.254 -8.739 12.545 1.00 0.00 C +ATOM 1443 O HID 92 -8.341 -9.081 13.015 1.00 0.00 O +ATOM 1444 N TRP 93 -6.489 -9.569 11.848 1.00 0.00 N +ATOM 1445 H TRP 93 -5.609 -9.260 11.461 1.00 0.00 H +ATOM 1446 CA TRP 93 -6.893 -10.956 11.654 1.00 0.00 C +ATOM 1447 HA TRP 93 -7.498 -11.279 12.501 1.00 0.00 H +ATOM 1448 CB TRP 93 -7.757 -11.103 10.383 1.00 0.00 C +ATOM 1449 HB2 TRP 93 -8.081 -12.140 10.284 1.00 0.00 H +ATOM 1450 HB3 TRP 93 -8.656 -10.499 10.507 1.00 0.00 H +ATOM 1451 CG TRP 93 -7.077 -10.674 9.086 1.00 0.00 C +ATOM 1452 CD1 TRP 93 -6.399 -11.477 8.207 1.00 0.00 C +ATOM 1453 HD1 TRP 93 -6.249 -12.538 8.331 1.00 0.00 H +ATOM 1454 NE1 TRP 93 -5.939 -10.733 7.143 1.00 0.00 N +ATOM 1455 HE1 TRP 93 -5.375 -11.099 6.388 1.00 0.00 H +ATOM 1456 CE2 TRP 93 -6.312 -9.427 7.316 1.00 0.00 C +ATOM 1457 CZ2 TRP 93 -6.080 -8.311 6.510 1.00 0.00 C +ATOM 1458 HZ2 TRP 93 -5.522 -8.399 5.590 1.00 0.00 H +ATOM 1459 CH2 TRP 93 -6.576 -7.102 6.935 1.00 0.00 C +ATOM 1460 HH2 TRP 93 -6.406 -6.222 6.334 1.00 0.00 H +ATOM 1461 CZ3 TRP 93 -7.294 -6.986 8.137 1.00 0.00 C +ATOM 1462 HZ3 TRP 93 -7.667 -6.018 8.438 1.00 0.00 H +ATOM 1463 CE3 TRP 93 -7.529 -8.104 8.945 1.00 0.00 C +ATOM 1464 HE3 TRP 93 -8.083 -8.014 9.866 1.00 0.00 H +ATOM 1465 CD2 TRP 93 -7.031 -9.349 8.533 1.00 0.00 C +ATOM 1466 C TRP 93 -5.696 -11.885 11.605 1.00 0.00 C +ATOM 1467 O TRP 93 -4.552 -11.434 11.549 1.00 0.00 O +ATOM 1468 N GLY 94 -5.957 -13.182 11.652 1.00 0.00 N +ATOM 1469 H GLY 94 -6.908 -13.516 11.723 1.00 0.00 H +ATOM 1470 CA GLY 94 -4.874 -14.140 11.625 1.00 0.00 C +ATOM 1471 HA2 GLY 94 -3.923 -13.644 11.768 1.00 0.00 H +ATOM 1472 HA3 GLY 94 -5.007 -14.828 12.458 1.00 0.00 H +ATOM 1473 C GLY 94 -4.799 -14.951 10.347 1.00 0.00 C +ATOM 1474 O GLY 94 -5.541 -14.704 9.402 1.00 0.00 O +ATOM 1475 N SER 95 -3.846 -15.873 10.301 1.00 0.00 N +ATOM 1476 H SER 95 -3.213 -15.979 11.082 1.00 0.00 H +ATOM 1477 CA SER 95 -3.680 -16.756 9.155 1.00 0.00 C +ATOM 1478 HA SER 95 -3.986 -16.256 8.235 1.00 0.00 H +ATOM 1479 CB SER 95 -2.216 -17.168 9.021 1.00 0.00 C +ATOM 1480 HB2 SER 95 -2.135 -18.035 8.365 1.00 0.00 H +ATOM 1481 HB3 SER 95 -1.647 -16.348 8.587 1.00 0.00 H +ATOM 1482 OG SER 95 -1.662 -17.473 10.289 1.00 0.00 O +ATOM 1483 HG SER 95 -1.129 -16.723 10.583 1.00 0.00 H +ATOM 1484 C SER 95 -4.555 -17.991 9.365 1.00 0.00 C +ATOM 1485 O SER 95 -4.841 -18.725 8.426 1.00 0.00 O +ATOM 1486 N LEU 96 -4.970 -18.212 10.610 1.00 0.00 N +ATOM 1487 H LEU 96 -4.705 -17.571 11.343 1.00 0.00 H +ATOM 1488 CA LEU 96 -5.812 -19.345 10.982 1.00 0.00 C +ATOM 1489 HA LEU 96 -6.212 -19.850 10.102 1.00 0.00 H +ATOM 1490 CB LEU 96 -5.005 -20.332 11.824 1.00 0.00 C +ATOM 1491 HB2 LEU 96 -4.707 -19.801 12.730 1.00 0.00 H +ATOM 1492 HB3 LEU 96 -5.655 -21.150 12.138 1.00 0.00 H +ATOM 1493 CG LEU 96 -3.743 -20.910 11.179 1.00 0.00 C +ATOM 1494 HG LEU 96 -3.238 -20.141 10.596 1.00 0.00 H +ATOM 1495 CD1 LEU 96 -2.747 -21.365 12.243 1.00 0.00 C +ATOM 1496 HD11 LEU 96 -1.854 -21.767 11.765 1.00 0.00 H +ATOM 1497 HD12 LEU 96 -2.456 -20.517 12.864 1.00 0.00 H +ATOM 1498 HD13 LEU 96 -3.196 -22.135 12.872 1.00 0.00 H +ATOM 1499 CD2 LEU 96 -4.112 -22.044 10.239 1.00 0.00 C +ATOM 1500 HD21 LEU 96 -3.212 -22.428 9.758 1.00 0.00 H +ATOM 1501 HD22 LEU 96 -4.595 -22.852 10.790 1.00 0.00 H +ATOM 1502 HD23 LEU 96 -4.788 -21.680 9.466 1.00 0.00 H +ATOM 1503 C LEU 96 -6.969 -18.785 11.811 1.00 0.00 C +ATOM 1504 O LEU 96 -6.820 -17.749 12.444 1.00 0.00 O +ATOM 1505 N ASP 97 -8.096 -19.482 11.851 1.00 0.00 N +ATOM 1506 H ASP 97 -8.184 -20.338 11.323 1.00 0.00 H +ATOM 1507 CA ASP 97 -9.260 -19.003 12.602 1.00 0.00 C +ATOM 1508 HA ASP 97 -9.490 -17.996 12.248 1.00 0.00 H +ATOM 1509 CB ASP 97 -10.478 -19.888 12.319 1.00 0.00 C +ATOM 1510 HB2 ASP 97 -10.236 -20.923 12.567 1.00 0.00 H +ATOM 1511 HB3 ASP 97 -11.308 -19.571 12.953 1.00 0.00 H +ATOM 1512 CG ASP 97 -10.953 -19.808 10.866 1.00 0.00 C +ATOM 1513 OD1 ASP 97 -10.602 -18.857 10.134 1.00 0.00 O +ATOM 1514 OD2 ASP 97 -11.715 -20.703 10.461 1.00 0.00 O +ATOM 1515 C ASP 97 -9.079 -18.892 14.120 1.00 0.00 C +ATOM 1516 O ASP 97 -9.869 -18.238 14.789 1.00 0.00 O +ATOM 1517 N GLY 98 -8.044 -19.534 14.651 1.00 0.00 N +ATOM 1518 H GLY 98 -7.419 -20.057 14.056 1.00 0.00 H +ATOM 1519 CA GLY 98 -7.793 -19.518 16.084 1.00 0.00 C +ATOM 1520 HA2 GLY 98 -8.744 -19.518 16.618 1.00 0.00 H +ATOM 1521 HA3 GLY 98 -7.281 -20.446 16.336 1.00 0.00 H +ATOM 1522 C GLY 98 -6.952 -18.372 16.616 1.00 0.00 C +ATOM 1523 O GLY 98 -6.551 -18.392 17.778 1.00 0.00 O +ATOM 1524 N GLN 99 -6.634 -17.406 15.764 1.00 0.00 N +ATOM 1525 H GLN 99 -6.974 -17.434 14.812 1.00 0.00 H +ATOM 1526 CA GLN 99 -5.856 -16.248 16.179 1.00 0.00 C +ATOM 1527 HA GLN 99 -6.116 -15.984 17.205 1.00 0.00 H +ATOM 1528 CB GLN 99 -4.348 -16.526 16.116 1.00 0.00 C +ATOM 1529 HB2 GLN 99 -3.819 -15.637 16.462 1.00 0.00 H +ATOM 1530 HB3 GLN 99 -4.132 -17.329 16.822 1.00 0.00 H +ATOM 1531 CG GLN 99 -3.798 -16.914 14.748 1.00 0.00 C +ATOM 1532 HG2 GLN 99 -4.308 -17.803 14.377 1.00 0.00 H +ATOM 1533 HG3 GLN 99 -3.982 -16.099 14.048 1.00 0.00 H +ATOM 1534 CD GLN 99 -2.307 -17.197 14.793 1.00 0.00 C +ATOM 1535 OE1 GLN 99 -1.770 -17.579 15.826 1.00 0.00 O +ATOM 1536 NE2 GLN 99 -1.632 -16.998 13.678 1.00 0.00 N +ATOM 1537 HE21 GLN 99 -0.633 -17.136 13.677 1.00 0.00 H +ATOM 1538 HE22 GLN 99 -2.082 -16.595 12.869 1.00 0.00 H +ATOM 1539 C GLN 99 -6.249 -15.085 15.287 1.00 0.00 C +ATOM 1540 O GLN 99 -6.880 -15.284 14.254 1.00 0.00 O +ATOM 1541 N GLY 100 -5.942 -13.871 15.711 1.00 0.00 N +ATOM 1542 H GLY 100 -5.439 -13.735 16.576 1.00 0.00 H +ATOM 1543 CA GLY 100 -6.300 -12.714 14.917 1.00 0.00 C +ATOM 1544 HA2 GLY 100 -5.437 -12.432 14.316 1.00 0.00 H +ATOM 1545 HA3 GLY 100 -7.120 -12.932 14.254 1.00 0.00 H +ATOM 1546 C GLY 100 -6.702 -11.529 15.767 1.00 0.00 C +ATOM 1547 O GLY 100 -6.393 -10.390 15.428 1.00 0.00 O +ATOM 1548 N SER 101 -7.419 -11.784 16.858 1.00 0.00 N +ATOM 1549 H SER 101 -7.680 -12.732 17.090 1.00 0.00 H +ATOM 1550 CA SER 101 -7.833 -10.701 17.745 1.00 0.00 C +ATOM 1551 HA SER 101 -8.237 -9.891 17.139 1.00 0.00 H +ATOM 1552 CB SER 101 -8.926 -11.175 18.720 1.00 0.00 C +ATOM 1553 HB2 SER 101 -9.278 -10.333 19.315 1.00 0.00 H +ATOM 1554 HB3 SER 101 -9.752 -11.554 18.126 1.00 0.00 H +ATOM 1555 OG SER 101 -8.449 -12.192 19.588 1.00 0.00 O +ATOM 1556 HG SER 101 -7.909 -11.770 20.264 1.00 0.00 H +ATOM 1557 C SER 101 -6.625 -10.183 18.521 1.00 0.00 C +ATOM 1558 O SER 101 -5.620 -10.881 18.660 1.00 0.00 O +ATOM 1559 N GLU 102 -6.694 -8.931 18.946 1.00 0.00 N +ATOM 1560 H GLU 102 -7.536 -8.393 18.795 1.00 0.00 H +ATOM 1561 CA GLU 102 -5.625 -8.332 19.731 1.00 0.00 C +ATOM 1562 HA GLU 102 -4.673 -8.821 19.514 1.00 0.00 H +ATOM 1563 CB GLU 102 -5.478 -6.853 19.382 1.00 0.00 C +ATOM 1564 HB2 GLU 102 -6.419 -6.331 19.566 1.00 0.00 H +ATOM 1565 HB3 GLU 102 -4.725 -6.381 19.990 1.00 0.00 H +ATOM 1566 CG GLU 102 -5.079 -6.651 17.934 1.00 0.00 C +ATOM 1567 HG2 GLU 102 -4.397 -7.442 17.651 1.00 0.00 H +ATOM 1568 HG3 GLU 102 -5.963 -6.721 17.298 1.00 0.00 H +ATOM 1569 CD GLU 102 -4.388 -5.337 17.692 1.00 0.00 C +ATOM 1570 OE1 GLU 102 -5.009 -4.275 17.909 1.00 0.00 O +ATOM 1571 OE2 GLU 102 -3.215 -5.378 17.268 1.00 0.00 O +ATOM 1572 C GLU 102 -5.935 -8.542 21.220 1.00 0.00 C +ATOM 1573 O GLU 102 -5.106 -9.042 21.976 1.00 0.00 O +ATOM 1574 N HIP 103 -7.134 -8.143 21.637 1.00 0.00 N +ATOM 1575 H HIP 103 -7.799 -7.766 20.975 1.00 0.00 H +ATOM 1576 CA HIP 103 -7.560 -8.353 23.013 1.00 0.00 C +ATOM 1577 HA HIP 103 -6.744 -8.180 23.716 1.00 0.00 H +ATOM 1578 CB HIP 103 -8.757 -7.470 23.364 1.00 0.00 C +ATOM 1579 HB2 HIP 103 -9.515 -7.555 22.584 1.00 0.00 H +ATOM 1580 HB3 HIP 103 -9.199 -7.826 24.297 1.00 0.00 H +ATOM 1581 CG HIP 103 -8.405 -6.031 23.550 1.00 0.00 C +ATOM 1582 ND1 HIP 103 -8.448 -5.113 22.523 1.00 0.00 N +ATOM 1583 HD1 HIP 103 -8.755 -5.313 21.577 1.00 0.00 H +ATOM 1584 CE1 HIP 103 -8.062 -3.933 22.972 1.00 0.00 C +ATOM 1585 HE1 HIP 103 -8.022 -3.024 22.392 1.00 0.00 H +ATOM 1586 NE2 HIP 103 -7.773 -4.052 24.253 1.00 0.00 N +ATOM 1587 HE2 HIP 103 -7.613 -3.281 24.869 1.00 0.00 H +ATOM 1588 CD2 HIP 103 -7.978 -5.354 24.641 1.00 0.00 C +ATOM 1589 HD2 HIP 103 -7.849 -5.764 25.633 1.00 0.00 H +ATOM 1590 C HIP 103 -7.990 -9.798 23.064 1.00 0.00 C +ATOM 1591 O HIP 103 -8.373 -10.366 22.031 1.00 0.00 O +ATOM 1592 N THR 104 -7.852 -10.409 24.234 1.00 0.00 N +ATOM 1593 H THR 104 -7.498 -9.897 25.030 1.00 0.00 H +ATOM 1594 CA THR 104 -8.261 -11.789 24.444 1.00 0.00 C +ATOM 1595 HA THR 104 -8.809 -12.158 23.579 1.00 0.00 H +ATOM 1596 CB THR 104 -7.052 -12.720 24.718 1.00 0.00 C +ATOM 1597 HB THR 104 -7.410 -13.688 25.065 1.00 0.00 H +ATOM 1598 CG2 THR 104 -6.228 -12.934 23.447 1.00 0.00 C +ATOM 1599 HG21 THR 104 -5.477 -13.702 23.632 1.00 0.00 H +ATOM 1600 HG22 THR 104 -6.887 -13.247 22.640 1.00 0.00 H +ATOM 1601 HG23 THR 104 -5.732 -12.006 23.158 1.00 0.00 H +ATOM 1602 OG1 THR 104 -6.218 -12.142 25.727 1.00 0.00 O +ATOM 1603 HG1 THR 104 -6.647 -12.254 26.584 1.00 0.00 H +ATOM 1604 C THR 104 -9.207 -11.806 25.648 1.00 0.00 C +ATOM 1605 O THR 104 -9.244 -10.856 26.433 1.00 0.00 O +ATOM 1606 N VAL 105 -9.995 -12.863 25.780 1.00 0.00 N +ATOM 1607 H VAL 105 -9.950 -13.622 25.114 1.00 0.00 H +ATOM 1608 CA VAL 105 -10.932 -12.962 26.901 1.00 0.00 C +ATOM 1609 HA VAL 105 -10.814 -12.131 27.596 1.00 0.00 H +ATOM 1610 CB VAL 105 -12.400 -12.973 26.408 1.00 0.00 C +ATOM 1611 HB VAL 105 -12.568 -13.838 25.764 1.00 0.00 H +ATOM 1612 CG1 VAL 105 -13.360 -13.049 27.593 1.00 0.00 C +ATOM 1613 HG11 VAL 105 -14.390 -13.027 27.236 1.00 0.00 H +ATOM 1614 HG12 VAL 105 -13.210 -13.975 28.149 1.00 0.00 H +ATOM 1615 HG13 VAL 105 -13.196 -12.202 28.260 1.00 0.00 H +ATOM 1616 CG2 VAL 105 -12.677 -11.716 25.595 1.00 0.00 C +ATOM 1617 HG21 VAL 105 -13.729 -11.682 25.312 1.00 0.00 H +ATOM 1618 HG22 VAL 105 -12.442 -10.828 26.184 1.00 0.00 H +ATOM 1619 HG23 VAL 105 -12.083 -11.708 24.681 1.00 0.00 H +ATOM 1620 C VAL 105 -10.599 -14.247 27.630 1.00 0.00 C +ATOM 1621 O VAL 105 -10.807 -15.330 27.099 1.00 0.00 O +ATOM 1622 N ASP 106 -10.032 -14.124 28.826 1.00 0.00 N +ATOM 1623 H ASP 106 -9.870 -13.208 29.218 1.00 0.00 H +ATOM 1624 CA ASP 106 -9.619 -15.289 29.606 1.00 0.00 C +ATOM 1625 HA ASP 106 -9.086 -14.945 30.493 1.00 0.00 H +ATOM 1626 CB ASP 106 -10.827 -16.140 30.025 1.00 0.00 C +ATOM 1627 HB2 ASP 106 -11.428 -16.447 29.171 1.00 0.00 H +ATOM 1628 HB3 ASP 106 -10.465 -17.046 30.512 1.00 0.00 H +ATOM 1629 CG ASP 106 -11.712 -15.438 31.048 1.00 0.00 C +ATOM 1630 OD1 ASP 106 -11.209 -14.579 31.804 1.00 0.00 O +ATOM 1631 OD2 ASP 106 -12.914 -15.754 31.096 1.00 0.00 O +ATOM 1632 C ASP 106 -8.653 -16.110 28.765 1.00 0.00 C +ATOM 1633 O ASP 106 -8.755 -17.332 28.698 1.00 0.00 O +ATOM 1634 N LYS 107 -7.741 -15.401 28.099 1.00 0.00 N +ATOM 1635 H LYS 107 -7.731 -14.397 28.226 1.00 0.00 H +ATOM 1636 CA LYS 107 -6.730 -15.974 27.218 1.00 0.00 C +ATOM 1637 HA LYS 107 -6.034 -15.176 26.975 1.00 0.00 H +ATOM 1638 CB LYS 107 -5.996 -17.135 27.891 1.00 0.00 C +ATOM 1639 HB2 LYS 107 -6.626 -17.955 28.215 1.00 0.00 H +ATOM 1640 HB3 LYS 107 -5.350 -17.591 27.139 1.00 0.00 H +ATOM 1641 CG LYS 107 -5.082 -16.709 29.019 1.00 0.00 C +ATOM 1642 HG2 LYS 107 -5.670 -16.255 29.818 1.00 0.00 H +ATOM 1643 HG3 LYS 107 -4.584 -17.596 29.414 1.00 0.00 H +ATOM 1644 CD LYS 107 -4.041 -15.735 28.520 1.00 0.00 C +ATOM 1645 HD2 LYS 107 -3.546 -16.144 27.638 1.00 0.00 H +ATOM 1646 HD3 LYS 107 -4.494 -14.778 28.266 1.00 0.00 H +ATOM 1647 CE LYS 107 -2.981 -15.463 29.580 1.00 0.00 C +ATOM 1648 HE2 LYS 107 -2.530 -16.409 29.883 1.00 0.00 H +ATOM 1649 HE3 LYS 107 -2.205 -14.838 29.135 1.00 0.00 H +ATOM 1650 NZ LYS 107 -3.517 -14.767 30.783 1.00 0.00 N +ATOM 1651 HZ1 LYS 107 -4.193 -15.359 31.246 1.00 0.00 H +ATOM 1652 HZ2 LYS 107 -2.772 -14.546 31.427 1.00 0.00 H +ATOM 1653 HZ3 LYS 107 -3.990 -13.914 30.511 1.00 0.00 H +ATOM 1654 C LYS 107 -7.281 -16.418 25.867 1.00 0.00 C +ATOM 1655 O LYS 107 -6.521 -16.792 24.977 1.00 0.00 O +ATOM 1656 N LYS 108 -8.595 -16.346 25.698 1.00 0.00 N +ATOM 1657 H LYS 108 -9.187 -16.048 26.461 1.00 0.00 H +ATOM 1658 CA LYS 108 -9.218 -16.767 24.450 1.00 0.00 C +ATOM 1659 HA LYS 108 -8.774 -17.722 24.165 1.00 0.00 H +ATOM 1660 CB LYS 108 -10.713 -17.017 24.666 1.00 0.00 C +ATOM 1661 HB2 LYS 108 -10.861 -17.677 25.523 1.00 0.00 H +ATOM 1662 HB3 LYS 108 -11.175 -16.054 24.873 1.00 0.00 H +ATOM 1663 CG LYS 108 -11.431 -17.583 23.469 1.00 0.00 C +ATOM 1664 HG2 LYS 108 -11.103 -17.069 22.567 1.00 0.00 H +ATOM 1665 HG3 LYS 108 -11.191 -18.643 23.375 1.00 0.00 H +ATOM 1666 CD LYS 108 -12.925 -17.398 23.609 1.00 0.00 C +ATOM 1667 HD2 LYS 108 -13.266 -17.861 24.537 1.00 0.00 H +ATOM 1668 HD3 LYS 108 -13.162 -16.334 23.642 1.00 0.00 H +ATOM 1669 CE LYS 108 -13.659 -18.040 22.448 1.00 0.00 C +ATOM 1670 HE2 LYS 108 -13.488 -19.117 22.477 1.00 0.00 H +ATOM 1671 HE3 LYS 108 -14.728 -17.854 22.562 1.00 0.00 H +ATOM 1672 NZ LYS 108 -13.201 -17.506 21.142 1.00 0.00 N +ATOM 1673 HZ1 LYS 108 -13.367 -16.509 21.103 1.00 0.00 H +ATOM 1674 HZ2 LYS 108 -12.210 -17.676 21.032 1.00 0.00 H +ATOM 1675 HZ3 LYS 108 -13.701 -17.956 20.390 1.00 0.00 H +ATOM 1676 C LYS 108 -9.004 -15.770 23.300 1.00 0.00 C +ATOM 1677 O LYS 108 -9.268 -14.571 23.442 1.00 0.00 O +ATOM 1678 N LYS 109 -8.513 -16.283 22.171 1.00 0.00 N +ATOM 1679 H LYS 109 -8.307 -17.270 22.128 1.00 0.00 H +ATOM 1680 CA LYS 109 -8.263 -15.482 20.969 1.00 0.00 C +ATOM 1681 HA LYS 109 -8.216 -14.422 21.219 1.00 0.00 H +ATOM 1682 CB LYS 109 -6.941 -15.892 20.307 1.00 0.00 C +ATOM 1683 HB2 LYS 109 -7.007 -16.942 20.019 1.00 0.00 H +ATOM 1684 HB3 LYS 109 -6.838 -15.302 19.394 1.00 0.00 H +ATOM 1685 CG LYS 109 -5.692 -15.705 21.137 1.00 0.00 C +ATOM 1686 HG2 LYS 109 -5.636 -14.673 21.470 1.00 0.00 H +ATOM 1687 HG3 LYS 109 -5.714 -16.373 21.999 1.00 0.00 H +ATOM 1688 CD LYS 109 -4.480 -15.983 20.277 1.00 0.00 C +ATOM 1689 HD2 LYS 109 -4.530 -16.995 19.871 1.00 0.00 H +ATOM 1690 HD3 LYS 109 -4.470 -15.281 19.441 1.00 0.00 H +ATOM 1691 CE LYS 109 -3.185 -15.809 21.047 1.00 0.00 C +ATOM 1692 HE2 LYS 109 -2.363 -15.831 20.329 1.00 0.00 H +ATOM 1693 HE3 LYS 109 -3.178 -14.845 21.559 1.00 0.00 H +ATOM 1694 NZ LYS 109 -2.995 -16.918 22.020 1.00 0.00 N +ATOM 1695 HZ1 LYS 109 -3.269 -17.794 21.595 1.00 0.00 H +ATOM 1696 HZ2 LYS 109 -2.022 -16.970 22.291 1.00 0.00 H +ATOM 1697 HZ3 LYS 109 -3.563 -16.754 22.841 1.00 0.00 H +ATOM 1698 C LYS 109 -9.371 -15.706 19.952 1.00 0.00 C +ATOM 1699 O LYS 109 -9.828 -16.829 19.770 1.00 0.00 O +ATOM 1700 N TYR 110 -9.803 -14.636 19.297 1.00 0.00 N +ATOM 1701 H TYR 110 -9.393 -13.736 19.481 1.00 0.00 H +ATOM 1702 CA TYR 110 -10.834 -14.729 18.258 1.00 0.00 C +ATOM 1703 HA TYR 110 -11.348 -15.689 18.312 1.00 0.00 H +ATOM 1704 CB TYR 110 -11.895 -13.632 18.425 1.00 0.00 C +ATOM 1705 HB2 TYR 110 -11.420 -12.666 18.561 1.00 0.00 H +ATOM 1706 HB3 TYR 110 -12.493 -13.565 17.527 1.00 0.00 H +ATOM 1707 CG TYR 110 -12.826 -13.877 19.592 1.00 0.00 C +ATOM 1708 CD1 TYR 110 -12.451 -13.531 20.897 1.00 0.00 C +ATOM 1709 HD1 TYR 110 -11.493 -13.061 21.074 1.00 0.00 H +ATOM 1710 CE1 TYR 110 -13.285 -13.783 21.974 1.00 0.00 C +ATOM 1711 HE1 TYR 110 -12.983 -13.499 22.972 1.00 0.00 H +ATOM 1712 CZ TYR 110 -14.510 -14.389 21.752 1.00 0.00 C +ATOM 1713 OH TYR 110 -15.343 -14.665 22.812 1.00 0.00 O +ATOM 1714 HH TYR 110 -14.999 -14.345 23.650 1.00 0.00 H +ATOM 1715 CE2 TYR 110 -14.905 -14.740 20.467 1.00 0.00 C +ATOM 1716 HE2 TYR 110 -15.860 -15.216 20.303 1.00 0.00 H +ATOM 1717 CD2 TYR 110 -14.064 -14.481 19.398 1.00 0.00 C +ATOM 1718 HD2 TYR 110 -14.372 -14.745 18.398 1.00 0.00 H +ATOM 1719 C TYR 110 -10.175 -14.638 16.879 1.00 0.00 C +ATOM 1720 O TYR 110 -8.998 -14.269 16.774 1.00 0.00 O +ATOM 1721 N ALA 111 -10.943 -14.942 15.832 1.00 0.00 N +ATOM 1722 H ALA 111 -11.907 -15.203 15.977 1.00 0.00 H +ATOM 1723 CA ALA 111 -10.438 -14.931 14.451 1.00 0.00 C +ATOM 1724 HA ALA 111 -9.562 -15.580 14.413 1.00 0.00 H +ATOM 1725 CB ALA 111 -11.483 -15.517 13.508 1.00 0.00 C +ATOM 1726 HB1 ALA 111 -12.371 -14.884 13.487 1.00 0.00 H +ATOM 1727 HB2 ALA 111 -11.070 -15.592 12.501 1.00 0.00 H +ATOM 1728 HB3 ALA 111 -11.761 -16.514 13.848 1.00 0.00 H +ATOM 1729 C ALA 111 -10.003 -13.547 13.969 1.00 0.00 C +ATOM 1730 O ALA 111 -9.062 -13.410 13.179 1.00 0.00 O +ATOM 1731 N ALA 112 -10.696 -12.519 14.443 1.00 0.00 N +ATOM 1732 H ALA 112 -11.454 -12.672 15.094 1.00 0.00 H +ATOM 1733 CA ALA 112 -10.377 -11.150 14.067 1.00 0.00 C +ATOM 1734 HA ALA 112 -9.294 -11.036 14.057 1.00 0.00 H +ATOM 1735 CB ALA 112 -10.933 -10.832 12.677 1.00 0.00 C +ATOM 1736 HB1 ALA 112 -11.985 -11.087 12.613 1.00 0.00 H +ATOM 1737 HB2 ALA 112 -10.807 -9.777 12.434 1.00 0.00 H +ATOM 1738 HB3 ALA 112 -10.401 -11.418 11.929 1.00 0.00 H +ATOM 1739 C ALA 112 -10.936 -10.184 15.097 1.00 0.00 C +ATOM 1740 O ALA 112 -11.607 -10.591 16.046 1.00 0.00 O +ATOM 1741 N GLU 113 -10.615 -8.911 14.925 1.00 0.00 N +ATOM 1742 H GLU 113 -10.029 -8.643 14.146 1.00 0.00 H +ATOM 1743 CA GLU 113 -11.081 -7.870 15.820 1.00 0.00 C +ATOM 1744 HA GLU 113 -12.042 -8.162 16.240 1.00 0.00 H +ATOM 1745 CB GLU 113 -10.088 -7.654 16.973 1.00 0.00 C +ATOM 1746 HB2 GLU 113 -9.958 -8.620 17.457 1.00 0.00 H +ATOM 1747 HB3 GLU 113 -9.123 -7.329 16.581 1.00 0.00 H +ATOM 1748 CG GLU 113 -10.569 -6.654 18.044 1.00 0.00 C +ATOM 1749 HG2 GLU 113 -10.633 -5.667 17.601 1.00 0.00 H +ATOM 1750 HG3 GLU 113 -11.580 -6.937 18.343 1.00 0.00 H +ATOM 1751 CD GLU 113 -9.702 -6.651 19.305 1.00 0.00 C +ATOM 1752 OE1 GLU 113 -9.149 -7.706 19.661 1.00 0.00 O +ATOM 1753 OE2 GLU 113 -9.587 -5.595 19.952 1.00 0.00 O +ATOM 1754 C GLU 113 -11.253 -6.595 15.010 1.00 0.00 C +ATOM 1755 O GLU 113 -10.377 -6.212 14.234 1.00 0.00 O +ATOM 1756 N LEU 114 -12.428 -6.000 15.136 1.00 0.00 N +ATOM 1757 H LEU 114 -13.108 -6.385 15.773 1.00 0.00 H +ATOM 1758 CA LEU 114 -12.775 -4.770 14.453 1.00 0.00 C +ATOM 1759 HA LEU 114 -12.146 -4.628 13.575 1.00 0.00 H +ATOM 1760 CB LEU 114 -14.236 -4.842 13.995 1.00 0.00 C +ATOM 1761 HB2 LEU 114 -14.300 -5.544 13.168 1.00 0.00 H +ATOM 1762 HB3 LEU 114 -14.800 -5.282 14.815 1.00 0.00 H +ATOM 1763 CG LEU 114 -14.938 -3.542 13.610 1.00 0.00 C +ATOM 1764 HG LEU 114 -14.888 -2.829 14.434 1.00 0.00 H +ATOM 1765 CD1 LEU 114 -14.298 -2.911 12.373 1.00 0.00 C +ATOM 1766 HD11 LEU 114 -15.053 -2.406 11.768 1.00 0.00 H +ATOM 1767 HD12 LEU 114 -13.563 -2.170 12.685 1.00 0.00 H +ATOM 1768 HD13 LEU 114 -13.798 -3.663 11.762 1.00 0.00 H +ATOM 1769 CD2 LEU 114 -16.408 -3.840 13.383 1.00 0.00 C +ATOM 1770 HD21 LEU 114 -16.947 -2.916 13.173 1.00 0.00 H +ATOM 1771 HD22 LEU 114 -16.522 -4.518 12.537 1.00 0.00 H +ATOM 1772 HD23 LEU 114 -16.839 -4.308 14.265 1.00 0.00 H +ATOM 1773 C LEU 114 -12.593 -3.598 15.411 1.00 0.00 C +ATOM 1774 O LEU 114 -13.017 -3.664 16.570 1.00 0.00 O +ATOM 1775 N HIE 115 -11.975 -2.526 14.926 1.00 0.00 N +ATOM 1776 H HIE 115 -11.648 -2.525 13.971 1.00 0.00 H +ATOM 1777 CA HIE 115 -11.752 -1.333 15.731 1.00 0.00 C +ATOM 1778 HA HIE 115 -12.185 -1.452 16.722 1.00 0.00 H +ATOM 1779 CB HIE 115 -10.256 -1.073 15.920 1.00 0.00 C +ATOM 1780 HB2 HIE 115 -9.787 -1.057 14.938 1.00 0.00 H +ATOM 1781 HB3 HIE 115 -10.107 -0.100 16.382 1.00 0.00 H +ATOM 1782 CG HIE 115 -9.583 -2.125 16.767 1.00 0.00 C +ATOM 1783 ND1 HIE 115 -8.260 -2.236 16.697 1.00 0.00 N +ATOM 1784 CE1 HIE 115 -7.823 -3.265 17.474 1.00 0.00 C +ATOM 1785 HE1 HIE 115 -6.844 -3.336 17.841 1.00 0.00 H +ATOM 1786 NE2 HIE 115 -8.907 -3.822 18.053 1.00 0.00 N +ATOM 1787 HE2 HIE 115 -8.882 -4.529 18.770 1.00 0.00 H +ATOM 1788 CD2 HIE 115 -10.017 -3.140 17.643 1.00 0.00 C +ATOM 1789 HD2 HIE 115 -11.031 -3.327 17.953 1.00 0.00 H +ATOM 1790 C HIE 115 -12.373 -0.113 15.086 1.00 0.00 C +ATOM 1791 O HIE 115 -12.005 0.257 13.960 1.00 0.00 O +ATOM 1792 N LEU 116 -13.341 0.484 15.775 1.00 0.00 N +ATOM 1793 H LEU 116 -13.622 0.114 16.672 1.00 0.00 H +ATOM 1794 CA LEU 116 -13.990 1.695 15.293 1.00 0.00 C +ATOM 1795 HA LEU 116 -13.804 1.842 14.228 1.00 0.00 H +ATOM 1796 CB LEU 116 -15.504 1.622 15.502 1.00 0.00 C +ATOM 1797 HB2 LEU 116 -15.726 1.494 16.539 1.00 0.00 H +ATOM 1798 HB3 LEU 116 -15.936 2.580 15.212 1.00 0.00 H +ATOM 1799 CG LEU 116 -16.113 0.491 14.661 1.00 0.00 C +ATOM 1800 HG LEU 116 -15.323 -0.086 14.180 1.00 0.00 H +ATOM 1801 CD1 LEU 116 -16.911 -0.478 15.521 1.00 0.00 C +ATOM 1802 HD11 LEU 116 -17.112 -1.382 14.950 1.00 0.00 H +ATOM 1803 HD12 LEU 116 -16.356 -0.752 16.419 1.00 0.00 H +ATOM 1804 HD13 LEU 116 -17.867 -0.032 15.782 1.00 0.00 H +ATOM 1805 CD2 LEU 116 -16.976 1.075 13.558 1.00 0.00 C +ATOM 1806 HD21 LEU 116 -17.309 0.280 12.889 1.00 0.00 H +ATOM 1807 HD22 LEU 116 -17.848 1.570 13.986 1.00 0.00 H +ATOM 1808 HD23 LEU 116 -16.417 1.809 12.984 1.00 0.00 H +ATOM 1809 C LEU 116 -13.347 2.837 16.074 1.00 0.00 C +ATOM 1810 O LEU 116 -13.528 2.960 17.297 1.00 0.00 O +ATOM 1811 N VAL 117 -12.538 3.626 15.372 1.00 0.00 N +ATOM 1812 H VAL 117 -12.422 3.459 14.383 1.00 0.00 H +ATOM 1813 CA VAL 117 -11.794 4.728 15.966 1.00 0.00 C +ATOM 1814 HA VAL 117 -11.550 4.452 16.993 1.00 0.00 H +ATOM 1815 CB VAL 117 -10.446 4.937 15.223 1.00 0.00 C +ATOM 1816 HB VAL 117 -10.654 5.219 14.193 1.00 0.00 H +ATOM 1817 CG1 VAL 117 -9.635 6.062 15.868 1.00 0.00 C +ATOM 1818 HG11 VAL 117 -8.660 6.134 15.386 1.00 0.00 H +ATOM 1819 HG12 VAL 117 -10.135 7.022 15.743 1.00 0.00 H +ATOM 1820 HG13 VAL 117 -9.491 5.864 16.931 1.00 0.00 H +ATOM 1821 CG2 VAL 117 -9.658 3.637 15.215 1.00 0.00 C +ATOM 1822 HG21 VAL 117 -8.682 3.811 14.762 1.00 0.00 H +ATOM 1823 HG22 VAL 117 -9.515 3.274 16.233 1.00 0.00 H +ATOM 1824 HG23 VAL 117 -10.169 2.875 14.626 1.00 0.00 H +ATOM 1825 C VAL 117 -12.568 6.032 16.004 1.00 0.00 C +ATOM 1826 O VAL 117 -13.173 6.430 15.004 1.00 0.00 O +ATOM 1827 N HID 118 -12.546 6.684 17.168 1.00 0.00 N +ATOM 1828 H HID 118 -12.045 6.293 17.953 1.00 0.00 H +ATOM 1829 CA HID 118 -13.239 7.953 17.382 1.00 0.00 C +ATOM 1830 HA HID 118 -13.484 8.322 16.413 1.00 0.00 H +ATOM 1831 CB HID 118 -14.473 7.775 18.279 1.00 0.00 C +ATOM 1832 HB2 HID 118 -14.172 7.612 19.314 1.00 0.00 H +ATOM 1833 HB3 HID 118 -15.049 8.689 18.180 1.00 0.00 H +ATOM 1834 CG HID 118 -15.384 6.668 17.860 1.00 0.00 C +ATOM 1835 ND1 HID 118 -15.046 5.337 17.985 1.00 0.00 N +ATOM 1836 HD1 HID 118 -14.171 4.986 18.351 1.00 0.00 H +ATOM 1837 CE1 HID 118 -16.052 4.591 17.568 1.00 0.00 C +ATOM 1838 HE1 HID 118 -16.087 3.512 17.578 1.00 0.00 H +ATOM 1839 NE2 HID 118 -17.029 5.389 17.175 1.00 0.00 N +ATOM 1840 CD2 HID 118 -16.637 6.693 17.346 1.00 0.00 C +ATOM 1841 HD2 HID 118 -17.222 7.575 17.127 1.00 0.00 H +ATOM 1842 C HID 118 -12.305 8.899 18.112 1.00 0.00 C +ATOM 1843 O HID 118 -11.464 8.459 18.894 1.00 0.00 O +ATOM 1844 N TRP 119 -12.484 10.196 17.885 1.00 0.00 N +ATOM 1845 H TRP 119 -13.193 10.505 17.233 1.00 0.00 H +ATOM 1846 CA TRP 119 -11.686 11.203 18.564 1.00 0.00 C +ATOM 1847 HA TRP 119 -11.088 10.730 19.337 1.00 0.00 H +ATOM 1848 CB TRP 119 -10.712 11.911 17.610 1.00 0.00 C +ATOM 1849 HB2 TRP 119 -10.150 12.657 18.170 1.00 0.00 H +ATOM 1850 HB3 TRP 119 -10.002 11.173 17.246 1.00 0.00 H +ATOM 1851 CG TRP 119 -11.352 12.571 16.429 1.00 0.00 C +ATOM 1852 CD1 TRP 119 -11.686 11.983 15.243 1.00 0.00 C +ATOM 1853 HD1 TRP 119 -11.526 10.943 15.003 1.00 0.00 H +ATOM 1854 NE1 TRP 119 -12.246 12.910 14.399 1.00 0.00 N +ATOM 1855 HE1 TRP 119 -12.516 12.722 13.442 1.00 0.00 H +ATOM 1856 CE2 TRP 119 -12.279 14.126 15.030 1.00 0.00 C +ATOM 1857 CZ2 TRP 119 -12.749 15.364 14.582 1.00 0.00 C +ATOM 1858 HZ2 TRP 119 -13.164 15.477 13.591 1.00 0.00 H +ATOM 1859 CH2 TRP 119 -12.656 16.425 15.445 1.00 0.00 C +ATOM 1860 HH2 TRP 119 -13.024 17.389 15.131 1.00 0.00 H +ATOM 1861 CZ3 TRP 119 -12.109 16.280 16.733 1.00 0.00 C +ATOM 1862 HZ3 TRP 119 -12.047 17.138 17.386 1.00 0.00 H +ATOM 1863 CE3 TRP 119 -11.641 15.053 17.177 1.00 0.00 C +ATOM 1864 HE3 TRP 119 -11.193 14.947 18.151 1.00 0.00 H +ATOM 1865 CD2 TRP 119 -11.724 13.949 16.316 1.00 0.00 C +ATOM 1866 C TRP 119 -12.603 12.209 19.264 1.00 0.00 C +ATOM 1867 O TRP 119 -13.703 12.526 18.783 1.00 0.00 O +ATOM 1868 N ASN 120 -12.144 12.675 20.419 1.00 0.00 N +ATOM 1869 H ASN 120 -11.237 12.378 20.741 1.00 0.00 H +ATOM 1870 CA ASN 120 -12.864 13.631 21.247 1.00 0.00 C +ATOM 1871 HA ASN 120 -13.860 13.229 21.443 1.00 0.00 H +ATOM 1872 CB ASN 120 -12.131 13.777 22.578 1.00 0.00 C +ATOM 1873 HB2 ASN 120 -11.825 12.787 22.915 1.00 0.00 H +ATOM 1874 HB3 ASN 120 -11.240 14.355 22.452 1.00 0.00 H +ATOM 1875 CG ASN 120 -12.985 14.395 23.650 1.00 0.00 C +ATOM 1876 OD1 ASN 120 -13.823 15.251 23.373 1.00 0.00 O +ATOM 1877 ND2 ASN 120 -12.773 13.972 24.891 1.00 0.00 N +ATOM 1878 HD21 ASN 120 -12.080 13.256 25.067 1.00 0.00 H +ATOM 1879 HD22 ASN 120 -13.336 14.330 25.647 1.00 0.00 H +ATOM 1880 C ASN 120 -12.982 14.988 20.553 1.00 0.00 C +ATOM 1881 O ASN 120 -11.981 15.681 20.374 1.00 0.00 O +ATOM 1882 N THR 121 -14.214 15.389 20.240 1.00 0.00 N +ATOM 1883 H THR 121 -15.002 14.797 20.466 1.00 0.00 H +ATOM 1884 CA THR 121 -14.483 16.644 19.544 1.00 0.00 C +ATOM 1885 HA THR 121 -13.932 16.600 18.607 1.00 0.00 H +ATOM 1886 CB THR 121 -15.966 16.784 19.173 1.00 0.00 C +ATOM 1887 HB THR 121 -16.109 17.719 18.631 1.00 0.00 H +ATOM 1888 CG2 THR 121 -16.402 15.627 18.280 1.00 0.00 C +ATOM 1889 HG21 THR 121 -17.089 16.015 17.528 1.00 0.00 H +ATOM 1890 HG22 THR 121 -15.547 15.180 17.768 1.00 0.00 H +ATOM 1891 HG23 THR 121 -16.914 14.856 18.859 1.00 0.00 H +ATOM 1892 OG1 THR 121 -16.763 16.793 20.362 1.00 0.00 O +ATOM 1893 HG1 THR 121 -17.677 16.916 20.100 1.00 0.00 H +ATOM 1894 C THR 121 -14.038 17.927 20.229 1.00 0.00 C +ATOM 1895 O THR 121 -13.861 18.950 19.558 1.00 0.00 O +ATOM 1896 N LYS 122 -13.855 17.903 21.547 1.00 0.00 N +ATOM 1897 H LYS 122 -14.010 17.056 22.079 1.00 0.00 H +ATOM 1898 CA LYS 122 -13.420 19.116 22.226 1.00 0.00 C +ATOM 1899 HA LYS 122 -14.083 19.927 21.920 1.00 0.00 H +ATOM 1900 CB LYS 122 -13.524 18.990 23.747 1.00 0.00 C +ATOM 1901 HB2 LYS 122 -13.458 20.001 24.153 1.00 0.00 H +ATOM 1902 HB3 LYS 122 -14.513 18.603 24.001 1.00 0.00 H +ATOM 1903 CG LYS 122 -12.469 18.142 24.429 1.00 0.00 C +ATOM 1904 HG2 LYS 122 -12.615 17.098 24.199 1.00 0.00 H +ATOM 1905 HG3 LYS 122 -11.469 18.427 24.106 1.00 0.00 H +ATOM 1906 CD LYS 122 -12.550 18.362 25.939 1.00 0.00 C +ATOM 1907 HD2 LYS 122 -12.132 19.341 26.181 1.00 0.00 H +ATOM 1908 HD3 LYS 122 -13.596 18.341 26.250 1.00 0.00 H +ATOM 1909 CE LYS 122 -11.814 17.289 26.720 1.00 0.00 C +ATOM 1910 HE2 LYS 122 -12.247 16.314 26.491 1.00 0.00 H +ATOM 1911 HE3 LYS 122 -10.789 17.300 26.386 1.00 0.00 H +ATOM 1912 NZ LYS 122 -11.847 17.516 28.198 1.00 0.00 N +ATOM 1913 HZ1 LYS 122 -11.342 16.766 28.655 1.00 0.00 H +ATOM 1914 HZ2 LYS 122 -11.407 18.397 28.420 1.00 0.00 H +ATOM 1915 HZ3 LYS 122 -12.802 17.513 28.525 1.00 0.00 H +ATOM 1916 C LYS 122 -12.001 19.505 21.828 1.00 0.00 C +ATOM 1917 O LYS 122 -11.556 20.605 22.127 1.00 0.00 O +ATOM 1918 N TYR 123 -11.306 18.606 21.137 1.00 0.00 N +ATOM 1919 H TYR 123 -11.714 17.706 20.925 1.00 0.00 H +ATOM 1920 CA TYR 123 -9.940 18.862 20.703 1.00 0.00 C +ATOM 1921 HA TYR 123 -9.538 19.675 21.304 1.00 0.00 H +ATOM 1922 CB TYR 123 -9.068 17.642 20.982 1.00 0.00 C +ATOM 1923 HB2 TYR 123 -9.473 16.776 20.457 1.00 0.00 H +ATOM 1924 HB3 TYR 123 -8.059 17.816 20.609 1.00 0.00 H +ATOM 1925 CG TYR 123 -8.953 17.359 22.463 1.00 0.00 C +ATOM 1926 CD1 TYR 123 -8.512 18.349 23.343 1.00 0.00 C +ATOM 1927 HD1 TYR 123 -8.207 19.314 22.966 1.00 0.00 H +ATOM 1928 CE1 TYR 123 -8.447 18.118 24.705 1.00 0.00 C +ATOM 1929 HE1 TYR 123 -8.095 18.891 25.373 1.00 0.00 H +ATOM 1930 CZ TYR 123 -8.821 16.883 25.207 1.00 0.00 C +ATOM 1931 OH TYR 123 -8.751 16.659 26.557 1.00 0.00 O +ATOM 1932 HH TYR 123 -8.907 15.738 26.799 1.00 0.00 H +ATOM 1933 CE2 TYR 123 -9.259 15.878 24.357 1.00 0.00 C +ATOM 1934 HE2 TYR 123 -9.520 14.905 24.750 1.00 0.00 H +ATOM 1935 CD2 TYR 123 -9.322 16.122 22.991 1.00 0.00 C +ATOM 1936 HD2 TYR 123 -9.551 15.331 22.304 1.00 0.00 H +ATOM 1937 C TYR 123 -9.777 19.353 19.266 1.00 0.00 C +ATOM 1938 O TYR 123 -8.659 19.457 18.767 1.00 0.00 O +ATOM 1939 N GLY 124 -10.889 19.641 18.598 1.00 0.00 N +ATOM 1940 H GLY 124 -11.793 19.530 19.036 1.00 0.00 H +ATOM 1941 CA GLY 124 -10.827 20.170 17.246 1.00 0.00 C +ATOM 1942 HA2 GLY 124 -11.784 20.652 17.043 1.00 0.00 H +ATOM 1943 HA3 GLY 124 -10.069 20.953 17.218 1.00 0.00 H +ATOM 1944 C GLY 124 -10.542 19.218 16.106 1.00 0.00 C +ATOM 1945 O GLY 124 -11.267 19.217 15.111 1.00 0.00 O +ATOM 1946 N ASP 125 -9.460 18.456 16.200 1.00 0.00 N +ATOM 1947 H ASP 125 -8.864 18.506 17.015 1.00 0.00 H +ATOM 1948 CA ASP 125 -9.129 17.507 15.146 1.00 0.00 C +ATOM 1949 HA ASP 125 -10.050 17.122 14.707 1.00 0.00 H +ATOM 1950 CB ASP 125 -8.311 18.176 14.011 1.00 0.00 C +ATOM 1951 HB2 ASP 125 -8.161 17.451 13.210 1.00 0.00 H +ATOM 1952 HB3 ASP 125 -8.886 19.006 13.597 1.00 0.00 H +ATOM 1953 CG ASP 125 -6.941 18.685 14.470 1.00 0.00 C +ATOM 1954 OD1 ASP 125 -6.046 17.874 14.779 1.00 0.00 O +ATOM 1955 OD2 ASP 125 -6.735 19.908 14.499 1.00 0.00 O +ATOM 1956 C ASP 125 -8.387 16.322 15.744 1.00 0.00 C +ATOM 1957 O ASP 125 -7.827 16.417 16.840 1.00 0.00 O +ATOM 1958 N PHE 126 -8.371 15.218 15.010 1.00 0.00 N +ATOM 1959 H PHE 126 -8.863 15.203 14.128 1.00 0.00 H +ATOM 1960 CA PHE 126 -7.705 13.994 15.437 1.00 0.00 C +ATOM 1961 HA PHE 126 -8.261 13.591 16.285 1.00 0.00 H +ATOM 1962 CB PHE 126 -7.775 12.968 14.298 1.00 0.00 C +ATOM 1963 HB2 PHE 126 -8.824 12.777 14.065 1.00 0.00 H +ATOM 1964 HB3 PHE 126 -7.315 13.393 13.404 1.00 0.00 H +ATOM 1965 CG PHE 126 -7.105 11.674 14.614 1.00 0.00 C +ATOM 1966 CD1 PHE 126 -5.747 11.498 14.353 1.00 0.00 C +ATOM 1967 HD1 PHE 126 -5.183 12.288 13.879 1.00 0.00 H +ATOM 1968 CE1 PHE 126 -5.100 10.316 14.703 1.00 0.00 C +ATOM 1969 HE1 PHE 126 -4.045 10.195 14.504 1.00 0.00 H +ATOM 1970 CZ PHE 126 -5.816 9.296 15.318 1.00 0.00 C +ATOM 1971 HZ PHE 126 -5.319 8.378 15.595 1.00 0.00 H +ATOM 1972 CE2 PHE 126 -7.178 9.459 15.579 1.00 0.00 C +ATOM 1973 HE2 PHE 126 -7.739 8.660 16.040 1.00 0.00 H +ATOM 1974 CD2 PHE 126 -7.813 10.644 15.226 1.00 0.00 C +ATOM 1975 HD2 PHE 126 -8.868 10.758 15.416 1.00 0.00 H +ATOM 1976 C PHE 126 -6.246 14.204 15.891 1.00 0.00 C +ATOM 1977 O PHE 126 -5.793 13.617 16.879 1.00 0.00 O +ATOM 1978 N GLY 127 -5.525 15.056 15.168 1.00 0.00 N +ATOM 1979 H GLY 127 -5.951 15.554 14.398 1.00 0.00 H +ATOM 1980 CA GLY 127 -4.132 15.327 15.481 1.00 0.00 C +ATOM 1981 HA2 GLY 127 -3.565 14.398 15.410 1.00 0.00 H +ATOM 1982 HA3 GLY 127 -3.750 16.021 14.733 1.00 0.00 H +ATOM 1983 C GLY 127 -3.910 15.941 16.847 1.00 0.00 C +ATOM 1984 O GLY 127 -2.862 15.731 17.459 1.00 0.00 O +ATOM 1985 N LYS 128 -4.872 16.732 17.311 1.00 0.00 N +ATOM 1986 H LYS 128 -5.704 16.899 16.758 1.00 0.00 H +ATOM 1987 CA LYS 128 -4.763 17.351 18.620 1.00 0.00 C +ATOM 1988 HA LYS 128 -3.732 17.625 18.837 1.00 0.00 H +ATOM 1989 CB LYS 128 -5.665 18.579 18.715 1.00 0.00 C +ATOM 1990 HB2 LYS 128 -6.674 18.232 18.526 1.00 0.00 H +ATOM 1991 HB3 LYS 128 -5.618 18.982 19.728 1.00 0.00 H +ATOM 1992 CG LYS 128 -5.347 19.681 17.731 1.00 0.00 C +ATOM 1993 HG2 LYS 128 -5.538 19.293 16.741 1.00 0.00 H +ATOM 1994 HG3 LYS 128 -6.020 20.521 17.907 1.00 0.00 H +ATOM 1995 CD LYS 128 -3.906 20.153 17.855 1.00 0.00 C +ATOM 1996 HD2 LYS 128 -3.743 20.590 18.841 1.00 0.00 H +ATOM 1997 HD3 LYS 128 -3.216 19.323 17.716 1.00 0.00 H +ATOM 1998 CE LYS 128 -3.579 21.179 16.787 1.00 0.00 C +ATOM 1999 HE2 LYS 128 -4.164 22.081 16.975 1.00 0.00 H +ATOM 2000 HE3 LYS 128 -2.519 21.428 16.841 1.00 0.00 H +ATOM 2001 NZ LYS 128 -3.907 20.662 15.425 1.00 0.00 N +ATOM 2002 HZ1 LYS 128 -3.691 21.358 14.727 1.00 0.00 H +ATOM 2003 HZ2 LYS 128 -3.386 19.818 15.236 1.00 0.00 H +ATOM 2004 HZ3 LYS 128 -4.896 20.442 15.366 1.00 0.00 H +ATOM 2005 C LYS 128 -5.188 16.322 19.658 1.00 0.00 C +ATOM 2006 O LYS 128 -4.651 16.281 20.769 1.00 0.00 O +ATOM 2007 N ALA 129 -6.140 15.474 19.275 1.00 0.00 N +ATOM 2008 H ALA 129 -6.542 15.558 18.352 1.00 0.00 H +ATOM 2009 CA ALA 129 -6.656 14.431 20.157 1.00 0.00 C +ATOM 2010 HA ALA 129 -7.057 14.926 21.044 1.00 0.00 H +ATOM 2011 CB ALA 129 -7.814 13.694 19.481 1.00 0.00 C +ATOM 2012 HB1 ALA 129 -8.347 13.136 20.236 1.00 0.00 H +ATOM 2013 HB2 ALA 129 -8.501 14.411 19.029 1.00 0.00 H +ATOM 2014 HB3 ALA 129 -7.450 13.005 18.721 1.00 0.00 H +ATOM 2015 C ALA 129 -5.575 13.446 20.620 1.00 0.00 C +ATOM 2016 O ALA 129 -5.541 13.064 21.795 1.00 0.00 O +ATOM 2017 N VAL 130 -4.664 13.077 19.720 1.00 0.00 N +ATOM 2018 H VAL 130 -4.728 13.416 18.770 1.00 0.00 H +ATOM 2019 CA VAL 130 -3.583 12.148 20.061 1.00 0.00 C +ATOM 2020 HA VAL 130 -4.036 11.312 20.595 1.00 0.00 H +ATOM 2021 CB VAL 130 -2.881 11.554 18.800 1.00 0.00 C +ATOM 2022 HB VAL 130 -2.086 10.891 19.124 1.00 0.00 H +ATOM 2023 CG1 VAL 130 -3.860 10.718 18.007 1.00 0.00 C +ATOM 2024 HG11 VAL 130 -3.355 10.277 17.147 1.00 0.00 H +ATOM 2025 HG12 VAL 130 -4.225 9.918 18.644 1.00 0.00 H +ATOM 2026 HG13 VAL 130 -4.700 11.318 17.658 1.00 0.00 H +ATOM 2027 CG2 VAL 130 -2.271 12.660 17.933 1.00 0.00 C +ATOM 2028 HG21 VAL 130 -1.665 12.213 17.145 1.00 0.00 H +ATOM 2029 HG22 VAL 130 -3.064 13.243 17.474 1.00 0.00 H +ATOM 2030 HG23 VAL 130 -1.632 13.307 18.533 1.00 0.00 H +ATOM 2031 C VAL 130 -2.532 12.729 21.007 1.00 0.00 C +ATOM 2032 O VAL 130 -1.501 12.107 21.266 1.00 0.00 O +ATOM 2033 N GLN 131 -2.788 13.927 21.512 1.00 0.00 N +ATOM 2034 H GLN 131 -3.639 14.411 21.264 1.00 0.00 H +ATOM 2035 CA GLN 131 -1.881 14.571 22.449 1.00 0.00 C +ATOM 2036 HA GLN 131 -0.952 14.010 22.554 1.00 0.00 H +ATOM 2037 CB GLN 131 -1.540 15.979 21.953 1.00 0.00 C +ATOM 2038 HB2 GLN 131 -2.451 16.561 21.836 1.00 0.00 H +ATOM 2039 HB3 GLN 131 -0.932 16.478 22.709 1.00 0.00 H +ATOM 2040 CG GLN 131 -0.753 15.988 20.650 1.00 0.00 C +ATOM 2041 HG2 GLN 131 0.236 15.560 20.820 1.00 0.00 H +ATOM 2042 HG3 GLN 131 -1.264 15.359 19.920 1.00 0.00 H +ATOM 2043 CD GLN 131 -0.596 17.376 20.063 1.00 0.00 C +ATOM 2044 OE1 GLN 131 -0.263 18.330 20.764 1.00 0.00 O +ATOM 2045 NE2 GLN 131 -0.829 17.494 18.763 1.00 0.00 N +ATOM 2046 HE21 GLN 131 -0.715 18.393 18.324 1.00 0.00 H +ATOM 2047 HE22 GLN 131 -1.136 16.691 18.231 1.00 0.00 H +ATOM 2048 C GLN 131 -2.543 14.643 23.831 1.00 0.00 C +ATOM 2049 O GLN 131 -1.998 15.241 24.766 1.00 0.00 O +ATOM 2050 N GLN 132 -3.701 13.996 23.970 1.00 0.00 N +ATOM 2051 H GLN 132 -4.100 13.494 23.190 1.00 0.00 H +ATOM 2052 CA GLN 132 -4.443 14.016 25.226 1.00 0.00 C +ATOM 2053 HA GLN 132 -3.874 14.567 25.972 1.00 0.00 H +ATOM 2054 CB GLN 132 -5.762 14.753 25.019 1.00 0.00 C +ATOM 2055 HB2 GLN 132 -6.386 14.148 24.360 1.00 0.00 H +ATOM 2056 HB3 GLN 132 -6.297 14.843 25.964 1.00 0.00 H +ATOM 2057 CG GLN 132 -5.616 16.115 24.369 1.00 0.00 C +ATOM 2058 HG2 GLN 132 -5.058 16.034 23.437 1.00 0.00 H +ATOM 2059 HG3 GLN 132 -6.584 16.479 24.072 1.00 0.00 H +ATOM 2060 CD GLN 132 -4.943 17.136 25.265 1.00 0.00 C +ATOM 2061 OE1 GLN 132 -5.049 16.949 26.573 1.00 0.00 O +ATOM 2062 NE2 GLN 132 -4.353 18.099 24.782 1.00 0.00 N +ATOM 2063 HE21 GLN 132 -4.294 18.204 23.781 1.00 0.00 H +ATOM 2064 HE22 GLN 132 -3.893 18.752 25.398 1.00 0.00 H +ATOM 2065 C GLN 132 -4.726 12.617 25.761 1.00 0.00 C +ATOM 2066 O GLN 132 -4.964 11.684 24.989 1.00 0.00 O +ATOM 2067 N PRO 133 -4.771 12.464 27.102 1.00 0.00 N +ATOM 2068 CD PRO 133 -4.587 13.510 28.127 1.00 0.00 C +ATOM 2069 HD2 PRO 133 -5.123 14.427 27.884 1.00 0.00 H +ATOM 2070 HD3 PRO 133 -3.524 13.705 28.276 1.00 0.00 H +ATOM 2071 CG PRO 133 -5.189 12.867 29.357 1.00 0.00 C +ATOM 2072 HG2 PRO 133 -6.277 12.951 29.337 1.00 0.00 H +ATOM 2073 HG3 PRO 133 -4.790 13.309 30.271 1.00 0.00 H +ATOM 2074 CB PRO 133 -4.769 11.444 29.208 1.00 0.00 C +ATOM 2075 HB2 PRO 133 -5.344 10.784 29.859 1.00 0.00 H +ATOM 2076 HB3 PRO 133 -3.702 11.347 29.418 1.00 0.00 H +ATOM 2077 CA PRO 133 -5.035 11.165 27.729 1.00 0.00 C +ATOM 2078 HA PRO 133 -4.326 10.421 27.365 1.00 0.00 H +ATOM 2079 C PRO 133 -6.459 10.663 27.483 1.00 0.00 C +ATOM 2080 O PRO 133 -6.736 9.481 27.632 1.00 0.00 O +ATOM 2081 N ASP 134 -7.343 11.562 27.066 1.00 0.00 N +ATOM 2082 H ASP 134 -7.074 12.533 26.979 1.00 0.00 H +ATOM 2083 CA ASP 134 -8.737 11.219 26.782 1.00 0.00 C +ATOM 2084 HA ASP 134 -8.888 10.141 26.836 1.00 0.00 H +ATOM 2085 CB ASP 134 -9.667 11.892 27.804 1.00 0.00 C +ATOM 2086 HB2 ASP 134 -10.698 11.588 27.617 1.00 0.00 H +ATOM 2087 HB3 ASP 134 -9.398 11.542 28.801 1.00 0.00 H +ATOM 2088 CG ASP 134 -9.573 13.416 27.788 1.00 0.00 C +ATOM 2089 OD1 ASP 134 -8.545 13.982 27.346 1.00 0.00 O +ATOM 2090 OD2 ASP 134 -10.534 14.062 28.246 1.00 0.00 O +ATOM 2091 C ASP 134 -9.121 11.668 25.370 1.00 0.00 C +ATOM 2092 O ASP 134 -10.276 12.000 25.101 1.00 0.00 O +ATOM 2093 N GLY 135 -8.145 11.686 24.472 1.00 0.00 N +ATOM 2094 H GLY 135 -7.202 11.425 24.727 1.00 0.00 H +ATOM 2095 CA GLY 135 -8.416 12.126 23.120 1.00 0.00 C +ATOM 2096 HA2 GLY 135 -9.010 13.040 23.145 1.00 0.00 H +ATOM 2097 HA3 GLY 135 -7.468 12.365 22.675 1.00 0.00 H +ATOM 2098 C GLY 135 -9.092 11.123 22.208 1.00 0.00 C +ATOM 2099 O GLY 135 -9.757 11.522 21.247 1.00 0.00 O +ATOM 2100 N LEU 136 -8.942 9.833 22.493 1.00 0.00 N +ATOM 2101 H LEU 136 -8.404 9.545 23.299 1.00 0.00 H +ATOM 2102 CA LEU 136 -9.528 8.808 21.634 1.00 0.00 C +ATOM 2103 HA LEU 136 -10.203 9.267 20.915 1.00 0.00 H +ATOM 2104 CB LEU 136 -8.425 8.086 20.844 1.00 0.00 C +ATOM 2105 HB2 LEU 136 -7.827 7.562 21.586 1.00 0.00 H +ATOM 2106 HB3 LEU 136 -8.896 7.332 20.211 1.00 0.00 H +ATOM 2107 CG LEU 136 -7.445 8.889 19.975 1.00 0.00 C +ATOM 2108 HG LEU 136 -6.945 9.638 20.591 1.00 0.00 H +ATOM 2109 CD1 LEU 136 -6.373 7.944 19.420 1.00 0.00 C +ATOM 2110 HD11 LEU 136 -5.788 8.447 18.656 1.00 0.00 H +ATOM 2111 HD12 LEU 136 -5.718 7.625 20.230 1.00 0.00 H +ATOM 2112 HD13 LEU 136 -6.841 7.070 18.965 1.00 0.00 H +ATOM 2113 CD2 LEU 136 -8.183 9.617 18.841 1.00 0.00 C +ATOM 2114 HD21 LEU 136 -7.465 10.178 18.243 1.00 0.00 H +ATOM 2115 HD22 LEU 136 -8.707 8.898 18.211 1.00 0.00 H +ATOM 2116 HD23 LEU 136 -8.896 10.322 19.252 1.00 0.00 H +ATOM 2117 C LEU 136 -10.331 7.752 22.372 1.00 0.00 C +ATOM 2118 O LEU 136 -10.068 7.437 23.536 1.00 0.00 O +ATOM 2119 N ALA 137 -11.270 7.162 21.649 1.00 0.00 N +ATOM 2120 H ALA 137 -11.421 7.456 20.694 1.00 0.00 H +ATOM 2121 CA ALA 137 -12.101 6.085 22.165 1.00 0.00 C +ATOM 2122 HA ALA 137 -11.641 5.641 23.039 1.00 0.00 H +ATOM 2123 CB ALA 137 -13.488 6.599 22.517 1.00 0.00 C +ATOM 2124 HB1 ALA 137 -14.115 5.767 22.839 1.00 0.00 H +ATOM 2125 HB2 ALA 137 -13.414 7.317 23.334 1.00 0.00 H +ATOM 2126 HB3 ALA 137 -13.950 7.081 21.655 1.00 0.00 H +ATOM 2127 C ALA 137 -12.188 5.073 21.029 1.00 0.00 C +ATOM 2128 O ALA 137 -12.529 5.431 19.895 1.00 0.00 O +ATOM 2129 N VAL 138 -11.798 3.835 21.295 1.00 0.00 N +ATOM 2130 H VAL 138 -11.516 3.573 22.230 1.00 0.00 H +ATOM 2131 CA VAL 138 -11.873 2.816 20.268 1.00 0.00 C +ATOM 2132 HA VAL 138 -12.243 3.238 19.337 1.00 0.00 H +ATOM 2133 CB VAL 138 -10.479 2.183 19.934 1.00 0.00 C +ATOM 2134 HB VAL 138 -10.118 1.639 20.807 1.00 0.00 H +ATOM 2135 CG1 VAL 138 -10.601 1.208 18.751 1.00 0.00 C +ATOM 2136 HG11 VAL 138 -9.615 0.820 18.496 1.00 0.00 H +ATOM 2137 HG12 VAL 138 -11.242 0.367 19.013 1.00 0.00 H +ATOM 2138 HG13 VAL 138 -11.018 1.721 17.884 1.00 0.00 H +ATOM 2139 CG2 VAL 138 -9.466 3.276 19.601 1.00 0.00 C +ATOM 2140 HG21 VAL 138 -8.484 2.831 19.438 1.00 0.00 H +ATOM 2141 HG22 VAL 138 -9.771 3.804 18.698 1.00 0.00 H +ATOM 2142 HG23 VAL 138 -9.385 4.004 20.401 1.00 0.00 H +ATOM 2143 C VAL 138 -12.858 1.741 20.713 1.00 0.00 C +ATOM 2144 O VAL 138 -12.804 1.253 21.846 1.00 0.00 O +ATOM 2145 N LEU 139 -13.799 1.437 19.830 1.00 0.00 N +ATOM 2146 H LEU 139 -13.800 1.889 18.927 1.00 0.00 H +ATOM 2147 CA LEU 139 -14.803 0.423 20.079 1.00 0.00 C +ATOM 2148 HA LEU 139 -14.962 0.296 21.148 1.00 0.00 H +ATOM 2149 CB LEU 139 -16.111 0.848 19.414 1.00 0.00 C +ATOM 2150 HB2 LEU 139 -16.340 1.868 19.729 1.00 0.00 H +ATOM 2151 HB3 LEU 139 -15.928 0.868 18.361 1.00 0.00 H +ATOM 2152 CG LEU 139 -17.353 -0.012 19.625 1.00 0.00 C +ATOM 2153 HG LEU 139 -17.151 -1.034 19.300 1.00 0.00 H +ATOM 2154 CD1 LEU 139 -17.733 -0.020 21.102 1.00 0.00 C +ATOM 2155 HD11 LEU 139 -18.730 -0.440 21.229 1.00 0.00 H +ATOM 2156 HD12 LEU 139 -17.028 -0.633 21.664 1.00 0.00 H +ATOM 2157 HD13 LEU 139 -17.729 0.993 21.509 1.00 0.00 H +ATOM 2158 CD2 LEU 139 -18.491 0.545 18.790 1.00 0.00 C +ATOM 2159 HD21 LEU 139 -18.209 0.596 17.746 1.00 0.00 H +ATOM 2160 HD22 LEU 139 -19.373 -0.090 18.888 1.00 0.00 H +ATOM 2161 HD23 LEU 139 -18.740 1.554 19.124 1.00 0.00 H +ATOM 2162 C LEU 139 -14.276 -0.854 19.443 1.00 0.00 C +ATOM 2163 O LEU 139 -14.067 -0.896 18.238 1.00 0.00 O +ATOM 2164 N GLY 140 -14.024 -1.875 20.254 1.00 0.00 N +ATOM 2165 H GLY 140 -14.209 -1.798 21.242 1.00 0.00 H +ATOM 2166 CA GLY 140 -13.512 -3.132 19.741 1.00 0.00 C +ATOM 2167 HA2 GLY 140 -13.068 -2.992 18.765 1.00 0.00 H +ATOM 2168 HA3 GLY 140 -12.714 -3.470 20.402 1.00 0.00 H +ATOM 2169 C GLY 140 -14.570 -4.213 19.708 1.00 0.00 C +ATOM 2170 O GLY 140 -15.277 -4.431 20.693 1.00 0.00 O +ATOM 2171 N ILE 141 -14.666 -4.912 18.583 1.00 0.00 N +ATOM 2172 H ILE 141 -14.053 -4.701 17.808 1.00 0.00 H +ATOM 2173 CA ILE 141 -15.652 -5.969 18.410 1.00 0.00 C +ATOM 2174 HA ILE 141 -16.142 -6.195 19.359 1.00 0.00 H +ATOM 2175 CB ILE 141 -16.744 -5.536 17.395 1.00 0.00 C +ATOM 2176 HB ILE 141 -16.273 -5.324 16.438 1.00 0.00 H +ATOM 2177 CG2 ILE 141 -17.757 -6.649 17.193 1.00 0.00 C +ATOM 2178 HG21 ILE 141 -18.510 -6.354 16.464 1.00 0.00 H +ATOM 2179 HG22 ILE 141 -17.278 -7.541 16.795 1.00 0.00 H +ATOM 2180 HG23 ILE 141 -18.247 -6.893 18.137 1.00 0.00 H +ATOM 2181 CG1 ILE 141 -17.427 -4.258 17.889 1.00 0.00 C +ATOM 2182 HG12 ILE 141 -17.853 -4.437 18.871 1.00 0.00 H +ATOM 2183 HG13 ILE 141 -16.682 -3.470 17.996 1.00 0.00 H +ATOM 2184 CD1 ILE 141 -18.470 -3.702 16.967 1.00 0.00 C +ATOM 2185 HD11 ILE 141 -18.779 -2.723 17.334 1.00 0.00 H +ATOM 2186 HD12 ILE 141 -18.071 -3.584 15.963 1.00 0.00 H +ATOM 2187 HD13 ILE 141 -19.349 -4.343 16.940 1.00 0.00 H +ATOM 2188 C ILE 141 -14.962 -7.237 17.915 1.00 0.00 C +ATOM 2189 O ILE 141 -14.200 -7.205 16.950 1.00 0.00 O +ATOM 2190 N PHE 142 -15.196 -8.344 18.608 1.00 0.00 N +ATOM 2191 H PHE 142 -15.814 -8.315 19.406 1.00 0.00 H +ATOM 2192 CA PHE 142 -14.609 -9.625 18.239 1.00 0.00 C +ATOM 2193 HA PHE 142 -13.581 -9.468 17.909 1.00 0.00 H +ATOM 2194 CB PHE 142 -14.592 -10.574 19.440 1.00 0.00 C +ATOM 2195 HB2 PHE 142 -15.612 -10.702 19.801 1.00 0.00 H +ATOM 2196 HB3 PHE 142 -14.228 -11.546 19.113 1.00 0.00 H +ATOM 2197 CG PHE 142 -13.730 -10.106 20.571 1.00 0.00 C +ATOM 2198 CD1 PHE 142 -12.342 -10.021 20.419 1.00 0.00 C +ATOM 2199 HD1 PHE 142 -11.888 -10.257 19.468 1.00 0.00 H +ATOM 2200 CE1 PHE 142 -11.531 -9.604 21.476 1.00 0.00 C +ATOM 2201 HE1 PHE 142 -10.471 -9.510 21.329 1.00 0.00 H +ATOM 2202 CZ PHE 142 -12.118 -9.266 22.705 1.00 0.00 C +ATOM 2203 HZ PHE 142 -11.498 -8.947 23.530 1.00 0.00 H +ATOM 2204 CE2 PHE 142 -13.509 -9.346 22.862 1.00 0.00 C +ATOM 2205 HE2 PHE 142 -13.967 -9.074 23.802 1.00 0.00 H +ATOM 2206 CD2 PHE 142 -14.301 -9.764 21.799 1.00 0.00 C +ATOM 2207 HD2 PHE 142 -15.371 -9.829 21.937 1.00 0.00 H +ATOM 2208 C PHE 142 -15.392 -10.283 17.114 1.00 0.00 C +ATOM 2209 O PHE 142 -16.614 -10.157 17.037 1.00 0.00 O +ATOM 2210 N LEU 143 -14.677 -10.978 16.240 1.00 0.00 N +ATOM 2211 H LEU 143 -13.672 -11.034 16.339 1.00 0.00 H +ATOM 2212 CA LEU 143 -15.299 -11.692 15.140 1.00 0.00 C +ATOM 2213 HA LEU 143 -16.377 -11.565 15.154 1.00 0.00 H +ATOM 2214 CB LEU 143 -14.783 -11.194 13.780 1.00 0.00 C +ATOM 2215 HB2 LEU 143 -13.700 -11.154 13.855 1.00 0.00 H +ATOM 2216 HB3 LEU 143 -15.022 -11.978 13.059 1.00 0.00 H +ATOM 2217 CG LEU 143 -15.272 -9.871 13.167 1.00 0.00 C +ATOM 2218 HG LEU 143 -16.346 -9.939 13.054 1.00 0.00 H +ATOM 2219 CD1 LEU 143 -14.913 -8.665 14.030 1.00 0.00 C +ATOM 2220 HD11 LEU 143 -15.159 -7.749 13.494 1.00 0.00 H +ATOM 2221 HD12 LEU 143 -15.497 -8.674 14.947 1.00 0.00 H +ATOM 2222 HD13 LEU 143 -13.849 -8.667 14.267 1.00 0.00 H +ATOM 2223 CD2 LEU 143 -14.668 -9.730 11.780 1.00 0.00 C +ATOM 2224 HD21 LEU 143 -15.174 -8.930 11.245 1.00 0.00 H +ATOM 2225 HD22 LEU 143 -13.605 -9.499 11.851 1.00 0.00 H +ATOM 2226 HD23 LEU 143 -14.794 -10.649 11.208 1.00 0.00 H +ATOM 2227 C LEU 143 -14.959 -13.163 15.298 1.00 0.00 C +ATOM 2228 O LEU 143 -13.807 -13.523 15.554 1.00 0.00 O +ATOM 2229 N LYS 144 -15.976 -14.007 15.206 1.00 0.00 N +ATOM 2230 H LYS 144 -16.902 -13.652 15.010 1.00 0.00 H +ATOM 2231 CA LYS 144 -15.790 -15.444 15.293 1.00 0.00 C +ATOM 2232 HA LYS 144 -14.737 -15.703 15.406 1.00 0.00 H +ATOM 2233 CB LYS 144 -16.568 -16.031 16.474 1.00 0.00 C +ATOM 2234 HB2 LYS 144 -16.427 -17.109 16.432 1.00 0.00 H +ATOM 2235 HB3 LYS 144 -16.119 -15.683 17.402 1.00 0.00 H +ATOM 2236 CG LYS 144 -18.039 -15.669 16.500 1.00 0.00 C +ATOM 2237 HG2 LYS 144 -18.143 -14.638 16.834 1.00 0.00 H +ATOM 2238 HG3 LYS 144 -18.468 -15.732 15.505 1.00 0.00 H +ATOM 2239 CD LYS 144 -18.806 -16.569 17.448 1.00 0.00 C +ATOM 2240 HD2 LYS 144 -18.369 -16.515 18.446 1.00 0.00 H +ATOM 2241 HD3 LYS 144 -19.839 -16.223 17.505 1.00 0.00 H +ATOM 2242 CE LYS 144 -18.789 -18.017 16.961 1.00 0.00 C +ATOM 2243 HE2 LYS 144 -17.769 -18.399 16.990 1.00 0.00 H +ATOM 2244 HE3 LYS 144 -19.391 -18.626 17.637 1.00 0.00 H +ATOM 2245 NZ LYS 144 -19.328 -18.155 15.563 1.00 0.00 N +ATOM 2246 HZ1 LYS 144 -19.402 -17.243 15.129 1.00 0.00 H +ATOM 2247 HZ2 LYS 144 -18.712 -18.735 15.007 1.00 0.00 H +ATOM 2248 HZ3 LYS 144 -20.244 -18.581 15.592 1.00 0.00 H +ATOM 2249 C LYS 144 -16.293 -16.029 13.977 1.00 0.00 C +ATOM 2250 O LYS 144 -17.143 -15.440 13.312 1.00 0.00 O +ATOM 2251 N VAL 145 -15.759 -17.182 13.605 1.00 0.00 N +ATOM 2252 H VAL 145 -15.050 -17.616 14.177 1.00 0.00 H +ATOM 2253 CA VAL 145 -16.133 -17.849 12.358 1.00 0.00 C +ATOM 2254 HA VAL 145 -16.356 -17.083 11.618 1.00 0.00 H +ATOM 2255 CB VAL 145 -14.928 -18.667 11.793 1.00 0.00 C +ATOM 2256 HB VAL 145 -14.564 -19.348 12.564 1.00 0.00 H +ATOM 2257 CG1 VAL 145 -15.342 -19.507 10.584 1.00 0.00 C +ATOM 2258 HG11 VAL 145 -14.471 -19.979 10.127 1.00 0.00 H +ATOM 2259 HG12 VAL 145 -16.023 -20.304 10.881 1.00 0.00 H +ATOM 2260 HG13 VAL 145 -15.830 -18.881 9.836 1.00 0.00 H +ATOM 2261 CG2 VAL 145 -13.801 -17.726 11.417 1.00 0.00 C +ATOM 2262 HG21 VAL 145 -14.188 -16.906 10.814 1.00 0.00 H +ATOM 2263 HG22 VAL 145 -13.341 -17.322 12.315 1.00 0.00 H +ATOM 2264 HG23 VAL 145 -13.047 -18.250 10.839 1.00 0.00 H +ATOM 2265 C VAL 145 -17.369 -18.744 12.513 1.00 0.00 C +ATOM 2266 O VAL 145 -17.396 -19.648 13.351 1.00 0.00 O +ATOM 2267 N GLY 146 -18.393 -18.442 11.725 1.00 0.00 N +ATOM 2268 H GLY 146 -18.301 -17.701 11.048 1.00 0.00 H +ATOM 2269 CA GLY 146 -19.624 -19.202 11.732 1.00 0.00 C +ATOM 2270 HA2 GLY 146 -19.404 -20.267 11.651 1.00 0.00 H +ATOM 2271 HA3 GLY 146 -20.159 -19.020 12.665 1.00 0.00 H +ATOM 2272 C GLY 146 -20.482 -18.786 10.547 1.00 0.00 C +ATOM 2273 O GLY 146 -20.115 -18.982 9.382 1.00 0.00 O +ATOM 2274 N SER 147 -21.632 -18.197 10.846 1.00 0.00 N +ATOM 2275 H SER 147 -21.899 -18.071 11.810 1.00 0.00 H +ATOM 2276 CA SER 147 -22.548 -17.731 9.816 1.00 0.00 C +ATOM 2277 HA SER 147 -22.633 -18.484 9.030 1.00 0.00 H +ATOM 2278 CB SER 147 -23.924 -17.504 10.426 1.00 0.00 C +ATOM 2279 HB2 SER 147 -23.861 -16.724 11.186 1.00 0.00 H +ATOM 2280 HB3 SER 147 -24.628 -17.197 9.652 1.00 0.00 H +ATOM 2281 OG SER 147 -24.372 -18.702 11.026 1.00 0.00 O +ATOM 2282 HG SER 147 -24.984 -19.139 10.428 1.00 0.00 H +ATOM 2283 C SER 147 -22.018 -16.430 9.216 1.00 0.00 C +ATOM 2284 O SER 147 -21.274 -15.697 9.871 1.00 0.00 O +ATOM 2285 N ALA 148 -22.393 -16.154 7.971 1.00 0.00 N +ATOM 2286 H ALA 148 -23.000 -16.789 7.473 1.00 0.00 H +ATOM 2287 CA ALA 148 -21.951 -14.944 7.288 1.00 0.00 C +ATOM 2288 HA ALA 148 -20.878 -14.846 7.416 1.00 0.00 H +ATOM 2289 CB ALA 148 -22.237 -15.053 5.788 1.00 0.00 C +ATOM 2290 HB1 ALA 148 -23.302 -15.224 5.620 1.00 0.00 H +ATOM 2291 HB2 ALA 148 -21.947 -14.128 5.288 1.00 0.00 H +ATOM 2292 HB3 ALA 148 -21.675 -15.874 5.345 1.00 0.00 H +ATOM 2293 C ALA 148 -22.619 -13.701 7.845 1.00 0.00 C +ATOM 2294 O ALA 148 -23.778 -13.735 8.249 1.00 0.00 O +ATOM 2295 N LYS 149 -21.878 -12.604 7.879 1.00 0.00 N +ATOM 2296 H LYS 149 -20.922 -12.631 7.556 1.00 0.00 H +ATOM 2297 CA LYS 149 -22.415 -11.340 8.347 1.00 0.00 C +ATOM 2298 HA LYS 149 -23.264 -11.519 8.999 1.00 0.00 H +ATOM 2299 CB LYS 149 -21.347 -10.571 9.132 1.00 0.00 C +ATOM 2300 HB2 LYS 149 -20.867 -11.202 9.846 1.00 0.00 H +ATOM 2301 HB3 LYS 149 -20.556 -10.266 8.448 1.00 0.00 H +ATOM 2302 CG LYS 149 -21.852 -9.333 9.843 1.00 0.00 C +ATOM 2303 HG2 LYS 149 -20.998 -8.802 10.267 1.00 0.00 H +ATOM 2304 HG3 LYS 149 -22.348 -8.673 9.130 1.00 0.00 H +ATOM 2305 CD LYS 149 -22.817 -9.698 10.967 1.00 0.00 C +ATOM 2306 HD2 LYS 149 -23.707 -10.173 10.557 1.00 0.00 H +ATOM 2307 HD3 LYS 149 -22.329 -10.387 11.659 1.00 0.00 H +ATOM 2308 CE LYS 149 -23.256 -8.461 11.728 1.00 0.00 C +ATOM 2309 HE2 LYS 149 -22.389 -7.989 12.194 1.00 0.00 H +ATOM 2310 HE3 LYS 149 -23.695 -7.770 11.012 1.00 0.00 H +ATOM 2311 NZ LYS 149 -24.284 -8.769 12.763 1.00 0.00 N +ATOM 2312 HZ1 LYS 149 -23.896 -9.380 13.467 1.00 0.00 H +ATOM 2313 HZ2 LYS 149 -24.583 -7.911 13.211 1.00 0.00 H +ATOM 2314 HZ3 LYS 149 -25.085 -9.215 12.339 1.00 0.00 H +ATOM 2315 C LYS 149 -22.802 -10.576 7.080 1.00 0.00 C +ATOM 2316 O LYS 149 -21.931 -10.089 6.343 1.00 0.00 O +ATOM 2317 N PRO 150 -24.111 -10.474 6.795 1.00 0.00 N +ATOM 2318 CD PRO 150 -25.241 -11.029 7.564 1.00 0.00 C +ATOM 2319 HD2 PRO 150 -25.477 -10.366 8.398 1.00 0.00 H +ATOM 2320 HD3 PRO 150 -25.110 -12.034 7.913 1.00 0.00 H +ATOM 2321 CG PRO 150 -26.366 -11.014 6.552 1.00 0.00 C +ATOM 2322 HG2 PRO 150 -27.342 -11.011 7.038 1.00 0.00 H +ATOM 2323 HG3 PRO 150 -26.275 -11.865 5.874 1.00 0.00 H +ATOM 2324 CB PRO 150 -26.110 -9.735 5.817 1.00 0.00 C +ATOM 2325 HB2 PRO 150 -26.401 -8.889 6.443 1.00 0.00 H +ATOM 2326 HB3 PRO 150 -26.644 -9.706 4.867 1.00 0.00 H +ATOM 2327 CA PRO 150 -24.591 -9.767 5.602 1.00 0.00 C +ATOM 2328 HA PRO 150 -24.360 -10.365 4.719 1.00 0.00 H +ATOM 2329 C PRO 150 -24.004 -8.360 5.442 1.00 0.00 C +ATOM 2330 O PRO 150 -23.530 -7.999 4.364 1.00 0.00 O +ATOM 2331 N GLY 151 -23.971 -7.598 6.532 1.00 0.00 N +ATOM 2332 H GLY 151 -24.350 -7.939 7.403 1.00 0.00 H +ATOM 2333 CA GLY 151 -23.452 -6.240 6.483 1.00 0.00 C +ATOM 2334 HA2 GLY 151 -23.992 -5.690 5.711 1.00 0.00 H +ATOM 2335 HA3 GLY 151 -23.670 -5.768 7.441 1.00 0.00 H +ATOM 2336 C GLY 151 -21.961 -6.082 6.221 1.00 0.00 C +ATOM 2337 O GLY 151 -21.474 -4.966 6.060 1.00 0.00 O +ATOM 2338 N LEU 152 -21.228 -7.187 6.189 1.00 0.00 N +ATOM 2339 H LEU 152 -21.660 -8.090 6.323 1.00 0.00 H +ATOM 2340 CA LEU 152 -19.796 -7.131 5.940 1.00 0.00 C +ATOM 2341 HA LEU 152 -19.418 -6.143 6.199 1.00 0.00 H +ATOM 2342 CB LEU 152 -19.066 -8.153 6.821 1.00 0.00 C +ATOM 2343 HB2 LEU 152 -19.339 -7.950 7.858 1.00 0.00 H +ATOM 2344 HB3 LEU 152 -19.463 -9.138 6.573 1.00 0.00 H +ATOM 2345 CG LEU 152 -17.537 -8.250 6.743 1.00 0.00 C +ATOM 2346 HG LEU 152 -17.247 -8.501 5.726 1.00 0.00 H +ATOM 2347 CD1 LEU 152 -16.900 -6.934 7.128 1.00 0.00 C +ATOM 2348 HD11 LEU 152 -15.815 -7.017 7.062 1.00 0.00 H +ATOM 2349 HD12 LEU 152 -17.221 -6.140 6.457 1.00 0.00 H +ATOM 2350 HD13 LEU 152 -17.175 -6.670 8.149 1.00 0.00 H +ATOM 2351 CD2 LEU 152 -17.047 -9.353 7.649 1.00 0.00 C +ATOM 2352 HD21 LEU 152 -15.965 -9.452 7.555 1.00 0.00 H +ATOM 2353 HD22 LEU 152 -17.293 -9.116 8.684 1.00 0.00 H +ATOM 2354 HD23 LEU 152 -17.507 -10.301 7.368 1.00 0.00 H +ATOM 2355 C LEU 152 -19.475 -7.389 4.469 1.00 0.00 C +ATOM 2356 O LEU 152 -18.430 -6.962 3.976 1.00 0.00 O +ATOM 2357 N GLN 153 -20.408 -8.009 3.753 1.00 0.00 N +ATOM 2358 H GLN 153 -21.272 -8.298 4.190 1.00 0.00 H +ATOM 2359 CA GLN 153 -20.192 -8.359 2.352 1.00 0.00 C +ATOM 2360 HA GLN 153 -19.385 -9.087 2.379 1.00 0.00 H +ATOM 2361 CB GLN 153 -21.419 -9.071 1.780 1.00 0.00 C +ATOM 2362 HB2 GLN 153 -21.845 -9.715 2.551 1.00 0.00 H +ATOM 2363 HB3 GLN 153 -22.176 -8.333 1.510 1.00 0.00 H +ATOM 2364 CG GLN 153 -21.107 -9.949 0.560 1.00 0.00 C +ATOM 2365 HG2 GLN 153 -22.021 -10.449 0.239 1.00 0.00 H +ATOM 2366 HG3 GLN 153 -20.781 -9.308 -0.260 1.00 0.00 H +ATOM 2367 CD GLN 153 -20.040 -11.015 0.837 1.00 0.00 C +ATOM 2368 OE1 GLN 153 -20.037 -11.663 1.884 1.00 0.00 O +ATOM 2369 NE2 GLN 153 -19.128 -11.193 -0.106 1.00 0.00 N +ATOM 2370 HE21 GLN 153 -18.392 -11.863 0.041 1.00 0.00 H +ATOM 2371 HE22 GLN 153 -19.145 -10.623 -0.946 1.00 0.00 H +ATOM 2372 C GLN 153 -19.730 -7.242 1.415 1.00 0.00 C +ATOM 2373 O GLN 153 -18.867 -7.473 0.573 1.00 0.00 O +ATOM 2374 N LYS 154 -20.269 -6.037 1.573 1.00 0.00 N +ATOM 2375 H LYS 154 -20.971 -5.888 2.283 1.00 0.00 H +ATOM 2376 CA LYS 154 -19.875 -4.917 0.718 1.00 0.00 C +ATOM 2377 HA LYS 154 -20.013 -5.220 -0.322 1.00 0.00 H +ATOM 2378 CB LYS 154 -20.752 -3.684 0.968 1.00 0.00 C +ATOM 2379 HB2 LYS 154 -20.827 -3.518 2.044 1.00 0.00 H +ATOM 2380 HB3 LYS 154 -20.278 -2.808 0.523 1.00 0.00 H +ATOM 2381 CG LYS 154 -22.153 -3.826 0.362 1.00 0.00 C +ATOM 2382 HG2 LYS 154 -22.090 -3.782 -0.726 1.00 0.00 H +ATOM 2383 HG3 LYS 154 -22.539 -4.810 0.631 1.00 0.00 H +ATOM 2384 CD LYS 154 -23.167 -2.797 0.869 1.00 0.00 C +ATOM 2385 HD2 LYS 154 -24.161 -3.193 0.655 1.00 0.00 H +ATOM 2386 HD3 LYS 154 -23.076 -2.677 1.950 1.00 0.00 H +ATOM 2387 CE LYS 154 -23.040 -1.446 0.182 1.00 0.00 C +ATOM 2388 HE2 LYS 154 -22.143 -0.930 0.529 1.00 0.00 H +ATOM 2389 HE3 LYS 154 -22.955 -1.614 -0.893 1.00 0.00 H +ATOM 2390 NZ LYS 154 -24.259 -0.612 0.440 1.00 0.00 N +ATOM 2391 HZ1 LYS 154 -24.241 -0.255 1.387 1.00 0.00 H +ATOM 2392 HZ2 LYS 154 -24.277 0.172 -0.200 1.00 0.00 H +ATOM 2393 HZ3 LYS 154 -25.093 -1.168 0.309 1.00 0.00 H +ATOM 2394 C LYS 154 -18.403 -4.583 0.880 1.00 0.00 C +ATOM 2395 O LYS 154 -17.750 -4.177 -0.079 1.00 0.00 O +ATOM 2396 N VAL 155 -17.880 -4.769 2.093 1.00 0.00 N +ATOM 2397 H VAL 155 -18.456 -5.140 2.834 1.00 0.00 H +ATOM 2398 CA VAL 155 -16.464 -4.521 2.374 1.00 0.00 C +ATOM 2399 HA VAL 155 -16.153 -3.574 1.933 1.00 0.00 H +ATOM 2400 CB VAL 155 -16.180 -4.492 3.907 1.00 0.00 C +ATOM 2401 HB VAL 155 -16.629 -5.357 4.383 1.00 0.00 H +ATOM 2402 CG1 VAL 155 -14.679 -4.551 4.174 1.00 0.00 C +ATOM 2403 HG11 VAL 155 -14.498 -4.396 5.238 1.00 0.00 H +ATOM 2404 HG12 VAL 155 -14.269 -5.528 3.916 1.00 0.00 H +ATOM 2405 HG13 VAL 155 -14.161 -3.775 3.608 1.00 0.00 H +ATOM 2406 CG2 VAL 155 -16.769 -3.241 4.526 1.00 0.00 C +ATOM 2407 HG21 VAL 155 -16.648 -3.265 5.609 1.00 0.00 H +ATOM 2408 HG22 VAL 155 -16.266 -2.355 4.140 1.00 0.00 H +ATOM 2409 HG23 VAL 155 -17.833 -3.170 4.307 1.00 0.00 H +ATOM 2410 C VAL 155 -15.644 -5.650 1.743 1.00 0.00 C +ATOM 2411 O VAL 155 -14.627 -5.418 1.096 1.00 0.00 O +ATOM 2412 N VAL 156 -16.118 -6.872 1.931 1.00 0.00 N +ATOM 2413 H VAL 156 -16.969 -6.998 2.461 1.00 0.00 H +ATOM 2414 CA VAL 156 -15.460 -8.056 1.410 1.00 0.00 C +ATOM 2415 HA VAL 156 -14.438 -8.066 1.791 1.00 0.00 H +ATOM 2416 CB VAL 156 -16.177 -9.340 1.933 1.00 0.00 C +ATOM 2417 HB VAL 156 -17.251 -9.170 1.952 1.00 0.00 H +ATOM 2418 CG1 VAL 156 -15.915 -10.531 1.038 1.00 0.00 C +ATOM 2419 HG11 VAL 156 -16.320 -11.430 1.505 1.00 0.00 H +ATOM 2420 HG12 VAL 156 -16.386 -10.403 0.063 1.00 0.00 H +ATOM 2421 HG13 VAL 156 -14.834 -10.604 0.936 1.00 0.00 H +ATOM 2422 CG2 VAL 156 -15.708 -9.647 3.342 1.00 0.00 C +ATOM 2423 HG21 VAL 156 -16.296 -10.466 3.756 1.00 0.00 H +ATOM 2424 HG22 VAL 156 -14.654 -9.928 3.339 1.00 0.00 H +ATOM 2425 HG23 VAL 156 -15.834 -8.768 3.973 1.00 0.00 H +ATOM 2426 C VAL 156 -15.353 -8.057 -0.118 1.00 0.00 C +ATOM 2427 O VAL 156 -14.340 -8.487 -0.671 1.00 0.00 O +ATOM 2428 N ASP 157 -16.377 -7.551 -0.798 1.00 0.00 N +ATOM 2429 H ASP 157 -17.193 -7.209 -0.313 1.00 0.00 H +ATOM 2430 CA ASP 157 -16.369 -7.522 -2.257 1.00 0.00 C +ATOM 2431 HA ASP 157 -16.022 -8.494 -2.609 1.00 0.00 H +ATOM 2432 CB ASP 157 -17.782 -7.306 -2.800 1.00 0.00 C +ATOM 2433 HB2 ASP 157 -18.249 -6.468 -2.280 1.00 0.00 H +ATOM 2434 HB3 ASP 157 -17.721 -7.055 -3.860 1.00 0.00 H +ATOM 2435 CG ASP 157 -18.654 -8.545 -2.674 1.00 0.00 C +ATOM 2436 OD1 ASP 157 -18.112 -9.663 -2.526 1.00 0.00 O +ATOM 2437 OD2 ASP 157 -19.889 -8.398 -2.731 1.00 0.00 O +ATOM 2438 C ASP 157 -15.405 -6.508 -2.874 1.00 0.00 C +ATOM 2439 O ASP 157 -14.852 -6.758 -3.942 1.00 0.00 O +ATOM 2440 N VAL 158 -15.168 -5.396 -2.182 1.00 0.00 N +ATOM 2441 H VAL 158 -15.630 -5.249 -1.296 1.00 0.00 H +ATOM 2442 CA VAL 158 -14.275 -4.353 -2.681 1.00 0.00 C +ATOM 2443 HA VAL 158 -14.426 -4.285 -3.759 1.00 0.00 H +ATOM 2444 CB VAL 158 -14.654 -2.970 -2.068 1.00 0.00 C +ATOM 2445 HB VAL 158 -15.742 -2.880 -2.064 1.00 0.00 H +ATOM 2446 CG1 VAL 158 -14.154 -2.854 -0.631 1.00 0.00 C +ATOM 2447 HG11 VAL 158 -14.222 -1.812 -0.322 1.00 0.00 H +ATOM 2448 HG12 VAL 158 -14.836 -3.391 0.010 1.00 0.00 H +ATOM 2449 HG13 VAL 158 -13.129 -3.184 -0.489 1.00 0.00 H +ATOM 2450 CG2 VAL 158 -14.123 -1.829 -2.923 1.00 0.00 C +ATOM 2451 HG21 VAL 158 -14.579 -0.893 -2.598 1.00 0.00 H +ATOM 2452 HG22 VAL 158 -13.043 -1.734 -2.817 1.00 0.00 H +ATOM 2453 HG23 VAL 158 -14.377 -1.988 -3.971 1.00 0.00 H +ATOM 2454 C VAL 158 -12.780 -4.640 -2.445 1.00 0.00 C +ATOM 2455 O VAL 158 -11.914 -3.983 -3.019 1.00 0.00 O +ATOM 2456 N LEU 159 -12.476 -5.654 -1.645 1.00 0.00 N +ATOM 2457 H LEU 159 -13.209 -6.192 -1.205 1.00 0.00 H +ATOM 2458 CA LEU 159 -11.087 -5.975 -1.336 1.00 0.00 C +ATOM 2459 HA LEU 159 -10.662 -5.091 -0.865 1.00 0.00 H +ATOM 2460 CB LEU 159 -11.003 -7.139 -0.340 1.00 0.00 C +ATOM 2461 HB2 LEU 159 -11.554 -7.991 -0.742 1.00 0.00 H +ATOM 2462 HB3 LEU 159 -9.955 -7.436 -0.268 1.00 0.00 H +ATOM 2463 CG LEU 159 -11.504 -6.840 1.085 1.00 0.00 C +ATOM 2464 HG LEU 159 -12.581 -6.723 1.063 1.00 0.00 H +ATOM 2465 CD1 LEU 159 -11.180 -8.009 2.005 1.00 0.00 C +ATOM 2466 HD11 LEU 159 -11.566 -7.808 3.004 1.00 0.00 H +ATOM 2467 HD12 LEU 159 -11.648 -8.917 1.624 1.00 0.00 H +ATOM 2468 HD13 LEU 159 -10.101 -8.157 2.060 1.00 0.00 H +ATOM 2469 CD2 LEU 159 -10.871 -5.563 1.617 1.00 0.00 C +ATOM 2470 HD21 LEU 159 -11.078 -5.467 2.683 1.00 0.00 H +ATOM 2471 HD22 LEU 159 -9.793 -5.572 1.467 1.00 0.00 H +ATOM 2472 HD23 LEU 159 -11.306 -4.692 1.128 1.00 0.00 H +ATOM 2473 C LEU 159 -10.184 -6.217 -2.543 1.00 0.00 C +ATOM 2474 O LEU 159 -8.999 -5.889 -2.504 1.00 0.00 O +ATOM 2475 N ASP 160 -10.752 -6.741 -3.626 1.00 0.00 N +ATOM 2476 H ASP 160 -11.734 -6.978 -3.614 1.00 0.00 H +ATOM 2477 CA ASP 160 -9.985 -7.012 -4.848 1.00 0.00 C +ATOM 2478 HA ASP 160 -9.182 -7.706 -4.599 1.00 0.00 H +ATOM 2479 CB ASP 160 -10.881 -7.624 -5.936 1.00 0.00 C +ATOM 2480 HB2 ASP 160 -11.858 -7.136 -5.926 1.00 0.00 H +ATOM 2481 HB3 ASP 160 -10.430 -7.446 -6.914 1.00 0.00 H +ATOM 2482 CG ASP 160 -11.046 -9.129 -5.794 1.00 0.00 C +ATOM 2483 OD1 ASP 160 -10.124 -9.788 -5.259 1.00 0.00 O +ATOM 2484 OD2 ASP 160 -12.097 -9.655 -6.234 1.00 0.00 O +ATOM 2485 C ASP 160 -9.313 -5.774 -5.430 1.00 0.00 C +ATOM 2486 O ASP 160 -8.216 -5.858 -5.975 1.00 0.00 O +ATOM 2487 N SER 161 -9.968 -4.627 -5.301 1.00 0.00 N +ATOM 2488 H SER 161 -10.854 -4.607 -4.815 1.00 0.00 H +ATOM 2489 CA SER 161 -9.445 -3.390 -5.853 1.00 0.00 C +ATOM 2490 HA SER 161 -8.990 -3.629 -6.815 1.00 0.00 H +ATOM 2491 CB SER 161 -10.592 -2.421 -6.158 1.00 0.00 C +ATOM 2492 HB2 SER 161 -10.196 -1.513 -6.615 1.00 0.00 H +ATOM 2493 HB3 SER 161 -11.275 -2.892 -6.866 1.00 0.00 H +ATOM 2494 OG SER 161 -11.317 -2.077 -4.990 1.00 0.00 O +ATOM 2495 HG SER 161 -11.620 -2.877 -4.550 1.00 0.00 H +ATOM 2496 C SER 161 -8.371 -2.689 -5.037 1.00 0.00 C +ATOM 2497 O SER 161 -7.792 -1.707 -5.495 1.00 0.00 O +ATOM 2498 N ILE 162 -8.108 -3.178 -3.831 1.00 0.00 N +ATOM 2499 H ILE 162 -8.617 -3.982 -3.487 1.00 0.00 H +ATOM 2500 CA ILE 162 -7.091 -2.566 -2.974 1.00 0.00 C +ATOM 2501 HA ILE 162 -6.476 -1.883 -3.552 1.00 0.00 H +ATOM 2502 CB ILE 162 -7.729 -1.783 -1.792 1.00 0.00 C +ATOM 2503 HB ILE 162 -6.926 -1.387 -1.168 1.00 0.00 H +ATOM 2504 CG2 ILE 162 -8.524 -0.602 -2.315 1.00 0.00 C +ATOM 2505 HG21 ILE 162 -8.846 0.030 -1.488 1.00 0.00 H +ATOM 2506 HG22 ILE 162 -7.900 -0.004 -2.979 1.00 0.00 H +ATOM 2507 HG23 ILE 162 -9.402 -0.935 -2.870 1.00 0.00 H +ATOM 2508 CG1 ILE 162 -8.629 -2.703 -0.958 1.00 0.00 C +ATOM 2509 HG12 ILE 162 -9.624 -2.742 -1.405 1.00 0.00 H +ATOM 2510 HG13 ILE 162 -8.257 -3.726 -0.940 1.00 0.00 H +ATOM 2511 CD1 ILE 162 -8.763 -2.264 0.474 1.00 0.00 C +ATOM 2512 HD11 ILE 162 -8.978 -1.200 0.511 1.00 0.00 H +ATOM 2513 HD12 ILE 162 -9.561 -2.824 0.961 1.00 0.00 H +ATOM 2514 HD13 ILE 162 -7.827 -2.449 1.001 1.00 0.00 H +ATOM 2515 C ILE 162 -6.160 -3.648 -2.433 1.00 0.00 C +ATOM 2516 O ILE 162 -5.740 -3.617 -1.274 1.00 0.00 O +ATOM 2517 N LYS 163 -5.804 -4.580 -3.306 1.00 0.00 N +ATOM 2518 H LYS 163 -6.197 -4.563 -4.237 1.00 0.00 H +ATOM 2519 CA LYS 163 -4.957 -5.703 -2.940 1.00 0.00 C +ATOM 2520 HA LYS 163 -5.478 -6.251 -2.157 1.00 0.00 H +ATOM 2521 CB LYS 163 -4.821 -6.651 -4.133 1.00 0.00 C +ATOM 2522 HB2 LYS 163 -5.823 -6.946 -4.451 1.00 0.00 H +ATOM 2523 HB3 LYS 163 -4.355 -6.106 -4.956 1.00 0.00 H +ATOM 2524 CG LYS 163 -4.012 -7.908 -3.863 1.00 0.00 C +ATOM 2525 HG2 LYS 163 -2.994 -7.651 -3.572 1.00 0.00 H +ATOM 2526 HG3 LYS 163 -4.483 -8.471 -3.056 1.00 0.00 H +ATOM 2527 CD LYS 163 -3.940 -8.763 -5.118 1.00 0.00 C +ATOM 2528 HD2 LYS 163 -4.946 -9.011 -5.461 1.00 0.00 H +ATOM 2529 HD3 LYS 163 -3.441 -8.191 -5.902 1.00 0.00 H +ATOM 2530 CE LYS 163 -3.150 -10.050 -4.896 1.00 0.00 C +ATOM 2531 HE2 LYS 163 -2.923 -10.501 -5.863 1.00 0.00 H +ATOM 2532 HE3 LYS 163 -2.208 -9.808 -4.400 1.00 0.00 H +ATOM 2533 NZ LYS 163 -3.905 -11.033 -4.070 1.00 0.00 N +ATOM 2534 HZ1 LYS 163 -4.730 -11.343 -4.561 1.00 0.00 H +ATOM 2535 HZ2 LYS 163 -3.310 -11.828 -3.872 1.00 0.00 H +ATOM 2536 HZ3 LYS 163 -4.173 -10.615 -3.188 1.00 0.00 H +ATOM 2537 C LYS 163 -3.578 -5.362 -2.391 1.00 0.00 C +ATOM 2538 O LYS 163 -3.083 -6.052 -1.499 1.00 0.00 O +ATOM 2539 N THR 164 -2.963 -4.301 -2.906 1.00 0.00 N +ATOM 2540 H THR 164 -3.404 -3.758 -3.633 1.00 0.00 H +ATOM 2541 CA THR 164 -1.618 -3.932 -2.481 1.00 0.00 C +ATOM 2542 HA THR 164 -1.232 -4.676 -1.784 1.00 0.00 H +ATOM 2543 CB THR 164 -0.632 -3.919 -3.673 1.00 0.00 C +ATOM 2544 HB THR 164 0.314 -3.479 -3.365 1.00 0.00 H +ATOM 2545 CG2 THR 164 -0.365 -5.330 -4.159 1.00 0.00 C +ATOM 2546 HG21 THR 164 0.294 -5.305 -5.023 1.00 0.00 H +ATOM 2547 HG22 THR 164 0.125 -5.904 -3.372 1.00 0.00 H +ATOM 2548 HG23 THR 164 -1.294 -5.825 -4.442 1.00 0.00 H +ATOM 2549 OG1 THR 164 -1.182 -3.137 -4.742 1.00 0.00 O +ATOM 2550 HG1 THR 164 -0.531 -3.113 -5.448 1.00 0.00 H +ATOM 2551 C THR 164 -1.518 -2.609 -1.758 1.00 0.00 C +ATOM 2552 O THR 164 -2.402 -1.754 -1.862 1.00 0.00 O +ATOM 2553 N LYS 165 -0.409 -2.450 -1.045 1.00 0.00 N +ATOM 2554 H LYS 165 0.267 -3.202 -1.013 1.00 0.00 H +ATOM 2555 CA LYS 165 -0.125 -1.257 -0.264 1.00 0.00 C +ATOM 2556 HA LYS 165 -0.860 -1.202 0.541 1.00 0.00 H +ATOM 2557 CB LYS 165 1.264 -1.380 0.370 1.00 0.00 C +ATOM 2558 HB2 LYS 165 1.252 -2.262 1.005 1.00 0.00 H +ATOM 2559 HB3 LYS 165 2.003 -1.532 -0.416 1.00 0.00 H +ATOM 2560 CG LYS 165 1.688 -0.190 1.203 1.00 0.00 C +ATOM 2561 HG2 LYS 165 1.745 0.698 0.572 1.00 0.00 H +ATOM 2562 HG3 LYS 165 0.937 -0.024 1.973 1.00 0.00 H +ATOM 2563 CD LYS 165 3.050 -0.426 1.819 1.00 0.00 C +ATOM 2564 HD2 LYS 165 3.010 -1.295 2.478 1.00 0.00 H +ATOM 2565 HD3 LYS 165 3.781 -0.620 1.032 1.00 0.00 H +ATOM 2566 CE LYS 165 3.499 0.786 2.615 1.00 0.00 C +ATOM 2567 HE2 LYS 165 4.453 0.557 3.093 1.00 0.00 H +ATOM 2568 HE3 LYS 165 3.647 1.622 1.930 1.00 0.00 H +ATOM 2569 NZ LYS 165 2.500 1.174 3.659 1.00 0.00 N +ATOM 2570 HZ1 LYS 165 2.834 1.966 4.188 1.00 0.00 H +ATOM 2571 HZ2 LYS 165 1.620 1.419 3.227 1.00 0.00 H +ATOM 2572 HZ3 LYS 165 2.337 0.401 4.288 1.00 0.00 H +ATOM 2573 C LYS 165 -0.210 0.011 -1.093 1.00 0.00 C +ATOM 2574 O LYS 165 0.416 0.115 -2.149 1.00 0.00 O +ATOM 2575 N GLY 166 -1.007 0.961 -0.618 1.00 0.00 N +ATOM 2576 H GLY 166 -1.519 0.810 0.237 1.00 0.00 H +ATOM 2577 CA GLY 166 -1.154 2.227 -1.306 1.00 0.00 C +ATOM 2578 HA2 GLY 166 -1.131 3.013 -0.551 1.00 0.00 H +ATOM 2579 HA3 GLY 166 -0.311 2.399 -1.976 1.00 0.00 H +ATOM 2580 C GLY 166 -2.430 2.391 -2.101 1.00 0.00 C +ATOM 2581 O GLY 166 -2.855 3.522 -2.353 1.00 0.00 O +ATOM 2582 N LYS 167 -3.044 1.287 -2.510 1.00 0.00 N +ATOM 2583 H LYS 167 -2.669 0.377 -2.275 1.00 0.00 H +ATOM 2584 CA LYS 167 -4.270 1.362 -3.291 1.00 0.00 C +ATOM 2585 HA LYS 167 -4.126 2.097 -4.085 1.00 0.00 H +ATOM 2586 CB LYS 167 -4.575 0.017 -3.950 1.00 0.00 C +ATOM 2587 HB2 LYS 167 -4.625 -0.757 -3.183 1.00 0.00 H +ATOM 2588 HB3 LYS 167 -5.555 0.098 -4.423 1.00 0.00 H +ATOM 2589 CG LYS 167 -3.567 -0.389 -5.002 1.00 0.00 C +ATOM 2590 HG2 LYS 167 -3.336 0.492 -5.601 1.00 0.00 H +ATOM 2591 HG3 LYS 167 -2.650 -0.733 -4.523 1.00 0.00 H +ATOM 2592 CD LYS 167 -4.121 -1.479 -5.904 1.00 0.00 C +ATOM 2593 HD2 LYS 167 -4.279 -2.386 -5.319 1.00 0.00 H +ATOM 2594 HD3 LYS 167 -5.079 -1.163 -6.320 1.00 0.00 H +ATOM 2595 CE LYS 167 -3.171 -1.791 -7.061 1.00 0.00 C +ATOM 2596 HE2 LYS 167 -2.230 -2.164 -6.658 1.00 0.00 H +ATOM 2597 HE3 LYS 167 -3.615 -2.575 -7.676 1.00 0.00 H +ATOM 2598 NZ LYS 167 -2.888 -0.603 -7.917 1.00 0.00 N +ATOM 2599 HZ1 LYS 167 -3.745 -0.239 -8.308 1.00 0.00 H +ATOM 2600 HZ2 LYS 167 -2.436 0.113 -7.366 1.00 0.00 H +ATOM 2601 HZ3 LYS 167 -2.260 -0.865 -8.669 1.00 0.00 H +ATOM 2602 C LYS 167 -5.462 1.809 -2.454 1.00 0.00 C +ATOM 2603 O LYS 167 -5.569 1.471 -1.271 1.00 0.00 O +ATOM 2604 N SER 168 -6.352 2.576 -3.074 1.00 0.00 N +ATOM 2605 H SER 168 -6.229 2.800 -4.050 1.00 0.00 H +ATOM 2606 CA SER 168 -7.552 3.065 -2.413 1.00 0.00 C +ATOM 2607 HA SER 168 -7.781 2.418 -1.573 1.00 0.00 H +ATOM 2608 CB SER 168 -7.360 4.501 -1.899 1.00 0.00 C +ATOM 2609 HB2 SER 168 -8.237 4.773 -1.319 1.00 0.00 H +ATOM 2610 HB3 SER 168 -6.489 4.528 -1.246 1.00 0.00 H +ATOM 2611 OG SER 168 -7.162 5.433 -2.949 1.00 0.00 O +ATOM 2612 HG SER 168 -6.429 5.137 -3.493 1.00 0.00 H +ATOM 2613 C SER 168 -8.717 2.994 -3.394 1.00 0.00 C +ATOM 2614 O SER 168 -8.513 2.857 -4.604 1.00 0.00 O +ATOM 2615 N ALA 169 -9.934 3.065 -2.874 1.00 0.00 N +ATOM 2616 H ALA 169 -10.059 3.164 -1.877 1.00 0.00 H +ATOM 2617 CA ALA 169 -11.121 3.001 -3.707 1.00 0.00 C +ATOM 2618 HA ALA 169 -10.917 3.453 -4.679 1.00 0.00 H +ATOM 2619 CB ALA 169 -11.536 1.548 -3.919 1.00 0.00 C +ATOM 2620 HB1 ALA 169 -12.439 1.509 -4.529 1.00 0.00 H +ATOM 2621 HB2 ALA 169 -10.742 1.010 -4.437 1.00 0.00 H +ATOM 2622 HB3 ALA 169 -11.730 1.057 -2.968 1.00 0.00 H +ATOM 2623 C ALA 169 -12.251 3.773 -3.048 1.00 0.00 C +ATOM 2624 O ALA 169 -12.325 3.855 -1.821 1.00 0.00 O +ATOM 2625 N ASP 170 -13.097 4.385 -3.867 1.00 0.00 N +ATOM 2626 H ASP 170 -12.990 4.311 -4.868 1.00 0.00 H +ATOM 2627 CA ASP 170 -14.232 5.121 -3.346 1.00 0.00 C +ATOM 2628 HA ASP 170 -13.897 5.840 -2.596 1.00 0.00 H +ATOM 2629 CB ASP 170 -14.968 5.860 -4.469 1.00 0.00 C +ATOM 2630 HB2 ASP 170 -15.251 5.148 -5.247 1.00 0.00 H +ATOM 2631 HB3 ASP 170 -15.880 6.298 -4.060 1.00 0.00 H +ATOM 2632 CG ASP 170 -14.129 6.982 -5.080 1.00 0.00 C +ATOM 2633 OD1 ASP 170 -13.422 7.694 -4.330 1.00 0.00 O +ATOM 2634 OD2 ASP 170 -14.177 7.159 -6.316 1.00 0.00 O +ATOM 2635 C ASP 170 -15.120 4.068 -2.692 1.00 0.00 C +ATOM 2636 O ASP 170 -15.316 2.980 -3.240 1.00 0.00 O +ATOM 2637 N PHE 171 -15.615 4.381 -1.501 1.00 0.00 N +ATOM 2638 H PHE 171 -15.411 5.284 -1.096 1.00 0.00 H +ATOM 2639 CA PHE 171 -16.446 3.456 -0.749 1.00 0.00 C +ATOM 2640 HA PHE 171 -16.958 2.770 -1.424 1.00 0.00 H +ATOM 2641 CB PHE 171 -15.555 2.684 0.229 1.00 0.00 C +ATOM 2642 HB2 PHE 171 -14.649 2.393 -0.304 1.00 0.00 H +ATOM 2643 HB3 PHE 171 -15.225 3.315 1.055 1.00 0.00 H +ATOM 2644 CG PHE 171 -16.161 1.414 0.731 1.00 0.00 C +ATOM 2645 CD1 PHE 171 -16.529 0.409 -0.154 1.00 0.00 C +ATOM 2646 HD1 PHE 171 -16.376 0.541 -1.216 1.00 0.00 H +ATOM 2647 CE1 PHE 171 -17.106 -0.767 0.305 1.00 0.00 C +ATOM 2648 HE1 PHE 171 -17.377 -1.544 -0.394 1.00 0.00 H +ATOM 2649 CZ PHE 171 -17.318 -0.949 1.664 1.00 0.00 C +ATOM 2650 HZ PHE 171 -17.777 -1.857 2.024 1.00 0.00 H +ATOM 2651 CE2 PHE 171 -16.951 0.050 2.557 1.00 0.00 C +ATOM 2652 HE2 PHE 171 -17.132 -0.076 3.614 1.00 0.00 H +ATOM 2653 CD2 PHE 171 -16.376 1.222 2.089 1.00 0.00 C +ATOM 2654 HD2 PHE 171 -16.102 1.995 2.788 1.00 0.00 H +ATOM 2655 C PHE 171 -17.478 4.290 0.003 1.00 0.00 C +ATOM 2656 O PHE 171 -17.322 4.569 1.189 1.00 0.00 O +ATOM 2657 N THR 172 -18.498 4.736 -0.717 1.00 0.00 N +ATOM 2658 H THR 172 -18.562 4.505 -1.698 1.00 0.00 H +ATOM 2659 CA THR 172 -19.544 5.563 -0.143 1.00 0.00 C +ATOM 2660 HA THR 172 -19.168 6.058 0.743 1.00 0.00 H +ATOM 2661 CB THR 172 -20.002 6.664 -1.128 1.00 0.00 C +ATOM 2662 HB THR 172 -20.767 7.280 -0.654 1.00 0.00 H +ATOM 2663 CG2 THR 172 -18.836 7.565 -1.509 1.00 0.00 C +ATOM 2664 HG21 THR 172 -19.201 8.389 -2.122 1.00 0.00 H +ATOM 2665 HG22 THR 172 -18.375 7.975 -0.610 1.00 0.00 H +ATOM 2666 HG23 THR 172 -18.086 7.011 -2.076 1.00 0.00 H +ATOM 2667 OG1 THR 172 -20.556 6.062 -2.307 1.00 0.00 O +ATOM 2668 HG1 THR 172 -21.498 5.925 -2.168 1.00 0.00 H +ATOM 2669 C THR 172 -20.770 4.761 0.255 1.00 0.00 C +ATOM 2670 O THR 172 -20.928 3.599 -0.124 1.00 0.00 O +ATOM 2671 N ASN 173 -21.605 5.386 1.075 1.00 0.00 N +ATOM 2672 H ASN 173 -21.386 6.326 1.374 1.00 0.00 H +ATOM 2673 CA ASN 173 -22.858 4.802 1.529 1.00 0.00 C +ATOM 2674 HA ASN 173 -23.289 5.518 2.229 1.00 0.00 H +ATOM 2675 CB ASN 173 -23.829 4.673 0.349 1.00 0.00 C +ATOM 2676 HB2 ASN 173 -23.475 3.919 -0.354 1.00 0.00 H +ATOM 2677 HB3 ASN 173 -24.803 4.349 0.718 1.00 0.00 H +ATOM 2678 CG ASN 173 -24.028 5.988 -0.389 1.00 0.00 C +ATOM 2679 OD1 ASN 173 -23.476 6.195 -1.466 1.00 0.00 O +ATOM 2680 ND2 ASN 173 -24.785 6.893 0.204 1.00 0.00 N +ATOM 2681 HD21 ASN 173 -25.215 6.689 1.093 1.00 0.00 H +ATOM 2682 HD22 ASN 173 -24.938 7.781 -0.249 1.00 0.00 H +ATOM 2683 C ASN 173 -22.759 3.482 2.294 1.00 0.00 C +ATOM 2684 O ASN 173 -23.650 2.639 2.196 1.00 0.00 O +ATOM 2685 N PHE 174 -21.664 3.278 3.020 1.00 0.00 N +ATOM 2686 H PHE 174 -20.943 3.982 3.078 1.00 0.00 H +ATOM 2687 CA PHE 174 -21.541 2.070 3.827 1.00 0.00 C +ATOM 2688 HA PHE 174 -22.132 1.259 3.399 1.00 0.00 H +ATOM 2689 CB PHE 174 -20.101 1.572 3.951 1.00 0.00 C +ATOM 2690 HB2 PHE 174 -19.723 1.337 2.955 1.00 0.00 H +ATOM 2691 HB3 PHE 174 -19.477 2.365 4.363 1.00 0.00 H +ATOM 2692 CG PHE 174 -19.977 0.353 4.821 1.00 0.00 C +ATOM 2693 CD1 PHE 174 -20.329 -0.902 4.334 1.00 0.00 C +ATOM 2694 HD1 PHE 174 -20.659 -1.007 3.311 1.00 0.00 H +ATOM 2695 CE1 PHE 174 -20.281 -2.027 5.155 1.00 0.00 C +ATOM 2696 HE1 PHE 174 -20.545 -2.994 4.756 1.00 0.00 H +ATOM 2697 CZ PHE 174 -19.878 -1.899 6.478 1.00 0.00 C +ATOM 2698 HZ PHE 174 -19.842 -2.767 7.117 1.00 0.00 H +ATOM 2699 CE2 PHE 174 -19.526 -0.658 6.969 1.00 0.00 C +ATOM 2700 HE2 PHE 174 -19.224 -0.558 8.000 1.00 0.00 H +ATOM 2701 CD2 PHE 174 -19.574 0.461 6.146 1.00 0.00 C +ATOM 2702 HD2 PHE 174 -19.312 1.428 6.551 1.00 0.00 H +ATOM 2703 C PHE 174 -22.080 2.416 5.221 1.00 0.00 C +ATOM 2704 O PHE 174 -21.726 3.449 5.800 1.00 0.00 O +ATOM 2705 N ASP 175 -22.911 1.533 5.759 1.00 0.00 N +ATOM 2706 H ASP 175 -23.148 0.691 5.257 1.00 0.00 H +ATOM 2707 CA ASP 175 -23.519 1.743 7.066 1.00 0.00 C +ATOM 2708 HA ASP 175 -23.422 2.789 7.345 1.00 0.00 H +ATOM 2709 CB ASP 175 -25.020 1.482 6.959 1.00 0.00 C +ATOM 2710 HB2 ASP 175 -25.404 2.032 6.097 1.00 0.00 H +ATOM 2711 HB3 ASP 175 -25.209 0.421 6.787 1.00 0.00 H +ATOM 2712 CG ASP 175 -25.791 1.939 8.178 1.00 0.00 C +ATOM 2713 OD1 ASP 175 -25.190 2.230 9.238 1.00 0.00 O +ATOM 2714 OD2 ASP 175 -27.027 2.007 8.055 1.00 0.00 O +ATOM 2715 C ASP 175 -22.872 0.814 8.094 1.00 0.00 C +ATOM 2716 O ASP 175 -23.124 -0.391 8.113 1.00 0.00 O +ATOM 2717 N PRO 176 -22.052 1.374 8.990 1.00 0.00 N +ATOM 2718 CD PRO 176 -21.701 2.801 9.113 1.00 0.00 C +ATOM 2719 HD2 PRO 176 -22.573 3.453 9.066 1.00 0.00 H +ATOM 2720 HD3 PRO 176 -20.961 3.068 8.359 1.00 0.00 H +ATOM 2721 CG PRO 176 -21.099 2.878 10.498 1.00 0.00 C +ATOM 2722 HG2 PRO 176 -21.892 2.948 11.241 1.00 0.00 H +ATOM 2723 HG3 PRO 176 -20.411 3.719 10.591 1.00 0.00 H +ATOM 2724 CB PRO 176 -20.387 1.555 10.632 1.00 0.00 C +ATOM 2725 HB2 PRO 176 -20.167 1.320 11.674 1.00 0.00 H +ATOM 2726 HB3 PRO 176 -19.466 1.571 10.046 1.00 0.00 H +ATOM 2727 CA PRO 176 -21.378 0.565 10.013 1.00 0.00 C +ATOM 2728 HA PRO 176 -20.815 -0.232 9.529 1.00 0.00 H +ATOM 2729 C PRO 176 -22.312 -0.094 11.045 1.00 0.00 C +ATOM 2730 O PRO 176 -21.908 -1.008 11.769 1.00 0.00 O +ATOM 2731 N ARG 177 -23.570 0.332 11.086 1.00 0.00 N +ATOM 2732 H ARG 177 -23.886 1.070 10.468 1.00 0.00 H +ATOM 2733 CA ARG 177 -24.516 -0.266 12.019 1.00 0.00 C +ATOM 2734 HA ARG 177 -24.117 -0.169 13.030 1.00 0.00 H +ATOM 2735 CB ARG 177 -25.867 0.456 11.969 1.00 0.00 C +ATOM 2736 HB2 ARG 177 -26.218 0.485 10.937 1.00 0.00 H +ATOM 2737 HB3 ARG 177 -26.588 -0.120 12.552 1.00 0.00 H +ATOM 2738 CG ARG 177 -25.801 1.859 12.555 1.00 0.00 C +ATOM 2739 HG2 ARG 177 -25.487 1.790 13.597 1.00 0.00 H +ATOM 2740 HG3 ARG 177 -25.070 2.446 11.999 1.00 0.00 H +ATOM 2741 CD ARG 177 -27.133 2.555 12.494 1.00 0.00 C +ATOM 2742 HD2 ARG 177 -27.881 1.938 12.994 1.00 0.00 H +ATOM 2743 HD3 ARG 177 -27.052 3.506 13.022 1.00 0.00 H +ATOM 2744 NE ARG 177 -27.543 2.817 11.123 1.00 0.00 N +ATOM 2745 HE ARG 177 -26.874 2.621 10.388 1.00 0.00 H +ATOM 2746 CZ ARG 177 -28.727 3.307 10.782 1.00 0.00 C +ATOM 2747 NH1 ARG 177 -29.631 3.591 11.711 1.00 0.00 N +ATOM 2748 HH11 ARG 177 -29.416 3.431 12.683 1.00 0.00 H +ATOM 2749 HH12 ARG 177 -30.512 4.001 11.443 1.00 0.00 H +ATOM 2750 NH2 ARG 177 -29.004 3.532 9.510 1.00 0.00 N +ATOM 2751 HH21 ARG 177 -29.897 3.909 9.237 1.00 0.00 H +ATOM 2752 HH22 ARG 177 -28.316 3.288 8.807 1.00 0.00 H +ATOM 2753 C ARG 177 -24.678 -1.756 11.735 1.00 0.00 C +ATOM 2754 O ARG 177 -24.984 -2.542 12.633 1.00 0.00 O +ATOM 2755 N GLY 178 -24.392 -2.153 10.499 1.00 0.00 N +ATOM 2756 H GLY 178 -24.117 -1.480 9.796 1.00 0.00 H +ATOM 2757 CA GLY 178 -24.507 -3.552 10.132 1.00 0.00 C +ATOM 2758 HA2 GLY 178 -25.478 -3.929 10.457 1.00 0.00 H +ATOM 2759 HA3 GLY 178 -24.463 -3.617 9.045 1.00 0.00 H +ATOM 2760 C GLY 178 -23.422 -4.445 10.702 1.00 0.00 C +ATOM 2761 O GLY 178 -23.465 -5.661 10.521 1.00 0.00 O +ATOM 2762 N LEU 179 -22.446 -3.855 11.385 1.00 0.00 N +ATOM 2763 H LEU 179 -22.448 -2.853 11.511 1.00 0.00 H +ATOM 2764 CA LEU 179 -21.350 -4.628 11.970 1.00 0.00 C +ATOM 2765 HA LEU 179 -21.327 -5.633 11.549 1.00 0.00 H +ATOM 2766 CB LEU 179 -20.002 -3.963 11.663 1.00 0.00 C +ATOM 2767 HB2 LEU 179 -19.973 -3.025 12.222 1.00 0.00 H +ATOM 2768 HB3 LEU 179 -19.205 -4.593 12.061 1.00 0.00 H +ATOM 2769 CG LEU 179 -19.679 -3.644 10.197 1.00 0.00 C +ATOM 2770 HG LEU 179 -20.501 -3.078 9.756 1.00 0.00 H +ATOM 2771 CD1 LEU 179 -18.444 -2.777 10.130 1.00 0.00 C +ATOM 2772 HD11 LEU 179 -17.600 -3.275 10.606 1.00 0.00 H +ATOM 2773 HD12 LEU 179 -18.184 -2.573 9.092 1.00 0.00 H +ATOM 2774 HD13 LEU 179 -18.622 -1.826 10.632 1.00 0.00 H +ATOM 2775 CD2 LEU 179 -19.493 -4.917 9.405 1.00 0.00 C +ATOM 2776 HD21 LEU 179 -20.420 -5.491 9.393 1.00 0.00 H +ATOM 2777 HD22 LEU 179 -19.224 -4.681 8.376 1.00 0.00 H +ATOM 2778 HD23 LEU 179 -18.703 -5.524 9.847 1.00 0.00 H +ATOM 2779 C LEU 179 -21.490 -4.771 13.481 1.00 0.00 C +ATOM 2780 O LEU 179 -20.661 -5.423 14.125 1.00 0.00 O +ATOM 2781 N LEU 180 -22.528 -4.162 14.048 1.00 0.00 N +ATOM 2782 H LEU 180 -23.190 -3.647 13.485 1.00 0.00 H +ATOM 2783 CA LEU 180 -22.734 -4.213 15.493 1.00 0.00 C +ATOM 2784 HA LEU 180 -21.748 -4.196 15.953 1.00 0.00 H +ATOM 2785 CB LEU 180 -23.479 -2.965 15.982 1.00 0.00 C +ATOM 2786 HB2 LEU 180 -24.473 -2.967 15.531 1.00 0.00 H +ATOM 2787 HB3 LEU 180 -23.618 -3.064 17.061 1.00 0.00 H +ATOM 2788 CG LEU 180 -22.832 -1.610 15.710 1.00 0.00 C +ATOM 2789 HG LEU 180 -22.809 -1.430 14.635 1.00 0.00 H +ATOM 2790 CD1 LEU 180 -23.663 -0.524 16.362 1.00 0.00 C +ATOM 2791 HD11 LEU 180 -23.249 0.451 16.107 1.00 0.00 H +ATOM 2792 HD12 LEU 180 -24.690 -0.570 15.999 1.00 0.00 H +ATOM 2793 HD13 LEU 180 -23.659 -0.645 17.446 1.00 0.00 H +ATOM 2794 CD2 LEU 180 -21.407 -1.587 16.240 1.00 0.00 C +ATOM 2795 HD21 LEU 180 -21.003 -0.578 16.158 1.00 0.00 H +ATOM 2796 HD22 LEU 180 -21.384 -1.892 17.287 1.00 0.00 H +ATOM 2797 HD23 LEU 180 -20.772 -2.247 15.650 1.00 0.00 H +ATOM 2798 C LEU 180 -23.462 -5.459 15.992 1.00 0.00 C +ATOM 2799 O LEU 180 -24.342 -6.002 15.317 1.00 0.00 O +ATOM 2800 N PRO 181 -23.055 -5.969 17.163 1.00 0.00 N +ATOM 2801 CD PRO 181 -21.921 -5.578 18.011 1.00 0.00 C +ATOM 2802 HD2 PRO 181 -21.930 -4.512 18.241 1.00 0.00 H +ATOM 2803 HD3 PRO 181 -20.984 -5.876 17.539 1.00 0.00 H +ATOM 2804 CG PRO 181 -22.164 -6.394 19.256 1.00 0.00 C +ATOM 2805 HG2 PRO 181 -22.887 -5.884 19.889 1.00 0.00 H +ATOM 2806 HG3 PRO 181 -21.239 -6.571 19.804 1.00 0.00 H +ATOM 2807 CB PRO 181 -22.729 -7.652 18.736 1.00 0.00 C +ATOM 2808 HB2 PRO 181 -23.210 -8.222 19.527 1.00 0.00 H +ATOM 2809 HB3 PRO 181 -21.948 -8.249 18.264 1.00 0.00 H +ATOM 2810 CA PRO 181 -23.722 -7.152 17.698 1.00 0.00 C +ATOM 2811 HA PRO 181 -23.905 -7.915 16.941 1.00 0.00 H +ATOM 2812 C PRO 181 -25.026 -6.689 18.339 1.00 0.00 C +ATOM 2813 O PRO 181 -25.301 -5.493 18.418 1.00 0.00 O +ATOM 2814 N GLU 182 -25.823 -7.642 18.802 1.00 0.00 N +ATOM 2815 H GLU 182 -25.535 -8.612 18.765 1.00 0.00 H +ATOM 2816 CA GLU 182 -27.101 -7.332 19.430 1.00 0.00 C +ATOM 2817 HA GLU 182 -27.676 -6.702 18.750 1.00 0.00 H +ATOM 2818 CB GLU 182 -27.883 -8.621 19.647 1.00 0.00 C +ATOM 2819 HB2 GLU 182 -28.039 -9.109 18.683 1.00 0.00 H +ATOM 2820 HB3 GLU 182 -27.284 -9.286 20.270 1.00 0.00 H +ATOM 2821 CG GLU 182 -29.212 -8.422 20.316 1.00 0.00 C +ATOM 2822 HG2 GLU 182 -29.118 -7.764 21.179 1.00 0.00 H +ATOM 2823 HG3 GLU 182 -29.900 -7.953 19.610 1.00 0.00 H +ATOM 2824 CD GLU 182 -29.806 -9.726 20.808 1.00 0.00 C +ATOM 2825 OE1 GLU 182 -29.874 -10.683 19.998 1.00 0.00 O +ATOM 2826 OE2 GLU 182 -30.203 -9.787 21.999 1.00 0.00 O +ATOM 2827 C GLU 182 -26.940 -6.573 20.754 1.00 0.00 C +ATOM 2828 O GLU 182 -27.607 -5.560 20.984 1.00 0.00 O +ATOM 2829 N SER 183 -26.031 -7.040 21.604 1.00 0.00 N +ATOM 2830 H SER 183 -25.518 -7.884 21.386 1.00 0.00 H +ATOM 2831 CA SER 183 -25.814 -6.407 22.897 1.00 0.00 C +ATOM 2832 HA SER 183 -26.718 -5.868 23.182 1.00 0.00 H +ATOM 2833 CB SER 183 -25.591 -7.463 23.985 1.00 0.00 C +ATOM 2834 HB2 SER 183 -26.473 -8.097 24.074 1.00 0.00 H +ATOM 2835 HB3 SER 183 -24.734 -8.078 23.711 1.00 0.00 H +ATOM 2836 OG SER 183 -25.310 -6.851 25.232 1.00 0.00 O +ATOM 2837 HG SER 183 -26.112 -6.846 25.762 1.00 0.00 H +ATOM 2838 C SER 183 -24.658 -5.420 22.907 1.00 0.00 C +ATOM 2839 O SER 183 -23.630 -5.633 22.262 1.00 0.00 O +ATOM 2840 N LEU 184 -24.830 -4.352 23.677 1.00 0.00 N +ATOM 2841 H LEU 184 -25.688 -4.242 24.196 1.00 0.00 H +ATOM 2842 CA LEU 184 -23.806 -3.336 23.811 1.00 0.00 C +ATOM 2843 HA LEU 184 -23.032 -3.488 23.060 1.00 0.00 H +ATOM 2844 CB LEU 184 -24.390 -1.930 23.620 1.00 0.00 C +ATOM 2845 HB2 LEU 184 -25.213 -1.796 24.324 1.00 0.00 H +ATOM 2846 HB3 LEU 184 -23.623 -1.201 23.879 1.00 0.00 H +ATOM 2847 CG LEU 184 -24.875 -1.547 22.212 1.00 0.00 C +ATOM 2848 HG LEU 184 -25.771 -2.123 21.978 1.00 0.00 H +ATOM 2849 CD1 LEU 184 -25.230 -0.065 22.179 1.00 0.00 C +ATOM 2850 HD11 LEU 184 -25.634 0.193 21.200 1.00 0.00 H +ATOM 2851 HD12 LEU 184 -25.984 0.152 22.937 1.00 0.00 H +ATOM 2852 HD13 LEU 184 -24.345 0.542 22.369 1.00 0.00 H +ATOM 2853 CD2 LEU 184 -23.812 -1.863 21.166 1.00 0.00 C +ATOM 2854 HD21 LEU 184 -24.122 -1.475 20.196 1.00 0.00 H +ATOM 2855 HD22 LEU 184 -22.858 -1.412 21.439 1.00 0.00 H +ATOM 2856 HD23 LEU 184 -23.690 -2.941 21.058 1.00 0.00 H +ATOM 2857 C LEU 184 -23.076 -3.438 25.150 1.00 0.00 C +ATOM 2858 O LEU 184 -22.463 -2.462 25.587 1.00 0.00 O +ATOM 2859 N ASP 185 -23.165 -4.596 25.810 1.00 0.00 N +ATOM 2860 H ASP 185 -23.697 -5.360 25.418 1.00 0.00 H +ATOM 2861 CA ASP 185 -22.463 -4.815 27.081 1.00 0.00 C +ATOM 2862 HA ASP 185 -22.708 -4.019 27.786 1.00 0.00 H +ATOM 2863 CB ASP 185 -22.808 -6.183 27.681 1.00 0.00 C +ATOM 2864 HB2 ASP 185 -22.836 -6.906 26.867 1.00 0.00 H +ATOM 2865 HB3 ASP 185 -22.035 -6.479 28.388 1.00 0.00 H +ATOM 2866 CG ASP 185 -24.154 -6.193 28.400 1.00 0.00 C +ATOM 2867 OD1 ASP 185 -24.687 -5.110 28.723 1.00 0.00 O +ATOM 2868 OD2 ASP 185 -24.670 -7.297 28.651 1.00 0.00 O +ATOM 2869 C ASP 185 -20.969 -4.753 26.766 1.00 0.00 C +ATOM 2870 O ASP 185 -20.522 -5.334 25.769 1.00 0.00 O +ATOM 2871 N TYR 186 -20.197 -4.122 27.647 1.00 0.00 N +ATOM 2872 H TYR 186 -20.605 -3.688 28.463 1.00 0.00 H +ATOM 2873 CA TYR 186 -18.772 -3.934 27.402 1.00 0.00 C +ATOM 2874 HA TYR 186 -18.421 -4.719 26.734 1.00 0.00 H +ATOM 2875 CB TYR 186 -18.584 -2.581 26.696 1.00 0.00 C +ATOM 2876 HB2 TYR 186 -17.548 -2.462 26.377 1.00 0.00 H +ATOM 2877 HB3 TYR 186 -19.197 -2.571 25.796 1.00 0.00 H +ATOM 2878 CG TYR 186 -18.986 -1.392 27.562 1.00 0.00 C +ATOM 2879 CD1 TYR 186 -18.060 -0.774 28.418 1.00 0.00 C +ATOM 2880 HD1 TYR 186 -17.042 -1.126 28.448 1.00 0.00 H +ATOM 2881 CE1 TYR 186 -18.432 0.287 29.248 1.00 0.00 C +ATOM 2882 HE1 TYR 186 -17.707 0.744 29.905 1.00 0.00 H +ATOM 2883 CZ TYR 186 -19.739 0.746 29.223 1.00 0.00 C +ATOM 2884 OH TYR 186 -20.105 1.794 30.034 1.00 0.00 O +ATOM 2885 HH TYR 186 -21.037 2.018 29.960 1.00 0.00 H +ATOM 2886 CE2 TYR 186 -20.678 0.157 28.382 1.00 0.00 C +ATOM 2887 HE2 TYR 186 -21.696 0.516 28.367 1.00 0.00 H +ATOM 2888 CD2 TYR 186 -20.297 -0.907 27.558 1.00 0.00 C +ATOM 2889 HD2 TYR 186 -21.029 -1.358 26.929 1.00 0.00 H +ATOM 2890 C TYR 186 -17.847 -3.940 28.618 1.00 0.00 C +ATOM 2891 O TYR 186 -18.290 -3.844 29.772 1.00 0.00 O +ATOM 2892 N TRP 187 -16.553 -3.992 28.309 1.00 0.00 N +ATOM 2893 H TRP 187 -16.296 -4.054 27.334 1.00 0.00 H +ATOM 2894 CA TRP 187 -15.463 -3.925 29.271 1.00 0.00 C +ATOM 2895 HA TRP 187 -15.834 -3.854 30.288 1.00 0.00 H +ATOM 2896 CB TRP 187 -14.488 -5.088 29.115 1.00 0.00 C +ATOM 2897 HB2 TRP 187 -14.195 -5.172 28.068 1.00 0.00 H +ATOM 2898 HB3 TRP 187 -13.587 -4.860 29.685 1.00 0.00 H +ATOM 2899 CG TRP 187 -14.989 -6.412 29.589 1.00 0.00 C +ATOM 2900 CD1 TRP 187 -15.205 -6.793 30.882 1.00 0.00 C +ATOM 2901 HD1 TRP 187 -15.074 -6.150 31.740 1.00 0.00 H +ATOM 2902 NE1 TRP 187 -15.583 -8.115 30.930 1.00 0.00 N +ATOM 2903 HE1 TRP 187 -15.791 -8.614 31.783 1.00 0.00 H +ATOM 2904 CE2 TRP 187 -15.629 -8.612 29.655 1.00 0.00 C +ATOM 2905 CZ2 TRP 187 -15.955 -9.891 29.198 1.00 0.00 C +ATOM 2906 HZ2 TRP 187 -16.258 -10.669 29.881 1.00 0.00 H +ATOM 2907 CH2 TRP 187 -15.906 -10.111 27.844 1.00 0.00 C +ATOM 2908 HH2 TRP 187 -16.150 -11.090 27.457 1.00 0.00 H +ATOM 2909 CZ3 TRP 187 -15.540 -9.092 26.949 1.00 0.00 C +ATOM 2910 HZ3 TRP 187 -15.497 -9.304 25.890 1.00 0.00 H +ATOM 2911 CE3 TRP 187 -15.217 -7.817 27.404 1.00 0.00 C +ATOM 2912 HE3 TRP 187 -14.940 -7.040 26.708 1.00 0.00 H +ATOM 2913 CD2 TRP 187 -15.260 -7.564 28.781 1.00 0.00 C +ATOM 2914 C TRP 187 -14.760 -2.655 28.828 1.00 0.00 C +ATOM 2915 O TRP 187 -14.797 -2.313 27.645 1.00 0.00 O +ATOM 2916 N THR 188 -14.112 -1.963 29.751 1.00 0.00 N +ATOM 2917 H THR 188 -14.129 -2.268 30.715 1.00 0.00 H +ATOM 2918 CA THR 188 -13.421 -0.724 29.428 1.00 0.00 C +ATOM 2919 HA THR 188 -13.088 -0.818 28.407 1.00 0.00 H +ATOM 2920 CB THR 188 -14.370 0.501 29.581 1.00 0.00 C +ATOM 2921 HB THR 188 -15.224 0.372 28.916 1.00 0.00 H +ATOM 2922 CG2 THR 188 -14.876 0.630 31.021 1.00 0.00 C +ATOM 2923 HG21 THR 188 -15.589 1.453 31.073 1.00 0.00 H +ATOM 2924 HG22 THR 188 -15.391 -0.278 31.333 1.00 0.00 H +ATOM 2925 HG23 THR 188 -14.057 0.845 31.706 1.00 0.00 H +ATOM 2926 OG1 THR 188 -13.687 1.708 29.216 1.00 0.00 O +ATOM 2927 HG1 THR 188 -13.426 1.638 28.292 1.00 0.00 H +ATOM 2928 C THR 188 -12.185 -0.534 30.303 1.00 0.00 C +ATOM 2929 O THR 188 -12.154 -0.939 31.471 1.00 0.00 O +ATOM 2930 N TYR 189 -11.156 0.061 29.725 1.00 0.00 N +ATOM 2931 H TYR 189 -11.227 0.381 28.768 1.00 0.00 H +ATOM 2932 CA TYR 189 -9.923 0.324 30.455 1.00 0.00 C +ATOM 2933 HA TYR 189 -10.187 0.720 31.436 1.00 0.00 H +ATOM 2934 CB TYR 189 -9.105 -0.973 30.642 1.00 0.00 C +ATOM 2935 HB2 TYR 189 -8.367 -0.810 31.427 1.00 0.00 H +ATOM 2936 HB3 TYR 189 -9.757 -1.771 30.992 1.00 0.00 H +ATOM 2937 CG TYR 189 -8.378 -1.446 29.395 1.00 0.00 C +ATOM 2938 CD1 TYR 189 -9.044 -2.185 28.405 1.00 0.00 C +ATOM 2939 HD1 TYR 189 -10.079 -2.460 28.548 1.00 0.00 H +ATOM 2940 CE1 TYR 189 -8.402 -2.544 27.222 1.00 0.00 C +ATOM 2941 HE1 TYR 189 -8.945 -3.093 26.470 1.00 0.00 H +ATOM 2942 CZ TYR 189 -7.078 -2.165 27.016 1.00 0.00 C +ATOM 2943 OH TYR 189 -6.456 -2.464 25.826 1.00 0.00 O +ATOM 2944 HH TYR 189 -5.582 -2.067 25.763 1.00 0.00 H +ATOM 2945 CE2 TYR 189 -6.392 -1.446 27.982 1.00 0.00 C +ATOM 2946 HE2 TYR 189 -5.371 -1.145 27.808 1.00 0.00 H +ATOM 2947 CD2 TYR 189 -7.042 -1.092 29.169 1.00 0.00 C +ATOM 2948 HD2 TYR 189 -6.504 -0.545 29.927 1.00 0.00 H +ATOM 2949 C TYR 189 -9.136 1.370 29.662 1.00 0.00 C +ATOM 2950 O TYR 189 -9.449 1.631 28.494 1.00 0.00 O +ATOM 2951 N PRO 190 -8.214 2.080 30.326 1.00 0.00 N +ATOM 2952 CD PRO 190 -8.093 2.169 31.796 1.00 0.00 C +ATOM 2953 HD2 PRO 190 -7.883 1.202 32.252 1.00 0.00 H +ATOM 2954 HD3 PRO 190 -8.997 2.612 32.217 1.00 0.00 H +ATOM 2955 CG PRO 190 -6.920 3.102 31.983 1.00 0.00 C +ATOM 2956 HG2 PRO 190 -5.985 2.544 31.972 1.00 0.00 H +ATOM 2957 HG3 PRO 190 -7.004 3.652 32.921 1.00 0.00 H +ATOM 2958 CB PRO 190 -7.000 4.033 30.796 1.00 0.00 C +ATOM 2959 HB2 PRO 190 -6.048 4.530 30.609 1.00 0.00 H +ATOM 2960 HB3 PRO 190 -7.788 4.770 30.959 1.00 0.00 H +ATOM 2961 CA PRO 190 -7.399 3.099 29.654 1.00 0.00 C +ATOM 2962 HA PRO 190 -7.983 3.656 28.920 1.00 0.00 H +ATOM 2963 C PRO 190 -6.188 2.448 28.990 1.00 0.00 C +ATOM 2964 O PRO 190 -5.419 1.743 29.645 1.00 0.00 O +ATOM 2965 N GLY 191 -6.055 2.647 27.683 1.00 0.00 N +ATOM 2966 H GLY 191 -6.760 3.154 27.180 1.00 0.00 H +ATOM 2967 CA GLY 191 -4.949 2.056 26.947 1.00 0.00 C +ATOM 2968 HA2 GLY 191 -4.162 1.730 27.624 1.00 0.00 H +ATOM 2969 HA3 GLY 191 -5.346 1.166 26.471 1.00 0.00 H +ATOM 2970 C GLY 191 -4.291 2.928 25.890 1.00 0.00 C +ATOM 2971 O GLY 191 -4.236 4.159 26.021 1.00 0.00 O +ATOM 2972 N SER 192 -3.869 2.295 24.795 1.00 0.00 N +ATOM 2973 H SER 192 -3.999 1.301 24.700 1.00 0.00 H +ATOM 2974 CA SER 192 -3.171 2.992 23.716 1.00 0.00 C +ATOM 2975 HA SER 192 -3.407 4.055 23.742 1.00 0.00 H +ATOM 2976 CB SER 192 -1.660 2.805 23.915 1.00 0.00 C +ATOM 2977 HB2 SER 192 -1.078 3.386 23.208 1.00 0.00 H +ATOM 2978 HB3 SER 192 -1.411 3.111 24.923 1.00 0.00 H +ATOM 2979 OG SER 192 -1.300 1.435 23.753 1.00 0.00 O +ATOM 2980 HG SER 192 -1.045 1.302 22.838 1.00 0.00 H +ATOM 2981 C SER 192 -3.513 2.464 22.319 1.00 0.00 C +ATOM 2982 O SER 192 -4.331 1.546 22.163 1.00 0.00 O +ATOM 2983 N LEU 193 -2.879 3.063 21.309 1.00 0.00 N +ATOM 2984 H LEU 193 -2.229 3.815 21.494 1.00 0.00 H +ATOM 2985 CA LEU 193 -3.036 2.601 19.934 1.00 0.00 C +ATOM 2986 HA LEU 193 -4.087 2.450 19.680 1.00 0.00 H +ATOM 2987 CB LEU 193 -2.338 3.525 18.921 1.00 0.00 C +ATOM 2988 HB2 LEU 193 -1.270 3.315 18.965 1.00 0.00 H +ATOM 2989 HB3 LEU 193 -2.664 3.170 17.941 1.00 0.00 H +ATOM 2990 CG LEU 193 -2.440 5.052 18.913 1.00 0.00 C +ATOM 2991 HG LEU 193 -1.839 5.455 19.727 1.00 0.00 H +ATOM 2992 CD1 LEU 193 -1.905 5.577 17.587 1.00 0.00 C +ATOM 2993 HD11 LEU 193 -1.898 6.667 17.597 1.00 0.00 H +ATOM 2994 HD12 LEU 193 -0.884 5.223 17.444 1.00 0.00 H +ATOM 2995 HD13 LEU 193 -2.521 5.229 16.757 1.00 0.00 H +ATOM 2996 CD2 LEU 193 -3.860 5.500 19.099 1.00 0.00 C +ATOM 2997 HD21 LEU 193 -4.210 5.211 20.086 1.00 0.00 H +ATOM 2998 HD22 LEU 193 -3.907 6.586 19.020 1.00 0.00 H +ATOM 2999 HD23 LEU 193 -4.504 5.056 18.339 1.00 0.00 H +ATOM 3000 C LEU 193 -2.254 1.293 19.966 1.00 0.00 C +ATOM 3001 O LEU 193 -1.229 1.193 20.653 1.00 0.00 O +ATOM 3002 N THR 194 -2.706 0.304 19.208 1.00 0.00 N +ATOM 3003 H THR 194 -3.545 0.415 18.656 1.00 0.00 H +ATOM 3004 CA THR 194 -2.023 -0.975 19.175 1.00 0.00 C +ATOM 3005 HA THR 194 -1.524 -1.150 20.129 1.00 0.00 H +ATOM 3006 CB THR 194 -3.026 -2.094 18.983 1.00 0.00 C +ATOM 3007 HB THR 194 -2.506 -3.051 18.921 1.00 0.00 H +ATOM 3008 CG2 THR 194 -4.011 -2.137 20.180 1.00 0.00 C +ATOM 3009 HG21 THR 194 -4.524 -1.187 20.291 1.00 0.00 H +ATOM 3010 HG22 THR 194 -4.753 -2.921 20.039 1.00 0.00 H +ATOM 3011 HG23 THR 194 -3.459 -2.342 21.093 1.00 0.00 H +ATOM 3012 OG1 THR 194 -3.748 -1.863 17.768 1.00 0.00 O +ATOM 3013 HG1 THR 194 -4.292 -2.646 17.614 1.00 0.00 H +ATOM 3014 C THR 194 -0.950 -1.048 18.079 1.00 0.00 C +ATOM 3015 O THR 194 -0.292 -2.076 17.915 1.00 0.00 O +ATOM 3016 N THR 195 -0.803 0.029 17.309 1.00 0.00 N +ATOM 3017 H THR 195 -1.362 0.851 17.480 1.00 0.00 H +ATOM 3018 CA THR 195 0.202 0.092 16.243 1.00 0.00 C +ATOM 3019 HA THR 195 0.868 -0.768 16.285 1.00 0.00 H +ATOM 3020 CB THR 195 -0.441 0.166 14.832 1.00 0.00 C +ATOM 3021 HB THR 195 0.354 0.217 14.089 1.00 0.00 H +ATOM 3022 CG2 THR 195 -1.300 -1.043 14.550 1.00 0.00 C +ATOM 3023 HG21 THR 195 -1.542 -1.080 13.488 1.00 0.00 H +ATOM 3024 HG22 THR 195 -0.755 -1.943 14.827 1.00 0.00 H +ATOM 3025 HG23 THR 195 -2.224 -1.000 15.128 1.00 0.00 H +ATOM 3026 OG1 THR 195 -1.243 1.346 14.739 1.00 0.00 O +ATOM 3027 HG1 THR 195 -1.980 1.259 15.347 1.00 0.00 H +ATOM 3028 C THR 195 0.992 1.374 16.457 1.00 0.00 C +ATOM 3029 O THR 195 0.480 2.327 17.058 1.00 0.00 O +ATOM 3030 N PRO 196 2.275 1.396 16.051 1.00 0.00 N +ATOM 3031 CD PRO 196 3.118 0.313 15.515 1.00 0.00 C +ATOM 3032 HD2 PRO 196 2.880 0.143 14.466 1.00 0.00 H +ATOM 3033 HD3 PRO 196 3.020 -0.604 16.093 1.00 0.00 H +ATOM 3034 CG PRO 196 4.524 0.889 15.669 1.00 0.00 C +ATOM 3035 HG2 PRO 196 5.221 0.443 14.961 1.00 0.00 H +ATOM 3036 HG3 PRO 196 4.879 0.750 16.692 1.00 0.00 H +ATOM 3037 CB PRO 196 4.298 2.341 15.391 1.00 0.00 C +ATOM 3038 HB2 PRO 196 4.100 2.503 14.330 1.00 0.00 H +ATOM 3039 HB3 PRO 196 5.116 2.960 15.735 1.00 0.00 H +ATOM 3040 CA PRO 196 3.058 2.620 16.232 1.00 0.00 C +ATOM 3041 HA PRO 196 3.383 2.804 17.239 1.00 0.00 H +ATOM 3042 C PRO 196 2.239 3.783 15.688 1.00 0.00 C +ATOM 3043 O PRO 196 1.515 3.618 14.699 1.00 0.00 O +ATOM 3044 N PRO 197 2.378 4.985 16.275 1.00 0.00 N +ATOM 3045 CD PRO 197 1.584 6.131 15.795 1.00 0.00 C +ATOM 3046 HD2 PRO 197 0.525 5.887 15.711 1.00 0.00 H +ATOM 3047 HD3 PRO 197 1.979 6.476 14.838 1.00 0.00 H +ATOM 3048 CG PRO 197 1.817 7.175 16.863 1.00 0.00 C +ATOM 3049 HG2 PRO 197 1.078 6.960 17.619 1.00 0.00 H +ATOM 3050 HG3 PRO 197 1.699 8.187 16.475 1.00 0.00 H +ATOM 3051 CB PRO 197 3.207 6.903 17.311 1.00 0.00 C +ATOM 3052 HB2 PRO 197 3.424 7.385 18.264 1.00 0.00 H +ATOM 3053 HB3 PRO 197 3.914 7.242 16.551 1.00 0.00 H +ATOM 3054 CA PRO 197 3.231 5.379 17.400 1.00 0.00 C +ATOM 3055 HA PRO 197 4.248 5.049 17.186 1.00 0.00 H +ATOM 3056 C PRO 197 2.888 4.868 18.814 1.00 0.00 C +ATOM 3057 O PRO 197 3.552 5.251 19.774 1.00 0.00 O +ATOM 3058 N LEU 198 1.860 4.029 18.943 1.00 0.00 N +ATOM 3059 H LEU 198 1.341 3.743 18.125 1.00 0.00 H +ATOM 3060 CA LEU 198 1.483 3.445 20.241 1.00 0.00 C +ATOM 3061 HA LEU 198 0.584 2.857 20.080 1.00 0.00 H +ATOM 3062 CB LEU 198 2.593 2.495 20.704 1.00 0.00 C +ATOM 3063 HB2 LEU 198 3.484 3.081 20.911 1.00 0.00 H +ATOM 3064 HB3 LEU 198 2.308 2.037 21.651 1.00 0.00 H +ATOM 3065 CG LEU 198 2.970 1.384 19.725 1.00 0.00 C +ATOM 3066 HG LEU 198 2.958 1.733 18.721 1.00 0.00 H +ATOM 3067 CD1 LEU 198 4.381 0.874 20.012 1.00 0.00 C +ATOM 3068 HD11 LEU 198 4.685 0.177 19.233 1.00 0.00 H +ATOM 3069 HD12 LEU 198 5.089 1.702 20.018 1.00 0.00 H +ATOM 3070 HD13 LEU 198 4.401 0.371 20.977 1.00 0.00 H +ATOM 3071 CD2 LEU 198 1.960 0.269 19.803 1.00 0.00 C +ATOM 3072 HD21 LEU 198 2.297 -0.598 19.240 1.00 0.00 H +ATOM 3073 HD22 LEU 198 1.818 0.014 20.840 1.00 0.00 H +ATOM 3074 HD23 LEU 198 1.013 0.611 19.394 1.00 0.00 H +ATOM 3075 C LEU 198 1.170 4.449 21.365 1.00 0.00 C +ATOM 3076 O LEU 198 1.368 4.157 22.550 1.00 0.00 O +ATOM 3077 N LEU 199 0.630 5.601 20.991 1.00 0.00 N +ATOM 3078 H LEU 199 0.473 5.779 20.010 1.00 0.00 H +ATOM 3079 CA LEU 199 0.307 6.656 21.940 1.00 0.00 C +ATOM 3080 HA LEU 199 1.217 6.888 22.493 1.00 0.00 H +ATOM 3081 CB LEU 199 -0.115 7.919 21.178 1.00 0.00 C +ATOM 3082 HB2 LEU 199 -1.077 7.726 20.699 1.00 0.00 H +ATOM 3083 HB3 LEU 199 -0.251 8.724 21.899 1.00 0.00 H +ATOM 3084 CG LEU 199 0.883 8.391 20.108 1.00 0.00 C +ATOM 3085 HG LEU 199 1.095 7.562 19.466 1.00 0.00 H +ATOM 3086 CD1 LEU 199 0.304 9.546 19.297 1.00 0.00 C +ATOM 3087 HD11 LEU 199 1.019 9.870 18.541 1.00 0.00 H +ATOM 3088 HD12 LEU 199 -0.604 9.212 18.795 1.00 0.00 H +ATOM 3089 HD13 LEU 199 0.079 10.384 19.957 1.00 0.00 H +ATOM 3090 CD2 LEU 199 2.191 8.793 20.756 1.00 0.00 C +ATOM 3091 HD21 LEU 199 2.867 9.194 20.000 1.00 0.00 H +ATOM 3092 HD22 LEU 199 2.018 9.558 21.514 1.00 0.00 H +ATOM 3093 HD23 LEU 199 2.675 7.930 21.213 1.00 0.00 H +ATOM 3094 C LEU 199 -0.759 6.234 22.970 1.00 0.00 C +ATOM 3095 O LEU 199 -1.731 5.546 22.644 1.00 0.00 O +ATOM 3096 N GLU 200 -0.552 6.637 24.218 1.00 0.00 N +ATOM 3097 H GLU 200 0.257 7.201 24.434 1.00 0.00 H +ATOM 3098 CA GLU 200 -1.456 6.290 25.312 1.00 0.00 C +ATOM 3099 HA GLU 200 -1.972 5.358 25.087 1.00 0.00 H +ATOM 3100 CB GLU 200 -0.633 6.059 26.578 1.00 0.00 C +ATOM 3101 HB2 GLU 200 -0.109 6.986 26.815 1.00 0.00 H +ATOM 3102 HB3 GLU 200 -1.321 5.865 27.373 1.00 0.00 H +ATOM 3103 CG GLU 200 0.419 4.971 26.360 1.00 0.00 C +ATOM 3104 HG2 GLU 200 -0.097 4.042 26.145 1.00 0.00 H +ATOM 3105 HG3 GLU 200 1.053 5.197 25.507 1.00 0.00 H +ATOM 3106 CD GLU 200 1.315 4.713 27.561 1.00 0.00 C +ATOM 3107 OE1 GLU 200 1.482 5.620 28.404 1.00 0.00 O +ATOM 3108 OE2 GLU 200 1.860 3.592 27.653 1.00 0.00 O +ATOM 3109 C GLU 200 -2.502 7.376 25.489 1.00 0.00 C +ATOM 3110 O GLU 200 -2.439 8.189 26.411 1.00 0.00 O +ATOM 3111 N CYS 201 -3.462 7.381 24.568 1.00 0.00 N +ATOM 3112 H CYS 201 -3.426 6.708 23.816 1.00 0.00 H +ATOM 3113 CA CYS 201 -4.522 8.384 24.541 1.00 0.00 C +ATOM 3114 HA CYS 201 -4.518 8.987 25.449 1.00 0.00 H +ATOM 3115 CB CYS 201 -4.315 9.292 23.314 1.00 0.00 C +ATOM 3116 HB2 CYS 201 -4.617 8.714 22.439 1.00 0.00 H +ATOM 3117 HB3 CYS 201 -4.984 10.145 23.332 1.00 0.00 H +ATOM 3118 SG CYS 201 -2.582 9.819 22.973 1.00 0.00 S +ATOM 3119 HG CYS 201 -2.416 10.484 24.099 1.00 0.00 H +ATOM 3120 C CYS 201 -5.883 7.722 24.388 1.00 0.00 C +ATOM 3121 O CYS 201 -6.891 8.408 24.203 1.00 0.00 O +ATOM 3122 N VAL 202 -5.925 6.401 24.512 1.00 0.00 N +ATOM 3123 H VAL 202 -5.086 5.878 24.720 1.00 0.00 H +ATOM 3124 CA VAL 202 -7.164 5.678 24.265 1.00 0.00 C +ATOM 3125 HA VAL 202 -7.833 6.344 23.723 1.00 0.00 H +ATOM 3126 CB VAL 202 -6.911 4.499 23.270 1.00 0.00 C +ATOM 3127 HB VAL 202 -6.291 3.750 23.764 1.00 0.00 H +ATOM 3128 CG1 VAL 202 -8.232 3.831 22.879 1.00 0.00 C +ATOM 3129 HG11 VAL 202 -8.049 3.119 22.076 1.00 0.00 H +ATOM 3130 HG12 VAL 202 -8.642 3.262 23.709 1.00 0.00 H +ATOM 3131 HG13 VAL 202 -8.952 4.580 22.548 1.00 0.00 H +ATOM 3132 CG2 VAL 202 -6.149 4.983 22.032 1.00 0.00 C +ATOM 3133 HG21 VAL 202 -5.969 4.132 21.374 1.00 0.00 H +ATOM 3134 HG22 VAL 202 -6.734 5.715 21.485 1.00 0.00 H +ATOM 3135 HG23 VAL 202 -5.181 5.404 22.299 1.00 0.00 H +ATOM 3136 C VAL 202 -7.975 5.104 25.415 1.00 0.00 C +ATOM 3137 O VAL 202 -7.439 4.456 26.308 1.00 0.00 O +ATOM 3138 N THR 203 -9.284 5.316 25.341 1.00 0.00 N +ATOM 3139 H THR 203 -9.660 5.871 24.584 1.00 0.00 H +ATOM 3140 CA THR 203 -10.222 4.738 26.289 1.00 0.00 C +ATOM 3141 HA THR 203 -9.728 4.358 27.184 1.00 0.00 H +ATOM 3142 CB THR 203 -11.359 5.725 26.694 1.00 0.00 C +ATOM 3143 HB THR 203 -11.760 6.214 25.805 1.00 0.00 H +ATOM 3144 CG2 THR 203 -12.501 4.983 27.402 1.00 0.00 C +ATOM 3145 HG21 THR 203 -13.173 5.704 27.865 1.00 0.00 H +ATOM 3146 HG22 THR 203 -13.071 4.386 26.690 1.00 0.00 H +ATOM 3147 HG23 THR 203 -12.097 4.334 28.180 1.00 0.00 H +ATOM 3148 OG1 THR 203 -10.835 6.727 27.576 1.00 0.00 O +ATOM 3149 HG1 THR 203 -10.431 7.418 27.045 1.00 0.00 H +ATOM 3150 C THR 203 -10.794 3.590 25.456 1.00 0.00 C +ATOM 3151 O THR 203 -11.447 3.816 24.429 1.00 0.00 O +ATOM 3152 N TRP 204 -10.438 2.367 25.834 1.00 0.00 N +ATOM 3153 H TRP 204 -9.879 2.239 26.666 1.00 0.00 H +ATOM 3154 CA TRP 204 -10.903 1.184 25.130 1.00 0.00 C +ATOM 3155 HA TRP 204 -11.005 1.419 24.068 1.00 0.00 H +ATOM 3156 CB TRP 204 -9.882 0.053 25.247 1.00 0.00 C +ATOM 3157 HB2 TRP 204 -9.450 0.041 26.248 1.00 0.00 H +ATOM 3158 HB3 TRP 204 -10.386 -0.903 25.096 1.00 0.00 H +ATOM 3159 CG TRP 204 -8.804 0.151 24.234 1.00 0.00 C +ATOM 3160 CD1 TRP 204 -7.584 0.741 24.387 1.00 0.00 C +ATOM 3161 HD1 TRP 204 -7.242 1.215 25.294 1.00 0.00 H +ATOM 3162 NE1 TRP 204 -6.863 0.647 23.219 1.00 0.00 N +ATOM 3163 HE1 TRP 204 -5.930 1.018 23.094 1.00 0.00 H +ATOM 3164 CE2 TRP 204 -7.611 -0.017 22.284 1.00 0.00 C +ATOM 3165 CZ2 TRP 204 -7.308 -0.360 20.958 1.00 0.00 C +ATOM 3166 HZ2 TRP 204 -6.372 -0.074 20.507 1.00 0.00 H +ATOM 3167 CH2 TRP 204 -8.268 -1.039 20.246 1.00 0.00 C +ATOM 3168 HH2 TRP 204 -8.075 -1.282 19.216 1.00 0.00 H +ATOM 3169 CZ3 TRP 204 -9.513 -1.379 20.821 1.00 0.00 C +ATOM 3170 HZ3 TRP 204 -10.249 -1.901 20.226 1.00 0.00 H +ATOM 3171 CE3 TRP 204 -9.811 -1.037 22.137 1.00 0.00 C +ATOM 3172 HE3 TRP 204 -10.767 -1.295 22.569 1.00 0.00 H +ATOM 3173 CD2 TRP 204 -8.848 -0.344 22.890 1.00 0.00 C +ATOM 3174 C TRP 204 -12.252 0.699 25.629 1.00 0.00 C +ATOM 3175 O TRP 204 -12.503 0.633 26.840 1.00 0.00 O +ATOM 3176 N ILE 205 -13.111 0.345 24.685 1.00 0.00 N +ATOM 3177 H ILE 205 -12.860 0.443 23.710 1.00 0.00 H +ATOM 3178 CA ILE 205 -14.434 -0.162 24.998 1.00 0.00 C +ATOM 3179 HA ILE 205 -14.525 -0.404 26.056 1.00 0.00 H +ATOM 3180 CB ILE 205 -15.547 0.858 24.620 1.00 0.00 C +ATOM 3181 HB ILE 205 -15.486 1.082 23.553 1.00 0.00 H +ATOM 3182 CG2 ILE 205 -16.921 0.287 24.943 1.00 0.00 C +ATOM 3183 HG21 ILE 205 -17.696 0.996 24.682 1.00 0.00 H +ATOM 3184 HG22 ILE 205 -17.100 -0.624 24.372 1.00 0.00 H +ATOM 3185 HG23 ILE 205 -16.992 0.060 26.005 1.00 0.00 H +ATOM 3186 CG1 ILE 205 -15.355 2.151 25.412 1.00 0.00 C +ATOM 3187 HG12 ILE 205 -15.592 1.965 26.461 1.00 0.00 H +ATOM 3188 HG13 ILE 205 -14.318 2.480 25.371 1.00 0.00 H +ATOM 3189 CD1 ILE 205 -16.182 3.304 24.920 1.00 0.00 C +ATOM 3190 HD11 ILE 205 -15.541 3.995 24.371 1.00 0.00 H +ATOM 3191 HD12 ILE 205 -16.973 2.988 24.244 1.00 0.00 H +ATOM 3192 HD13 ILE 205 -16.618 3.834 25.766 1.00 0.00 H +ATOM 3193 C ILE 205 -14.552 -1.428 24.173 1.00 0.00 C +ATOM 3194 O ILE 205 -14.675 -1.376 22.949 1.00 0.00 O +ATOM 3195 N VAL 206 -14.403 -2.566 24.836 1.00 0.00 N +ATOM 3196 H VAL 206 -14.287 -2.552 25.839 1.00 0.00 H +ATOM 3197 CA VAL 206 -14.480 -3.858 24.174 1.00 0.00 C +ATOM 3198 HA VAL 206 -14.355 -3.735 23.098 1.00 0.00 H +ATOM 3199 CB VAL 206 -13.354 -4.798 24.664 1.00 0.00 C +ATOM 3200 HB VAL 206 -13.484 -4.990 25.730 1.00 0.00 H +ATOM 3201 CG1 VAL 206 -13.419 -6.123 23.935 1.00 0.00 C +ATOM 3202 HG11 VAL 206 -12.587 -6.751 24.255 1.00 0.00 H +ATOM 3203 HG12 VAL 206 -14.345 -6.649 24.165 1.00 0.00 H +ATOM 3204 HG13 VAL 206 -13.349 -5.967 22.857 1.00 0.00 H +ATOM 3205 CG2 VAL 206 -11.988 -4.134 24.476 1.00 0.00 C +ATOM 3206 HG21 VAL 206 -11.197 -4.828 24.759 1.00 0.00 H +ATOM 3207 HG22 VAL 206 -11.849 -3.851 23.432 1.00 0.00 H +ATOM 3208 HG23 VAL 206 -11.896 -3.248 25.104 1.00 0.00 H +ATOM 3209 C VAL 206 -15.832 -4.517 24.437 1.00 0.00 C +ATOM 3210 O VAL 206 -16.177 -4.782 25.586 1.00 0.00 O +ATOM 3211 N LEU 207 -16.586 -4.785 23.374 1.00 0.00 N +ATOM 3212 H LEU 207 -16.249 -4.564 22.447 1.00 0.00 H +ATOM 3213 CA LEU 207 -17.895 -5.423 23.499 1.00 0.00 C +ATOM 3214 HA LEU 207 -18.427 -4.921 24.307 1.00 0.00 H +ATOM 3215 CB LEU 207 -18.730 -5.246 22.216 1.00 0.00 C +ATOM 3216 HB2 LEU 207 -18.237 -5.787 21.406 1.00 0.00 H +ATOM 3217 HB3 LEU 207 -19.696 -5.725 22.385 1.00 0.00 H +ATOM 3218 CG LEU 207 -18.987 -3.803 21.748 1.00 0.00 C +ATOM 3219 HG LEU 207 -18.051 -3.380 21.381 1.00 0.00 H +ATOM 3220 CD1 LEU 207 -19.991 -3.796 20.606 1.00 0.00 C +ATOM 3221 HD11 LEU 207 -20.002 -2.814 20.132 1.00 0.00 H +ATOM 3222 HD12 LEU 207 -19.740 -4.552 19.866 1.00 0.00 H +ATOM 3223 HD13 LEU 207 -20.989 -4.018 20.988 1.00 0.00 H +ATOM 3224 CD2 LEU 207 -19.500 -2.931 22.896 1.00 0.00 C +ATOM 3225 HD21 LEU 207 -19.845 -1.972 22.514 1.00 0.00 H +ATOM 3226 HD22 LEU 207 -20.331 -3.421 23.406 1.00 0.00 H +ATOM 3227 HD23 LEU 207 -18.693 -2.743 23.601 1.00 0.00 H +ATOM 3228 C LEU 207 -17.784 -6.904 23.880 1.00 0.00 C +ATOM 3229 O LEU 207 -16.910 -7.630 23.403 1.00 0.00 O +ATOM 3230 N LYS 208 -18.663 -7.328 24.784 1.00 0.00 N +ATOM 3231 H LYS 208 -19.344 -6.679 25.152 1.00 0.00 H +ATOM 3232 CA LYS 208 -18.691 -8.704 25.263 1.00 0.00 C +ATOM 3233 HA LYS 208 -17.692 -8.987 25.580 1.00 0.00 H +ATOM 3234 CB LYS 208 -19.630 -8.801 26.475 1.00 0.00 C +ATOM 3235 HB2 LYS 208 -19.205 -8.223 27.297 1.00 0.00 H +ATOM 3236 HB3 LYS 208 -20.561 -8.322 26.177 1.00 0.00 H +ATOM 3237 CG LYS 208 -19.909 -10.214 26.955 1.00 0.00 C +ATOM 3238 HG2 LYS 208 -20.251 -10.846 26.137 1.00 0.00 H +ATOM 3239 HG3 LYS 208 -18.991 -10.641 27.359 1.00 0.00 H +ATOM 3240 CD LYS 208 -20.994 -10.245 28.033 1.00 0.00 C +ATOM 3241 HD2 LYS 208 -21.164 -11.274 28.349 1.00 0.00 H +ATOM 3242 HD3 LYS 208 -20.660 -9.677 28.889 1.00 0.00 H +ATOM 3243 CE LYS 208 -22.314 -9.632 27.551 1.00 0.00 C +ATOM 3244 HE2 LYS 208 -22.998 -9.588 28.401 1.00 0.00 H +ATOM 3245 HE3 LYS 208 -22.131 -8.611 27.236 1.00 0.00 H +ATOM 3246 NZ LYS 208 -22.995 -10.381 26.437 1.00 0.00 N +ATOM 3247 HZ1 LYS 208 -23.210 -11.323 26.731 1.00 0.00 H +ATOM 3248 HZ2 LYS 208 -23.856 -9.906 26.196 1.00 0.00 H +ATOM 3249 HZ3 LYS 208 -22.399 -10.405 25.622 1.00 0.00 H +ATOM 3250 C LYS 208 -19.134 -9.692 24.190 1.00 0.00 C +ATOM 3251 O LYS 208 -18.579 -10.781 24.065 1.00 0.00 O +ATOM 3252 N GLU 209 -20.129 -9.299 23.410 1.00 0.00 N +ATOM 3253 H GLU 209 -20.518 -8.374 23.519 1.00 0.00 H +ATOM 3254 CA GLU 209 -20.685 -10.163 22.378 1.00 0.00 C +ATOM 3255 HA GLU 209 -20.698 -11.172 22.772 1.00 0.00 H +ATOM 3256 CB GLU 209 -22.158 -9.810 22.163 1.00 0.00 C +ATOM 3257 HB2 GLU 209 -22.655 -9.825 23.135 1.00 0.00 H +ATOM 3258 HB3 GLU 209 -22.226 -8.795 21.768 1.00 0.00 H +ATOM 3259 CG GLU 209 -22.893 -10.751 21.236 1.00 0.00 C +ATOM 3260 HG2 GLU 209 -22.372 -10.800 20.282 1.00 0.00 H +ATOM 3261 HG3 GLU 209 -22.905 -11.750 21.674 1.00 0.00 H +ATOM 3262 CD GLU 209 -24.321 -10.301 20.974 1.00 0.00 C +ATOM 3263 OE1 GLU 209 -24.994 -9.860 21.927 1.00 0.00 O +ATOM 3264 OE2 GLU 209 -24.769 -10.385 19.810 1.00 0.00 O +ATOM 3265 C GLU 209 -19.950 -10.079 21.042 1.00 0.00 C +ATOM 3266 O GLU 209 -19.738 -8.989 20.516 1.00 0.00 O +ATOM 3267 N PRO 210 -19.526 -11.225 20.494 1.00 0.00 N +ATOM 3268 CD PRO 210 -19.450 -12.558 21.110 1.00 0.00 C +ATOM 3269 HD2 PRO 210 -20.210 -13.214 20.683 1.00 0.00 H +ATOM 3270 HD3 PRO 210 -19.493 -12.560 22.196 1.00 0.00 H +ATOM 3271 CG PRO 210 -18.078 -12.989 20.695 1.00 0.00 C +ATOM 3272 HG2 PRO 210 -17.964 -14.071 20.759 1.00 0.00 H +ATOM 3273 HG3 PRO 210 -17.329 -12.488 21.312 1.00 0.00 H +ATOM 3274 CB PRO 210 -17.977 -12.496 19.255 1.00 0.00 C +ATOM 3275 HB2 PRO 210 -18.410 -13.254 18.602 1.00 0.00 H +ATOM 3276 HB3 PRO 210 -16.944 -12.319 18.963 1.00 0.00 H +ATOM 3277 CA PRO 210 -18.820 -11.213 19.209 1.00 0.00 C +ATOM 3278 HA PRO 210 -18.178 -10.337 19.114 1.00 0.00 H +ATOM 3279 C PRO 210 -19.823 -11.308 18.065 1.00 0.00 C +ATOM 3280 O PRO 210 -20.983 -11.689 18.273 1.00 0.00 O +ATOM 3281 N ILE 211 -19.389 -10.919 16.870 1.00 0.00 N +ATOM 3282 H ILE 211 -18.443 -10.585 16.757 1.00 0.00 H +ATOM 3283 CA ILE 211 -20.235 -11.034 15.688 1.00 0.00 C +ATOM 3284 HA ILE 211 -21.270 -11.240 15.964 1.00 0.00 H +ATOM 3285 CB ILE 211 -20.225 -9.768 14.782 1.00 0.00 C +ATOM 3286 HB ILE 211 -20.880 -9.975 13.934 1.00 0.00 H +ATOM 3287 CG2 ILE 211 -20.797 -8.578 15.530 1.00 0.00 C +ATOM 3288 HG21 ILE 211 -20.913 -7.735 14.858 1.00 0.00 H +ATOM 3289 HG22 ILE 211 -21.784 -8.831 15.916 1.00 0.00 H +ATOM 3290 HG23 ILE 211 -20.156 -8.291 16.364 1.00 0.00 H +ATOM 3291 CG1 ILE 211 -18.821 -9.477 14.245 1.00 0.00 C +ATOM 3292 HG12 ILE 211 -18.208 -9.026 15.026 1.00 0.00 H +ATOM 3293 HG13 ILE 211 -18.333 -10.388 13.919 1.00 0.00 H +ATOM 3294 CD1 ILE 211 -18.824 -8.566 13.013 1.00 0.00 C +ATOM 3295 HD11 ILE 211 -19.410 -9.024 12.215 1.00 0.00 H +ATOM 3296 HD12 ILE 211 -19.253 -7.597 13.262 1.00 0.00 H +ATOM 3297 HD13 ILE 211 -17.811 -8.398 12.654 1.00 0.00 H +ATOM 3298 C ILE 211 -19.688 -12.221 14.898 1.00 0.00 C +ATOM 3299 O ILE 211 -18.510 -12.572 15.023 1.00 0.00 O +ATOM 3300 N SER 212 -20.563 -12.894 14.165 1.00 0.00 N +ATOM 3301 H SER 212 -21.525 -12.593 14.119 1.00 0.00 H +ATOM 3302 CA SER 212 -20.149 -14.029 13.357 1.00 0.00 C +ATOM 3303 HA SER 212 -19.207 -14.419 13.723 1.00 0.00 H +ATOM 3304 CB SER 212 -21.173 -15.162 13.442 1.00 0.00 C +ATOM 3305 HB2 SER 212 -22.179 -14.750 13.526 1.00 0.00 H +ATOM 3306 HB3 SER 212 -21.121 -15.767 12.537 1.00 0.00 H +ATOM 3307 OG SER 212 -20.903 -16.013 14.540 1.00 0.00 O +ATOM 3308 HG SER 212 -21.739 -16.394 14.822 1.00 0.00 H +ATOM 3309 C SER 212 -19.974 -13.624 11.900 1.00 0.00 C +ATOM 3310 O SER 212 -20.731 -12.803 11.378 1.00 0.00 O +ATOM 3311 N VAL 213 -18.935 -14.165 11.279 1.00 0.00 N +ATOM 3312 H VAL 213 -18.332 -14.805 11.778 1.00 0.00 H +ATOM 3313 CA VAL 213 -18.655 -13.940 9.864 1.00 0.00 C +ATOM 3314 HA VAL 213 -19.526 -13.532 9.350 1.00 0.00 H +ATOM 3315 CB VAL 213 -17.434 -13.008 9.643 1.00 0.00 C +ATOM 3316 HB VAL 213 -17.237 -12.933 8.573 1.00 0.00 H +ATOM 3317 CG1 VAL 213 -17.741 -11.619 10.169 1.00 0.00 C +ATOM 3318 HG11 VAL 213 -16.875 -10.977 10.019 1.00 0.00 H +ATOM 3319 HG12 VAL 213 -18.584 -11.200 9.625 1.00 0.00 H +ATOM 3320 HG13 VAL 213 -17.968 -11.644 11.235 1.00 0.00 H +ATOM 3321 CG2 VAL 213 -16.194 -13.575 10.322 1.00 0.00 C +ATOM 3322 HG21 VAL 213 -15.347 -12.918 10.128 1.00 0.00 H +ATOM 3323 HG22 VAL 213 -16.334 -13.633 11.401 1.00 0.00 H +ATOM 3324 HG23 VAL 213 -15.958 -14.565 9.938 1.00 0.00 H +ATOM 3325 C VAL 213 -18.369 -15.339 9.325 1.00 0.00 C +ATOM 3326 O VAL 213 -18.023 -16.237 10.093 1.00 0.00 O +ATOM 3327 N SER 214 -18.547 -15.556 8.031 1.00 0.00 N +ATOM 3328 H SER 214 -18.824 -14.810 7.409 1.00 0.00 H +ATOM 3329 CA SER 214 -18.295 -16.884 7.482 1.00 0.00 C +ATOM 3330 HA SER 214 -18.592 -17.634 8.207 1.00 0.00 H +ATOM 3331 CB SER 214 -19.133 -17.127 6.226 1.00 0.00 C +ATOM 3332 HB2 SER 214 -18.970 -18.146 5.875 1.00 0.00 H +ATOM 3333 HB3 SER 214 -20.187 -17.021 6.470 1.00 0.00 H +ATOM 3334 OG SER 214 -18.775 -16.221 5.196 1.00 0.00 O +ATOM 3335 HG SER 214 -19.127 -16.564 4.369 1.00 0.00 H +ATOM 3336 C SER 214 -16.829 -17.119 7.165 1.00 0.00 C +ATOM 3337 O SER 214 -16.024 -16.185 7.096 1.00 0.00 O +ATOM 3338 N SER 215 -16.500 -18.383 6.949 1.00 0.00 N +ATOM 3339 H SER 215 -17.209 -19.099 7.013 1.00 0.00 H +ATOM 3340 CA SER 215 -15.149 -18.794 6.601 1.00 0.00 C +ATOM 3341 HA SER 215 -14.469 -18.499 7.401 1.00 0.00 H +ATOM 3342 CB SER 215 -15.112 -20.312 6.440 1.00 0.00 C +ATOM 3343 HB2 SER 215 -15.677 -20.768 7.254 1.00 0.00 H +ATOM 3344 HB3 SER 215 -15.569 -20.602 5.493 1.00 0.00 H +ATOM 3345 OG SER 215 -13.789 -20.802 6.505 1.00 0.00 O +ATOM 3346 HG SER 215 -13.816 -21.761 6.464 1.00 0.00 H +ATOM 3347 C SER 215 -14.733 -18.107 5.288 1.00 0.00 C +ATOM 3348 O SER 215 -13.592 -17.654 5.152 1.00 0.00 O +ATOM 3349 N GLU 216 -15.674 -18.009 4.344 1.00 0.00 N +ATOM 3350 H GLU 216 -16.593 -18.401 4.509 1.00 0.00 H +ATOM 3351 CA GLU 216 -15.428 -17.371 3.049 1.00 0.00 C +ATOM 3352 HA GLU 216 -14.568 -17.850 2.581 1.00 0.00 H +ATOM 3353 CB GLU 216 -16.632 -17.514 2.112 1.00 0.00 C +ATOM 3354 HB2 GLU 216 -17.520 -17.069 2.563 1.00 0.00 H +ATOM 3355 HB3 GLU 216 -16.410 -16.922 1.223 1.00 0.00 H +ATOM 3356 CG GLU 216 -16.921 -18.928 1.622 1.00 0.00 C +ATOM 3357 HG2 GLU 216 -17.498 -18.855 0.699 1.00 0.00 H +ATOM 3358 HG3 GLU 216 -15.979 -19.428 1.388 1.00 0.00 H +ATOM 3359 CD GLU 216 -17.726 -19.772 2.603 1.00 0.00 C +ATOM 3360 OE1 GLU 216 -18.345 -19.215 3.536 1.00 0.00 O +ATOM 3361 OE2 GLU 216 -17.759 -21.008 2.426 1.00 0.00 O +ATOM 3362 C GLU 216 -15.117 -15.894 3.220 1.00 0.00 C +ATOM 3363 O GLU 216 -14.223 -15.368 2.559 1.00 0.00 O +ATOM 3364 N GLN 217 -15.867 -15.222 4.095 1.00 0.00 N +ATOM 3365 H GLN 217 -16.584 -15.700 4.624 1.00 0.00 H +ATOM 3366 CA GLN 217 -15.640 -13.800 4.343 1.00 0.00 C +ATOM 3367 HA GLN 217 -15.691 -13.276 3.387 1.00 0.00 H +ATOM 3368 CB GLN 217 -16.733 -13.219 5.249 1.00 0.00 C +ATOM 3369 HB2 GLN 217 -16.766 -13.789 6.177 1.00 0.00 H +ATOM 3370 HB3 GLN 217 -16.472 -12.190 5.499 1.00 0.00 H +ATOM 3371 CG GLN 217 -18.124 -13.222 4.612 1.00 0.00 C +ATOM 3372 HG2 GLN 217 -18.041 -12.592 3.724 1.00 0.00 H +ATOM 3373 HG3 GLN 217 -18.421 -14.178 4.219 1.00 0.00 H +ATOM 3374 CD GLN 217 -19.205 -12.612 5.499 1.00 0.00 C +ATOM 3375 OE1 GLN 217 -19.352 -12.988 6.661 1.00 0.00 O +ATOM 3376 NE2 GLN 217 -19.982 -11.695 4.944 1.00 0.00 N +ATOM 3377 HE21 GLN 217 -20.714 -11.263 5.488 1.00 0.00 H +ATOM 3378 HE22 GLN 217 -19.862 -11.460 3.968 1.00 0.00 H +ATOM 3379 C GLN 217 -14.248 -13.546 4.931 1.00 0.00 C +ATOM 3380 O GLN 217 -13.536 -12.653 4.469 1.00 0.00 O +ATOM 3381 N VAL 218 -13.843 -14.352 5.913 1.00 0.00 N +ATOM 3382 H VAL 218 -14.455 -15.083 6.252 1.00 0.00 H +ATOM 3383 CA VAL 218 -12.524 -14.193 6.545 1.00 0.00 C +ATOM 3384 HA VAL 218 -12.422 -13.154 6.864 1.00 0.00 H +ATOM 3385 CB VAL 218 -12.344 -15.111 7.791 1.00 0.00 C +ATOM 3386 HB VAL 218 -12.354 -16.157 7.479 1.00 0.00 H +ATOM 3387 CG1 VAL 218 -11.015 -14.824 8.456 1.00 0.00 C +ATOM 3388 HG11 VAL 218 -10.936 -15.391 9.384 1.00 0.00 H +ATOM 3389 HG12 VAL 218 -10.189 -15.129 7.819 1.00 0.00 H +ATOM 3390 HG13 VAL 218 -10.926 -13.761 8.683 1.00 0.00 H +ATOM 3391 CG2 VAL 218 -13.465 -14.898 8.789 1.00 0.00 C +ATOM 3392 HG21 VAL 218 -13.083 -14.784 9.805 1.00 0.00 H +ATOM 3393 HG22 VAL 218 -14.036 -14.004 8.540 1.00 0.00 H +ATOM 3394 HG23 VAL 218 -14.127 -15.763 8.771 1.00 0.00 H +ATOM 3395 C VAL 218 -11.389 -14.510 5.567 1.00 0.00 C +ATOM 3396 O VAL 218 -10.326 -13.894 5.621 1.00 0.00 O +ATOM 3397 N LEU 219 -11.613 -15.498 4.704 1.00 0.00 N +ATOM 3398 H LEU 219 -12.497 -15.989 4.729 1.00 0.00 H +ATOM 3399 CA LEU 219 -10.630 -15.904 3.702 1.00 0.00 C +ATOM 3400 HA LEU 219 -9.732 -16.215 4.229 1.00 0.00 H +ATOM 3401 CB LEU 219 -11.177 -17.051 2.848 1.00 0.00 C +ATOM 3402 HB2 LEU 219 -12.235 -16.887 2.657 1.00 0.00 H +ATOM 3403 HB3 LEU 219 -10.674 -17.034 1.879 1.00 0.00 H +ATOM 3404 CG LEU 219 -10.989 -18.447 3.440 1.00 0.00 C +ATOM 3405 HG LEU 219 -11.448 -18.507 4.423 1.00 0.00 H +ATOM 3406 CD1 LEU 219 -11.636 -19.494 2.535 1.00 0.00 C +ATOM 3407 HD11 LEU 219 -11.501 -20.487 2.965 1.00 0.00 H +ATOM 3408 HD12 LEU 219 -12.705 -19.300 2.452 1.00 0.00 H +ATOM 3409 HD13 LEU 219 -11.185 -19.469 1.543 1.00 0.00 H +ATOM 3410 CD2 LEU 219 -9.499 -18.728 3.618 1.00 0.00 C +ATOM 3411 HD21 LEU 219 -9.357 -19.782 3.857 1.00 0.00 H +ATOM 3412 HD22 LEU 219 -8.952 -18.503 2.702 1.00 0.00 H +ATOM 3413 HD23 LEU 219 -9.087 -18.155 4.444 1.00 0.00 H +ATOM 3414 C LEU 219 -10.208 -14.753 2.797 1.00 0.00 C +ATOM 3415 O LEU 219 -9.023 -14.579 2.504 1.00 0.00 O +ATOM 3416 N LYS 220 -11.175 -13.956 2.370 1.00 0.00 N +ATOM 3417 H LYS 220 -12.133 -14.120 2.653 1.00 0.00 H +ATOM 3418 CA LYS 220 -10.876 -12.827 1.505 1.00 0.00 C +ATOM 3419 HA LYS 220 -10.317 -13.210 0.650 1.00 0.00 H +ATOM 3420 CB LYS 220 -12.170 -12.230 0.953 1.00 0.00 C +ATOM 3421 HB2 LYS 220 -12.803 -11.896 1.777 1.00 0.00 H +ATOM 3422 HB3 LYS 220 -11.923 -11.369 0.330 1.00 0.00 H +ATOM 3423 CG LYS 220 -12.924 -13.259 0.104 1.00 0.00 C +ATOM 3424 HG2 LYS 220 -12.244 -13.629 -0.665 1.00 0.00 H +ATOM 3425 HG3 LYS 220 -13.226 -14.104 0.715 1.00 0.00 H +ATOM 3426 CD LYS 220 -14.149 -12.695 -0.591 1.00 0.00 C +ATOM 3427 HD2 LYS 220 -14.868 -12.516 0.184 1.00 0.00 H +ATOM 3428 HD3 LYS 220 -13.907 -11.800 -1.167 1.00 0.00 H +ATOM 3429 CE LYS 220 -14.829 -13.757 -1.455 1.00 0.00 C +ATOM 3430 HE2 LYS 220 -14.077 -14.206 -2.106 1.00 0.00 H +ATOM 3431 HE3 LYS 220 -15.237 -14.535 -0.808 1.00 0.00 H +ATOM 3432 NZ LYS 220 -15.921 -13.188 -2.315 1.00 0.00 N +ATOM 3433 HZ1 LYS 220 -15.547 -12.459 -2.909 1.00 0.00 H +ATOM 3434 HZ2 LYS 220 -16.325 -13.911 -2.893 1.00 0.00 H +ATOM 3435 HZ3 LYS 220 -16.644 -12.783 -1.737 1.00 0.00 H +ATOM 3436 C LYS 220 -9.969 -11.787 2.166 1.00 0.00 C +ATOM 3437 O LYS 220 -9.195 -11.115 1.479 1.00 0.00 O +ATOM 3438 N PHE 221 -10.023 -11.698 3.499 1.00 0.00 N +ATOM 3439 H PHE 221 -10.666 -12.286 4.012 1.00 0.00 H +ATOM 3440 CA PHE 221 -9.170 -10.777 4.270 1.00 0.00 C +ATOM 3441 HA PHE 221 -9.303 -9.744 3.944 1.00 0.00 H +ATOM 3442 CB PHE 221 -9.437 -10.916 5.785 1.00 0.00 C +ATOM 3443 HB2 PHE 221 -9.467 -11.920 6.156 1.00 0.00 H +ATOM 3444 HB3 PHE 221 -8.563 -10.489 6.271 1.00 0.00 H +ATOM 3445 CG PHE 221 -10.585 -10.087 6.307 1.00 0.00 C +ATOM 3446 CD1 PHE 221 -11.593 -9.631 5.469 1.00 0.00 C +ATOM 3447 HD1 PHE 221 -11.592 -9.853 4.415 1.00 0.00 H +ATOM 3448 CE1 PHE 221 -12.652 -8.882 5.970 1.00 0.00 C +ATOM 3449 HE1 PHE 221 -13.429 -8.532 5.307 1.00 0.00 H +ATOM 3450 CZ PHE 221 -12.709 -8.581 7.328 1.00 0.00 C +ATOM 3451 HZ PHE 221 -13.531 -8.001 7.723 1.00 0.00 H +ATOM 3452 CE2 PHE 221 -11.708 -9.031 8.173 1.00 0.00 C +ATOM 3453 HE2 PHE 221 -11.746 -8.804 9.229 1.00 0.00 H +ATOM 3454 CD2 PHE 221 -10.654 -9.779 7.659 1.00 0.00 C +ATOM 3455 HD2 PHE 221 -9.880 -10.125 8.327 1.00 0.00 H +ATOM 3456 C PHE 221 -7.720 -11.197 4.041 1.00 0.00 C +ATOM 3457 O PHE 221 -6.831 -10.369 3.840 1.00 0.00 O +ATOM 3458 N ARG 222 -7.515 -12.508 4.105 1.00 0.00 N +ATOM 3459 H ARG 222 -8.308 -13.110 4.282 1.00 0.00 H +ATOM 3460 CA ARG 222 -6.219 -13.147 3.946 1.00 0.00 C +ATOM 3461 HA ARG 222 -5.507 -12.623 4.587 1.00 0.00 H +ATOM 3462 CB ARG 222 -6.308 -14.595 4.423 1.00 0.00 C +ATOM 3463 HB2 ARG 222 -7.023 -15.146 3.817 1.00 0.00 H +ATOM 3464 HB3 ARG 222 -5.334 -15.069 4.295 1.00 0.00 H +ATOM 3465 CG ARG 222 -6.684 -14.720 5.892 1.00 0.00 C +ATOM 3466 HG2 ARG 222 -5.935 -14.230 6.511 1.00 0.00 H +ATOM 3467 HG3 ARG 222 -7.639 -14.223 6.062 1.00 0.00 H +ATOM 3468 CD ARG 222 -6.829 -16.164 6.330 1.00 0.00 C +ATOM 3469 HD2 ARG 222 -7.490 -16.666 5.624 1.00 0.00 H +ATOM 3470 HD3 ARG 222 -5.853 -16.650 6.306 1.00 0.00 H +ATOM 3471 NE ARG 222 -7.371 -16.235 7.686 1.00 0.00 N +ATOM 3472 HE ARG 222 -7.052 -15.538 8.344 1.00 0.00 H +ATOM 3473 CZ ARG 222 -8.240 -17.148 8.109 1.00 0.00 C +ATOM 3474 NH1 ARG 222 -8.682 -18.097 7.291 1.00 0.00 N +ATOM 3475 HH11 ARG 222 -9.362 -18.762 7.632 1.00 0.00 H +ATOM 3476 HH12 ARG 222 -8.333 -18.158 6.349 1.00 0.00 H +ATOM 3477 NH2 ARG 222 -8.705 -17.079 9.348 1.00 0.00 N +ATOM 3478 HH21 ARG 222 -8.379 -16.362 9.977 1.00 0.00 H +ATOM 3479 HH22 ARG 222 -9.392 -17.745 9.660 1.00 0.00 H +ATOM 3480 C ARG 222 -5.644 -13.105 2.529 1.00 0.00 C +ATOM 3481 O ARG 222 -4.555 -13.620 2.289 1.00 0.00 O +ATOM 3482 N LYS 223 -6.369 -12.508 1.591 1.00 0.00 N +ATOM 3483 H LYS 223 -7.265 -12.100 1.818 1.00 0.00 H +ATOM 3484 CA LYS 223 -5.873 -12.417 0.230 1.00 0.00 C +ATOM 3485 HA LYS 223 -5.088 -13.157 0.068 1.00 0.00 H +ATOM 3486 CB LYS 223 -6.979 -12.744 -0.773 1.00 0.00 C +ATOM 3487 HB2 LYS 223 -7.821 -12.064 -0.640 1.00 0.00 H +ATOM 3488 HB3 LYS 223 -6.578 -12.588 -1.776 1.00 0.00 H +ATOM 3489 CG LYS 223 -7.459 -14.184 -0.669 1.00 0.00 C +ATOM 3490 HG2 LYS 223 -6.597 -14.840 -0.537 1.00 0.00 H +ATOM 3491 HG3 LYS 223 -8.115 -14.290 0.191 1.00 0.00 H +ATOM 3492 CD LYS 223 -8.200 -14.615 -1.928 1.00 0.00 C +ATOM 3493 HD2 LYS 223 -9.106 -14.017 -2.040 1.00 0.00 H +ATOM 3494 HD3 LYS 223 -7.556 -14.444 -2.793 1.00 0.00 H +ATOM 3495 CE LYS 223 -8.569 -16.092 -1.886 1.00 0.00 C +ATOM 3496 HE2 LYS 223 -7.686 -16.677 -1.624 1.00 0.00 H +ATOM 3497 HE3 LYS 223 -9.321 -16.234 -1.109 1.00 0.00 H +ATOM 3498 NZ LYS 223 -9.111 -16.579 -3.193 1.00 0.00 N +ATOM 3499 HZ1 LYS 223 -9.785 -15.918 -3.556 1.00 0.00 H +ATOM 3500 HZ2 LYS 223 -8.357 -16.676 -3.861 1.00 0.00 H +ATOM 3501 HZ3 LYS 223 -9.559 -17.477 -3.069 1.00 0.00 H +ATOM 3502 C LYS 223 -5.227 -11.066 -0.069 1.00 0.00 C +ATOM 3503 O LYS 223 -4.721 -10.846 -1.171 1.00 0.00 O +ATOM 3504 N LEU 224 -5.231 -10.170 0.915 1.00 0.00 N +ATOM 3505 H LEU 224 -5.652 -10.394 1.805 1.00 0.00 H +ATOM 3506 CA LEU 224 -4.624 -8.857 0.746 1.00 0.00 C +ATOM 3507 HA LEU 224 -4.859 -8.465 -0.244 1.00 0.00 H +ATOM 3508 CB LEU 224 -5.152 -7.894 1.799 1.00 0.00 C +ATOM 3509 HB2 LEU 224 -5.017 -8.370 2.771 1.00 0.00 H +ATOM 3510 HB3 LEU 224 -4.538 -6.992 1.802 1.00 0.00 H +ATOM 3511 CG LEU 224 -6.614 -7.468 1.677 1.00 0.00 C +ATOM 3512 HG LEU 224 -7.243 -8.351 1.551 1.00 0.00 H +ATOM 3513 CD1 LEU 224 -7.044 -6.762 2.954 1.00 0.00 C +ATOM 3514 HD11 LEU 224 -8.090 -6.472 2.867 1.00 0.00 H +ATOM 3515 HD12 LEU 224 -6.946 -7.438 3.803 1.00 0.00 H +ATOM 3516 HD13 LEU 224 -6.430 -5.876 3.118 1.00 0.00 H +ATOM 3517 CD2 LEU 224 -6.794 -6.560 0.476 1.00 0.00 C +ATOM 3518 HD21 LEU 224 -7.818 -6.191 0.439 1.00 0.00 H +ATOM 3519 HD22 LEU 224 -6.117 -5.707 0.535 1.00 0.00 H +ATOM 3520 HD23 LEU 224 -6.609 -7.116 -0.441 1.00 0.00 H +ATOM 3521 C LEU 224 -3.105 -8.969 0.859 1.00 0.00 C +ATOM 3522 O LEU 224 -2.584 -9.998 1.286 1.00 0.00 O +ATOM 3523 N ASN 225 -2.390 -7.910 0.504 1.00 0.00 N +ATOM 3524 H ASN 225 -2.841 -7.075 0.159 1.00 0.00 H +ATOM 3525 CA ASN 225 -0.933 -7.942 0.570 1.00 0.00 C +ATOM 3526 HA ASN 225 -0.590 -8.863 1.036 1.00 0.00 H +ATOM 3527 CB ASN 225 -0.316 -7.859 -0.837 1.00 0.00 C +ATOM 3528 HB2 ASN 225 -0.697 -6.977 -1.347 1.00 0.00 H +ATOM 3529 HB3 ASN 225 0.739 -7.725 -0.725 1.00 0.00 H +ATOM 3530 CG ASN 225 -0.590 -9.088 -1.700 1.00 0.00 C +ATOM 3531 OD1 ASN 225 -0.433 -9.025 -2.916 1.00 0.00 O +ATOM 3532 ND2 ASN 225 -0.947 -10.208 -1.084 1.00 0.00 N +ATOM 3533 HD21 ASN 225 -1.061 -11.051 -1.632 1.00 0.00 H +ATOM 3534 HD22 ASN 225 -1.057 -10.231 -0.082 1.00 0.00 H +ATOM 3535 C ASN 225 -0.340 -6.809 1.399 1.00 0.00 C +ATOM 3536 O ASN 225 -0.842 -5.686 1.392 1.00 0.00 O +ATOM 3537 N PHE 226 0.748 -7.118 2.093 1.00 0.00 N +ATOM 3538 H PHE 226 1.116 -8.058 2.053 1.00 0.00 H +ATOM 3539 CA PHE 226 1.473 -6.145 2.896 1.00 0.00 C +ATOM 3540 HA PHE 226 0.779 -5.508 3.438 1.00 0.00 H +ATOM 3541 CB PHE 226 2.440 -6.878 3.824 1.00 0.00 C +ATOM 3542 HB2 PHE 226 2.864 -7.727 3.321 1.00 0.00 H +ATOM 3543 HB3 PHE 226 3.262 -6.206 4.076 1.00 0.00 H +ATOM 3544 CG PHE 226 1.835 -7.324 5.125 1.00 0.00 C +ATOM 3545 CD1 PHE 226 1.045 -6.460 5.876 1.00 0.00 C +ATOM 3546 HD1 PHE 226 0.718 -5.540 5.462 1.00 0.00 H +ATOM 3547 CE1 PHE 226 0.570 -6.834 7.129 1.00 0.00 C +ATOM 3548 HE1 PHE 226 -0.058 -6.163 7.694 1.00 0.00 H +ATOM 3549 CZ PHE 226 0.883 -8.091 7.644 1.00 0.00 C +ATOM 3550 HZ PHE 226 0.513 -8.392 8.613 1.00 0.00 H +ATOM 3551 CE2 PHE 226 1.664 -8.966 6.901 1.00 0.00 C +ATOM 3552 HE2 PHE 226 1.904 -9.944 7.293 1.00 0.00 H +ATOM 3553 CD2 PHE 226 2.136 -8.579 5.644 1.00 0.00 C +ATOM 3554 HD2 PHE 226 2.757 -9.262 5.082 1.00 0.00 H +ATOM 3555 C PHE 226 2.297 -5.259 1.950 1.00 0.00 C +ATOM 3556 O PHE 226 2.464 -4.056 2.167 1.00 0.00 O +ATOM 3557 N ASN 227 2.828 -5.894 0.908 1.00 0.00 N +ATOM 3558 H ASN 227 2.675 -6.888 0.809 1.00 0.00 H +ATOM 3559 CA ASN 227 3.670 -5.248 -0.100 1.00 0.00 C +ATOM 3560 HA ASN 227 4.414 -4.636 0.413 1.00 0.00 H +ATOM 3561 CB ASN 227 4.419 -6.326 -0.888 1.00 0.00 C +ATOM 3562 HB2 ASN 227 5.104 -5.858 -1.583 1.00 0.00 H +ATOM 3563 HB3 ASN 227 5.027 -6.914 -0.203 1.00 0.00 H +ATOM 3564 CG ASN 227 3.473 -7.275 -1.613 1.00 0.00 C +ATOM 3565 OD1 ASN 227 2.912 -8.184 -1.005 1.00 0.00 O +ATOM 3566 ND2 ASN 227 3.266 -7.047 -2.904 1.00 0.00 N +ATOM 3567 HD21 ASN 227 2.659 -7.661 -3.423 1.00 0.00 H +ATOM 3568 HD22 ASN 227 3.758 -6.297 -3.368 1.00 0.00 H +ATOM 3569 C ASN 227 2.928 -4.371 -1.100 1.00 0.00 C +ATOM 3570 O ASN 227 1.710 -4.455 -1.256 1.00 0.00 O +ATOM 3571 N GLY 228 3.691 -3.540 -1.801 1.00 0.00 N +ATOM 3572 H GLY 228 4.693 -3.522 -1.660 1.00 0.00 H +ATOM 3573 CA GLY 228 3.113 -2.689 -2.823 1.00 0.00 C +ATOM 3574 HA2 GLY 228 2.102 -2.377 -2.562 1.00 0.00 H +ATOM 3575 HA3 GLY 228 3.730 -1.798 -2.939 1.00 0.00 H +ATOM 3576 C GLY 228 3.103 -3.460 -4.138 1.00 0.00 C +ATOM 3577 O GLY 228 3.720 -4.528 -4.248 1.00 0.00 O +ATOM 3578 N GLU 229 2.397 -2.936 -5.134 1.00 0.00 N +ATOM 3579 H GLU 229 1.940 -2.045 -5.012 1.00 0.00 H +ATOM 3580 CA GLU 229 2.317 -3.589 -6.440 1.00 0.00 C +ATOM 3581 HA GLU 229 1.881 -4.579 -6.313 1.00 0.00 H +ATOM 3582 CB GLU 229 1.426 -2.778 -7.376 1.00 0.00 C +ATOM 3583 HB2 GLU 229 0.447 -2.658 -6.910 1.00 0.00 H +ATOM 3584 HB3 GLU 229 1.871 -1.789 -7.500 1.00 0.00 H +ATOM 3585 CG GLU 229 1.237 -3.410 -8.741 1.00 0.00 C +ATOM 3586 HG2 GLU 229 2.204 -3.601 -9.204 1.00 0.00 H +ATOM 3587 HG3 GLU 229 0.714 -4.361 -8.624 1.00 0.00 H +ATOM 3588 CD GLU 229 0.461 -2.528 -9.696 1.00 0.00 C +ATOM 3589 OE1 GLU 229 -0.040 -1.456 -9.278 1.00 0.00 O +ATOM 3590 OE2 GLU 229 0.359 -2.910 -10.879 1.00 0.00 O +ATOM 3591 C GLU 229 3.703 -3.743 -7.064 1.00 0.00 C +ATOM 3592 O GLU 229 4.547 -2.854 -6.952 1.00 0.00 O +ATOM 3593 N GLY 230 3.938 -4.888 -7.694 1.00 0.00 N +ATOM 3594 H GLY 230 3.226 -5.601 -7.748 1.00 0.00 H +ATOM 3595 CA GLY 230 5.222 -5.132 -8.324 1.00 0.00 C +ATOM 3596 HA2 GLY 230 5.059 -5.806 -9.164 1.00 0.00 H +ATOM 3597 HA3 GLY 230 5.624 -4.200 -8.722 1.00 0.00 H +ATOM 3598 C GLY 230 6.264 -5.760 -7.415 1.00 0.00 C +ATOM 3599 O GLY 230 7.294 -6.238 -7.894 1.00 0.00 O +ATOM 3600 N GLU 231 6.022 -5.741 -6.108 1.00 0.00 N +ATOM 3601 H GLU 231 5.177 -5.317 -5.752 1.00 0.00 H +ATOM 3602 CA GLU 231 6.957 -6.329 -5.154 1.00 0.00 C +ATOM 3603 HA GLU 231 7.969 -6.297 -5.554 1.00 0.00 H +ATOM 3604 CB GLU 231 6.929 -5.556 -3.838 1.00 0.00 C +ATOM 3605 HB2 GLU 231 5.902 -5.566 -3.491 1.00 0.00 H +ATOM 3606 HB3 GLU 231 7.544 -6.064 -3.096 1.00 0.00 H +ATOM 3607 CG GLU 231 7.382 -4.110 -3.927 1.00 0.00 C +ATOM 3608 HG2 GLU 231 8.450 -4.084 -4.149 1.00 0.00 H +ATOM 3609 HG3 GLU 231 6.852 -3.613 -4.741 1.00 0.00 H +ATOM 3610 CD GLU 231 7.118 -3.339 -2.639 1.00 0.00 C +ATOM 3611 OE1 GLU 231 7.145 -3.949 -1.542 1.00 0.00 O +ATOM 3612 OE2 GLU 231 6.872 -2.116 -2.721 1.00 0.00 O +ATOM 3613 C GLU 231 6.529 -7.763 -4.893 1.00 0.00 C +ATOM 3614 O GLU 231 5.422 -8.158 -5.260 1.00 0.00 O +ATOM 3615 N PRO 232 7.423 -8.582 -4.319 1.00 0.00 N +ATOM 3616 CD PRO 232 8.844 -8.309 -4.062 1.00 0.00 C +ATOM 3617 HD2 PRO 232 8.966 -7.812 -3.099 1.00 0.00 H +ATOM 3618 HD3 PRO 232 9.314 -7.740 -4.863 1.00 0.00 H +ATOM 3619 CG PRO 232 9.426 -9.699 -4.009 1.00 0.00 C +ATOM 3620 HG2 PRO 232 10.363 -9.717 -3.451 1.00 0.00 H +ATOM 3621 HG3 PRO 232 9.574 -10.086 -5.019 1.00 0.00 H +ATOM 3622 CB PRO 232 8.364 -10.462 -3.316 1.00 0.00 C +ATOM 3623 HB2 PRO 232 8.353 -10.199 -2.256 1.00 0.00 H +ATOM 3624 HB3 PRO 232 8.498 -11.537 -3.439 1.00 0.00 H +ATOM 3625 CA PRO 232 7.104 -9.979 -4.014 1.00 0.00 C +ATOM 3626 HA PRO 232 6.905 -10.543 -4.926 1.00 0.00 H +ATOM 3627 C PRO 232 5.916 -9.976 -3.058 1.00 0.00 C +ATOM 3628 O PRO 232 5.838 -9.138 -2.153 1.00 0.00 O +ATOM 3629 N GLU 233 5.014 -10.927 -3.245 1.00 0.00 N +ATOM 3630 H GLU 233 5.135 -11.602 -3.984 1.00 0.00 H +ATOM 3631 CA GLU 233 3.807 -10.998 -2.440 1.00 0.00 C +ATOM 3632 HA GLU 233 3.415 -9.988 -2.396 1.00 0.00 H +ATOM 3633 CB GLU 233 2.738 -11.810 -3.184 1.00 0.00 C +ATOM 3634 HB2 GLU 233 2.667 -11.425 -4.203 1.00 0.00 H +ATOM 3635 HB3 GLU 233 3.065 -12.850 -3.238 1.00 0.00 H +ATOM 3636 CG GLU 233 1.341 -11.756 -2.560 1.00 0.00 C +ATOM 3637 HG2 GLU 233 1.369 -12.158 -1.546 1.00 0.00 H +ATOM 3638 HG3 GLU 233 1.114 -10.711 -2.517 1.00 0.00 H +ATOM 3639 CD GLU 233 0.289 -12.516 -3.362 1.00 0.00 C +ATOM 3640 OE1 GLU 233 0.659 -13.288 -4.267 1.00 0.00 O +ATOM 3641 OE2 GLU 233 -0.918 -12.352 -3.083 1.00 0.00 O +ATOM 3642 C GLU 233 3.971 -11.516 -1.013 1.00 0.00 C +ATOM 3643 O GLU 233 4.441 -12.633 -0.796 1.00 0.00 O +ATOM 3644 N GLU 234 3.601 -10.666 -0.056 1.00 0.00 N +ATOM 3645 H GLU 234 3.252 -9.760 -0.317 1.00 0.00 H +ATOM 3646 CA GLU 234 3.613 -10.984 1.375 1.00 0.00 C +ATOM 3647 HA GLU 234 4.045 -11.963 1.583 1.00 0.00 H +ATOM 3648 CB GLU 234 4.293 -9.896 2.200 1.00 0.00 C +ATOM 3649 HB2 GLU 234 3.715 -8.996 2.066 1.00 0.00 H +ATOM 3650 HB3 GLU 234 4.297 -10.181 3.253 1.00 0.00 H +ATOM 3651 CG GLU 234 5.655 -9.429 1.779 1.00 0.00 C +ATOM 3652 HG2 GLU 234 6.368 -10.245 1.904 1.00 0.00 H +ATOM 3653 HG3 GLU 234 5.644 -9.140 0.727 1.00 0.00 H +ATOM 3654 CD GLU 234 6.091 -8.237 2.624 1.00 0.00 C +ATOM 3655 OE1 GLU 234 6.352 -8.426 3.837 1.00 0.00 O +ATOM 3656 OE2 GLU 234 6.122 -7.105 2.091 1.00 0.00 O +ATOM 3657 C GLU 234 2.132 -10.919 1.757 1.00 0.00 C +ATOM 3658 O GLU 234 1.560 -9.828 1.790 1.00 0.00 O +ATOM 3659 N LEU 235 1.505 -12.057 2.029 1.00 0.00 N +ATOM 3660 H LEU 235 1.998 -12.937 1.989 1.00 0.00 H +ATOM 3661 CA LEU 235 0.094 -12.054 2.395 1.00 0.00 C +ATOM 3662 HA LEU 235 -0.459 -11.537 1.612 1.00 0.00 H +ATOM 3663 CB LEU 235 -0.440 -13.483 2.515 1.00 0.00 C +ATOM 3664 HB2 LEU 235 0.217 -14.035 3.190 1.00 0.00 H +ATOM 3665 HB3 LEU 235 -1.421 -13.434 2.992 1.00 0.00 H +ATOM 3666 CG LEU 235 -0.593 -14.277 1.215 1.00 0.00 C +ATOM 3667 HG LEU 235 0.376 -14.351 0.719 1.00 0.00 H +ATOM 3668 CD1 LEU 235 -1.075 -15.678 1.526 1.00 0.00 C +ATOM 3669 HD11 LEU 235 -1.148 -16.256 0.604 1.00 0.00 H +ATOM 3670 HD12 LEU 235 -0.366 -16.172 2.191 1.00 0.00 H +ATOM 3671 HD13 LEU 235 -2.054 -15.642 2.007 1.00 0.00 H +ATOM 3672 CD2 LEU 235 -1.575 -13.578 0.282 1.00 0.00 C +ATOM 3673 HD21 LEU 235 -1.856 -14.239 -0.538 1.00 0.00 H +ATOM 3674 HD22 LEU 235 -2.470 -13.270 0.819 1.00 0.00 H +ATOM 3675 HD23 LEU 235 -1.103 -12.701 -0.156 1.00 0.00 H +ATOM 3676 C LEU 235 -0.136 -11.302 3.704 1.00 0.00 C +ATOM 3677 O LEU 235 0.574 -11.517 4.689 1.00 0.00 O +ATOM 3678 N MET 236 -1.087 -10.378 3.690 1.00 0.00 N +ATOM 3679 H MET 236 -1.630 -10.222 2.855 1.00 0.00 H +ATOM 3680 CA MET 236 -1.410 -9.616 4.891 1.00 0.00 C +ATOM 3681 HA MET 236 -0.490 -9.294 5.373 1.00 0.00 H +ATOM 3682 CB MET 236 -2.220 -8.365 4.543 1.00 0.00 C +ATOM 3683 HB2 MET 236 -1.632 -7.763 3.851 1.00 0.00 H +ATOM 3684 HB3 MET 236 -3.135 -8.662 4.033 1.00 0.00 H +ATOM 3685 CG MET 236 -2.584 -7.500 5.747 1.00 0.00 C +ATOM 3686 HG2 MET 236 -3.175 -8.089 6.447 1.00 0.00 H +ATOM 3687 HG3 MET 236 -1.688 -7.170 6.256 1.00 0.00 H +ATOM 3688 SD MET 236 -3.544 -6.077 5.280 1.00 0.00 S +ATOM 3689 CE MET 236 -2.272 -4.977 4.664 1.00 0.00 C +ATOM 3690 HE1 MET 236 -2.713 -4.010 4.425 1.00 0.00 H +ATOM 3691 HE2 MET 236 -1.504 -4.848 5.424 1.00 0.00 H +ATOM 3692 HE3 MET 236 -1.822 -5.400 3.767 1.00 0.00 H +ATOM 3693 C MET 236 -2.200 -10.510 5.851 1.00 0.00 C +ATOM 3694 O MET 236 -3.418 -10.653 5.723 1.00 0.00 O +ATOM 3695 N VAL 237 -1.477 -11.180 6.743 1.00 0.00 N +ATOM 3696 H VAL 237 -0.473 -11.061 6.761 1.00 0.00 H +ATOM 3697 CA VAL 237 -2.076 -12.065 7.741 1.00 0.00 C +ATOM 3698 HA VAL 237 -3.137 -11.844 7.860 1.00 0.00 H +ATOM 3699 CB VAL 237 -1.902 -13.585 7.411 1.00 0.00 C +ATOM 3700 HB VAL 237 -2.252 -14.159 8.269 1.00 0.00 H +ATOM 3701 CG1 VAL 237 -2.758 -13.987 6.219 1.00 0.00 C +ATOM 3702 HG11 VAL 237 -2.722 -15.068 6.084 1.00 0.00 H +ATOM 3703 HG12 VAL 237 -3.787 -13.683 6.395 1.00 0.00 H +ATOM 3704 HG13 VAL 237 -2.396 -13.500 5.313 1.00 0.00 H +ATOM 3705 CG2 VAL 237 -0.436 -13.924 7.170 1.00 0.00 C +ATOM 3706 HG21 VAL 237 -0.341 -14.990 6.965 1.00 0.00 H +ATOM 3707 HG22 VAL 237 -0.045 -13.379 6.314 1.00 0.00 H +ATOM 3708 HG23 VAL 237 0.167 -13.699 8.050 1.00 0.00 H +ATOM 3709 C VAL 237 -1.384 -11.790 9.064 1.00 0.00 C +ATOM 3710 O VAL 237 -0.272 -11.262 9.090 1.00 0.00 O +ATOM 3711 N ASP 238 -2.058 -12.117 10.159 1.00 0.00 N +ATOM 3712 H ASP 238 -2.984 -12.511 10.086 1.00 0.00 H +ATOM 3713 CA ASP 238 -1.502 -11.913 11.488 1.00 0.00 C +ATOM 3714 HA ASP 238 -2.291 -12.118 12.199 1.00 0.00 H +ATOM 3715 CB ASP 238 -0.362 -12.906 11.748 1.00 0.00 C +ATOM 3716 HB2 ASP 238 0.401 -12.844 10.972 1.00 0.00 H +ATOM 3717 HB3 ASP 238 0.112 -12.673 12.703 1.00 0.00 H +ATOM 3718 CG ASP 238 -0.852 -14.335 11.878 1.00 0.00 C +ATOM 3719 OD1 ASP 238 -1.927 -14.542 12.482 1.00 0.00 O +ATOM 3720 OD2 ASP 238 -0.159 -15.253 11.388 1.00 0.00 O +ATOM 3721 C ASP 238 -1.022 -10.489 11.749 1.00 0.00 C +ATOM 3722 O ASP 238 0.113 -10.279 12.187 1.00 0.00 O +ATOM 3723 N ASN 239 -1.867 -9.508 11.457 1.00 0.00 N +ATOM 3724 H ASN 239 -2.787 -9.717 11.095 1.00 0.00 H +ATOM 3725 CA ASN 239 -1.501 -8.116 11.697 1.00 0.00 C +ATOM 3726 HA ASN 239 -0.417 -8.014 11.691 1.00 0.00 H +ATOM 3727 CB ASN 239 -2.042 -7.193 10.583 1.00 0.00 C +ATOM 3728 HB2 ASN 239 -1.835 -6.152 10.832 1.00 0.00 H +ATOM 3729 HB3 ASN 239 -1.513 -7.417 9.657 1.00 0.00 H +ATOM 3730 CG ASN 239 -3.525 -7.375 10.326 1.00 0.00 C +ATOM 3731 OD1 ASN 239 -4.138 -8.346 10.781 1.00 0.00 O +ATOM 3732 ND2 ASN 239 -4.109 -6.450 9.575 1.00 0.00 N +ATOM 3733 HD21 ASN 239 -5.088 -6.542 9.351 1.00 0.00 H +ATOM 3734 HD22 ASN 239 -3.565 -5.683 9.210 1.00 0.00 H +ATOM 3735 C ASN 239 -1.997 -7.681 13.087 1.00 0.00 C +ATOM 3736 O ASN 239 -2.613 -6.635 13.241 1.00 0.00 O +ATOM 3737 N TRP 240 -1.665 -8.469 14.101 1.00 0.00 N +ATOM 3738 H TRP 240 -1.120 -9.304 13.935 1.00 0.00 H +ATOM 3739 CA TRP 240 -2.098 -8.184 15.460 1.00 0.00 C +ATOM 3740 HA TRP 240 -2.581 -7.209 15.511 1.00 0.00 H +ATOM 3741 CB TRP 240 -3.134 -9.225 15.917 1.00 0.00 C +ATOM 3742 HB2 TRP 240 -3.340 -9.095 16.976 1.00 0.00 H +ATOM 3743 HB3 TRP 240 -4.059 -9.067 15.367 1.00 0.00 H +ATOM 3744 CG TRP 240 -2.706 -10.666 15.727 1.00 0.00 C +ATOM 3745 CD1 TRP 240 -2.870 -11.426 14.604 1.00 0.00 C +ATOM 3746 HD1 TRP 240 -3.364 -11.082 13.710 1.00 0.00 H +ATOM 3747 NE1 TRP 240 -2.343 -12.676 14.795 1.00 0.00 N +ATOM 3748 HE1 TRP 240 -2.315 -13.395 14.082 1.00 0.00 H +ATOM 3749 CE2 TRP 240 -1.822 -12.753 16.058 1.00 0.00 C +ATOM 3750 CZ2 TRP 240 -1.182 -13.816 16.708 1.00 0.00 C +ATOM 3751 HZ2 TRP 240 -1.022 -14.761 16.209 1.00 0.00 H +ATOM 3752 CH2 TRP 240 -0.756 -13.606 18.000 1.00 0.00 C +ATOM 3753 HH2 TRP 240 -0.251 -14.405 18.524 1.00 0.00 H +ATOM 3754 CZ3 TRP 240 -0.955 -12.372 18.648 1.00 0.00 C +ATOM 3755 HZ3 TRP 240 -0.602 -12.239 19.659 1.00 0.00 H +ATOM 3756 CE3 TRP 240 -1.593 -11.314 17.999 1.00 0.00 C +ATOM 3757 HE3 TRP 240 -1.747 -10.371 18.499 1.00 0.00 H +ATOM 3758 CD2 TRP 240 -2.036 -11.501 16.679 1.00 0.00 C +ATOM 3759 C TRP 240 -0.933 -8.153 16.437 1.00 0.00 C +ATOM 3760 O TRP 240 0.066 -8.840 16.245 1.00 0.00 O +ATOM 3761 N ARG 241 -1.086 -7.362 17.493 1.00 0.00 N +ATOM 3762 H ARG 241 -1.934 -6.818 17.581 1.00 0.00 H +ATOM 3763 CA ARG 241 -0.074 -7.218 18.532 1.00 0.00 C +ATOM 3764 HA ARG 241 0.884 -7.482 18.100 1.00 0.00 H +ATOM 3765 CB ARG 241 0.026 -5.751 18.972 1.00 0.00 C +ATOM 3766 HB2 ARG 241 0.194 -5.126 18.093 1.00 0.00 H +ATOM 3767 HB3 ARG 241 -0.930 -5.458 19.410 1.00 0.00 H +ATOM 3768 CG ARG 241 1.139 -5.472 19.982 1.00 0.00 C +ATOM 3769 HG2 ARG 241 1.139 -6.210 20.779 1.00 0.00 H +ATOM 3770 HG3 ARG 241 2.093 -5.516 19.459 1.00 0.00 H +ATOM 3771 CD ARG 241 0.983 -4.113 20.635 1.00 0.00 C +ATOM 3772 HD2 ARG 241 0.777 -3.359 19.879 1.00 0.00 H +ATOM 3773 HD3 ARG 241 0.136 -4.157 21.316 1.00 0.00 H +ATOM 3774 NE ARG 241 2.184 -3.744 21.375 1.00 0.00 N +ATOM 3775 HE ARG 241 2.986 -4.348 21.274 1.00 0.00 H +ATOM 3776 CZ ARG 241 2.306 -2.660 22.133 1.00 0.00 C +ATOM 3777 NH1 ARG 241 1.288 -1.819 22.277 1.00 0.00 N +ATOM 3778 HH11 ARG 241 0.393 -2.037 21.865 1.00 0.00 H +ATOM 3779 HH12 ARG 241 1.409 -0.969 22.806 1.00 0.00 H +ATOM 3780 NH2 ARG 241 3.471 -2.390 22.709 1.00 0.00 N +ATOM 3781 HH21 ARG 241 4.245 -3.030 22.618 1.00 0.00 H +ATOM 3782 HH22 ARG 241 3.566 -1.550 23.263 1.00 0.00 H +ATOM 3783 C ARG 241 -0.456 -8.080 19.735 1.00 0.00 C +ATOM 3784 O ARG 241 -1.632 -8.190 20.082 1.00 0.00 O +ATOM 3785 N PRO 242 0.532 -8.745 20.354 1.00 0.00 N +ATOM 3786 CD PRO 242 1.930 -8.841 19.892 1.00 0.00 C +ATOM 3787 HD2 PRO 242 2.543 -8.063 20.348 1.00 0.00 H +ATOM 3788 HD3 PRO 242 2.036 -8.854 18.811 1.00 0.00 H +ATOM 3789 CG PRO 242 2.325 -10.191 20.394 1.00 0.00 C +ATOM 3790 HG2 PRO 242 3.409 -10.295 20.450 1.00 0.00 H +ATOM 3791 HG3 PRO 242 1.893 -10.971 19.763 1.00 0.00 H +ATOM 3792 CB PRO 242 1.691 -10.213 21.762 1.00 0.00 C +ATOM 3793 HB2 PRO 242 2.276 -9.591 22.444 1.00 0.00 H +ATOM 3794 HB3 PRO 242 1.613 -11.229 22.150 1.00 0.00 H +ATOM 3795 CA PRO 242 0.310 -9.601 21.524 1.00 0.00 C +ATOM 3796 HA PRO 242 -0.421 -10.376 21.290 1.00 0.00 H +ATOM 3797 C PRO 242 -0.123 -8.770 22.743 1.00 0.00 C +ATOM 3798 O PRO 242 0.180 -7.575 22.829 1.00 0.00 O +ATOM 3799 N ALA 243 -0.798 -9.420 23.688 1.00 0.00 N +ATOM 3800 H ALA 243 -1.012 -10.398 23.564 1.00 0.00 H +ATOM 3801 CA ALA 243 -1.274 -8.762 24.908 1.00 0.00 C +ATOM 3802 HA ALA 243 -1.939 -7.951 24.629 1.00 0.00 H +ATOM 3803 CB ALA 243 -2.087 -9.747 25.758 1.00 0.00 C +ATOM 3804 HB1 ALA 243 -2.450 -9.245 26.655 1.00 0.00 H +ATOM 3805 HB2 ALA 243 -2.942 -10.107 25.185 1.00 0.00 H +ATOM 3806 HB3 ALA 243 -1.465 -10.594 26.049 1.00 0.00 H +ATOM 3807 C ALA 243 -0.122 -8.171 25.728 1.00 0.00 C +ATOM 3808 O ALA 243 0.941 -8.778 25.861 1.00 0.00 O +ATOM 3809 N GLN 244 -0.349 -6.976 26.260 1.00 0.00 N +ATOM 3810 H GLN 244 -1.258 -6.562 26.157 1.00 0.00 H +ATOM 3811 CA GLN 244 0.632 -6.257 27.058 1.00 0.00 C +ATOM 3812 HA GLN 244 1.609 -6.707 26.900 1.00 0.00 H +ATOM 3813 CB GLN 244 0.688 -4.798 26.602 1.00 0.00 C +ATOM 3814 HB2 GLN 244 -0.283 -4.328 26.765 1.00 0.00 H +ATOM 3815 HB3 GLN 244 1.416 -4.267 27.216 1.00 0.00 H +ATOM 3816 CG GLN 244 1.080 -4.617 25.147 1.00 0.00 C +ATOM 3817 HG2 GLN 244 0.252 -4.941 24.513 1.00 0.00 H +ATOM 3818 HG3 GLN 244 1.246 -3.563 24.943 1.00 0.00 H +ATOM 3819 CD GLN 244 2.341 -5.387 24.778 1.00 0.00 C +ATOM 3820 OE1 GLN 244 3.404 -5.185 25.362 1.00 0.00 O +ATOM 3821 NE2 GLN 244 2.219 -6.290 23.819 1.00 0.00 N +ATOM 3822 HE21 GLN 244 1.330 -6.408 23.364 1.00 0.00 H +ATOM 3823 HE22 GLN 244 3.013 -6.851 23.553 1.00 0.00 H +ATOM 3824 C GLN 244 0.273 -6.335 28.549 1.00 0.00 C +ATOM 3825 O GLN 244 -0.874 -6.604 28.905 1.00 0.00 O +ATOM 3826 N PRO 245 1.262 -6.156 29.440 1.00 0.00 N +ATOM 3827 CD PRO 245 2.701 -6.013 29.165 1.00 0.00 C +ATOM 3828 HD2 PRO 245 2.954 -4.963 29.011 1.00 0.00 H +ATOM 3829 HD3 PRO 245 3.040 -6.625 28.330 1.00 0.00 H +ATOM 3830 CG PRO 245 3.312 -6.529 30.446 1.00 0.00 C +ATOM 3831 HG2 PRO 245 4.335 -6.174 30.572 1.00 0.00 H +ATOM 3832 HG3 PRO 245 3.274 -7.620 30.474 1.00 0.00 H +ATOM 3833 CB PRO 245 2.389 -5.943 31.481 1.00 0.00 C +ATOM 3834 HB2 PRO 245 2.579 -4.872 31.573 1.00 0.00 H +ATOM 3835 HB3 PRO 245 2.508 -6.432 32.448 1.00 0.00 H +ATOM 3836 CA PRO 245 1.010 -6.214 30.886 1.00 0.00 C +ATOM 3837 HA PRO 245 0.677 -7.217 31.157 1.00 0.00 H +ATOM 3838 C PRO 245 0.003 -5.163 31.332 1.00 0.00 C +ATOM 3839 O PRO 245 0.142 -3.982 31.014 1.00 0.00 O +ATOM 3840 N LEU 246 -0.998 -5.597 32.091 1.00 0.00 N +ATOM 3841 H LEU 246 -1.073 -6.579 32.314 1.00 0.00 H +ATOM 3842 CA LEU 246 -2.030 -4.692 32.580 1.00 0.00 C +ATOM 3843 HA LEU 246 -2.475 -4.218 31.706 1.00 0.00 H +ATOM 3844 CB LEU 246 -3.122 -5.487 33.307 1.00 0.00 C +ATOM 3845 HB2 LEU 246 -3.369 -6.351 32.686 1.00 0.00 H +ATOM 3846 HB3 LEU 246 -2.692 -5.874 34.232 1.00 0.00 H +ATOM 3847 CG LEU 246 -4.439 -4.778 33.648 1.00 0.00 C +ATOM 3848 HG LEU 246 -4.224 -3.933 34.300 1.00 0.00 H +ATOM 3849 CD1 LEU 246 -5.136 -4.270 32.400 1.00 0.00 C +ATOM 3850 HD11 LEU 246 -6.095 -3.829 32.670 1.00 0.00 H +ATOM 3851 HD12 LEU 246 -4.538 -3.496 31.921 1.00 0.00 H +ATOM 3852 HD13 LEU 246 -5.303 -5.088 31.698 1.00 0.00 H +ATOM 3853 CD2 LEU 246 -5.347 -5.744 34.392 1.00 0.00 C +ATOM 3854 HD21 LEU 246 -6.275 -5.243 34.670 1.00 0.00 H +ATOM 3855 HD22 LEU 246 -5.584 -6.604 33.764 1.00 0.00 H +ATOM 3856 HD23 LEU 246 -4.858 -6.089 35.303 1.00 0.00 H +ATOM 3857 C LEU 246 -1.463 -3.593 33.487 1.00 0.00 C +ATOM 3858 O LEU 246 -1.963 -2.469 33.494 1.00 0.00 O +ATOM 3859 N LYS 247 -0.400 -3.915 34.222 1.00 0.00 N +ATOM 3860 H LYS 247 -0.028 -4.852 34.172 1.00 0.00 H +ATOM 3861 CA LYS 247 0.238 -2.964 35.140 1.00 0.00 C +ATOM 3862 HA LYS 247 1.004 -3.500 35.702 1.00 0.00 H +ATOM 3863 CB LYS 247 0.936 -1.837 34.363 1.00 0.00 C +ATOM 3864 HB2 LYS 247 0.231 -1.268 33.757 1.00 0.00 H +ATOM 3865 HB3 LYS 247 1.386 -1.155 35.086 1.00 0.00 H +ATOM 3866 CG LYS 247 2.080 -2.330 33.487 1.00 0.00 C +ATOM 3867 HG2 LYS 247 2.645 -3.079 34.043 1.00 0.00 H +ATOM 3868 HG3 LYS 247 1.686 -2.792 32.586 1.00 0.00 H +ATOM 3869 CD LYS 247 3.024 -1.212 33.113 1.00 0.00 C +ATOM 3870 HD2 LYS 247 2.427 -0.665 32.404 1.00 0.00 H +ATOM 3871 HD3 LYS 247 3.313 -0.625 33.984 1.00 0.00 H +ATOM 3872 CE LYS 247 4.245 -1.758 32.394 1.00 0.00 C +ATOM 3873 HE2 LYS 247 4.693 -2.533 33.017 1.00 0.00 H +ATOM 3874 HE3 LYS 247 3.938 -2.201 31.445 1.00 0.00 H +ATOM 3875 NZ LYS 247 5.266 -0.703 32.147 1.00 0.00 N +ATOM 3876 HZ1 LYS 247 5.488 -0.216 33.008 1.00 0.00 H +ATOM 3877 HZ2 LYS 247 6.108 -1.103 31.762 1.00 0.00 H +ATOM 3878 HZ3 LYS 247 4.901 -0.021 31.496 1.00 0.00 H +ATOM 3879 C LYS 247 -0.751 -2.407 36.178 1.00 0.00 C +ATOM 3880 O LYS 247 -1.557 -3.162 36.731 1.00 0.00 O +ATOM 3881 N ASN 248 -0.691 -1.110 36.462 1.00 0.00 N +ATOM 3882 H ASN 248 -0.017 -0.511 36.009 1.00 0.00 H +ATOM 3883 CA ASN 248 -1.605 -0.530 37.444 1.00 0.00 C +ATOM 3884 HA ASN 248 -1.881 -1.293 38.174 1.00 0.00 H +ATOM 3885 CB ASN 248 -0.936 0.605 38.230 1.00 0.00 C +ATOM 3886 HB2 ASN 248 -0.167 1.082 37.620 1.00 0.00 H +ATOM 3887 HB3 ASN 248 -1.645 1.381 38.515 1.00 0.00 H +ATOM 3888 CG ASN 248 -0.325 0.124 39.542 1.00 0.00 C +ATOM 3889 OD1 ASN 248 0.872 -0.170 39.616 1.00 0.00 O +ATOM 3890 ND2 ASN 248 -1.149 0.037 40.584 1.00 0.00 N +ATOM 3891 HD21 ASN 248 -0.788 -0.288 41.469 1.00 0.00 H +ATOM 3892 HD22 ASN 248 -2.116 0.306 40.486 1.00 0.00 H +ATOM 3893 C ASN 248 -2.903 -0.056 36.814 1.00 0.00 C +ATOM 3894 O ASN 248 -3.204 1.148 36.805 1.00 0.00 O +ATOM 3895 N ARG 249 -3.665 -1.008 36.283 1.00 0.00 N +ATOM 3896 H ARG 249 -3.363 -1.973 36.323 1.00 0.00 H +ATOM 3897 CA ARG 249 -4.937 -0.710 35.638 1.00 0.00 C +ATOM 3898 HA ARG 249 -5.291 0.269 35.965 1.00 0.00 H +ATOM 3899 CB ARG 249 -4.780 -0.669 34.113 1.00 0.00 C +ATOM 3900 HB2 ARG 249 -4.278 -1.577 33.789 1.00 0.00 H +ATOM 3901 HB3 ARG 249 -5.775 -0.673 33.664 1.00 0.00 H +ATOM 3902 CG ARG 249 -4.056 0.565 33.598 1.00 0.00 C +ATOM 3903 HG2 ARG 249 -4.631 1.454 33.859 1.00 0.00 H +ATOM 3904 HG3 ARG 249 -3.070 0.638 34.057 1.00 0.00 H +ATOM 3905 CD ARG 249 -3.882 0.509 32.094 1.00 0.00 C +ATOM 3906 HD2 ARG 249 -4.866 0.383 31.643 1.00 0.00 H +ATOM 3907 HD3 ARG 249 -3.452 1.450 31.755 1.00 0.00 H +ATOM 3908 NE ARG 249 -3.019 -0.599 31.681 1.00 0.00 N +ATOM 3909 HE ARG 249 -2.513 -1.081 32.410 1.00 0.00 H +ATOM 3910 CZ ARG 249 -2.817 -0.973 30.419 1.00 0.00 C +ATOM 3911 NH1 ARG 249 -3.421 -0.339 29.417 1.00 0.00 N +ATOM 3912 HH11 ARG 249 -4.045 0.430 29.618 1.00 0.00 H +ATOM 3913 HH12 ARG 249 -3.235 -0.622 28.467 1.00 0.00 H +ATOM 3914 NH2 ARG 249 -1.976 -1.961 30.158 1.00 0.00 N +ATOM 3915 HH21 ARG 249 -1.475 -2.414 30.910 1.00 0.00 H +ATOM 3916 HH22 ARG 249 -1.804 -2.242 29.203 1.00 0.00 H +ATOM 3917 C ARG 249 -6.009 -1.720 36.018 1.00 0.00 C +ATOM 3918 O ARG 249 -5.727 -2.895 36.244 1.00 0.00 O +ATOM 3919 N GLN 250 -7.241 -1.237 36.112 1.00 0.00 N +ATOM 3920 H GLN 250 -7.413 -0.262 35.916 1.00 0.00 H +ATOM 3921 CA GLN 250 -8.374 -2.075 36.451 1.00 0.00 C +ATOM 3922 HA GLN 250 -8.056 -3.098 36.658 1.00 0.00 H +ATOM 3923 CB GLN 250 -9.100 -1.533 37.688 1.00 0.00 C +ATOM 3924 HB2 GLN 250 -8.369 -1.407 38.488 1.00 0.00 H +ATOM 3925 HB3 GLN 250 -9.520 -0.552 37.458 1.00 0.00 H +ATOM 3926 CG GLN 250 -10.208 -2.447 38.202 1.00 0.00 C +ATOM 3927 HG2 GLN 250 -10.967 -2.576 37.430 1.00 0.00 H +ATOM 3928 HG3 GLN 250 -9.784 -3.429 38.421 1.00 0.00 H +ATOM 3929 CD GLN 250 -10.893 -1.893 39.439 1.00 0.00 C +ATOM 3930 OE1 GLN 250 -11.554 -0.853 39.385 1.00 0.00 O +ATOM 3931 NE2 GLN 250 -10.745 -2.589 40.563 1.00 0.00 N +ATOM 3932 HE21 GLN 250 -11.149 -2.241 41.419 1.00 0.00 H +ATOM 3933 HE22 GLN 250 -10.200 -3.439 40.562 1.00 0.00 H +ATOM 3934 C GLN 250 -9.318 -2.072 35.265 1.00 0.00 C +ATOM 3935 O GLN 250 -9.512 -1.040 34.622 1.00 0.00 O +ATOM 3936 N ILE 251 -9.832 -3.246 34.929 1.00 0.00 N +ATOM 3937 H ILE 251 -9.610 -4.071 35.468 1.00 0.00 H +ATOM 3938 CA ILE 251 -10.773 -3.380 33.828 1.00 0.00 C +ATOM 3939 HA ILE 251 -10.685 -2.537 33.141 1.00 0.00 H +ATOM 3940 CB ILE 251 -10.549 -4.690 33.019 1.00 0.00 C +ATOM 3941 HB ILE 251 -10.627 -5.545 33.694 1.00 0.00 H +ATOM 3942 CG2 ILE 251 -11.619 -4.831 31.934 1.00 0.00 C +ATOM 3943 HG21 ILE 251 -11.476 -5.749 31.365 1.00 0.00 H +ATOM 3944 HG22 ILE 251 -12.613 -4.892 32.377 1.00 0.00 H +ATOM 3945 HG23 ILE 251 -11.582 -3.978 31.255 1.00 0.00 H +ATOM 3946 CG1 ILE 251 -9.145 -4.686 32.388 1.00 0.00 C +ATOM 3947 HG12 ILE 251 -9.012 -3.796 31.774 1.00 0.00 H +ATOM 3948 HG13 ILE 251 -8.409 -4.649 33.192 1.00 0.00 H +ATOM 3949 CD1 ILE 251 -8.823 -5.908 31.548 1.00 0.00 C +ATOM 3950 HD11 ILE 251 -7.744 -5.992 31.413 1.00 0.00 H +ATOM 3951 HD12 ILE 251 -9.185 -6.812 32.039 1.00 0.00 H +ATOM 3952 HD13 ILE 251 -9.282 -5.807 30.568 1.00 0.00 H +ATOM 3953 C ILE 251 -12.161 -3.386 34.452 1.00 0.00 C +ATOM 3954 O ILE 251 -12.443 -4.166 35.359 1.00 0.00 O +ATOM 3955 N LYS 252 -12.998 -2.460 34.016 1.00 0.00 N +ATOM 3956 H LYS 252 -12.715 -1.828 33.278 1.00 0.00 H +ATOM 3957 CA LYS 252 -14.353 -2.368 34.528 1.00 0.00 C +ATOM 3958 HA LYS 252 -14.428 -2.903 35.471 1.00 0.00 H +ATOM 3959 CB LYS 252 -14.695 -0.904 34.800 1.00 0.00 C +ATOM 3960 HB2 LYS 252 -14.664 -0.352 33.860 1.00 0.00 H +ATOM 3961 HB3 LYS 252 -15.713 -0.853 35.191 1.00 0.00 H +ATOM 3962 CG LYS 252 -13.756 -0.247 35.786 1.00 0.00 C +ATOM 3963 HG2 LYS 252 -13.828 -0.809 36.717 1.00 0.00 H +ATOM 3964 HG3 LYS 252 -12.726 -0.300 35.430 1.00 0.00 H +ATOM 3965 CD LYS 252 -14.107 1.210 35.999 1.00 0.00 C +ATOM 3966 HD2 LYS 252 -13.851 1.784 35.107 1.00 0.00 H +ATOM 3967 HD3 LYS 252 -15.178 1.307 36.175 1.00 0.00 H +ATOM 3968 CE LYS 252 -13.358 1.778 37.199 1.00 0.00 C +ATOM 3969 HE2 LYS 252 -12.287 1.756 36.993 1.00 0.00 H +ATOM 3970 HE3 LYS 252 -13.665 2.815 37.344 1.00 0.00 H +ATOM 3971 NZ LYS 252 -13.636 1.001 38.454 1.00 0.00 N +ATOM 3972 HZ1 LYS 252 -13.324 0.046 38.342 1.00 0.00 H +ATOM 3973 HZ2 LYS 252 -13.146 1.422 39.231 1.00 0.00 H +ATOM 3974 HZ3 LYS 252 -14.632 1.016 38.634 1.00 0.00 H +ATOM 3975 C LYS 252 -15.346 -2.979 33.536 1.00 0.00 C +ATOM 3976 O LYS 252 -15.159 -2.898 32.323 1.00 0.00 O +ATOM 3977 N ALA 253 -16.384 -3.614 34.057 1.00 0.00 N +ATOM 3978 H ALA 253 -16.508 -3.648 35.058 1.00 0.00 H +ATOM 3979 CA ALA 253 -17.401 -4.224 33.218 1.00 0.00 C +ATOM 3980 HA ALA 253 -17.142 -4.147 32.163 1.00 0.00 H +ATOM 3981 CB ALA 253 -17.532 -5.701 33.546 1.00 0.00 C +ATOM 3982 HB1 ALA 253 -18.258 -6.160 32.874 1.00 0.00 H +ATOM 3983 HB2 ALA 253 -16.573 -6.201 33.427 1.00 0.00 H +ATOM 3984 HB3 ALA 253 -17.873 -5.831 34.574 1.00 0.00 H +ATOM 3985 C ALA 253 -18.730 -3.501 33.445 1.00 0.00 C +ATOM 3986 O ALA 253 -19.035 -3.070 34.565 1.00 0.00 O +ATOM 3987 N SER 254 -19.503 -3.339 32.376 1.00 0.00 N +ATOM 3988 H SER 254 -19.209 -3.693 31.476 1.00 0.00 H +ATOM 3989 CA SER 254 -20.802 -2.676 32.464 1.00 0.00 C +ATOM 3990 HA SER 254 -20.761 -1.865 33.192 1.00 0.00 H +ATOM 3991 CB SER 254 -21.207 -2.097 31.097 1.00 0.00 C +ATOM 3992 HB2 SER 254 -22.116 -1.505 31.205 1.00 0.00 H +ATOM 3993 HB3 SER 254 -20.408 -1.447 30.743 1.00 0.00 H +ATOM 3994 OG SER 254 -21.431 -3.127 30.136 1.00 0.00 O +ATOM 3995 HG SER 254 -22.240 -3.589 30.378 1.00 0.00 H +ATOM 3996 C SER 254 -21.859 -3.685 32.899 1.00 0.00 C +ATOM 3997 O SER 254 -23.040 -3.366 32.927 1.00 0.00 O +ATOM 3998 N PHE 255 -21.424 -4.904 33.211 1.00 0.00 N +ATOM 3999 H PHE 255 -20.437 -5.110 33.188 1.00 0.00 H +ATOM 4000 CA PHE 255 -22.319 -5.984 33.604 1.00 0.00 C +ATOM 4001 HA PHE 255 -23.238 -5.568 34.018 1.00 0.00 H +ATOM 4002 CB PHE 255 -22.676 -6.822 32.365 1.00 0.00 C +ATOM 4003 HB2 PHE 255 -23.381 -7.629 32.574 1.00 0.00 H +ATOM 4004 HB3 PHE 255 -23.208 -6.165 31.674 1.00 0.00 H +ATOM 4005 CG PHE 255 -21.473 -7.359 31.633 1.00 0.00 C +ATOM 4006 CD1 PHE 255 -20.751 -6.545 30.761 1.00 0.00 C +ATOM 4007 HD1 PHE 255 -21.090 -5.546 30.559 1.00 0.00 H +ATOM 4008 CE1 PHE 255 -19.584 -7.005 30.149 1.00 0.00 C +ATOM 4009 HE1 PHE 255 -19.045 -6.370 29.464 1.00 0.00 H +ATOM 4010 CZ PHE 255 -19.126 -8.293 30.402 1.00 0.00 C +ATOM 4011 HZ PHE 255 -18.238 -8.655 29.916 1.00 0.00 H +ATOM 4012 CE2 PHE 255 -19.840 -9.120 31.264 1.00 0.00 C +ATOM 4013 HE2 PHE 255 -19.490 -10.121 31.468 1.00 0.00 H +ATOM 4014 CD2 PHE 255 -21.012 -8.650 31.875 1.00 0.00 C +ATOM 4015 HD2 PHE 255 -21.544 -9.288 32.566 1.00 0.00 H +ATOM 4016 C PHE 255 -21.904 -6.943 34.449 1.00 0.00 C +ATOM 4017 O PHE 255 -20.711 -6.874 34.751 1.00 0.00 O +ATOM 4018 OXT PHE 255 -22.681 -7.814 34.834 1.00 0.00 O +TER +HETATM 2032 ZN ZN A 262 -6.666 -1.692 15.446 1.00 12.06 ZN +TER +HETATM 2033 C1 MNS A 862 -5.267 2.011 15.709 1.00 22.31 C +HETATM 2034 C2 MNS A 862 -4.551 1.523 14.598 1.00 21.67 C +HETATM 2035 C3 MNS A 862 -4.085 2.433 13.654 1.00 25.76 C +HETATM 2036 C4 MNS A 862 -4.327 3.804 13.810 1.00 25.44 C +HETATM 2037 C4A MNS A 862 -5.037 4.365 14.897 1.00 24.27 C +HETATM 2038 C5 MNS A 862 -5.294 5.766 15.074 1.00 27.90 C +HETATM 2039 C6 MNS A 862 -6.016 6.186 16.207 1.00 27.17 C +HETATM 2040 C7 MNS A 862 -6.491 5.276 17.166 1.00 26.56 C +HETATM 2041 C8 MNS A 862 -6.233 3.905 16.983 1.00 25.33 C +HETATM 2042 C8A MNS A 862 -5.513 3.424 15.865 1.00 23.52 C +HETATM 2043 N MNS A 862 -4.782 6.764 14.034 1.00 32.13 N +HETATM 2044 CM1 MNS A 862 -3.576 6.860 14.110 1.00 32.18 C +HETATM 2045 CM2 MNS A 862 -5.469 6.622 12.900 1.00 31.73 C +HETATM 2046 S MNS A 862 -5.860 0.929 16.897 1.00 18.63 S +HETATM 2047 O1S MNS A 862 -7.349 1.047 16.967 1.00 19.48 O +HETATM 2048 O2S MNS A 862 -5.251 1.273 18.220 1.00 16.47 O +HETATM 2049 N3S MNS A 862 -5.486 -0.470 16.524 1.00 13.43 N +HETATM 0 HN31 MNS A 862 -5.040 -0.618 15.804 1.00 13.43 H new +HETATM 0 HM23 MNS A 862 -5.355 5.720 12.563 1.00 31.73 H new +HETATM 0 HM22 MNS A 862 -6.410 6.787 13.069 1.00 31.73 H new +HETATM 0 HM21 MNS A 862 -5.143 7.256 12.242 1.00 31.73 H new +HETATM 0 HM13 MNS A 862 -3.331 7.169 14.996 1.00 32.18 H new +HETATM 0 HM12 MNS A 862 -3.171 5.994 13.947 1.00 32.18 H new +HETATM 0 HM11 MNS A 862 -3.259 7.494 13.448 1.00 32.18 H new +HETATM 0 H8 MNS A 862 -6.558 3.272 17.642 1.00 25.33 H new +HETATM 0 H7 MNS A 862 -6.987 5.587 17.939 1.00 26.56 H new +HETATM 0 H6 MNS A 862 -6.191 7.132 16.329 1.00 27.17 H new +HETATM 0 H4 MNS A 862 -3.986 4.406 13.130 1.00 25.44 H new +HETATM 0 H3 MNS A 862 -3.589 2.116 12.883 1.00 25.76 H new +HETATM 0 H2 MNS A 862 -4.386 0.573 14.493 1.00 21.67 H new diff --git a/examples/parmfit/4ZF6_H_renum.pdb b/examples/parmfit/4ZF6_H_renum.pdb new file mode 100644 index 00000000..23d3742a --- /dev/null +++ b/examples/parmfit/4ZF6_H_renum.pdb @@ -0,0 +1,7516 @@ +ATOM 1 N THR 1 -15.542 19.331 59.719 1.00 0.00 N +ATOM 2 CA THR 1 -15.658 17.971 59.210 1.00 0.00 C +ATOM 3 C THR 1 -16.870 17.831 58.285 1.00 0.00 C +ATOM 4 O THR 1 -16.798 18.216 57.119 1.00 0.00 O +ATOM 5 CB THR 1 -15.729 16.945 60.366 1.00 0.00 C +ATOM 6 CG2 THR 1 -15.560 15.509 59.862 1.00 0.00 C +ATOM 7 OG1 THR 1 -14.686 17.229 61.305 1.00 0.00 O +ATOM 8 HA THR 1 -14.764 17.753 58.625 1.00 0.00 H +ATOM 9 HB THR 1 -16.677 17.037 60.896 1.00 0.00 H +ATOM 10 HG1 THR 1 -14.699 16.553 61.988 1.00 0.00 H +ATOM 11 HG21 THR 1 -15.755 14.813 60.678 1.00 0.00 H +ATOM 12 HG22 THR 1 -16.243 15.297 59.047 1.00 0.00 H +ATOM 13 HG23 THR 1 -14.541 15.358 59.502 1.00 0.00 H +ATOM 14 H1 THR 1 -14.740 19.388 60.332 1.00 0.00 H +ATOM 15 H2 THR 1 -15.425 19.970 58.945 1.00 0.00 H +ATOM 16 H3 THR 1 -16.376 19.577 60.234 1.00 0.00 H +ATOM 17 N ILE 2 -17.987 17.319 58.794 1.00 0.00 N +ATOM 18 CA ILE 2 -19.025 16.799 57.906 1.00 0.00 C +ATOM 19 C ILE 2 -20.053 17.829 57.421 1.00 0.00 C +ATOM 20 O ILE 2 -20.459 18.733 58.153 1.00 0.00 O +ATOM 21 CB ILE 2 -19.742 15.610 58.579 1.00 0.00 C +ATOM 22 CG1 ILE 2 -19.073 14.322 58.096 1.00 0.00 C +ATOM 23 CG2 ILE 2 -21.239 15.611 58.289 1.00 0.00 C +ATOM 24 CD1 ILE 2 -19.708 13.108 58.581 1.00 0.00 C +ATOM 25 H ILE 2 -18.040 17.070 59.770 1.00 0.00 H +ATOM 26 HA ILE 2 -18.533 16.421 57.016 1.00 0.00 H +ATOM 27 HB ILE 2 -19.626 15.683 59.663 1.00 0.00 H +ATOM 28 HG12 ILE 2 -19.059 14.295 57.013 1.00 0.00 H +ATOM 29 HG13 ILE 2 -18.041 14.310 58.433 1.00 0.00 H +ATOM 30 HG21 ILE 2 -21.724 14.801 58.833 1.00 0.00 H +ATOM 31 HG22 ILE 2 -21.727 16.511 58.662 1.00 0.00 H +ATOM 32 HG23 ILE 2 -21.438 15.470 57.226 1.00 0.00 H +ATOM 33 HD11 ILE 2 -19.107 12.249 58.284 1.00 0.00 H +ATOM 34 HD12 ILE 2 -19.770 13.129 59.670 1.00 0.00 H +ATOM 35 HD13 ILE 2 -20.702 12.991 58.165 1.00 0.00 H +ATOM 36 N LYS 3 -20.434 17.688 56.153 1.00 0.00 N +ATOM 37 CA LYS 3 -21.415 18.557 55.516 1.00 0.00 C +ATOM 38 C LYS 3 -22.186 17.787 54.443 1.00 0.00 C +ATOM 39 O LYS 3 -21.776 16.702 54.030 1.00 0.00 O +ATOM 40 CB LYS 3 -20.725 19.784 54.922 1.00 0.00 C +ATOM 41 CG LYS 3 -19.758 19.462 53.805 1.00 0.00 C +ATOM 42 CD LYS 3 -18.823 20.628 53.524 1.00 0.00 C +ATOM 43 CE LYS 3 -17.918 20.904 54.721 1.00 0.00 C +ATOM 44 NZ LYS 3 -16.860 21.913 54.421 1.00 0.00 N1+ +ATOM 45 H LYS 3 -20.062 16.927 55.601 1.00 0.00 H +ATOM 46 HA LYS 3 -22.134 18.895 56.263 1.00 0.00 H +ATOM 47 HB2 LYS 3 -21.482 20.470 54.540 1.00 0.00 H +ATOM 48 HB3 LYS 3 -20.223 20.288 55.745 1.00 0.00 H +ATOM 49 HG2 LYS 3 -19.174 18.595 54.084 1.00 0.00 H +ATOM 50 HG3 LYS 3 -20.317 19.225 52.899 1.00 0.00 H +ATOM 51 HD2 LYS 3 -18.203 20.368 52.664 1.00 0.00 H +ATOM 52 HD3 LYS 3 -19.403 21.520 53.281 1.00 0.00 H +ATOM 53 HE2 LYS 3 -18.520 21.270 55.552 1.00 0.00 H +ATOM 54 HE3 LYS 3 -17.442 19.971 55.022 1.00 0.00 H +ATOM 55 HZ1 LYS 3 -17.277 22.773 54.096 1.00 0.00 H +ATOM 56 HZ2 LYS 3 -16.300 22.083 55.243 1.00 0.00 H +ATOM 57 HZ3 LYS 3 -16.247 21.546 53.701 1.00 0.00 H +ATOM 58 N GLU 4 -23.308 18.341 54.001 1.00 0.00 N +ATOM 59 CA GLU 4 -24.178 17.628 53.074 1.00 0.00 C +ATOM 60 C GLU 4 -23.823 17.914 51.619 1.00 0.00 C +ATOM 61 O GLU 4 -23.177 18.914 51.300 1.00 0.00 O +ATOM 62 CB GLU 4 -25.642 17.976 53.341 1.00 0.00 C +ATOM 63 CG GLU 4 -26.060 19.338 52.827 1.00 0.00 C +ATOM 64 CD GLU 4 -27.508 19.654 53.140 1.00 0.00 C +ATOM 65 OE1 GLU 4 -28.076 19.014 54.051 1.00 0.00 O +ATOM 66 OE2 GLU 4 -28.079 20.538 52.469 1.00 0.00 O1- +ATOM 67 H GLU 4 -23.605 19.242 54.345 1.00 0.00 H +ATOM 68 HA GLU 4 -24.076 16.556 53.247 1.00 0.00 H +ATOM 69 HB2 GLU 4 -26.268 17.225 52.857 1.00 0.00 H +ATOM 70 HB3 GLU 4 -25.818 17.918 54.416 1.00 0.00 H +ATOM 71 HG2 GLU 4 -25.429 20.104 53.281 1.00 0.00 H +ATOM 72 HG3 GLU 4 -25.936 19.381 51.744 1.00 0.00 H +ATOM 73 N MET 5 -24.264 17.022 50.741 1.00 0.00 N +ATOM 74 CA MET 5 -23.872 17.045 49.341 1.00 0.00 C +ATOM 75 C MET 5 -24.902 17.759 48.474 1.00 0.00 C +ATOM 76 O MET 5 -26.101 17.489 48.581 1.00 0.00 O +ATOM 77 CB MET 5 -23.669 15.614 48.847 1.00 0.00 C +ATOM 78 CG MET 5 -22.959 15.485 47.520 1.00 0.00 C +ATOM 79 SD MET 5 -22.738 13.748 47.087 1.00 0.00 S +ATOM 80 CE MET 5 -21.987 13.100 48.577 1.00 0.00 C +ATOM 81 H MET 5 -24.841 16.258 51.059 1.00 0.00 H +ATOM 82 HA MET 5 -22.902 17.533 49.288 1.00 0.00 H +ATOM 83 HB2 MET 5 -23.074 15.124 49.615 1.00 0.00 H +ATOM 84 HB3 MET 5 -24.634 15.108 48.789 1.00 0.00 H +ATOM 85 HG2 MET 5 -23.542 15.974 46.742 1.00 0.00 H +ATOM 86 HG3 MET 5 -21.981 15.962 47.587 1.00 0.00 H +ATOM 87 HE1 MET 5 -21.553 12.123 48.363 1.00 0.00 H +ATOM 88 HE2 MET 5 -21.199 13.772 48.917 1.00 0.00 H +ATOM 89 HE3 MET 5 -22.738 12.984 49.358 1.00 0.00 H +ATOM 90 N PRO 6 -24.440 18.678 47.613 1.00 0.00 N +ATOM 91 CA PRO 6 -25.343 19.351 46.671 1.00 0.00 C +ATOM 92 C PRO 6 -25.917 18.372 45.649 1.00 0.00 C +ATOM 93 O PRO 6 -25.279 17.370 45.321 1.00 0.00 O +ATOM 94 CB PRO 6 -24.444 20.392 45.996 1.00 0.00 C +ATOM 95 CG PRO 6 -23.062 19.849 46.143 1.00 0.00 C +ATOM 96 CD PRO 6 -23.045 19.126 47.461 1.00 0.00 C +ATOM 97 HA PRO 6 -26.152 19.851 47.206 1.00 0.00 H +ATOM 98 HB2 PRO 6 -24.712 20.552 44.952 1.00 0.00 H +ATOM 99 HB3 PRO 6 -24.517 21.334 46.542 1.00 0.00 H +ATOM 100 HG2 PRO 6 -22.910 19.133 45.339 1.00 0.00 H +ATOM 101 HG3 PRO 6 -22.308 20.635 46.102 1.00 0.00 H +ATOM 102 HD2 PRO 6 -22.342 18.295 47.411 1.00 0.00 H +ATOM 103 HD3 PRO 6 -22.786 19.812 48.268 1.00 0.00 H +ATOM 104 N GLN 7 -27.118 18.658 45.162 1.00 0.00 N +ATOM 105 CA GLN 7 -27.777 17.782 44.207 1.00 0.00 C +ATOM 106 C GLN 7 -28.583 18.615 43.223 1.00 0.00 C +ATOM 107 O GLN 7 -29.384 19.454 43.630 1.00 0.00 O +ATOM 108 CB GLN 7 -28.676 16.775 44.930 1.00 0.00 C +ATOM 109 CG GLN 7 -29.359 15.769 44.018 1.00 0.00 C +ATOM 110 CD GLN 7 -30.271 14.819 44.772 1.00 0.00 C +ATOM 111 NE2 GLN 7 -30.837 13.852 44.059 1.00 0.00 N +ATOM 112 OE1 GLN 7 -30.467 14.953 45.981 1.00 0.00 O +ATOM 113 H GLN 7 -27.609 19.484 45.473 1.00 0.00 H +ATOM 114 HA GLN 7 -27.005 17.211 43.700 1.00 0.00 H +ATOM 115 HB2 GLN 7 -28.078 16.239 45.666 1.00 0.00 H +ATOM 116 HB3 GLN 7 -29.444 17.333 45.470 1.00 0.00 H +ATOM 117 HG2 GLN 7 -29.956 16.288 43.270 1.00 0.00 H +ATOM 118 HG3 GLN 7 -28.640 15.171 43.515 1.00 0.00 H +ATOM 119 HE21 GLN 7 -31.468 13.204 44.511 1.00 0.00 H +ATOM 120 HE22 GLN 7 -30.636 13.772 43.072 1.00 0.00 H +ATOM 121 N PRO 8 -28.368 18.388 41.919 1.00 0.00 N +ATOM 122 CA PRO 8 -29.053 19.141 40.863 1.00 0.00 C +ATOM 123 C PRO 8 -30.558 18.891 40.844 1.00 0.00 C +ATOM 124 O PRO 8 -31.056 18.068 41.615 1.00 0.00 O +ATOM 125 CB PRO 8 -28.397 18.621 39.581 1.00 0.00 C +ATOM 126 CG PRO 8 -27.893 17.262 39.939 1.00 0.00 C +ATOM 127 CD PRO 8 -27.458 17.368 41.368 1.00 0.00 C +ATOM 128 HA PRO 8 -28.860 20.209 40.969 1.00 0.00 H +ATOM 129 HB2 PRO 8 -29.078 18.602 38.738 1.00 0.00 H +ATOM 130 HB3 PRO 8 -27.547 19.259 39.335 1.00 0.00 H +ATOM 131 HG2 PRO 8 -28.704 16.541 39.859 1.00 0.00 H +ATOM 132 HG3 PRO 8 -27.068 16.957 39.296 1.00 0.00 H +ATOM 133 HD2 PRO 8 -27.630 16.420 41.849 1.00 0.00 H +ATOM 134 HD3 PRO 8 -26.419 17.686 41.443 1.00 0.00 H +ATOM 135 N LYS 9 -31.259 19.597 39.960 1.00 0.00 N +ATOM 136 CA LYS 9 -32.718 19.549 39.872 1.00 0.00 C +ATOM 137 C LYS 9 -33.273 18.127 39.813 1.00 0.00 C +ATOM 138 O LYS 9 -32.773 17.283 39.067 1.00 0.00 O +ATOM 139 CB LYS 9 -33.191 20.334 38.645 1.00 0.00 C +ATOM 140 CG LYS 9 -34.701 20.387 38.468 1.00 0.00 C +ATOM 141 CD LYS 9 -35.335 21.347 39.454 1.00 0.00 C +ATOM 142 CE LYS 9 -36.828 21.470 39.218 1.00 0.00 C +ATOM 143 NZ LYS 9 -37.438 22.514 40.092 1.00 0.00 N1+ +ATOM 144 H LYS 9 -30.772 20.239 39.352 1.00 0.00 H +ATOM 145 HA LYS 9 -33.109 20.035 40.767 1.00 0.00 H +ATOM 146 HB2 LYS 9 -32.795 21.350 38.689 1.00 0.00 H +ATOM 147 HB3 LYS 9 -32.771 19.859 37.758 1.00 0.00 H +ATOM 148 HG2 LYS 9 -34.902 20.762 37.464 1.00 0.00 H +ATOM 149 HG3 LYS 9 -35.155 19.400 38.548 1.00 0.00 H +ATOM 150 HD2 LYS 9 -35.169 20.994 40.472 1.00 0.00 H +ATOM 151 HD3 LYS 9 -34.877 22.331 39.340 1.00 0.00 H +ATOM 152 HE2 LYS 9 -37.003 21.731 38.173 1.00 0.00 H +ATOM 153 HE3 LYS 9 -37.298 20.505 39.419 1.00 0.00 H +ATOM 154 HZ1 LYS 9 -37.040 23.418 39.878 1.00 0.00 H +ATOM 155 HZ2 LYS 9 -38.436 22.554 39.934 1.00 0.00 H +ATOM 156 HZ3 LYS 9 -37.265 22.289 41.062 1.00 0.00 H +ATOM 157 N THR 10 -34.303 17.869 40.613 1.00 0.00 N +ATOM 158 CA THR 10 -34.988 16.583 40.582 1.00 0.00 C +ATOM 159 C THR 10 -36.386 16.731 39.995 1.00 0.00 C +ATOM 160 O THR 10 -37.030 17.771 40.138 1.00 0.00 O +ATOM 161 CB THR 10 -35.086 15.953 41.979 1.00 0.00 C +ATOM 162 CG2 THR 10 -33.709 15.548 42.470 1.00 0.00 C +ATOM 163 OG1 THR 10 -35.656 16.899 42.891 1.00 0.00 O +ATOM 164 H THR 10 -34.671 18.591 41.213 1.00 0.00 H +ATOM 165 HA THR 10 -34.422 15.899 39.966 1.00 0.00 H +ATOM 166 HB THR 10 -35.720 15.068 41.934 1.00 0.00 H +ATOM 167 HG1 THR 10 -34.977 17.536 43.128 1.00 0.00 H +ATOM 168 HG21 THR 10 -33.796 15.103 43.462 1.00 0.00 H +ATOM 169 HG22 THR 10 -33.284 14.803 41.798 1.00 0.00 H +ATOM 170 HG23 THR 10 -33.044 16.409 42.530 1.00 0.00 H +ATOM 171 N PHE 11 -36.846 15.677 39.331 1.00 0.00 N +ATOM 172 CA PHE 11 -38.119 15.705 38.626 1.00 0.00 C +ATOM 173 C PHE 11 -39.023 14.576 39.104 1.00 0.00 C +ATOM 174 O PHE 11 -39.326 13.648 38.351 1.00 0.00 O +ATOM 175 CB PHE 11 -37.896 15.603 37.114 1.00 0.00 C +ATOM 176 CG PHE 11 -36.972 16.658 36.562 1.00 0.00 C +ATOM 177 CD1 PHE 11 -35.594 16.486 36.604 1.00 0.00 C +ATOM 178 CD2 PHE 11 -37.480 17.817 35.998 1.00 0.00 C +ATOM 179 CE1 PHE 11 -34.742 17.453 36.100 1.00 0.00 C +ATOM 180 CE2 PHE 11 -36.634 18.786 35.491 1.00 0.00 C +ATOM 181 CZ PHE 11 -35.263 18.603 35.541 1.00 0.00 C +ATOM 182 H PHE 11 -36.306 14.829 39.294 1.00 0.00 H +ATOM 183 HA PHE 11 -38.641 16.643 38.818 1.00 0.00 H +ATOM 184 HB2 PHE 11 -37.461 14.626 36.910 1.00 0.00 H +ATOM 185 HB3 PHE 11 -38.858 15.660 36.601 1.00 0.00 H +ATOM 186 HD1 PHE 11 -35.170 15.590 37.002 1.00 0.00 H +ATOM 187 HD2 PHE 11 -38.549 17.973 35.958 1.00 0.00 H +ATOM 188 HE1 PHE 11 -33.686 17.340 36.195 1.00 0.00 H +ATOM 189 HE2 PHE 11 -37.043 19.684 35.049 1.00 0.00 H +ATOM 190 HZ PHE 11 -34.602 19.362 35.147 1.00 0.00 H +ATOM 191 N GLY 12 -39.448 14.660 40.361 1.00 0.00 N +ATOM 192 CA GLY 12 -40.328 13.660 40.936 1.00 0.00 C +ATOM 193 C GLY 12 -39.654 12.311 41.084 1.00 0.00 C +ATOM 194 O GLY 12 -38.519 12.225 41.556 1.00 0.00 O +ATOM 195 H GLY 12 -39.158 15.436 40.938 1.00 0.00 H +ATOM 196 HA2 GLY 12 -40.655 13.995 41.920 1.00 0.00 H +ATOM 197 HA3 GLY 12 -41.212 13.561 40.304 1.00 0.00 H +ATOM 198 N GLU 13 -40.351 11.257 40.669 1.00 0.00 N +ATOM 199 CA GLU 13 -39.845 9.895 40.813 1.00 0.00 C +ATOM 200 C GLU 13 -38.666 9.621 39.884 1.00 0.00 C +ATOM 201 O GLU 13 -37.885 8.698 40.119 1.00 0.00 O +ATOM 202 CB GLU 13 -40.965 8.884 40.556 1.00 0.00 C +ATOM 203 CG GLU 13 -41.662 8.398 41.820 1.00 0.00 C +ATOM 204 CD GLU 13 -43.028 7.806 41.536 1.00 0.00 C +ATOM 205 OE1 GLU 13 -43.365 7.639 40.343 1.00 0.00 O +ATOM 206 OE2 GLU 13 -43.764 7.506 42.500 1.00 0.00 O1- +ATOM 207 H GLU 13 -41.276 11.382 40.283 1.00 0.00 H +ATOM 208 HA GLU 13 -39.486 9.758 41.834 1.00 0.00 H +ATOM 209 HB2 GLU 13 -41.688 9.351 39.886 1.00 0.00 H +ATOM 210 HB3 GLU 13 -40.565 8.006 40.046 1.00 0.00 H +ATOM 211 HG2 GLU 13 -41.033 7.659 42.319 1.00 0.00 H +ATOM 212 HG3 GLU 13 -41.795 9.246 42.495 1.00 0.00 H +ATOM 213 N LEU 14 -38.538 10.429 38.835 1.00 0.00 N +ATOM 214 CA LEU 14 -37.434 10.300 37.888 1.00 0.00 C +ATOM 215 C LEU 14 -36.142 10.874 38.460 1.00 0.00 C +ATOM 216 O LEU 14 -35.061 10.631 37.925 1.00 0.00 O +ATOM 217 CB LEU 14 -37.774 10.995 36.567 1.00 0.00 C +ATOM 218 CG LEU 14 -38.858 10.348 35.702 1.00 0.00 C +ATOM 219 CD1 LEU 14 -39.109 11.184 34.459 1.00 0.00 C +ATOM 220 CD2 LEU 14 -38.473 8.926 35.325 1.00 0.00 C +ATOM 221 H LEU 14 -39.212 11.167 38.687 1.00 0.00 H +ATOM 222 HA LEU 14 -37.250 9.243 37.701 1.00 0.00 H +ATOM 223 HB2 LEU 14 -38.025 12.037 36.759 1.00 0.00 H +ATOM 224 HB3 LEU 14 -36.875 10.970 35.966 1.00 0.00 H +ATOM 225 HG LEU 14 -39.786 10.314 36.273 1.00 0.00 H +ATOM 226 HD11 LEU 14 -39.937 10.758 33.891 1.00 0.00 H +ATOM 227 HD12 LEU 14 -39.371 12.204 34.743 1.00 0.00 H +ATOM 228 HD13 LEU 14 -38.218 11.201 33.831 1.00 0.00 H +ATOM 229 HD21 LEU 14 -39.204 8.524 34.623 1.00 0.00 H +ATOM 230 HD22 LEU 14 -37.489 8.910 34.859 1.00 0.00 H +ATOM 231 HD23 LEU 14 -38.472 8.282 36.204 1.00 0.00 H +ATOM 232 N LYS 15 -36.265 11.636 39.545 1.00 0.00 N +ATOM 233 CA LYS 15 -35.118 12.241 40.217 1.00 0.00 C +ATOM 234 C LYS 15 -34.318 13.116 39.251 1.00 0.00 C +ATOM 235 O LYS 15 -34.852 14.066 38.683 1.00 0.00 O +ATOM 236 CB LYS 15 -34.225 11.160 40.832 1.00 0.00 C +ATOM 237 CG LYS 15 -34.944 10.212 41.790 1.00 0.00 C +ATOM 238 CD LYS 15 -35.446 10.951 43.020 1.00 0.00 C +ATOM 239 CE LYS 15 -36.116 10.009 44.004 1.00 0.00 C +ATOM 240 NZ LYS 15 -36.533 10.733 45.237 1.00 0.00 N1+ +ATOM 241 H LYS 15 -37.182 11.787 39.943 1.00 0.00 H +ATOM 242 HA LYS 15 -35.484 12.889 41.011 1.00 0.00 H +ATOM 243 HB2 LYS 15 -33.799 10.532 40.054 1.00 0.00 H +ATOM 244 HB3 LYS 15 -33.414 11.642 41.376 1.00 0.00 H +ATOM 245 HG2 LYS 15 -35.774 9.717 41.289 1.00 0.00 H +ATOM 246 HG3 LYS 15 -34.239 9.442 42.106 1.00 0.00 H +ATOM 247 HD2 LYS 15 -34.611 11.451 43.505 1.00 0.00 H +ATOM 248 HD3 LYS 15 -36.174 11.705 42.726 1.00 0.00 H +ATOM 249 HE2 LYS 15 -36.988 9.556 43.529 1.00 0.00 H +ATOM 250 HE3 LYS 15 -35.411 9.221 44.272 1.00 0.00 H +ATOM 251 HZ1 LYS 15 -35.717 11.153 45.664 1.00 0.00 H +ATOM 252 HZ2 LYS 15 -37.200 11.454 45.001 1.00 0.00 H +ATOM 253 HZ3 LYS 15 -36.956 10.087 45.888 1.00 0.00 H +ATOM 254 N ASN 16 -33.044 12.784 39.053 1.00 0.00 N +ATOM 255 CA ASN 16 -32.178 13.564 38.168 1.00 0.00 C +ATOM 256 C ASN 16 -32.152 13.068 36.718 1.00 0.00 C +ATOM 257 O ASN 16 -31.510 13.683 35.868 1.00 0.00 O +ATOM 258 CB ASN 16 -30.744 13.578 38.706 1.00 0.00 C +ATOM 259 CG ASN 16 -30.629 14.258 40.050 1.00 0.00 C +ATOM 260 ND2 ASN 16 -31.163 15.470 40.151 1.00 0.00 N +ATOM 261 OD1 ASN 16 -30.060 13.702 40.990 1.00 0.00 O +ATOM 262 H ASN 16 -32.649 11.980 39.519 1.00 0.00 H +ATOM 263 HA ASN 16 -32.536 14.593 38.133 1.00 0.00 H +ATOM 264 HB2 ASN 16 -30.323 12.579 38.747 1.00 0.00 H +ATOM 265 HB3 ASN 16 -30.124 14.145 38.017 1.00 0.00 H +ATOM 266 HD21 ASN 16 -31.089 15.981 41.019 1.00 0.00 H +ATOM 267 HD22 ASN 16 -31.615 15.890 39.354 1.00 0.00 H +ATOM 268 N LEU 17 -32.844 11.964 36.444 1.00 0.00 N +ATOM 269 CA LEU 17 -32.784 11.309 35.132 1.00 0.00 C +ATOM 270 C LEU 17 -33.060 12.217 33.920 1.00 0.00 C +ATOM 271 O LEU 17 -32.351 12.116 32.918 1.00 0.00 O +ATOM 272 CB LEU 17 -33.752 10.119 35.092 1.00 0.00 C +ATOM 273 CG LEU 17 -33.534 9.109 33.962 1.00 0.00 C +ATOM 274 CD1 LEU 17 -32.323 8.237 34.255 1.00 0.00 C +ATOM 275 CD2 LEU 17 -34.777 8.261 33.727 1.00 0.00 C +ATOM 276 H LEU 17 -33.364 11.506 37.180 1.00 0.00 H +ATOM 277 HA LEU 17 -31.768 10.930 35.027 1.00 0.00 H +ATOM 278 HB2 LEU 17 -33.665 9.573 36.032 1.00 0.00 H +ATOM 279 HB3 LEU 17 -34.775 10.466 35.023 1.00 0.00 H +ATOM 280 HG LEU 17 -33.347 9.653 33.039 1.00 0.00 H +ATOM 281 HD11 LEU 17 -32.055 7.716 33.344 1.00 0.00 H +ATOM 282 HD12 LEU 17 -31.466 8.833 34.569 1.00 0.00 H +ATOM 283 HD13 LEU 17 -32.556 7.507 35.031 1.00 0.00 H +ATOM 284 HD21 LEU 17 -34.560 7.487 32.993 1.00 0.00 H +ATOM 285 HD22 LEU 17 -35.090 7.786 34.658 1.00 0.00 H +ATOM 286 HD23 LEU 17 -35.584 8.888 33.349 1.00 0.00 H +ATOM 287 N PRO 18 -34.088 13.093 33.991 1.00 0.00 N +ATOM 288 CA PRO 18 -34.333 13.956 32.826 1.00 0.00 C +ATOM 289 C PRO 18 -33.173 14.890 32.471 1.00 0.00 C +ATOM 290 O PRO 18 -33.122 15.374 31.340 1.00 0.00 O +ATOM 291 CB PRO 18 -35.560 14.768 33.251 1.00 0.00 C +ATOM 292 CG PRO 18 -36.269 13.887 34.202 1.00 0.00 C +ATOM 293 CD PRO 18 -35.181 13.210 34.977 1.00 0.00 C +ATOM 294 HA PRO 18 -34.586 13.334 31.966 1.00 0.00 H +ATOM 295 HB2 PRO 18 -35.250 15.679 33.766 1.00 0.00 H +ATOM 296 HB3 PRO 18 -36.186 15.020 32.395 1.00 0.00 H +ATOM 297 HG2 PRO 18 -36.951 14.449 34.827 1.00 0.00 H +ATOM 298 HG3 PRO 18 -36.826 13.136 33.641 1.00 0.00 H +ATOM 299 HD2 PRO 18 -34.851 13.847 35.794 1.00 0.00 H +ATOM 300 HD3 PRO 18 -35.514 12.267 35.366 1.00 0.00 H +ATOM 301 N LEU 19 -32.263 15.134 33.409 1.00 0.00 N +ATOM 302 CA LEU 19 -31.104 15.981 33.140 1.00 0.00 C +ATOM 303 C LEU 19 -30.192 15.352 32.091 1.00 0.00 C +ATOM 304 O LEU 19 -29.494 16.057 31.363 1.00 0.00 O +ATOM 305 CB LEU 19 -30.316 16.248 34.424 1.00 0.00 C +ATOM 306 CG LEU 19 -31.011 17.072 35.509 1.00 0.00 C +ATOM 307 CD1 LEU 19 -30.139 17.148 36.748 1.00 0.00 C +ATOM 308 CD2 LEU 19 -31.350 18.467 35.005 1.00 0.00 C +ATOM 309 H LEU 19 -32.337 14.695 34.316 1.00 0.00 H +ATOM 310 HA LEU 19 -31.455 16.930 32.734 1.00 0.00 H +ATOM 311 HB2 LEU 19 -29.986 15.297 34.838 1.00 0.00 H +ATOM 312 HB3 LEU 19 -29.406 16.782 34.144 1.00 0.00 H +ATOM 313 HG LEU 19 -31.912 16.539 35.785 1.00 0.00 H +ATOM 314 HD11 LEU 19 -30.698 17.634 37.545 1.00 0.00 H +ATOM 315 HD12 LEU 19 -29.860 16.149 37.075 1.00 0.00 H +ATOM 316 HD13 LEU 19 -29.235 17.717 36.532 1.00 0.00 H +ATOM 317 HD21 LEU 19 -31.726 19.077 35.828 1.00 0.00 H +ATOM 318 HD22 LEU 19 -30.466 18.950 34.583 1.00 0.00 H +ATOM 319 HD23 LEU 19 -32.130 18.409 34.244 1.00 0.00 H +ATOM 320 N LEU 20 -30.204 14.024 32.018 1.00 0.00 N +ATOM 321 CA LEU 20 -29.370 13.305 31.060 1.00 0.00 C +ATOM 322 C LEU 20 -30.142 12.919 29.798 1.00 0.00 C +ATOM 323 O LEU 20 -29.739 12.013 29.066 1.00 0.00 O +ATOM 324 CB LEU 20 -28.767 12.050 31.702 1.00 0.00 C +ATOM 325 CG LEU 20 -27.754 12.234 32.836 1.00 0.00 C +ATOM 326 CD1 LEU 20 -27.085 10.911 33.187 1.00 0.00 C +ATOM 327 CD2 LEU 20 -26.716 13.281 32.478 1.00 0.00 C +ATOM 328 H LEU 20 -30.804 13.487 32.628 1.00 0.00 H +ATOM 329 HA LEU 20 -28.553 13.942 30.726 1.00 0.00 H +ATOM 330 HB2 LEU 20 -29.580 11.437 32.086 1.00 0.00 H +ATOM 331 HB3 LEU 20 -28.252 11.478 30.929 1.00 0.00 H +ATOM 332 HG LEU 20 -28.287 12.615 33.700 1.00 0.00 H +ATOM 333 HD11 LEU 20 -26.418 11.046 34.039 1.00 0.00 H +ATOM 334 HD12 LEU 20 -27.845 10.174 33.450 1.00 0.00 H +ATOM 335 HD13 LEU 20 -26.511 10.542 32.336 1.00 0.00 H +ATOM 336 HD21 LEU 20 -25.950 13.309 33.245 1.00 0.00 H +ATOM 337 HD22 LEU 20 -26.248 13.040 31.523 1.00 0.00 H +ATOM 338 HD23 LEU 20 -27.170 14.270 32.428 1.00 0.00 H +ATOM 339 N ASN 21 -31.252 13.602 29.543 1.00 0.00 N +ATOM 340 CA ASN 21 -31.980 13.388 28.300 1.00 0.00 C +ATOM 341 C ASN 21 -31.306 14.171 27.180 1.00 0.00 C +ATOM 342 O ASN 21 -31.855 15.136 26.647 1.00 0.00 O +ATOM 343 CB ASN 21 -33.446 13.791 28.438 1.00 0.00 C +ATOM 344 CG ASN 21 -34.331 13.107 27.413 1.00 0.00 C +ATOM 345 ND2 ASN 21 -35.339 13.823 26.927 1.00 0.00 N +ATOM 346 OD1 ASN 21 -34.105 11.949 27.057 1.00 0.00 O +ATOM 347 H ASN 21 -31.567 14.328 30.170 1.00 0.00 H +ATOM 348 HA ASN 21 -31.930 12.325 28.059 1.00 0.00 H +ATOM 349 HB2 ASN 21 -33.804 13.469 29.416 1.00 0.00 H +ATOM 350 HB3 ASN 21 -33.567 14.875 28.408 1.00 0.00 H +ATOM 351 HD21 ASN 21 -35.443 14.801 27.188 1.00 0.00 H +ATOM 352 HD22 ASN 21 -35.977 13.381 26.271 1.00 0.00 H +ATOM 353 N THR 22 -30.095 13.741 26.849 1.00 0.00 N +ATOM 354 CA THR 22 -29.268 14.381 25.839 1.00 0.00 C +ATOM 355 C THR 22 -28.357 13.318 25.248 1.00 0.00 C +ATOM 356 O THR 22 -28.044 12.336 25.916 1.00 0.00 O +ATOM 357 CB THR 22 -28.434 15.534 26.433 1.00 0.00 C +ATOM 358 CG2 THR 22 -27.772 15.095 27.731 1.00 0.00 C +ATOM 359 OG1 THR 22 -27.418 15.927 25.504 1.00 0.00 O +ATOM 360 H THR 22 -29.712 12.928 27.314 1.00 0.00 H +ATOM 361 HA THR 22 -29.900 14.776 25.043 1.00 0.00 H +ATOM 362 HB THR 22 -29.083 16.386 26.636 1.00 0.00 H +ATOM 363 HG1 THR 22 -27.836 16.211 24.686 1.00 0.00 H +ATOM 364 HG21 THR 22 -27.072 15.865 28.054 1.00 0.00 H +ATOM 365 HG22 THR 22 -28.515 14.976 28.518 1.00 0.00 H +ATOM 366 HG23 THR 22 -27.223 14.164 27.597 1.00 0.00 H +ATOM 367 N ASP 23 -27.943 13.493 23.997 1.00 0.00 N +ATOM 368 CA ASP 23 -27.007 12.550 23.388 1.00 0.00 C +ATOM 369 C ASP 23 -25.564 12.966 23.698 1.00 0.00 C +ATOM 370 O ASP 23 -24.610 12.389 23.171 1.00 0.00 O +ATOM 371 CB ASP 23 -27.246 12.432 21.871 1.00 0.00 C +ATOM 372 CG ASP 23 -27.136 13.765 21.140 1.00 0.00 C +ATOM 373 OD1 ASP 23 -27.285 14.830 21.780 1.00 0.00 O +ATOM 374 OD2 ASP 23 -26.916 13.743 19.908 1.00 0.00 O1- +ATOM 375 H ASP 23 -28.213 14.308 23.464 1.00 0.00 H +ATOM 376 HA ASP 23 -27.159 11.557 23.811 1.00 0.00 H +ATOM 377 HB2 ASP 23 -26.533 11.724 21.446 1.00 0.00 H +ATOM 378 HB3 ASP 23 -28.248 12.032 21.708 1.00 0.00 H +ATOM 379 N LYS 24 -25.421 13.965 24.568 1.00 0.00 N +ATOM 380 CA LYS 24 -24.120 14.380 25.087 1.00 0.00 C +ATOM 381 C LYS 24 -24.143 14.492 26.619 1.00 0.00 C +ATOM 382 O LYS 24 -24.059 15.592 27.163 1.00 0.00 O +ATOM 383 CB LYS 24 -23.696 15.716 24.468 1.00 0.00 C +ATOM 384 CG LYS 24 -23.575 15.694 22.950 1.00 0.00 C +ATOM 385 CD LYS 24 -23.228 17.067 22.394 1.00 0.00 C +ATOM 386 CE LYS 24 -23.131 17.043 20.877 1.00 0.00 C +ATOM 387 NZ LYS 24 -22.885 18.401 20.319 1.00 0.00 N1+ +ATOM 388 H LYS 24 -26.244 14.411 24.943 1.00 0.00 H +ATOM 389 HA LYS 24 -23.362 13.643 24.821 1.00 0.00 H +ATOM 390 HB2 LYS 24 -24.429 16.478 24.741 1.00 0.00 H +ATOM 391 HB3 LYS 24 -22.730 16.004 24.885 1.00 0.00 H +ATOM 392 HG2 LYS 24 -22.800 14.981 22.664 1.00 0.00 H +ATOM 393 HG3 LYS 24 -24.521 15.379 22.508 1.00 0.00 H +ATOM 394 HD2 LYS 24 -24.005 17.775 22.688 1.00 0.00 H +ATOM 395 HD3 LYS 24 -22.274 17.397 22.808 1.00 0.00 H +ATOM 396 HE2 LYS 24 -22.316 16.381 20.582 1.00 0.00 H +ATOM 397 HE3 LYS 24 -24.062 16.650 20.466 1.00 0.00 H +ATOM 398 HZ1 LYS 24 -22.031 18.779 20.701 1.00 0.00 H +ATOM 399 HZ2 LYS 24 -22.775 18.330 19.314 1.00 0.00 H +ATOM 400 HZ3 LYS 24 -23.660 19.012 20.526 1.00 0.00 H +ATOM 401 N PRO 25 -24.247 13.347 27.319 1.00 0.00 N +ATOM 402 CA PRO 25 -24.452 13.344 28.773 1.00 0.00 C +ATOM 403 C PRO 25 -23.204 13.654 29.602 1.00 0.00 C +ATOM 404 O PRO 25 -23.334 14.303 30.638 1.00 0.00 O +ATOM 405 CB PRO 25 -24.933 11.917 29.048 1.00 0.00 C +ATOM 406 CG PRO 25 -24.304 11.106 27.978 1.00 0.00 C +ATOM 407 CD PRO 25 -24.276 11.983 26.759 1.00 0.00 C +ATOM 408 HA PRO 25 -25.242 14.046 29.042 1.00 0.00 H +ATOM 409 HB2 PRO 25 -24.650 11.566 30.041 1.00 0.00 H +ATOM 410 HB3 PRO 25 -26.018 11.878 28.937 1.00 0.00 H +ATOM 411 HG2 PRO 25 -23.285 10.849 28.267 1.00 0.00 H +ATOM 412 HG3 PRO 25 -24.868 10.192 27.790 1.00 0.00 H +ATOM 413 HD2 PRO 25 -23.441 11.763 26.102 1.00 0.00 H +ATOM 414 HD3 PRO 25 -25.209 11.843 26.214 1.00 0.00 H +ATOM 415 N VAL 26 -22.030 13.196 29.175 1.00 0.00 N +ATOM 416 CA VAL 26 -20.801 13.482 29.917 1.00 0.00 C +ATOM 417 C VAL 26 -20.519 14.985 29.921 1.00 0.00 C +ATOM 418 O VAL 26 -20.124 15.550 30.941 1.00 0.00 O +ATOM 419 CB VAL 26 -19.587 12.723 29.334 1.00 0.00 C +ATOM 420 CG1 VAL 26 -18.279 13.299 29.858 1.00 0.00 C +ATOM 421 CG2 VAL 26 -19.683 11.240 29.652 1.00 0.00 C +ATOM 422 H VAL 26 -21.970 12.665 28.314 1.00 0.00 H +ATOM 423 HA VAL 26 -20.934 13.169 30.952 1.00 0.00 H +ATOM 424 HB VAL 26 -19.572 12.853 28.254 1.00 0.00 H +ATOM 425 HG11 VAL 26 -17.460 12.761 29.396 1.00 0.00 H +ATOM 426 HG12 VAL 26 -18.143 14.339 29.563 1.00 0.00 H +ATOM 427 HG13 VAL 26 -18.221 13.206 30.943 1.00 0.00 H +ATOM 428 HG21 VAL 26 -20.619 10.832 29.269 1.00 0.00 H +ATOM 429 HG22 VAL 26 -18.860 10.709 29.176 1.00 0.00 H +ATOM 430 HG23 VAL 26 -19.640 11.083 30.730 1.00 0.00 H +ATOM 431 N GLN 27 -20.744 15.632 28.783 1.00 0.00 N +ATOM 432 CA GLN 27 -20.545 17.073 28.675 1.00 0.00 C +ATOM 433 C GLN 27 -21.599 17.813 29.498 1.00 0.00 C +ATOM 434 O GLN 27 -21.398 18.959 29.903 1.00 0.00 O +ATOM 435 CB GLN 27 -20.583 17.512 27.208 1.00 0.00 C +ATOM 436 CG GLN 27 -19.561 16.793 26.328 1.00 0.00 C +ATOM 437 CD GLN 27 -19.728 17.090 24.846 1.00 0.00 C +ATOM 438 NE2 GLN 27 -19.990 16.047 24.064 1.00 0.00 N +ATOM 439 OE1 GLN 27 -19.635 18.241 24.410 1.00 0.00 O +ATOM 440 H GLN 27 -21.051 15.121 27.965 1.00 0.00 H +ATOM 441 HA GLN 27 -19.562 17.320 29.076 1.00 0.00 H +ATOM 442 HB2 GLN 27 -21.581 17.313 26.813 1.00 0.00 H +ATOM 443 HB3 GLN 27 -20.404 18.587 27.153 1.00 0.00 H +ATOM 444 HG2 GLN 27 -18.562 17.113 26.627 1.00 0.00 H +ATOM 445 HG3 GLN 27 -19.599 15.721 26.490 1.00 0.00 H +ATOM 446 HE21 GLN 27 -20.116 16.175 23.070 1.00 0.00 H +ATOM 447 HE22 GLN 27 -20.118 15.133 24.478 1.00 0.00 H +ATOM 448 N ALA 28 -22.717 17.139 29.754 1.00 0.00 N +ATOM 449 CA ALA 28 -23.770 17.681 30.610 1.00 0.00 C +ATOM 450 C ALA 28 -23.448 17.471 32.089 1.00 0.00 C +ATOM 451 O ALA 28 -23.825 18.272 32.934 1.00 0.00 O +ATOM 452 CB ALA 28 -25.107 17.055 30.270 1.00 0.00 C +ATOM 453 H ALA 28 -22.839 16.208 29.380 1.00 0.00 H +ATOM 454 HA ALA 28 -23.852 18.753 30.424 1.00 0.00 H +ATOM 455 HB1 ALA 28 -25.153 16.020 30.605 1.00 0.00 H +ATOM 456 HB2 ALA 28 -25.905 17.611 30.760 1.00 0.00 H +ATOM 457 HB3 ALA 28 -25.270 17.091 29.191 1.00 0.00 H +ATOM 458 N LEU 29 -22.756 16.388 32.416 1.00 0.00 N +ATOM 459 CA LEU 29 -22.331 16.208 33.796 1.00 0.00 C +ATOM 460 C LEU 29 -21.241 17.229 34.098 1.00 0.00 C +ATOM 461 O LEU 29 -21.029 17.618 35.243 1.00 0.00 O +ATOM 462 CB LEU 29 -21.860 14.776 34.035 1.00 0.00 C +ATOM 463 CG LEU 29 -23.015 13.782 33.882 1.00 0.00 C +ATOM 464 CD1 LEU 29 -22.502 12.368 33.714 1.00 0.00 C +ATOM 465 CD2 LEU 29 -23.972 13.870 35.063 1.00 0.00 C +ATOM 466 H LEU 29 -22.465 15.724 31.711 1.00 0.00 H +ATOM 467 HA LEU 29 -23.166 16.417 34.465 1.00 0.00 H +ATOM 468 HB2 LEU 29 -21.080 14.541 33.309 1.00 0.00 H +ATOM 469 HB3 LEU 29 -21.428 14.690 35.033 1.00 0.00 H +ATOM 470 HG LEU 29 -23.600 14.008 32.999 1.00 0.00 H +ATOM 471 HD11 LEU 29 -23.330 11.658 33.727 1.00 0.00 H +ATOM 472 HD12 LEU 29 -21.989 12.279 32.758 1.00 0.00 H +ATOM 473 HD13 LEU 29 -21.797 12.143 34.504 1.00 0.00 H +ATOM 474 HD21 LEU 29 -24.652 13.016 35.071 1.00 0.00 H +ATOM 475 HD22 LEU 29 -23.417 13.867 36.004 1.00 0.00 H +ATOM 476 HD23 LEU 29 -24.568 14.782 34.999 1.00 0.00 H +ATOM 477 N MET 30 -20.570 17.680 33.048 1.00 0.00 N +ATOM 478 CA MET 30 -19.600 18.754 33.171 1.00 0.00 C +ATOM 479 C MET 30 -20.287 20.107 33.427 1.00 0.00 C +ATOM 480 O MET 30 -19.779 20.905 34.213 1.00 0.00 O +ATOM 481 CB MET 30 -18.718 18.817 31.918 1.00 0.00 C +ATOM 482 CG MET 30 -17.794 17.611 31.739 1.00 0.00 C +ATOM 483 SD MET 30 -16.869 17.618 30.182 1.00 0.00 S +ATOM 484 CE MET 30 -15.902 19.112 30.374 1.00 0.00 C +ATOM 485 H MET 30 -20.750 17.298 32.130 1.00 0.00 H +ATOM 486 HA MET 30 -18.950 18.547 34.023 1.00 0.00 H +ATOM 487 HB2 MET 30 -19.328 18.922 31.032 1.00 0.00 H +ATOM 488 HB3 MET 30 -18.103 19.713 31.991 1.00 0.00 H +ATOM 489 HG2 MET 30 -17.076 17.605 32.552 1.00 0.00 H +ATOM 490 HG3 MET 30 -18.352 16.689 31.817 1.00 0.00 H +ATOM 491 HE1 MET 30 -15.192 19.189 29.551 1.00 0.00 H +ATOM 492 HE2 MET 30 -16.555 19.984 30.359 1.00 0.00 H +ATOM 493 HE3 MET 30 -15.353 19.077 31.315 1.00 0.00 H +ATOM 494 N LYS 31 -21.433 20.364 32.785 1.00 0.00 N +ATOM 495 CA LYS 31 -22.185 21.614 33.001 1.00 0.00 C +ATOM 496 C LYS 31 -22.584 21.735 34.474 1.00 0.00 C +ATOM 497 O LYS 31 -22.662 22.834 35.025 1.00 0.00 O +ATOM 498 CB LYS 31 -23.450 21.681 32.108 1.00 0.00 C +ATOM 499 CG LYS 31 -24.712 21.032 32.728 1.00 0.00 C +ATOM 500 CD LYS 31 -26.037 21.269 31.990 1.00 0.00 C +ATOM 501 CE LYS 31 -27.198 20.571 32.723 1.00 0.00 C +ATOM 502 NZ LYS 31 -27.614 19.267 32.115 1.00 0.00 N1+ +ATOM 503 H LYS 31 -21.794 19.695 32.120 1.00 0.00 H +ATOM 504 HA LYS 31 -21.532 22.452 32.748 1.00 0.00 H +ATOM 505 HB2 LYS 31 -23.674 22.737 31.954 1.00 0.00 H +ATOM 506 HB3 LYS 31 -23.244 21.241 31.131 1.00 0.00 H +ATOM 507 HG2 LYS 31 -24.726 20.035 32.523 1.00 0.00 H +ATOM 508 HG3 LYS 31 -24.883 21.293 33.768 1.00 0.00 H +ATOM 509 HD2 LYS 31 -26.233 22.342 31.988 1.00 0.00 H +ATOM 510 HD3 LYS 31 -25.972 20.931 30.954 1.00 0.00 H +ATOM 511 HE2 LYS 31 -26.921 20.419 33.767 1.00 0.00 H +ATOM 512 HE3 LYS 31 -28.058 21.241 32.700 1.00 0.00 H +ATOM 513 HZ1 LYS 31 -26.833 18.625 32.128 1.00 0.00 H +ATOM 514 HZ2 LYS 31 -28.382 18.869 32.637 1.00 0.00 H +ATOM 515 HZ3 LYS 31 -27.912 19.409 31.160 1.00 0.00 H +ATOM 516 N ILE 32 -22.823 20.587 35.102 1.00 0.00 N +ATOM 517 CA ILE 32 -23.349 20.524 36.455 1.00 0.00 C +ATOM 518 C ILE 32 -22.226 20.637 37.476 1.00 0.00 C +ATOM 519 O ILE 32 -22.369 21.310 38.496 1.00 0.00 O +ATOM 520 CB ILE 32 -24.131 19.215 36.681 1.00 0.00 C +ATOM 521 CG1 ILE 32 -25.337 19.148 35.742 1.00 0.00 C +ATOM 522 CG2 ILE 32 -24.575 19.094 38.127 1.00 0.00 C +ATOM 523 CD1 ILE 32 -26.190 17.905 35.916 1.00 0.00 C +ATOM 524 H ILE 32 -22.708 19.722 34.595 1.00 0.00 H +ATOM 525 HA ILE 32 -24.031 21.362 36.611 1.00 0.00 H +ATOM 526 HB ILE 32 -23.475 18.371 36.459 1.00 0.00 H +ATOM 527 HG12 ILE 32 -25.969 20.022 35.909 1.00 0.00 H +ATOM 528 HG13 ILE 32 -25.008 19.181 34.719 1.00 0.00 H +ATOM 529 HG21 ILE 32 -25.113 18.165 38.296 1.00 0.00 H +ATOM 530 HG22 ILE 32 -23.717 19.057 38.798 1.00 0.00 H +ATOM 531 HG23 ILE 32 -25.209 19.939 38.400 1.00 0.00 H +ATOM 532 HD11 ILE 32 -26.900 17.842 35.091 1.00 0.00 H +ATOM 533 HD12 ILE 32 -25.563 17.013 35.910 1.00 0.00 H +ATOM 534 HD13 ILE 32 -26.759 17.953 36.843 1.00 0.00 H +ATOM 535 N ALA 33 -21.105 19.983 37.188 1.00 0.00 N +ATOM 536 CA ALA 33 -19.923 20.077 38.035 1.00 0.00 C +ATOM 537 C ALA 33 -19.439 21.522 38.145 1.00 0.00 C +ATOM 538 O ALA 33 -18.989 21.954 39.205 1.00 0.00 O +ATOM 539 CB ALA 33 -18.813 19.181 37.499 1.00 0.00 C +ATOM 540 H ALA 33 -21.039 19.442 36.338 1.00 0.00 H +ATOM 541 HA ALA 33 -20.185 19.730 39.036 1.00 0.00 H +ATOM 542 HB1 ALA 33 -17.933 19.277 38.134 1.00 0.00 H +ATOM 543 HB2 ALA 33 -19.136 18.142 37.478 1.00 0.00 H +ATOM 544 HB3 ALA 33 -18.556 19.495 36.487 1.00 0.00 H +ATOM 545 N ASP 34 -19.537 22.267 37.048 1.00 0.00 N +ATOM 546 CA ASP 34 -19.144 23.673 37.049 1.00 0.00 C +ATOM 547 C ASP 34 -20.075 24.487 37.950 1.00 0.00 C +ATOM 548 O ASP 34 -19.680 25.516 38.498 1.00 0.00 O +ATOM 549 CB ASP 34 -19.140 24.245 35.623 1.00 0.00 C +ATOM 550 CG ASP 34 -17.969 23.737 34.782 1.00 0.00 C +ATOM 551 OD1 ASP 34 -17.004 23.190 35.356 1.00 0.00 O +ATOM 552 OD2 ASP 34 -18.005 23.896 33.542 1.00 0.00 O1- +ATOM 553 H ASP 34 -19.876 21.860 36.188 1.00 0.00 H +ATOM 554 HA ASP 34 -18.138 23.760 37.461 1.00 0.00 H +ATOM 555 HB2 ASP 34 -20.081 23.999 35.128 1.00 0.00 H +ATOM 556 HB3 ASP 34 -19.060 25.331 35.680 1.00 0.00 H +ATOM 557 N GLU 35 -21.306 24.009 38.106 1.00 0.00 N +ATOM 558 CA GLU 35 -22.303 24.670 38.944 1.00 0.00 C +ATOM 559 C GLU 35 -22.135 24.333 40.424 1.00 0.00 C +ATOM 560 O GLU 35 -22.008 25.222 41.265 1.00 0.00 O +ATOM 561 CB GLU 35 -23.716 24.284 38.497 1.00 0.00 C +ATOM 562 CG GLU 35 -24.141 24.862 37.156 1.00 0.00 C +ATOM 563 CD GLU 35 -23.859 26.348 37.038 1.00 0.00 C +ATOM 564 OE1 GLU 35 -24.175 27.095 37.992 1.00 0.00 O +ATOM 565 OE2 GLU 35 -23.326 26.767 35.987 1.00 0.00 O1- +ATOM 566 H GLU 35 -21.571 23.161 37.627 1.00 0.00 H +ATOM 567 HA GLU 35 -22.194 25.750 38.836 1.00 0.00 H +ATOM 568 HB2 GLU 35 -23.847 23.207 38.469 1.00 0.00 H +ATOM 569 HB3 GLU 35 -24.414 24.666 39.243 1.00 0.00 H +ATOM 570 HG2 GLU 35 -23.606 24.366 36.373 1.00 0.00 H +ATOM 571 HG3 GLU 35 -25.207 24.680 37.009 1.00 0.00 H +ATOM 572 N LEU 36 -22.127 23.041 40.729 1.00 0.00 N +ATOM 573 CA LEU 36 -22.219 22.574 42.107 1.00 0.00 C +ATOM 574 C LEU 36 -20.868 22.300 42.768 1.00 0.00 C +ATOM 575 O LEU 36 -20.796 22.148 43.987 1.00 0.00 O +ATOM 576 CB LEU 36 -23.079 21.311 42.159 1.00 0.00 C +ATOM 577 CG LEU 36 -24.421 21.428 41.435 1.00 0.00 C +ATOM 578 CD1 LEU 36 -25.205 20.136 41.554 1.00 0.00 C +ATOM 579 CD2 LEU 36 -25.226 22.600 41.974 1.00 0.00 C +ATOM 580 H LEU 36 -22.183 22.359 39.989 1.00 0.00 H +ATOM 581 HA LEU 36 -22.712 23.339 42.708 1.00 0.00 H +ATOM 582 HB2 LEU 36 -22.516 20.496 41.701 1.00 0.00 H +ATOM 583 HB3 LEU 36 -23.252 21.051 43.203 1.00 0.00 H +ATOM 584 HG LEU 36 -24.254 21.594 40.372 1.00 0.00 H +ATOM 585 HD11 LEU 36 -26.146 20.231 41.014 1.00 0.00 H +ATOM 586 HD12 LEU 36 -24.630 19.320 41.119 1.00 0.00 H +ATOM 587 HD13 LEU 36 -25.410 19.913 42.601 1.00 0.00 H +ATOM 588 HD21 LEU 36 -25.298 22.539 43.062 1.00 0.00 H +ATOM 589 HD22 LEU 36 -24.758 23.546 41.698 1.00 0.00 H +ATOM 590 HD23 LEU 36 -26.231 22.592 41.548 1.00 0.00 H +ATOM 591 N GLY 37 -19.806 22.218 41.972 1.00 0.00 N +ATOM 592 CA GLY 37 -18.469 22.059 42.521 1.00 0.00 C +ATOM 593 C GLY 37 -17.828 20.683 42.410 1.00 0.00 C +ATOM 594 O GLY 37 -18.093 19.925 41.472 1.00 0.00 O +ATOM 595 H GLY 37 -19.906 22.336 40.973 1.00 0.00 H +ATOM 596 HA2 GLY 37 -17.818 22.756 41.992 1.00 0.00 H +ATOM 597 HA3 GLY 37 -18.451 22.370 43.566 1.00 0.00 H +ATOM 598 N GLU 38 -16.982 20.368 43.390 1.00 0.00 N +ATOM 599 CA GLU 38 -16.127 19.181 43.360 1.00 0.00 C +ATOM 600 C GLU 38 -16.885 17.865 43.505 1.00 0.00 C +ATOM 601 O GLU 38 -16.382 16.803 43.129 1.00 0.00 O +ATOM 602 CB GLU 38 -15.076 19.273 44.466 1.00 0.00 C +ATOM 603 CG GLU 38 -15.661 19.383 45.864 1.00 0.00 C +ATOM 604 CD GLU 38 -14.596 19.451 46.940 1.00 0.00 C +ATOM 605 OE1 GLU 38 -13.436 19.075 46.661 1.00 0.00 O +ATOM 606 OE2 GLU 38 -14.919 19.892 48.062 1.00 0.00 O1- +ATOM 607 H GLU 38 -16.842 21.028 44.141 1.00 0.00 H +ATOM 608 HA GLU 38 -15.599 19.168 42.409 1.00 0.00 H +ATOM 609 HB2 GLU 38 -14.502 18.358 44.417 1.00 0.00 H +ATOM 610 HB3 GLU 38 -14.430 20.131 44.280 1.00 0.00 H +ATOM 611 HG2 GLU 38 -16.291 20.271 45.937 1.00 0.00 H +ATOM 612 HG3 GLU 38 -16.264 18.503 46.066 1.00 0.00 H +ATOM 613 N ILE 39 -18.086 17.930 44.066 1.00 0.00 N +ATOM 614 CA ILE 39 -18.881 16.727 44.261 1.00 0.00 C +ATOM 615 C ILE 39 -20.373 17.050 44.248 1.00 0.00 C +ATOM 616 O ILE 39 -20.794 18.107 44.724 1.00 0.00 O +ATOM 617 CB ILE 39 -18.494 16.014 45.583 1.00 0.00 C +ATOM 618 CG1 ILE 39 -19.280 14.712 45.755 1.00 0.00 C +ATOM 619 CG2 ILE 39 -18.689 16.938 46.778 1.00 0.00 C +ATOM 620 CD1 ILE 39 -18.889 13.927 46.974 1.00 0.00 C +ATOM 621 H ILE 39 -18.472 18.819 44.351 1.00 0.00 H +ATOM 622 HA ILE 39 -18.660 16.067 43.450 1.00 0.00 H +ATOM 623 HB ILE 39 -17.438 15.761 45.517 1.00 0.00 H +ATOM 624 HG12 ILE 39 -20.340 14.935 45.855 1.00 0.00 H +ATOM 625 HG13 ILE 39 -19.161 14.091 44.870 1.00 0.00 H +ATOM 626 HG21 ILE 39 -18.155 16.531 47.634 1.00 0.00 H +ATOM 627 HG22 ILE 39 -18.303 17.937 46.593 1.00 0.00 H +ATOM 628 HG23 ILE 39 -19.746 17.023 47.031 1.00 0.00 H +ATOM 629 HD11 ILE 39 -19.399 12.964 46.963 1.00 0.00 H +ATOM 630 HD12 ILE 39 -17.814 13.751 46.978 1.00 0.00 H +ATOM 631 HD13 ILE 39 -19.171 14.461 47.881 1.00 0.00 H +ATOM 632 N PHE 40 -21.165 16.152 43.665 1.00 0.00 N +ATOM 633 CA PHE 40 -22.619 16.270 43.723 1.00 0.00 C +ATOM 634 C PHE 40 -23.308 14.909 43.589 1.00 0.00 C +ATOM 635 O PHE 40 -22.750 13.957 43.042 1.00 0.00 O +ATOM 636 CB PHE 40 -23.134 17.253 42.653 1.00 0.00 C +ATOM 637 CG PHE 40 -22.871 16.829 41.225 1.00 0.00 C +ATOM 638 CD1 PHE 40 -23.859 16.194 40.484 1.00 0.00 C +ATOM 639 CD2 PHE 40 -21.656 17.100 40.615 1.00 0.00 C +ATOM 640 CE1 PHE 40 -23.632 15.817 39.168 1.00 0.00 C +ATOM 641 CE2 PHE 40 -21.423 16.723 39.300 1.00 0.00 C +ATOM 642 CZ PHE 40 -22.415 16.081 38.577 1.00 0.00 C +ATOM 643 H PHE 40 -20.765 15.331 43.234 1.00 0.00 H +ATOM 644 HA PHE 40 -22.883 16.678 44.698 1.00 0.00 H +ATOM 645 HB2 PHE 40 -24.208 17.383 42.789 1.00 0.00 H +ATOM 646 HB3 PHE 40 -22.678 18.229 42.817 1.00 0.00 H +ATOM 647 HD1 PHE 40 -24.812 15.968 40.940 1.00 0.00 H +ATOM 648 HD2 PHE 40 -20.875 17.605 41.165 1.00 0.00 H +ATOM 649 HE1 PHE 40 -24.408 15.320 38.604 1.00 0.00 H +ATOM 650 HE2 PHE 40 -20.466 16.926 38.845 1.00 0.00 H +ATOM 651 HZ PHE 40 -22.234 15.784 37.554 1.00 0.00 H +ATOM 652 N LYS 41 -24.524 14.835 44.117 1.00 0.00 N +ATOM 653 CA LYS 41 -25.300 13.603 44.155 1.00 0.00 C +ATOM 654 C LYS 41 -26.163 13.477 42.903 1.00 0.00 C +ATOM 655 O LYS 41 -26.829 14.429 42.503 1.00 0.00 O +ATOM 656 CB LYS 41 -26.177 13.579 45.416 1.00 0.00 C +ATOM 657 CG LYS 41 -26.884 12.261 45.717 1.00 0.00 C +ATOM 658 CD LYS 41 -27.991 12.474 46.750 1.00 0.00 C +ATOM 659 CE LYS 41 -28.134 11.285 47.690 1.00 0.00 C +ATOM 660 NZ LYS 41 -26.952 11.150 48.588 1.00 0.00 N1+ +ATOM 661 H LYS 41 -24.926 15.659 44.544 1.00 0.00 H +ATOM 662 HA LYS 41 -24.616 12.754 44.204 1.00 0.00 H +ATOM 663 HB2 LYS 41 -25.566 13.840 46.281 1.00 0.00 H +ATOM 664 HB3 LYS 41 -26.930 14.357 45.305 1.00 0.00 H +ATOM 665 HG2 LYS 41 -27.333 11.853 44.811 1.00 0.00 H +ATOM 666 HG3 LYS 41 -26.138 11.550 46.075 1.00 0.00 H +ATOM 667 HD2 LYS 41 -27.788 13.361 47.353 1.00 0.00 H +ATOM 668 HD3 LYS 41 -28.936 12.631 46.230 1.00 0.00 H +ATOM 669 HE2 LYS 41 -29.029 11.434 48.297 1.00 0.00 H +ATOM 670 HE3 LYS 41 -28.266 10.374 47.104 1.00 0.00 H +ATOM 671 HZ1 LYS 41 -26.129 10.949 48.039 1.00 0.00 H +ATOM 672 HZ2 LYS 41 -26.819 12.014 49.096 1.00 0.00 H +ATOM 673 HZ3 LYS 41 -27.112 10.400 49.247 1.00 0.00 H +ATOM 674 N PHE 42 -26.148 12.304 42.281 1.00 0.00 N +ATOM 675 CA PHE 42 -27.016 12.058 41.138 1.00 0.00 C +ATOM 676 C PHE 42 -27.914 10.850 41.404 1.00 0.00 C +ATOM 677 O PHE 42 -27.435 9.724 41.543 1.00 0.00 O +ATOM 678 CB PHE 42 -26.194 11.845 39.862 1.00 0.00 C +ATOM 679 CG PHE 42 -27.018 11.856 38.603 1.00 0.00 C +ATOM 680 CD1 PHE 42 -27.644 10.701 38.155 1.00 0.00 C +ATOM 681 CD2 PHE 42 -27.170 13.021 37.869 1.00 0.00 C +ATOM 682 CE1 PHE 42 -28.408 10.708 37.003 1.00 0.00 C +ATOM 683 CE2 PHE 42 -27.930 13.034 36.712 1.00 0.00 C +ATOM 684 CZ PHE 42 -28.551 11.875 36.281 1.00 0.00 C +ATOM 685 H PHE 42 -25.571 11.549 42.621 1.00 0.00 H +ATOM 686 HA PHE 42 -27.657 12.918 40.953 1.00 0.00 H +ATOM 687 HB2 PHE 42 -25.454 12.644 39.793 1.00 0.00 H +ATOM 688 HB3 PHE 42 -25.650 10.906 39.931 1.00 0.00 H +ATOM 689 HD1 PHE 42 -27.533 9.780 38.710 1.00 0.00 H +ATOM 690 HD2 PHE 42 -26.694 13.934 38.198 1.00 0.00 H +ATOM 691 HE1 PHE 42 -28.909 9.805 36.679 1.00 0.00 H +ATOM 692 HE2 PHE 42 -28.059 13.953 36.161 1.00 0.00 H +ATOM 693 HZ PHE 42 -29.199 11.881 35.420 1.00 0.00 H +ATOM 694 N GLU 43 -29.219 11.096 41.479 1.00 0.00 N +ATOM 695 CA GLU 43 -30.187 10.028 41.702 1.00 0.00 C +ATOM 696 C GLU 43 -30.984 9.727 40.439 1.00 0.00 C +ATOM 697 O GLU 43 -31.316 10.623 39.664 1.00 0.00 O +ATOM 698 CB GLU 43 -31.145 10.389 42.842 1.00 0.00 C +ATOM 699 CG GLU 43 -30.493 10.483 44.211 1.00 0.00 C +ATOM 700 CD GLU 43 -31.479 10.867 45.301 1.00 0.00 C +ATOM 701 OE1 GLU 43 -31.153 10.679 46.494 1.00 0.00 O +ATOM 702 OE2 GLU 43 -32.577 11.361 44.965 1.00 0.00 O1- +ATOM 703 H GLU 43 -29.563 12.033 41.353 1.00 0.00 H +ATOM 704 HA GLU 43 -29.673 9.115 42.000 1.00 0.00 H +ATOM 705 HB2 GLU 43 -31.600 11.350 42.609 1.00 0.00 H +ATOM 706 HB3 GLU 43 -31.929 9.633 42.895 1.00 0.00 H +ATOM 707 HG2 GLU 43 -30.021 9.543 44.460 1.00 0.00 H +ATOM 708 HG3 GLU 43 -29.709 11.240 44.179 1.00 0.00 H +ATOM 709 N ALA 44 -31.275 8.450 40.242 1.00 0.00 N +ATOM 710 CA ALA 44 -32.158 8.000 39.180 1.00 0.00 C +ATOM 711 C ALA 44 -33.011 6.884 39.778 1.00 0.00 C +ATOM 712 O ALA 44 -32.789 6.505 40.930 1.00 0.00 O +ATOM 713 CB ALA 44 -31.357 7.523 37.971 1.00 0.00 C +ATOM 714 H ALA 44 -30.957 7.760 40.909 1.00 0.00 H +ATOM 715 HA ALA 44 -32.825 8.803 38.864 1.00 0.00 H +ATOM 716 HB1 ALA 44 -31.827 6.673 37.477 1.00 0.00 H +ATOM 717 HB2 ALA 44 -31.282 8.345 37.258 1.00 0.00 H +ATOM 718 HB3 ALA 44 -30.352 7.267 38.269 1.00 0.00 H +ATOM 719 N PRO 45 -34.013 6.382 39.034 1.00 0.00 N +ATOM 720 CA PRO 45 -34.744 5.229 39.573 1.00 0.00 C +ATOM 721 C PRO 45 -33.839 4.052 39.944 1.00 0.00 C +ATOM 722 O PRO 45 -33.245 3.419 39.072 1.00 0.00 O +ATOM 723 CB PRO 45 -35.683 4.856 38.426 1.00 0.00 C +ATOM 724 CG PRO 45 -35.978 6.164 37.770 1.00 0.00 C +ATOM 725 CD PRO 45 -34.711 6.979 37.878 1.00 0.00 C +ATOM 726 HA PRO 45 -35.333 5.548 40.434 1.00 0.00 H +ATOM 727 HB2 PRO 45 -35.187 4.210 37.700 1.00 0.00 H +ATOM 728 HB3 PRO 45 -36.591 4.377 38.792 1.00 0.00 H +ATOM 729 HG2 PRO 45 -36.277 6.032 36.730 1.00 0.00 H +ATOM 730 HG3 PRO 45 -36.773 6.669 38.321 1.00 0.00 H +ATOM 731 HD2 PRO 45 -34.110 6.856 36.977 1.00 0.00 H +ATOM 732 HD3 PRO 45 -34.943 8.029 38.050 1.00 0.00 H +ATOM 733 N GLY 46 -33.731 3.785 41.243 1.00 0.00 N +ATOM 734 CA GLY 46 -32.994 2.636 41.737 1.00 0.00 C +ATOM 735 C GLY 46 -31.483 2.722 41.625 1.00 0.00 C +ATOM 736 O GLY 46 -30.810 1.699 41.487 1.00 0.00 O +ATOM 737 H GLY 46 -34.211 4.368 41.912 1.00 0.00 H +ATOM 738 HA2 GLY 46 -33.242 2.511 42.791 1.00 0.00 H +ATOM 739 HA3 GLY 46 -33.332 1.745 41.206 1.00 0.00 H +ATOM 740 N LEU 47 -30.948 3.938 41.685 1.00 0.00 N +ATOM 741 CA LEU 47 -29.502 4.137 41.672 1.00 0.00 C +ATOM 742 C LEU 47 -29.127 5.528 42.175 1.00 0.00 C +ATOM 743 O LEU 47 -29.727 6.528 41.778 1.00 0.00 O +ATOM 744 CB LEU 47 -28.935 3.910 40.263 1.00 0.00 C +ATOM 745 CG LEU 47 -29.276 4.891 39.132 1.00 0.00 C +ATOM 746 CD1 LEU 47 -28.148 5.905 38.875 1.00 0.00 C +ATOM 747 CD2 LEU 47 -29.651 4.148 37.850 1.00 0.00 C +ATOM 748 H LEU 47 -31.543 4.752 41.757 1.00 0.00 H +ATOM 749 HA LEU 47 -29.051 3.398 42.337 1.00 0.00 H +ATOM 750 HB2 LEU 47 -27.849 3.866 40.358 1.00 0.00 H +ATOM 751 HB3 LEU 47 -29.222 2.907 39.948 1.00 0.00 H +ATOM 752 HG LEU 47 -30.168 5.434 39.434 1.00 0.00 H +ATOM 753 HD11 LEU 47 -28.363 6.507 37.993 1.00 0.00 H +ATOM 754 HD12 LEU 47 -28.025 6.562 39.735 1.00 0.00 H +ATOM 755 HD13 LEU 47 -27.210 5.381 38.689 1.00 0.00 H +ATOM 756 HD21 LEU 47 -29.916 4.861 37.069 1.00 0.00 H +ATOM 757 HD22 LEU 47 -28.809 3.544 37.510 1.00 0.00 H +ATOM 758 HD23 LEU 47 -30.509 3.500 38.035 1.00 0.00 H +ATOM 759 N VAL 48 -28.153 5.583 43.077 1.00 0.00 N +ATOM 760 CA VAL 48 -27.539 6.852 43.448 1.00 0.00 C +ATOM 761 C VAL 48 -26.036 6.727 43.246 1.00 0.00 C +ATOM 762 O VAL 48 -25.462 5.641 43.377 1.00 0.00 O +ATOM 763 CB VAL 48 -27.851 7.279 44.912 1.00 0.00 C +ATOM 764 CG1 VAL 48 -29.330 7.113 45.219 1.00 0.00 C +ATOM 765 CG2 VAL 48 -27.002 6.508 45.908 1.00 0.00 C +ATOM 766 H VAL 48 -27.699 4.733 43.381 1.00 0.00 H +ATOM 767 HA VAL 48 -27.902 7.642 42.794 1.00 0.00 H +ATOM 768 HB VAL 48 -27.604 8.337 45.010 1.00 0.00 H +ATOM 769 HG11 VAL 48 -29.591 7.697 46.102 1.00 0.00 H +ATOM 770 HG12 VAL 48 -29.939 7.434 44.376 1.00 0.00 H +ATOM 771 HG13 VAL 48 -29.557 6.064 45.415 1.00 0.00 H +ATOM 772 HG21 VAL 48 -27.323 6.747 46.922 1.00 0.00 H +ATOM 773 HG22 VAL 48 -27.110 5.433 45.753 1.00 0.00 H +ATOM 774 HG23 VAL 48 -25.957 6.788 45.818 1.00 0.00 H +ATOM 775 N THR 49 -25.407 7.841 42.897 1.00 0.00 N +ATOM 776 CA THR 49 -23.975 7.863 42.653 1.00 0.00 C +ATOM 777 C THR 49 -23.462 9.274 42.892 1.00 0.00 C +ATOM 778 O THR 49 -24.216 10.236 42.766 1.00 0.00 O +ATOM 779 CB THR 49 -23.635 7.390 41.220 1.00 0.00 C +ATOM 780 CG2 THR 49 -24.425 8.180 40.185 1.00 0.00 C +ATOM 781 OG1 THR 49 -22.234 7.553 40.977 1.00 0.00 O +ATOM 782 H THR 49 -25.928 8.695 42.755 1.00 0.00 H +ATOM 783 HA THR 49 -23.481 7.194 43.358 1.00 0.00 H +ATOM 784 HB THR 49 -23.887 6.333 41.127 1.00 0.00 H +ATOM 785 HG1 THR 49 -21.962 6.879 40.350 1.00 0.00 H +ATOM 786 HG21 THR 49 -24.164 7.822 39.189 1.00 0.00 H +ATOM 787 HG22 THR 49 -25.498 8.043 40.317 1.00 0.00 H +ATOM 788 HG23 THR 49 -24.173 9.237 40.246 1.00 0.00 H +ATOM 789 N ARG 50 -22.191 9.392 43.265 1.00 0.00 N +ATOM 790 CA ARG 50 -21.594 10.695 43.546 1.00 0.00 C +ATOM 791 C ARG 50 -20.556 11.030 42.485 1.00 0.00 C +ATOM 792 O ARG 50 -19.620 10.263 42.262 1.00 0.00 O +ATOM 793 CB ARG 50 -20.937 10.726 44.932 1.00 0.00 C +ATOM 794 CG ARG 50 -21.445 9.695 45.933 1.00 0.00 C +ATOM 795 CD ARG 50 -22.894 9.931 46.303 1.00 0.00 C +ATOM 796 NE ARG 50 -23.308 9.171 47.480 1.00 0.00 N +ATOM 797 CZ ARG 50 -23.553 7.864 47.485 1.00 0.00 C +ATOM 798 NH1 ARG 50 -23.406 7.146 46.379 1.00 0.00 N1+ +ATOM 799 NH2 ARG 50 -23.938 7.273 48.606 1.00 0.00 N +ATOM 800 H ARG 50 -21.610 8.567 43.339 1.00 0.00 H +ATOM 801 HA ARG 50 -22.364 11.466 43.539 1.00 0.00 H +ATOM 802 HB2 ARG 50 -19.866 10.550 44.824 1.00 0.00 H +ATOM 803 HB3 ARG 50 -21.050 11.727 45.350 1.00 0.00 H +ATOM 804 HG2 ARG 50 -21.304 8.687 45.581 1.00 0.00 H +ATOM 805 HG3 ARG 50 -20.845 9.802 46.838 1.00 0.00 H +ATOM 806 HD2 ARG 50 -23.030 10.988 46.525 1.00 0.00 H +ATOM 807 HD3 ARG 50 -23.550 9.686 45.471 1.00 0.00 H +ATOM 808 HE ARG 50 -23.377 9.668 48.355 1.00 0.00 H +ATOM 809 HH11 ARG 50 -23.035 7.572 45.544 1.00 0.00 H +ATOM 810 HH12 ARG 50 -23.608 6.158 46.393 1.00 0.00 H +ATOM 811 HH21 ARG 50 -24.068 6.271 48.640 1.00 0.00 H +ATOM 812 HH22 ARG 50 -23.957 7.774 49.481 1.00 0.00 H +ATOM 813 N TYR 51 -20.718 12.176 41.834 1.00 0.00 N +ATOM 814 CA TYR 51 -19.774 12.590 40.804 1.00 0.00 C +ATOM 815 C TYR 51 -18.673 13.470 41.394 1.00 0.00 C +ATOM 816 O TYR 51 -18.945 14.531 41.957 1.00 0.00 O +ATOM 817 CB TYR 51 -20.502 13.318 39.670 1.00 0.00 C +ATOM 818 CG TYR 51 -21.140 12.383 38.665 1.00 0.00 C +ATOM 819 CD1 TYR 51 -22.457 11.959 38.811 1.00 0.00 C +ATOM 820 CD2 TYR 51 -20.422 11.917 37.571 1.00 0.00 C +ATOM 821 CE1 TYR 51 -23.040 11.097 37.891 1.00 0.00 C +ATOM 822 CE2 TYR 51 -20.996 11.056 36.648 1.00 0.00 C +ATOM 823 CZ TYR 51 -22.303 10.649 36.812 1.00 0.00 C +ATOM 824 OH TYR 51 -22.870 9.792 35.892 1.00 0.00 O +ATOM 825 H TYR 51 -21.495 12.783 42.054 1.00 0.00 H +ATOM 826 HA TYR 51 -19.303 11.713 40.360 1.00 0.00 H +ATOM 827 HB2 TYR 51 -21.260 13.977 40.094 1.00 0.00 H +ATOM 828 HB3 TYR 51 -19.785 13.944 39.136 1.00 0.00 H +ATOM 829 HD1 TYR 51 -23.034 12.298 39.659 1.00 0.00 H +ATOM 830 HD2 TYR 51 -19.394 12.223 37.441 1.00 0.00 H +ATOM 831 HE1 TYR 51 -24.066 10.781 38.012 1.00 0.00 H +ATOM 832 HE2 TYR 51 -20.415 10.707 35.807 1.00 0.00 H +ATOM 833 HH TYR 51 -22.300 9.617 35.143 1.00 0.00 H +ATOM 834 N LEU 52 -17.430 13.008 41.262 1.00 0.00 N +ATOM 835 CA LEU 52 -16.266 13.722 41.773 1.00 0.00 C +ATOM 836 C LEU 52 -15.572 14.501 40.661 1.00 0.00 C +ATOM 837 O LEU 52 -15.540 14.060 39.514 1.00 0.00 O +ATOM 838 CB LEU 52 -15.281 12.746 42.417 1.00 0.00 C +ATOM 839 CG LEU 52 -15.864 11.798 43.462 1.00 0.00 C +ATOM 840 CD1 LEU 52 -14.780 10.895 44.018 1.00 0.00 C +ATOM 841 CD2 LEU 52 -16.530 12.585 44.568 1.00 0.00 C +ATOM 842 H LEU 52 -17.271 12.140 40.775 1.00 0.00 H +ATOM 843 HA LEU 52 -16.583 14.428 42.538 1.00 0.00 H +ATOM 844 HB2 LEU 52 -14.835 12.140 41.626 1.00 0.00 H +ATOM 845 HB3 LEU 52 -14.481 13.329 42.877 1.00 0.00 H +ATOM 846 HG LEU 52 -16.617 11.159 42.998 1.00 0.00 H +ATOM 847 HD11 LEU 52 -15.182 10.336 44.856 1.00 0.00 H +ATOM 848 HD12 LEU 52 -14.437 10.206 43.246 1.00 0.00 H +ATOM 849 HD13 LEU 52 -13.937 11.490 44.373 1.00 0.00 H +ATOM 850 HD21 LEU 52 -16.901 11.906 45.336 1.00 0.00 H +ATOM 851 HD22 LEU 52 -15.818 13.278 45.014 1.00 0.00 H +ATOM 852 HD23 LEU 52 -17.372 13.138 44.166 1.00 0.00 H +ATOM 853 N SER 53 -15.002 15.650 41.011 1.00 0.00 N +ATOM 854 CA SER 53 -14.423 16.545 40.017 1.00 0.00 C +ATOM 855 C SER 53 -13.099 17.162 40.457 1.00 0.00 C +ATOM 856 O SER 53 -12.395 17.762 39.643 1.00 0.00 O +ATOM 857 CB SER 53 -15.412 17.666 39.680 1.00 0.00 C +ATOM 858 OG SER 53 -16.636 17.147 39.191 1.00 0.00 O +ATOM 859 H SER 53 -15.079 15.978 41.963 1.00 0.00 H +ATOM 860 HA SER 53 -14.216 15.998 39.097 1.00 0.00 H +ATOM 861 HB2 SER 53 -15.620 18.238 40.580 1.00 0.00 H +ATOM 862 HB3 SER 53 -14.979 18.341 38.947 1.00 0.00 H +ATOM 863 HG SER 53 -17.281 17.860 39.187 1.00 0.00 H +ATOM 864 N SER 54 -12.763 17.034 41.739 1.00 0.00 N +ATOM 865 CA SER 54 -11.542 17.653 42.260 1.00 0.00 C +ATOM 866 C SER 54 -10.453 16.623 42.504 1.00 0.00 C +ATOM 867 O SER 54 -10.742 15.467 42.800 1.00 0.00 O +ATOM 868 CB SER 54 -11.826 18.421 43.552 1.00 0.00 C +ATOM 869 OG SER 54 -12.245 17.553 44.589 1.00 0.00 O +ATOM 870 H SER 54 -13.355 16.526 42.379 1.00 0.00 H +ATOM 871 HA SER 54 -11.160 18.385 41.548 1.00 0.00 H +ATOM 872 HB2 SER 54 -10.919 18.937 43.870 1.00 0.00 H +ATOM 873 HB3 SER 54 -12.592 19.168 43.356 1.00 0.00 H +ATOM 874 HG SER 54 -12.605 18.091 45.303 1.00 0.00 H +ATOM 875 N GLN 55 -9.201 17.050 42.376 1.00 0.00 N +ATOM 876 CA GLN 55 -8.062 16.176 42.636 1.00 0.00 C +ATOM 877 C GLN 55 -8.030 15.785 44.107 1.00 0.00 C +ATOM 878 O GLN 55 -7.600 14.688 44.459 1.00 0.00 O +ATOM 879 CB GLN 55 -6.756 16.860 42.233 1.00 0.00 C +ATOM 880 CG GLN 55 -5.538 15.945 42.214 1.00 0.00 C +ATOM 881 CD GLN 55 -4.811 15.881 43.548 1.00 0.00 C +ATOM 882 NE2 GLN 55 -3.806 15.012 43.629 1.00 0.00 N +ATOM 883 OE1 GLN 55 -5.139 16.607 44.490 1.00 0.00 O +ATOM 884 H GLN 55 -9.021 18.007 42.112 1.00 0.00 H +ATOM 885 HA GLN 55 -8.179 15.270 42.041 1.00 0.00 H +ATOM 886 HB2 GLN 55 -6.895 17.208 41.208 1.00 0.00 H +ATOM 887 HB3 GLN 55 -6.583 17.751 42.838 1.00 0.00 H +ATOM 888 HG2 GLN 55 -5.821 14.943 41.889 1.00 0.00 H +ATOM 889 HG3 GLN 55 -4.843 16.360 41.491 1.00 0.00 H +ATOM 890 HE21 GLN 55 -3.587 14.419 42.840 1.00 0.00 H +ATOM 891 HE22 GLN 55 -3.275 14.936 44.479 1.00 0.00 H +ATOM 892 N ARG 56 -8.495 16.698 44.955 1.00 0.00 N +ATOM 893 CA ARG 56 -8.552 16.483 46.395 1.00 0.00 C +ATOM 894 C ARG 56 -9.297 15.201 46.745 1.00 0.00 C +ATOM 895 O ARG 56 -8.738 14.297 47.367 1.00 0.00 O +ATOM 896 CB ARG 56 -9.221 17.678 47.074 1.00 0.00 C +ATOM 897 CG ARG 56 -9.098 17.693 48.579 1.00 0.00 C +ATOM 898 CD ARG 56 -9.795 18.905 49.160 1.00 0.00 C +ATOM 899 NE ARG 56 -11.247 18.804 49.061 1.00 0.00 N +ATOM 900 CZ ARG 56 -12.020 18.281 50.008 1.00 0.00 C +ATOM 901 NH1 ARG 56 -11.476 17.810 51.123 1.00 0.00 N1+ +ATOM 902 NH2 ARG 56 -13.336 18.227 49.843 1.00 0.00 N +ATOM 903 H ARG 56 -8.824 17.580 44.588 1.00 0.00 H +ATOM 904 HA ARG 56 -7.529 16.400 46.764 1.00 0.00 H +ATOM 905 HB2 ARG 56 -8.748 18.586 46.695 1.00 0.00 H +ATOM 906 HB3 ARG 56 -10.273 17.717 46.787 1.00 0.00 H +ATOM 907 HG2 ARG 56 -9.529 16.785 49.005 1.00 0.00 H +ATOM 908 HG3 ARG 56 -8.041 17.734 48.846 1.00 0.00 H +ATOM 909 HD2 ARG 56 -9.490 19.029 50.199 1.00 0.00 H +ATOM 910 HD3 ARG 56 -9.470 19.796 48.621 1.00 0.00 H +ATOM 911 HE ARG 56 -11.692 19.153 48.221 1.00 0.00 H +ATOM 912 HH11 ARG 56 -10.478 17.844 51.249 1.00 0.00 H +ATOM 913 HH12 ARG 56 -12.069 17.440 51.853 1.00 0.00 H +ATOM 914 HH21 ARG 56 -13.751 18.631 49.012 1.00 0.00 H +ATOM 915 HH22 ARG 56 -13.936 17.944 50.605 1.00 0.00 H +ATOM 916 N LEU 57 -10.558 15.131 46.326 1.00 0.00 N +ATOM 917 CA LEU 57 -11.415 13.981 46.594 1.00 0.00 C +ATOM 918 C LEU 57 -11.018 12.738 45.794 1.00 0.00 C +ATOM 919 O LEU 57 -11.102 11.612 46.291 1.00 0.00 O +ATOM 920 CB LEU 57 -12.873 14.333 46.294 1.00 0.00 C +ATOM 921 CG LEU 57 -13.541 15.377 47.189 1.00 0.00 C +ATOM 922 CD1 LEU 57 -14.964 15.643 46.730 1.00 0.00 C +ATOM 923 CD2 LEU 57 -13.523 14.917 48.631 1.00 0.00 C +ATOM 924 H LEU 57 -10.954 15.901 45.804 1.00 0.00 H +ATOM 925 HA LEU 57 -11.321 13.715 47.646 1.00 0.00 H +ATOM 926 HB2 LEU 57 -12.934 14.675 45.259 1.00 0.00 H +ATOM 927 HB3 LEU 57 -13.460 13.415 46.359 1.00 0.00 H +ATOM 928 HG LEU 57 -12.983 16.311 47.120 1.00 0.00 H +ATOM 929 HD11 LEU 57 -15.400 16.441 47.332 1.00 0.00 H +ATOM 930 HD12 LEU 57 -14.964 15.955 45.685 1.00 0.00 H +ATOM 931 HD13 LEU 57 -15.567 14.743 46.843 1.00 0.00 H +ATOM 932 HD21 LEU 57 -14.072 15.628 49.247 1.00 0.00 H +ATOM 933 HD22 LEU 57 -14.006 13.947 48.721 1.00 0.00 H +ATOM 934 HD23 LEU 57 -12.502 14.863 49.005 1.00 0.00 H +ATOM 935 N ILE 58 -10.593 12.943 44.553 1.00 0.00 N +ATOM 936 CA ILE 58 -10.268 11.832 43.667 1.00 0.00 C +ATOM 937 C ILE 58 -8.991 11.120 44.120 1.00 0.00 C +ATOM 938 O ILE 58 -8.883 9.896 44.006 1.00 0.00 O +ATOM 939 CB ILE 58 -10.149 12.318 42.203 1.00 0.00 C +ATOM 940 CG1 ILE 58 -11.548 12.653 41.669 1.00 0.00 C +ATOM 941 CG2 ILE 58 -9.486 11.270 41.329 1.00 0.00 C +ATOM 942 CD1 ILE 58 -11.582 13.194 40.263 1.00 0.00 C +ATOM 943 H ILE 58 -10.555 13.883 44.181 1.00 0.00 H +ATOM 944 HA ILE 58 -11.079 11.104 43.715 1.00 0.00 H +ATOM 945 HB ILE 58 -9.527 13.212 42.177 1.00 0.00 H +ATOM 946 HG12 ILE 58 -12.142 11.738 41.684 1.00 0.00 H +ATOM 947 HG13 ILE 58 -12.051 13.362 42.324 1.00 0.00 H +ATOM 948 HG21 ILE 58 -9.362 11.606 40.307 1.00 0.00 H +ATOM 949 HG22 ILE 58 -8.471 11.068 41.668 1.00 0.00 H +ATOM 950 HG23 ILE 58 -10.063 10.344 41.339 1.00 0.00 H +ATOM 951 HD11 ILE 58 -12.608 13.135 39.899 1.00 0.00 H +ATOM 952 HD12 ILE 58 -11.325 14.250 40.285 1.00 0.00 H +ATOM 953 HD13 ILE 58 -10.951 12.668 39.563 1.00 0.00 H +ATOM 954 N LYS 59 -8.041 11.883 44.657 1.00 0.00 N +ATOM 955 CA LYS 59 -6.837 11.307 45.260 1.00 0.00 C +ATOM 956 C LYS 59 -7.195 10.275 46.330 1.00 0.00 C +ATOM 957 O LYS 59 -6.562 9.221 46.424 1.00 0.00 O +ATOM 958 CB LYS 59 -5.955 12.409 45.861 1.00 0.00 C +ATOM 959 CG LYS 59 -4.853 11.914 46.793 1.00 0.00 C +ATOM 960 CD LYS 59 -3.772 12.971 46.977 1.00 0.00 C +ATOM 961 CE LYS 59 -4.371 14.323 47.342 1.00 0.00 C +ATOM 962 NZ LYS 59 -3.345 15.407 47.371 1.00 0.00 N1+ +ATOM 963 H LYS 59 -8.181 12.881 44.723 1.00 0.00 H +ATOM 964 HA LYS 59 -6.288 10.808 44.468 1.00 0.00 H +ATOM 965 HB2 LYS 59 -5.509 12.958 45.030 1.00 0.00 H +ATOM 966 HB3 LYS 59 -6.594 13.090 46.423 1.00 0.00 H +ATOM 967 HG2 LYS 59 -5.282 11.664 47.764 1.00 0.00 H +ATOM 968 HG3 LYS 59 -4.383 11.024 46.377 1.00 0.00 H +ATOM 969 HD2 LYS 59 -3.082 12.650 47.758 1.00 0.00 H +ATOM 970 HD3 LYS 59 -3.220 13.069 46.041 1.00 0.00 H +ATOM 971 HE2 LYS 59 -5.140 14.600 46.619 1.00 0.00 H +ATOM 972 HE3 LYS 59 -4.837 14.239 48.325 1.00 0.00 H +ATOM 973 HZ1 LYS 59 -3.474 15.973 48.198 1.00 0.00 H +ATOM 974 HZ2 LYS 59 -2.418 15.005 47.384 1.00 0.00 H +ATOM 975 HZ3 LYS 59 -3.448 15.993 46.553 1.00 0.00 H +ATOM 976 N GLU 60 -8.218 10.579 47.125 1.00 0.00 N +ATOM 977 CA GLU 60 -8.715 9.639 48.126 1.00 0.00 C +ATOM 978 C GLU 60 -9.429 8.455 47.483 1.00 0.00 C +ATOM 979 O GLU 60 -9.321 7.326 47.957 1.00 0.00 O +ATOM 980 CB GLU 60 -9.668 10.330 49.105 1.00 0.00 C +ATOM 981 CG GLU 60 -9.006 11.224 50.145 1.00 0.00 C +ATOM 982 CD GLU 60 -9.943 11.571 51.291 1.00 0.00 C +ATOM 983 OE1 GLU 60 -10.896 10.800 51.539 1.00 0.00 O +ATOM 984 OE2 GLU 60 -9.735 12.622 51.936 1.00 0.00 O1- +ATOM 985 H GLU 60 -8.701 11.459 47.011 1.00 0.00 H +ATOM 986 HA GLU 60 -7.871 9.244 48.694 1.00 0.00 H +ATOM 987 HB2 GLU 60 -10.404 10.920 48.568 1.00 0.00 H +ATOM 988 HB3 GLU 60 -10.185 9.529 49.631 1.00 0.00 H +ATOM 989 HG2 GLU 60 -8.142 10.704 50.561 1.00 0.00 H +ATOM 990 HG3 GLU 60 -8.658 12.138 49.661 1.00 0.00 H +ATOM 991 N ALA 61 -10.161 8.718 46.405 1.00 0.00 N +ATOM 992 CA ALA 61 -10.963 7.683 45.759 1.00 0.00 C +ATOM 993 C ALA 61 -10.100 6.592 45.128 1.00 0.00 C +ATOM 994 O ALA 61 -10.562 5.470 44.926 1.00 0.00 O +ATOM 995 CB ALA 61 -11.882 8.304 44.712 1.00 0.00 C +ATOM 996 H ALA 61 -10.227 9.665 46.059 1.00 0.00 H +ATOM 997 HA ALA 61 -11.594 7.223 46.519 1.00 0.00 H +ATOM 998 HB1 ALA 61 -12.592 7.557 44.361 1.00 0.00 H +ATOM 999 HB2 ALA 61 -12.438 9.132 45.154 1.00 0.00 H +ATOM 1000 HB3 ALA 61 -11.299 8.670 43.866 1.00 0.00 H +ATOM 1001 N CYS 62 -8.845 6.916 44.829 1.00 0.00 N +ATOM 1002 CA CYS 62 -7.955 5.969 44.161 1.00 0.00 C +ATOM 1003 C CYS 62 -7.171 5.112 45.151 1.00 0.00 C +ATOM 1004 O CYS 62 -6.314 4.320 44.755 1.00 0.00 O +ATOM 1005 CB CYS 62 -6.995 6.711 43.234 1.00 0.00 C +ATOM 1006 SG CYS 62 -7.826 7.571 41.888 1.00 0.00 S +ATOM 1007 H CYS 62 -8.508 7.848 45.021 1.00 0.00 H +ATOM 1008 HA CYS 62 -8.548 5.291 43.546 1.00 0.00 H +ATOM 1009 HB2 CYS 62 -6.470 7.452 43.833 1.00 0.00 H +ATOM 1010 HB3 CYS 62 -6.255 6.027 42.837 1.00 0.00 H +ATOM 1011 HG CYS 62 -8.488 8.432 42.669 1.00 0.00 H +ATOM 1012 N ASP 63 -7.466 5.287 46.437 1.00 0.00 N +ATOM 1013 CA ASP 63 -6.950 4.415 47.489 1.00 0.00 C +ATOM 1014 C ASP 63 -7.620 3.049 47.379 1.00 0.00 C +ATOM 1015 O ASP 63 -8.763 2.878 47.803 1.00 0.00 O +ATOM 1016 CB ASP 63 -7.206 5.035 48.867 1.00 0.00 C +ATOM 1017 CG ASP 63 -6.498 4.300 49.999 1.00 0.00 C +ATOM 1018 OD1 ASP 63 -6.094 3.131 49.821 1.00 0.00 O +ATOM 1019 OD2 ASP 63 -6.366 4.901 51.087 1.00 0.00 O1- +ATOM 1020 H ASP 63 -8.172 5.961 46.698 1.00 0.00 H +ATOM 1021 HA ASP 63 -5.872 4.305 47.363 1.00 0.00 H +ATOM 1022 HB2 ASP 63 -6.839 6.063 48.853 1.00 0.00 H +ATOM 1023 HB3 ASP 63 -8.276 5.067 49.074 1.00 0.00 H +ATOM 1024 N GLU 64 -6.904 2.080 46.817 1.00 0.00 N +ATOM 1025 CA GLU 64 -7.466 0.757 46.552 1.00 0.00 C +ATOM 1026 C GLU 64 -7.930 0.025 47.814 1.00 0.00 C +ATOM 1027 O GLU 64 -8.758 -0.887 47.738 1.00 0.00 O +ATOM 1028 CB GLU 64 -6.445 -0.105 45.810 1.00 0.00 C +ATOM 1029 CG GLU 64 -5.940 0.515 44.525 1.00 0.00 C +ATOM 1030 CD GLU 64 -5.241 -0.490 43.636 1.00 0.00 C +ATOM 1031 OE1 GLU 64 -5.944 -1.238 42.925 1.00 0.00 O +ATOM 1032 OE2 GLU 64 -3.992 -0.532 43.647 1.00 0.00 O1- +ATOM 1033 H GLU 64 -5.972 2.280 46.484 1.00 0.00 H +ATOM 1034 HA GLU 64 -8.325 0.887 45.898 1.00 0.00 H +ATOM 1035 HB2 GLU 64 -5.593 -0.308 46.461 1.00 0.00 H +ATOM 1036 HB3 GLU 64 -6.917 -1.057 45.563 1.00 0.00 H +ATOM 1037 HG2 GLU 64 -6.786 0.930 43.974 1.00 0.00 H +ATOM 1038 HG3 GLU 64 -5.257 1.334 44.759 1.00 0.00 H +ATOM 1039 N SER 65 -7.399 0.422 48.968 1.00 0.00 N +ATOM 1040 CA SER 65 -7.771 -0.208 50.233 1.00 0.00 C +ATOM 1041 C SER 65 -9.127 0.297 50.716 1.00 0.00 C +ATOM 1042 O SER 65 -9.831 -0.399 51.446 1.00 0.00 O +ATOM 1043 CB SER 65 -6.708 0.043 51.306 1.00 0.00 C +ATOM 1044 OG SER 65 -6.689 1.405 51.698 1.00 0.00 O +ATOM 1045 H SER 65 -6.743 1.193 48.983 1.00 0.00 H +ATOM 1046 HA SER 65 -7.839 -1.286 50.082 1.00 0.00 H +ATOM 1047 HB2 SER 65 -6.937 -0.567 52.180 1.00 0.00 H +ATOM 1048 HB3 SER 65 -5.726 -0.242 50.926 1.00 0.00 H +ATOM 1049 HG SER 65 -6.344 1.953 50.974 1.00 0.00 H +ATOM 1050 N ARG 66 -9.489 1.507 50.302 1.00 0.00 N +ATOM 1051 CA ARG 66 -10.772 2.086 50.680 1.00 0.00 C +ATOM 1052 C ARG 66 -11.826 1.887 49.593 1.00 0.00 C +ATOM 1053 O ARG 66 -13.003 1.670 49.889 1.00 0.00 O +ATOM 1054 CB ARG 66 -10.621 3.577 50.983 1.00 0.00 C +ATOM 1055 CG ARG 66 -9.640 3.897 52.096 1.00 0.00 C +ATOM 1056 CD ARG 66 -9.516 5.397 52.289 1.00 0.00 C +ATOM 1057 NE ARG 66 -10.774 5.998 52.718 1.00 0.00 N +ATOM 1058 CZ ARG 66 -10.996 7.308 52.757 1.00 0.00 C +ATOM 1059 NH1 ARG 66 -10.044 8.154 52.378 1.00 0.00 N1+ +ATOM 1060 NH2 ARG 66 -12.170 7.775 53.167 1.00 0.00 N +ATOM 1061 H ARG 66 -8.878 2.041 49.699 1.00 0.00 H +ATOM 1062 HA ARG 66 -11.143 1.609 51.588 1.00 0.00 H +ATOM 1063 HB2 ARG 66 -10.279 4.078 50.079 1.00 0.00 H +ATOM 1064 HB3 ARG 66 -11.606 3.968 51.243 1.00 0.00 H +ATOM 1065 HG2 ARG 66 -9.973 3.433 53.025 1.00 0.00 H +ATOM 1066 HG3 ARG 66 -8.655 3.503 51.847 1.00 0.00 H +ATOM 1067 HD2 ARG 66 -8.753 5.590 53.045 1.00 0.00 H +ATOM 1068 HD3 ARG 66 -9.192 5.844 51.348 1.00 0.00 H +ATOM 1069 HE ARG 66 -11.516 5.377 53.005 1.00 0.00 H +ATOM 1070 HH11 ARG 66 -9.156 7.801 52.056 1.00 0.00 H +ATOM 1071 HH12 ARG 66 -10.238 9.147 52.360 1.00 0.00 H +ATOM 1072 HH21 ARG 66 -12.945 7.154 53.307 1.00 0.00 H +ATOM 1073 HH22 ARG 66 -12.296 8.773 53.154 1.00 0.00 H +ATOM 1074 N PHE 67 -11.399 1.962 48.336 1.00 0.00 N +ATOM 1075 CA PHE 67 -12.332 1.917 47.214 1.00 0.00 C +ATOM 1076 C PHE 67 -11.919 0.897 46.158 1.00 0.00 C +ATOM 1077 O PHE 67 -10.736 0.728 45.865 1.00 0.00 O +ATOM 1078 CB PHE 67 -12.461 3.305 46.587 1.00 0.00 C +ATOM 1079 CG PHE 67 -12.915 4.365 47.554 1.00 0.00 C +ATOM 1080 CD1 PHE 67 -14.264 4.566 47.801 1.00 0.00 C +ATOM 1081 CD2 PHE 67 -11.994 5.159 48.218 1.00 0.00 C +ATOM 1082 CE1 PHE 67 -14.690 5.540 48.689 1.00 0.00 C +ATOM 1083 CE2 PHE 67 -12.413 6.136 49.109 1.00 0.00 C +ATOM 1084 CZ PHE 67 -13.764 6.325 49.344 1.00 0.00 C +ATOM 1085 H PHE 67 -10.421 2.115 48.139 1.00 0.00 H +ATOM 1086 HA PHE 67 -13.321 1.633 47.568 1.00 0.00 H +ATOM 1087 HB2 PHE 67 -11.489 3.577 46.183 1.00 0.00 H +ATOM 1088 HB3 PHE 67 -13.169 3.256 45.760 1.00 0.00 H +ATOM 1089 HD1 PHE 67 -14.996 3.955 47.293 1.00 0.00 H +ATOM 1090 HD2 PHE 67 -10.937 5.025 48.032 1.00 0.00 H +ATOM 1091 HE1 PHE 67 -15.745 5.674 48.870 1.00 0.00 H +ATOM 1092 HE2 PHE 67 -11.681 6.743 49.621 1.00 0.00 H +ATOM 1093 HZ PHE 67 -14.095 7.056 50.067 1.00 0.00 H +ATOM 1094 N ASP 68 -12.913 0.219 45.597 1.00 0.00 N +ATOM 1095 CA ASP 68 -12.688 -0.814 44.592 1.00 0.00 C +ATOM 1096 C ASP 68 -13.410 -0.396 43.312 1.00 0.00 C +ATOM 1097 O ASP 68 -14.245 0.512 43.341 1.00 0.00 O +ATOM 1098 CB ASP 68 -13.178 -2.176 45.116 1.00 0.00 C +ATOM 1099 CG ASP 68 -12.895 -3.331 44.159 1.00 0.00 C +ATOM 1100 OD1 ASP 68 -13.464 -4.424 44.373 1.00 0.00 O +ATOM 1101 OD2 ASP 68 -12.116 -3.156 43.198 1.00 0.00 O1- +ATOM 1102 H ASP 68 -13.868 0.410 45.866 1.00 0.00 H +ATOM 1103 HA ASP 68 -11.625 -0.904 44.367 1.00 0.00 H +ATOM 1104 HB2 ASP 68 -12.669 -2.390 46.057 1.00 0.00 H +ATOM 1105 HB3 ASP 68 -14.239 -2.099 45.318 1.00 0.00 H +ATOM 1106 N LYS 69 -13.080 -1.029 42.189 1.00 0.00 N +ATOM 1107 CA LYS 69 -13.733 -0.695 40.927 1.00 0.00 C +ATOM 1108 C LYS 69 -15.207 -1.074 40.948 1.00 0.00 C +ATOM 1109 O LYS 69 -15.569 -2.191 41.320 1.00 0.00 O +ATOM 1110 CB LYS 69 -13.051 -1.382 39.741 1.00 0.00 C +ATOM 1111 CG LYS 69 -13.916 -1.338 38.487 1.00 0.00 C +ATOM 1112 CD LYS 69 -13.204 -1.775 37.226 1.00 0.00 C +ATOM 1113 CE LYS 69 -14.174 -1.720 36.049 1.00 0.00 C +ATOM 1114 NZ LYS 69 -13.543 -2.008 34.727 1.00 0.00 N1+ +ATOM 1115 H LYS 69 -12.357 -1.731 42.190 1.00 0.00 H +ATOM 1116 HA LYS 69 -13.664 0.376 40.768 1.00 0.00 H +ATOM 1117 HB2 LYS 69 -12.097 -0.889 39.551 1.00 0.00 H +ATOM 1118 HB3 LYS 69 -12.860 -2.426 39.991 1.00 0.00 H +ATOM 1119 HG2 LYS 69 -14.781 -1.992 38.612 1.00 0.00 H +ATOM 1120 HG3 LYS 69 -14.266 -0.315 38.336 1.00 0.00 H +ATOM 1121 HD2 LYS 69 -12.359 -1.112 37.037 1.00 0.00 H +ATOM 1122 HD3 LYS 69 -12.850 -2.772 37.378 1.00 0.00 H +ATOM 1123 HE2 LYS 69 -14.976 -2.438 36.224 1.00 0.00 H +ATOM 1124 HE3 LYS 69 -14.615 -0.723 36.013 1.00 0.00 H +ATOM 1125 HZ1 LYS 69 -13.175 -2.949 34.726 1.00 0.00 H +ATOM 1126 HZ2 LYS 69 -14.234 -1.932 33.992 1.00 0.00 H +ATOM 1127 HZ3 LYS 69 -12.799 -1.347 34.551 1.00 0.00 H +ATOM 1128 N ASN 70 -16.052 -0.133 40.547 1.00 0.00 N +ATOM 1129 CA ASN 70 -17.472 -0.403 40.397 1.00 0.00 C +ATOM 1130 C ASN 70 -17.870 -0.496 38.931 1.00 0.00 C +ATOM 1131 O ASN 70 -17.368 0.249 38.087 1.00 0.00 O +ATOM 1132 CB ASN 70 -18.304 0.679 41.083 1.00 0.00 C +ATOM 1133 CG ASN 70 -19.793 0.433 40.957 1.00 0.00 C +ATOM 1134 ND2 ASN 70 -20.549 1.494 40.692 1.00 0.00 N +ATOM 1135 OD1 ASN 70 -20.260 -0.698 41.089 1.00 0.00 O +ATOM 1136 H ASN 70 -15.702 0.772 40.267 1.00 0.00 H +ATOM 1137 HA ASN 70 -17.723 -1.350 40.874 1.00 0.00 H +ATOM 1138 HB2 ASN 70 -18.052 0.709 42.135 1.00 0.00 H +ATOM 1139 HB3 ASN 70 -18.056 1.644 40.652 1.00 0.00 H +ATOM 1140 HD21 ASN 70 -21.553 1.390 40.642 1.00 0.00 H +ATOM 1141 HD22 ASN 70 -20.128 2.407 40.600 1.00 0.00 H +ATOM 1142 N LEU 71 -18.767 -1.428 38.633 1.00 0.00 N +ATOM 1143 CA LEU 71 -19.436 -1.448 37.347 1.00 0.00 C +ATOM 1144 C LEU 71 -20.572 -0.436 37.379 1.00 0.00 C +ATOM 1145 O LEU 71 -21.578 -0.654 38.057 1.00 0.00 O +ATOM 1146 CB LEU 71 -19.974 -2.844 37.032 1.00 0.00 C +ATOM 1147 CG LEU 71 -18.967 -3.996 37.007 1.00 0.00 C +ATOM 1148 CD1 LEU 71 -19.645 -5.264 36.528 1.00 0.00 C +ATOM 1149 CD2 LEU 71 -17.769 -3.664 36.129 1.00 0.00 C +ATOM 1150 H LEU 71 -19.133 -2.018 39.368 1.00 0.00 H +ATOM 1151 HA LEU 71 -18.737 -1.164 36.560 1.00 0.00 H +ATOM 1152 HB2 LEU 71 -20.742 -3.097 37.764 1.00 0.00 H +ATOM 1153 HB3 LEU 71 -20.462 -2.793 36.056 1.00 0.00 H +ATOM 1154 HG LEU 71 -18.606 -4.166 38.022 1.00 0.00 H +ATOM 1155 HD11 LEU 71 -18.974 -6.113 36.662 1.00 0.00 H +ATOM 1156 HD12 LEU 71 -20.563 -5.433 37.087 1.00 0.00 H +ATOM 1157 HD13 LEU 71 -19.899 -5.178 35.471 1.00 0.00 H +ATOM 1158 HD21 LEU 71 -17.110 -4.531 36.073 1.00 0.00 H +ATOM 1159 HD22 LEU 71 -18.098 -3.404 35.123 1.00 0.00 H +ATOM 1160 HD23 LEU 71 -17.204 -2.836 36.556 1.00 0.00 H +ATOM 1161 N SER 72 -20.406 0.675 36.664 1.00 0.00 N +ATOM 1162 CA SER 72 -21.470 1.670 36.527 1.00 0.00 C +ATOM 1163 C SER 72 -22.637 1.053 35.774 1.00 0.00 C +ATOM 1164 O SER 72 -22.515 -0.047 35.235 1.00 0.00 O +ATOM 1165 CB SER 72 -20.969 2.914 35.796 1.00 0.00 C +ATOM 1166 OG SER 72 -20.638 2.609 34.451 1.00 0.00 O +ATOM 1167 H SER 72 -19.551 0.816 36.148 1.00 0.00 H +ATOM 1168 HA SER 72 -21.806 1.969 37.521 1.00 0.00 H +ATOM 1169 HB2 SER 72 -21.745 3.680 35.807 1.00 0.00 H +ATOM 1170 HB3 SER 72 -20.091 3.304 36.304 1.00 0.00 H +ATOM 1171 HG SER 72 -20.258 3.396 34.050 1.00 0.00 H +ATOM 1172 N GLN 73 -23.767 1.748 35.728 1.00 0.00 N +ATOM 1173 CA GLN 73 -24.914 1.211 35.006 1.00 0.00 C +ATOM 1174 C GLN 73 -24.541 1.015 33.534 1.00 0.00 C +ATOM 1175 O GLN 73 -25.015 0.082 32.888 1.00 0.00 O +ATOM 1176 CB GLN 73 -26.139 2.122 35.139 1.00 0.00 C +ATOM 1177 CG GLN 73 -27.437 1.450 34.698 1.00 0.00 C +ATOM 1178 CD GLN 73 -28.581 2.431 34.487 1.00 0.00 C +ATOM 1179 NE2 GLN 73 -29.785 1.902 34.300 1.00 0.00 N +ATOM 1180 OE1 GLN 73 -28.383 3.647 34.484 1.00 0.00 O +ATOM 1181 H GLN 73 -23.850 2.638 36.200 1.00 0.00 H +ATOM 1182 HA GLN 73 -25.162 0.240 35.437 1.00 0.00 H +ATOM 1183 HB2 GLN 73 -26.251 2.429 36.180 1.00 0.00 H +ATOM 1184 HB3 GLN 73 -25.956 3.014 34.538 1.00 0.00 H +ATOM 1185 HG2 GLN 73 -27.279 0.923 33.761 1.00 0.00 H +ATOM 1186 HG3 GLN 73 -27.727 0.713 35.448 1.00 0.00 H +ATOM 1187 HE21 GLN 73 -30.574 2.519 34.175 1.00 0.00 H +ATOM 1188 HE22 GLN 73 -29.911 0.903 34.342 1.00 0.00 H +ATOM 1189 N ALA 74 -23.672 1.886 33.022 1.00 0.00 N +ATOM 1190 CA ALA 74 -23.171 1.772 31.655 1.00 0.00 C +ATOM 1191 C ALA 74 -22.471 0.437 31.434 1.00 0.00 C +ATOM 1192 O ALA 74 -22.859 -0.334 30.558 1.00 0.00 O +ATOM 1193 CB ALA 74 -22.224 2.921 31.333 1.00 0.00 C +ATOM 1194 H ALA 74 -23.318 2.636 33.597 1.00 0.00 H +ATOM 1195 HA ALA 74 -24.020 1.833 30.972 1.00 0.00 H +ATOM 1196 HB1 ALA 74 -21.350 2.906 31.980 1.00 0.00 H +ATOM 1197 HB2 ALA 74 -21.893 2.830 30.298 1.00 0.00 H +ATOM 1198 HB3 ALA 74 -22.744 3.872 31.450 1.00 0.00 H +ATOM 1199 N LEU 75 -21.441 0.165 32.230 1.00 0.00 N +ATOM 1200 CA LEU 75 -20.698 -1.084 32.106 1.00 0.00 C +ATOM 1201 C LEU 75 -21.575 -2.315 32.341 1.00 0.00 C +ATOM 1202 O LEU 75 -21.333 -3.368 31.749 1.00 0.00 O +ATOM 1203 CB LEU 75 -19.511 -1.098 33.073 1.00 0.00 C +ATOM 1204 CG LEU 75 -18.266 -0.325 32.638 1.00 0.00 C +ATOM 1205 CD1 LEU 75 -17.141 -0.543 33.634 1.00 0.00 C +ATOM 1206 CD2 LEU 75 -17.832 -0.735 31.237 1.00 0.00 C +ATOM 1207 H LEU 75 -21.168 0.825 32.944 1.00 0.00 H +ATOM 1208 HA LEU 75 -20.359 -1.172 31.080 1.00 0.00 H +ATOM 1209 HB2 LEU 75 -19.840 -0.732 34.047 1.00 0.00 H +ATOM 1210 HB3 LEU 75 -19.210 -2.138 33.210 1.00 0.00 H +ATOM 1211 HG LEU 75 -18.508 0.739 32.622 1.00 0.00 H +ATOM 1212 HD11 LEU 75 -16.269 0.040 33.337 1.00 0.00 H +ATOM 1213 HD12 LEU 75 -17.456 -0.219 34.626 1.00 0.00 H +ATOM 1214 HD13 LEU 75 -16.869 -1.599 33.671 1.00 0.00 H +ATOM 1215 HD21 LEU 75 -16.922 -0.190 30.981 1.00 0.00 H +ATOM 1216 HD22 LEU 75 -17.597 -1.789 31.205 1.00 0.00 H +ATOM 1217 HD23 LEU 75 -18.565 -0.471 30.480 1.00 0.00 H +ATOM 1218 N LYS 76 -22.584 -2.185 33.202 1.00 0.00 N +ATOM 1219 CA LYS 76 -23.524 -3.280 33.460 1.00 0.00 C +ATOM 1220 C LYS 76 -24.273 -3.644 32.180 1.00 0.00 C +ATOM 1221 O LYS 76 -24.597 -4.809 31.936 1.00 0.00 O +ATOM 1222 CB LYS 76 -24.523 -2.906 34.564 1.00 0.00 C +ATOM 1223 CG LYS 76 -23.956 -2.884 35.987 1.00 0.00 C +ATOM 1224 CD LYS 76 -25.083 -2.868 37.023 1.00 0.00 C +ATOM 1225 CE LYS 76 -24.574 -2.863 38.468 1.00 0.00 C +ATOM 1226 NZ LYS 76 -24.111 -1.519 38.923 1.00 0.00 N1+ +ATOM 1227 H LYS 76 -22.731 -1.303 33.673 1.00 0.00 H +ATOM 1228 HA LYS 76 -22.965 -4.162 33.777 1.00 0.00 H +ATOM 1229 HB2 LYS 76 -24.984 -1.946 34.347 1.00 0.00 H +ATOM 1230 HB3 LYS 76 -25.316 -3.655 34.541 1.00 0.00 H +ATOM 1231 HG2 LYS 76 -23.367 -3.789 36.141 1.00 0.00 H +ATOM 1232 HG3 LYS 76 -23.305 -2.038 36.145 1.00 0.00 H +ATOM 1233 HD2 LYS 76 -25.722 -1.998 36.861 1.00 0.00 H +ATOM 1234 HD3 LYS 76 -25.689 -3.765 36.888 1.00 0.00 H +ATOM 1235 HE2 LYS 76 -25.388 -3.182 39.121 1.00 0.00 H +ATOM 1236 HE3 LYS 76 -23.758 -3.581 38.562 1.00 0.00 H +ATOM 1237 HZ1 LYS 76 -23.771 -1.577 39.874 1.00 0.00 H +ATOM 1238 HZ2 LYS 76 -23.360 -1.191 38.332 1.00 0.00 H +ATOM 1239 HZ3 LYS 76 -24.872 -0.855 38.894 1.00 0.00 H +ATOM 1240 N PHE 77 -24.542 -2.631 31.365 1.00 0.00 N +ATOM 1241 CA PHE 77 -25.194 -2.829 30.079 1.00 0.00 C +ATOM 1242 C PHE 77 -24.205 -3.347 29.041 1.00 0.00 C +ATOM 1243 O PHE 77 -24.534 -4.234 28.253 1.00 0.00 O +ATOM 1244 CB PHE 77 -25.842 -1.526 29.603 1.00 0.00 C +ATOM 1245 CG PHE 77 -27.031 -1.107 30.424 1.00 0.00 C +ATOM 1246 CD1 PHE 77 -27.823 -2.056 31.055 1.00 0.00 C +ATOM 1247 CD2 PHE 77 -27.356 0.231 30.570 1.00 0.00 C +ATOM 1248 CE1 PHE 77 -28.918 -1.678 31.813 1.00 0.00 C +ATOM 1249 CE2 PHE 77 -28.453 0.615 31.329 1.00 0.00 C +ATOM 1250 CZ PHE 77 -29.232 -0.343 31.951 1.00 0.00 C +ATOM 1251 H PHE 77 -24.276 -1.692 31.626 1.00 0.00 H +ATOM 1252 HA PHE 77 -25.932 -3.625 30.155 1.00 0.00 H +ATOM 1253 HB2 PHE 77 -25.108 -0.723 29.588 1.00 0.00 H +ATOM 1254 HB3 PHE 77 -26.190 -1.671 28.579 1.00 0.00 H +ATOM 1255 HD1 PHE 77 -27.653 -3.117 30.984 1.00 0.00 H +ATOM 1256 HD2 PHE 77 -26.743 0.990 30.104 1.00 0.00 H +ATOM 1257 HE1 PHE 77 -29.539 -2.426 32.285 1.00 0.00 H +ATOM 1258 HE2 PHE 77 -28.704 1.660 31.427 1.00 0.00 H +ATOM 1259 HZ PHE 77 -30.100 -0.056 32.524 1.00 0.00 H +ATOM 1260 N VAL 78 -22.990 -2.802 29.048 1.00 0.00 N +ATOM 1261 CA VAL 78 -21.950 -3.223 28.106 1.00 0.00 C +ATOM 1262 C VAL 78 -21.634 -4.701 28.309 1.00 0.00 C +ATOM 1263 O VAL 78 -21.227 -5.406 27.387 1.00 0.00 O +ATOM 1264 CB VAL 78 -20.665 -2.383 28.270 1.00 0.00 C +ATOM 1265 CG1 VAL 78 -19.615 -2.792 27.249 1.00 0.00 C +ATOM 1266 CG2 VAL 78 -20.978 -0.910 28.129 1.00 0.00 C +ATOM 1267 H VAL 78 -22.777 -2.065 29.705 1.00 0.00 H +ATOM 1268 HA VAL 78 -22.329 -3.088 27.092 1.00 0.00 H +ATOM 1269 HB VAL 78 -20.264 -2.553 29.269 1.00 0.00 H +ATOM 1270 HG11 VAL 78 -18.773 -2.101 27.294 1.00 0.00 H +ATOM 1271 HG12 VAL 78 -19.235 -3.791 27.461 1.00 0.00 H +ATOM 1272 HG13 VAL 78 -20.034 -2.772 26.242 1.00 0.00 H +ATOM 1273 HG21 VAL 78 -20.283 -0.323 28.729 1.00 0.00 H +ATOM 1274 HG22 VAL 78 -20.856 -0.616 27.086 1.00 0.00 H +ATOM 1275 HG23 VAL 78 -21.996 -0.646 28.383 1.00 0.00 H +ATOM 1276 N ARG 79 -21.855 -5.157 29.535 1.00 0.00 N +ATOM 1277 CA ARG 79 -21.651 -6.545 29.923 1.00 0.00 C +ATOM 1278 C ARG 79 -22.494 -7.505 29.070 1.00 0.00 C +ATOM 1279 O ARG 79 -22.167 -8.685 28.941 1.00 0.00 O +ATOM 1280 CB ARG 79 -21.975 -6.694 31.411 1.00 0.00 C +ATOM 1281 CG ARG 79 -21.480 -7.953 32.073 1.00 0.00 C +ATOM 1282 CD ARG 79 -21.657 -7.844 33.578 1.00 0.00 C +ATOM 1283 NE ARG 79 -21.566 -9.143 34.235 1.00 0.00 N +ATOM 1284 CZ ARG 79 -20.456 -9.634 34.770 1.00 0.00 C +ATOM 1285 NH1 ARG 79 -19.333 -8.930 34.731 1.00 0.00 N1+ +ATOM 1286 NH2 ARG 79 -20.469 -10.827 35.347 1.00 0.00 N +ATOM 1287 H ARG 79 -22.182 -4.520 30.248 1.00 0.00 H +ATOM 1288 HA ARG 79 -20.599 -6.790 29.769 1.00 0.00 H +ATOM 1289 HB2 ARG 79 -21.534 -5.855 31.946 1.00 0.00 H +ATOM 1290 HB3 ARG 79 -23.055 -6.657 31.535 1.00 0.00 H +ATOM 1291 HG2 ARG 79 -22.004 -8.825 31.679 1.00 0.00 H +ATOM 1292 HG3 ARG 79 -20.425 -8.022 31.905 1.00 0.00 H +ATOM 1293 HD2 ARG 79 -20.939 -7.133 33.988 1.00 0.00 H +ATOM 1294 HD3 ARG 79 -22.656 -7.455 33.778 1.00 0.00 H +ATOM 1295 HE ARG 79 -22.402 -9.707 34.261 1.00 0.00 H +ATOM 1296 HH11 ARG 79 -19.311 -8.051 34.243 1.00 0.00 H +ATOM 1297 HH12 ARG 79 -18.499 -9.317 35.146 1.00 0.00 H +ATOM 1298 HH21 ARG 79 -19.617 -11.207 35.744 1.00 0.00 H +ATOM 1299 HH22 ARG 79 -21.301 -11.395 35.333 1.00 0.00 H +ATOM 1300 N ASP 80 -23.571 -6.993 28.477 1.00 0.00 N +ATOM 1301 CA ASP 80 -24.387 -7.785 27.556 1.00 0.00 C +ATOM 1302 C ASP 80 -23.647 -8.003 26.234 1.00 0.00 C +ATOM 1303 O ASP 80 -24.009 -8.878 25.450 1.00 0.00 O +ATOM 1304 CB ASP 80 -25.737 -7.108 27.293 1.00 0.00 C +ATOM 1305 CG ASP 80 -26.595 -6.993 28.544 1.00 0.00 C +ATOM 1306 OD1 ASP 80 -26.422 -7.812 29.473 1.00 0.00 O +ATOM 1307 OD2 ASP 80 -27.451 -6.079 28.592 1.00 0.00 O1- +ATOM 1308 H ASP 80 -23.823 -6.028 28.630 1.00 0.00 H +ATOM 1309 HA ASP 80 -24.575 -8.764 27.999 1.00 0.00 H +ATOM 1310 HB2 ASP 80 -25.574 -6.120 26.862 1.00 0.00 H +ATOM 1311 HB3 ASP 80 -26.290 -7.702 26.564 1.00 0.00 H +ATOM 1312 N ILE 81 -22.613 -7.197 26.000 1.00 0.00 N +ATOM 1313 CA ILE 81 -21.768 -7.321 24.815 1.00 0.00 C +ATOM 1314 C ILE 81 -20.467 -8.050 25.129 1.00 0.00 C +ATOM 1315 O ILE 81 -20.065 -8.968 24.411 1.00 0.00 O +ATOM 1316 CB ILE 81 -21.410 -5.939 24.221 1.00 0.00 C +ATOM 1317 CG1 ILE 81 -22.670 -5.111 23.968 1.00 0.00 C +ATOM 1318 CG2 ILE 81 -20.588 -6.096 22.946 1.00 0.00 C +ATOM 1319 CD1 ILE 81 -22.383 -3.697 23.546 1.00 0.00 C +ATOM 1320 H ILE 81 -22.415 -6.467 26.661 1.00 0.00 H +ATOM 1321 HA ILE 81 -22.294 -7.887 24.047 1.00 0.00 H +ATOM 1322 HB ILE 81 -20.792 -5.394 24.933 1.00 0.00 H +ATOM 1323 HG12 ILE 81 -23.279 -5.593 23.203 1.00 0.00 H +ATOM 1324 HG13 ILE 81 -23.258 -5.042 24.883 1.00 0.00 H +ATOM 1325 HG21 ILE 81 -20.338 -5.127 22.517 1.00 0.00 H +ATOM 1326 HG22 ILE 81 -19.644 -6.594 23.156 1.00 0.00 H +ATOM 1327 HG23 ILE 81 -21.145 -6.676 22.209 1.00 0.00 H +ATOM 1328 HD11 ILE 81 -23.302 -3.114 23.594 1.00 0.00 H +ATOM 1329 HD12 ILE 81 -21.654 -3.249 24.221 1.00 0.00 H +ATOM 1330 HD13 ILE 81 -22.009 -3.663 22.523 1.00 0.00 H +ATOM 1331 N ALA 82 -19.815 -7.630 26.211 1.00 0.00 N +ATOM 1332 CA ALA 82 -18.471 -8.101 26.532 1.00 0.00 C +ATOM 1333 C ALA 82 -18.421 -9.121 27.673 1.00 0.00 C +ATOM 1334 O ALA 82 -17.339 -9.585 28.035 1.00 0.00 O +ATOM 1335 CB ALA 82 -17.582 -6.919 26.864 1.00 0.00 C +ATOM 1336 H ALA 82 -20.209 -6.891 26.774 1.00 0.00 H +ATOM 1337 HA ALA 82 -18.038 -8.586 25.656 1.00 0.00 H +ATOM 1338 HB1 ALA 82 -16.569 -7.256 27.078 1.00 0.00 H +ATOM 1339 HB2 ALA 82 -17.551 -6.237 26.013 1.00 0.00 H +ATOM 1340 HB3 ALA 82 -17.977 -6.386 27.730 1.00 0.00 H +ATOM 1341 N GLY 83 -19.578 -9.469 28.232 1.00 0.00 N +ATOM 1342 CA GLY 83 -19.643 -10.449 29.305 1.00 0.00 C +ATOM 1343 C GLY 83 -18.751 -10.118 30.488 1.00 0.00 C +ATOM 1344 O GLY 83 -18.657 -8.959 30.901 1.00 0.00 O +ATOM 1345 H GLY 83 -20.444 -9.069 27.900 1.00 0.00 H +ATOM 1346 HA2 GLY 83 -20.668 -10.546 29.658 1.00 0.00 H +ATOM 1347 HA3 GLY 83 -19.347 -11.415 28.907 1.00 0.00 H +ATOM 1348 N ASP 84 -18.090 -11.136 31.034 1.00 0.00 N +ATOM 1349 CA ASP 84 -17.152 -10.928 32.133 1.00 0.00 C +ATOM 1350 C ASP 84 -15.721 -10.828 31.598 1.00 0.00 C +ATOM 1351 O ASP 84 -14.789 -11.430 32.139 1.00 0.00 O +ATOM 1352 CB ASP 84 -17.273 -12.047 33.183 1.00 0.00 C +ATOM 1353 CG ASP 84 -17.013 -13.435 32.611 1.00 0.00 C +ATOM 1354 OD1 ASP 84 -17.133 -13.616 31.380 1.00 0.00 O +ATOM 1355 OD2 ASP 84 -16.690 -14.350 33.400 1.00 0.00 O1- +ATOM 1356 H ASP 84 -18.188 -12.073 30.662 1.00 0.00 H +ATOM 1357 HA ASP 84 -17.381 -9.991 32.639 1.00 0.00 H +ATOM 1358 HB2 ASP 84 -16.583 -11.856 34.006 1.00 0.00 H +ATOM 1359 HB3 ASP 84 -18.285 -12.029 33.589 1.00 0.00 H +ATOM 1360 N GLY 85 -15.560 -10.058 30.525 1.00 0.00 N +ATOM 1361 CA GLY 85 -14.249 -9.762 29.982 1.00 0.00 C +ATOM 1362 C GLY 85 -13.505 -8.828 30.914 1.00 0.00 C +ATOM 1363 O GLY 85 -14.057 -8.383 31.919 1.00 0.00 O +ATOM 1364 H GLY 85 -16.366 -9.631 30.090 1.00 0.00 H +ATOM 1365 HA2 GLY 85 -13.688 -10.687 29.853 1.00 0.00 H +ATOM 1366 HA3 GLY 85 -14.364 -9.287 29.009 1.00 0.00 H +ATOM 1367 N LEU 86 -12.258 -8.516 30.580 1.00 0.00 N +ATOM 1368 CA LEU 86 -11.398 -7.746 31.476 1.00 0.00 C +ATOM 1369 C LEU 86 -11.988 -6.413 31.937 1.00 0.00 C +ATOM 1370 O LEU 86 -11.799 -6.018 33.085 1.00 0.00 O +ATOM 1371 CB LEU 86 -10.046 -7.499 30.810 1.00 0.00 C +ATOM 1372 CG LEU 86 -8.983 -8.543 31.147 1.00 0.00 C +ATOM 1373 CD1 LEU 86 -7.721 -8.276 30.359 1.00 0.00 C +ATOM 1374 CD2 LEU 86 -8.700 -8.522 32.643 1.00 0.00 C +ATOM 1375 H LEU 86 -11.854 -8.903 29.737 1.00 0.00 H +ATOM 1376 HA LEU 86 -11.256 -8.345 32.375 1.00 0.00 H +ATOM 1377 HB2 LEU 86 -10.180 -7.457 29.727 1.00 0.00 H +ATOM 1378 HB3 LEU 86 -9.665 -6.522 31.115 1.00 0.00 H +ATOM 1379 HG LEU 86 -9.347 -9.535 30.873 1.00 0.00 H +ATOM 1380 HD11 LEU 86 -6.942 -8.986 30.637 1.00 0.00 H +ATOM 1381 HD12 LEU 86 -7.965 -8.404 29.310 1.00 0.00 H +ATOM 1382 HD13 LEU 86 -7.364 -7.261 30.540 1.00 0.00 H +ATOM 1383 HD21 LEU 86 -8.926 -7.548 33.080 1.00 0.00 H +ATOM 1384 HD22 LEU 86 -9.302 -9.286 33.140 1.00 0.00 H +ATOM 1385 HD23 LEU 86 -7.651 -8.747 32.844 1.00 0.00 H +ATOM 1386 N VAL 87 -12.708 -5.732 31.050 1.00 0.00 N +ATOM 1387 CA VAL 87 -13.218 -4.393 31.343 1.00 0.00 C +ATOM 1388 C VAL 87 -14.507 -4.423 32.162 1.00 0.00 C +ATOM 1389 O VAL 87 -14.717 -3.580 33.033 1.00 0.00 O +ATOM 1390 CB VAL 87 -13.475 -3.594 30.044 1.00 0.00 C +ATOM 1391 CG1 VAL 87 -13.928 -2.180 30.360 1.00 0.00 C +ATOM 1392 CG2 VAL 87 -12.230 -3.561 29.187 1.00 0.00 C +ATOM 1393 H VAL 87 -12.851 -6.110 30.123 1.00 0.00 H +ATOM 1394 HA VAL 87 -12.463 -3.856 31.918 1.00 0.00 H +ATOM 1395 HB VAL 87 -14.262 -4.090 29.473 1.00 0.00 H +ATOM 1396 HG11 VAL 87 -13.982 -1.595 29.440 1.00 0.00 H +ATOM 1397 HG12 VAL 87 -14.925 -2.182 30.802 1.00 0.00 H +ATOM 1398 HG13 VAL 87 -13.226 -1.698 31.043 1.00 0.00 H +ATOM 1399 HG21 VAL 87 -12.449 -3.066 28.240 1.00 0.00 H +ATOM 1400 HG22 VAL 87 -11.442 -3.008 29.700 1.00 0.00 H +ATOM 1401 HG23 VAL 87 -11.862 -4.559 28.972 1.00 0.00 H +ATOM 1402 N THR 88 -15.364 -5.402 31.886 1.00 0.00 N +ATOM 1403 CA THR 88 -16.713 -5.420 32.450 1.00 0.00 C +ATOM 1404 C THR 88 -16.950 -6.482 33.530 1.00 0.00 C +ATOM 1405 O THR 88 -18.095 -6.816 33.826 1.00 0.00 O +ATOM 1406 CB THR 88 -17.766 -5.626 31.338 1.00 0.00 C +ATOM 1407 CG2 THR 88 -18.029 -4.324 30.601 1.00 0.00 C +ATOM 1408 OG1 THR 88 -17.290 -6.602 30.404 1.00 0.00 O +ATOM 1409 H THR 88 -15.140 -6.090 31.180 1.00 0.00 H +ATOM 1410 HA THR 88 -16.929 -4.462 32.922 1.00 0.00 H +ATOM 1411 HB THR 88 -18.723 -5.958 31.739 1.00 0.00 H +ATOM 1412 HG1 THR 88 -17.752 -7.433 30.568 1.00 0.00 H +ATOM 1413 HG21 THR 88 -18.642 -4.526 29.723 1.00 0.00 H +ATOM 1414 HG22 THR 88 -18.589 -3.666 31.261 1.00 0.00 H +ATOM 1415 HG23 THR 88 -17.095 -3.859 30.285 1.00 0.00 H +ATOM 1416 N SER 89 -15.881 -7.005 34.121 1.00 0.00 N +ATOM 1417 CA SER 89 -16.019 -7.967 35.215 1.00 0.00 C +ATOM 1418 C SER 89 -15.585 -7.351 36.542 1.00 0.00 C +ATOM 1419 O SER 89 -14.707 -6.491 36.572 1.00 0.00 O +ATOM 1420 CB SER 89 -15.209 -9.233 34.933 1.00 0.00 C +ATOM 1421 OG SER 89 -13.833 -8.932 34.783 1.00 0.00 O +ATOM 1422 H SER 89 -14.953 -6.748 33.816 1.00 0.00 H +ATOM 1423 HA SER 89 -17.049 -8.280 35.333 1.00 0.00 H +ATOM 1424 HB2 SER 89 -15.334 -9.933 35.761 1.00 0.00 H +ATOM 1425 HB3 SER 89 -15.573 -9.698 34.023 1.00 0.00 H +ATOM 1426 HG SER 89 -13.674 -8.757 33.850 1.00 0.00 H +ATOM 1427 N TRP 90 -16.207 -7.793 37.633 1.00 0.00 N +ATOM 1428 CA TRP 90 -15.862 -7.313 38.973 1.00 0.00 C +ATOM 1429 C TRP 90 -14.469 -7.759 39.393 1.00 0.00 C +ATOM 1430 O TRP 90 -13.976 -8.791 38.937 1.00 0.00 O +ATOM 1431 CB TRP 90 -16.876 -7.808 40.006 1.00 0.00 C +ATOM 1432 CG TRP 90 -18.262 -7.324 39.784 1.00 0.00 C +ATOM 1433 CD1 TRP 90 -19.246 -7.947 39.073 1.00 0.00 C +ATOM 1434 CD2 TRP 90 -18.835 -6.109 40.283 1.00 0.00 C +ATOM 1435 CE2 TRP 90 -20.170 -6.060 39.832 1.00 0.00 C +ATOM 1436 CE3 TRP 90 -18.347 -5.057 41.067 1.00 0.00 C +ATOM 1437 NE1 TRP 90 -20.396 -7.193 39.094 1.00 0.00 N +ATOM 1438 CZ2 TRP 90 -21.024 -5.002 40.137 1.00 0.00 C +ATOM 1439 CZ3 TRP 90 -19.196 -4.005 41.368 1.00 0.00 C +ATOM 1440 CH2 TRP 90 -20.519 -3.986 40.904 1.00 0.00 C +ATOM 1441 H TRP 90 -16.899 -8.527 37.555 1.00 0.00 H +ATOM 1442 HA TRP 90 -15.891 -6.223 38.969 1.00 0.00 H +ATOM 1443 HB2 TRP 90 -16.890 -8.887 40.049 1.00 0.00 H +ATOM 1444 HB3 TRP 90 -16.561 -7.462 40.991 1.00 0.00 H +ATOM 1445 HD1 TRP 90 -19.153 -8.902 38.588 1.00 0.00 H +ATOM 1446 HE1 TRP 90 -21.260 -7.464 38.648 1.00 0.00 H +ATOM 1447 HE3 TRP 90 -17.335 -5.070 41.442 1.00 0.00 H +ATOM 1448 HZ2 TRP 90 -22.046 -4.990 39.790 1.00 0.00 H +ATOM 1449 HZ3 TRP 90 -18.834 -3.184 41.971 1.00 0.00 H +ATOM 1450 HH2 TRP 90 -21.159 -3.157 41.171 1.00 0.00 H +ATOM 1451 N THR 91 -13.847 -6.990 40.281 1.00 0.00 N +ATOM 1452 CA THR 91 -12.544 -7.359 40.816 1.00 0.00 C +ATOM 1453 C THR 91 -12.582 -8.675 41.605 1.00 0.00 C +ATOM 1454 O THR 91 -11.607 -9.417 41.599 1.00 0.00 O +ATOM 1455 CB THR 91 -11.968 -6.261 41.737 1.00 0.00 C +ATOM 1456 CG2 THR 91 -10.533 -6.587 42.130 1.00 0.00 C +ATOM 1457 OG1 THR 91 -11.980 -5.004 41.055 1.00 0.00 O +ATOM 1458 H THR 91 -14.290 -6.153 40.631 1.00 0.00 H +ATOM 1459 HA THR 91 -11.861 -7.491 39.974 1.00 0.00 H +ATOM 1460 HB THR 91 -12.582 -6.181 42.634 1.00 0.00 H +ATOM 1461 HG1 THR 91 -11.967 -4.312 41.729 1.00 0.00 H +ATOM 1462 HG21 THR 91 -10.090 -5.720 42.620 1.00 0.00 H +ATOM 1463 HG22 THR 91 -10.510 -7.414 42.839 1.00 0.00 H +ATOM 1464 HG23 THR 91 -9.943 -6.839 41.248 1.00 0.00 H +ATOM 1465 N HIE 92 -13.677 -8.992 42.286 1.00 0.00 N +ATOM 1466 CA HIE 92 -13.633 -10.199 43.114 1.00 0.00 C +ATOM 1467 C HIE 92 -14.265 -11.398 42.410 1.00 0.00 C +ATOM 1468 O HIE 92 -13.947 -12.541 42.730 1.00 0.00 O +ATOM 1469 CB HIE 92 -14.267 -9.939 44.478 1.00 0.00 C +ATOM 1470 CG HIE 92 -13.512 -8.937 45.299 1.00 0.00 C +ATOM 1471 CD2 HIE 92 -13.923 -7.823 45.948 1.00 0.00 C +ATOM 1472 ND1 HIE 92 -12.148 -9.014 45.496 1.00 0.00 N +ATOM 1473 CE1 HIE 92 -11.755 -7.996 46.241 1.00 0.00 C +ATOM 1474 NE2 HIE 92 -12.812 -7.259 46.530 1.00 0.00 N +ATOM 1475 H HIE 92 -14.483 -8.385 42.312 1.00 0.00 H +ATOM 1476 HA HIE 92 -12.605 -10.489 43.328 1.00 0.00 H +ATOM 1477 HB2 HIE 92 -15.292 -9.591 44.339 1.00 0.00 H +ATOM 1478 HB3 HIE 92 -14.300 -10.875 45.037 1.00 0.00 H +ATOM 1479 HD2 HIE 92 -14.932 -7.438 45.984 1.00 0.00 H +ATOM 1480 HE1 HIE 92 -10.737 -7.791 46.542 1.00 0.00 H +ATOM 1481 HE2 HIE 92 -12.804 -6.391 47.046 1.00 0.00 H +ATOM 1482 N GLU 93 -15.141 -11.128 41.446 1.00 0.00 N +ATOM 1483 CA GLU 93 -15.464 -12.091 40.392 1.00 0.00 C +ATOM 1484 C GLU 93 -14.252 -12.333 39.492 1.00 0.00 C +ATOM 1485 O GLU 93 -14.043 -11.561 38.545 1.00 0.00 O +ATOM 1486 CB GLU 93 -16.639 -11.580 39.542 1.00 0.00 C +ATOM 1487 CG GLU 93 -17.003 -12.480 38.372 1.00 0.00 C +ATOM 1488 CD GLU 93 -17.873 -11.782 37.326 1.00 0.00 C +ATOM 1489 OE1 GLU 93 -18.035 -10.538 37.378 1.00 0.00 O +ATOM 1490 OE2 GLU 93 -18.404 -12.492 36.445 1.00 0.00 O1- +ATOM 1491 H GLU 93 -15.388 -10.167 41.264 1.00 0.00 H +ATOM 1492 HA GLU 93 -15.760 -13.036 40.850 1.00 0.00 H +ATOM 1493 HB2 GLU 93 -17.517 -11.422 40.169 1.00 0.00 H +ATOM 1494 HB3 GLU 93 -16.323 -10.632 39.120 1.00 0.00 H +ATOM 1495 HG2 GLU 93 -16.119 -12.847 37.854 1.00 0.00 H +ATOM 1496 HG3 GLU 93 -17.536 -13.350 38.760 1.00 0.00 H +ATOM 1497 N LYS 94 -13.440 -13.362 39.766 1.00 0.00 N +ATOM 1498 CA LYS 94 -12.209 -13.498 38.960 1.00 0.00 C +ATOM 1499 C LYS 94 -12.056 -14.669 38.006 1.00 0.00 C +ATOM 1500 O LYS 94 -11.245 -15.571 38.204 1.00 0.00 O +ATOM 1501 CB LYS 94 -10.942 -13.404 39.827 1.00 0.00 C +ATOM 1502 CG LYS 94 -10.851 -14.053 41.173 1.00 0.00 C +ATOM 1503 CD LYS 94 -10.115 -12.967 42.004 1.00 0.00 C +ATOM 1504 CE LYS 94 -10.071 -13.161 43.461 1.00 0.00 C +ATOM 1505 NZ LYS 94 -9.042 -12.182 43.966 1.00 0.00 N1+ +ATOM 1506 H LYS 94 -13.611 -13.976 40.550 1.00 0.00 H +ATOM 1507 HA LYS 94 -12.108 -12.614 38.360 1.00 0.00 H +ATOM 1508 HB2 LYS 94 -10.094 -13.745 39.243 1.00 0.00 H +ATOM 1509 HB3 LYS 94 -10.788 -12.326 39.893 1.00 0.00 H +ATOM 1510 HG2 LYS 94 -11.836 -14.232 41.603 1.00 0.00 H +ATOM 1511 HG3 LYS 94 -10.278 -14.980 41.131 1.00 0.00 H +ATOM 1512 HD2 LYS 94 -9.092 -12.914 41.637 1.00 0.00 H +ATOM 1513 HD3 LYS 94 -10.594 -11.994 41.876 1.00 0.00 H +ATOM 1514 HE2 LYS 94 -11.052 -12.963 43.898 1.00 0.00 H +ATOM 1515 HE3 LYS 94 -9.758 -14.182 43.689 1.00 0.00 H +ATOM 1516 HZ1 LYS 94 -8.153 -12.366 43.524 1.00 0.00 H +ATOM 1517 HZ2 LYS 94 -9.340 -11.240 43.752 1.00 0.00 H +ATOM 1518 HZ3 LYS 94 -8.942 -12.286 44.966 1.00 0.00 H +ATOM 1519 N ASN 95 -12.867 -14.570 36.956 1.00 0.00 N +ATOM 1520 CA ASN 95 -12.465 -14.856 35.600 1.00 0.00 C +ATOM 1521 C ASN 95 -11.617 -13.615 35.213 1.00 0.00 C +ATOM 1522 O ASN 95 -10.978 -13.593 34.155 1.00 0.00 O +ATOM 1523 CB ASN 95 -13.686 -15.025 34.692 1.00 0.00 C +ATOM 1524 CG ASN 95 -13.650 -16.292 33.828 1.00 0.00 C +ATOM 1525 ND2 ASN 95 -14.837 -16.751 33.416 1.00 0.00 N +ATOM 1526 OD1 ASN 95 -12.598 -16.850 33.543 1.00 0.00 O +ATOM 1527 H ASN 95 -13.623 -13.904 37.033 1.00 0.00 H +ATOM 1528 HA ASN 95 -11.840 -15.749 35.591 1.00 0.00 H +ATOM 1529 HB2 ASN 95 -14.591 -15.064 35.301 1.00 0.00 H +ATOM 1530 HB3 ASN 95 -13.790 -14.162 34.033 1.00 0.00 H +ATOM 1531 HD21 ASN 95 -14.888 -17.581 32.845 1.00 0.00 H +ATOM 1532 HD22 ASN 95 -15.676 -16.218 33.614 1.00 0.00 H +ATOM 1533 N TRP 96 -11.631 -12.583 36.079 1.00 0.00 N +ATOM 1534 CA TRP 96 -10.803 -11.365 35.942 1.00 0.00 C +ATOM 1535 C TRP 96 -9.327 -11.615 36.236 1.00 0.00 C +ATOM 1536 O TRP 96 -8.487 -11.531 35.339 1.00 0.00 O +ATOM 1537 CB TRP 96 -11.282 -10.231 36.874 1.00 0.00 C +ATOM 1538 CG TRP 96 -10.417 -8.964 36.779 1.00 0.00 C +ATOM 1539 CD1 TRP 96 -10.501 -8.009 35.815 1.00 0.00 C +ATOM 1540 CD2 TRP 96 -9.344 -8.547 37.656 1.00 0.00 C +ATOM 1541 CE2 TRP 96 -8.843 -7.333 37.149 1.00 0.00 C +ATOM 1542 CE3 TRP 96 -8.763 -9.079 38.813 1.00 0.00 C +ATOM 1543 NE1 TRP 96 -9.566 -7.028 36.027 1.00 0.00 N +ATOM 1544 CZ2 TRP 96 -7.789 -6.644 37.755 1.00 0.00 C +ATOM 1545 CZ3 TRP 96 -7.717 -8.386 39.420 1.00 0.00 C +ATOM 1546 CH2 TRP 96 -7.245 -7.184 38.888 1.00 0.00 C +ATOM 1547 H TRP 96 -12.283 -12.605 36.846 1.00 0.00 H +ATOM 1548 HA TRP 96 -10.887 -11.009 34.914 1.00 0.00 H +ATOM 1549 HB2 TRP 96 -12.309 -9.975 36.620 1.00 0.00 H +ATOM 1550 HB3 TRP 96 -11.287 -10.568 37.910 1.00 0.00 H +ATOM 1551 HD1 TRP 96 -11.210 -8.028 34.999 1.00 0.00 H +ATOM 1552 HE1 TRP 96 -9.419 -6.248 35.404 1.00 0.00 H +ATOM 1553 HE3 TRP 96 -9.183 -9.957 39.271 1.00 0.00 H +ATOM 1554 HZ2 TRP 96 -7.339 -5.794 37.268 1.00 0.00 H +ATOM 1555 HZ3 TRP 96 -7.299 -8.746 40.345 1.00 0.00 H +ATOM 1556 HH2 TRP 96 -6.420 -6.681 39.369 1.00 0.00 H +ATOM 1557 N LYS 97 -9.019 -11.903 37.501 1.00 0.00 N +ATOM 1558 CA LYS 97 -7.637 -12.118 37.937 1.00 0.00 C +ATOM 1559 C LYS 97 -7.027 -13.249 37.141 1.00 0.00 C +ATOM 1560 O LYS 97 -5.852 -13.216 36.788 1.00 0.00 O +ATOM 1561 CB LYS 97 -7.574 -12.426 39.435 1.00 0.00 C +ATOM 1562 CG LYS 97 -6.167 -12.542 40.013 1.00 0.00 C +ATOM 1563 CD LYS 97 -5.449 -11.198 40.016 1.00 0.00 C +ATOM 1564 CE LYS 97 -4.136 -11.258 40.787 1.00 0.00 C +ATOM 1565 NZ LYS 97 -4.351 -11.540 42.236 1.00 0.00 N1+ +ATOM 1566 H LYS 97 -9.753 -11.943 38.192 1.00 0.00 H +ATOM 1567 HA LYS 97 -7.079 -11.205 37.740 1.00 0.00 H +ATOM 1568 HB2 LYS 97 -8.120 -11.672 39.997 1.00 0.00 H +ATOM 1569 HB3 LYS 97 -8.045 -13.391 39.607 1.00 0.00 H +ATOM 1570 HG2 LYS 97 -6.269 -12.901 41.038 1.00 0.00 H +ATOM 1571 HG3 LYS 97 -5.586 -13.277 39.461 1.00 0.00 H +ATOM 1572 HD2 LYS 97 -5.235 -10.892 38.992 1.00 0.00 H +ATOM 1573 HD3 LYS 97 -6.080 -10.455 40.491 1.00 0.00 H +ATOM 1574 HE2 LYS 97 -3.505 -12.039 40.356 1.00 0.00 H +ATOM 1575 HE3 LYS 97 -3.622 -10.302 40.680 1.00 0.00 H +ATOM 1576 HZ1 LYS 97 -3.455 -11.566 42.704 1.00 0.00 H +ATOM 1577 HZ2 LYS 97 -4.932 -10.827 42.649 1.00 0.00 H +ATOM 1578 HZ3 LYS 97 -4.771 -12.455 42.333 1.00 0.00 H +ATOM 1579 N LYS 98 -7.855 -14.245 36.862 1.00 0.00 N +ATOM 1580 CA LYS 98 -7.492 -15.349 35.996 1.00 0.00 C +ATOM 1581 C LYS 98 -7.022 -14.841 34.629 1.00 0.00 C +ATOM 1582 O LYS 98 -5.949 -15.215 34.158 1.00 0.00 O +ATOM 1583 CB LYS 98 -8.686 -16.288 35.847 1.00 0.00 C +ATOM 1584 CG LYS 98 -8.373 -17.644 35.283 1.00 0.00 C +ATOM 1585 CD LYS 98 -9.650 -18.456 35.207 1.00 0.00 C +ATOM 1586 CE LYS 98 -9.392 -19.852 34.693 1.00 0.00 C +ATOM 1587 NZ LYS 98 -10.667 -20.584 34.460 1.00 0.00 N1+ +ATOM 1588 H LYS 98 -8.797 -14.224 37.223 1.00 0.00 H +ATOM 1589 HA LYS 98 -6.672 -15.896 36.466 1.00 0.00 H +ATOM 1590 HB2 LYS 98 -9.111 -16.442 36.840 1.00 0.00 H +ATOM 1591 HB3 LYS 98 -9.447 -15.807 35.231 1.00 0.00 H +ATOM 1592 HG2 LYS 98 -7.939 -17.545 34.287 1.00 0.00 H +ATOM 1593 HG3 LYS 98 -7.667 -18.152 35.939 1.00 0.00 H +ATOM 1594 HD2 LYS 98 -10.106 -18.524 36.196 1.00 0.00 H +ATOM 1595 HD3 LYS 98 -10.345 -17.956 34.531 1.00 0.00 H +ATOM 1596 HE2 LYS 98 -8.829 -19.788 33.762 1.00 0.00 H +ATOM 1597 HE3 LYS 98 -8.797 -20.378 35.433 1.00 0.00 H +ATOM 1598 HZ1 LYS 98 -11.252 -20.074 33.813 1.00 0.00 H +ATOM 1599 HZ2 LYS 98 -10.461 -21.494 34.071 1.00 0.00 H +ATOM 1600 HZ3 LYS 98 -11.150 -20.709 35.340 1.00 0.00 H +ATOM 1601 N ALA 99 -7.817 -13.973 34.006 1.00 0.00 N +ATOM 1602 CA ALA 99 -7.480 -13.434 32.688 1.00 0.00 C +ATOM 1603 C ALA 99 -6.385 -12.376 32.774 1.00 0.00 C +ATOM 1604 O ALA 99 -5.568 -12.248 31.866 1.00 0.00 O +ATOM 1605 CB ALA 99 -8.719 -12.854 32.015 1.00 0.00 C +ATOM 1606 H ALA 99 -8.697 -13.700 34.420 1.00 0.00 H +ATOM 1607 HA ALA 99 -7.119 -14.250 32.062 1.00 0.00 H +ATOM 1608 HB1 ALA 99 -8.461 -12.505 31.015 1.00 0.00 H +ATOM 1609 HB2 ALA 99 -9.500 -13.608 31.932 1.00 0.00 H +ATOM 1610 HB3 ALA 99 -9.099 -12.013 32.596 1.00 0.00 H +ATOM 1611 N HIE 100 -6.384 -11.615 33.864 1.00 0.00 N +ATOM 1612 CA HIE 100 -5.351 -10.618 34.117 1.00 0.00 C +ATOM 1613 C HIE 100 -3.966 -11.265 34.102 1.00 0.00 C +ATOM 1614 O HIE 100 -3.070 -10.807 33.395 1.00 0.00 O +ATOM 1615 CB HIE 100 -5.611 -9.920 35.456 1.00 0.00 C +ATOM 1616 CG HIE 100 -4.617 -8.853 35.800 1.00 0.00 C +ATOM 1617 CD2 HIE 100 -4.408 -8.172 36.952 1.00 0.00 C +ATOM 1618 ND1 HIE 100 -3.699 -8.363 34.897 1.00 0.00 N +ATOM 1619 CE1 HIE 100 -2.961 -7.434 35.480 1.00 0.00 C +ATOM 1620 NE2 HIE 100 -3.373 -7.298 36.727 1.00 0.00 N +ATOM 1621 H HIE 100 -6.998 -11.857 34.616 1.00 0.00 H +ATOM 1622 HA HIE 100 -5.390 -9.871 33.323 1.00 0.00 H +ATOM 1623 HB2 HIE 100 -6.603 -9.466 35.434 1.00 0.00 H +ATOM 1624 HB3 HIE 100 -5.588 -10.658 36.252 1.00 0.00 H +ATOM 1625 HD2 HIE 100 -4.956 -8.297 37.873 1.00 0.00 H +ATOM 1626 HE1 HIE 100 -2.197 -6.838 35.003 1.00 0.00 H +ATOM 1627 HE2 HIE 100 -3.008 -6.630 37.391 1.00 0.00 H +ATOM 1628 N ASN 101 -3.802 -12.340 34.867 1.00 0.00 N +ATOM 1629 CA ASN 101 -2.525 -13.045 34.935 1.00 0.00 C +ATOM 1630 C ASN 101 -2.136 -13.663 33.597 1.00 0.00 C +ATOM 1631 O ASN 101 -0.977 -13.615 33.194 1.00 0.00 O +ATOM 1632 CB ASN 101 -2.573 -14.132 36.011 1.00 0.00 C +ATOM 1633 CG ASN 101 -2.789 -13.569 37.407 1.00 0.00 C +ATOM 1634 ND2 ASN 101 -3.437 -14.351 38.264 1.00 0.00 N +ATOM 1635 OD1 ASN 101 -2.373 -12.450 37.714 1.00 0.00 O +ATOM 1636 H ASN 101 -4.565 -12.673 35.439 1.00 0.00 H +ATOM 1637 HA ASN 101 -1.749 -12.327 35.205 1.00 0.00 H +ATOM 1638 HB2 ASN 101 -3.374 -14.834 35.772 1.00 0.00 H +ATOM 1639 HB3 ASN 101 -1.631 -14.681 36.009 1.00 0.00 H +ATOM 1640 HD21 ASN 101 -3.549 -14.063 39.223 1.00 0.00 H +ATOM 1641 HD22 ASN 101 -3.753 -15.263 37.971 1.00 0.00 H +ATOM 1642 N ILE 102 -3.119 -14.237 32.914 1.00 0.00 N +ATOM 1643 CA ILE 102 -2.904 -14.885 31.625 1.00 0.00 C +ATOM 1644 C ILE 102 -2.476 -13.908 30.524 1.00 0.00 C +ATOM 1645 O ILE 102 -1.617 -14.228 29.697 1.00 0.00 O +ATOM 1646 CB ILE 102 -4.183 -15.630 31.175 1.00 0.00 C +ATOM 1647 CG1 ILE 102 -4.389 -16.886 32.022 1.00 0.00 C +ATOM 1648 CG2 ILE 102 -4.113 -16.010 29.704 1.00 0.00 C +ATOM 1649 CD1 ILE 102 -5.651 -17.650 31.680 1.00 0.00 C +ATOM 1650 H ILE 102 -4.051 -14.250 33.305 1.00 0.00 H +ATOM 1651 HA ILE 102 -2.103 -15.618 31.739 1.00 0.00 H +ATOM 1652 HB ILE 102 -5.039 -14.968 31.307 1.00 0.00 H +ATOM 1653 HG12 ILE 102 -3.544 -17.556 31.859 1.00 0.00 H +ATOM 1654 HG13 ILE 102 -4.384 -16.646 33.080 1.00 0.00 H +ATOM 1655 HG21 ILE 102 -5.022 -16.513 29.380 1.00 0.00 H +ATOM 1656 HG22 ILE 102 -4.042 -15.143 29.069 1.00 0.00 H +ATOM 1657 HG23 ILE 102 -3.258 -16.663 29.524 1.00 0.00 H +ATOM 1658 HD11 ILE 102 -5.783 -18.455 32.404 1.00 0.00 H +ATOM 1659 HD12 ILE 102 -6.503 -16.977 31.762 1.00 0.00 H +ATOM 1660 HD13 ILE 102 -5.598 -18.103 30.692 1.00 0.00 H +ATOM 1661 N LEU 103 -3.058 -12.713 30.529 1.00 0.00 N +ATOM 1662 CA LEU 103 -2.892 -11.783 29.413 1.00 0.00 C +ATOM 1663 C LEU 103 -1.830 -10.700 29.627 1.00 0.00 C +ATOM 1664 O LEU 103 -1.268 -10.186 28.658 1.00 0.00 O +ATOM 1665 CB LEU 103 -4.234 -11.122 29.094 1.00 0.00 C +ATOM 1666 CG LEU 103 -5.347 -12.102 28.714 1.00 0.00 C +ATOM 1667 CD1 LEU 103 -6.616 -11.359 28.341 1.00 0.00 C +ATOM 1668 CD2 LEU 103 -4.905 -13.014 27.583 1.00 0.00 C +ATOM 1669 H LEU 103 -3.730 -12.485 31.248 1.00 0.00 H +ATOM 1670 HA LEU 103 -2.549 -12.322 28.533 1.00 0.00 H +ATOM 1671 HB2 LEU 103 -4.555 -10.536 29.957 1.00 0.00 H +ATOM 1672 HB3 LEU 103 -4.084 -10.430 28.263 1.00 0.00 H +ATOM 1673 HG LEU 103 -5.578 -12.754 29.549 1.00 0.00 H +ATOM 1674 HD11 LEU 103 -7.392 -12.065 28.042 1.00 0.00 H +ATOM 1675 HD12 LEU 103 -6.971 -10.782 29.192 1.00 0.00 H +ATOM 1676 HD13 LEU 103 -6.394 -10.696 27.508 1.00 0.00 H +ATOM 1677 HD21 LEU 103 -5.670 -13.772 27.427 1.00 0.00 H +ATOM 1678 HD22 LEU 103 -4.790 -12.436 26.666 1.00 0.00 H +ATOM 1679 HD23 LEU 103 -3.972 -13.528 27.773 1.00 0.00 H +ATOM 1680 N LEU 104 -1.554 -10.360 30.883 1.00 0.00 N +ATOM 1681 CA LEU 104 -0.579 -9.313 31.212 1.00 0.00 C +ATOM 1682 C LEU 104 0.802 -9.446 30.529 1.00 0.00 C +ATOM 1683 O LEU 104 1.436 -8.429 30.241 1.00 0.00 O +ATOM 1684 CB LEU 104 -0.390 -9.243 32.731 1.00 0.00 C +ATOM 1685 CG LEU 104 0.371 -8.034 33.279 1.00 0.00 C +ATOM 1686 CD1 LEU 104 -0.271 -6.733 32.819 1.00 0.00 C +ATOM 1687 CD2 LEU 104 0.433 -8.094 34.796 1.00 0.00 C +ATOM 1688 H LEU 104 -2.039 -10.815 31.644 1.00 0.00 H +ATOM 1689 HA LEU 104 -1.012 -8.377 30.870 1.00 0.00 H +ATOM 1690 HB2 LEU 104 -1.378 -9.179 33.173 1.00 0.00 H +ATOM 1691 HB3 LEU 104 0.077 -10.156 33.095 1.00 0.00 H +ATOM 1692 HG LEU 104 1.397 -8.055 32.910 1.00 0.00 H +ATOM 1693 HD11 LEU 104 0.177 -5.888 33.343 1.00 0.00 H +ATOM 1694 HD12 LEU 104 -0.104 -6.584 31.753 1.00 0.00 H +ATOM 1695 HD13 LEU 104 -1.343 -6.748 33.011 1.00 0.00 H +ATOM 1696 HD21 LEU 104 -0.548 -8.271 35.225 1.00 0.00 H +ATOM 1697 HD22 LEU 104 1.081 -8.919 35.093 1.00 0.00 H +ATOM 1698 HD23 LEU 104 0.851 -7.170 35.197 1.00 0.00 H +ATOM 1699 N PRO 105 1.285 -10.686 30.289 1.00 0.00 N +ATOM 1700 CA PRO 105 2.506 -10.822 29.482 1.00 0.00 C +ATOM 1701 C PRO 105 2.420 -10.227 28.077 1.00 0.00 C +ATOM 1702 O PRO 105 3.440 -9.772 27.559 1.00 0.00 O +ATOM 1703 CB PRO 105 2.691 -12.337 29.396 1.00 0.00 C +ATOM 1704 CG PRO 105 2.152 -12.831 30.671 1.00 0.00 C +ATOM 1705 CD PRO 105 0.970 -11.952 30.984 1.00 0.00 C +ATOM 1706 HA PRO 105 3.344 -10.380 30.023 1.00 0.00 H +ATOM 1707 HB2 PRO 105 2.097 -12.744 28.575 1.00 0.00 H +ATOM 1708 HB3 PRO 105 3.741 -12.605 29.271 1.00 0.00 H +ATOM 1709 HG2 PRO 105 1.858 -13.879 30.602 1.00 0.00 H +ATOM 1710 HG3 PRO 105 2.905 -12.709 31.452 1.00 0.00 H +ATOM 1711 HD2 PRO 105 0.071 -12.398 30.563 1.00 0.00 H +ATOM 1712 HD3 PRO 105 0.873 -11.825 32.060 1.00 0.00 H +ATOM 1713 N SER 106 1.237 -10.232 27.467 1.00 0.00 N +ATOM 1714 CA SER 106 1.086 -9.712 26.108 1.00 0.00 C +ATOM 1715 C SER 106 1.269 -8.196 26.035 1.00 0.00 C +ATOM 1716 O SER 106 1.290 -7.620 24.947 1.00 0.00 O +ATOM 1717 CB SER 106 -0.278 -10.092 25.537 1.00 0.00 C +ATOM 1718 OG SER 106 -0.377 -11.487 25.323 1.00 0.00 O +ATOM 1719 H SER 106 0.427 -10.624 27.927 1.00 0.00 H +ATOM 1720 HA SER 106 1.853 -10.164 25.477 1.00 0.00 H +ATOM 1721 HB2 SER 106 -1.063 -9.767 26.218 1.00 0.00 H +ATOM 1722 HB3 SER 106 -0.428 -9.593 24.581 1.00 0.00 H +ATOM 1723 HG SER 106 0.189 -11.722 24.584 1.00 0.00 H +ATOM 1724 N PHE 107 1.399 -7.554 27.191 1.00 0.00 N +ATOM 1725 CA PHE 107 1.650 -6.122 27.244 1.00 0.00 C +ATOM 1726 C PHE 107 2.941 -5.837 27.991 1.00 0.00 C +ATOM 1727 O PHE 107 3.212 -4.698 28.380 1.00 0.00 O +ATOM 1728 CB PHE 107 0.466 -5.398 27.883 1.00 0.00 C +ATOM 1729 CG PHE 107 -0.821 -5.621 27.151 1.00 0.00 C +ATOM 1730 CD1 PHE 107 -1.160 -4.829 26.066 1.00 0.00 C +ATOM 1731 CD2 PHE 107 -1.673 -6.645 27.518 1.00 0.00 C +ATOM 1732 CE1 PHE 107 -2.334 -5.046 25.373 1.00 0.00 C +ATOM 1733 CE2 PHE 107 -2.850 -6.865 26.828 1.00 0.00 C +ATOM 1734 CZ PHE 107 -3.180 -6.066 25.756 1.00 0.00 C +ATOM 1735 H PHE 107 1.346 -8.060 28.064 1.00 0.00 H +ATOM 1736 HA PHE 107 1.779 -5.720 26.239 1.00 0.00 H +ATOM 1737 HB2 PHE 107 0.356 -5.734 28.916 1.00 0.00 H +ATOM 1738 HB3 PHE 107 0.667 -4.326 27.906 1.00 0.00 H +ATOM 1739 HD1 PHE 107 -0.497 -4.037 25.750 1.00 0.00 H +ATOM 1740 HD2 PHE 107 -1.426 -7.283 28.356 1.00 0.00 H +ATOM 1741 HE1 PHE 107 -2.585 -4.425 24.526 1.00 0.00 H +ATOM 1742 HE2 PHE 107 -3.498 -7.682 27.112 1.00 0.00 H +ATOM 1743 HZ PHE 107 -4.074 -6.258 25.185 1.00 0.00 H +ATOM 1744 N SER 108 3.735 -6.890 28.185 1.00 0.00 N +ATOM 1745 CA SER 108 5.106 -6.748 28.666 1.00 0.00 C +ATOM 1746 C SER 108 5.886 -5.978 27.619 1.00 0.00 C +ATOM 1747 O SER 108 5.514 -5.972 26.446 1.00 0.00 O +ATOM 1748 CB SER 108 5.755 -8.109 28.922 1.00 0.00 C +ATOM 1749 OG SER 108 5.911 -8.839 27.715 1.00 0.00 O +ATOM 1750 H SER 108 3.447 -7.799 27.852 1.00 0.00 H +ATOM 1751 HA SER 108 5.099 -6.185 29.600 1.00 0.00 H +ATOM 1752 HB2 SER 108 6.739 -7.955 29.366 1.00 0.00 H +ATOM 1753 HB3 SER 108 5.143 -8.683 29.619 1.00 0.00 H +ATOM 1754 HG SER 108 5.052 -9.200 27.470 1.00 0.00 H +ATOM 1755 N GLN 109 6.966 -5.326 28.022 1.00 0.00 N +ATOM 1756 CA GLN 109 7.659 -4.462 27.082 1.00 0.00 C +ATOM 1757 C GLN 109 8.428 -5.264 26.035 1.00 0.00 C +ATOM 1758 O GLN 109 8.733 -4.752 24.960 1.00 0.00 O +ATOM 1759 CB GLN 109 8.571 -3.487 27.823 1.00 0.00 C +ATOM 1760 CG GLN 109 7.942 -2.104 27.893 1.00 0.00 C +ATOM 1761 CD GLN 109 8.714 -1.117 28.736 1.00 0.00 C +ATOM 1762 NE2 GLN 109 8.830 0.112 28.244 1.00 0.00 N +ATOM 1763 OE1 GLN 109 9.201 -1.448 29.816 1.00 0.00 O +ATOM 1764 H GLN 109 7.255 -5.343 28.989 1.00 0.00 H +ATOM 1765 HA GLN 109 6.912 -3.882 26.538 1.00 0.00 H +ATOM 1766 HB2 GLN 109 8.776 -3.859 28.828 1.00 0.00 H +ATOM 1767 HB3 GLN 109 9.524 -3.396 27.299 1.00 0.00 H +ATOM 1768 HG2 GLN 109 7.868 -1.733 26.871 1.00 0.00 H +ATOM 1769 HG3 GLN 109 6.937 -2.191 28.305 1.00 0.00 H +ATOM 1770 HE21 GLN 109 9.302 0.809 28.801 1.00 0.00 H +ATOM 1771 HE22 GLN 109 8.300 0.359 27.422 1.00 0.00 H +ATOM 1772 N GLN 110 8.705 -6.530 26.325 1.00 0.00 N +ATOM 1773 CA GLN 110 9.290 -7.401 25.318 1.00 0.00 C +ATOM 1774 C GLN 110 8.252 -7.679 24.236 1.00 0.00 C +ATOM 1775 O GLN 110 8.596 -7.934 23.080 1.00 0.00 O +ATOM 1776 CB GLN 110 9.788 -8.708 25.938 1.00 0.00 C +ATOM 1777 CG GLN 110 10.735 -9.509 25.044 1.00 0.00 C +ATOM 1778 CD GLN 110 12.176 -9.007 25.096 1.00 0.00 C +ATOM 1779 NE2 GLN 110 13.115 -9.931 25.273 1.00 0.00 N +ATOM 1780 OE1 GLN 110 12.439 -7.807 24.978 1.00 0.00 O +ATOM 1781 H GLN 110 8.435 -6.925 27.214 1.00 0.00 H +ATOM 1782 HA GLN 110 10.134 -6.882 24.863 1.00 0.00 H +ATOM 1783 HB2 GLN 110 10.303 -8.491 26.875 1.00 0.00 H +ATOM 1784 HB3 GLN 110 8.923 -9.329 26.177 1.00 0.00 H +ATOM 1785 HG2 GLN 110 10.715 -10.542 25.394 1.00 0.00 H +ATOM 1786 HG3 GLN 110 10.390 -9.517 24.011 1.00 0.00 H +ATOM 1787 HE21 GLN 110 12.860 -10.902 25.368 1.00 0.00 H +ATOM 1788 HE22 GLN 110 14.083 -9.649 25.306 1.00 0.00 H +ATOM 1789 N ALA 111 6.978 -7.614 24.620 1.00 0.00 N +ATOM 1790 CA ALA 111 5.876 -7.853 23.694 1.00 0.00 C +ATOM 1791 C ALA 111 5.625 -6.636 22.811 1.00 0.00 C +ATOM 1792 O ALA 111 5.266 -6.775 21.640 1.00 0.00 O +ATOM 1793 CB ALA 111 4.611 -8.225 24.455 1.00 0.00 C +ATOM 1794 H ALA 111 6.750 -7.414 25.583 1.00 0.00 H +ATOM 1795 HA ALA 111 6.136 -8.697 23.053 1.00 0.00 H +ATOM 1796 HB1 ALA 111 3.866 -8.587 23.746 1.00 0.00 H +ATOM 1797 HB2 ALA 111 4.823 -9.024 25.165 1.00 0.00 H +ATOM 1798 HB3 ALA 111 4.187 -7.368 24.972 1.00 0.00 H +ATOM 1799 N MET 112 5.819 -5.449 23.382 1.00 0.00 N +ATOM 1800 CA MET 112 5.658 -4.191 22.654 1.00 0.00 C +ATOM 1801 C MET 112 6.609 -4.092 21.469 1.00 0.00 C +ATOM 1802 O MET 112 6.260 -3.531 20.430 1.00 0.00 O +ATOM 1803 CB MET 112 5.883 -2.995 23.583 1.00 0.00 C +ATOM 1804 CG MET 112 4.778 -2.766 24.594 1.00 0.00 C +ATOM 1805 SD MET 112 3.188 -2.431 23.814 1.00 0.00 S +ATOM 1806 CE MET 112 3.648 -1.156 22.644 1.00 0.00 C +ATOM 1807 H MET 112 6.081 -5.409 24.357 1.00 0.00 H +ATOM 1808 HA MET 112 4.645 -4.151 22.257 1.00 0.00 H +ATOM 1809 HB2 MET 112 6.811 -3.151 24.132 1.00 0.00 H +ATOM 1810 HB3 MET 112 6.036 -2.092 22.996 1.00 0.00 H +ATOM 1811 HG2 MET 112 4.680 -3.642 25.235 1.00 0.00 H +ATOM 1812 HG3 MET 112 5.049 -1.914 25.216 1.00 0.00 H +ATOM 1813 HE1 MET 112 2.758 -0.755 22.165 1.00 0.00 H +ATOM 1814 HE2 MET 112 4.175 -0.351 23.156 1.00 0.00 H +ATOM 1815 HE3 MET 112 4.278 -1.574 21.860 1.00 0.00 H +ATOM 1816 N LYS 113 7.813 -4.630 21.636 1.00 0.00 N +ATOM 1817 CA LYS 113 8.810 -4.627 20.572 1.00 0.00 C +ATOM 1818 C LYS 113 8.365 -5.546 19.428 1.00 0.00 C +ATOM 1819 O LYS 113 8.759 -5.362 18.278 1.00 0.00 O +ATOM 1820 CB LYS 113 10.181 -5.048 21.123 1.00 0.00 C +ATOM 1821 CG LYS 113 11.326 -5.018 20.106 1.00 0.00 C +ATOM 1822 CD LYS 113 11.406 -3.674 19.388 1.00 0.00 C +ATOM 1823 CE LYS 113 12.503 -3.647 18.324 1.00 0.00 C +ATOM 1824 NZ LYS 113 13.877 -3.605 18.907 1.00 0.00 N1+ +ATOM 1825 H LYS 113 8.047 -5.072 22.515 1.00 0.00 H +ATOM 1826 HA LYS 113 8.866 -3.608 20.193 1.00 0.00 H +ATOM 1827 HB2 LYS 113 10.438 -4.379 21.946 1.00 0.00 H +ATOM 1828 HB3 LYS 113 10.109 -6.057 21.532 1.00 0.00 H +ATOM 1829 HG2 LYS 113 12.263 -5.208 20.631 1.00 0.00 H +ATOM 1830 HG3 LYS 113 11.182 -5.812 19.373 1.00 0.00 H +ATOM 1831 HD2 LYS 113 10.476 -3.469 18.863 1.00 0.00 H +ATOM 1832 HD3 LYS 113 11.577 -2.878 20.114 1.00 0.00 H +ATOM 1833 HE2 LYS 113 12.401 -4.531 17.692 1.00 0.00 H +ATOM 1834 HE3 LYS 113 12.360 -2.763 17.701 1.00 0.00 H +ATOM 1835 HZ1 LYS 113 14.017 -4.411 19.502 1.00 0.00 H +ATOM 1836 HZ2 LYS 113 14.563 -3.623 18.165 1.00 0.00 H +ATOM 1837 HZ3 LYS 113 13.990 -2.766 19.458 1.00 0.00 H +ATOM 1838 N GLY 114 7.524 -6.523 19.749 1.00 0.00 N +ATOM 1839 CA GLY 114 7.012 -7.439 18.749 1.00 0.00 C +ATOM 1840 C GLY 114 5.908 -6.817 17.921 1.00 0.00 C +ATOM 1841 O GLY 114 5.791 -7.081 16.723 1.00 0.00 O +ATOM 1842 H GLY 114 7.219 -6.641 20.705 1.00 0.00 H +ATOM 1843 HA2 GLY 114 7.819 -7.769 18.093 1.00 0.00 H +ATOM 1844 HA3 GLY 114 6.605 -8.310 19.263 1.00 0.00 H +ATOM 1845 N TYR 115 5.103 -5.976 18.563 1.00 0.00 N +ATOM 1846 CA TYR 115 3.952 -5.357 17.909 1.00 0.00 C +ATOM 1847 C TYR 115 4.356 -4.261 16.932 1.00 0.00 C +ATOM 1848 O TYR 115 3.704 -4.071 15.908 1.00 0.00 O +ATOM 1849 CB TYR 115 2.993 -4.776 18.952 1.00 0.00 C +ATOM 1850 CG TYR 115 2.403 -5.801 19.890 1.00 0.00 C +ATOM 1851 CD1 TYR 115 2.067 -7.073 19.441 1.00 0.00 C +ATOM 1852 CD2 TYR 115 2.189 -5.500 21.227 1.00 0.00 C +ATOM 1853 CE1 TYR 115 1.530 -8.016 20.300 1.00 0.00 C +ATOM 1854 CE2 TYR 115 1.654 -6.434 22.094 1.00 0.00 C +ATOM 1855 CZ TYR 115 1.326 -7.690 21.627 1.00 0.00 C +ATOM 1856 OH TYR 115 0.792 -8.622 22.489 1.00 0.00 O +ATOM 1857 H TYR 115 5.232 -5.817 19.553 1.00 0.00 H +ATOM 1858 HA TYR 115 3.430 -6.112 17.323 1.00 0.00 H +ATOM 1859 HB2 TYR 115 3.522 -4.020 19.534 1.00 0.00 H +ATOM 1860 HB3 TYR 115 2.170 -4.280 18.437 1.00 0.00 H +ATOM 1861 HD1 TYR 115 2.193 -7.352 18.407 1.00 0.00 H +ATOM 1862 HD2 TYR 115 2.421 -4.513 21.597 1.00 0.00 H +ATOM 1863 HE1 TYR 115 1.278 -9.003 19.941 1.00 0.00 H +ATOM 1864 HE2 TYR 115 1.489 -6.151 23.119 1.00 0.00 H +ATOM 1865 HH TYR 115 0.796 -8.310 23.402 1.00 0.00 H +ATOM 1866 N HIE 116 5.432 -3.551 17.261 1.00 0.00 N +ATOM 1867 CA HIE 116 5.871 -2.374 16.511 1.00 0.00 C +ATOM 1868 C HIE 116 5.914 -2.559 14.991 1.00 0.00 C +ATOM 1869 O HIE 116 5.401 -1.722 14.249 1.00 0.00 O +ATOM 1870 CB HIE 116 7.253 -1.937 16.993 1.00 0.00 C +ATOM 1871 CG HIE 116 7.773 -0.720 16.296 1.00 0.00 C +ATOM 1872 CD2 HIE 116 8.539 -0.586 15.186 1.00 0.00 C +ATOM 1873 ND1 HIE 116 7.494 0.560 16.725 1.00 0.00 N +ATOM 1874 CE1 HIE 116 8.073 1.430 15.916 1.00 0.00 C +ATOM 1875 NE2 HIE 116 8.712 0.759 14.973 1.00 0.00 N +ATOM 1876 H HIE 116 5.921 -3.768 18.118 1.00 0.00 H +ATOM 1877 HA HIE 116 5.175 -1.563 16.727 1.00 0.00 H +ATOM 1878 HB2 HIE 116 7.173 -1.733 18.058 1.00 0.00 H +ATOM 1879 HB3 HIE 116 7.965 -2.752 16.857 1.00 0.00 H +ATOM 1880 HD2 HIE 116 8.920 -1.387 14.570 1.00 0.00 H +ATOM 1881 HE1 HIE 116 7.966 2.494 15.940 1.00 0.00 H +ATOM 1882 HE2 HIE 116 9.184 1.176 14.180 1.00 0.00 H +ATOM 1883 N ALA 117 6.532 -3.643 14.531 1.00 0.00 N +ATOM 1884 CA ALA 117 6.646 -3.900 13.100 1.00 0.00 C +ATOM 1885 C ALA 117 5.269 -3.969 12.455 1.00 0.00 C +ATOM 1886 O ALA 117 5.070 -3.498 11.338 1.00 0.00 O +ATOM 1887 CB ALA 117 7.413 -5.185 12.849 1.00 0.00 C +ATOM 1888 H ALA 117 6.919 -4.317 15.176 1.00 0.00 H +ATOM 1889 HA ALA 117 7.191 -3.078 12.633 1.00 0.00 H +ATOM 1890 HB1 ALA 117 7.099 -5.620 11.903 1.00 0.00 H +ATOM 1891 HB2 ALA 117 8.486 -4.992 12.866 1.00 0.00 H +ATOM 1892 HB3 ALA 117 7.173 -5.915 13.624 1.00 0.00 H +ATOM 1893 N MET 118 4.318 -4.552 13.179 1.00 0.00 N +ATOM 1894 CA MET 118 2.942 -4.671 12.707 1.00 0.00 C +ATOM 1895 C MET 118 2.193 -3.338 12.808 1.00 0.00 C +ATOM 1896 O MET 118 1.303 -3.056 12.008 1.00 0.00 O +ATOM 1897 CB MET 118 2.211 -5.764 13.491 1.00 0.00 C +ATOM 1898 CG MET 118 2.636 -7.173 13.097 1.00 0.00 C +ATOM 1899 SD MET 118 1.871 -8.477 14.082 1.00 0.00 S +ATOM 1900 CE MET 118 2.149 -9.908 13.031 1.00 0.00 C +ATOM 1901 H MET 118 4.537 -4.916 14.095 1.00 0.00 H +ATOM 1902 HA MET 118 2.943 -4.953 11.655 1.00 0.00 H +ATOM 1903 HB2 MET 118 2.383 -5.638 14.556 1.00 0.00 H +ATOM 1904 HB3 MET 118 1.140 -5.673 13.326 1.00 0.00 H +ATOM 1905 HG2 MET 118 2.368 -7.330 12.053 1.00 0.00 H +ATOM 1906 HG3 MET 118 3.719 -7.264 13.188 1.00 0.00 H +ATOM 1907 HE1 MET 118 1.725 -10.794 13.504 1.00 0.00 H +ATOM 1908 HE2 MET 118 1.667 -9.751 12.066 1.00 0.00 H +ATOM 1909 HE3 MET 118 3.220 -10.052 12.885 1.00 0.00 H +ATOM 1910 N MET 119 2.564 -2.521 13.789 1.00 0.00 N +ATOM 1911 CA MET 119 2.003 -1.183 13.923 1.00 0.00 C +ATOM 1912 C MET 119 2.439 -0.278 12.774 1.00 0.00 C +ATOM 1913 O MET 119 1.729 0.652 12.397 1.00 0.00 O +ATOM 1914 CB MET 119 2.421 -0.553 15.252 1.00 0.00 C +ATOM 1915 CG MET 119 1.639 -1.023 16.453 1.00 0.00 C +ATOM 1916 SD MET 119 2.006 0.018 17.872 1.00 0.00 S +ATOM 1917 CE MET 119 0.973 -0.736 19.125 1.00 0.00 C +ATOM 1918 H MET 119 3.295 -2.804 14.427 1.00 0.00 H +ATOM 1919 HA MET 119 0.914 -1.250 13.898 1.00 0.00 H +ATOM 1920 HB2 MET 119 3.485 -0.678 15.431 1.00 0.00 H +ATOM 1921 HB3 MET 119 2.221 0.512 15.170 1.00 0.00 H +ATOM 1922 HG2 MET 119 0.578 -0.952 16.236 1.00 0.00 H +ATOM 1923 HG3 MET 119 1.896 -2.058 16.678 1.00 0.00 H +ATOM 1924 HE1 MET 119 1.090 -0.197 20.064 1.00 0.00 H +ATOM 1925 HE2 MET 119 -0.070 -0.708 18.812 1.00 0.00 H +ATOM 1926 HE3 MET 119 1.277 -1.773 19.268 1.00 0.00 H +ATOM 1927 N VAL 120 3.624 -0.540 12.238 1.00 0.00 N +ATOM 1928 CA VAL 120 4.141 0.249 11.129 1.00 0.00 C +ATOM 1929 C VAL 120 3.482 -0.201 9.823 1.00 0.00 C +ATOM 1930 O VAL 120 3.262 0.605 8.920 1.00 0.00 O +ATOM 1931 CB VAL 120 5.681 0.137 11.032 1.00 0.00 C +ATOM 1932 CG1 VAL 120 6.209 0.901 9.824 1.00 0.00 C +ATOM 1933 CG2 VAL 120 6.325 0.659 12.306 1.00 0.00 C +ATOM 1934 H VAL 120 4.188 -1.297 12.600 1.00 0.00 H +ATOM 1935 HA VAL 120 3.898 1.297 11.296 1.00 0.00 H +ATOM 1936 HB VAL 120 5.949 -0.915 10.920 1.00 0.00 H +ATOM 1937 HG11 VAL 120 7.296 0.869 9.838 1.00 0.00 H +ATOM 1938 HG12 VAL 120 5.885 0.429 8.896 1.00 0.00 H +ATOM 1939 HG13 VAL 120 5.874 1.939 9.848 1.00 0.00 H +ATOM 1940 HG21 VAL 120 6.353 1.749 12.288 1.00 0.00 H +ATOM 1941 HG22 VAL 120 5.787 0.381 13.205 1.00 0.00 H +ATOM 1942 HG23 VAL 120 7.347 0.286 12.377 1.00 0.00 H +ATOM 1943 N ASP 121 3.145 -1.485 9.743 1.00 0.00 N +ATOM 1944 CA ASP 121 2.463 -2.039 8.577 1.00 0.00 C +ATOM 1945 C ASP 121 1.155 -1.303 8.285 1.00 0.00 C +ATOM 1946 O ASP 121 0.825 -1.041 7.129 1.00 0.00 O +ATOM 1947 CB ASP 121 2.185 -3.533 8.781 1.00 0.00 C +ATOM 1948 CG ASP 121 1.763 -4.232 7.498 1.00 0.00 C +ATOM 1949 OD1 ASP 121 0.667 -3.930 6.985 1.00 0.00 O +ATOM 1950 OD2 ASP 121 2.520 -5.098 7.008 1.00 0.00 O1- +ATOM 1951 H ASP 121 3.359 -2.111 10.507 1.00 0.00 H +ATOM 1952 HA ASP 121 3.122 -1.926 7.723 1.00 0.00 H +ATOM 1953 HB2 ASP 121 3.087 -4.014 9.164 1.00 0.00 H +ATOM 1954 HB3 ASP 121 1.397 -3.666 9.521 1.00 0.00 H +ATOM 1955 N ILE 122 0.420 -0.975 9.344 1.00 0.00 N +ATOM 1956 CA ILE 122 -0.859 -0.279 9.231 1.00 0.00 C +ATOM 1957 C ILE 122 -0.644 1.226 9.107 1.00 0.00 C +ATOM 1958 O ILE 122 -1.373 1.915 8.393 1.00 0.00 O +ATOM 1959 CB ILE 122 -1.768 -0.573 10.450 1.00 0.00 C +ATOM 1960 CG1 ILE 122 -1.860 -2.078 10.692 1.00 0.00 C +ATOM 1961 CG2 ILE 122 -3.155 0.001 10.245 1.00 0.00 C +ATOM 1962 CD1 ILE 122 -2.467 -2.842 9.542 1.00 0.00 C +ATOM 1963 H ILE 122 0.743 -1.235 10.265 1.00 0.00 H +ATOM 1964 HA ILE 122 -1.368 -0.621 8.329 1.00 0.00 H +ATOM 1965 HB ILE 122 -1.331 -0.116 11.340 1.00 0.00 H +ATOM 1966 HG12 ILE 122 -0.886 -2.499 10.924 1.00 0.00 H +ATOM 1967 HG13 ILE 122 -2.487 -2.241 11.568 1.00 0.00 H +ATOM 1968 HG21 ILE 122 -3.792 -0.261 11.086 1.00 0.00 H +ATOM 1969 HG22 ILE 122 -3.113 1.076 10.161 1.00 0.00 H +ATOM 1970 HG23 ILE 122 -3.606 -0.349 9.319 1.00 0.00 H +ATOM 1971 HD11 ILE 122 -1.763 -2.878 8.710 1.00 0.00 H +ATOM 1972 HD12 ILE 122 -2.652 -3.867 9.864 1.00 0.00 H +ATOM 1973 HD13 ILE 122 -3.402 -2.427 9.186 1.00 0.00 H +ATOM 1974 N ALA 123 0.366 1.728 9.810 1.00 0.00 N +ATOM 1975 CA ALA 123 0.716 3.142 9.758 1.00 0.00 C +ATOM 1976 C ALA 123 1.121 3.554 8.342 1.00 0.00 C +ATOM 1977 O ALA 123 0.751 4.628 7.874 1.00 0.00 O +ATOM 1978 CB ALA 123 1.830 3.445 10.743 1.00 0.00 C +ATOM 1979 H ALA 123 0.929 1.118 10.387 1.00 0.00 H +ATOM 1980 HA ALA 123 -0.159 3.726 10.044 1.00 0.00 H +ATOM 1981 HB1 ALA 123 2.023 4.517 10.751 1.00 0.00 H +ATOM 1982 HB2 ALA 123 1.528 3.149 11.747 1.00 0.00 H +ATOM 1983 HB3 ALA 123 2.740 2.922 10.455 1.00 0.00 H +ATOM 1984 N VAL 124 1.879 2.696 7.664 1.00 0.00 N +ATOM 1985 CA VAL 124 2.250 2.943 6.277 1.00 0.00 C +ATOM 1986 C VAL 124 0.998 3.025 5.403 1.00 0.00 C +ATOM 1987 O VAL 124 0.880 3.917 4.561 1.00 0.00 O +ATOM 1988 CB VAL 124 3.205 1.850 5.736 1.00 0.00 C +ATOM 1989 CG1 VAL 124 3.200 1.819 4.210 1.00 0.00 C +ATOM 1990 CG2 VAL 124 4.615 2.073 6.263 1.00 0.00 C +ATOM 1991 H VAL 124 2.159 1.824 8.088 1.00 0.00 H +ATOM 1992 HA VAL 124 2.759 3.906 6.215 1.00 0.00 H +ATOM 1993 HB VAL 124 2.857 0.878 6.089 1.00 0.00 H +ATOM 1994 HG11 VAL 124 3.993 1.156 3.863 1.00 0.00 H +ATOM 1995 HG12 VAL 124 2.258 1.421 3.832 1.00 0.00 H +ATOM 1996 HG13 VAL 124 3.373 2.813 3.800 1.00 0.00 H +ATOM 1997 HG21 VAL 124 5.106 2.875 5.707 1.00 0.00 H +ATOM 1998 HG22 VAL 124 4.595 2.345 7.320 1.00 0.00 H +ATOM 1999 HG23 VAL 124 5.198 1.158 6.153 1.00 0.00 H +ATOM 2000 N GLN 125 0.055 2.111 5.624 1.00 0.00 N +ATOM 2001 CA GLN 125 -1.193 2.095 4.861 1.00 0.00 C +ATOM 2002 C GLN 125 -1.963 3.403 4.969 1.00 0.00 C +ATOM 2003 O GLN 125 -2.503 3.887 3.972 1.00 0.00 O +ATOM 2004 CB GLN 125 -2.086 0.939 5.310 1.00 0.00 C +ATOM 2005 CG GLN 125 -1.502 -0.424 5.004 1.00 0.00 C +ATOM 2006 CD GLN 125 -2.552 -1.504 4.942 1.00 0.00 C +ATOM 2007 NE2 GLN 125 -2.174 -2.712 5.332 1.00 0.00 N +ATOM 2008 OE1 GLN 125 -3.697 -1.257 4.557 1.00 0.00 O +ATOM 2009 H GLN 125 0.199 1.402 6.330 1.00 0.00 H +ATOM 2010 HA GLN 125 -0.944 1.945 3.809 1.00 0.00 H +ATOM 2011 HB2 GLN 125 -2.335 1.005 6.365 1.00 0.00 H +ATOM 2012 HB3 GLN 125 -3.017 1.059 4.755 1.00 0.00 H +ATOM 2013 HG2 GLN 125 -0.970 -0.406 4.052 1.00 0.00 H +ATOM 2014 HG3 GLN 125 -0.822 -0.666 5.774 1.00 0.00 H +ATOM 2015 HE21 GLN 125 -1.229 -2.862 5.663 1.00 0.00 H +ATOM 2016 HE22 GLN 125 -2.838 -3.469 5.300 1.00 0.00 H +ATOM 2017 N LEU 126 -2.012 3.970 6.172 1.00 0.00 N +ATOM 2018 CA LEU 126 -2.679 5.253 6.388 1.00 0.00 C +ATOM 2019 C LEU 126 -2.027 6.369 5.586 1.00 0.00 C +ATOM 2020 O LEU 126 -2.703 7.109 4.872 1.00 0.00 O +ATOM 2021 CB LEU 126 -2.667 5.629 7.869 1.00 0.00 C +ATOM 2022 CG LEU 126 -3.180 7.046 8.144 1.00 0.00 C +ATOM 2023 CD1 LEU 126 -4.669 7.147 7.831 1.00 0.00 C +ATOM 2024 CD2 LEU 126 -2.898 7.464 9.579 1.00 0.00 C +ATOM 2025 H LEU 126 -1.563 3.518 6.957 1.00 0.00 H +ATOM 2026 HA LEU 126 -3.715 5.155 6.062 1.00 0.00 H +ATOM 2027 HB2 LEU 126 -3.263 4.907 8.428 1.00 0.00 H +ATOM 2028 HB3 LEU 126 -1.643 5.560 8.234 1.00 0.00 H +ATOM 2029 HG LEU 126 -2.652 7.773 7.530 1.00 0.00 H +ATOM 2030 HD11 LEU 126 -5.049 8.107 8.166 1.00 0.00 H +ATOM 2031 HD12 LEU 126 -4.842 7.059 6.759 1.00 0.00 H +ATOM 2032 HD13 LEU 126 -5.218 6.364 8.355 1.00 0.00 H +ATOM 2033 HD21 LEU 126 -3.095 8.529 9.691 1.00 0.00 H +ATOM 2034 HD22 LEU 126 -3.523 6.897 10.267 1.00 0.00 H +ATOM 2035 HD23 LEU 126 -1.848 7.291 9.813 1.00 0.00 H +ATOM 2036 N VAL 127 -0.711 6.487 5.722 1.00 0.00 N +ATOM 2037 CA VAL 127 0.054 7.512 5.028 1.00 0.00 C +ATOM 2038 C VAL 127 -0.137 7.403 3.519 1.00 0.00 C +ATOM 2039 O VAL 127 -0.360 8.404 2.837 1.00 0.00 O +ATOM 2040 CB VAL 127 1.553 7.416 5.369 1.00 0.00 C +ATOM 2041 CG1 VAL 127 2.364 8.334 4.475 1.00 0.00 C +ATOM 2042 CG2 VAL 127 1.781 7.760 6.827 1.00 0.00 C +ATOM 2043 H VAL 127 -0.214 5.845 6.326 1.00 0.00 H +ATOM 2044 HA VAL 127 -0.314 8.490 5.342 1.00 0.00 H +ATOM 2045 HB VAL 127 1.899 6.395 5.205 1.00 0.00 H +ATOM 2046 HG11 VAL 127 3.379 8.440 4.860 1.00 0.00 H +ATOM 2047 HG12 VAL 127 2.434 7.926 3.466 1.00 0.00 H +ATOM 2048 HG13 VAL 127 1.922 9.321 4.420 1.00 0.00 H +ATOM 2049 HG21 VAL 127 2.848 7.750 7.045 1.00 0.00 H +ATOM 2050 HG22 VAL 127 1.397 8.759 7.038 1.00 0.00 H +ATOM 2051 HG23 VAL 127 1.283 7.049 7.482 1.00 0.00 H +ATOM 2052 N GLN 128 -0.070 6.180 3.008 1.00 0.00 N +ATOM 2053 CA GLN 128 -0.214 5.952 1.580 1.00 0.00 C +ATOM 2054 C GLN 128 -1.621 6.264 1.079 1.00 0.00 C +ATOM 2055 O GLN 128 -1.795 6.615 -0.085 1.00 0.00 O +ATOM 2056 CB GLN 128 0.160 4.515 1.231 1.00 0.00 C +ATOM 2057 CG GLN 128 1.654 4.299 1.140 1.00 0.00 C +ATOM 2058 CD GLN 128 2.016 2.915 0.659 1.00 0.00 C +ATOM 2059 NE2 GLN 128 3.081 2.825 -0.125 1.00 0.00 N +ATOM 2060 OE1 GLN 128 1.347 1.934 0.987 1.00 0.00 O +ATOM 2061 H GLN 128 0.109 5.389 3.611 1.00 0.00 H +ATOM 2062 HA GLN 128 0.469 6.620 1.054 1.00 0.00 H +ATOM 2063 HB2 GLN 128 -0.278 3.831 1.959 1.00 0.00 H +ATOM 2064 HB3 GLN 128 -0.260 4.280 0.254 1.00 0.00 H +ATOM 2065 HG2 GLN 128 2.070 5.037 0.452 1.00 0.00 H +ATOM 2066 HG3 GLN 128 2.109 4.462 2.117 1.00 0.00 H +ATOM 2067 HE21 GLN 128 3.392 1.914 -0.425 1.00 0.00 H +ATOM 2068 HE22 GLN 128 3.616 3.652 -0.343 1.00 0.00 H +ATOM 2069 N LYS 129 -2.623 6.146 1.946 1.00 0.00 N +ATOM 2070 CA LYS 129 -3.986 6.498 1.551 1.00 0.00 C +ATOM 2071 C LYS 129 -4.093 7.988 1.280 1.00 0.00 C +ATOM 2072 O LYS 129 -4.699 8.420 0.299 1.00 0.00 O +ATOM 2073 CB LYS 129 -5.008 6.102 2.619 1.00 0.00 C +ATOM 2074 CG LYS 129 -6.352 6.790 2.403 1.00 0.00 C +ATOM 2075 CD LYS 129 -7.495 6.129 3.135 1.00 0.00 C +ATOM 2076 CE LYS 129 -8.808 6.809 2.771 1.00 0.00 C +ATOM 2077 NZ LYS 129 -9.993 6.084 3.306 1.00 0.00 N1+ +ATOM 2078 H LYS 129 -2.448 5.852 2.898 1.00 0.00 H +ATOM 2079 HA LYS 129 -4.237 5.973 0.628 1.00 0.00 H +ATOM 2080 HB2 LYS 129 -5.136 5.019 2.582 1.00 0.00 H +ATOM 2081 HB3 LYS 129 -4.655 6.364 3.612 1.00 0.00 H +ATOM 2082 HG2 LYS 129 -6.305 7.825 2.707 1.00 0.00 H +ATOM 2083 HG3 LYS 129 -6.590 6.754 1.338 1.00 0.00 H +ATOM 2084 HD2 LYS 129 -7.546 5.082 2.833 1.00 0.00 H +ATOM 2085 HD3 LYS 129 -7.333 6.192 4.212 1.00 0.00 H +ATOM 2086 HE2 LYS 129 -8.800 7.825 3.169 1.00 0.00 H +ATOM 2087 HE3 LYS 129 -8.888 6.863 1.684 1.00 0.00 H +ATOM 2088 HZ1 LYS 129 -9.938 6.059 4.318 1.00 0.00 H +ATOM 2089 HZ2 LYS 129 -10.836 6.578 3.046 1.00 0.00 H +ATOM 2090 HZ3 LYS 129 -10.023 5.144 2.938 1.00 0.00 H +ATOM 2091 N TRP 130 -3.494 8.767 2.170 1.00 0.00 N +ATOM 2092 CA TRP 130 -3.527 10.215 2.076 1.00 0.00 C +ATOM 2093 C TRP 130 -2.626 10.734 0.954 1.00 0.00 C +ATOM 2094 O TRP 130 -2.975 11.688 0.259 1.00 0.00 O +ATOM 2095 CB TRP 130 -3.130 10.818 3.418 1.00 0.00 C +ATOM 2096 CG TRP 130 -4.150 10.552 4.485 1.00 0.00 C +ATOM 2097 CD1 TRP 130 -5.361 9.939 4.327 1.00 0.00 C +ATOM 2098 CD2 TRP 130 -4.056 10.903 5.870 1.00 0.00 C +ATOM 2099 CE2 TRP 130 -5.246 10.472 6.492 1.00 0.00 C +ATOM 2100 CE3 TRP 130 -3.084 11.542 6.646 1.00 0.00 C +ATOM 2101 NE1 TRP 130 -6.025 9.887 5.528 1.00 0.00 N +ATOM 2102 CZ2 TRP 130 -5.487 10.659 7.850 1.00 0.00 C +ATOM 2103 CZ3 TRP 130 -3.326 11.725 7.994 1.00 0.00 C +ATOM 2104 CH2 TRP 130 -4.516 11.285 8.581 1.00 0.00 C +ATOM 2105 H TRP 130 -3.013 8.349 2.955 1.00 0.00 H +ATOM 2106 HA TRP 130 -4.539 10.542 1.855 1.00 0.00 H +ATOM 2107 HB2 TRP 130 -2.171 10.409 3.736 1.00 0.00 H +ATOM 2108 HB3 TRP 130 -3.027 11.898 3.307 1.00 0.00 H +ATOM 2109 HD1 TRP 130 -5.779 9.622 3.391 1.00 0.00 H +ATOM 2110 HE1 TRP 130 -6.960 9.514 5.646 1.00 0.00 H +ATOM 2111 HE3 TRP 130 -2.173 11.908 6.192 1.00 0.00 H +ATOM 2112 HZ2 TRP 130 -6.411 10.334 8.305 1.00 0.00 H +ATOM 2113 HZ3 TRP 130 -2.622 12.290 8.579 1.00 0.00 H +ATOM 2114 HH2 TRP 130 -4.683 11.477 9.631 1.00 0.00 H +ATOM 2115 N GLU 131 -1.482 10.087 0.759 1.00 0.00 N +ATOM 2116 CA GLU 131 -0.573 10.481 -0.309 1.00 0.00 C +ATOM 2117 C GLU 131 -1.102 10.110 -1.690 1.00 0.00 C +ATOM 2118 O GLU 131 -0.471 10.413 -2.703 1.00 0.00 O +ATOM 2119 CB GLU 131 0.809 9.864 -0.086 1.00 0.00 C +ATOM 2120 CG GLU 131 1.763 10.829 0.609 1.00 0.00 C +ATOM 2121 CD GLU 131 3.133 10.242 0.864 1.00 0.00 C +ATOM 2122 OE1 GLU 131 3.287 9.007 0.752 1.00 0.00 O +ATOM 2123 OE2 GLU 131 4.058 11.021 1.178 1.00 0.00 O1- +ATOM 2124 H GLU 131 -1.222 9.317 1.359 1.00 0.00 H +ATOM 2125 HA GLU 131 -0.473 11.567 -0.296 1.00 0.00 H +ATOM 2126 HB2 GLU 131 0.714 8.946 0.493 1.00 0.00 H +ATOM 2127 HB3 GLU 131 1.263 9.600 -1.042 1.00 0.00 H +ATOM 2128 HG2 GLU 131 1.865 11.703 -0.029 1.00 0.00 H +ATOM 2129 HG3 GLU 131 1.351 11.138 1.545 1.00 0.00 H +ATOM 2130 N ARG 132 -2.270 9.475 -1.725 1.00 0.00 N +ATOM 2131 CA ARG 132 -2.878 9.033 -2.974 1.00 0.00 C +ATOM 2132 C ARG 132 -4.220 9.708 -3.236 1.00 0.00 C +ATOM 2133 O ARG 132 -4.937 9.343 -4.169 1.00 0.00 O +ATOM 2134 CB ARG 132 -3.056 7.518 -2.963 1.00 0.00 C +ATOM 2135 CG ARG 132 -1.771 6.755 -3.206 1.00 0.00 C +ATOM 2136 CD ARG 132 -1.948 5.281 -2.917 1.00 0.00 C +ATOM 2137 NE ARG 132 -0.731 4.531 -3.200 1.00 0.00 N +ATOM 2138 CZ ARG 132 -0.444 3.349 -2.668 1.00 0.00 C +ATOM 2139 NH1 ARG 132 -1.284 2.786 -1.810 1.00 0.00 N1+ +ATOM 2140 NH2 ARG 132 0.687 2.734 -2.985 1.00 0.00 N +ATOM 2141 H ARG 132 -2.747 9.260 -0.861 1.00 0.00 H +ATOM 2142 HA ARG 132 -2.243 9.293 -3.820 1.00 0.00 H +ATOM 2143 HB2 ARG 132 -3.496 7.221 -2.010 1.00 0.00 H +ATOM 2144 HB3 ARG 132 -3.750 7.217 -3.748 1.00 0.00 H +ATOM 2145 HG2 ARG 132 -1.467 6.891 -4.245 1.00 0.00 H +ATOM 2146 HG3 ARG 132 -0.982 7.146 -2.562 1.00 0.00 H +ATOM 2147 HD2 ARG 132 -2.250 5.144 -1.882 1.00 0.00 H +ATOM 2148 HD3 ARG 132 -2.746 4.895 -3.553 1.00 0.00 H +ATOM 2149 HE ARG 132 -0.073 4.946 -3.842 1.00 0.00 H +ATOM 2150 HH11 ARG 132 -2.132 3.267 -1.552 1.00 0.00 H +ATOM 2151 HH12 ARG 132 -1.055 1.900 -1.385 1.00 0.00 H +ATOM 2152 HH21 ARG 132 1.330 3.162 -3.632 1.00 0.00 H +ATOM 2153 HH22 ARG 132 0.908 1.844 -2.564 1.00 0.00 H +ATOM 2154 N LEU 133 -4.564 10.688 -2.406 1.00 0.00 N +ATOM 2155 CA LEU 133 -5.796 11.438 -2.603 1.00 0.00 C +ATOM 2156 C LEU 133 -5.651 12.435 -3.749 1.00 0.00 C +ATOM 2157 O LEU 133 -4.540 12.799 -4.136 1.00 0.00 O +ATOM 2158 CB LEU 133 -6.197 12.162 -1.317 1.00 0.00 C +ATOM 2159 CG LEU 133 -6.591 11.253 -0.152 1.00 0.00 C +ATOM 2160 CD1 LEU 133 -7.025 12.075 1.049 1.00 0.00 C +ATOM 2161 CD2 LEU 133 -7.686 10.297 -0.572 1.00 0.00 C +ATOM 2162 H LEU 133 -3.945 10.961 -1.657 1.00 0.00 H +ATOM 2163 HA LEU 133 -6.594 10.756 -2.892 1.00 0.00 H +ATOM 2164 HB2 LEU 133 -5.371 12.803 -1.004 1.00 0.00 H +ATOM 2165 HB3 LEU 133 -7.046 12.810 -1.539 1.00 0.00 H +ATOM 2166 HG LEU 133 -5.723 10.672 0.131 1.00 0.00 H +ATOM 2167 HD11 LEU 133 -7.268 11.407 1.874 1.00 0.00 H +ATOM 2168 HD12 LEU 133 -6.213 12.736 1.354 1.00 0.00 H +ATOM 2169 HD13 LEU 133 -7.902 12.675 0.800 1.00 0.00 H +ATOM 2170 HD21 LEU 133 -8.002 9.714 0.293 1.00 0.00 H +ATOM 2171 HD22 LEU 133 -8.548 10.846 -0.947 1.00 0.00 H +ATOM 2172 HD23 LEU 133 -7.332 9.592 -1.322 1.00 0.00 H +ATOM 2173 N ASN 134 -6.779 12.860 -4.304 1.00 0.00 N +ATOM 2174 CA ASN 134 -6.772 13.912 -5.308 1.00 0.00 C +ATOM 2175 C ASN 134 -6.949 15.263 -4.622 1.00 0.00 C +ATOM 2176 O ASN 134 -7.416 15.324 -3.485 1.00 0.00 O +ATOM 2177 CB ASN 134 -7.863 13.669 -6.352 1.00 0.00 C +ATOM 2178 CG ASN 134 -7.727 12.315 -7.029 1.00 0.00 C +ATOM 2179 ND2 ASN 134 -8.718 11.451 -6.838 1.00 0.00 N +ATOM 2180 OD1 ASN 134 -6.745 12.054 -7.726 1.00 0.00 O +ATOM 2181 H ASN 134 -7.669 12.517 -3.967 1.00 0.00 H +ATOM 2182 HA ASN 134 -5.818 13.916 -5.837 1.00 0.00 H +ATOM 2183 HB2 ASN 134 -8.838 13.738 -5.868 1.00 0.00 H +ATOM 2184 HB3 ASN 134 -7.815 14.443 -7.118 1.00 0.00 H +ATOM 2185 HD21 ASN 134 -8.673 10.539 -7.261 1.00 0.00 H +ATOM 2186 HD22 ASN 134 -9.496 11.699 -6.239 1.00 0.00 H +ATOM 2187 N ALA 135 -6.576 16.342 -5.306 1.00 0.00 N +ATOM 2188 CA ALA 135 -6.489 17.658 -4.673 1.00 0.00 C +ATOM 2189 C ALA 135 -7.838 18.223 -4.213 1.00 0.00 C +ATOM 2190 O ALA 135 -7.879 19.147 -3.402 1.00 0.00 O +ATOM 2191 CB ALA 135 -5.811 18.639 -5.616 1.00 0.00 C +ATOM 2192 H ALA 135 -6.235 16.240 -6.250 1.00 0.00 H +ATOM 2193 HA ALA 135 -5.858 17.557 -3.789 1.00 0.00 H +ATOM 2194 HB1 ALA 135 -4.829 18.258 -5.900 1.00 0.00 H +ATOM 2195 HB2 ALA 135 -6.418 18.773 -6.513 1.00 0.00 H +ATOM 2196 HB3 ALA 135 -5.686 19.602 -5.121 1.00 0.00 H +ATOM 2197 N ASP 136 -8.934 17.671 -4.723 1.00 0.00 N +ATOM 2198 CA ASP 136 -10.267 18.170 -4.381 1.00 0.00 C +ATOM 2199 C ASP 136 -10.873 17.449 -3.181 1.00 0.00 C +ATOM 2200 O ASP 136 -11.967 17.790 -2.725 1.00 0.00 O +ATOM 2201 CB ASP 136 -11.206 18.037 -5.583 1.00 0.00 C +ATOM 2202 CG ASP 136 -11.068 16.699 -6.285 1.00 0.00 C +ATOM 2203 OD1 ASP 136 -9.930 16.193 -6.361 1.00 0.00 O +ATOM 2204 OD2 ASP 136 -12.088 16.154 -6.761 1.00 0.00 O1- +ATOM 2205 H ASP 136 -8.839 16.869 -5.317 1.00 0.00 H +ATOM 2206 HA ASP 136 -10.211 19.229 -4.132 1.00 0.00 H +ATOM 2207 HB2 ASP 136 -12.241 18.200 -5.280 1.00 0.00 H +ATOM 2208 HB3 ASP 136 -10.948 18.816 -6.302 1.00 0.00 H +ATOM 2209 N GLU 137 -10.151 16.460 -2.667 1.00 0.00 N +ATOM 2210 CA GLU 137 -10.707 15.546 -1.679 1.00 0.00 C +ATOM 2211 C GLU 137 -10.311 15.884 -0.245 1.00 0.00 C +ATOM 2212 O GLU 137 -9.179 16.289 0.028 1.00 0.00 O +ATOM 2213 CB GLU 137 -10.288 14.115 -2.016 1.00 0.00 C +ATOM 2214 CG GLU 137 -10.763 13.673 -3.389 1.00 0.00 C +ATOM 2215 CD GLU 137 -10.210 12.326 -3.810 1.00 0.00 C +ATOM 2216 OE1 GLU 137 -9.298 11.808 -3.132 1.00 0.00 O +ATOM 2217 OE2 GLU 137 -10.695 11.787 -4.829 1.00 0.00 O1- +ATOM 2218 H GLU 137 -9.262 16.217 -3.084 1.00 0.00 H +ATOM 2219 HA GLU 137 -11.796 15.572 -1.743 1.00 0.00 H +ATOM 2220 HB2 GLU 137 -9.201 14.056 -1.968 1.00 0.00 H +ATOM 2221 HB3 GLU 137 -10.701 13.435 -1.270 1.00 0.00 H +ATOM 2222 HG2 GLU 137 -11.853 13.628 -3.385 1.00 0.00 H +ATOM 2223 HG3 GLU 137 -10.456 14.397 -4.144 1.00 0.00 H +ATOM 2224 N HID 138 -11.265 15.708 0.662 1.00 0.00 N +ATOM 2225 CA HID 138 -11.050 15.951 2.082 1.00 0.00 C +ATOM 2226 C HID 138 -10.642 14.665 2.804 1.00 0.00 C +ATOM 2227 O HID 138 -10.827 13.563 2.287 1.00 0.00 O +ATOM 2228 CB HID 138 -12.317 16.528 2.730 1.00 0.00 C +ATOM 2229 CG HID 138 -12.849 17.759 2.060 1.00 0.00 C +ATOM 2230 CD2 HID 138 -12.327 18.549 1.089 1.00 0.00 C +ATOM 2231 ND1 HID 138 -14.070 18.310 2.384 1.00 0.00 N +ATOM 2232 CE1 HID 138 -14.279 19.384 1.643 1.00 0.00 C +ATOM 2233 NE2 HID 138 -13.236 19.553 0.849 1.00 0.00 N +ATOM 2234 H HID 138 -12.161 15.343 0.373 1.00 0.00 H +ATOM 2235 HA HID 138 -10.251 16.683 2.211 1.00 0.00 H +ATOM 2236 HB2 HID 138 -13.098 15.765 2.724 1.00 0.00 H +ATOM 2237 HB3 HID 138 -12.079 16.759 3.753 1.00 0.00 H +ATOM 2238 HD1 HID 138 -14.716 17.929 3.061 1.00 0.00 H +ATOM 2239 HD2 HID 138 -11.380 18.401 0.594 1.00 0.00 H +ATOM 2240 HE1 HID 138 -15.162 20.006 1.670 1.00 0.00 H +ATOM 2241 N ILE 139 -10.084 14.812 4.000 1.00 0.00 N +ATOM 2242 CA ILE 139 -9.838 13.666 4.872 1.00 0.00 C +ATOM 2243 C ILE 139 -10.849 13.633 6.018 1.00 0.00 C +ATOM 2244 O ILE 139 -10.973 14.595 6.777 1.00 0.00 O +ATOM 2245 CB ILE 139 -8.420 13.687 5.457 1.00 0.00 C +ATOM 2246 CG1 ILE 139 -7.385 13.554 4.342 1.00 0.00 C +ATOM 2247 CG2 ILE 139 -8.260 12.569 6.471 1.00 0.00 C +ATOM 2248 CD1 ILE 139 -5.964 13.603 4.823 1.00 0.00 C +ATOM 2249 H ILE 139 -9.946 15.735 4.383 1.00 0.00 H +ATOM 2250 HA ILE 139 -9.937 12.735 4.312 1.00 0.00 H +ATOM 2251 HB ILE 139 -8.267 14.639 5.963 1.00 0.00 H +ATOM 2252 HG12 ILE 139 -7.541 12.605 3.833 1.00 0.00 H +ATOM 2253 HG13 ILE 139 -7.517 14.358 3.618 1.00 0.00 H +ATOM 2254 HG21 ILE 139 -7.288 12.622 6.953 1.00 0.00 H +ATOM 2255 HG22 ILE 139 -8.972 12.654 7.289 1.00 0.00 H +ATOM 2256 HG23 ILE 139 -8.382 11.597 5.991 1.00 0.00 H +ATOM 2257 HD11 ILE 139 -5.294 13.507 3.969 1.00 0.00 H +ATOM 2258 HD12 ILE 139 -5.779 14.559 5.314 1.00 0.00 H +ATOM 2259 HD13 ILE 139 -5.751 12.807 5.516 1.00 0.00 H +ATOM 2260 N GLU 140 -11.585 12.533 6.126 1.00 0.00 N +ATOM 2261 CA GLU 140 -12.465 12.312 7.267 1.00 0.00 C +ATOM 2262 C GLU 140 -11.644 11.699 8.401 1.00 0.00 C +ATOM 2263 O GLU 140 -11.411 10.489 8.430 1.00 0.00 O +ATOM 2264 CB GLU 140 -13.648 11.418 6.877 1.00 0.00 C +ATOM 2265 CG GLU 140 -14.558 12.042 5.818 1.00 0.00 C +ATOM 2266 CD GLU 140 -15.662 11.111 5.348 1.00 0.00 C +ATOM 2267 OE1 GLU 140 -15.648 9.917 5.723 1.00 0.00 O +ATOM 2268 OE2 GLU 140 -16.548 11.576 4.598 1.00 0.00 O1- +ATOM 2269 H GLU 140 -11.464 11.776 5.469 1.00 0.00 H +ATOM 2270 HA GLU 140 -12.877 13.262 7.610 1.00 0.00 H +ATOM 2271 HB2 GLU 140 -13.261 10.472 6.496 1.00 0.00 H +ATOM 2272 HB3 GLU 140 -14.252 11.229 7.754 1.00 0.00 H +ATOM 2273 HG2 GLU 140 -15.006 12.948 6.230 1.00 0.00 H +ATOM 2274 HG3 GLU 140 -13.964 12.323 4.947 1.00 0.00 H +ATOM 2275 N VAL 141 -11.199 12.548 9.325 1.00 0.00 N +ATOM 2276 CA VAL 141 -10.194 12.161 10.318 1.00 0.00 C +ATOM 2277 C VAL 141 -10.626 11.018 11.257 1.00 0.00 C +ATOM 2278 O VAL 141 -9.923 10.011 11.343 1.00 0.00 O +ATOM 2279 CB VAL 141 -9.753 13.386 11.167 1.00 0.00 C +ATOM 2280 CG1 VAL 141 -8.775 12.964 12.256 1.00 0.00 C +ATOM 2281 CG2 VAL 141 -9.143 14.460 10.273 1.00 0.00 C +ATOM 2282 H VAL 141 -11.471 13.520 9.273 1.00 0.00 H +ATOM 2283 HA VAL 141 -9.318 11.810 9.771 1.00 0.00 H +ATOM 2284 HB VAL 141 -10.585 13.864 11.662 1.00 0.00 H +ATOM 2285 HG11 VAL 141 -8.436 13.843 12.803 1.00 0.00 H +ATOM 2286 HG12 VAL 141 -9.254 12.307 12.980 1.00 0.00 H +ATOM 2287 HG13 VAL 141 -7.917 12.454 11.817 1.00 0.00 H +ATOM 2288 HG21 VAL 141 -8.774 15.276 10.892 1.00 0.00 H +ATOM 2289 HG22 VAL 141 -8.314 14.044 9.699 1.00 0.00 H +ATOM 2290 HG23 VAL 141 -9.893 14.861 9.590 1.00 0.00 H +ATOM 2291 N PRO 142 -11.776 11.149 11.952 1.00 0.00 N +ATOM 2292 CA PRO 142 -12.123 10.050 12.868 1.00 0.00 C +ATOM 2293 C PRO 142 -12.444 8.740 12.148 1.00 0.00 C +ATOM 2294 O PRO 142 -12.263 7.664 12.714 1.00 0.00 O +ATOM 2295 CB PRO 142 -13.361 10.578 13.603 1.00 0.00 C +ATOM 2296 CG PRO 142 -13.356 12.054 13.362 1.00 0.00 C +ATOM 2297 CD PRO 142 -12.771 12.232 12.012 1.00 0.00 C +ATOM 2298 HA PRO 142 -11.316 9.870 13.565 1.00 0.00 H +ATOM 2299 HB2 PRO 142 -14.268 10.153 13.170 1.00 0.00 H +ATOM 2300 HB3 PRO 142 -13.315 10.351 14.669 1.00 0.00 H +ATOM 2301 HG2 PRO 142 -14.368 12.452 13.379 1.00 0.00 H +ATOM 2302 HG3 PRO 142 -12.726 12.549 14.103 1.00 0.00 H +ATOM 2303 HD2 PRO 142 -13.533 12.063 11.252 1.00 0.00 H +ATOM 2304 HD3 PRO 142 -12.380 13.229 11.907 1.00 0.00 H +ATOM 2305 N GLU 143 -12.912 8.839 10.909 1.00 0.00 N +ATOM 2306 CA GLU 143 -13.186 7.661 10.099 1.00 0.00 C +ATOM 2307 C GLU 143 -11.898 6.897 9.788 1.00 0.00 C +ATOM 2308 O GLU 143 -11.835 5.676 9.961 1.00 0.00 O +ATOM 2309 CB GLU 143 -13.898 8.058 8.798 1.00 0.00 C +ATOM 2310 CG GLU 143 -15.409 8.282 8.926 1.00 0.00 C +ATOM 2311 CD GLU 143 -15.794 9.611 9.585 1.00 0.00 C +ATOM 2312 OE1 GLU 143 -14.900 10.429 9.901 1.00 0.00 O +ATOM 2313 OE2 GLU 143 -17.008 9.835 9.785 1.00 0.00 O1- +ATOM 2314 H GLU 143 -13.085 9.748 10.499 1.00 0.00 H +ATOM 2315 HA GLU 143 -13.841 6.992 10.658 1.00 0.00 H +ATOM 2316 HB2 GLU 143 -13.426 8.927 8.349 1.00 0.00 H +ATOM 2317 HB3 GLU 143 -13.773 7.233 8.096 1.00 0.00 H +ATOM 2318 HG2 GLU 143 -15.843 8.260 7.926 1.00 0.00 H +ATOM 2319 HG3 GLU 143 -15.846 7.458 9.493 1.00 0.00 H +ATOM 2320 N ASP 144 -10.873 7.621 9.338 1.00 0.00 N +ATOM 2321 CA ASP 144 -9.596 7.013 8.957 1.00 0.00 C +ATOM 2322 C ASP 144 -8.750 6.605 10.164 1.00 0.00 C +ATOM 2323 O ASP 144 -7.980 5.648 10.092 1.00 0.00 O +ATOM 2324 CB ASP 144 -8.794 7.963 8.061 1.00 0.00 C +ATOM 2325 CG ASP 144 -9.150 7.820 6.591 1.00 0.00 C +ATOM 2326 OD1 ASP 144 -9.616 6.733 6.194 1.00 0.00 O +ATOM 2327 OD2 ASP 144 -8.962 8.792 5.831 1.00 0.00 O1- +ATOM 2328 H ASP 144 -10.985 8.619 9.211 1.00 0.00 H +ATOM 2329 HA ASP 144 -9.800 6.091 8.417 1.00 0.00 H +ATOM 2330 HB2 ASP 144 -8.936 8.995 8.387 1.00 0.00 H +ATOM 2331 HB3 ASP 144 -7.732 7.730 8.153 1.00 0.00 H +ATOM 2332 N MET 145 -8.886 7.331 11.269 1.00 0.00 N +ATOM 2333 CA MET 145 -8.207 6.946 12.500 1.00 0.00 C +ATOM 2334 C MET 145 -8.767 5.616 13.012 1.00 0.00 C +ATOM 2335 O MET 145 -8.028 4.777 13.525 1.00 0.00 O +ATOM 2336 CB MET 145 -8.341 8.038 13.565 1.00 0.00 C +ATOM 2337 CG MET 145 -7.558 9.324 13.262 1.00 0.00 C +ATOM 2338 SD MET 145 -5.792 9.090 12.933 1.00 0.00 S +ATOM 2339 CE MET 145 -5.744 9.244 11.151 1.00 0.00 C +ATOM 2340 H MET 145 -9.510 8.126 11.281 1.00 0.00 H +ATOM 2341 HA MET 145 -7.150 6.791 12.287 1.00 0.00 H +ATOM 2342 HB2 MET 145 -9.394 8.285 13.708 1.00 0.00 H +ATOM 2343 HB3 MET 145 -7.957 7.644 14.506 1.00 0.00 H +ATOM 2344 HG2 MET 145 -7.969 9.847 12.413 1.00 0.00 H +ATOM 2345 HG3 MET 145 -7.651 9.981 14.127 1.00 0.00 H +ATOM 2346 HE1 MET 145 -4.710 9.346 10.834 1.00 0.00 H +ATOM 2347 HE2 MET 145 -6.186 8.361 10.689 1.00 0.00 H +ATOM 2348 HE3 MET 145 -6.299 10.131 10.847 1.00 0.00 H +ATOM 2349 N THR 146 -10.074 5.422 12.856 1.00 0.00 N +ATOM 2350 CA THR 146 -10.714 4.170 13.247 1.00 0.00 C +ATOM 2351 C THR 146 -10.211 3.002 12.392 1.00 0.00 C +ATOM 2352 O THR 146 -10.005 1.903 12.900 1.00 0.00 O +ATOM 2353 CB THR 146 -12.255 4.275 13.152 1.00 0.00 C +ATOM 2354 CG2 THR 146 -12.914 2.918 13.355 1.00 0.00 C +ATOM 2355 OG1 THR 146 -12.731 5.175 14.161 1.00 0.00 O +ATOM 2356 H THR 146 -10.642 6.146 12.436 1.00 0.00 H +ATOM 2357 HA THR 146 -10.458 3.957 14.285 1.00 0.00 H +ATOM 2358 HB THR 146 -12.543 4.657 12.174 1.00 0.00 H +ATOM 2359 HG1 THR 146 -12.501 6.069 13.890 1.00 0.00 H +ATOM 2360 HG21 THR 146 -13.991 3.050 13.467 1.00 0.00 H +ATOM 2361 HG22 THR 146 -12.745 2.274 12.492 1.00 0.00 H +ATOM 2362 HG23 THR 146 -12.523 2.439 14.253 1.00 0.00 H +ATOM 2363 N ARG 147 -10.002 3.242 11.100 1.00 0.00 N +ATOM 2364 CA ARG 147 -9.438 2.225 10.213 1.00 0.00 C +ATOM 2365 C ARG 147 -8.050 1.795 10.676 1.00 0.00 C +ATOM 2366 O ARG 147 -7.694 0.621 10.614 1.00 0.00 O +ATOM 2367 CB ARG 147 -9.351 2.746 8.780 1.00 0.00 C +ATOM 2368 CG ARG 147 -10.678 2.931 8.073 1.00 0.00 C +ATOM 2369 CD ARG 147 -10.447 3.335 6.619 1.00 0.00 C +ATOM 2370 NE ARG 147 -11.683 3.339 5.841 1.00 0.00 N +ATOM 2371 CZ ARG 147 -12.444 4.412 5.649 1.00 0.00 C +ATOM 2372 NH1 ARG 147 -12.100 5.578 6.183 1.00 0.00 N1+ +ATOM 2373 NH2 ARG 147 -13.551 4.317 4.929 1.00 0.00 N +ATOM 2374 H ARG 147 -10.203 4.156 10.718 1.00 0.00 H +ATOM 2375 HA ARG 147 -10.082 1.344 10.229 1.00 0.00 H +ATOM 2376 HB2 ARG 147 -8.807 3.688 8.762 1.00 0.00 H +ATOM 2377 HB3 ARG 147 -8.765 2.030 8.202 1.00 0.00 H +ATOM 2378 HG2 ARG 147 -11.259 2.015 8.112 1.00 0.00 H +ATOM 2379 HG3 ARG 147 -11.252 3.709 8.568 1.00 0.00 H +ATOM 2380 HD2 ARG 147 -9.950 4.302 6.584 1.00 0.00 H +ATOM 2381 HD3 ARG 147 -9.771 2.612 6.163 1.00 0.00 H +ATOM 2382 HE ARG 147 -11.961 2.470 5.406 1.00 0.00 H +ATOM 2383 HH11 ARG 147 -12.690 6.387 6.060 1.00 0.00 H +ATOM 2384 HH12 ARG 147 -11.230 5.673 6.688 1.00 0.00 H +ATOM 2385 HH21 ARG 147 -13.807 3.443 4.491 1.00 0.00 H +ATOM 2386 HH22 ARG 147 -14.143 5.123 4.791 1.00 0.00 H +ATOM 2387 N LEU 148 -7.275 2.770 11.137 1.00 0.00 N +ATOM 2388 CA LEU 148 -5.896 2.569 11.571 1.00 0.00 C +ATOM 2389 C LEU 148 -5.819 1.780 12.877 1.00 0.00 C +ATOM 2390 O LEU 148 -5.004 0.863 13.004 1.00 0.00 O +ATOM 2391 CB LEU 148 -5.207 3.941 11.711 1.00 0.00 C +ATOM 2392 CG LEU 148 -3.765 4.209 12.179 1.00 0.00 C +ATOM 2393 CD1 LEU 148 -3.628 4.172 13.696 1.00 0.00 C +ATOM 2394 CD2 LEU 148 -2.756 3.282 11.519 1.00 0.00 C +ATOM 2395 H LEU 148 -7.634 3.714 11.144 1.00 0.00 H +ATOM 2396 HA LEU 148 -5.370 2.002 10.802 1.00 0.00 H +ATOM 2397 HB2 LEU 148 -5.267 4.389 10.718 1.00 0.00 H +ATOM 2398 HB3 LEU 148 -5.842 4.567 12.334 1.00 0.00 H +ATOM 2399 HG LEU 148 -3.509 5.222 11.868 1.00 0.00 H +ATOM 2400 HD11 LEU 148 -2.749 3.603 13.995 1.00 0.00 H +ATOM 2401 HD12 LEU 148 -3.570 5.189 14.083 1.00 0.00 H +ATOM 2402 HD13 LEU 148 -4.486 3.689 14.150 1.00 0.00 H +ATOM 2403 HD21 LEU 148 -1.746 3.622 11.739 1.00 0.00 H +ATOM 2404 HD22 LEU 148 -2.872 2.278 11.926 1.00 0.00 H +ATOM 2405 HD23 LEU 148 -2.901 3.285 10.439 1.00 0.00 H +ATOM 2406 N THR 149 -6.673 2.129 13.839 1.00 0.00 N +ATOM 2407 CA THR 149 -6.595 1.549 15.179 1.00 0.00 C +ATOM 2408 C THR 149 -7.261 0.171 15.267 1.00 0.00 C +ATOM 2409 O THR 149 -6.831 -0.679 16.043 1.00 0.00 O +ATOM 2410 CB THR 149 -7.219 2.492 16.254 1.00 0.00 C +ATOM 2411 CG2 THR 149 -6.459 3.807 16.331 1.00 0.00 C +ATOM 2412 OG1 THR 149 -8.593 2.763 15.949 1.00 0.00 O +ATOM 2413 H THR 149 -7.331 2.876 13.673 1.00 0.00 H +ATOM 2414 HA THR 149 -5.550 1.407 15.430 1.00 0.00 H +ATOM 2415 HB THR 149 -7.157 2.008 17.228 1.00 0.00 H +ATOM 2416 HG1 THR 149 -8.623 3.261 15.128 1.00 0.00 H +ATOM 2417 HG21 THR 149 -6.888 4.427 17.105 1.00 0.00 H +ATOM 2418 HG22 THR 149 -5.421 3.610 16.595 1.00 0.00 H +ATOM 2419 HG23 THR 149 -6.483 4.344 15.387 1.00 0.00 H +ATOM 2420 N LEU 150 -8.306 -0.050 14.478 1.00 0.00 N +ATOM 2421 CA LEU 150 -8.944 -1.361 14.427 1.00 0.00 C +ATOM 2422 C LEU 150 -8.003 -2.375 13.799 1.00 0.00 C +ATOM 2423 O LEU 150 -7.837 -3.482 14.308 1.00 0.00 O +ATOM 2424 CB LEU 150 -10.253 -1.308 13.639 1.00 0.00 C +ATOM 2425 CG LEU 150 -10.951 -2.650 13.391 1.00 0.00 C +ATOM 2426 CD1 LEU 150 -11.442 -3.261 14.697 1.00 0.00 C +ATOM 2427 CD2 LEU 150 -12.101 -2.486 12.406 1.00 0.00 C +ATOM 2428 H LEU 150 -8.653 0.681 13.873 1.00 0.00 H +ATOM 2429 HA LEU 150 -9.169 -1.678 15.446 1.00 0.00 H +ATOM 2430 HB2 LEU 150 -10.942 -0.638 14.156 1.00 0.00 H +ATOM 2431 HB3 LEU 150 -10.036 -0.864 12.666 1.00 0.00 H +ATOM 2432 HG LEU 150 -10.251 -3.349 12.935 1.00 0.00 H +ATOM 2433 HD11 LEU 150 -11.958 -4.199 14.493 1.00 0.00 H +ATOM 2434 HD12 LEU 150 -10.599 -3.471 15.355 1.00 0.00 H +ATOM 2435 HD13 LEU 150 -12.129 -2.579 15.200 1.00 0.00 H +ATOM 2436 HD21 LEU 150 -12.692 -3.401 12.356 1.00 0.00 H +ATOM 2437 HD22 LEU 150 -12.729 -1.654 12.705 1.00 0.00 H +ATOM 2438 HD23 LEU 150 -11.698 -2.273 11.416 1.00 0.00 H +ATOM 2439 N ASP 151 -7.383 -1.986 12.692 1.00 0.00 N +ATOM 2440 CA ASP 151 -6.473 -2.875 11.983 1.00 0.00 C +ATOM 2441 C ASP 151 -5.229 -3.194 12.800 1.00 0.00 C +ATOM 2442 O ASP 151 -4.677 -4.288 12.690 1.00 0.00 O +ATOM 2443 CB ASP 151 -6.070 -2.276 10.633 1.00 0.00 C +ATOM 2444 CG ASP 151 -7.103 -2.528 9.555 1.00 0.00 C +ATOM 2445 OD1 ASP 151 -8.307 -2.352 9.829 1.00 0.00 O +ATOM 2446 OD2 ASP 151 -6.715 -2.938 8.442 1.00 0.00 O1- +ATOM 2447 H ASP 151 -7.574 -1.076 12.296 1.00 0.00 H +ATOM 2448 HA ASP 151 -6.987 -3.816 11.786 1.00 0.00 H +ATOM 2449 HB2 ASP 151 -5.872 -1.210 10.730 1.00 0.00 H +ATOM 2450 HB3 ASP 151 -5.154 -2.767 10.322 1.00 0.00 H +ATOM 2451 N THR 152 -4.792 -2.244 13.619 1.00 0.00 N +ATOM 2452 CA THR 152 -3.613 -2.450 14.450 1.00 0.00 C +ATOM 2453 C THR 152 -3.855 -3.521 15.519 1.00 0.00 C +ATOM 2454 O THR 152 -3.094 -4.483 15.613 1.00 0.00 O +ATOM 2455 CB THR 152 -3.165 -1.141 15.125 1.00 0.00 C +ATOM 2456 CG2 THR 152 -2.066 -1.415 16.131 1.00 0.00 C +ATOM 2457 OG1 THR 152 -2.661 -0.243 14.128 1.00 0.00 O +ATOM 2458 H THR 152 -5.258 -1.348 13.649 1.00 0.00 H +ATOM 2459 HA THR 152 -2.797 -2.798 13.815 1.00 0.00 H +ATOM 2460 HB THR 152 -4.011 -0.678 15.634 1.00 0.00 H +ATOM 2461 HG1 THR 152 -1.889 -0.641 13.718 1.00 0.00 H +ATOM 2462 HG21 THR 152 -1.607 -0.476 16.434 1.00 0.00 H +ATOM 2463 HG22 THR 152 -2.477 -1.884 17.022 1.00 0.00 H +ATOM 2464 HG23 THR 152 -1.302 -2.054 15.690 1.00 0.00 H +ATOM 2465 N ILE 153 -4.912 -3.367 16.313 1.00 0.00 N +ATOM 2466 CA ILE 153 -5.211 -4.346 17.359 1.00 0.00 C +ATOM 2467 C ILE 153 -5.596 -5.682 16.729 1.00 0.00 C +ATOM 2468 O ILE 153 -5.326 -6.743 17.293 1.00 0.00 O +ATOM 2469 CB ILE 153 -6.335 -3.858 18.319 1.00 0.00 C +ATOM 2470 CG1 ILE 153 -6.499 -4.822 19.499 1.00 0.00 C +ATOM 2471 CG2 ILE 153 -7.652 -3.665 17.584 1.00 0.00 C +ATOM 2472 CD1 ILE 153 -5.246 -4.988 20.348 1.00 0.00 C +ATOM 2473 H ILE 153 -5.529 -2.575 16.197 1.00 0.00 H +ATOM 2474 HA ILE 153 -4.296 -4.491 17.933 1.00 0.00 H +ATOM 2475 HB ILE 153 -6.035 -2.887 18.717 1.00 0.00 H +ATOM 2476 HG12 ILE 153 -7.256 -4.392 20.146 1.00 0.00 H +ATOM 2477 HG13 ILE 153 -6.860 -5.796 19.172 1.00 0.00 H +ATOM 2478 HG21 ILE 153 -8.386 -3.242 18.270 1.00 0.00 H +ATOM 2479 HG22 ILE 153 -7.531 -2.973 16.760 1.00 0.00 H +ATOM 2480 HG23 ILE 153 -8.044 -4.613 17.215 1.00 0.00 H +ATOM 2481 HD11 ILE 153 -5.519 -5.406 21.319 1.00 0.00 H +ATOM 2482 HD12 ILE 153 -4.548 -5.672 19.861 1.00 0.00 H +ATOM 2483 HD13 ILE 153 -4.763 -4.022 20.508 1.00 0.00 H +ATOM 2484 N GLY 154 -6.194 -5.625 15.541 1.00 0.00 N +ATOM 2485 CA GLY 154 -6.539 -6.825 14.801 1.00 0.00 C +ATOM 2486 C GLY 154 -5.321 -7.625 14.369 1.00 0.00 C +ATOM 2487 O GLY 154 -5.318 -8.854 14.428 1.00 0.00 O +ATOM 2488 H GLY 154 -6.407 -4.728 15.127 1.00 0.00 H +ATOM 2489 HA2 GLY 154 -7.200 -7.453 15.399 1.00 0.00 H +ATOM 2490 HA3 GLY 154 -7.058 -6.517 13.895 1.00 0.00 H +ATOM 2491 N LEU 155 -4.276 -6.929 13.935 1.00 0.00 N +ATOM 2492 CA LEU 155 -3.062 -7.599 13.484 1.00 0.00 C +ATOM 2493 C LEU 155 -2.160 -7.978 14.655 1.00 0.00 C +ATOM 2494 O LEU 155 -1.781 -9.140 14.807 1.00 0.00 O +ATOM 2495 CB LEU 155 -2.292 -6.714 12.507 1.00 0.00 C +ATOM 2496 CG LEU 155 -1.102 -7.401 11.842 1.00 0.00 C +ATOM 2497 CD1 LEU 155 -1.570 -8.620 11.060 1.00 0.00 C +ATOM 2498 CD2 LEU 155 -0.357 -6.426 10.944 1.00 0.00 C +ATOM 2499 H LEU 155 -4.320 -5.920 13.882 1.00 0.00 H +ATOM 2500 HA LEU 155 -3.362 -8.510 12.968 1.00 0.00 H +ATOM 2501 HB2 LEU 155 -2.980 -6.385 11.726 1.00 0.00 H +ATOM 2502 HB3 LEU 155 -1.945 -5.820 13.028 1.00 0.00 H +ATOM 2503 HG LEU 155 -0.409 -7.731 12.611 1.00 0.00 H +ATOM 2504 HD11 LEU 155 -0.774 -8.968 10.399 1.00 0.00 H +ATOM 2505 HD12 LEU 155 -1.809 -9.434 11.738 1.00 0.00 H +ATOM 2506 HD13 LEU 155 -2.444 -8.378 10.455 1.00 0.00 H +ATOM 2507 HD21 LEU 155 0.559 -6.885 10.572 1.00 0.00 H +ATOM 2508 HD22 LEU 155 -0.984 -6.147 10.097 1.00 0.00 H +ATOM 2509 HD23 LEU 155 -0.102 -5.520 11.491 1.00 0.00 H +ATOM 2510 N CYS 156 -1.817 -6.986 15.471 1.00 0.00 N +ATOM 2511 CA CYS 156 -0.930 -7.193 16.605 1.00 0.00 C +ATOM 2512 C CYS 156 -1.492 -8.203 17.585 1.00 0.00 C +ATOM 2513 O CYS 156 -0.761 -9.034 18.121 1.00 0.00 O +ATOM 2514 CB CYS 156 -0.673 -5.873 17.330 1.00 0.00 C +ATOM 2515 SG CYS 156 0.068 -4.607 16.293 1.00 0.00 S +ATOM 2516 H CYS 156 -2.144 -6.050 15.284 1.00 0.00 H +ATOM 2517 HA CYS 156 0.024 -7.573 16.236 1.00 0.00 H +ATOM 2518 HB2 CYS 156 -1.621 -5.493 17.711 1.00 0.00 H +ATOM 2519 HB3 CYS 156 -0.019 -6.053 18.181 1.00 0.00 H +ATOM 2520 HG CYS 156 1.246 -5.233 16.113 1.00 0.00 H +ATOM 2521 N GLY 157 -2.799 -8.131 17.806 1.00 0.00 N +ATOM 2522 CA GLY 157 -3.444 -8.930 18.828 1.00 0.00 C +ATOM 2523 C GLY 157 -3.910 -10.298 18.380 1.00 0.00 C +ATOM 2524 O GLY 157 -3.889 -11.238 19.168 1.00 0.00 O +ATOM 2525 H GLY 157 -3.355 -7.438 17.325 1.00 0.00 H +ATOM 2526 HA2 GLY 157 -2.771 -9.047 19.678 1.00 0.00 H +ATOM 2527 HA3 GLY 157 -4.319 -8.381 19.175 1.00 0.00 H +ATOM 2528 N PHE 158 -4.328 -10.423 17.123 1.00 0.00 N +ATOM 2529 CA PHE 158 -4.971 -11.655 16.668 1.00 0.00 C +ATOM 2530 C PHE 158 -4.480 -12.146 15.312 1.00 0.00 C +ATOM 2531 O PHE 158 -4.981 -13.152 14.806 1.00 0.00 O +ATOM 2532 CB PHE 158 -6.488 -11.456 16.619 1.00 0.00 C +ATOM 2533 CG PHE 158 -7.066 -10.938 17.904 1.00 0.00 C +ATOM 2534 CD1 PHE 158 -7.455 -11.814 18.909 1.00 0.00 C +ATOM 2535 CD2 PHE 158 -7.205 -9.575 18.117 1.00 0.00 C +ATOM 2536 CE1 PHE 158 -7.979 -11.341 20.098 1.00 0.00 C +ATOM 2537 CE2 PHE 158 -7.730 -9.092 19.306 1.00 0.00 C +ATOM 2538 CZ PHE 158 -8.118 -9.977 20.299 1.00 0.00 C +ATOM 2539 H PHE 158 -4.325 -9.622 16.508 1.00 0.00 H +ATOM 2540 HA PHE 158 -4.765 -12.462 17.370 1.00 0.00 H +ATOM 2541 HB2 PHE 158 -6.736 -10.763 15.813 1.00 0.00 H +ATOM 2542 HB3 PHE 158 -6.956 -12.410 16.387 1.00 0.00 H +ATOM 2543 HD1 PHE 158 -7.437 -12.874 18.729 1.00 0.00 H +ATOM 2544 HD2 PHE 158 -6.905 -8.878 17.348 1.00 0.00 H +ATOM 2545 HE1 PHE 158 -8.254 -12.032 20.878 1.00 0.00 H +ATOM 2546 HE2 PHE 158 -7.839 -8.028 19.457 1.00 0.00 H +ATOM 2547 HZ PHE 158 -8.513 -9.611 21.231 1.00 0.00 H +ATOM 2548 N ASN 159 -3.509 -11.436 14.737 1.00 0.00 N +ATOM 2549 CA ASN 159 -2.945 -11.758 13.421 1.00 0.00 C +ATOM 2550 C ASN 159 -4.032 -11.886 12.349 1.00 0.00 C +ATOM 2551 O ASN 159 -3.938 -12.713 11.439 1.00 0.00 O +ATOM 2552 CB ASN 159 -2.110 -13.042 13.495 1.00 0.00 C +ATOM 2553 CG ASN 159 -1.073 -13.137 12.384 1.00 0.00 C +ATOM 2554 ND2 ASN 159 -0.553 -14.340 12.165 1.00 0.00 N +ATOM 2555 OD1 ASN 159 -0.736 -12.142 11.741 1.00 0.00 O +ATOM 2556 H ASN 159 -3.131 -10.630 15.215 1.00 0.00 H +ATOM 2557 HA ASN 159 -2.297 -10.930 13.154 1.00 0.00 H +ATOM 2558 HB2 ASN 159 -1.567 -13.062 14.440 1.00 0.00 H +ATOM 2559 HB3 ASN 159 -2.762 -13.915 13.462 1.00 0.00 H +ATOM 2560 HD21 ASN 159 -0.849 -15.130 12.717 1.00 0.00 H +ATOM 2561 HD22 ASN 159 0.148 -14.448 11.449 1.00 0.00 H +ATOM 2562 N TYR 160 -5.064 -11.055 12.475 1.00 0.00 N +ATOM 2563 CA TYR 160 -6.167 -11.015 11.523 1.00 0.00 C +ATOM 2564 C TYR 160 -6.229 -9.642 10.854 1.00 0.00 C +ATOM 2565 O TYR 160 -6.178 -8.606 11.522 1.00 0.00 O +ATOM 2566 CB TYR 160 -7.492 -11.335 12.224 1.00 0.00 C +ATOM 2567 CG TYR 160 -8.708 -11.328 11.317 1.00 0.00 C +ATOM 2568 CD1 TYR 160 -9.004 -12.420 10.508 1.00 0.00 C +ATOM 2569 CD2 TYR 160 -9.571 -10.236 11.284 1.00 0.00 C +ATOM 2570 CE1 TYR 160 -10.118 -12.419 9.679 1.00 0.00 C +ATOM 2571 CE2 TYR 160 -10.689 -10.225 10.458 1.00 0.00 C +ATOM 2572 CZ TYR 160 -10.957 -11.319 9.658 1.00 0.00 C +ATOM 2573 OH TYR 160 -12.064 -11.313 8.836 1.00 0.00 O +ATOM 2574 H TYR 160 -5.082 -10.396 13.241 1.00 0.00 H +ATOM 2575 HA TYR 160 -6.020 -11.768 10.748 1.00 0.00 H +ATOM 2576 HB2 TYR 160 -7.412 -12.322 12.682 1.00 0.00 H +ATOM 2577 HB3 TYR 160 -7.647 -10.617 13.032 1.00 0.00 H +ATOM 2578 HD1 TYR 160 -8.361 -13.289 10.523 1.00 0.00 H +ATOM 2579 HD2 TYR 160 -9.367 -9.375 11.906 1.00 0.00 H +ATOM 2580 HE1 TYR 160 -10.326 -13.276 9.056 1.00 0.00 H +ATOM 2581 HE2 TYR 160 -11.343 -9.367 10.440 1.00 0.00 H +ATOM 2582 HH TYR 160 -12.123 -12.127 8.331 1.00 0.00 H +ATOM 2583 N ARG 161 -6.333 -9.632 9.531 1.00 0.00 N +ATOM 2584 CA ARG 161 -6.362 -8.372 8.804 1.00 0.00 C +ATOM 2585 C ARG 161 -7.781 -7.985 8.416 1.00 0.00 C +ATOM 2586 O ARG 161 -8.407 -8.628 7.575 1.00 0.00 O +ATOM 2587 CB ARG 161 -5.466 -8.448 7.569 1.00 0.00 C +ATOM 2588 CG ARG 161 -3.988 -8.442 7.913 1.00 0.00 C +ATOM 2589 CD ARG 161 -3.122 -8.444 6.675 1.00 0.00 C +ATOM 2590 NE ARG 161 -1.702 -8.351 7.003 1.00 0.00 N +ATOM 2591 CZ ARG 161 -1.011 -7.215 7.026 1.00 0.00 C +ATOM 2592 NH1 ARG 161 -1.607 -6.068 6.732 1.00 0.00 N1+ +ATOM 2593 NH2 ARG 161 0.278 -7.227 7.336 1.00 0.00 N +ATOM 2594 H ARG 161 -6.385 -10.499 9.016 1.00 0.00 H +ATOM 2595 HA ARG 161 -5.959 -7.568 9.423 1.00 0.00 H +ATOM 2596 HB2 ARG 161 -5.709 -9.339 6.987 1.00 0.00 H +ATOM 2597 HB3 ARG 161 -5.666 -7.571 6.956 1.00 0.00 H +ATOM 2598 HG2 ARG 161 -3.767 -7.546 8.496 1.00 0.00 H +ATOM 2599 HG3 ARG 161 -3.749 -9.320 8.515 1.00 0.00 H +ATOM 2600 HD2 ARG 161 -3.287 -9.380 6.140 1.00 0.00 H +ATOM 2601 HD3 ARG 161 -3.425 -7.631 6.014 1.00 0.00 H +ATOM 2602 HE ARG 161 -1.215 -9.207 7.224 1.00 0.00 H +ATOM 2603 HH11 ARG 161 -2.585 -6.048 6.495 1.00 0.00 H +ATOM 2604 HH12 ARG 161 -1.062 -5.214 6.749 1.00 0.00 H +ATOM 2605 HH21 ARG 161 0.756 -8.091 7.541 1.00 0.00 H +ATOM 2606 HH22 ARG 161 0.818 -6.370 7.288 1.00 0.00 H +ATOM 2607 N PHE 162 -8.285 -6.936 9.061 1.00 0.00 N +ATOM 2608 CA PHE 162 -9.595 -6.384 8.749 1.00 0.00 C +ATOM 2609 C PHE 162 -9.576 -5.721 7.384 1.00 0.00 C +ATOM 2610 O PHE 162 -10.604 -5.634 6.715 1.00 0.00 O +ATOM 2611 CB PHE 162 -10.028 -5.371 9.810 1.00 0.00 C +ATOM 2612 CG PHE 162 -10.412 -5.989 11.119 1.00 0.00 C +ATOM 2613 CD1 PHE 162 -11.680 -6.517 11.301 1.00 0.00 C +ATOM 2614 CD2 PHE 162 -9.515 -6.029 12.174 1.00 0.00 C +ATOM 2615 CE1 PHE 162 -12.042 -7.084 12.507 1.00 0.00 C +ATOM 2616 CE2 PHE 162 -9.872 -6.596 13.384 1.00 0.00 C +ATOM 2617 CZ PHE 162 -11.138 -7.123 13.551 1.00 0.00 C +ATOM 2618 H PHE 162 -7.731 -6.478 9.770 1.00 0.00 H +ATOM 2619 HA PHE 162 -10.326 -7.193 8.724 1.00 0.00 H +ATOM 2620 HB2 PHE 162 -9.219 -4.662 9.971 1.00 0.00 H +ATOM 2621 HB3 PHE 162 -10.886 -4.809 9.438 1.00 0.00 H +ATOM 2622 HD1 PHE 162 -12.399 -6.478 10.500 1.00 0.00 H +ATOM 2623 HD2 PHE 162 -8.523 -5.616 12.060 1.00 0.00 H +ATOM 2624 HE1 PHE 162 -13.045 -7.446 12.638 1.00 0.00 H +ATOM 2625 HE2 PHE 162 -9.186 -6.600 14.215 1.00 0.00 H +ATOM 2626 HZ PHE 162 -11.425 -7.551 14.499 1.00 0.00 H +ATOM 2627 N ASN 163 -8.395 -5.250 6.992 1.00 0.00 N +ATOM 2628 CA ASN 163 -8.193 -4.586 5.712 1.00 0.00 C +ATOM 2629 C ASN 163 -9.159 -3.419 5.518 1.00 0.00 C +ATOM 2630 O ASN 163 -9.897 -3.356 4.530 1.00 0.00 O +ATOM 2631 CB ASN 163 -8.318 -5.598 4.573 1.00 0.00 C +ATOM 2632 CG ASN 163 -7.215 -6.646 4.602 1.00 0.00 C +ATOM 2633 ND2 ASN 163 -7.587 -7.913 4.446 1.00 0.00 N +ATOM 2634 OD1 ASN 163 -6.040 -6.314 4.755 1.00 0.00 O +ATOM 2635 H ASN 163 -7.605 -5.309 7.618 1.00 0.00 H +ATOM 2636 HA ASN 163 -7.183 -4.173 5.705 1.00 0.00 H +ATOM 2637 HB2 ASN 163 -9.292 -6.086 4.600 1.00 0.00 H +ATOM 2638 HB3 ASN 163 -8.248 -5.095 3.612 1.00 0.00 H +ATOM 2639 HD21 ASN 163 -6.884 -8.636 4.465 1.00 0.00 H +ATOM 2640 HD22 ASN 163 -8.560 -8.147 4.334 1.00 0.00 H +ATOM 2641 N SER 164 -9.136 -2.492 6.471 1.00 0.00 N +ATOM 2642 CA SER 164 -10.096 -1.393 6.508 1.00 0.00 C +ATOM 2643 C SER 164 -9.827 -0.334 5.451 1.00 0.00 C +ATOM 2644 O SER 164 -10.724 0.420 5.082 1.00 0.00 O +ATOM 2645 CB SER 164 -10.098 -0.738 7.891 1.00 0.00 C +ATOM 2646 OG SER 164 -10.405 -1.681 8.901 1.00 0.00 O +ATOM 2647 H SER 164 -8.495 -2.593 7.249 1.00 0.00 H +ATOM 2648 HA SER 164 -11.093 -1.799 6.330 1.00 0.00 H +ATOM 2649 HB2 SER 164 -9.128 -0.284 8.096 1.00 0.00 H +ATOM 2650 HB3 SER 164 -10.872 0.022 7.903 1.00 0.00 H +ATOM 2651 HG SER 164 -9.572 -2.008 9.276 1.00 0.00 H +ATOM 2652 N PHE 165 -8.592 -0.265 4.972 1.00 0.00 N +ATOM 2653 CA PHE 165 -8.257 0.716 3.952 1.00 0.00 C +ATOM 2654 C PHE 165 -8.613 0.176 2.573 1.00 0.00 C +ATOM 2655 O PHE 165 -8.447 0.857 1.565 1.00 0.00 O +ATOM 2656 CB PHE 165 -6.780 1.101 4.038 1.00 0.00 C +ATOM 2657 CG PHE 165 -6.441 1.877 5.277 1.00 0.00 C +ATOM 2658 CD1 PHE 165 -6.834 3.200 5.410 1.00 0.00 C +ATOM 2659 CD2 PHE 165 -5.751 1.281 6.320 1.00 0.00 C +ATOM 2660 CE1 PHE 165 -6.535 3.917 6.553 1.00 0.00 C +ATOM 2661 CE2 PHE 165 -5.445 1.994 7.467 1.00 0.00 C +ATOM 2662 CZ PHE 165 -5.838 3.314 7.581 1.00 0.00 C +ATOM 2663 H PHE 165 -7.874 -0.887 5.316 1.00 0.00 H +ATOM 2664 HA PHE 165 -8.842 1.623 4.108 1.00 0.00 H +ATOM 2665 HB2 PHE 165 -6.168 0.199 3.983 1.00 0.00 H +ATOM 2666 HB3 PHE 165 -6.523 1.722 3.179 1.00 0.00 H +ATOM 2667 HD1 PHE 165 -7.383 3.676 4.614 1.00 0.00 H +ATOM 2668 HD2 PHE 165 -5.440 0.249 6.242 1.00 0.00 H +ATOM 2669 HE1 PHE 165 -6.860 4.944 6.650 1.00 0.00 H +ATOM 2670 HE2 PHE 165 -4.907 1.518 8.273 1.00 0.00 H +ATOM 2671 HZ PHE 165 -5.595 3.872 8.473 1.00 0.00 H +ATOM 2672 N TYR 166 -9.126 -1.048 2.542 1.00 0.00 N +ATOM 2673 CA TYR 166 -9.623 -1.639 1.307 1.00 0.00 C +ATOM 2674 C TYR 166 -11.149 -1.559 1.241 1.00 0.00 C +ATOM 2675 O TYR 166 -11.774 -2.198 0.389 1.00 0.00 O +ATOM 2676 CB TYR 166 -9.156 -3.092 1.189 1.00 0.00 C +ATOM 2677 CG TYR 166 -7.656 -3.244 1.034 1.00 0.00 C +ATOM 2678 CD1 TYR 166 -6.821 -3.280 2.145 1.00 0.00 C +ATOM 2679 CD2 TYR 166 -7.077 -3.354 -0.227 1.00 0.00 C +ATOM 2680 CE1 TYR 166 -5.453 -3.420 2.005 1.00 0.00 C +ATOM 2681 CE2 TYR 166 -5.712 -3.493 -0.378 1.00 0.00 C +ATOM 2682 CZ TYR 166 -4.904 -3.526 0.739 1.00 0.00 C +ATOM 2683 OH TYR 166 -3.541 -3.664 0.588 1.00 0.00 O +ATOM 2684 H TYR 166 -9.230 -1.577 3.396 1.00 0.00 H +ATOM 2685 HA TYR 166 -9.232 -1.099 0.444 1.00 0.00 H +ATOM 2686 HB2 TYR 166 -9.493 -3.660 2.053 1.00 0.00 H +ATOM 2687 HB3 TYR 166 -9.623 -3.545 0.314 1.00 0.00 H +ATOM 2688 HD1 TYR 166 -7.236 -3.172 3.135 1.00 0.00 H +ATOM 2689 HD2 TYR 166 -7.703 -3.321 -1.107 1.00 0.00 H +ATOM 2690 HE1 TYR 166 -4.814 -3.434 2.877 1.00 0.00 H +ATOM 2691 HE2 TYR 166 -5.282 -3.581 -1.365 1.00 0.00 H +ATOM 2692 HH TYR 166 -3.278 -3.783 -0.326 1.00 0.00 H +ATOM 2693 N ARG 167 -11.735 -0.758 2.135 1.00 0.00 N +ATOM 2694 CA ARG 167 -13.188 -0.704 2.315 1.00 0.00 C +ATOM 2695 C ARG 167 -13.764 0.719 2.278 1.00 0.00 C +ATOM 2696 O ARG 167 -13.193 1.651 2.850 1.00 0.00 O +ATOM 2697 CB ARG 167 -13.582 -1.376 3.638 1.00 0.00 C +ATOM 2698 CG ARG 167 -13.485 -2.899 3.643 1.00 0.00 C +ATOM 2699 CD ARG 167 -13.921 -3.477 4.987 1.00 0.00 C +ATOM 2700 NE ARG 167 -14.552 -4.794 4.864 1.00 0.00 N +ATOM 2701 CZ ARG 167 -13.922 -5.953 5.042 1.00 0.00 C +ATOM 2702 NH1 ARG 167 -12.634 -5.969 5.354 1.00 0.00 N1+ +ATOM 2703 NH2 ARG 167 -14.579 -7.099 4.916 1.00 0.00 N +ATOM 2704 H ARG 167 -11.164 -0.223 2.773 1.00 0.00 H +ATOM 2705 HA ARG 167 -13.670 -1.260 1.510 1.00 0.00 H +ATOM 2706 HB2 ARG 167 -12.968 -0.972 4.444 1.00 0.00 H +ATOM 2707 HB3 ARG 167 -14.620 -1.114 3.853 1.00 0.00 H +ATOM 2708 HG2 ARG 167 -14.139 -3.279 2.857 1.00 0.00 H +ATOM 2709 HG3 ARG 167 -12.464 -3.216 3.429 1.00 0.00 H +ATOM 2710 HD2 ARG 167 -13.070 -3.494 5.670 1.00 0.00 H +ATOM 2711 HD3 ARG 167 -14.668 -2.813 5.424 1.00 0.00 H +ATOM 2712 HE ARG 167 -15.530 -4.810 4.618 1.00 0.00 H +ATOM 2713 HH11 ARG 167 -12.151 -6.837 5.519 1.00 0.00 H +ATOM 2714 HH12 ARG 167 -12.120 -5.103 5.446 1.00 0.00 H +ATOM 2715 HH21 ARG 167 -14.087 -7.973 5.015 1.00 0.00 H +ATOM 2716 HH22 ARG 167 -15.556 -7.091 4.667 1.00 0.00 H +ATOM 2717 N ASP 168 -14.907 0.855 1.602 1.00 0.00 N +ATOM 2718 CA ASP 168 -15.655 2.113 1.492 1.00 0.00 C +ATOM 2719 C ASP 168 -16.195 2.597 2.825 1.00 0.00 C +ATOM 2720 O ASP 168 -15.694 3.556 3.409 1.00 0.00 O +ATOM 2721 CB ASP 168 -16.843 1.951 0.533 1.00 0.00 C +ATOM 2722 CG ASP 168 -16.433 1.948 -0.919 1.00 0.00 C +ATOM 2723 OD1 ASP 168 -15.549 2.752 -1.279 1.00 0.00 O +ATOM 2724 OD2 ASP 168 -17.011 1.157 -1.701 1.00 0.00 O1- +ATOM 2725 H ASP 168 -15.292 0.050 1.130 1.00 0.00 H +ATOM 2726 HA ASP 168 -14.991 2.887 1.106 1.00 0.00 H +ATOM 2727 HB2 ASP 168 -17.383 1.029 0.759 1.00 0.00 H +ATOM 2728 HB3 ASP 168 -17.530 2.789 0.665 1.00 0.00 H +ATOM 2729 N GLN 169 -17.257 1.930 3.268 1.00 0.00 N +ATOM 2730 CA GLN 169 -17.908 2.206 4.542 1.00 0.00 C +ATOM 2731 C GLN 169 -17.132 1.518 5.664 1.00 0.00 C +ATOM 2732 O GLN 169 -16.185 0.779 5.388 1.00 0.00 O +ATOM 2733 CB GLN 169 -19.362 1.723 4.501 1.00 0.00 C +ATOM 2734 CG GLN 169 -20.165 2.260 3.325 1.00 0.00 C +ATOM 2735 CD GLN 169 -20.497 3.735 3.463 1.00 0.00 C +ATOM 2736 NE2 GLN 169 -20.734 4.393 2.335 1.00 0.00 N +ATOM 2737 OE1 GLN 169 -20.537 4.275 4.570 1.00 0.00 O +ATOM 2738 H GLN 169 -17.617 1.167 2.715 1.00 0.00 H +ATOM 2739 HA GLN 169 -17.906 3.283 4.719 1.00 0.00 H +ATOM 2740 HB2 GLN 169 -19.348 0.635 4.417 1.00 0.00 H +ATOM 2741 HB3 GLN 169 -19.879 1.962 5.427 1.00 0.00 H +ATOM 2742 HG2 GLN 169 -19.648 2.078 2.382 1.00 0.00 H +ATOM 2743 HG3 GLN 169 -21.108 1.715 3.278 1.00 0.00 H +ATOM 2744 HE21 GLN 169 -20.948 5.378 2.379 1.00 0.00 H +ATOM 2745 HE22 GLN 169 -20.678 3.918 1.447 1.00 0.00 H +ATOM 2746 N PRO 170 -17.509 1.762 6.932 1.00 0.00 N +ATOM 2747 CA PRO 170 -16.808 1.017 7.981 1.00 0.00 C +ATOM 2748 C PRO 170 -17.010 -0.494 7.873 1.00 0.00 C +ATOM 2749 O PRO 170 -17.965 -0.959 7.246 1.00 0.00 O +ATOM 2750 CB PRO 170 -17.428 1.562 9.269 1.00 0.00 C +ATOM 2751 CG PRO 170 -17.858 2.935 8.914 1.00 0.00 C +ATOM 2752 CD PRO 170 -18.340 2.841 7.495 1.00 0.00 C +ATOM 2753 HA PRO 170 -15.745 1.264 7.955 1.00 0.00 H +ATOM 2754 HB2 PRO 170 -18.303 0.971 9.547 1.00 0.00 H +ATOM 2755 HB3 PRO 170 -16.704 1.571 10.083 1.00 0.00 H +ATOM 2756 HG2 PRO 170 -18.645 3.293 9.579 1.00 0.00 H +ATOM 2757 HG3 PRO 170 -16.998 3.606 8.958 1.00 0.00 H +ATOM 2758 HD2 PRO 170 -19.390 2.548 7.484 1.00 0.00 H +ATOM 2759 HD3 PRO 170 -18.192 3.786 6.971 1.00 0.00 H +ATOM 2760 N HIE 171 -16.086 -1.244 8.464 1.00 0.00 N +ATOM 2761 CA HIE 171 -16.201 -2.691 8.541 1.00 0.00 C +ATOM 2762 C HIE 171 -17.512 -3.027 9.247 1.00 0.00 C +ATOM 2763 O HIE 171 -17.922 -2.310 10.162 1.00 0.00 O +ATOM 2764 CB HIE 171 -14.994 -3.284 9.284 1.00 0.00 C +ATOM 2765 CG HIE 171 -14.844 -4.767 9.128 1.00 0.00 C +ATOM 2766 CD2 HIE 171 -14.080 -5.503 8.285 1.00 0.00 C +ATOM 2767 ND1 HIE 171 -15.519 -5.672 9.919 1.00 0.00 N +ATOM 2768 CE1 HIE 171 -15.188 -6.900 9.562 1.00 0.00 C +ATOM 2769 NE2 HIE 171 -14.315 -6.827 8.574 1.00 0.00 N +ATOM 2770 H HIE 171 -15.321 -0.799 8.950 1.00 0.00 H +ATOM 2771 HA HIE 171 -16.186 -3.057 7.517 1.00 0.00 H +ATOM 2772 HB2 HIE 171 -14.084 -2.820 8.899 1.00 0.00 H +ATOM 2773 HB3 HIE 171 -15.065 -3.043 10.345 1.00 0.00 H +ATOM 2774 HD2 HIE 171 -13.375 -5.101 7.578 1.00 0.00 H +ATOM 2775 HE1 HIE 171 -15.639 -7.805 9.929 1.00 0.00 H +ATOM 2776 HE2 HIE 171 -13.883 -7.616 8.115 1.00 0.00 H +ATOM 2777 N PRO 172 -18.191 -4.096 8.802 1.00 0.00 N +ATOM 2778 CA PRO 172 -19.442 -4.559 9.414 1.00 0.00 C +ATOM 2779 C PRO 172 -19.350 -4.672 10.935 1.00 0.00 C +ATOM 2780 O PRO 172 -20.348 -4.463 11.626 1.00 0.00 O +ATOM 2781 CB PRO 172 -19.649 -5.932 8.775 1.00 0.00 C +ATOM 2782 CG PRO 172 -19.026 -5.799 7.433 1.00 0.00 C +ATOM 2783 CD PRO 172 -17.835 -4.894 7.614 1.00 0.00 C +ATOM 2784 HA PRO 172 -20.254 -3.886 9.133 1.00 0.00 H +ATOM 2785 HB2 PRO 172 -19.115 -6.697 9.342 1.00 0.00 H +ATOM 2786 HB3 PRO 172 -20.708 -6.184 8.705 1.00 0.00 H +ATOM 2787 HG2 PRO 172 -18.730 -6.769 7.033 1.00 0.00 H +ATOM 2788 HG3 PRO 172 -19.736 -5.320 6.757 1.00 0.00 H +ATOM 2789 HD2 PRO 172 -16.949 -5.496 7.789 1.00 0.00 H +ATOM 2790 HD3 PRO 172 -17.713 -4.269 6.729 1.00 0.00 H +ATOM 2791 N PHE 173 -18.162 -4.991 11.440 1.00 0.00 N +ATOM 2792 CA PHE 173 -17.913 -5.033 12.874 1.00 0.00 C +ATOM 2793 C PHE 173 -18.155 -3.668 13.514 1.00 0.00 C +ATOM 2794 O PHE 173 -18.821 -3.567 14.543 1.00 0.00 O +ATOM 2795 CB PHE 173 -16.483 -5.501 13.154 1.00 0.00 C +ATOM 2796 CG PHE 173 -16.157 -5.626 14.619 1.00 0.00 C +ATOM 2797 CD1 PHE 173 -16.434 -6.797 15.306 1.00 0.00 C +ATOM 2798 CD2 PHE 173 -15.572 -4.572 15.308 1.00 0.00 C +ATOM 2799 CE1 PHE 173 -16.135 -6.917 16.652 1.00 0.00 C +ATOM 2800 CE2 PHE 173 -15.276 -4.685 16.654 1.00 0.00 C +ATOM 2801 CZ PHE 173 -15.557 -5.859 17.326 1.00 0.00 C +ATOM 2802 H PHE 173 -17.382 -5.156 10.820 1.00 0.00 H +ATOM 2803 HA PHE 173 -18.602 -5.750 13.324 1.00 0.00 H +ATOM 2804 HB2 PHE 173 -16.337 -6.474 12.683 1.00 0.00 H +ATOM 2805 HB3 PHE 173 -15.779 -4.807 12.692 1.00 0.00 H +ATOM 2806 HD1 PHE 173 -16.891 -7.631 14.791 1.00 0.00 H +ATOM 2807 HD2 PHE 173 -15.335 -3.652 14.792 1.00 0.00 H +ATOM 2808 HE1 PHE 173 -16.362 -7.834 17.176 1.00 0.00 H +ATOM 2809 HE2 PHE 173 -14.825 -3.854 17.178 1.00 0.00 H +ATOM 2810 HZ PHE 173 -15.325 -5.950 18.378 1.00 0.00 H +ATOM 2811 N ILE 174 -17.616 -2.623 12.895 1.00 0.00 N +ATOM 2812 CA ILE 174 -17.717 -1.268 13.432 1.00 0.00 C +ATOM 2813 C ILE 174 -19.161 -0.762 13.486 1.00 0.00 C +ATOM 2814 O ILE 174 -19.573 -0.149 14.469 1.00 0.00 O +ATOM 2815 CB ILE 174 -16.868 -0.280 12.606 1.00 0.00 C +ATOM 2816 CG1 ILE 174 -15.393 -0.672 12.672 1.00 0.00 C +ATOM 2817 CG2 ILE 174 -17.054 1.145 13.113 1.00 0.00 C +ATOM 2818 CD1 ILE 174 -14.814 -0.622 14.076 1.00 0.00 C +ATOM 2819 H ILE 174 -17.106 -2.761 12.035 1.00 0.00 H +ATOM 2820 HA ILE 174 -17.367 -1.298 14.461 1.00 0.00 H +ATOM 2821 HB ILE 174 -17.184 -0.311 11.565 1.00 0.00 H +ATOM 2822 HG12 ILE 174 -15.262 -1.678 12.274 1.00 0.00 H +ATOM 2823 HG13 ILE 174 -14.817 -0.004 12.030 1.00 0.00 H +ATOM 2824 HG21 ILE 174 -16.310 1.802 12.662 1.00 0.00 H +ATOM 2825 HG22 ILE 174 -18.037 1.522 12.830 1.00 0.00 H +ATOM 2826 HG23 ILE 174 -16.955 1.197 14.197 1.00 0.00 H +ATOM 2827 HD11 ILE 174 -14.077 0.179 14.125 1.00 0.00 H +ATOM 2828 HD12 ILE 174 -15.550 -0.438 14.847 1.00 0.00 H +ATOM 2829 HD13 ILE 174 -14.316 -1.563 14.304 1.00 0.00 H +ATOM 2830 N THR 175 -19.926 -1.022 12.430 1.00 0.00 N +ATOM 2831 CA THR 175 -21.322 -0.599 12.380 1.00 0.00 C +ATOM 2832 C THR 175 -22.133 -1.240 13.503 1.00 0.00 C +ATOM 2833 O THR 175 -22.875 -0.560 14.215 1.00 0.00 O +ATOM 2834 CB THR 175 -21.960 -0.943 11.027 1.00 0.00 C +ATOM 2835 CG2 THR 175 -23.432 -0.556 11.014 1.00 0.00 C +ATOM 2836 OG1 THR 175 -21.275 -0.233 9.989 1.00 0.00 O +ATOM 2837 H THR 175 -19.543 -1.526 11.642 1.00 0.00 H +ATOM 2838 HA THR 175 -21.359 0.483 12.513 1.00 0.00 H +ATOM 2839 HB THR 175 -21.871 -2.013 10.839 1.00 0.00 H +ATOM 2840 HG1 THR 175 -21.373 0.709 10.146 1.00 0.00 H +ATOM 2841 HG21 THR 175 -23.823 -0.655 10.001 1.00 0.00 H +ATOM 2842 HG22 THR 175 -24.004 -1.219 11.661 1.00 0.00 H +ATOM 2843 HG23 THR 175 -23.556 0.475 11.347 1.00 0.00 H +ATOM 2844 N SER 176 -21.975 -2.550 13.663 1.00 0.00 N +ATOM 2845 CA SER 176 -22.630 -3.278 14.744 1.00 0.00 C +ATOM 2846 C SER 176 -22.172 -2.805 16.121 1.00 0.00 C +ATOM 2847 O SER 176 -22.995 -2.600 17.013 1.00 0.00 O +ATOM 2848 CB SER 176 -22.380 -4.776 14.604 1.00 0.00 C +ATOM 2849 OG SER 176 -23.041 -5.288 13.464 1.00 0.00 O +ATOM 2850 H SER 176 -21.356 -3.065 13.051 1.00 0.00 H +ATOM 2851 HA SER 176 -23.702 -3.101 14.674 1.00 0.00 H +ATOM 2852 HB2 SER 176 -21.309 -4.967 14.520 1.00 0.00 H +ATOM 2853 HB3 SER 176 -22.759 -5.284 15.489 1.00 0.00 H +ATOM 2854 HG SER 176 -23.988 -5.231 13.622 1.00 0.00 H +ATOM 2855 N MET 177 -20.863 -2.630 16.285 1.00 0.00 N +ATOM 2856 CA MET 177 -20.287 -2.217 17.562 1.00 0.00 C +ATOM 2857 C MET 177 -20.765 -0.837 18.010 1.00 0.00 C +ATOM 2858 O MET 177 -21.159 -0.648 19.165 1.00 0.00 O +ATOM 2859 CB MET 177 -18.763 -2.223 17.481 1.00 0.00 C +ATOM 2860 CG MET 177 -18.075 -1.778 18.760 1.00 0.00 C +ATOM 2861 SD MET 177 -16.367 -1.290 18.472 1.00 0.00 S +ATOM 2862 CE MET 177 -16.598 0.125 17.392 1.00 0.00 C +ATOM 2863 H MET 177 -20.238 -2.810 15.513 1.00 0.00 H +ATOM 2864 HA MET 177 -20.588 -2.937 18.323 1.00 0.00 H +ATOM 2865 HB2 MET 177 -18.421 -3.231 17.244 1.00 0.00 H +ATOM 2866 HB3 MET 177 -18.484 -1.583 16.651 1.00 0.00 H +ATOM 2867 HG2 MET 177 -18.579 -0.919 19.198 1.00 0.00 H +ATOM 2868 HG3 MET 177 -18.111 -2.596 19.476 1.00 0.00 H +ATOM 2869 HE1 MET 177 -17.283 0.830 17.863 1.00 0.00 H +ATOM 2870 HE2 MET 177 -15.641 0.618 17.230 1.00 0.00 H +ATOM 2871 HE3 MET 177 -16.999 -0.177 16.429 1.00 0.00 H +ATOM 2872 N VAL 178 -20.718 0.127 17.098 1.00 0.00 N +ATOM 2873 CA VAL 178 -21.120 1.492 17.415 1.00 0.00 C +ATOM 2874 C VAL 178 -22.592 1.538 17.804 1.00 0.00 C +ATOM 2875 O VAL 178 -22.965 2.171 18.794 1.00 0.00 O +ATOM 2876 CB VAL 178 -20.862 2.445 16.227 1.00 0.00 C +ATOM 2877 CG1 VAL 178 -21.548 3.786 16.446 1.00 0.00 C +ATOM 2878 CG2 VAL 178 -19.370 2.633 16.022 1.00 0.00 C +ATOM 2879 H VAL 178 -20.391 -0.075 16.164 1.00 0.00 H +ATOM 2880 HA VAL 178 -20.537 1.839 18.270 1.00 0.00 H +ATOM 2881 HB VAL 178 -21.278 2.000 15.321 1.00 0.00 H +ATOM 2882 HG11 VAL 178 -21.238 4.490 15.673 1.00 0.00 H +ATOM 2883 HG12 VAL 178 -22.632 3.689 16.384 1.00 0.00 H +ATOM 2884 HG13 VAL 178 -21.275 4.194 17.419 1.00 0.00 H +ATOM 2885 HG21 VAL 178 -19.192 3.184 15.099 1.00 0.00 H +ATOM 2886 HG22 VAL 178 -18.950 3.194 16.858 1.00 0.00 H +ATOM 2887 HG23 VAL 178 -18.854 1.678 15.963 1.00 0.00 H +ATOM 2888 N ARG 179 -23.421 0.843 17.031 1.00 0.00 N +ATOM 2889 CA ARG 179 -24.857 0.806 17.277 1.00 0.00 C +ATOM 2890 C ARG 179 -25.186 0.100 18.599 1.00 0.00 C +ATOM 2891 O ARG 179 -26.091 0.514 19.327 1.00 0.00 O +ATOM 2892 CB ARG 179 -25.570 0.122 16.107 1.00 0.00 C +ATOM 2893 CG ARG 179 -27.086 0.101 16.220 1.00 0.00 C +ATOM 2894 CD ARG 179 -27.741 -0.197 14.876 1.00 0.00 C +ATOM 2895 NE ARG 179 -27.259 -1.435 14.264 1.00 0.00 N +ATOM 2896 CZ ARG 179 -26.841 -1.531 13.005 1.00 0.00 C +ATOM 2897 NH1 ARG 179 -26.840 -0.461 12.220 1.00 0.00 N1+ +ATOM 2898 NH2 ARG 179 -26.422 -2.697 12.528 1.00 0.00 N +ATOM 2899 H ARG 179 -23.059 0.333 16.236 1.00 0.00 H +ATOM 2900 HA ARG 179 -25.219 1.833 17.345 1.00 0.00 H +ATOM 2901 HB2 ARG 179 -25.301 0.664 15.199 1.00 0.00 H +ATOM 2902 HB3 ARG 179 -25.200 -0.900 16.010 1.00 0.00 H +ATOM 2903 HG2 ARG 179 -27.396 -0.639 16.957 1.00 0.00 H +ATOM 2904 HG3 ARG 179 -27.434 1.079 16.554 1.00 0.00 H +ATOM 2905 HD2 ARG 179 -28.816 -0.276 15.026 1.00 0.00 H +ATOM 2906 HD3 ARG 179 -27.567 0.665 14.234 1.00 0.00 H +ATOM 2907 HE ARG 179 -27.203 -2.253 14.858 1.00 0.00 H +ATOM 2908 HH11 ARG 179 -27.158 0.424 12.580 1.00 0.00 H +ATOM 2909 HH12 ARG 179 -26.521 -0.537 11.267 1.00 0.00 H +ATOM 2910 HH21 ARG 179 -26.106 -2.775 11.576 1.00 0.00 H +ATOM 2911 HH22 ARG 179 -26.398 -3.500 13.140 1.00 0.00 H +ATOM 2912 N ALA 180 -24.439 -0.958 18.905 1.00 0.00 N +ATOM 2913 CA ALA 180 -24.643 -1.719 20.133 1.00 0.00 C +ATOM 2914 C ALA 180 -24.184 -0.944 21.367 1.00 0.00 C +ATOM 2915 O ALA 180 -24.735 -1.120 22.456 1.00 0.00 O +ATOM 2916 CB ALA 180 -23.919 -3.051 20.052 1.00 0.00 C +ATOM 2917 H ALA 180 -23.724 -1.270 18.264 1.00 0.00 H +ATOM 2918 HA ALA 180 -25.709 -1.924 20.239 1.00 0.00 H +ATOM 2919 HB1 ALA 180 -24.104 -3.626 20.959 1.00 0.00 H +ATOM 2920 HB2 ALA 180 -24.293 -3.620 19.202 1.00 0.00 H +ATOM 2921 HB3 ALA 180 -22.846 -2.890 19.939 1.00 0.00 H +ATOM 2922 N LEU 181 -23.172 -0.095 21.198 1.00 0.00 N +ATOM 2923 CA LEU 181 -22.695 0.742 22.294 1.00 0.00 C +ATOM 2924 C LEU 181 -23.607 1.949 22.480 1.00 0.00 C +ATOM 2925 O LEU 181 -23.771 2.447 23.598 1.00 0.00 O +ATOM 2926 CB LEU 181 -21.253 1.196 22.048 1.00 0.00 C +ATOM 2927 CG LEU 181 -20.155 0.151 22.272 1.00 0.00 C +ATOM 2928 CD1 LEU 181 -18.789 0.716 21.922 1.00 0.00 C +ATOM 2929 CD2 LEU 181 -20.172 -0.353 23.703 1.00 0.00 C +ATOM 2930 H LEU 181 -22.740 0.008 20.290 1.00 0.00 H +ATOM 2931 HA LEU 181 -22.740 0.178 23.223 1.00 0.00 H +ATOM 2932 HB2 LEU 181 -21.179 1.575 21.027 1.00 0.00 H +ATOM 2933 HB3 LEU 181 -21.046 2.036 22.714 1.00 0.00 H +ATOM 2934 HG LEU 181 -20.339 -0.702 21.620 1.00 0.00 H +ATOM 2935 HD11 LEU 181 -18.026 -0.052 22.045 1.00 0.00 H +ATOM 2936 HD12 LEU 181 -18.781 1.045 20.882 1.00 0.00 H +ATOM 2937 HD13 LEU 181 -18.557 1.563 22.569 1.00 0.00 H +ATOM 2938 HD21 LEU 181 -19.326 -1.022 23.865 1.00 0.00 H +ATOM 2939 HD22 LEU 181 -20.101 0.480 24.396 1.00 0.00 H +ATOM 2940 HD23 LEU 181 -21.079 -0.920 23.904 1.00 0.00 H +ATOM 2941 N ASP 182 -24.195 2.421 21.383 1.00 0.00 N +ATOM 2942 CA ASP 182 -25.184 3.493 21.449 1.00 0.00 C +ATOM 2943 C ASP 182 -26.393 3.024 22.245 1.00 0.00 C +ATOM 2944 O ASP 182 -27.009 3.798 22.975 1.00 0.00 O +ATOM 2945 CB ASP 182 -25.612 3.941 20.045 1.00 0.00 C +ATOM 2946 CG ASP 182 -24.774 5.097 19.514 1.00 0.00 C +ATOM 2947 OD1 ASP 182 -24.287 5.907 20.331 1.00 0.00 O +ATOM 2948 OD2 ASP 182 -24.601 5.198 18.278 1.00 0.00 O1- +ATOM 2949 H ASP 182 -23.994 2.011 20.482 1.00 0.00 H +ATOM 2950 HA ASP 182 -24.756 4.333 21.995 1.00 0.00 H +ATOM 2951 HB2 ASP 182 -25.576 3.103 19.351 1.00 0.00 H +ATOM 2952 HB3 ASP 182 -26.646 4.289 20.081 1.00 0.00 H +ATOM 2953 N GLU 183 -26.719 1.743 22.101 1.00 0.00 N +ATOM 2954 CA GLU 183 -27.839 1.146 22.814 1.00 0.00 C +ATOM 2955 C GLU 183 -27.580 1.126 24.317 1.00 0.00 C +ATOM 2956 O GLU 183 -28.453 1.475 25.111 1.00 0.00 O +ATOM 2957 CB GLU 183 -28.107 -0.272 22.299 1.00 0.00 C +ATOM 2958 CG GLU 183 -29.305 -0.960 22.942 1.00 0.00 C +ATOM 2959 CD GLU 183 -30.629 -0.296 22.594 1.00 0.00 C +ATOM 2960 OE1 GLU 183 -30.682 0.478 21.613 1.00 0.00 O +ATOM 2961 OE2 GLU 183 -31.623 -0.549 23.306 1.00 0.00 O1- +ATOM 2962 H GLU 183 -26.193 1.165 21.461 1.00 0.00 H +ATOM 2963 HA GLU 183 -28.724 1.754 22.627 1.00 0.00 H +ATOM 2964 HB2 GLU 183 -28.248 -0.245 21.218 1.00 0.00 H +ATOM 2965 HB3 GLU 183 -27.234 -0.890 22.494 1.00 0.00 H +ATOM 2966 HG2 GLU 183 -29.339 -1.989 22.584 1.00 0.00 H +ATOM 2967 HG3 GLU 183 -29.183 -0.994 24.026 1.00 0.00 H +ATOM 2968 N ALA 184 -26.372 0.725 24.700 1.00 0.00 N +ATOM 2969 CA ALA 184 -25.985 0.689 26.105 1.00 0.00 C +ATOM 2970 C ALA 184 -26.053 2.076 26.744 1.00 0.00 C +ATOM 2971 O ALA 184 -26.518 2.221 27.871 1.00 0.00 O +ATOM 2972 CB ALA 184 -24.587 0.103 26.253 1.00 0.00 C +ATOM 2973 H ALA 184 -25.691 0.453 24.004 1.00 0.00 H +ATOM 2974 HA ALA 184 -26.681 0.037 26.634 1.00 0.00 H +ATOM 2975 HB1 ALA 184 -24.321 0.053 27.309 1.00 0.00 H +ATOM 2976 HB2 ALA 184 -24.557 -0.904 25.834 1.00 0.00 H +ATOM 2977 HB3 ALA 184 -23.860 0.727 25.732 1.00 0.00 H +ATOM 2978 N MET 185 -25.596 3.095 26.023 1.00 0.00 N +ATOM 2979 CA MET 185 -25.630 4.461 26.540 1.00 0.00 C +ATOM 2980 C MET 185 -27.063 4.983 26.615 1.00 0.00 C +ATOM 2981 O MET 185 -27.476 5.551 27.627 1.00 0.00 O +ATOM 2982 CB MET 185 -24.778 5.392 25.671 1.00 0.00 C +ATOM 2983 CG MET 185 -24.691 6.829 26.180 1.00 0.00 C +ATOM 2984 SD MET 185 -23.931 7.963 24.994 1.00 0.00 S +ATOM 2985 CE MET 185 -25.119 7.891 23.652 1.00 0.00 C +ATOM 2986 H MET 185 -25.214 2.936 25.100 1.00 0.00 H +ATOM 2987 HA MET 185 -25.209 4.464 27.547 1.00 0.00 H +ATOM 2988 HB2 MET 185 -23.769 4.991 25.600 1.00 0.00 H +ATOM 2989 HB3 MET 185 -25.196 5.391 24.665 1.00 0.00 H +ATOM 2990 HG2 MET 185 -25.691 7.203 26.398 1.00 0.00 H +ATOM 2991 HG3 MET 185 -24.114 6.843 27.105 1.00 0.00 H +ATOM 2992 HE1 MET 185 -25.155 8.859 23.150 1.00 0.00 H +ATOM 2993 HE2 MET 185 -24.813 7.128 22.934 1.00 0.00 H +ATOM 2994 HE3 MET 185 -26.110 7.652 24.040 1.00 0.00 H +ATOM 2995 N ASN 186 -27.817 4.778 25.539 1.00 0.00 N +ATOM 2996 CA ASN 186 -29.186 5.275 25.439 1.00 0.00 C +ATOM 2997 C ASN 186 -30.147 4.589 26.416 1.00 0.00 C +ATOM 2998 O ASN 186 -31.152 5.176 26.822 1.00 0.00 O +ATOM 2999 CB ASN 186 -29.695 5.107 24.004 1.00 0.00 C +ATOM 3000 CG ASN 186 -31.072 5.707 23.796 1.00 0.00 C +ATOM 3001 ND2 ASN 186 -31.880 5.056 22.965 1.00 0.00 N +ATOM 3002 OD1 ASN 186 -31.413 6.734 24.385 1.00 0.00 O +ATOM 3003 H ASN 186 -27.424 4.307 24.737 1.00 0.00 H +ATOM 3004 HA ASN 186 -29.170 6.341 25.674 1.00 0.00 H +ATOM 3005 HB2 ASN 186 -29.006 5.599 23.316 1.00 0.00 H +ATOM 3006 HB3 ASN 186 -29.716 4.044 23.759 1.00 0.00 H +ATOM 3007 HD21 ASN 186 -32.778 5.460 22.746 1.00 0.00 H +ATOM 3008 HD22 ASN 186 -31.532 4.255 22.461 1.00 0.00 H +ATOM 3009 N LYS 187 -29.835 3.352 26.795 1.00 0.00 N +ATOM 3010 CA LYS 187 -30.703 2.591 27.690 1.00 0.00 C +ATOM 3011 C LYS 187 -30.686 3.165 29.108 1.00 0.00 C +ATOM 3012 O LYS 187 -31.564 2.865 29.918 1.00 0.00 O +ATOM 3013 CB LYS 187 -30.295 1.113 27.718 1.00 0.00 C +ATOM 3014 CG LYS 187 -31.388 0.193 28.247 1.00 0.00 C +ATOM 3015 CD LYS 187 -30.838 -1.109 28.795 1.00 0.00 C +ATOM 3016 CE LYS 187 -30.132 -1.916 27.727 1.00 0.00 C +ATOM 3017 NZ LYS 187 -29.654 -3.214 28.278 1.00 0.00 N1+ +ATOM 3018 H LYS 187 -28.999 2.911 26.433 1.00 0.00 H +ATOM 3019 HA LYS 187 -31.721 2.659 27.307 1.00 0.00 H +ATOM 3020 HB2 LYS 187 -30.088 0.777 26.707 1.00 0.00 H +ATOM 3021 HB3 LYS 187 -29.386 1.011 28.314 1.00 0.00 H +ATOM 3022 HG2 LYS 187 -31.942 0.662 29.054 1.00 0.00 H +ATOM 3023 HG3 LYS 187 -32.098 -0.028 27.458 1.00 0.00 H +ATOM 3024 HD2 LYS 187 -30.136 -0.884 29.587 1.00 0.00 H +ATOM 3025 HD3 LYS 187 -31.661 -1.694 29.208 1.00 0.00 H +ATOM 3026 HE2 LYS 187 -30.821 -2.104 26.903 1.00 0.00 H +ATOM 3027 HE3 LYS 187 -29.280 -1.348 27.350 1.00 0.00 H +ATOM 3028 HZ1 LYS 187 -30.434 -3.762 28.613 1.00 0.00 H +ATOM 3029 HZ2 LYS 187 -29.169 -3.743 27.565 1.00 0.00 H +ATOM 3030 HZ3 LYS 187 -29.013 -3.051 29.042 1.00 0.00 H +ATOM 3031 N GLN 188 -29.688 3.996 29.400 1.00 0.00 N +ATOM 3032 CA GLN 188 -29.554 4.608 30.718 1.00 0.00 C +ATOM 3033 C GLN 188 -30.663 5.620 31.009 1.00 0.00 C +ATOM 3034 O GLN 188 -30.825 6.051 32.153 1.00 0.00 O +ATOM 3035 CB GLN 188 -28.190 5.294 30.859 1.00 0.00 C +ATOM 3036 CG GLN 188 -26.999 4.346 30.926 1.00 0.00 C +ATOM 3037 CD GLN 188 -25.697 5.067 31.228 1.00 0.00 C +ATOM 3038 NE2 GLN 188 -25.303 5.204 32.388 1.00 0.00 N +ATOM 3039 OE1 GLN 188 -25.022 5.534 30.182 1.00 0.00 O +ATOM 3040 H GLN 188 -28.994 4.221 28.700 1.00 0.00 H +ATOM 3041 HA GLN 188 -29.621 3.826 31.475 1.00 0.00 H +ATOM 3042 HB2 GLN 188 -28.052 6.010 30.050 1.00 0.00 H +ATOM 3043 HB3 GLN 188 -28.195 5.862 31.791 1.00 0.00 H +ATOM 3044 HG2 GLN 188 -27.180 3.602 31.704 1.00 0.00 H +ATOM 3045 HG3 GLN 188 -26.902 3.822 29.977 1.00 0.00 H +ATOM 3046 HE21 GLN 188 -25.876 4.875 33.152 1.00 0.00 H +ATOM 3047 HE22 GLN 188 -24.461 5.731 32.558 1.00 0.00 H +ATOM 3048 N GLN 189 -31.421 5.995 29.980 1.00 0.00 N +ATOM 3049 CA GLN 189 -32.475 7.001 30.122 1.00 0.00 C +ATOM 3050 C GLN 189 -33.880 6.401 30.149 1.00 0.00 C +ATOM 3051 O GLN 189 -34.856 7.097 30.434 1.00 0.00 O +ATOM 3052 CB GLN 189 -32.380 8.029 28.993 1.00 0.00 C +ATOM 3053 CG GLN 189 -31.101 8.835 29.022 1.00 0.00 C +ATOM 3054 CD GLN 189 -30.791 9.355 30.410 1.00 0.00 C +ATOM 3055 NE2 GLN 189 -31.703 10.149 30.964 1.00 0.00 N +ATOM 3056 OE1 GLN 189 -29.744 9.044 30.982 1.00 0.00 O +ATOM 3057 H GLN 189 -31.224 5.638 29.056 1.00 0.00 H +ATOM 3058 HA GLN 189 -32.365 7.520 31.072 1.00 0.00 H +ATOM 3059 HB2 GLN 189 -32.462 7.524 28.029 1.00 0.00 H +ATOM 3060 HB3 GLN 189 -33.217 8.723 29.077 1.00 0.00 H +ATOM 3061 HG2 GLN 189 -30.274 8.210 28.682 1.00 0.00 H +ATOM 3062 HG3 GLN 189 -31.197 9.675 28.333 1.00 0.00 H +ATOM 3063 HE21 GLN 189 -31.531 10.544 31.876 1.00 0.00 H +ATOM 3064 HE22 GLN 189 -32.542 10.381 30.456 1.00 0.00 H +ATOM 3065 N ARG 190 -33.979 5.110 29.858 1.00 0.00 N +ATOM 3066 CA ARG 190 -35.273 4.443 29.833 1.00 0.00 C +ATOM 3067 C ARG 190 -35.735 4.048 31.228 1.00 0.00 C +ATOM 3068 O ARG 190 -35.185 3.130 31.837 1.00 0.00 O +ATOM 3069 CB ARG 190 -35.219 3.207 28.938 1.00 0.00 C +ATOM 3070 CG ARG 190 -34.855 3.514 27.505 1.00 0.00 C +ATOM 3071 CD ARG 190 -34.652 2.242 26.723 1.00 0.00 C +ATOM 3072 NE ARG 190 -33.968 2.500 25.465 1.00 0.00 N +ATOM 3073 CZ ARG 190 -33.320 1.569 24.779 1.00 0.00 C +ATOM 3074 NH1 ARG 190 -33.276 0.328 25.243 1.00 0.00 N1+ +ATOM 3075 NH2 ARG 190 -32.714 1.880 23.641 1.00 0.00 N +ATOM 3076 H ARG 190 -33.147 4.569 29.667 1.00 0.00 H +ATOM 3077 HA ARG 190 -36.011 5.122 29.401 1.00 0.00 H +ATOM 3078 HB2 ARG 190 -34.484 2.512 29.347 1.00 0.00 H +ATOM 3079 HB3 ARG 190 -36.194 2.717 28.953 1.00 0.00 H +ATOM 3080 HG2 ARG 190 -35.620 4.131 27.041 1.00 0.00 H +ATOM 3081 HG3 ARG 190 -33.915 4.067 27.489 1.00 0.00 H +ATOM 3082 HD2 ARG 190 -34.037 1.574 27.327 1.00 0.00 H +ATOM 3083 HD3 ARG 190 -35.604 1.756 26.541 1.00 0.00 H +ATOM 3084 HE ARG 190 -33.997 3.441 25.101 1.00 0.00 H +ATOM 3085 HH11 ARG 190 -33.766 0.088 26.089 1.00 0.00 H +ATOM 3086 HH12 ARG 190 -32.787 -0.374 24.703 1.00 0.00 H +ATOM 3087 HH21 ARG 190 -32.741 2.826 23.296 1.00 0.00 H +ATOM 3088 HH22 ARG 190 -32.225 1.162 23.122 1.00 0.00 H +ATOM 3089 N ALA 191 -36.756 4.742 31.722 1.00 0.00 N +ATOM 3090 CA ALA 191 -37.332 4.440 33.027 1.00 0.00 C +ATOM 3091 C ALA 191 -37.941 3.038 33.044 1.00 0.00 C +ATOM 3092 O ALA 191 -37.988 2.384 34.087 1.00 0.00 O +ATOM 3093 CB ALA 191 -38.379 5.482 33.398 1.00 0.00 C +ATOM 3094 H ALA 191 -37.143 5.510 31.194 1.00 0.00 H +ATOM 3095 HA ALA 191 -36.537 4.476 33.773 1.00 0.00 H +ATOM 3096 HB1 ALA 191 -38.782 5.264 34.388 1.00 0.00 H +ATOM 3097 HB2 ALA 191 -37.921 6.472 33.415 1.00 0.00 H +ATOM 3098 HB3 ALA 191 -39.192 5.472 32.671 1.00 0.00 H +ATOM 3099 N ASN 192 -38.404 2.586 31.882 1.00 0.00 N +ATOM 3100 CA ASN 192 -38.950 1.240 31.736 1.00 0.00 C +ATOM 3101 C ASN 192 -38.317 0.516 30.559 1.00 0.00 C +ATOM 3102 O ASN 192 -38.917 0.433 29.487 1.00 0.00 O +ATOM 3103 CB ASN 192 -40.466 1.292 31.553 1.00 0.00 C +ATOM 3104 CG ASN 192 -41.162 2.043 32.666 1.00 0.00 C +ATOM 3105 ND2 ASN 192 -41.087 1.506 33.880 1.00 0.00 N +ATOM 3106 OD1 ASN 192 -41.765 3.093 32.438 1.00 0.00 O +ATOM 3107 H ASN 192 -38.363 3.175 31.064 1.00 0.00 H +ATOM 3108 HA ASN 192 -38.765 0.653 32.636 1.00 0.00 H +ATOM 3109 HB2 ASN 192 -40.709 1.791 30.613 1.00 0.00 H +ATOM 3110 HB3 ASN 192 -40.859 0.275 31.514 1.00 0.00 H +ATOM 3111 HD21 ASN 192 -41.537 1.975 34.650 1.00 0.00 H +ATOM 3112 HD22 ASN 192 -40.573 0.652 34.029 1.00 0.00 H +ATOM 3113 N PRO 193 -37.099 -0.016 30.756 1.00 0.00 N +ATOM 3114 CA PRO 193 -36.323 -0.667 29.693 1.00 0.00 C +ATOM 3115 C PRO 193 -37.076 -1.804 29.002 1.00 0.00 C +ATOM 3116 O PRO 193 -36.844 -2.066 27.820 1.00 0.00 O +ATOM 3117 CB PRO 193 -35.096 -1.208 30.439 1.00 0.00 C +ATOM 3118 CG PRO 193 -34.974 -0.346 31.645 1.00 0.00 C +ATOM 3119 CD PRO 193 -36.382 -0.023 32.043 1.00 0.00 C +ATOM 3120 HA PRO 193 -36.017 0.082 28.961 1.00 0.00 H +ATOM 3121 HB2 PRO 193 -35.272 -2.238 30.757 1.00 0.00 H +ATOM 3122 HB3 PRO 193 -34.200 -1.157 29.819 1.00 0.00 H +ATOM 3123 HG2 PRO 193 -34.439 -0.853 32.449 1.00 0.00 H +ATOM 3124 HG3 PRO 193 -34.451 0.573 31.376 1.00 0.00 H +ATOM 3125 HD2 PRO 193 -36.783 -0.811 32.683 1.00 0.00 H +ATOM 3126 HD3 PRO 193 -36.405 0.937 32.551 1.00 0.00 H +ATOM 3127 N ASP 194 -37.973 -2.464 29.727 1.00 0.00 N +ATOM 3128 CA ASP 194 -38.658 -3.631 29.186 1.00 0.00 C +ATOM 3129 C ASP 194 -40.055 -3.316 28.673 1.00 0.00 C +ATOM 3130 O ASP 194 -40.835 -4.226 28.395 1.00 0.00 O +ATOM 3131 CB ASP 194 -38.727 -4.733 30.236 1.00 0.00 C +ATOM 3132 CG ASP 194 -37.361 -5.168 30.699 1.00 0.00 C +ATOM 3133 OD1 ASP 194 -36.748 -6.029 30.027 1.00 0.00 O +ATOM 3134 OD2 ASP 194 -36.898 -4.638 31.732 1.00 0.00 O1- +ATOM 3135 H ASP 194 -38.127 -2.224 30.695 1.00 0.00 H +ATOM 3136 HA ASP 194 -38.095 -4.034 28.346 1.00 0.00 H +ATOM 3137 HB2 ASP 194 -39.307 -4.381 31.091 1.00 0.00 H +ATOM 3138 HB3 ASP 194 -39.235 -5.605 29.821 1.00 0.00 H +ATOM 3139 N ASP 195 -40.371 -2.030 28.556 1.00 0.00 N +ATOM 3140 CA ASP 195 -41.556 -1.624 27.817 1.00 0.00 C +ATOM 3141 C ASP 195 -41.394 -2.147 26.393 1.00 0.00 C +ATOM 3142 O ASP 195 -40.299 -2.095 25.831 1.00 0.00 O +ATOM 3143 CB ASP 195 -41.732 -0.102 27.836 1.00 0.00 C +ATOM 3144 CG ASP 195 -43.081 0.345 27.289 1.00 0.00 C +ATOM 3145 OD1 ASP 195 -43.960 0.720 28.095 1.00 0.00 O +ATOM 3146 OD2 ASP 195 -43.263 0.323 26.054 1.00 0.00 O1- +ATOM 3147 H ASP 195 -39.703 -1.318 28.813 1.00 0.00 H +ATOM 3148 HA ASP 195 -42.416 -2.071 28.314 1.00 0.00 H +ATOM 3149 HB2 ASP 195 -41.647 0.245 28.867 1.00 0.00 H +ATOM 3150 HB3 ASP 195 -40.934 0.366 27.257 1.00 0.00 H +ATOM 3151 N PRO 196 -42.475 -2.680 25.809 1.00 0.00 N +ATOM 3152 CA PRO 196 -42.404 -3.238 24.454 1.00 0.00 C +ATOM 3153 C PRO 196 -42.122 -2.190 23.372 1.00 0.00 C +ATOM 3154 O PRO 196 -41.984 -2.546 22.203 1.00 0.00 O +ATOM 3155 CB PRO 196 -43.790 -3.868 24.263 1.00 0.00 C +ATOM 3156 CG PRO 196 -44.665 -3.165 25.239 1.00 0.00 C +ATOM 3157 CD PRO 196 -43.798 -2.886 26.421 1.00 0.00 C +ATOM 3158 HA PRO 196 -41.649 -4.006 24.443 1.00 0.00 H +ATOM 3159 HB2 PRO 196 -44.163 -3.763 23.243 1.00 0.00 H +ATOM 3160 HB3 PRO 196 -43.737 -4.926 24.526 1.00 0.00 H +ATOM 3161 HG2 PRO 196 -44.997 -2.219 24.808 1.00 0.00 H +ATOM 3162 HG3 PRO 196 -45.527 -3.773 25.514 1.00 0.00 H +ATOM 3163 HD2 PRO 196 -44.154 -2.001 26.949 1.00 0.00 H +ATOM 3164 HD3 PRO 196 -43.766 -3.752 27.083 1.00 0.00 H +ATOM 3165 N ALA 197 -42.033 -0.922 23.759 1.00 0.00 N +ATOM 3166 CA ALA 197 -41.661 0.138 22.826 1.00 0.00 C +ATOM 3167 C ALA 197 -40.213 -0.028 22.378 1.00 0.00 C +ATOM 3168 O ALA 197 -39.822 0.441 21.309 1.00 0.00 O +ATOM 3169 CB ALA 197 -41.865 1.505 23.460 1.00 0.00 C +ATOM 3170 H ALA 197 -42.200 -0.673 24.724 1.00 0.00 H +ATOM 3171 HA ALA 197 -42.302 0.071 21.946 1.00 0.00 H +ATOM 3172 HB1 ALA 197 -41.576 2.284 22.754 1.00 0.00 H +ATOM 3173 HB2 ALA 197 -42.916 1.636 23.718 1.00 0.00 H +ATOM 3174 HB3 ALA 197 -41.257 1.592 24.361 1.00 0.00 H +ATOM 3175 N TYR 198 -39.425 -0.701 23.209 1.00 0.00 N +ATOM 3176 CA TYR 198 -38.007 -0.891 22.944 1.00 0.00 C +ATOM 3177 C TYR 198 -37.727 -2.293 22.423 1.00 0.00 C +ATOM 3178 O TYR 198 -36.593 -2.768 22.473 1.00 0.00 O +ATOM 3179 CB TYR 198 -37.191 -0.616 24.209 1.00 0.00 C +ATOM 3180 CG TYR 198 -37.451 0.753 24.796 1.00 0.00 C +ATOM 3181 CD1 TYR 198 -37.144 1.902 24.078 1.00 0.00 C +ATOM 3182 CD2 TYR 198 -38.001 0.900 26.063 1.00 0.00 C +ATOM 3183 CE1 TYR 198 -37.379 3.158 24.598 1.00 0.00 C +ATOM 3184 CE2 TYR 198 -38.239 2.156 26.596 1.00 0.00 C +ATOM 3185 CZ TYR 198 -37.925 3.282 25.857 1.00 0.00 C +ATOM 3186 OH TYR 198 -38.152 4.540 26.368 1.00 0.00 O +ATOM 3187 H TYR 198 -39.809 -1.074 24.067 1.00 0.00 H +ATOM 3188 HA TYR 198 -37.684 -0.187 22.180 1.00 0.00 H +ATOM 3189 HB2 TYR 198 -37.423 -1.380 24.953 1.00 0.00 H +ATOM 3190 HB3 TYR 198 -36.128 -0.684 23.975 1.00 0.00 H +ATOM 3191 HD1 TYR 198 -36.719 1.813 23.088 1.00 0.00 H +ATOM 3192 HD2 TYR 198 -38.272 0.023 26.634 1.00 0.00 H +ATOM 3193 HE1 TYR 198 -37.147 4.039 24.017 1.00 0.00 H +ATOM 3194 HE2 TYR 198 -38.676 2.253 27.578 1.00 0.00 H +ATOM 3195 HH TYR 198 -38.703 4.526 27.156 1.00 0.00 H +ATOM 3196 N ASP 199 -38.766 -2.950 21.918 1.00 0.00 N +ATOM 3197 CA ASP 199 -38.619 -4.286 21.353 1.00 0.00 C +ATOM 3198 C ASP 199 -37.780 -4.238 20.080 1.00 0.00 C +ATOM 3199 O ASP 199 -36.989 -5.144 19.824 1.00 0.00 O +ATOM 3200 CB ASP 199 -39.989 -4.917 21.073 1.00 0.00 C +ATOM 3201 CG ASP 199 -40.572 -5.628 22.292 1.00 0.00 C +ATOM 3202 OD1 ASP 199 -40.159 -5.318 23.429 1.00 0.00 O +ATOM 3203 OD2 ASP 199 -41.446 -6.501 22.110 1.00 0.00 O1- +ATOM 3204 H ASP 199 -39.686 -2.532 21.924 1.00 0.00 H +ATOM 3205 HA ASP 199 -38.092 -4.920 22.067 1.00 0.00 H +ATOM 3206 HB2 ASP 199 -40.684 -4.168 20.696 1.00 0.00 H +ATOM 3207 HB3 ASP 199 -39.866 -5.669 20.291 1.00 0.00 H +ATOM 3208 N GLU 200 -37.941 -3.178 19.290 1.00 0.00 N +ATOM 3209 CA GLU 200 -37.144 -3.015 18.076 1.00 0.00 C +ATOM 3210 C GLU 200 -35.666 -2.805 18.432 1.00 0.00 C +ATOM 3211 O GLU 200 -34.769 -3.233 17.706 1.00 0.00 O +ATOM 3212 CB GLU 200 -37.672 -1.850 17.227 1.00 0.00 C +ATOM 3213 CG GLU 200 -37.466 -0.465 17.831 1.00 0.00 C +ATOM 3214 CD GLU 200 -37.845 0.660 16.878 1.00 0.00 C +ATOM 3215 OE1 GLU 200 -38.754 0.461 16.043 1.00 0.00 O +ATOM 3216 OE2 GLU 200 -37.223 1.742 16.958 1.00 0.00 O1- +ATOM 3217 H GLU 200 -38.609 -2.460 19.534 1.00 0.00 H +ATOM 3218 HA GLU 200 -37.229 -3.927 17.484 1.00 0.00 H +ATOM 3219 HB2 GLU 200 -37.158 -1.876 16.265 1.00 0.00 H +ATOM 3220 HB3 GLU 200 -38.736 -2.006 17.042 1.00 0.00 H +ATOM 3221 HG2 GLU 200 -38.050 -0.375 18.748 1.00 0.00 H +ATOM 3222 HG3 GLU 200 -36.414 -0.326 18.068 1.00 0.00 H +ATOM 3223 N ASN 201 -35.421 -2.161 19.566 1.00 0.00 N +ATOM 3224 CA ASN 201 -34.064 -1.956 20.046 1.00 0.00 C +ATOM 3225 C ASN 201 -33.448 -3.272 20.513 1.00 0.00 C +ATOM 3226 O ASN 201 -32.286 -3.554 20.223 1.00 0.00 O +ATOM 3227 CB ASN 201 -34.054 -0.923 21.171 1.00 0.00 C +ATOM 3228 CG ASN 201 -34.674 0.396 20.749 1.00 0.00 C +ATOM 3229 ND2 ASN 201 -33.843 1.417 20.582 1.00 0.00 N +ATOM 3230 OD1 ASN 201 -35.890 0.495 20.579 1.00 0.00 O +ATOM 3231 H ASN 201 -36.188 -1.805 20.120 1.00 0.00 H +ATOM 3232 HA ASN 201 -33.460 -1.565 19.225 1.00 0.00 H +ATOM 3233 HB2 ASN 201 -34.565 -1.298 22.056 1.00 0.00 H +ATOM 3234 HB3 ASN 201 -33.014 -0.754 21.416 1.00 0.00 H +ATOM 3235 HD21 ASN 201 -32.849 1.278 20.700 1.00 0.00 H +ATOM 3236 HD22 ASN 201 -34.209 2.294 20.243 1.00 0.00 H +ATOM 3237 N LYS 202 -34.233 -4.081 21.223 1.00 0.00 N +ATOM 3238 CA LYS 202 -33.771 -5.387 21.692 1.00 0.00 C +ATOM 3239 C LYS 202 -33.482 -6.331 20.523 1.00 0.00 C +ATOM 3240 O LYS 202 -32.607 -7.190 20.609 1.00 0.00 O +ATOM 3241 CB LYS 202 -34.802 -6.028 22.629 1.00 0.00 C +ATOM 3242 CG LYS 202 -35.098 -5.252 23.912 1.00 0.00 C +ATOM 3243 CD LYS 202 -36.143 -5.983 24.760 1.00 0.00 C +ATOM 3244 CE LYS 202 -36.699 -5.112 25.883 1.00 0.00 C +ATOM 3245 NZ LYS 202 -35.681 -4.800 26.920 1.00 0.00 N1+ +ATOM 3246 H LYS 202 -35.183 -3.801 21.430 1.00 0.00 H +ATOM 3247 HA LYS 202 -32.842 -5.248 22.247 1.00 0.00 H +ATOM 3248 HB2 LYS 202 -35.735 -6.159 22.078 1.00 0.00 H +ATOM 3249 HB3 LYS 202 -34.441 -7.019 22.908 1.00 0.00 H +ATOM 3250 HG2 LYS 202 -34.175 -5.178 24.488 1.00 0.00 H +ATOM 3251 HG3 LYS 202 -35.420 -4.249 23.710 1.00 0.00 H +ATOM 3252 HD2 LYS 202 -36.984 -6.258 24.121 1.00 0.00 H +ATOM 3253 HD3 LYS 202 -35.714 -6.896 25.175 1.00 0.00 H +ATOM 3254 HE2 LYS 202 -37.080 -4.183 25.455 1.00 0.00 H +ATOM 3255 HE3 LYS 202 -37.533 -5.635 26.353 1.00 0.00 H +ATOM 3256 HZ1 LYS 202 -36.100 -4.201 27.621 1.00 0.00 H +ATOM 3257 HZ2 LYS 202 -35.377 -5.655 27.366 1.00 0.00 H +ATOM 3258 HZ3 LYS 202 -34.894 -4.328 26.501 1.00 0.00 H +ATOM 3259 N ARG 203 -34.226 -6.171 19.432 1.00 0.00 N +ATOM 3260 CA ARG 203 -34.068 -7.036 18.265 1.00 0.00 C +ATOM 3261 C ARG 203 -32.855 -6.638 17.424 1.00 0.00 C +ATOM 3262 O ARG 203 -32.152 -7.495 16.892 1.00 0.00 O +ATOM 3263 CB ARG 203 -35.329 -7.006 17.399 1.00 0.00 C +ATOM 3264 CG ARG 203 -35.299 -7.992 16.241 1.00 0.00 C +ATOM 3265 CD ARG 203 -35.966 -7.418 14.998 1.00 0.00 C +ATOM 3266 NE ARG 203 -35.287 -6.216 14.508 1.00 0.00 N +ATOM 3267 CZ ARG 203 -34.260 -6.225 13.662 1.00 0.00 C +ATOM 3268 NH1 ARG 203 -33.779 -7.374 13.207 1.00 0.00 N1+ +ATOM 3269 NH2 ARG 203 -33.708 -5.083 13.272 1.00 0.00 N +ATOM 3270 H ARG 203 -34.954 -5.469 19.421 1.00 0.00 H +ATOM 3271 HA ARG 203 -33.942 -8.061 18.611 1.00 0.00 H +ATOM 3272 HB2 ARG 203 -36.193 -7.242 18.023 1.00 0.00 H +ATOM 3273 HB3 ARG 203 -35.467 -5.984 17.047 1.00 0.00 H +ATOM 3274 HG2 ARG 203 -34.288 -8.286 15.974 1.00 0.00 H +ATOM 3275 HG3 ARG 203 -35.825 -8.899 16.540 1.00 0.00 H +ATOM 3276 HD2 ARG 203 -35.999 -8.182 14.220 1.00 0.00 H +ATOM 3277 HD3 ARG 203 -36.995 -7.155 15.246 1.00 0.00 H +ATOM 3278 HE ARG 203 -35.630 -5.325 14.837 1.00 0.00 H +ATOM 3279 HH11 ARG 203 -34.176 -8.251 13.508 1.00 0.00 H +ATOM 3280 HH12 ARG 203 -32.993 -7.386 12.573 1.00 0.00 H +ATOM 3281 HH21 ARG 203 -34.054 -4.206 13.634 1.00 0.00 H +ATOM 3282 HH22 ARG 203 -32.931 -5.089 12.630 1.00 0.00 H +ATOM 3283 N GLN 204 -32.627 -5.335 17.291 1.00 0.00 N +ATOM 3284 CA GLN 204 -31.468 -4.831 16.558 1.00 0.00 C +ATOM 3285 C GLN 204 -30.179 -5.206 17.278 1.00 0.00 C +ATOM 3286 O GLN 204 -29.184 -5.588 16.655 1.00 0.00 O +ATOM 3287 CB GLN 204 -31.549 -3.314 16.389 1.00 0.00 C +ATOM 3288 CG GLN 204 -30.364 -2.717 15.651 1.00 0.00 C +ATOM 3289 CD GLN 204 -30.279 -3.184 14.208 1.00 0.00 C +ATOM 3290 NE2 GLN 204 -29.468 -4.207 13.958 1.00 0.00 N +ATOM 3291 OE1 GLN 204 -30.937 -2.629 13.328 1.00 0.00 O +ATOM 3292 H GLN 204 -33.247 -4.666 17.728 1.00 0.00 H +ATOM 3293 HA GLN 204 -31.462 -5.293 15.570 1.00 0.00 H +ATOM 3294 HB2 GLN 204 -32.462 -3.067 15.846 1.00 0.00 H +ATOM 3295 HB3 GLN 204 -31.611 -2.849 17.374 1.00 0.00 H +ATOM 3296 HG2 GLN 204 -30.490 -1.635 15.649 1.00 0.00 H +ATOM 3297 HG3 GLN 204 -29.434 -2.929 16.177 1.00 0.00 H +ATOM 3298 HE21 GLN 204 -29.370 -4.547 13.015 1.00 0.00 H +ATOM 3299 HE22 GLN 204 -28.942 -4.626 14.714 1.00 0.00 H +ATOM 3300 N PHE 205 -30.221 -5.093 18.602 1.00 0.00 N +ATOM 3301 CA PHE 205 -29.083 -5.390 19.458 1.00 0.00 C +ATOM 3302 C PHE 205 -28.650 -6.850 19.370 1.00 0.00 C +ATOM 3303 O PHE 205 -27.461 -7.138 19.261 1.00 0.00 O +ATOM 3304 CB PHE 205 -29.421 -5.034 20.904 1.00 0.00 C +ATOM 3305 CG PHE 205 -28.322 -5.334 21.877 1.00 0.00 C +ATOM 3306 CD1 PHE 205 -27.275 -4.445 22.051 1.00 0.00 C +ATOM 3307 CD2 PHE 205 -28.342 -6.495 22.630 1.00 0.00 C +ATOM 3308 CE1 PHE 205 -26.261 -4.713 22.953 1.00 0.00 C +ATOM 3309 CE2 PHE 205 -27.333 -6.767 23.534 1.00 0.00 C +ATOM 3310 CZ PHE 205 -26.291 -5.874 23.695 1.00 0.00 C +ATOM 3311 H PHE 205 -31.063 -4.752 19.045 1.00 0.00 H +ATOM 3312 HA PHE 205 -28.245 -4.766 19.143 1.00 0.00 H +ATOM 3313 HB2 PHE 205 -29.647 -3.968 20.956 1.00 0.00 H +ATOM 3314 HB3 PHE 205 -30.320 -5.573 21.206 1.00 0.00 H +ATOM 3315 HD1 PHE 205 -27.250 -3.523 21.486 1.00 0.00 H +ATOM 3316 HD2 PHE 205 -29.151 -7.201 22.508 1.00 0.00 H +ATOM 3317 HE1 PHE 205 -25.451 -4.010 23.075 1.00 0.00 H +ATOM 3318 HE2 PHE 205 -27.360 -7.675 24.120 1.00 0.00 H +ATOM 3319 HZ PHE 205 -25.503 -6.087 24.402 1.00 0.00 H +ATOM 3320 N GLN 206 -29.608 -7.771 19.421 1.00 0.00 N +ATOM 3321 CA GLN 206 -29.277 -9.193 19.374 1.00 0.00 C +ATOM 3322 C GLN 206 -28.694 -9.554 18.009 1.00 0.00 C +ATOM 3323 O GLN 206 -27.952 -10.530 17.882 1.00 0.00 O +ATOM 3324 CB GLN 206 -30.502 -10.066 19.678 1.00 0.00 C +ATOM 3325 CG GLN 206 -31.625 -9.950 18.656 1.00 0.00 C +ATOM 3326 CD GLN 206 -32.795 -10.880 18.938 1.00 0.00 C +ATOM 3327 NE2 GLN 206 -33.114 -11.735 17.970 1.00 0.00 N +ATOM 3328 OE1 GLN 206 -33.409 -10.826 20.006 1.00 0.00 O +ATOM 3329 H GLN 206 -30.573 -7.494 19.534 1.00 0.00 H +ATOM 3330 HA GLN 206 -28.521 -9.397 20.134 1.00 0.00 H +ATOM 3331 HB2 GLN 206 -30.179 -11.107 19.718 1.00 0.00 H +ATOM 3332 HB3 GLN 206 -30.887 -9.798 20.663 1.00 0.00 H +ATOM 3333 HG2 GLN 206 -32.000 -8.943 18.733 1.00 0.00 H +ATOM 3334 HG3 GLN 206 -31.253 -10.131 17.648 1.00 0.00 H +ATOM 3335 HE21 GLN 206 -33.881 -12.374 18.114 1.00 0.00 H +ATOM 3336 HE22 GLN 206 -32.589 -11.741 17.109 1.00 0.00 H +ATOM 3337 N GLU 207 -29.024 -8.758 16.994 1.00 0.00 N +ATOM 3338 CA GLU 207 -28.492 -8.971 15.652 1.00 0.00 C +ATOM 3339 C GLU 207 -27.131 -8.309 15.478 1.00 0.00 C +ATOM 3340 O GLU 207 -26.273 -8.834 14.772 1.00 0.00 O +ATOM 3341 CB GLU 207 -29.465 -8.459 14.588 1.00 0.00 C +ATOM 3342 CG GLU 207 -30.651 -9.387 14.364 1.00 0.00 C +ATOM 3343 CD GLU 207 -31.210 -9.309 12.956 1.00 0.00 C +ATOM 3344 OE1 GLU 207 -30.555 -8.700 12.082 1.00 0.00 O +ATOM 3345 OE2 GLU 207 -32.308 -9.861 12.724 1.00 0.00 O1- +ATOM 3346 H GLU 207 -29.641 -7.974 17.146 1.00 0.00 H +ATOM 3347 HA GLU 207 -28.388 -10.038 15.516 1.00 0.00 H +ATOM 3348 HB2 GLU 207 -29.818 -7.456 14.830 1.00 0.00 H +ATOM 3349 HB3 GLU 207 -28.878 -8.395 13.674 1.00 0.00 H +ATOM 3350 HG2 GLU 207 -30.334 -10.419 14.526 1.00 0.00 H +ATOM 3351 HG3 GLU 207 -31.436 -9.163 15.084 1.00 0.00 H +ATOM 3352 N ASP 208 -26.936 -7.157 16.114 1.00 0.00 N +ATOM 3353 CA ASP 208 -25.627 -6.516 16.118 1.00 0.00 C +ATOM 3354 C ASP 208 -24.589 -7.439 16.759 1.00 0.00 C +ATOM 3355 O ASP 208 -23.481 -7.607 16.245 1.00 0.00 O +ATOM 3356 CB ASP 208 -25.676 -5.177 16.857 1.00 0.00 C +ATOM 3357 CG ASP 208 -26.188 -4.045 15.984 1.00 0.00 C +ATOM 3358 OD1 ASP 208 -25.994 -4.105 14.750 1.00 0.00 O +ATOM 3359 OD2 ASP 208 -26.775 -3.089 16.534 1.00 0.00 O1- +ATOM 3360 H ASP 208 -27.674 -6.758 16.677 1.00 0.00 H +ATOM 3361 HA ASP 208 -25.310 -6.353 15.089 1.00 0.00 H +ATOM 3362 HB2 ASP 208 -26.286 -5.263 17.756 1.00 0.00 H +ATOM 3363 HB3 ASP 208 -24.663 -4.913 17.163 1.00 0.00 H +ATOM 3364 N ILE 209 -24.968 -8.046 17.877 1.00 0.00 N +ATOM 3365 CA ILE 209 -24.102 -8.977 18.589 1.00 0.00 C +ATOM 3366 C ILE 209 -23.864 -10.251 17.779 1.00 0.00 C +ATOM 3367 O ILE 209 -22.763 -10.803 17.787 1.00 0.00 O +ATOM 3368 CB ILE 209 -24.696 -9.317 19.970 1.00 0.00 C +ATOM 3369 CG1 ILE 209 -24.345 -8.205 20.959 1.00 0.00 C +ATOM 3370 CG2 ILE 209 -24.204 -10.667 20.477 1.00 0.00 C +ATOM 3371 CD1 ILE 209 -24.551 -8.584 22.383 1.00 0.00 C +ATOM 3372 H ILE 209 -25.884 -7.857 18.261 1.00 0.00 H +ATOM 3373 HA ILE 209 -23.127 -8.517 18.733 1.00 0.00 H +ATOM 3374 HB ILE 209 -25.782 -9.387 19.886 1.00 0.00 H +ATOM 3375 HG12 ILE 209 -23.297 -7.925 20.847 1.00 0.00 H +ATOM 3376 HG13 ILE 209 -24.954 -7.328 20.735 1.00 0.00 H +ATOM 3377 HG21 ILE 209 -24.706 -10.937 21.405 1.00 0.00 H +ATOM 3378 HG22 ILE 209 -24.450 -11.485 19.802 1.00 0.00 H +ATOM 3379 HG23 ILE 209 -23.133 -10.623 20.654 1.00 0.00 H +ATOM 3380 HD11 ILE 209 -24.417 -7.701 23.001 1.00 0.00 H +ATOM 3381 HD12 ILE 209 -25.561 -8.968 22.530 1.00 0.00 H +ATOM 3382 HD13 ILE 209 -23.814 -9.319 22.706 1.00 0.00 H +ATOM 3383 N LYS 210 -24.894 -10.702 17.068 1.00 0.00 N +ATOM 3384 CA LYS 210 -24.765 -11.822 16.137 1.00 0.00 C +ATOM 3385 C LYS 210 -23.663 -11.560 15.110 1.00 0.00 C +ATOM 3386 O LYS 210 -22.910 -12.467 14.760 1.00 0.00 O +ATOM 3387 CB LYS 210 -26.104 -12.085 15.435 1.00 0.00 C +ATOM 3388 CG LYS 210 -26.034 -12.139 13.909 1.00 0.00 C +ATOM 3389 CD LYS 210 -27.324 -11.622 13.270 1.00 0.00 C +ATOM 3390 CE LYS 210 -27.096 -11.164 11.832 1.00 0.00 C +ATOM 3391 NZ LYS 210 -28.335 -10.608 11.214 1.00 0.00 N1+ +ATOM 3392 H LYS 210 -25.782 -10.222 17.116 1.00 0.00 H +ATOM 3393 HA LYS 210 -24.490 -12.715 16.700 1.00 0.00 H +ATOM 3394 HB2 LYS 210 -26.515 -13.027 15.800 1.00 0.00 H +ATOM 3395 HB3 LYS 210 -26.797 -11.311 15.734 1.00 0.00 H +ATOM 3396 HG2 LYS 210 -25.313 -11.496 13.418 1.00 0.00 H +ATOM 3397 HG3 LYS 210 -25.835 -13.160 13.581 1.00 0.00 H +ATOM 3398 HD2 LYS 210 -28.088 -12.400 13.304 1.00 0.00 H +ATOM 3399 HD3 LYS 210 -27.686 -10.755 13.797 1.00 0.00 H +ATOM 3400 HE2 LYS 210 -26.320 -10.398 11.824 1.00 0.00 H +ATOM 3401 HE3 LYS 210 -26.749 -12.015 11.243 1.00 0.00 H +ATOM 3402 HZ1 LYS 210 -28.150 -10.326 10.262 1.00 0.00 H +ATOM 3403 HZ2 LYS 210 -29.061 -11.310 11.215 1.00 0.00 H +ATOM 3404 HZ3 LYS 210 -28.662 -9.805 11.736 1.00 0.00 H +ATOM 3405 N VAL 211 -23.565 -10.311 14.650 1.00 0.00 N +ATOM 3406 CA VAL 211 -22.569 -9.906 13.657 1.00 0.00 C +ATOM 3407 C VAL 211 -21.167 -9.853 14.261 1.00 0.00 C +ATOM 3408 O VAL 211 -20.201 -10.319 13.655 1.00 0.00 O +ATOM 3409 CB VAL 211 -22.911 -8.522 13.044 1.00 0.00 C +ATOM 3410 CG1 VAL 211 -21.758 -8.001 12.197 1.00 0.00 C +ATOM 3411 CG2 VAL 211 -24.186 -8.602 12.220 1.00 0.00 C +ATOM 3412 H VAL 211 -24.215 -9.611 14.982 1.00 0.00 H +ATOM 3413 HA VAL 211 -22.559 -10.644 12.853 1.00 0.00 H +ATOM 3414 HB VAL 211 -23.080 -7.816 13.849 1.00 0.00 H +ATOM 3415 HG11 VAL 211 -22.076 -7.120 11.639 1.00 0.00 H +ATOM 3416 HG12 VAL 211 -20.918 -7.705 12.827 1.00 0.00 H +ATOM 3417 HG13 VAL 211 -21.436 -8.764 11.488 1.00 0.00 H +ATOM 3418 HG21 VAL 211 -24.988 -9.063 12.782 1.00 0.00 H +ATOM 3419 HG22 VAL 211 -24.496 -7.601 11.917 1.00 0.00 H +ATOM 3420 HG23 VAL 211 -24.008 -9.205 11.329 1.00 0.00 H +ATOM 3421 N MET 212 -21.066 -9.284 15.459 1.00 0.00 N +ATOM 3422 CA MET 212 -19.789 -9.164 16.151 1.00 0.00 C +ATOM 3423 C MET 212 -19.216 -10.526 16.505 1.00 0.00 C +ATOM 3424 O MET 212 -18.000 -10.728 16.461 1.00 0.00 O +ATOM 3425 CB MET 212 -19.937 -8.316 17.418 1.00 0.00 C +ATOM 3426 CG MET 212 -19.712 -6.827 17.194 1.00 0.00 C +ATOM 3427 SD MET 212 -19.932 -5.819 18.673 1.00 0.00 S +ATOM 3428 CE MET 212 -21.714 -5.736 18.773 1.00 0.00 C +ATOM 3429 H MET 212 -21.891 -8.910 15.908 1.00 0.00 H +ATOM 3430 HA MET 212 -19.077 -8.672 15.487 1.00 0.00 H +ATOM 3431 HB2 MET 212 -20.919 -8.486 17.858 1.00 0.00 H +ATOM 3432 HB3 MET 212 -19.192 -8.640 18.147 1.00 0.00 H +ATOM 3433 HG2 MET 212 -18.701 -6.678 16.829 1.00 0.00 H +ATOM 3434 HG3 MET 212 -20.402 -6.473 16.427 1.00 0.00 H +ATOM 3435 HE1 MET 212 -22.010 -5.483 19.792 1.00 0.00 H +ATOM 3436 HE2 MET 212 -22.080 -4.969 18.091 1.00 0.00 H +ATOM 3437 HE3 MET 212 -22.149 -6.692 18.497 1.00 0.00 H +ATOM 3438 N ASN 213 -20.095 -11.460 16.851 1.00 0.00 N +ATOM 3439 CA ASN 213 -19.657 -12.794 17.242 1.00 0.00 C +ATOM 3440 C ASN 213 -19.261 -13.655 16.044 1.00 0.00 C +ATOM 3441 O ASN 213 -18.419 -14.543 16.170 1.00 0.00 O +ATOM 3442 CB ASN 213 -20.743 -13.497 18.064 1.00 0.00 C +ATOM 3443 CG ASN 213 -20.611 -13.228 19.558 1.00 0.00 C +ATOM 3444 ND2 ASN 213 -21.149 -12.100 20.005 1.00 0.00 N +ATOM 3445 OD1 ASN 213 -20.027 -14.022 20.297 1.00 0.00 O +ATOM 3446 H ASN 213 -21.084 -11.255 16.864 1.00 0.00 H +ATOM 3447 HA ASN 213 -18.771 -12.703 17.872 1.00 0.00 H +ATOM 3448 HB2 ASN 213 -21.735 -13.215 17.709 1.00 0.00 H +ATOM 3449 HB3 ASN 213 -20.654 -14.575 17.922 1.00 0.00 H +ATOM 3450 HD21 ASN 213 -21.084 -11.871 20.985 1.00 0.00 H +ATOM 3451 HD22 ASN 213 -21.636 -11.490 19.363 1.00 0.00 H +ATOM 3452 N ASP 214 -19.850 -13.391 14.882 1.00 0.00 N +ATOM 3453 CA ASP 214 -19.520 -14.179 13.699 1.00 0.00 C +ATOM 3454 C ASP 214 -18.188 -13.709 13.110 1.00 0.00 C +ATOM 3455 O ASP 214 -17.573 -14.404 12.296 1.00 0.00 O +ATOM 3456 CB ASP 214 -20.658 -14.127 12.662 1.00 0.00 C +ATOM 3457 CG ASP 214 -21.724 -15.211 12.905 1.00 0.00 C +ATOM 3458 OD1 ASP 214 -21.356 -16.367 13.206 1.00 0.00 O +ATOM 3459 OD2 ASP 214 -22.935 -14.921 12.812 1.00 0.00 O1- +ATOM 3460 H ASP 214 -20.569 -12.684 14.814 1.00 0.00 H +ATOM 3461 HA ASP 214 -19.385 -15.219 13.992 1.00 0.00 H +ATOM 3462 HB2 ASP 214 -21.115 -13.136 12.658 1.00 0.00 H +ATOM 3463 HB3 ASP 214 -20.243 -14.303 11.669 1.00 0.00 H +ATOM 3464 N LEU 215 -17.729 -12.541 13.549 1.00 0.00 N +ATOM 3465 CA LEU 215 -16.379 -12.095 13.222 1.00 0.00 C +ATOM 3466 C LEU 215 -15.366 -12.770 14.144 1.00 0.00 C +ATOM 3467 O LEU 215 -14.289 -13.182 13.708 1.00 0.00 O +ATOM 3468 CB LEU 215 -16.250 -10.582 13.341 1.00 0.00 C +ATOM 3469 CG LEU 215 -14.806 -10.148 13.091 1.00 0.00 C +ATOM 3470 CD1 LEU 215 -14.654 -9.525 11.712 1.00 0.00 C +ATOM 3471 CD2 LEU 215 -14.315 -9.227 14.184 1.00 0.00 C +ATOM 3472 H LEU 215 -18.276 -11.998 14.202 1.00 0.00 H +ATOM 3473 HA LEU 215 -16.146 -12.372 12.193 1.00 0.00 H +ATOM 3474 HB2 LEU 215 -16.927 -10.101 12.633 1.00 0.00 H +ATOM 3475 HB3 LEU 215 -16.566 -10.286 14.341 1.00 0.00 H +ATOM 3476 HG LEU 215 -14.107 -10.969 13.074 1.00 0.00 H +ATOM 3477 HD11 LEU 215 -13.598 -9.375 11.489 1.00 0.00 H +ATOM 3478 HD12 LEU 215 -15.085 -10.179 10.954 1.00 0.00 H +ATOM 3479 HD13 LEU 215 -15.167 -8.568 11.726 1.00 0.00 H +ATOM 3480 HD21 LEU 215 -13.230 -9.158 14.134 1.00 0.00 H +ATOM 3481 HD22 LEU 215 -14.741 -8.237 14.061 1.00 0.00 H +ATOM 3482 HD23 LEU 215 -14.572 -9.626 15.166 1.00 0.00 H +ATOM 3483 N VAL 216 -15.719 -12.870 15.423 1.00 0.00 N +ATOM 3484 CA VAL 216 -14.902 -13.599 16.384 1.00 0.00 C +ATOM 3485 C VAL 216 -14.749 -15.048 15.923 1.00 0.00 C +ATOM 3486 O VAL 216 -13.673 -15.633 16.049 1.00 0.00 O +ATOM 3487 CB VAL 216 -15.510 -13.553 17.802 1.00 0.00 C +ATOM 3488 CG1 VAL 216 -14.695 -14.395 18.760 1.00 0.00 C +ATOM 3489 CG2 VAL 216 -15.595 -12.120 18.298 1.00 0.00 C +ATOM 3490 H VAL 216 -16.610 -12.505 15.730 1.00 0.00 H +ATOM 3491 HA VAL 216 -13.912 -13.142 16.414 1.00 0.00 H +ATOM 3492 HB VAL 216 -16.520 -13.954 17.770 1.00 0.00 H +ATOM 3493 HG11 VAL 216 -15.040 -14.233 19.782 1.00 0.00 H +ATOM 3494 HG12 VAL 216 -14.814 -15.454 18.535 1.00 0.00 H +ATOM 3495 HG13 VAL 216 -13.644 -14.123 18.684 1.00 0.00 H +ATOM 3496 HG21 VAL 216 -16.265 -12.080 19.157 1.00 0.00 H +ATOM 3497 HG22 VAL 216 -14.615 -11.761 18.600 1.00 0.00 H +ATOM 3498 HG23 VAL 216 -15.969 -11.445 17.538 1.00 0.00 H +ATOM 3499 N ASP 217 -15.822 -15.613 15.370 1.00 0.00 N +ATOM 3500 CA ASP 217 -15.779 -16.966 14.816 1.00 0.00 C +ATOM 3501 C ASP 217 -14.715 -17.064 13.720 1.00 0.00 C +ATOM 3502 O ASP 217 -13.978 -18.044 13.657 1.00 0.00 O +ATOM 3503 CB ASP 217 -17.152 -17.384 14.268 1.00 0.00 C +ATOM 3504 CG ASP 217 -18.154 -17.731 15.371 1.00 0.00 C +ATOM 3505 OD1 ASP 217 -17.722 -17.955 16.522 1.00 0.00 O +ATOM 3506 OD2 ASP 217 -19.373 -17.791 15.084 1.00 0.00 O1- +ATOM 3507 H ASP 217 -16.690 -15.098 15.306 1.00 0.00 H +ATOM 3508 HA ASP 217 -15.488 -17.660 15.605 1.00 0.00 H +ATOM 3509 HB2 ASP 217 -17.555 -16.597 13.636 1.00 0.00 H +ATOM 3510 HB3 ASP 217 -17.023 -18.275 13.652 1.00 0.00 H +ATOM 3511 N LYS 218 -14.626 -16.040 12.874 1.00 0.00 N +ATOM 3512 CA LYS 218 -13.604 -15.992 11.824 1.00 0.00 C +ATOM 3513 C LYS 218 -12.185 -15.963 12.396 1.00 0.00 C +ATOM 3514 O LYS 218 -11.305 -16.683 11.925 1.00 0.00 O +ATOM 3515 CB LYS 218 -13.810 -14.771 10.920 1.00 0.00 C +ATOM 3516 CG LYS 218 -14.920 -14.914 9.890 1.00 0.00 C +ATOM 3517 CD LYS 218 -15.053 -13.651 9.053 1.00 0.00 C +ATOM 3518 CE LYS 218 -16.166 -13.769 8.028 1.00 0.00 C +ATOM 3519 NZ LYS 218 -16.358 -12.498 7.277 1.00 0.00 N1+ +ATOM 3520 H LYS 218 -15.265 -15.262 12.963 1.00 0.00 H +ATOM 3521 HA LYS 218 -13.688 -16.891 11.212 1.00 0.00 H +ATOM 3522 HB2 LYS 218 -13.979 -13.873 11.500 1.00 0.00 H +ATOM 3523 HB3 LYS 218 -12.884 -14.613 10.364 1.00 0.00 H +ATOM 3524 HG2 LYS 218 -14.695 -15.758 9.236 1.00 0.00 H +ATOM 3525 HG3 LYS 218 -15.863 -15.108 10.399 1.00 0.00 H +ATOM 3526 HD2 LYS 218 -15.268 -12.810 9.715 1.00 0.00 H +ATOM 3527 HD3 LYS 218 -14.111 -13.461 8.537 1.00 0.00 H +ATOM 3528 HE2 LYS 218 -15.929 -14.577 7.333 1.00 0.00 H +ATOM 3529 HE3 LYS 218 -17.092 -14.020 8.549 1.00 0.00 H +ATOM 3530 HZ1 LYS 218 -15.527 -12.293 6.741 1.00 0.00 H +ATOM 3531 HZ2 LYS 218 -17.150 -12.592 6.656 1.00 0.00 H +ATOM 3532 HZ3 LYS 218 -16.532 -11.746 7.929 1.00 0.00 H +ATOM 3533 N ILE 219 -11.969 -15.125 13.406 1.00 0.00 N +ATOM 3534 CA ILE 219 -10.645 -14.963 13.998 1.00 0.00 C +ATOM 3535 C ILE 219 -10.122 -16.271 14.595 1.00 0.00 C +ATOM 3536 O ILE 219 -8.960 -16.628 14.398 1.00 0.00 O +ATOM 3537 CB ILE 219 -10.652 -13.863 15.085 1.00 0.00 C +ATOM 3538 CG1 ILE 219 -10.943 -12.500 14.452 1.00 0.00 C +ATOM 3539 CG2 ILE 219 -9.326 -13.824 15.826 1.00 0.00 C +ATOM 3540 CD1 ILE 219 -10.852 -11.344 15.417 1.00 0.00 C +ATOM 3541 H ILE 219 -12.729 -14.557 13.754 1.00 0.00 H +ATOM 3542 HA ILE 219 -9.953 -14.661 13.209 1.00 0.00 H +ATOM 3543 HB ILE 219 -11.435 -14.084 15.812 1.00 0.00 H +ATOM 3544 HG12 ILE 219 -10.238 -12.321 13.639 1.00 0.00 H +ATOM 3545 HG13 ILE 219 -11.941 -12.503 14.027 1.00 0.00 H +ATOM 3546 HG21 ILE 219 -9.334 -13.069 16.610 1.00 0.00 H +ATOM 3547 HG22 ILE 219 -9.134 -14.765 16.338 1.00 0.00 H +ATOM 3548 HG23 ILE 219 -8.514 -13.623 15.126 1.00 0.00 H +ATOM 3549 HD11 ILE 219 -11.267 -10.457 14.939 1.00 0.00 H +ATOM 3550 HD12 ILE 219 -11.425 -11.566 16.318 1.00 0.00 H +ATOM 3551 HD13 ILE 219 -9.815 -11.127 15.673 1.00 0.00 H +ATOM 3552 N ILE 220 -10.986 -16.991 15.307 1.00 0.00 N +ATOM 3553 CA ILE 220 -10.591 -18.244 15.943 1.00 0.00 C +ATOM 3554 C ILE 220 -10.446 -19.361 14.915 1.00 0.00 C +ATOM 3555 O ILE 220 -9.560 -20.208 15.024 1.00 0.00 O +ATOM 3556 CB ILE 220 -11.604 -18.675 17.023 1.00 0.00 C +ATOM 3557 CG1 ILE 220 -11.884 -17.518 17.980 1.00 0.00 C +ATOM 3558 CG2 ILE 220 -11.090 -19.883 17.798 1.00 0.00 C +ATOM 3559 CD1 ILE 220 -12.837 -17.876 19.099 1.00 0.00 C +ATOM 3560 H ILE 220 -11.936 -16.665 15.424 1.00 0.00 H +ATOM 3561 HA ILE 220 -9.624 -18.094 16.425 1.00 0.00 H +ATOM 3562 HB ILE 220 -12.542 -18.948 16.534 1.00 0.00 H +ATOM 3563 HG12 ILE 220 -10.941 -17.212 18.437 1.00 0.00 H +ATOM 3564 HG13 ILE 220 -12.262 -16.652 17.476 1.00 0.00 H +ATOM 3565 HG21 ILE 220 -10.177 -19.625 18.336 1.00 0.00 H +ATOM 3566 HG22 ILE 220 -11.840 -20.241 18.503 1.00 0.00 H +ATOM 3567 HG23 ILE 220 -10.886 -20.716 17.128 1.00 0.00 H +ATOM 3568 HD11 ILE 220 -13.137 -16.967 19.619 1.00 0.00 H +ATOM 3569 HD12 ILE 220 -13.729 -18.353 18.693 1.00 0.00 H +ATOM 3570 HD13 ILE 220 -12.358 -18.533 19.825 1.00 0.00 H +ATOM 3571 N ALA 221 -11.322 -19.360 13.918 1.00 0.00 N +ATOM 3572 CA ALA 221 -11.271 -20.364 12.863 1.00 0.00 C +ATOM 3573 C ALA 221 -9.952 -20.287 12.103 1.00 0.00 C +ATOM 3574 O ALA 221 -9.221 -21.275 12.012 1.00 0.00 O +ATOM 3575 CB ALA 221 -12.442 -20.193 11.912 1.00 0.00 C +ATOM 3576 H ALA 221 -12.034 -18.644 13.867 1.00 0.00 H +ATOM 3577 HA ALA 221 -11.347 -21.352 13.318 1.00 0.00 H +ATOM 3578 HB1 ALA 221 -12.368 -20.926 11.108 1.00 0.00 H +ATOM 3579 HB2 ALA 221 -13.378 -20.356 12.446 1.00 0.00 H +ATOM 3580 HB3 ALA 221 -12.445 -19.192 11.480 1.00 0.00 H +ATOM 3581 N ASP 222 -9.652 -19.103 11.572 1.00 0.00 N +ATOM 3582 CA ASP 222 -8.413 -18.858 10.835 1.00 0.00 C +ATOM 3583 C ASP 222 -7.184 -19.222 11.657 1.00 0.00 C +ATOM 3584 O ASP 222 -6.144 -19.590 11.110 1.00 0.00 O +ATOM 3585 CB ASP 222 -8.328 -17.391 10.409 1.00 0.00 C +ATOM 3586 CG ASP 222 -9.370 -17.022 9.368 1.00 0.00 C +ATOM 3587 OD1 ASP 222 -10.083 -17.927 8.881 1.00 0.00 O +ATOM 3588 OD2 ASP 222 -9.482 -15.821 9.044 1.00 0.00 O1- +ATOM 3589 H ASP 222 -10.308 -18.338 11.655 1.00 0.00 H +ATOM 3590 HA ASP 222 -8.408 -19.482 9.940 1.00 0.00 H +ATOM 3591 HB2 ASP 222 -8.446 -16.749 11.284 1.00 0.00 H +ATOM 3592 HB3 ASP 222 -7.343 -17.204 9.979 1.00 0.00 H +ATOM 3593 N ARG 223 -7.316 -19.118 12.974 1.00 0.00 N +ATOM 3594 CA ARG 223 -6.225 -19.413 13.886 1.00 0.00 C +ATOM 3595 C ARG 223 -5.929 -20.907 13.980 1.00 0.00 C +ATOM 3596 O ARG 223 -4.769 -21.314 14.011 1.00 0.00 O +ATOM 3597 CB ARG 223 -6.543 -18.860 15.271 1.00 0.00 C +ATOM 3598 CG ARG 223 -5.340 -18.784 16.169 1.00 0.00 C +ATOM 3599 CD ARG 223 -4.189 -18.142 15.427 1.00 0.00 C +ATOM 3600 NE ARG 223 -3.197 -17.613 16.347 1.00 0.00 N +ATOM 3601 CZ ARG 223 -2.895 -16.326 16.438 1.00 0.00 C +ATOM 3602 NH1 ARG 223 -3.508 -15.447 15.659 1.00 0.00 N1+ +ATOM 3603 NH2 ARG 223 -1.982 -15.919 17.304 1.00 0.00 N +ATOM 3604 H ARG 223 -8.193 -18.792 13.358 1.00 0.00 H +ATOM 3605 HA ARG 223 -5.353 -18.926 13.454 1.00 0.00 H +ATOM 3606 HB2 ARG 223 -6.920 -17.846 15.161 1.00 0.00 H +ATOM 3607 HB3 ARG 223 -7.307 -19.459 15.763 1.00 0.00 H +ATOM 3608 HG2 ARG 223 -5.595 -18.204 17.054 1.00 0.00 H +ATOM 3609 HG3 ARG 223 -5.047 -19.785 16.489 1.00 0.00 H +ATOM 3610 HD2 ARG 223 -3.697 -18.896 14.810 1.00 0.00 H +ATOM 3611 HD3 ARG 223 -4.577 -17.372 14.762 1.00 0.00 H +ATOM 3612 HE ARG 223 -2.699 -18.268 16.930 1.00 0.00 H +ATOM 3613 HH11 ARG 223 -3.275 -14.467 15.733 1.00 0.00 H +ATOM 3614 HH12 ARG 223 -4.214 -15.742 15.003 1.00 0.00 H +ATOM 3615 HH21 ARG 223 -1.544 -16.564 17.943 1.00 0.00 H +ATOM 3616 HH22 ARG 223 -1.755 -14.936 17.364 1.00 0.00 H +ATOM 3617 N LYS 224 -6.979 -21.722 14.026 1.00 0.00 N +ATOM 3618 CA LYS 224 -6.818 -23.172 14.103 1.00 0.00 C +ATOM 3619 C LYS 224 -6.572 -23.777 12.721 1.00 0.00 C +ATOM 3620 O LYS 224 -6.516 -24.996 12.562 1.00 0.00 O +ATOM 3621 CB LYS 224 -8.042 -23.810 14.766 1.00 0.00 C +ATOM 3622 CG LYS 224 -8.192 -23.421 16.232 1.00 0.00 C +ATOM 3623 CD LYS 224 -9.441 -24.006 16.877 1.00 0.00 C +ATOM 3624 CE LYS 224 -9.523 -23.604 18.348 1.00 0.00 C +ATOM 3625 NZ LYS 224 -10.751 -24.114 19.012 1.00 0.00 N1+ +ATOM 3626 H LYS 224 -7.915 -21.343 13.972 1.00 0.00 H +ATOM 3627 HA LYS 224 -5.945 -23.404 14.715 1.00 0.00 H +ATOM 3628 HB2 LYS 224 -8.938 -23.513 14.218 1.00 0.00 H +ATOM 3629 HB3 LYS 224 -7.954 -24.896 14.714 1.00 0.00 H +ATOM 3630 HG2 LYS 224 -7.314 -23.769 16.778 1.00 0.00 H +ATOM 3631 HG3 LYS 224 -8.239 -22.335 16.318 1.00 0.00 H +ATOM 3632 HD2 LYS 224 -10.322 -23.634 16.352 1.00 0.00 H +ATOM 3633 HD3 LYS 224 -9.413 -25.094 16.801 1.00 0.00 H +ATOM 3634 HE2 LYS 224 -8.648 -23.999 18.866 1.00 0.00 H +ATOM 3635 HE3 LYS 224 -9.504 -22.515 18.419 1.00 0.00 H +ATOM 3636 HZ1 LYS 224 -11.568 -23.681 18.603 1.00 0.00 H +ATOM 3637 HZ2 LYS 224 -10.814 -25.116 18.896 1.00 0.00 H +ATOM 3638 HZ3 LYS 224 -10.724 -23.901 20.001 1.00 0.00 H +ATOM 3639 N ALA 225 -6.430 -22.909 11.724 1.00 0.00 N +ATOM 3640 CA ALA 225 -5.950 -23.311 10.408 1.00 0.00 C +ATOM 3641 C ALA 225 -4.438 -23.135 10.376 1.00 0.00 C +ATOM 3642 O ALA 225 -3.797 -23.314 9.340 1.00 0.00 O +ATOM 3643 CB ALA 225 -6.616 -22.493 9.309 1.00 0.00 C +ATOM 3644 H ALA 225 -6.543 -21.920 11.897 1.00 0.00 H +ATOM 3645 HA ALA 225 -6.180 -24.362 10.233 1.00 0.00 H +ATOM 3646 HB1 ALA 225 -6.325 -22.883 8.333 1.00 0.00 H +ATOM 3647 HB2 ALA 225 -7.700 -22.559 9.405 1.00 0.00 H +ATOM 3648 HB3 ALA 225 -6.313 -21.449 9.373 1.00 0.00 H +ATOM 3649 N SER 226 -3.896 -22.755 11.531 1.00 0.00 N +ATOM 3650 CA SER 226 -2.462 -22.615 11.764 1.00 0.00 C +ATOM 3651 C SER 226 -1.816 -21.473 10.980 1.00 0.00 C +ATOM 3652 O SER 226 -2.373 -20.950 10.014 1.00 0.00 O +ATOM 3653 CB SER 226 -1.739 -23.930 11.450 1.00 0.00 C +ATOM 3654 OG SER 226 -0.358 -23.835 11.744 1.00 0.00 O +ATOM 3655 H SER 226 -4.499 -22.569 12.317 1.00 0.00 H +ATOM 3656 HA SER 226 -2.327 -22.410 12.826 1.00 0.00 H +ATOM 3657 HB2 SER 226 -2.175 -24.731 12.047 1.00 0.00 H +ATOM 3658 HB3 SER 226 -1.836 -24.184 10.396 1.00 0.00 H +ATOM 3659 HG SER 226 0.046 -24.690 11.579 1.00 0.00 H +ATOM 3660 N GLY 227 -0.631 -21.092 11.444 1.00 0.00 N +ATOM 3661 CA GLY 227 0.219 -20.103 10.806 1.00 0.00 C +ATOM 3662 C GLY 227 1.541 -20.222 11.536 1.00 0.00 C +ATOM 3663 O GLY 227 2.005 -19.271 12.170 1.00 0.00 O +ATOM 3664 H GLY 227 -0.252 -21.574 12.247 1.00 0.00 H +ATOM 3665 HA2 GLY 227 0.348 -20.337 9.749 1.00 0.00 H +ATOM 3666 HA3 GLY 227 -0.199 -19.104 10.932 1.00 0.00 H +ATOM 3667 N GLU 228 2.146 -21.406 11.412 1.00 0.00 N +ATOM 3668 CA GLU 228 3.166 -21.921 12.339 1.00 0.00 C +ATOM 3669 C GLU 228 2.855 -21.497 13.775 1.00 0.00 C +ATOM 3670 O GLU 228 1.707 -21.587 14.223 1.00 0.00 O +ATOM 3671 CB GLU 228 4.592 -21.495 11.931 1.00 0.00 C +ATOM 3672 CG GLU 228 4.743 -20.206 11.132 1.00 0.00 C +ATOM 3673 CD GLU 228 6.094 -20.096 10.448 1.00 0.00 C +ATOM 3674 OE1 GLU 228 6.131 -20.143 9.199 1.00 0.00 O +ATOM 3675 OE2 GLU 228 7.114 -19.969 11.158 1.00 0.00 O1- +ATOM 3676 H GLU 228 1.720 -22.085 10.799 1.00 0.00 H +ATOM 3677 HA GLU 228 3.130 -23.010 12.319 1.00 0.00 H +ATOM 3678 HB2 GLU 228 5.350 -21.567 12.709 1.00 0.00 H +ATOM 3679 HB3 GLU 228 4.903 -22.267 11.226 1.00 0.00 H +ATOM 3680 HG2 GLU 228 3.989 -20.142 10.349 1.00 0.00 H +ATOM 3681 HG3 GLU 228 4.618 -19.356 11.804 1.00 0.00 H +ATOM 3682 N GLN 229 3.870 -21.051 14.502 1.00 0.00 N +ATOM 3683 CA GLN 229 3.649 -20.616 15.870 1.00 0.00 C +ATOM 3684 C GLN 229 3.395 -19.116 15.910 1.00 0.00 C +ATOM 3685 O GLN 229 3.738 -18.391 14.974 1.00 0.00 O +ATOM 3686 CB GLN 229 4.838 -20.970 16.764 1.00 0.00 C +ATOM 3687 CG GLN 229 6.056 -20.083 16.565 1.00 0.00 C +ATOM 3688 CD GLN 229 7.039 -20.191 17.716 1.00 0.00 C +ATOM 3689 NE2 GLN 229 7.394 -21.419 18.079 1.00 0.00 N +ATOM 3690 OE1 GLN 229 7.470 -19.183 18.274 1.00 0.00 O +ATOM 3691 H GLN 229 4.788 -20.937 14.099 1.00 0.00 H +ATOM 3692 HA GLN 229 2.780 -21.128 16.286 1.00 0.00 H +ATOM 3693 HB2 GLN 229 4.509 -20.864 17.799 1.00 0.00 H +ATOM 3694 HB3 GLN 229 5.110 -22.015 16.608 1.00 0.00 H +ATOM 3695 HG2 GLN 229 6.555 -20.371 15.639 1.00 0.00 H +ATOM 3696 HG3 GLN 229 5.788 -19.031 16.492 1.00 0.00 H +ATOM 3697 HE21 GLN 229 8.046 -21.534 18.840 1.00 0.00 H +ATOM 3698 HE22 GLN 229 7.021 -22.219 17.592 1.00 0.00 H +ATOM 3699 N SER 230 2.779 -18.667 16.999 1.00 0.00 N +ATOM 3700 CA SER 230 2.587 -17.247 17.263 1.00 0.00 C +ATOM 3701 C SER 230 2.635 -17.032 18.770 1.00 0.00 C +ATOM 3702 O SER 230 2.368 -17.958 19.532 1.00 0.00 O +ATOM 3703 CB SER 230 1.255 -16.746 16.691 1.00 0.00 C +ATOM 3704 OG SER 230 1.067 -17.161 15.346 1.00 0.00 O +ATOM 3705 H SER 230 2.514 -19.318 17.724 1.00 0.00 H +ATOM 3706 HA SER 230 3.399 -16.678 16.807 1.00 0.00 H +ATOM 3707 HB2 SER 230 0.439 -17.155 17.284 1.00 0.00 H +ATOM 3708 HB3 SER 230 1.222 -15.657 16.746 1.00 0.00 H +ATOM 3709 HG SER 230 1.873 -16.992 14.851 1.00 0.00 H +ATOM 3710 N ASP 231 2.998 -15.828 19.203 1.00 0.00 N +ATOM 3711 CA ASP 231 2.877 -15.465 20.614 1.00 0.00 C +ATOM 3712 C ASP 231 2.300 -14.058 20.716 1.00 0.00 C +ATOM 3713 O ASP 231 2.926 -13.154 21.270 1.00 0.00 O +ATOM 3714 CB ASP 231 4.228 -15.557 21.348 1.00 0.00 C +ATOM 3715 CG ASP 231 4.076 -15.558 22.880 1.00 0.00 C +ATOM 3716 OD1 ASP 231 3.677 -16.591 23.459 1.00 0.00 O +ATOM 3717 OD2 ASP 231 4.346 -14.526 23.531 1.00 0.00 O1- +ATOM 3718 H ASP 231 3.256 -15.108 18.544 1.00 0.00 H +ATOM 3719 HA ASP 231 2.181 -16.139 21.113 1.00 0.00 H +ATOM 3720 HB2 ASP 231 4.706 -16.497 21.069 1.00 0.00 H +ATOM 3721 HB3 ASP 231 4.896 -14.754 21.031 1.00 0.00 H +ATOM 3722 N ASP 232 1.107 -13.873 20.159 1.00 0.00 N +ATOM 3723 CA ASP 232 0.387 -12.616 20.322 1.00 0.00 C +ATOM 3724 C ASP 232 -0.675 -12.754 21.406 1.00 0.00 C +ATOM 3725 O ASP 232 -0.687 -13.730 22.156 1.00 0.00 O +ATOM 3726 CB ASP 232 -0.248 -12.164 19.002 1.00 0.00 C +ATOM 3727 CG ASP 232 -1.058 -13.258 18.334 1.00 0.00 C +ATOM 3728 OD1 ASP 232 -1.442 -14.225 19.022 1.00 0.00 O +ATOM 3729 OD2 ASP 232 -1.313 -13.154 17.114 1.00 0.00 O1- +ATOM 3730 H ASP 232 0.625 -14.641 19.715 1.00 0.00 H +ATOM 3731 HA ASP 232 1.064 -11.819 20.630 1.00 0.00 H +ATOM 3732 HB2 ASP 232 -0.875 -11.288 19.138 1.00 0.00 H +ATOM 3733 HB3 ASP 232 0.558 -11.878 18.324 1.00 0.00 H +ATOM 3734 N LEU 233 -1.566 -11.774 21.471 1.00 0.00 N +ATOM 3735 CA LEU 233 -2.606 -11.732 22.491 1.00 0.00 C +ATOM 3736 C LEU 233 -3.541 -12.947 22.432 1.00 0.00 C +ATOM 3737 O LEU 233 -3.976 -13.448 23.464 1.00 0.00 O +ATOM 3738 CB LEU 233 -3.405 -10.436 22.349 1.00 0.00 C +ATOM 3739 CG LEU 233 -4.401 -10.069 23.444 1.00 0.00 C +ATOM 3740 CD1 LEU 233 -3.732 -10.115 24.803 1.00 0.00 C +ATOM 3741 CD2 LEU 233 -4.974 -8.687 23.183 1.00 0.00 C +ATOM 3742 H LEU 233 -1.512 -11.006 20.817 1.00 0.00 H +ATOM 3743 HA LEU 233 -2.102 -11.739 23.454 1.00 0.00 H +ATOM 3744 HB2 LEU 233 -2.684 -9.619 22.270 1.00 0.00 H +ATOM 3745 HB3 LEU 233 -3.962 -10.463 21.420 1.00 0.00 H +ATOM 3746 HG LEU 233 -5.214 -10.793 23.435 1.00 0.00 H +ATOM 3747 HD11 LEU 233 -4.444 -9.808 25.570 1.00 0.00 H +ATOM 3748 HD12 LEU 233 -3.404 -11.125 25.045 1.00 0.00 H +ATOM 3749 HD13 LEU 233 -2.885 -9.431 24.821 1.00 0.00 H +ATOM 3750 HD21 LEU 233 -4.184 -7.935 23.177 1.00 0.00 H +ATOM 3751 HD22 LEU 233 -5.498 -8.674 22.226 1.00 0.00 H +ATOM 3752 HD23 LEU 233 -5.678 -8.459 23.974 1.00 0.00 H +ATOM 3753 N LEU 234 -3.829 -13.424 21.224 1.00 0.00 N +ATOM 3754 CA LEU 234 -4.736 -14.555 21.025 1.00 0.00 C +ATOM 3755 C LEU 234 -4.108 -15.893 21.412 1.00 0.00 C +ATOM 3756 O LEU 234 -4.797 -16.793 21.889 1.00 0.00 O +ATOM 3757 CB LEU 234 -5.203 -14.607 19.567 1.00 0.00 C +ATOM 3758 CG LEU 234 -6.116 -15.759 19.133 1.00 0.00 C +ATOM 3759 CD1 LEU 234 -7.392 -15.808 19.962 1.00 0.00 C +ATOM 3760 CD2 LEU 234 -6.446 -15.640 17.656 1.00 0.00 C +ATOM 3761 H LEU 234 -3.441 -12.974 20.405 1.00 0.00 H +ATOM 3762 HA LEU 234 -5.614 -14.391 21.648 1.00 0.00 H +ATOM 3763 HB2 LEU 234 -5.660 -13.654 19.344 1.00 0.00 H +ATOM 3764 HB3 LEU 234 -4.308 -14.659 18.944 1.00 0.00 H +ATOM 3765 HG LEU 234 -5.586 -16.701 19.270 1.00 0.00 H +ATOM 3766 HD11 LEU 234 -8.029 -16.620 19.612 1.00 0.00 H +ATOM 3767 HD12 LEU 234 -7.162 -15.988 21.011 1.00 0.00 H +ATOM 3768 HD13 LEU 234 -7.937 -14.868 19.876 1.00 0.00 H +ATOM 3769 HD21 LEU 234 -7.141 -16.427 17.363 1.00 0.00 H +ATOM 3770 HD22 LEU 234 -6.899 -14.674 17.441 1.00 0.00 H +ATOM 3771 HD23 LEU 234 -5.544 -15.739 17.070 1.00 0.00 H +ATOM 3772 N THR 235 -2.804 -16.028 21.200 1.00 0.00 N +ATOM 3773 CA THR 235 -2.108 -17.257 21.569 1.00 0.00 C +ATOM 3774 C THR 235 -2.134 -17.465 23.071 1.00 0.00 C +ATOM 3775 O THR 235 -2.526 -18.526 23.554 1.00 0.00 O +ATOM 3776 CB THR 235 -0.648 -17.257 21.119 1.00 0.00 C +ATOM 3777 CG2 THR 235 0.037 -18.523 21.608 1.00 0.00 C +ATOM 3778 OG1 THR 235 -0.584 -17.197 19.689 1.00 0.00 O +ATOM 3779 H THR 235 -2.275 -15.276 20.776 1.00 0.00 H +ATOM 3780 HA THR 235 -2.613 -18.100 21.094 1.00 0.00 H +ATOM 3781 HB THR 235 -0.135 -16.389 21.536 1.00 0.00 H +ATOM 3782 HG1 THR 235 0.345 -17.248 19.446 1.00 0.00 H +ATOM 3783 HG21 THR 235 -0.022 -18.648 22.687 1.00 0.00 H +ATOM 3784 HG22 THR 235 -0.387 -19.397 21.114 1.00 0.00 H +ATOM 3785 HG23 THR 235 1.098 -18.478 21.408 1.00 0.00 H +ATOM 3786 N HIP 236 -1.703 -16.442 23.802 1.00 0.00 N +ATOM 3787 CA HIP 236 -1.733 -16.475 25.256 1.00 0.00 C +ATOM 3788 C HIP 236 -3.169 -16.711 25.750 1.00 0.00 C +ATOM 3789 O HIP 236 -3.368 -17.320 26.800 1.00 0.00 O +ATOM 3790 CB HIP 236 -1.143 -15.178 25.841 1.00 0.00 C +ATOM 3791 CG HIP 236 0.348 -15.205 26.023 1.00 0.00 C +ATOM 3792 CD2 HIP 236 1.244 -15.002 24.991 1.00 0.00 C +ATOM 3793 ND1 HIP 236 1.105 -15.402 27.132 1.00 0.00 N1+ +ATOM 3794 CE1 HIP 236 2.422 -15.322 26.749 1.00 0.00 C +ATOM 3795 NE2 HIP 236 2.476 -15.074 25.455 1.00 0.00 N +ATOM 3796 H HIP 236 -1.388 -15.597 23.344 1.00 0.00 H +ATOM 3797 HA HIP 236 -1.128 -17.315 25.601 1.00 0.00 H +ATOM 3798 HB2 HIP 236 -1.422 -14.326 25.218 1.00 0.00 H +ATOM 3799 HB3 HIP 236 -1.582 -15.011 26.826 1.00 0.00 H +ATOM 3800 HD1 HIP 236 0.758 -15.573 28.066 1.00 0.00 H +ATOM 3801 HD2 HIP 236 0.982 -14.821 23.956 1.00 0.00 H +ATOM 3802 HE1 HIP 236 3.279 -15.458 27.391 1.00 0.00 H +ATOM 3803 HE2 HIP 236 3.319 -15.014 24.895 1.00 0.00 H +ATOM 3804 N MET 237 -4.160 -16.257 24.977 1.00 0.00 N +ATOM 3805 CA MET 237 -5.578 -16.479 25.302 1.00 0.00 C +ATOM 3806 C MET 237 -5.989 -17.945 25.219 1.00 0.00 C +ATOM 3807 O MET 237 -6.811 -18.413 26.003 1.00 0.00 O +ATOM 3808 CB MET 237 -6.495 -15.678 24.369 1.00 0.00 C +ATOM 3809 CG MET 237 -6.727 -14.224 24.744 1.00 0.00 C +ATOM 3810 SD MET 237 -7.943 -13.430 23.666 1.00 0.00 S +ATOM 3811 CE MET 237 -7.790 -11.726 24.184 1.00 0.00 C +ATOM 3812 H MET 237 -3.943 -15.747 24.132 1.00 0.00 H +ATOM 3813 HA MET 237 -5.757 -16.146 26.326 1.00 0.00 H +ATOM 3814 HB2 MET 237 -6.152 -15.701 23.353 1.00 0.00 H +ATOM 3815 HB3 MET 237 -7.479 -16.151 24.377 1.00 0.00 H +ATOM 3816 HG2 MET 237 -7.129 -14.198 25.756 1.00 0.00 H +ATOM 3817 HG3 MET 237 -5.805 -13.663 24.755 1.00 0.00 H +ATOM 3818 HE1 MET 237 -8.763 -11.383 24.520 1.00 0.00 H +ATOM 3819 HE2 MET 237 -7.063 -11.633 24.991 1.00 0.00 H +ATOM 3820 HE3 MET 237 -7.478 -11.118 23.335 1.00 0.00 H +ATOM 3821 N LEU 238 -5.431 -18.657 24.247 1.00 0.00 N +ATOM 3822 CA LEU 238 -5.842 -20.028 23.966 1.00 0.00 C +ATOM 3823 C LEU 238 -5.044 -21.072 24.748 1.00 0.00 C +ATOM 3824 O LEU 238 -5.560 -22.149 25.056 1.00 0.00 O +ATOM 3825 CB LEU 238 -5.714 -20.314 22.466 1.00 0.00 C +ATOM 3826 CG LEU 238 -6.653 -19.569 21.515 1.00 0.00 C +ATOM 3827 CD1 LEU 238 -6.115 -19.600 20.094 1.00 0.00 C +ATOM 3828 CD2 LEU 238 -8.045 -20.173 21.568 1.00 0.00 C +ATOM 3829 H LEU 238 -4.774 -18.216 23.619 1.00 0.00 H +ATOM 3830 HA LEU 238 -6.890 -20.152 24.241 1.00 0.00 H +ATOM 3831 HB2 LEU 238 -4.690 -20.070 22.184 1.00 0.00 H +ATOM 3832 HB3 LEU 238 -5.838 -21.386 22.300 1.00 0.00 H +ATOM 3833 HG LEU 238 -6.727 -18.527 21.822 1.00 0.00 H +ATOM 3834 HD11 LEU 238 -6.795 -19.063 19.431 1.00 0.00 H +ATOM 3835 HD12 LEU 238 -5.140 -19.112 20.054 1.00 0.00 H +ATOM 3836 HD13 LEU 238 -6.017 -20.630 19.749 1.00 0.00 H +ATOM 3837 HD21 LEU 238 -8.709 -19.624 20.901 1.00 0.00 H +ATOM 3838 HD22 LEU 238 -8.016 -21.220 21.265 1.00 0.00 H +ATOM 3839 HD23 LEU 238 -8.447 -20.104 22.579 1.00 0.00 H +ATOM 3840 N ASN 239 -3.791 -20.753 25.068 1.00 0.00 N +ATOM 3841 CA ASN 239 -2.871 -21.740 25.628 1.00 0.00 C +ATOM 3842 C ASN 239 -2.342 -21.398 27.017 1.00 0.00 C +ATOM 3843 O ASN 239 -1.794 -22.258 27.706 1.00 0.00 O +ATOM 3844 CB ASN 239 -1.688 -21.940 24.682 1.00 0.00 C +ATOM 3845 CG ASN 239 -2.122 -22.219 23.259 1.00 0.00 C +ATOM 3846 ND2 ASN 239 -2.210 -21.168 22.453 1.00 0.00 N +ATOM 3847 OD1 ASN 239 -2.374 -23.365 22.886 1.00 0.00 O +ATOM 3848 H ASN 239 -3.426 -19.852 24.794 1.00 0.00 H +ATOM 3849 HA ASN 239 -3.374 -22.703 25.713 1.00 0.00 H +ATOM 3850 HB2 ASN 239 -1.061 -21.047 24.697 1.00 0.00 H +ATOM 3851 HB3 ASN 239 -1.084 -22.777 25.033 1.00 0.00 H +ATOM 3852 HD21 ASN 239 -2.492 -21.304 21.494 1.00 0.00 H +ATOM 3853 HD22 ASN 239 -2.010 -20.244 22.807 1.00 0.00 H +ATOM 3854 N GLY 240 -2.491 -20.143 27.424 1.00 0.00 N +ATOM 3855 CA GLY 240 -2.018 -19.718 28.729 1.00 0.00 C +ATOM 3856 C GLY 240 -2.869 -20.240 29.873 1.00 0.00 C +ATOM 3857 O GLY 240 -4.073 -20.451 29.719 1.00 0.00 O +ATOM 3858 H GLY 240 -2.967 -19.471 26.839 1.00 0.00 H +ATOM 3859 HA2 GLY 240 -0.988 -20.053 28.862 1.00 0.00 H +ATOM 3860 HA3 GLY 240 -2.018 -18.629 28.770 1.00 0.00 H +ATOM 3861 N LYS 241 -2.239 -20.454 31.025 1.00 0.00 N +ATOM 3862 CA LYS 241 -2.954 -20.879 32.226 1.00 0.00 C +ATOM 3863 C LYS 241 -2.641 -19.949 33.396 1.00 0.00 C +ATOM 3864 O LYS 241 -1.527 -19.445 33.517 1.00 0.00 O +ATOM 3865 CB LYS 241 -2.602 -22.324 32.591 1.00 0.00 C +ATOM 3866 CG LYS 241 -2.760 -23.312 31.447 1.00 0.00 C +ATOM 3867 CD LYS 241 -2.783 -24.749 31.945 1.00 0.00 C +ATOM 3868 CE LYS 241 -3.098 -25.718 30.814 1.00 0.00 C +ATOM 3869 NZ LYS 241 -3.369 -27.095 31.317 1.00 0.00 N1+ +ATOM 3870 H LYS 241 -1.249 -20.269 31.102 1.00 0.00 H +ATOM 3871 HA LYS 241 -4.028 -20.833 32.054 1.00 0.00 H +ATOM 3872 HB2 LYS 241 -1.571 -22.367 32.947 1.00 0.00 H +ATOM 3873 HB3 LYS 241 -3.254 -22.621 33.414 1.00 0.00 H +ATOM 3874 HG2 LYS 241 -3.704 -23.109 30.942 1.00 0.00 H +ATOM 3875 HG3 LYS 241 -1.946 -23.187 30.732 1.00 0.00 H +ATOM 3876 HD2 LYS 241 -1.823 -25.003 32.397 1.00 0.00 H +ATOM 3877 HD3 LYS 241 -3.567 -24.841 32.692 1.00 0.00 H +ATOM 3878 HE2 LYS 241 -3.988 -25.357 30.295 1.00 0.00 H +ATOM 3879 HE3 LYS 241 -2.268 -25.735 30.106 1.00 0.00 H +ATOM 3880 HZ1 LYS 241 -3.733 -27.671 30.570 1.00 0.00 H +ATOM 3881 HZ2 LYS 241 -2.514 -27.505 31.668 1.00 0.00 H +ATOM 3882 HZ3 LYS 241 -4.046 -27.050 32.068 1.00 0.00 H +ATOM 3883 N ASP 242 -3.635 -19.718 34.246 1.00 0.00 N +ATOM 3884 CA ASP 242 -3.457 -18.876 35.422 1.00 0.00 C +ATOM 3885 C ASP 242 -2.582 -19.590 36.446 1.00 0.00 C +ATOM 3886 O ASP 242 -2.951 -20.650 36.942 1.00 0.00 O +ATOM 3887 CB ASP 242 -4.817 -18.513 36.031 1.00 0.00 C +ATOM 3888 CG ASP 242 -4.694 -17.689 37.305 1.00 0.00 C +ATOM 3889 OD1 ASP 242 -3.699 -16.947 37.450 1.00 0.00 O +ATOM 3890 OD2 ASP 242 -5.603 -17.777 38.160 1.00 0.00 O1- +ATOM 3891 H ASP 242 -4.533 -20.147 34.101 1.00 0.00 H +ATOM 3892 HA ASP 242 -3.024 -17.936 35.091 1.00 0.00 H +ATOM 3893 HB2 ASP 242 -5.378 -17.934 35.297 1.00 0.00 H +ATOM 3894 HB3 ASP 242 -5.369 -19.427 36.237 1.00 0.00 H +ATOM 3895 N PRO 243 -1.410 -19.014 36.754 1.00 0.00 N +ATOM 3896 CA PRO 243 -0.482 -19.604 37.726 1.00 0.00 C +ATOM 3897 C PRO 243 -1.137 -19.896 39.081 1.00 0.00 C +ATOM 3898 O PRO 243 -0.815 -20.905 39.713 1.00 0.00 O +ATOM 3899 CB PRO 243 0.604 -18.531 37.862 1.00 0.00 C +ATOM 3900 CG PRO 243 0.583 -17.816 36.552 1.00 0.00 C +ATOM 3901 CD PRO 243 -0.863 -17.789 36.143 1.00 0.00 C +ATOM 3902 HA PRO 243 -0.055 -20.516 37.308 1.00 0.00 H +ATOM 3903 HB2 PRO 243 0.344 -17.826 38.654 1.00 0.00 H +ATOM 3904 HB3 PRO 243 1.580 -18.975 38.061 1.00 0.00 H +ATOM 3905 HG2 PRO 243 0.992 -16.809 36.638 1.00 0.00 H +ATOM 3906 HG3 PRO 243 1.153 -18.389 35.819 1.00 0.00 H +ATOM 3907 HD2 PRO 243 -1.346 -16.916 36.580 1.00 0.00 H +ATOM 3908 HD3 PRO 243 -0.936 -17.761 35.060 1.00 0.00 H +ATOM 3909 N GLU 244 -2.056 -19.034 39.505 1.00 0.00 N +ATOM 3910 CA GLU 244 -2.708 -19.183 40.803 1.00 0.00 C +ATOM 3911 C GLU 244 -3.626 -20.402 40.860 1.00 0.00 C +ATOM 3912 O GLU 244 -3.795 -21.006 41.918 1.00 0.00 O +ATOM 3913 CB GLU 244 -3.508 -17.924 41.148 1.00 0.00 C +ATOM 3914 CG GLU 244 -2.673 -16.654 41.212 1.00 0.00 C +ATOM 3915 CD GLU 244 -3.440 -15.477 41.788 1.00 0.00 C +ATOM 3916 OE1 GLU 244 -4.536 -15.695 42.350 1.00 0.00 O +ATOM 3917 OE2 GLU 244 -2.943 -14.334 41.687 1.00 0.00 O1- +ATOM 3918 H GLU 244 -2.305 -18.237 38.934 1.00 0.00 H +ATOM 3919 HA GLU 244 -1.936 -19.312 41.563 1.00 0.00 H +ATOM 3920 HB2 GLU 244 -4.306 -17.784 40.421 1.00 0.00 H +ATOM 3921 HB3 GLU 244 -3.958 -18.097 42.126 1.00 0.00 H +ATOM 3922 HG2 GLU 244 -1.801 -16.836 41.842 1.00 0.00 H +ATOM 3923 HG3 GLU 244 -2.326 -16.398 40.210 1.00 0.00 H +ATOM 3924 N THR 245 -4.215 -20.761 39.724 1.00 0.00 N +ATOM 3925 CA THR 245 -5.199 -21.838 39.687 1.00 0.00 C +ATOM 3926 C THR 245 -4.833 -22.947 38.701 1.00 0.00 C +ATOM 3927 O THR 245 -5.451 -24.013 38.703 1.00 0.00 O +ATOM 3928 CB THR 245 -6.601 -21.299 39.325 1.00 0.00 C +ATOM 3929 CG2 THR 245 -6.986 -20.145 40.244 1.00 0.00 C +ATOM 3930 OG1 THR 245 -6.611 -20.849 37.963 1.00 0.00 O +ATOM 3931 H THR 245 -4.032 -20.244 38.876 1.00 0.00 H +ATOM 3932 HA THR 245 -5.280 -22.309 40.666 1.00 0.00 H +ATOM 3933 HB THR 245 -7.330 -22.102 39.436 1.00 0.00 H +ATOM 3934 HG1 THR 245 -6.150 -20.005 37.932 1.00 0.00 H +ATOM 3935 HG21 THR 245 -8.009 -19.838 40.023 1.00 0.00 H +ATOM 3936 HG22 THR 245 -6.939 -20.474 41.283 1.00 0.00 H +ATOM 3937 HG23 THR 245 -6.330 -19.287 40.112 1.00 0.00 H +ATOM 3938 N GLY 246 -3.836 -22.695 37.856 1.00 0.00 N +ATOM 3939 CA GLY 246 -3.404 -23.674 36.873 1.00 0.00 C +ATOM 3940 C GLY 246 -4.440 -23.921 35.792 1.00 0.00 C +ATOM 3941 O GLY 246 -4.365 -24.906 35.054 1.00 0.00 O +ATOM 3942 H GLY 246 -3.255 -21.896 38.035 1.00 0.00 H +ATOM 3943 HA2 GLY 246 -2.493 -23.306 36.401 1.00 0.00 H +ATOM 3944 HA3 GLY 246 -3.182 -24.615 37.376 1.00 0.00 H +ATOM 3945 N GLU 247 -5.410 -23.018 35.696 1.00 0.00 N +ATOM 3946 CA GLU 247 -6.517 -23.177 34.760 1.00 0.00 C +ATOM 3947 C GLU 247 -6.406 -22.220 33.578 1.00 0.00 C +ATOM 3948 O GLU 247 -6.002 -21.067 33.742 1.00 0.00 O +ATOM 3949 CB GLU 247 -7.853 -22.957 35.475 1.00 0.00 C +ATOM 3950 CG GLU 247 -8.090 -23.869 36.666 1.00 0.00 C +ATOM 3951 CD GLU 247 -9.297 -23.449 37.478 1.00 0.00 C +ATOM 3952 OE1 GLU 247 -10.032 -22.550 37.020 1.00 0.00 O +ATOM 3953 OE2 GLU 247 -9.504 -24.006 38.577 1.00 0.00 O1- +ATOM 3954 H GLU 247 -5.431 -22.230 36.330 1.00 0.00 H +ATOM 3955 HA GLU 247 -6.527 -24.210 34.423 1.00 0.00 H +ATOM 3956 HB2 GLU 247 -7.848 -21.937 35.842 1.00 0.00 H +ATOM 3957 HB3 GLU 247 -8.670 -23.077 34.762 1.00 0.00 H +ATOM 3958 HG2 GLU 247 -8.223 -24.893 36.314 1.00 0.00 H +ATOM 3959 HG3 GLU 247 -7.241 -23.837 37.317 1.00 0.00 H +ATOM 3960 N PRO 248 -6.769 -22.702 32.379 1.00 0.00 N +ATOM 3961 CA PRO 248 -6.842 -21.872 31.176 1.00 0.00 C +ATOM 3962 C PRO 248 -8.155 -21.106 31.139 1.00 0.00 C +ATOM 3963 O PRO 248 -8.995 -21.302 32.015 1.00 0.00 O +ATOM 3964 CB PRO 248 -6.769 -22.895 30.047 1.00 0.00 C +ATOM 3965 CG PRO 248 -7.464 -24.087 30.617 1.00 0.00 C +ATOM 3966 CD PRO 248 -7.130 -24.103 32.095 1.00 0.00 C +ATOM 3967 HA PRO 248 -6.008 -21.178 31.116 1.00 0.00 H +ATOM 3968 HB2 PRO 248 -7.248 -22.548 29.131 1.00 0.00 H +ATOM 3969 HB3 PRO 248 -5.727 -23.144 29.846 1.00 0.00 H +ATOM 3970 HG2 PRO 248 -8.542 -23.967 30.495 1.00 0.00 H +ATOM 3971 HG3 PRO 248 -7.141 -25.006 30.128 1.00 0.00 H +ATOM 3972 HD2 PRO 248 -7.994 -24.424 32.678 1.00 0.00 H +ATOM 3973 HD3 PRO 248 -6.270 -24.750 32.274 1.00 0.00 H +ATOM 3974 N LEU 249 -8.340 -20.251 30.142 1.00 0.00 N +ATOM 3975 CA LEU 249 -9.575 -19.488 30.055 1.00 0.00 C +ATOM 3976 C LEU 249 -10.733 -20.341 29.544 1.00 0.00 C +ATOM 3977 O LEU 249 -10.596 -21.104 28.584 1.00 0.00 O +ATOM 3978 CB LEU 249 -9.394 -18.255 29.164 1.00 0.00 C +ATOM 3979 CG LEU 249 -8.747 -17.028 29.814 1.00 0.00 C +ATOM 3980 CD1 LEU 249 -8.833 -15.807 28.905 1.00 0.00 C +ATOM 3981 CD2 LEU 249 -9.381 -16.736 31.166 1.00 0.00 C +ATOM 3982 H LEU 249 -7.639 -20.128 29.426 1.00 0.00 H +ATOM 3983 HA LEU 249 -9.856 -19.175 31.057 1.00 0.00 H +ATOM 3984 HB2 LEU 249 -8.826 -18.534 28.275 1.00 0.00 H +ATOM 3985 HB3 LEU 249 -10.388 -17.945 28.835 1.00 0.00 H +ATOM 3986 HG LEU 249 -7.694 -17.247 29.956 1.00 0.00 H +ATOM 3987 HD11 LEU 249 -8.322 -14.961 29.365 1.00 0.00 H +ATOM 3988 HD12 LEU 249 -8.357 -16.028 27.949 1.00 0.00 H +ATOM 3989 HD13 LEU 249 -9.878 -15.548 28.732 1.00 0.00 H +ATOM 3990 HD21 LEU 249 -9.069 -15.758 31.521 1.00 0.00 H +ATOM 3991 HD22 LEU 249 -10.468 -16.764 31.098 1.00 0.00 H +ATOM 3992 HD23 LEU 249 -9.041 -17.458 31.907 1.00 0.00 H +ATOM 3993 N ASP 250 -11.864 -20.209 30.232 1.00 0.00 N +ATOM 3994 CA ASP 250 -13.150 -20.766 29.824 1.00 0.00 C +ATOM 3995 C ASP 250 -13.442 -20.453 28.348 1.00 0.00 C +ATOM 3996 O ASP 250 -13.088 -19.381 27.859 1.00 0.00 O +ATOM 3997 CB ASP 250 -14.236 -20.199 30.750 1.00 0.00 C +ATOM 3998 CG ASP 250 -15.617 -20.737 30.457 1.00 0.00 C +ATOM 3999 OD1 ASP 250 -15.743 -21.722 29.698 1.00 0.00 O +ATOM 4000 OD2 ASP 250 -16.586 -20.163 31.004 1.00 0.00 O1- +ATOM 4001 H ASP 250 -11.879 -19.574 31.015 1.00 0.00 H +ATOM 4002 HA ASP 250 -13.113 -21.848 29.954 1.00 0.00 H +ATOM 4003 HB2 ASP 250 -13.983 -20.448 31.782 1.00 0.00 H +ATOM 4004 HB3 ASP 250 -14.254 -19.116 30.661 1.00 0.00 H +ATOM 4005 N ASP 251 -14.063 -21.390 27.635 1.00 0.00 N +ATOM 4006 CA ASP 251 -14.425 -21.159 26.233 1.00 0.00 C +ATOM 4007 C ASP 251 -15.333 -19.946 26.074 1.00 0.00 C +ATOM 4008 O ASP 251 -15.159 -19.143 25.159 1.00 0.00 O +ATOM 4009 CB ASP 251 -15.118 -22.385 25.638 1.00 0.00 C +ATOM 4010 CG ASP 251 -14.183 -23.238 24.815 1.00 0.00 C +ATOM 4011 OD1 ASP 251 -13.063 -22.772 24.521 1.00 0.00 O +ATOM 4012 OD2 ASP 251 -14.573 -24.369 24.454 1.00 0.00 O1- +ATOM 4013 H ASP 251 -14.379 -22.239 28.083 1.00 0.00 H +ATOM 4014 HA ASP 251 -13.514 -20.915 25.693 1.00 0.00 H +ATOM 4015 HB2 ASP 251 -15.568 -22.986 26.430 1.00 0.00 H +ATOM 4016 HB3 ASP 251 -15.921 -22.063 24.973 1.00 0.00 H +ATOM 4017 N GLU 252 -16.310 -19.830 26.968 1.00 0.00 N +ATOM 4018 CA GLU 252 -17.241 -18.707 26.966 1.00 0.00 C +ATOM 4019 C GLU 252 -16.498 -17.389 27.192 1.00 0.00 C +ATOM 4020 O GLU 252 -16.914 -16.333 26.710 1.00 0.00 O +ATOM 4021 CB GLU 252 -18.319 -18.912 28.041 1.00 0.00 C +ATOM 4022 CG GLU 252 -19.413 -17.848 28.065 1.00 0.00 C +ATOM 4023 CD GLU 252 -20.383 -18.016 29.229 1.00 0.00 C +ATOM 4024 OE1 GLU 252 -20.310 -19.050 29.930 1.00 0.00 O +ATOM 4025 OE2 GLU 252 -21.211 -17.102 29.449 1.00 0.00 O1- +ATOM 4026 H GLU 252 -16.398 -20.522 27.702 1.00 0.00 H +ATOM 4027 HA GLU 252 -17.731 -18.663 25.993 1.00 0.00 H +ATOM 4028 HB2 GLU 252 -18.788 -19.884 27.881 1.00 0.00 H +ATOM 4029 HB3 GLU 252 -17.830 -18.922 29.015 1.00 0.00 H +ATOM 4030 HG2 GLU 252 -18.954 -16.868 28.159 1.00 0.00 H +ATOM 4031 HG3 GLU 252 -19.967 -17.882 27.125 1.00 0.00 H +ATOM 4032 N ASN 253 -15.382 -17.465 27.912 1.00 0.00 N +ATOM 4033 CA ASN 253 -14.642 -16.275 28.312 1.00 0.00 C +ATOM 4034 C ASN 253 -13.606 -15.812 27.278 1.00 0.00 C +ATOM 4035 O ASN 253 -13.383 -14.612 27.133 1.00 0.00 O +ATOM 4036 CB ASN 253 -13.965 -16.519 29.663 1.00 0.00 C +ATOM 4037 CG ASN 253 -13.368 -15.258 30.255 1.00 0.00 C +ATOM 4038 ND2 ASN 253 -14.216 -14.406 30.823 1.00 0.00 N +ATOM 4039 OD1 ASN 253 -12.156 -15.052 30.203 1.00 0.00 O +ATOM 4040 H ASN 253 -15.068 -18.363 28.254 1.00 0.00 H +ATOM 4041 HA ASN 253 -15.356 -15.462 28.453 1.00 0.00 H +ATOM 4042 HB2 ASN 253 -14.711 -16.899 30.362 1.00 0.00 H +ATOM 4043 HB3 ASN 253 -13.180 -17.267 29.553 1.00 0.00 H +ATOM 4044 HD21 ASN 253 -15.206 -14.616 30.860 1.00 0.00 H +ATOM 4045 HD22 ASN 253 -13.878 -13.555 31.245 1.00 0.00 H +ATOM 4046 N ILE 254 -12.981 -16.746 26.560 1.00 0.00 N +ATOM 4047 CA ILE 254 -12.029 -16.367 25.516 1.00 0.00 C +ATOM 4048 C ILE 254 -12.734 -15.506 24.465 1.00 0.00 C +ATOM 4049 O ILE 254 -12.132 -14.602 23.887 1.00 0.00 O +ATOM 4050 CB ILE 254 -11.352 -17.599 24.817 1.00 0.00 C +ATOM 4051 CG1 ILE 254 -12.365 -18.429 24.022 1.00 0.00 C +ATOM 4052 CG2 ILE 254 -10.611 -18.473 25.822 1.00 0.00 C +ATOM 4053 CD1 ILE 254 -11.748 -19.563 23.215 1.00 0.00 C +ATOM 4054 H ILE 254 -13.180 -17.726 26.715 1.00 0.00 H +ATOM 4055 HA ILE 254 -11.242 -15.768 25.976 1.00 0.00 H +ATOM 4056 HB ILE 254 -10.617 -17.213 24.108 1.00 0.00 H +ATOM 4057 HG12 ILE 254 -12.996 -18.892 24.750 1.00 0.00 H +ATOM 4058 HG13 ILE 254 -12.936 -17.823 23.324 1.00 0.00 H +ATOM 4059 HG21 ILE 254 -10.277 -19.418 25.397 1.00 0.00 H +ATOM 4060 HG22 ILE 254 -9.716 -17.935 26.138 1.00 0.00 H +ATOM 4061 HG23 ILE 254 -11.205 -18.668 26.702 1.00 0.00 H +ATOM 4062 HD11 ILE 254 -12.501 -19.958 22.532 1.00 0.00 H +ATOM 4063 HD12 ILE 254 -10.907 -19.192 22.630 1.00 0.00 H +ATOM 4064 HD13 ILE 254 -11.425 -20.380 23.860 1.00 0.00 H +ATOM 4065 N ARG 255 -14.018 -15.771 24.241 1.00 0.00 N +ATOM 4066 CA ARG 255 -14.785 -15.031 23.249 1.00 0.00 C +ATOM 4067 C ARG 255 -15.086 -13.626 23.745 1.00 0.00 C +ATOM 4068 O ARG 255 -15.076 -12.669 22.972 1.00 0.00 O +ATOM 4069 CB ARG 255 -16.086 -15.764 22.912 1.00 0.00 C +ATOM 4070 CG ARG 255 -15.884 -17.146 22.307 1.00 0.00 C +ATOM 4071 CD ARG 255 -17.193 -17.705 21.770 1.00 0.00 C +ATOM 4072 NE ARG 255 -17.774 -16.833 20.752 1.00 0.00 N +ATOM 4073 CZ ARG 255 -17.525 -16.931 19.448 1.00 0.00 C +ATOM 4074 NH1 ARG 255 -16.708 -17.873 18.990 1.00 0.00 N1+ +ATOM 4075 NH2 ARG 255 -18.098 -16.090 18.599 1.00 0.00 N +ATOM 4076 H ARG 255 -14.472 -16.521 24.747 1.00 0.00 H +ATOM 4077 HA ARG 255 -14.195 -14.946 22.335 1.00 0.00 H +ATOM 4078 HB2 ARG 255 -16.692 -15.860 23.815 1.00 0.00 H +ATOM 4079 HB3 ARG 255 -16.628 -15.126 22.214 1.00 0.00 H +ATOM 4080 HG2 ARG 255 -15.166 -17.079 21.488 1.00 0.00 H +ATOM 4081 HG3 ARG 255 -15.488 -17.825 23.057 1.00 0.00 H +ATOM 4082 HD2 ARG 255 -17.027 -18.709 21.378 1.00 0.00 H +ATOM 4083 HD3 ARG 255 -17.899 -17.790 22.597 1.00 0.00 H +ATOM 4084 HE ARG 255 -18.419 -16.120 21.061 1.00 0.00 H +ATOM 4085 HH11 ARG 255 -16.607 -17.983 17.989 1.00 0.00 H +ATOM 4086 HH12 ARG 255 -16.293 -18.535 19.625 1.00 0.00 H +ATOM 4087 HH21 ARG 255 -17.979 -16.232 17.603 1.00 0.00 H +ATOM 4088 HH22 ARG 255 -18.736 -15.386 18.937 1.00 0.00 H +ATOM 4089 N TYR 256 -15.349 -13.510 25.043 1.00 0.00 N +ATOM 4090 CA TYR 256 -15.627 -12.219 25.659 1.00 0.00 C +ATOM 4091 C TYR 256 -14.387 -11.331 25.656 1.00 0.00 C +ATOM 4092 O TYR 256 -14.494 -10.110 25.546 1.00 0.00 O +ATOM 4093 CB TYR 256 -16.141 -12.405 27.090 1.00 0.00 C +ATOM 4094 CG TYR 256 -17.598 -12.814 27.183 1.00 0.00 C +ATOM 4095 CD1 TYR 256 -18.550 -12.272 26.328 1.00 0.00 C +ATOM 4096 CD2 TYR 256 -18.020 -13.744 28.128 1.00 0.00 C +ATOM 4097 CE1 TYR 256 -19.883 -12.644 26.411 1.00 0.00 C +ATOM 4098 CE2 TYR 256 -19.349 -14.121 28.220 1.00 0.00 C +ATOM 4099 CZ TYR 256 -20.277 -13.570 27.359 1.00 0.00 C +ATOM 4100 OH TYR 256 -21.601 -13.946 27.449 1.00 0.00 O +ATOM 4101 H TYR 256 -15.365 -14.334 25.628 1.00 0.00 H +ATOM 4102 HA TYR 256 -16.365 -11.700 25.055 1.00 0.00 H +ATOM 4103 HB2 TYR 256 -15.530 -13.157 27.589 1.00 0.00 H +ATOM 4104 HB3 TYR 256 -15.991 -11.489 27.649 1.00 0.00 H +ATOM 4105 HD1 TYR 256 -18.288 -11.515 25.608 1.00 0.00 H +ATOM 4106 HD2 TYR 256 -17.303 -14.179 28.808 1.00 0.00 H +ATOM 4107 HE1 TYR 256 -20.613 -12.204 25.747 1.00 0.00 H +ATOM 4108 HE2 TYR 256 -19.658 -14.834 28.971 1.00 0.00 H +ATOM 4109 HH TYR 256 -21.743 -14.621 28.119 1.00 0.00 H +ATOM 4110 N GLN 257 -13.212 -11.947 25.769 1.00 0.00 N +ATOM 4111 CA GLN 257 -11.958 -11.197 25.791 1.00 0.00 C +ATOM 4112 C GLN 257 -11.589 -10.692 24.402 1.00 0.00 C +ATOM 4113 O GLN 257 -11.053 -9.596 24.259 1.00 0.00 O +ATOM 4114 CB GLN 257 -10.817 -12.049 26.358 1.00 0.00 C +ATOM 4115 CG GLN 257 -11.057 -12.597 27.763 1.00 0.00 C +ATOM 4116 CD GLN 257 -11.143 -11.522 28.835 1.00 0.00 C +ATOM 4117 NE2 GLN 257 -11.329 -11.947 30.077 1.00 0.00 N +ATOM 4118 OE1 GLN 257 -11.035 -10.331 28.555 1.00 0.00 O +ATOM 4119 H GLN 257 -13.178 -12.952 25.882 1.00 0.00 H +ATOM 4120 HA GLN 257 -12.096 -10.325 26.424 1.00 0.00 H +ATOM 4121 HB2 GLN 257 -10.647 -12.895 25.690 1.00 0.00 H +ATOM 4122 HB3 GLN 257 -9.906 -11.451 26.379 1.00 0.00 H +ATOM 4123 HG2 GLN 257 -11.982 -13.109 27.835 1.00 0.00 H +ATOM 4124 HG3 GLN 257 -10.252 -13.286 28.017 1.00 0.00 H +ATOM 4125 HE21 GLN 257 -11.434 -12.937 30.261 1.00 0.00 H +ATOM 4126 HE22 GLN 257 -11.386 -11.283 30.833 1.00 0.00 H +ATOM 4127 N ILE 258 -11.880 -11.489 23.378 1.00 0.00 N +ATOM 4128 CA ILE 258 -11.647 -11.053 22.006 1.00 0.00 C +ATOM 4129 C ILE 258 -12.507 -9.832 21.703 1.00 0.00 C +ATOM 4130 O ILE 258 -11.998 -8.809 21.244 1.00 0.00 O +ATOM 4131 CB ILE 258 -11.951 -12.158 20.984 1.00 0.00 C +ATOM 4132 CG1 ILE 258 -11.069 -13.380 21.242 1.00 0.00 C +ATOM 4133 CG2 ILE 258 -11.718 -11.643 19.576 1.00 0.00 C +ATOM 4134 CD1 ILE 258 -11.396 -14.567 20.366 1.00 0.00 C +ATOM 4135 H ILE 258 -12.293 -12.398 23.539 1.00 0.00 H +ATOM 4136 HA ILE 258 -10.598 -10.771 21.905 1.00 0.00 H +ATOM 4137 HB ILE 258 -12.998 -12.449 21.087 1.00 0.00 H +ATOM 4138 HG12 ILE 258 -10.045 -13.109 21.002 1.00 0.00 H +ATOM 4139 HG13 ILE 258 -11.005 -13.647 22.271 1.00 0.00 H +ATOM 4140 HG21 ILE 258 -11.749 -10.563 19.480 1.00 0.00 H +ATOM 4141 HG22 ILE 258 -10.743 -11.958 19.200 1.00 0.00 H +ATOM 4142 HG23 ILE 258 -12.470 -12.059 18.909 1.00 0.00 H +ATOM 4143 HD11 ILE 258 -10.706 -15.381 20.593 1.00 0.00 H +ATOM 4144 HD12 ILE 258 -12.411 -14.902 20.576 1.00 0.00 H +ATOM 4145 HD13 ILE 258 -11.298 -14.317 19.309 1.00 0.00 H +ATOM 4146 N ILE 259 -13.805 -9.938 21.968 1.00 0.00 N +ATOM 4147 CA ILE 259 -14.698 -8.795 21.823 1.00 0.00 C +ATOM 4148 C ILE 259 -14.160 -7.596 22.598 1.00 0.00 C +ATOM 4149 O ILE 259 -14.068 -6.493 22.058 1.00 0.00 O +ATOM 4150 CB ILE 259 -16.121 -9.113 22.314 1.00 0.00 C +ATOM 4151 CG1 ILE 259 -16.742 -10.225 21.473 1.00 0.00 C +ATOM 4152 CG2 ILE 259 -16.994 -7.868 22.254 1.00 0.00 C +ATOM 4153 CD1 ILE 259 -18.136 -10.607 21.925 1.00 0.00 C +ATOM 4154 H ILE 259 -14.180 -10.803 22.333 1.00 0.00 H +ATOM 4155 HA ILE 259 -14.745 -8.526 20.767 1.00 0.00 H +ATOM 4156 HB ILE 259 -16.072 -9.448 23.351 1.00 0.00 H +ATOM 4157 HG12 ILE 259 -16.798 -9.899 20.433 1.00 0.00 H +ATOM 4158 HG13 ILE 259 -16.119 -11.110 21.495 1.00 0.00 H +ATOM 4159 HG21 ILE 259 -17.994 -8.084 22.621 1.00 0.00 H +ATOM 4160 HG22 ILE 259 -16.609 -7.081 22.901 1.00 0.00 H +ATOM 4161 HG23 ILE 259 -17.057 -7.495 21.231 1.00 0.00 H +ATOM 4162 HD11 ILE 259 -18.424 -11.537 21.433 1.00 0.00 H +ATOM 4163 HD12 ILE 259 -18.154 -10.765 23.004 1.00 0.00 H +ATOM 4164 HD13 ILE 259 -18.862 -9.843 21.646 1.00 0.00 H +ATOM 4165 N THR 260 -13.788 -7.829 23.855 1.00 0.00 N +ATOM 4166 CA THR 260 -13.262 -6.777 24.719 1.00 0.00 C +ATOM 4167 C THR 260 -12.094 -6.054 24.061 1.00 0.00 C +ATOM 4168 O THR 260 -12.127 -4.840 23.884 1.00 0.00 O +ATOM 4169 CB THR 260 -12.796 -7.334 26.086 1.00 0.00 C +ATOM 4170 CG2 THR 260 -12.129 -6.250 26.906 1.00 0.00 C +ATOM 4171 OG1 THR 260 -13.924 -7.824 26.817 1.00 0.00 O +ATOM 4172 H THR 260 -13.884 -8.757 24.241 1.00 0.00 H +ATOM 4173 HA THR 260 -14.056 -6.050 24.896 1.00 0.00 H +ATOM 4174 HB THR 260 -12.087 -8.145 25.946 1.00 0.00 H +ATOM 4175 HG1 THR 260 -14.259 -8.615 26.371 1.00 0.00 H +ATOM 4176 HG21 THR 260 -11.980 -6.614 27.923 1.00 0.00 H +ATOM 4177 HG22 THR 260 -11.152 -5.996 26.494 1.00 0.00 H +ATOM 4178 HG23 THR 260 -12.761 -5.362 26.927 1.00 0.00 H +ATOM 4179 N PHE 261 -11.076 -6.812 23.672 1.00 0.00 N +ATOM 4180 CA PHE 261 -9.863 -6.223 23.125 1.00 0.00 C +ATOM 4181 C PHE 261 -10.042 -5.616 21.728 1.00 0.00 C +ATOM 4182 O PHE 261 -9.349 -4.661 21.378 1.00 0.00 O +ATOM 4183 CB PHE 261 -8.748 -7.267 23.116 1.00 0.00 C +ATOM 4184 CG PHE 261 -8.104 -7.453 24.458 1.00 0.00 C +ATOM 4185 CD1 PHE 261 -8.460 -8.507 25.280 1.00 0.00 C +ATOM 4186 CD2 PHE 261 -7.167 -6.551 24.912 1.00 0.00 C +ATOM 4187 CE1 PHE 261 -7.876 -8.661 26.515 1.00 0.00 C +ATOM 4188 CE2 PHE 261 -6.578 -6.695 26.146 1.00 0.00 C +ATOM 4189 CZ PHE 261 -6.932 -7.752 26.950 1.00 0.00 C +ATOM 4190 H PHE 261 -11.108 -7.811 23.805 1.00 0.00 H +ATOM 4191 HA PHE 261 -9.552 -5.409 23.782 1.00 0.00 H +ATOM 4192 HB2 PHE 261 -9.150 -8.216 22.764 1.00 0.00 H +ATOM 4193 HB3 PHE 261 -7.972 -6.957 22.414 1.00 0.00 H +ATOM 4194 HD1 PHE 261 -9.036 -9.311 24.921 1.00 0.00 H +ATOM 4195 HD2 PHE 261 -6.888 -5.713 24.289 1.00 0.00 H +ATOM 4196 HE1 PHE 261 -8.161 -9.495 27.135 1.00 0.00 H +ATOM 4197 HE2 PHE 261 -5.857 -5.971 26.494 1.00 0.00 H +ATOM 4198 HZ PHE 261 -6.440 -7.871 27.905 1.00 0.00 H +ATOM 4199 N LEU 262 -10.969 -6.149 20.938 1.00 0.00 N +ATOM 4200 CA LEU 262 -11.251 -5.565 19.631 1.00 0.00 C +ATOM 4201 C LEU 262 -11.886 -4.186 19.789 1.00 0.00 C +ATOM 4202 O LEU 262 -11.580 -3.262 19.041 1.00 0.00 O +ATOM 4203 CB LEU 262 -12.163 -6.477 18.806 1.00 0.00 C +ATOM 4204 CG LEU 262 -11.503 -7.690 18.144 1.00 0.00 C +ATOM 4205 CD1 LEU 262 -12.521 -8.492 17.349 1.00 0.00 C +ATOM 4206 CD2 LEU 262 -10.338 -7.264 17.259 1.00 0.00 C +ATOM 4207 H LEU 262 -11.520 -6.935 21.253 1.00 0.00 H +ATOM 4208 HA LEU 262 -10.312 -5.410 19.103 1.00 0.00 H +ATOM 4209 HB2 LEU 262 -12.987 -6.817 19.436 1.00 0.00 H +ATOM 4210 HB3 LEU 262 -12.600 -5.873 18.008 1.00 0.00 H +ATOM 4211 HG LEU 262 -11.098 -8.337 18.918 1.00 0.00 H +ATOM 4212 HD11 LEU 262 -12.053 -9.388 16.952 1.00 0.00 H +ATOM 4213 HD12 LEU 262 -13.344 -8.790 18.000 1.00 0.00 H +ATOM 4214 HD13 LEU 262 -12.914 -7.890 16.529 1.00 0.00 H +ATOM 4215 HD21 LEU 262 -9.982 -8.116 16.679 1.00 0.00 H +ATOM 4216 HD22 LEU 262 -10.650 -6.472 16.577 1.00 0.00 H +ATOM 4217 HD23 LEU 262 -9.504 -6.913 17.864 1.00 0.00 H +ATOM 4218 N ILE 263 -12.770 -4.055 20.773 1.00 0.00 N +ATOM 4219 CA ILE 263 -13.436 -2.787 21.045 1.00 0.00 C +ATOM 4220 C ILE 263 -12.535 -1.865 21.858 1.00 0.00 C +ATOM 4221 O ILE 263 -12.141 -0.796 21.385 1.00 0.00 O +ATOM 4222 CB ILE 263 -14.772 -2.998 21.800 1.00 0.00 C +ATOM 4223 CG1 ILE 263 -15.754 -3.803 20.947 1.00 0.00 C +ATOM 4224 CG2 ILE 263 -15.389 -1.669 22.207 1.00 0.00 C +ATOM 4225 CD1 ILE 263 -17.105 -4.013 21.611 1.00 0.00 C +ATOM 4226 H ILE 263 -12.991 -4.850 21.359 1.00 0.00 H +ATOM 4227 HA ILE 263 -13.663 -2.292 20.099 1.00 0.00 H +ATOM 4228 HB ILE 263 -14.576 -3.568 22.710 1.00 0.00 H +ATOM 4229 HG12 ILE 263 -15.892 -3.340 19.981 1.00 0.00 H +ATOM 4230 HG13 ILE 263 -15.334 -4.786 20.751 1.00 0.00 H +ATOM 4231 HG21 ILE 263 -16.282 -1.821 22.810 1.00 0.00 H +ATOM 4232 HG22 ILE 263 -14.716 -1.084 22.831 1.00 0.00 H +ATOM 4233 HG23 ILE 263 -15.645 -1.084 21.324 1.00 0.00 H +ATOM 4234 HD11 ILE 263 -17.681 -4.730 21.026 1.00 0.00 H +ATOM 4235 HD12 ILE 263 -16.970 -4.412 22.617 1.00 0.00 H +ATOM 4236 HD13 ILE 263 -17.670 -3.083 21.656 1.00 0.00 H +ATOM 4237 N ALA 264 -12.208 -2.290 23.078 1.00 0.00 N +ATOM 4238 CA ALA 264 -11.427 -1.480 24.016 1.00 0.00 C +ATOM 4239 C ALA 264 -10.083 -1.068 23.439 1.00 0.00 C +ATOM 4240 O ALA 264 -9.550 -0.010 23.777 1.00 0.00 O +ATOM 4241 CB ALA 264 -11.217 -2.236 25.322 1.00 0.00 C +ATOM 4242 H ALA 264 -12.574 -3.170 23.405 1.00 0.00 H +ATOM 4243 HA ALA 264 -11.995 -0.575 24.233 1.00 0.00 H +ATOM 4244 HB1 ALA 264 -10.727 -1.586 26.047 1.00 0.00 H +ATOM 4245 HB2 ALA 264 -12.179 -2.553 25.725 1.00 0.00 H +ATOM 4246 HB3 ALA 264 -10.588 -3.110 25.153 1.00 0.00 H +ATOM 4247 N GLY 265 -9.546 -1.907 22.560 1.00 0.00 N +ATOM 4248 CA GLY 265 -8.246 -1.663 21.972 1.00 0.00 C +ATOM 4249 C GLY 265 -8.177 -0.700 20.798 1.00 0.00 C +ATOM 4250 O GLY 265 -7.115 -0.583 20.191 1.00 0.00 O +ATOM 4251 H GLY 265 -10.029 -2.759 22.309 1.00 0.00 H +ATOM 4252 HA2 GLY 265 -7.577 -1.292 22.749 1.00 0.00 H +ATOM 4253 HA3 GLY 265 -7.845 -2.618 21.637 1.00 0.00 H +ATOM 4254 N HID 266 -9.270 -0.009 20.466 1.00 0.00 N +ATOM 4255 CA HID 266 -9.220 0.914 19.330 1.00 0.00 C +ATOM 4256 C HID 266 -10.129 2.150 19.394 1.00 0.00 C +ATOM 4257 O HID 266 -9.800 3.168 18.785 1.00 0.00 O +ATOM 4258 CB HID 266 -9.506 0.146 18.025 1.00 0.00 C +ATOM 4259 CG HID 266 -10.932 0.211 17.563 1.00 0.00 C +ATOM 4260 CD2 HID 266 -11.581 1.119 16.795 1.00 0.00 C +ATOM 4261 ND1 HID 266 -11.854 -0.769 17.859 1.00 0.00 N +ATOM 4262 CE1 HID 266 -13.017 -0.457 17.313 1.00 0.00 C +ATOM 4263 NE2 HID 266 -12.879 0.683 16.663 1.00 0.00 N +ATOM 4264 H HID 266 -10.139 -0.144 20.965 1.00 0.00 H +ATOM 4265 HA HID 266 -8.205 1.305 19.257 1.00 0.00 H +ATOM 4266 HB2 HID 266 -8.907 0.586 17.245 1.00 0.00 H +ATOM 4267 HB3 HID 266 -9.195 -0.896 18.114 1.00 0.00 H +ATOM 4268 HD1 HID 266 -11.666 -1.596 18.404 1.00 0.00 H +ATOM 4269 HD2 HID 266 -11.160 2.018 16.370 1.00 0.00 H +ATOM 4270 HE1 HID 266 -13.910 -1.060 17.350 1.00 0.00 H +ATOM 4271 N VAL 267 -11.253 2.092 20.106 1.00 0.00 N +ATOM 4272 CA VAL 267 -12.198 3.213 20.041 1.00 0.00 C +ATOM 4273 C VAL 267 -11.653 4.463 20.721 1.00 0.00 C +ATOM 4274 O VAL 267 -11.917 5.586 20.282 1.00 0.00 O +ATOM 4275 CB VAL 267 -13.574 2.866 20.664 1.00 0.00 C +ATOM 4276 CG1 VAL 267 -14.293 1.830 19.816 1.00 0.00 C +ATOM 4277 CG2 VAL 267 -13.418 2.383 22.097 1.00 0.00 C +ATOM 4278 H VAL 267 -11.525 1.239 20.575 1.00 0.00 H +ATOM 4279 HA VAL 267 -12.364 3.460 18.991 1.00 0.00 H +ATOM 4280 HB VAL 267 -14.189 3.767 20.672 1.00 0.00 H +ATOM 4281 HG11 VAL 267 -15.289 1.649 20.221 1.00 0.00 H +ATOM 4282 HG12 VAL 267 -14.392 2.193 18.793 1.00 0.00 H +ATOM 4283 HG13 VAL 267 -13.740 0.890 19.811 1.00 0.00 H +ATOM 4284 HG21 VAL 267 -13.007 3.167 22.724 1.00 0.00 H +ATOM 4285 HG22 VAL 267 -14.396 2.115 22.498 1.00 0.00 H +ATOM 4286 HG23 VAL 267 -12.774 1.510 22.157 1.00 0.00 H +ATOM 4287 N THR 268 -10.881 4.257 21.781 1.00 0.00 N +ATOM 4288 CA THR 268 -10.349 5.355 22.578 1.00 0.00 C +ATOM 4289 C THR 268 -9.050 5.894 21.989 1.00 0.00 C +ATOM 4290 O THR 268 -8.694 7.051 22.212 1.00 0.00 O +ATOM 4291 CB THR 268 -10.111 4.913 24.039 1.00 0.00 C +ATOM 4292 CG2 THR 268 -11.403 4.988 24.844 1.00 0.00 C +ATOM 4293 OG1 THR 268 -9.631 3.561 24.053 1.00 0.00 O +ATOM 4294 H THR 268 -10.710 3.314 22.101 1.00 0.00 H +ATOM 4295 HA THR 268 -11.065 6.178 22.579 1.00 0.00 H +ATOM 4296 HB THR 268 -9.375 5.569 24.504 1.00 0.00 H +ATOM 4297 HG1 THR 268 -8.724 3.555 23.747 1.00 0.00 H +ATOM 4298 HG21 THR 268 -12.033 4.122 24.639 1.00 0.00 H +ATOM 4299 HG22 THR 268 -11.138 4.991 25.896 1.00 0.00 H +ATOM 4300 HG23 THR 268 -11.949 5.903 24.613 1.00 0.00 H +ATOM 4301 N THR 269 -8.350 5.046 21.238 1.00 0.00 N +ATOM 4302 CA THR 269 -7.101 5.426 20.588 1.00 0.00 C +ATOM 4303 C THR 269 -7.359 6.294 19.353 1.00 0.00 C +ATOM 4304 O THR 269 -6.691 7.312 19.156 1.00 0.00 O +ATOM 4305 CB THR 269 -6.283 4.191 20.181 1.00 0.00 C +ATOM 4306 CG2 THR 269 -4.949 4.603 19.604 1.00 0.00 C +ATOM 4307 OG1 THR 269 -6.050 3.378 21.335 1.00 0.00 O +ATOM 4308 H THR 269 -8.700 4.112 21.084 1.00 0.00 H +ATOM 4309 HA THR 269 -6.505 6.005 21.296 1.00 0.00 H +ATOM 4310 HB THR 269 -6.836 3.607 19.444 1.00 0.00 H +ATOM 4311 HG1 THR 269 -5.657 2.550 21.045 1.00 0.00 H +ATOM 4312 HG21 THR 269 -4.347 3.714 19.415 1.00 0.00 H +ATOM 4313 HG22 THR 269 -5.076 5.133 18.661 1.00 0.00 H +ATOM 4314 HG23 THR 269 -4.415 5.244 20.307 1.00 0.00 H +ATOM 4315 N SER 270 -8.328 5.896 18.528 1.00 0.00 N +ATOM 4316 CA SER 270 -8.716 6.708 17.381 1.00 0.00 C +ATOM 4317 C SER 270 -9.317 8.012 17.864 1.00 0.00 C +ATOM 4318 O SER 270 -9.165 9.052 17.224 1.00 0.00 O +ATOM 4319 CB SER 270 -9.714 5.975 16.483 1.00 0.00 C +ATOM 4320 OG SER 270 -10.998 5.946 17.074 1.00 0.00 O +ATOM 4321 H SER 270 -8.852 5.052 18.720 1.00 0.00 H +ATOM 4322 HA SER 270 -7.825 6.926 16.792 1.00 0.00 H +ATOM 4323 HB2 SER 270 -9.791 6.502 15.534 1.00 0.00 H +ATOM 4324 HB3 SER 270 -9.372 4.967 16.298 1.00 0.00 H +ATOM 4325 HG SER 270 -11.569 5.400 16.531 1.00 0.00 H +ATOM 4326 N GLY 271 -10.009 7.950 18.995 1.00 0.00 N +ATOM 4327 CA GLY 271 -10.565 9.143 19.604 1.00 0.00 C +ATOM 4328 C GLY 271 -9.441 10.088 19.970 1.00 0.00 C +ATOM 4329 O GLY 271 -9.505 11.282 19.678 1.00 0.00 O +ATOM 4330 H GLY 271 -10.155 7.060 19.451 1.00 0.00 H +ATOM 4331 HA2 GLY 271 -11.246 9.632 18.906 1.00 0.00 H +ATOM 4332 HA3 GLY 271 -11.119 8.857 20.496 1.00 0.00 H +ATOM 4333 N LEU 272 -8.403 9.536 20.596 1.00 0.00 N +ATOM 4334 CA LEU 272 -7.228 10.294 21.011 1.00 0.00 C +ATOM 4335 C LEU 272 -6.510 10.945 19.829 1.00 0.00 C +ATOM 4336 O LEU 272 -6.171 12.128 19.878 1.00 0.00 O +ATOM 4337 CB LEU 272 -6.262 9.386 21.774 1.00 0.00 C +ATOM 4338 CG LEU 272 -4.836 9.890 22.002 1.00 0.00 C +ATOM 4339 CD1 LEU 272 -4.833 11.226 22.732 1.00 0.00 C +ATOM 4340 CD2 LEU 272 -4.018 8.852 22.767 1.00 0.00 C +ATOM 4341 H LEU 272 -8.428 8.550 20.816 1.00 0.00 H +ATOM 4342 HA LEU 272 -7.552 11.089 21.685 1.00 0.00 H +ATOM 4343 HB2 LEU 272 -6.714 9.166 22.742 1.00 0.00 H +ATOM 4344 HB3 LEU 272 -6.180 8.439 21.250 1.00 0.00 H +ATOM 4345 HG LEU 272 -4.346 10.024 21.037 1.00 0.00 H +ATOM 4346 HD11 LEU 272 -3.859 11.400 23.187 1.00 0.00 H +ATOM 4347 HD12 LEU 272 -5.017 12.040 22.038 1.00 0.00 H +ATOM 4348 HD13 LEU 272 -5.617 11.244 23.485 1.00 0.00 H +ATOM 4349 HD21 LEU 272 -2.994 9.203 22.899 1.00 0.00 H +ATOM 4350 HD22 LEU 272 -4.465 8.674 23.744 1.00 0.00 H +ATOM 4351 HD23 LEU 272 -3.995 7.916 22.208 1.00 0.00 H +ATOM 4352 N LEU 273 -6.279 10.168 18.774 1.00 0.00 N +ATOM 4353 CA LEU 273 -5.614 10.668 17.573 1.00 0.00 C +ATOM 4354 C LEU 273 -6.440 11.739 16.861 1.00 0.00 C +ATOM 4355 O LEU 273 -5.890 12.705 16.330 1.00 0.00 O +ATOM 4356 CB LEU 273 -5.316 9.511 16.617 1.00 0.00 C +ATOM 4357 CG LEU 273 -4.067 8.693 16.958 1.00 0.00 C +ATOM 4358 CD1 LEU 273 -4.045 7.388 16.186 1.00 0.00 C +ATOM 4359 CD2 LEU 273 -2.817 9.509 16.673 1.00 0.00 C +ATOM 4360 H LEU 273 -6.563 9.199 18.798 1.00 0.00 H +ATOM 4361 HA LEU 273 -4.678 11.138 17.872 1.00 0.00 H +ATOM 4362 HB2 LEU 273 -6.187 8.854 16.586 1.00 0.00 H +ATOM 4363 HB3 LEU 273 -5.187 9.917 15.614 1.00 0.00 H +ATOM 4364 HG LEU 273 -4.085 8.445 18.021 1.00 0.00 H +ATOM 4365 HD11 LEU 273 -4.007 7.588 15.114 1.00 0.00 H +ATOM 4366 HD12 LEU 273 -3.173 6.798 16.470 1.00 0.00 H +ATOM 4367 HD13 LEU 273 -4.943 6.810 16.411 1.00 0.00 H +ATOM 4368 HD21 LEU 273 -1.934 8.887 16.804 1.00 0.00 H +ATOM 4369 HD22 LEU 273 -2.829 9.878 15.646 1.00 0.00 H +ATOM 4370 HD23 LEU 273 -2.740 10.352 17.359 1.00 0.00 H +ATOM 4371 N SER 274 -7.759 11.573 16.856 1.00 0.00 N +ATOM 4372 CA SER 274 -8.639 12.560 16.236 1.00 0.00 C +ATOM 4373 C SER 274 -8.674 13.852 17.049 1.00 0.00 C +ATOM 4374 O SER 274 -8.722 14.944 16.485 1.00 0.00 O +ATOM 4375 CB SER 274 -10.050 11.998 16.075 1.00 0.00 C +ATOM 4376 OG SER 274 -10.045 10.856 15.238 1.00 0.00 O +ATOM 4377 H SER 274 -8.173 10.768 17.304 1.00 0.00 H +ATOM 4378 HA SER 274 -8.257 12.796 15.242 1.00 0.00 H +ATOM 4379 HB2 SER 274 -10.457 11.730 17.050 1.00 0.00 H +ATOM 4380 HB3 SER 274 -10.684 12.759 15.620 1.00 0.00 H +ATOM 4381 HG SER 274 -9.650 10.126 15.729 1.00 0.00 H +ATOM 4382 N PHE 275 -8.646 13.728 18.372 1.00 0.00 N +ATOM 4383 CA PHE 275 -8.583 14.903 19.236 1.00 0.00 C +ATOM 4384 C PHE 275 -7.213 15.580 19.153 1.00 0.00 C +ATOM 4385 O PHE 275 -7.114 16.808 19.223 1.00 0.00 O +ATOM 4386 CB PHE 275 -8.899 14.533 20.689 1.00 0.00 C +ATOM 4387 CG PHE 275 -10.365 14.574 21.025 1.00 0.00 C +ATOM 4388 CD1 PHE 275 -11.078 15.757 20.937 1.00 0.00 C +ATOM 4389 CD2 PHE 275 -11.023 13.433 21.444 1.00 0.00 C +ATOM 4390 CE1 PHE 275 -12.424 15.798 21.249 1.00 0.00 C +ATOM 4391 CE2 PHE 275 -12.366 13.471 21.760 1.00 0.00 C +ATOM 4392 CZ PHE 275 -13.067 14.655 21.661 1.00 0.00 C +ATOM 4393 H PHE 275 -8.619 12.812 18.800 1.00 0.00 H +ATOM 4394 HA PHE 275 -9.323 15.628 18.895 1.00 0.00 H +ATOM 4395 HB2 PHE 275 -8.477 13.555 20.924 1.00 0.00 H +ATOM 4396 HB3 PHE 275 -8.409 15.254 21.346 1.00 0.00 H +ATOM 4397 HD1 PHE 275 -10.580 16.664 20.625 1.00 0.00 H +ATOM 4398 HD2 PHE 275 -10.486 12.506 21.556 1.00 0.00 H +ATOM 4399 HE1 PHE 275 -12.963 16.730 21.190 1.00 0.00 H +ATOM 4400 HE2 PHE 275 -12.859 12.575 22.102 1.00 0.00 H +ATOM 4401 HZ PHE 275 -14.112 14.683 21.924 1.00 0.00 H +ATOM 4402 N ALA 276 -6.160 14.781 19.003 1.00 0.00 N +ATOM 4403 CA ALA 276 -4.803 15.319 18.917 1.00 0.00 C +ATOM 4404 C ALA 276 -4.616 16.117 17.631 1.00 0.00 C +ATOM 4405 O ALA 276 -4.127 17.249 17.654 1.00 0.00 O +ATOM 4406 CB ALA 276 -3.777 14.202 19.000 1.00 0.00 C +ATOM 4407 H ALA 276 -6.287 13.780 18.960 1.00 0.00 H +ATOM 4408 HA ALA 276 -4.639 15.989 19.762 1.00 0.00 H +ATOM 4409 HB1 ALA 276 -2.772 14.621 18.939 1.00 0.00 H +ATOM 4410 HB2 ALA 276 -3.884 13.683 19.953 1.00 0.00 H +ATOM 4411 HB3 ALA 276 -3.919 13.490 18.186 1.00 0.00 H +ATOM 4412 N LEU 277 -5.015 15.525 16.511 1.00 0.00 N +ATOM 4413 CA LEU 277 -4.903 16.196 15.226 1.00 0.00 C +ATOM 4414 C LEU 277 -5.777 17.448 15.196 1.00 0.00 C +ATOM 4415 O LEU 277 -5.402 18.453 14.598 1.00 0.00 O +ATOM 4416 CB LEU 277 -5.283 15.249 14.090 1.00 0.00 C +ATOM 4417 CG LEU 277 -5.097 15.787 12.671 1.00 0.00 C +ATOM 4418 CD1 LEU 277 -3.661 16.234 12.454 1.00 0.00 C +ATOM 4419 CD2 LEU 277 -5.494 14.733 11.647 1.00 0.00 C +ATOM 4420 H LEU 277 -5.405 14.593 16.542 1.00 0.00 H +ATOM 4421 HA LEU 277 -3.862 16.497 15.106 1.00 0.00 H +ATOM 4422 HB2 LEU 277 -4.682 14.345 14.194 1.00 0.00 H +ATOM 4423 HB3 LEU 277 -6.328 14.958 14.217 1.00 0.00 H +ATOM 4424 HG LEU 277 -5.749 16.649 12.523 1.00 0.00 H +ATOM 4425 HD11 LEU 277 -3.494 16.465 11.401 1.00 0.00 H +ATOM 4426 HD12 LEU 277 -3.461 17.142 13.022 1.00 0.00 H +ATOM 4427 HD13 LEU 277 -2.964 15.458 12.764 1.00 0.00 H +ATOM 4428 HD21 LEU 277 -4.953 13.804 11.812 1.00 0.00 H +ATOM 4429 HD22 LEU 277 -6.559 14.542 11.728 1.00 0.00 H +ATOM 4430 HD23 LEU 277 -5.291 15.096 10.639 1.00 0.00 H +ATOM 4431 N TYR 278 -6.935 17.389 15.849 1.00 0.00 N +ATOM 4432 CA TYR 278 -7.809 18.555 15.948 1.00 0.00 C +ATOM 4433 C TYR 278 -7.103 19.725 16.620 1.00 0.00 C +ATOM 4434 O TYR 278 -7.097 20.837 16.095 1.00 0.00 O +ATOM 4435 CB TYR 278 -9.091 18.219 16.718 1.00 0.00 C +ATOM 4436 CG TYR 278 -9.838 19.442 17.229 1.00 0.00 C +ATOM 4437 CD1 TYR 278 -10.697 20.155 16.401 1.00 0.00 C +ATOM 4438 CD2 TYR 278 -9.681 19.883 18.540 1.00 0.00 C +ATOM 4439 CE1 TYR 278 -11.378 21.271 16.862 1.00 0.00 C +ATOM 4440 CE2 TYR 278 -10.355 20.999 19.010 1.00 0.00 C +ATOM 4441 CZ TYR 278 -11.202 21.688 18.168 1.00 0.00 C +ATOM 4442 OH TYR 278 -11.877 22.797 18.632 1.00 0.00 O +ATOM 4443 H TYR 278 -7.215 16.535 16.311 1.00 0.00 H +ATOM 4444 HA TYR 278 -8.086 18.887 14.953 1.00 0.00 H +ATOM 4445 HB2 TYR 278 -9.753 17.640 16.074 1.00 0.00 H +ATOM 4446 HB3 TYR 278 -8.848 17.591 17.572 1.00 0.00 H +ATOM 4447 HD1 TYR 278 -10.812 19.840 15.375 1.00 0.00 H +ATOM 4448 HD2 TYR 278 -9.036 19.339 19.215 1.00 0.00 H +ATOM 4449 HE1 TYR 278 -12.044 21.824 16.216 1.00 0.00 H +ATOM 4450 HE2 TYR 278 -10.228 21.326 20.028 1.00 0.00 H +ATOM 4451 HH TYR 278 -11.671 23.005 19.548 1.00 0.00 H +ATOM 4452 N PHE 279 -6.514 19.474 17.784 1.00 0.00 N +ATOM 4453 CA PHE 279 -5.887 20.545 18.550 1.00 0.00 C +ATOM 4454 C PHE 279 -4.674 21.121 17.830 1.00 0.00 C +ATOM 4455 O PHE 279 -4.370 22.303 17.974 1.00 0.00 O +ATOM 4456 CB PHE 279 -5.495 20.046 19.943 1.00 0.00 C +ATOM 4457 CG PHE 279 -6.633 20.049 20.928 1.00 0.00 C +ATOM 4458 CD1 PHE 279 -7.444 21.164 21.068 1.00 0.00 C +ATOM 4459 CD2 PHE 279 -6.903 18.931 21.701 1.00 0.00 C +ATOM 4460 CE1 PHE 279 -8.494 21.170 21.972 1.00 0.00 C +ATOM 4461 CE2 PHE 279 -7.953 18.931 22.604 1.00 0.00 C +ATOM 4462 CZ PHE 279 -8.750 20.051 22.737 1.00 0.00 C +ATOM 4463 H PHE 279 -6.545 18.544 18.180 1.00 0.00 H +ATOM 4464 HA PHE 279 -6.605 21.358 18.637 1.00 0.00 H +ATOM 4465 HB2 PHE 279 -5.054 19.050 19.867 1.00 0.00 H +ATOM 4466 HB3 PHE 279 -4.730 20.713 20.342 1.00 0.00 H +ATOM 4467 HD1 PHE 279 -7.242 22.065 20.509 1.00 0.00 H +ATOM 4468 HD2 PHE 279 -6.289 18.047 21.605 1.00 0.00 H +ATOM 4469 HE1 PHE 279 -9.105 22.053 22.086 1.00 0.00 H +ATOM 4470 HE2 PHE 279 -8.143 18.057 23.211 1.00 0.00 H +ATOM 4471 HZ PHE 279 -9.558 20.064 23.453 1.00 0.00 H +ATOM 4472 N LEU 280 -3.995 20.289 17.045 1.00 0.00 N +ATOM 4473 CA LEU 280 -2.800 20.724 16.329 1.00 0.00 C +ATOM 4474 C LEU 280 -3.133 21.735 15.239 1.00 0.00 C +ATOM 4475 O LEU 280 -2.391 22.692 15.034 1.00 0.00 O +ATOM 4476 CB LEU 280 -2.062 19.526 15.723 1.00 0.00 C +ATOM 4477 CG LEU 280 -1.291 18.609 16.680 1.00 0.00 C +ATOM 4478 CD1 LEU 280 -0.488 17.576 15.908 1.00 0.00 C +ATOM 4479 CD2 LEU 280 -0.381 19.409 17.595 1.00 0.00 C +ATOM 4480 H LEU 280 -4.281 19.322 16.967 1.00 0.00 H +ATOM 4481 HA LEU 280 -2.140 21.233 17.031 1.00 0.00 H +ATOM 4482 HB2 LEU 280 -2.775 18.921 15.162 1.00 0.00 H +ATOM 4483 HB3 LEU 280 -1.346 19.911 15.001 1.00 0.00 H +ATOM 4484 HG LEU 280 -1.978 18.076 17.319 1.00 0.00 H +ATOM 4485 HD11 LEU 280 -0.003 16.888 16.600 1.00 0.00 H +ATOM 4486 HD12 LEU 280 -1.151 17.009 15.254 1.00 0.00 H +ATOM 4487 HD13 LEU 280 0.276 18.071 15.309 1.00 0.00 H +ATOM 4488 HD21 LEU 280 0.346 18.759 18.080 1.00 0.00 H +ATOM 4489 HD22 LEU 280 0.153 20.167 17.029 1.00 0.00 H +ATOM 4490 HD23 LEU 280 -0.975 19.891 18.372 1.00 0.00 H +ATOM 4491 N VAL 281 -4.246 21.537 14.539 1.00 0.00 N +ATOM 4492 CA VAL 281 -4.604 22.451 13.456 1.00 0.00 C +ATOM 4493 C VAL 281 -5.267 23.721 13.989 1.00 0.00 C +ATOM 4494 O VAL 281 -5.451 24.686 13.249 1.00 0.00 O +ATOM 4495 CB VAL 281 -5.543 21.789 12.419 1.00 0.00 C +ATOM 4496 CG1 VAL 281 -4.975 20.456 11.953 1.00 0.00 C +ATOM 4497 CG2 VAL 281 -6.945 21.622 12.983 1.00 0.00 C +ATOM 4498 H VAL 281 -4.832 20.732 14.719 1.00 0.00 H +ATOM 4499 HA VAL 281 -3.695 22.744 12.928 1.00 0.00 H +ATOM 4500 HB VAL 281 -5.602 22.451 11.554 1.00 0.00 H +ATOM 4501 HG11 VAL 281 -3.908 20.553 11.746 1.00 0.00 H +ATOM 4502 HG12 VAL 281 -5.127 19.677 12.678 1.00 0.00 H +ATOM 4503 HG13 VAL 281 -5.475 20.161 11.030 1.00 0.00 H +ATOM 4504 HG21 VAL 281 -6.946 20.856 13.751 1.00 0.00 H +ATOM 4505 HG22 VAL 281 -7.378 22.553 13.347 1.00 0.00 H +ATOM 4506 HG23 VAL 281 -7.592 21.264 12.181 1.00 0.00 H +ATOM 4507 N LYS 282 -5.618 23.713 15.273 1.00 0.00 N +ATOM 4508 CA LYS 282 -6.196 24.884 15.929 1.00 0.00 C +ATOM 4509 C LYS 282 -5.122 25.667 16.676 1.00 0.00 C +ATOM 4510 O LYS 282 -5.354 26.791 17.125 1.00 0.00 O +ATOM 4511 CB LYS 282 -7.311 24.474 16.897 1.00 0.00 C +ATOM 4512 CG LYS 282 -8.552 23.898 16.235 1.00 0.00 C +ATOM 4513 CD LYS 282 -9.261 24.930 15.374 1.00 0.00 C +ATOM 4514 CE LYS 282 -10.532 24.356 14.763 1.00 0.00 C +ATOM 4515 NZ LYS 282 -11.143 25.283 13.763 1.00 0.00 N1+ +ATOM 4516 H LYS 282 -5.474 22.879 15.825 1.00 0.00 H +ATOM 4517 HA LYS 282 -6.604 25.565 15.184 1.00 0.00 H +ATOM 4518 HB2 LYS 282 -6.915 23.731 17.591 1.00 0.00 H +ATOM 4519 HB3 LYS 282 -7.612 25.342 17.485 1.00 0.00 H +ATOM 4520 HG2 LYS 282 -8.285 23.042 15.618 1.00 0.00 H +ATOM 4521 HG3 LYS 282 -9.234 23.560 17.016 1.00 0.00 H +ATOM 4522 HD2 LYS 282 -9.515 25.803 15.976 1.00 0.00 H +ATOM 4523 HD3 LYS 282 -8.611 25.235 14.555 1.00 0.00 H +ATOM 4524 HE2 LYS 282 -10.279 23.424 14.255 1.00 0.00 H +ATOM 4525 HE3 LYS 282 -11.254 24.137 15.552 1.00 0.00 H +ATOM 4526 HZ1 LYS 282 -10.443 25.594 13.106 1.00 0.00 H +ATOM 4527 HZ2 LYS 282 -11.875 24.805 13.256 1.00 0.00 H +ATOM 4528 HZ3 LYS 282 -11.534 26.090 14.225 1.00 0.00 H +ATOM 4529 N ASN 283 -3.952 25.051 16.816 1.00 0.00 N +ATOM 4530 CA ASN 283 -2.798 25.680 17.449 1.00 0.00 C +ATOM 4531 C ASN 283 -1.545 25.405 16.621 1.00 0.00 C +ATOM 4532 O ASN 283 -0.717 24.581 17.005 1.00 0.00 O +ATOM 4533 CB ASN 283 -2.607 25.170 18.885 1.00 0.00 C +ATOM 4534 CG ASN 283 -3.856 25.335 19.749 1.00 0.00 C +ATOM 4535 ND2 ASN 283 -4.714 24.319 19.756 1.00 0.00 N +ATOM 4536 OD1 ASN 283 -4.029 26.353 20.421 1.00 0.00 O +ATOM 4537 H ASN 283 -3.837 24.118 16.447 1.00 0.00 H +ATOM 4538 HA ASN 283 -2.947 26.759 17.512 1.00 0.00 H +ATOM 4539 HB2 ASN 283 -2.346 24.111 18.870 1.00 0.00 H +ATOM 4540 HB3 ASN 283 -1.789 25.719 19.352 1.00 0.00 H +ATOM 4541 HD21 ASN 283 -4.510 23.487 19.232 1.00 0.00 H +ATOM 4542 HD22 ASN 283 -5.539 24.379 20.331 1.00 0.00 H +ATOM 4543 N PRO 284 -1.406 26.092 15.475 1.00 0.00 N +ATOM 4544 CA PRO 284 -0.371 25.794 14.473 1.00 0.00 C +ATOM 4545 C PRO 284 1.066 25.919 14.984 1.00 0.00 C +ATOM 4546 O PRO 284 1.952 25.230 14.480 1.00 0.00 O +ATOM 4547 CB PRO 284 -0.640 26.832 13.376 1.00 0.00 C +ATOM 4548 CG PRO 284 -2.070 27.211 13.555 1.00 0.00 C +ATOM 4549 CD PRO 284 -2.294 27.180 15.034 1.00 0.00 C +ATOM 4550 HA PRO 284 -0.568 24.806 14.068 1.00 0.00 H +ATOM 4551 HB2 PRO 284 -0.018 27.716 13.530 1.00 0.00 H +ATOM 4552 HB3 PRO 284 -0.458 26.417 12.384 1.00 0.00 H +ATOM 4553 HG2 PRO 284 -2.280 28.197 13.140 1.00 0.00 H +ATOM 4554 HG3 PRO 284 -2.706 26.462 13.079 1.00 0.00 H +ATOM 4555 HD2 PRO 284 -1.976 28.121 15.485 1.00 0.00 H +ATOM 4556 HD3 PRO 284 -3.346 26.993 15.230 1.00 0.00 H +ATOM 4557 N HIP 285 1.298 26.784 15.963 1.00 0.00 N +ATOM 4558 CA HIP 285 2.638 26.929 16.515 1.00 0.00 C +ATOM 4559 C HIP 285 2.992 25.694 17.341 1.00 0.00 C +ATOM 4560 O HIP 285 4.163 25.337 17.476 1.00 0.00 O +ATOM 4561 CB HIP 285 2.743 28.213 17.345 1.00 0.00 C +ATOM 4562 CG HIP 285 2.941 29.449 16.517 1.00 0.00 C +ATOM 4563 CD2 HIP 285 3.862 29.749 15.570 1.00 0.00 C +ATOM 4564 ND1 HIP 285 2.131 30.559 16.627 1.00 0.00 N1+ +ATOM 4565 CE1 HIP 285 2.541 31.487 15.780 1.00 0.00 C +ATOM 4566 NE2 HIP 285 3.592 31.023 15.128 1.00 0.00 N +ATOM 4567 H HIP 285 0.545 27.337 16.344 1.00 0.00 H +ATOM 4568 HA HIP 285 3.360 26.988 15.698 1.00 0.00 H +ATOM 4569 HB2 HIP 285 1.860 28.319 17.978 1.00 0.00 H +ATOM 4570 HB3 HIP 285 3.610 28.129 18.003 1.00 0.00 H +ATOM 4571 HD1 HIP 285 1.354 30.655 17.267 1.00 0.00 H +ATOM 4572 HD2 HIP 285 4.664 29.107 15.233 1.00 0.00 H +ATOM 4573 HE1 HIP 285 2.100 32.468 15.654 1.00 0.00 H +ATOM 4574 HE2 HIP 285 4.119 31.521 14.422 1.00 0.00 H +ATOM 4575 N VAL 286 1.969 25.036 17.878 1.00 0.00 N +ATOM 4576 CA VAL 286 2.143 23.756 18.560 1.00 0.00 C +ATOM 4577 C VAL 286 2.378 22.658 17.526 1.00 0.00 C +ATOM 4578 O VAL 286 3.186 21.746 17.723 1.00 0.00 O +ATOM 4579 CB VAL 286 0.912 23.406 19.424 1.00 0.00 C +ATOM 4580 CG1 VAL 286 1.053 22.017 20.038 1.00 0.00 C +ATOM 4581 CG2 VAL 286 0.696 24.465 20.497 1.00 0.00 C +ATOM 4582 H VAL 286 1.027 25.371 17.741 1.00 0.00 H +ATOM 4583 HA VAL 286 3.018 23.809 19.211 1.00 0.00 H +ATOM 4584 HB VAL 286 0.016 23.357 18.822 1.00 0.00 H +ATOM 4585 HG11 VAL 286 0.389 21.947 20.890 1.00 0.00 H +ATOM 4586 HG12 VAL 286 0.793 21.251 19.311 1.00 0.00 H +ATOM 4587 HG13 VAL 286 2.069 21.852 20.371 1.00 0.00 H +ATOM 4588 HG21 VAL 286 -0.182 24.215 21.093 1.00 0.00 H +ATOM 4589 HG22 VAL 286 1.564 24.510 21.155 1.00 0.00 H +ATOM 4590 HG23 VAL 286 0.537 25.444 20.048 1.00 0.00 H +ATOM 4591 N LEU 287 1.659 22.768 16.415 1.00 0.00 N +ATOM 4592 CA LEU 287 1.790 21.847 15.300 1.00 0.00 C +ATOM 4593 C LEU 287 3.185 21.932 14.688 1.00 0.00 C +ATOM 4594 O LEU 287 3.776 20.915 14.324 1.00 0.00 O +ATOM 4595 CB LEU 287 0.705 22.147 14.258 1.00 0.00 C +ATOM 4596 CG LEU 287 0.739 21.557 12.846 1.00 0.00 C +ATOM 4597 CD1 LEU 287 1.021 20.075 12.863 1.00 0.00 C +ATOM 4598 CD2 LEU 287 -0.594 21.823 12.160 1.00 0.00 C +ATOM 4599 H LEU 287 0.990 23.520 16.331 1.00 0.00 H +ATOM 4600 HA LEU 287 1.655 20.827 15.658 1.00 0.00 H +ATOM 4601 HB2 LEU 287 -0.215 21.824 14.725 1.00 0.00 H +ATOM 4602 HB3 LEU 287 0.651 23.214 14.129 1.00 0.00 H +ATOM 4603 HG LEU 287 1.532 22.051 12.283 1.00 0.00 H +ATOM 4604 HD11 LEU 287 0.171 19.538 13.282 1.00 0.00 H +ATOM 4605 HD12 LEU 287 1.171 19.732 11.839 1.00 0.00 H +ATOM 4606 HD13 LEU 287 1.900 19.812 13.435 1.00 0.00 H +ATOM 4607 HD21 LEU 287 -0.561 21.451 11.135 1.00 0.00 H +ATOM 4608 HD22 LEU 287 -1.403 21.320 12.690 1.00 0.00 H +ATOM 4609 HD23 LEU 287 -0.796 22.895 12.137 1.00 0.00 H +ATOM 4610 N GLN 288 3.710 23.150 14.595 1.00 0.00 N +ATOM 4611 CA GLN 288 5.039 23.394 14.034 1.00 0.00 C +ATOM 4612 C GLN 288 6.118 22.722 14.877 1.00 0.00 C +ATOM 4613 O GLN 288 6.945 21.962 14.365 1.00 0.00 O +ATOM 4614 CB GLN 288 5.294 24.904 13.936 1.00 0.00 C +ATOM 4615 CG GLN 288 6.538 25.315 13.156 1.00 0.00 C +ATOM 4616 CD GLN 288 6.663 26.828 13.014 1.00 0.00 C +ATOM 4617 NE2 GLN 288 7.383 27.269 11.989 1.00 0.00 N +ATOM 4618 OE1 GLN 288 6.109 27.587 13.810 1.00 0.00 O +ATOM 4619 H GLN 288 3.181 23.943 14.921 1.00 0.00 H +ATOM 4620 HA GLN 288 5.069 22.973 13.028 1.00 0.00 H +ATOM 4621 HB2 GLN 288 4.437 25.353 13.432 1.00 0.00 H +ATOM 4622 HB3 GLN 288 5.344 25.327 14.940 1.00 0.00 H +ATOM 4623 HG2 GLN 288 7.417 24.939 13.674 1.00 0.00 H +ATOM 4624 HG3 GLN 288 6.501 24.861 12.165 1.00 0.00 H +ATOM 4625 HE21 GLN 288 7.850 26.607 11.387 1.00 0.00 H +ATOM 4626 HE22 GLN 288 7.527 28.259 11.872 1.00 0.00 H +ATOM 4627 N LYS 289 6.090 23.009 16.175 1.00 0.00 N +ATOM 4628 CA LYS 289 7.055 22.472 17.129 1.00 0.00 C +ATOM 4629 C LYS 289 7.051 20.944 17.118 1.00 0.00 C +ATOM 4630 O LYS 289 8.102 20.305 17.194 1.00 0.00 O +ATOM 4631 CB LYS 289 6.744 23.003 18.529 1.00 0.00 C +ATOM 4632 CG LYS 289 7.758 22.661 19.600 1.00 0.00 C +ATOM 4633 CD LYS 289 7.365 23.332 20.908 1.00 0.00 C +ATOM 4634 CE LYS 289 8.367 23.059 22.014 1.00 0.00 C +ATOM 4635 NZ LYS 289 7.957 23.732 23.278 1.00 0.00 N1+ +ATOM 4636 H LYS 289 5.386 23.645 16.524 1.00 0.00 H +ATOM 4637 HA LYS 289 8.050 22.815 16.838 1.00 0.00 H +ATOM 4638 HB2 LYS 289 6.679 24.091 18.461 1.00 0.00 H +ATOM 4639 HB3 LYS 289 5.764 22.634 18.838 1.00 0.00 H +ATOM 4640 HG2 LYS 289 7.794 21.581 19.746 1.00 0.00 H +ATOM 4641 HG3 LYS 289 8.744 23.013 19.292 1.00 0.00 H +ATOM 4642 HD2 LYS 289 7.320 24.411 20.748 1.00 0.00 H +ATOM 4643 HD3 LYS 289 6.383 23.003 21.219 1.00 0.00 H +ATOM 4644 HE2 LYS 289 8.424 21.982 22.181 1.00 0.00 H +ATOM 4645 HE3 LYS 289 9.349 23.422 21.708 1.00 0.00 H +ATOM 4646 HZ1 LYS 289 8.618 23.524 24.013 1.00 0.00 H +ATOM 4647 HZ2 LYS 289 7.919 24.731 23.138 1.00 0.00 H +ATOM 4648 HZ3 LYS 289 7.037 23.413 23.558 1.00 0.00 H +ATOM 4649 N ALA 290 5.857 20.371 17.008 1.00 0.00 N +ATOM 4650 CA ALA 290 5.689 18.925 16.946 1.00 0.00 C +ATOM 4651 C ALA 290 6.198 18.366 15.623 1.00 0.00 C +ATOM 4652 O ALA 290 6.867 17.333 15.596 1.00 0.00 O +ATOM 4653 CB ALA 290 4.237 18.563 17.147 1.00 0.00 C +ATOM 4654 H ALA 290 5.028 20.948 16.965 1.00 0.00 H +ATOM 4655 HA ALA 290 6.279 18.463 17.732 1.00 0.00 H +ATOM 4656 HB1 ALA 290 4.124 17.479 17.131 1.00 0.00 H +ATOM 4657 HB2 ALA 290 3.888 18.928 18.110 1.00 0.00 H +ATOM 4658 HB3 ALA 290 3.624 19.003 16.360 1.00 0.00 H +ATOM 4659 N ALA 291 5.877 19.052 14.529 1.00 0.00 N +ATOM 4660 CA ALA 291 6.322 18.631 13.203 1.00 0.00 C +ATOM 4661 C ALA 291 7.836 18.723 13.093 1.00 0.00 C +ATOM 4662 O ALA 291 8.475 17.877 12.463 1.00 0.00 O +ATOM 4663 CB ALA 291 5.659 19.468 12.123 1.00 0.00 C +ATOM 4664 H ALA 291 5.333 19.899 14.604 1.00 0.00 H +ATOM 4665 HA ALA 291 6.061 17.589 13.070 1.00 0.00 H +ATOM 4666 HB1 ALA 291 5.997 19.131 11.143 1.00 0.00 H +ATOM 4667 HB2 ALA 291 4.576 19.350 12.178 1.00 0.00 H +ATOM 4668 HB3 ALA 291 5.915 20.521 12.247 1.00 0.00 H +ATOM 4669 N GLU 292 8.400 19.756 13.717 1.00 0.00 N +ATOM 4670 CA GLU 292 9.850 19.949 13.752 1.00 0.00 C +ATOM 4671 C GLU 292 10.551 18.797 14.478 1.00 0.00 C +ATOM 4672 O GLU 292 11.574 18.297 14.011 1.00 0.00 O +ATOM 4673 CB GLU 292 10.194 21.287 14.413 1.00 0.00 C +ATOM 4674 CG GLU 292 10.515 22.399 13.414 1.00 0.00 C +ATOM 4675 CD GLU 292 10.411 23.797 14.010 1.00 0.00 C +ATOM 4676 OE1 GLU 292 10.843 23.991 15.166 1.00 0.00 O +ATOM 4677 OE2 GLU 292 9.891 24.702 13.317 1.00 0.00 O1- +ATOM 4678 H GLU 292 7.823 20.405 14.227 1.00 0.00 H +ATOM 4679 HA GLU 292 10.224 19.961 12.727 1.00 0.00 H +ATOM 4680 HB2 GLU 292 9.379 21.606 15.061 1.00 0.00 H +ATOM 4681 HB3 GLU 292 11.072 21.163 15.049 1.00 0.00 H +ATOM 4682 HG2 GLU 292 11.519 22.246 13.016 1.00 0.00 H +ATOM 4683 HG3 GLU 292 9.809 22.330 12.584 1.00 0.00 H +ATOM 4684 N GLU 293 9.995 18.372 15.610 1.00 0.00 N +ATOM 4685 CA GLU 293 10.527 17.211 16.313 1.00 0.00 C +ATOM 4686 C GLU 293 10.369 15.950 15.465 1.00 0.00 C +ATOM 4687 O GLU 293 11.248 15.083 15.455 1.00 0.00 O +ATOM 4688 CB GLU 293 9.841 17.022 17.671 1.00 0.00 C +ATOM 4689 CG GLU 293 10.430 15.872 18.491 1.00 0.00 C +ATOM 4690 CD GLU 293 9.674 15.598 19.781 1.00 0.00 C +ATOM 4691 OE1 GLU 293 8.449 15.375 19.718 1.00 0.00 O +ATOM 4692 OE2 GLU 293 10.307 15.604 20.860 1.00 0.00 O1- +ATOM 4693 H GLU 293 9.154 18.812 15.960 1.00 0.00 H +ATOM 4694 HA GLU 293 11.589 17.370 16.488 1.00 0.00 H +ATOM 4695 HB2 GLU 293 9.935 17.941 18.250 1.00 0.00 H +ATOM 4696 HB3 GLU 293 8.780 16.832 17.509 1.00 0.00 H +ATOM 4697 HG2 GLU 293 10.403 14.951 17.910 1.00 0.00 H +ATOM 4698 HG3 GLU 293 11.474 16.093 18.717 1.00 0.00 H +ATOM 4699 N ALA 294 9.250 15.851 14.752 1.00 0.00 N +ATOM 4700 CA ALA 294 8.987 14.691 13.905 1.00 0.00 C +ATOM 4701 C ALA 294 10.050 14.570 12.817 1.00 0.00 C +ATOM 4702 O ALA 294 10.621 13.498 12.606 1.00 0.00 O +ATOM 4703 CB ALA 294 7.601 14.783 13.288 1.00 0.00 C +ATOM 4704 H ALA 294 8.555 16.584 14.796 1.00 0.00 H +ATOM 4705 HA ALA 294 9.024 13.796 14.528 1.00 0.00 H +ATOM 4706 HB1 ALA 294 7.383 13.862 12.747 1.00 0.00 H +ATOM 4707 HB2 ALA 294 6.858 14.908 14.077 1.00 0.00 H +ATOM 4708 HB3 ALA 294 7.532 15.611 12.589 1.00 0.00 H +ATOM 4709 N ALA 295 10.312 15.686 12.144 1.00 0.00 N +ATOM 4710 CA ALA 295 11.325 15.759 11.100 1.00 0.00 C +ATOM 4711 C ALA 295 12.721 15.475 11.646 1.00 0.00 C +ATOM 4712 O ALA 295 13.519 14.778 11.018 1.00 0.00 O +ATOM 4713 CB ALA 295 11.288 17.126 10.439 1.00 0.00 C +ATOM 4714 H ALA 295 9.809 16.531 12.376 1.00 0.00 H +ATOM 4715 HA ALA 295 11.094 15.008 10.343 1.00 0.00 H +ATOM 4716 HB1 ALA 295 10.291 17.313 10.036 1.00 0.00 H +ATOM 4717 HB2 ALA 295 11.532 17.905 11.164 1.00 0.00 H +ATOM 4718 HB3 ALA 295 12.010 17.158 9.622 1.00 0.00 H +ATOM 4719 N ARG 296 13.001 16.019 12.826 1.00 0.00 N +ATOM 4720 CA ARG 296 14.312 15.899 13.453 1.00 0.00 C +ATOM 4721 C ARG 296 14.655 14.463 13.854 1.00 0.00 C +ATOM 4722 O ARG 296 15.804 14.040 13.741 1.00 0.00 O +ATOM 4723 CB ARG 296 14.378 16.825 14.674 1.00 0.00 C +ATOM 4724 CG ARG 296 15.547 16.586 15.618 1.00 0.00 C +ATOM 4725 CD ARG 296 15.758 17.788 16.527 1.00 0.00 C +ATOM 4726 NE ARG 296 14.500 18.336 17.033 1.00 0.00 N +ATOM 4727 CZ ARG 296 13.979 18.051 18.225 1.00 0.00 C +ATOM 4728 NH1 ARG 296 14.605 17.217 19.047 1.00 0.00 N1+ +ATOM 4729 NH2 ARG 296 12.828 18.602 18.596 1.00 0.00 N +ATOM 4730 H ARG 296 12.299 16.576 13.294 1.00 0.00 H +ATOM 4731 HA ARG 296 15.069 16.226 12.739 1.00 0.00 H +ATOM 4732 HB2 ARG 296 14.416 17.850 14.301 1.00 0.00 H +ATOM 4733 HB3 ARG 296 13.457 16.701 15.244 1.00 0.00 H +ATOM 4734 HG2 ARG 296 15.346 15.704 16.229 1.00 0.00 H +ATOM 4735 HG3 ARG 296 16.462 16.424 15.046 1.00 0.00 H +ATOM 4736 HD2 ARG 296 16.439 17.522 17.335 1.00 0.00 H +ATOM 4737 HD3 ARG 296 16.242 18.570 15.941 1.00 0.00 H +ATOM 4738 HE ARG 296 13.989 18.959 16.424 1.00 0.00 H +ATOM 4739 HH11 ARG 296 14.196 16.984 19.939 1.00 0.00 H +ATOM 4740 HH12 ARG 296 15.463 16.776 18.754 1.00 0.00 H +ATOM 4741 HH21 ARG 296 12.423 18.366 19.489 1.00 0.00 H +ATOM 4742 HH22 ARG 296 12.338 19.224 17.970 1.00 0.00 H +ATOM 4743 N VAL 297 13.655 13.711 14.306 1.00 0.00 N +ATOM 4744 CA VAL 297 13.891 12.377 14.855 1.00 0.00 C +ATOM 4745 C VAL 297 13.718 11.249 13.837 1.00 0.00 C +ATOM 4746 O VAL 297 14.559 10.354 13.743 1.00 0.00 O +ATOM 4747 CB VAL 297 12.956 12.100 16.044 1.00 0.00 C +ATOM 4748 CG1 VAL 297 13.155 10.678 16.561 1.00 0.00 C +ATOM 4749 CG2 VAL 297 13.187 13.124 17.148 1.00 0.00 C +ATOM 4750 H VAL 297 12.725 14.103 14.367 1.00 0.00 H +ATOM 4751 HA VAL 297 14.913 12.322 15.232 1.00 0.00 H +ATOM 4752 HB VAL 297 11.926 12.200 15.703 1.00 0.00 H +ATOM 4753 HG11 VAL 297 12.581 10.549 17.478 1.00 0.00 H +ATOM 4754 HG12 VAL 297 12.790 9.941 15.846 1.00 0.00 H +ATOM 4755 HG13 VAL 297 14.209 10.495 16.775 1.00 0.00 H +ATOM 4756 HG21 VAL 297 12.482 12.958 17.962 1.00 0.00 H +ATOM 4757 HG22 VAL 297 14.199 13.015 17.540 1.00 0.00 H +ATOM 4758 HG23 VAL 297 13.068 14.143 16.792 1.00 0.00 H +ATOM 4759 N LEU 298 12.624 11.292 13.085 1.00 0.00 N +ATOM 4760 CA LEU 298 12.307 10.231 12.135 1.00 0.00 C +ATOM 4761 C LEU 298 13.080 10.400 10.829 1.00 0.00 C +ATOM 4762 O LEU 298 12.579 10.987 9.867 1.00 0.00 O +ATOM 4763 CB LEU 298 10.802 10.198 11.869 1.00 0.00 C +ATOM 4764 CG LEU 298 9.937 9.981 13.113 1.00 0.00 C +ATOM 4765 CD1 LEU 298 8.460 10.119 12.776 1.00 0.00 C +ATOM 4766 CD2 LEU 298 10.225 8.618 13.728 1.00 0.00 C +ATOM 4767 H LEU 298 11.980 12.066 13.171 1.00 0.00 H +ATOM 4768 HA LEU 298 12.595 9.271 12.565 1.00 0.00 H +ATOM 4769 HB2 LEU 298 10.516 11.154 11.432 1.00 0.00 H +ATOM 4770 HB3 LEU 298 10.586 9.413 11.142 1.00 0.00 H +ATOM 4771 HG LEU 298 10.166 10.746 13.854 1.00 0.00 H +ATOM 4772 HD11 LEU 298 7.860 9.986 13.676 1.00 0.00 H +ATOM 4773 HD12 LEU 298 8.260 11.112 12.372 1.00 0.00 H +ATOM 4774 HD13 LEU 298 8.173 9.368 12.040 1.00 0.00 H +ATOM 4775 HD21 LEU 298 9.484 8.381 14.492 1.00 0.00 H +ATOM 4776 HD22 LEU 298 10.217 7.854 12.955 1.00 0.00 H +ATOM 4777 HD23 LEU 298 11.205 8.639 14.198 1.00 0.00 H +ATOM 4778 N VAL 299 14.300 9.870 10.808 1.00 0.00 N +ATOM 4779 CA VAL 299 15.231 10.081 9.702 1.00 0.00 C +ATOM 4780 C VAL 299 15.290 8.903 8.731 1.00 0.00 C +ATOM 4781 O VAL 299 15.734 9.055 7.594 1.00 0.00 O +ATOM 4782 CB VAL 299 16.657 10.355 10.228 1.00 0.00 C +ATOM 4783 CG1 VAL 299 16.692 11.651 11.030 1.00 0.00 C +ATOM 4784 CG2 VAL 299 17.149 9.186 11.069 1.00 0.00 C +ATOM 4785 H VAL 299 14.655 9.427 11.644 1.00 0.00 H +ATOM 4786 HA VAL 299 14.922 10.957 9.130 1.00 0.00 H +ATOM 4787 HB VAL 299 17.327 10.472 9.375 1.00 0.00 H +ATOM 4788 HG11 VAL 299 17.717 11.865 11.333 1.00 0.00 H +ATOM 4789 HG12 VAL 299 16.333 12.476 10.414 1.00 0.00 H +ATOM 4790 HG13 VAL 299 16.074 11.580 11.924 1.00 0.00 H +ATOM 4791 HG21 VAL 299 18.192 9.360 11.335 1.00 0.00 H +ATOM 4792 HG22 VAL 299 16.582 9.117 11.992 1.00 0.00 H +ATOM 4793 HG23 VAL 299 17.106 8.244 10.525 1.00 0.00 H +ATOM 4794 N ASP 300 14.851 7.733 9.184 1.00 0.00 N +ATOM 4795 CA ASP 300 14.806 6.542 8.340 1.00 0.00 C +ATOM 4796 C ASP 300 13.466 6.469 7.606 1.00 0.00 C +ATOM 4797 O ASP 300 12.503 7.115 8.021 1.00 0.00 O +ATOM 4798 CB ASP 300 15.033 5.281 9.180 1.00 0.00 C +ATOM 4799 CG ASP 300 16.459 5.163 9.681 1.00 0.00 C +ATOM 4800 OD1 ASP 300 17.342 5.858 9.137 1.00 0.00 O +ATOM 4801 OD2 ASP 300 16.696 4.368 10.615 1.00 0.00 O1- +ATOM 4802 H ASP 300 14.497 7.660 10.125 1.00 0.00 H +ATOM 4803 HA ASP 300 15.606 6.606 7.604 1.00 0.00 H +ATOM 4804 HB2 ASP 300 14.352 5.295 10.033 1.00 0.00 H +ATOM 4805 HB3 ASP 300 14.807 4.390 8.596 1.00 0.00 H +ATOM 4806 N PRO 301 13.407 5.698 6.502 1.00 0.00 N +ATOM 4807 CA PRO 301 12.177 5.512 5.717 1.00 0.00 C +ATOM 4808 C PRO 301 10.950 5.143 6.556 1.00 0.00 C +ATOM 4809 O PRO 301 9.872 5.695 6.328 1.00 0.00 O +ATOM 4810 CB PRO 301 12.548 4.370 4.773 1.00 0.00 C +ATOM 4811 CG PRO 301 14.001 4.556 4.546 1.00 0.00 C +ATOM 4812 CD PRO 301 14.563 5.051 5.852 1.00 0.00 C +ATOM 4813 HA PRO 301 11.979 6.418 5.142 1.00 0.00 H +ATOM 4814 HB2 PRO 301 12.370 3.398 5.235 1.00 0.00 H +ATOM 4815 HB3 PRO 301 12.016 4.467 3.832 1.00 0.00 H +ATOM 4816 HG2 PRO 301 14.479 3.626 4.235 1.00 0.00 H +ATOM 4817 HG3 PRO 301 14.149 5.322 3.782 1.00 0.00 H +ATOM 4818 HD2 PRO 301 14.907 4.203 6.443 1.00 0.00 H +ATOM 4819 HD3 PRO 301 15.375 5.755 5.667 1.00 0.00 H +ATOM 4820 N VAL 302 11.118 4.216 7.498 1.00 0.00 N +ATOM 4821 CA VAL 302 10.077 3.883 8.471 1.00 0.00 C +ATOM 4822 C VAL 302 10.644 3.962 9.888 1.00 0.00 C +ATOM 4823 O VAL 302 11.812 3.643 10.108 1.00 0.00 O +ATOM 4824 CB VAL 302 9.484 2.474 8.232 1.00 0.00 C +ATOM 4825 CG1 VAL 302 8.606 2.465 6.989 1.00 0.00 C +ATOM 4826 CG2 VAL 302 10.588 1.435 8.125 1.00 0.00 C +ATOM 4827 H VAL 302 12.031 3.803 7.631 1.00 0.00 H +ATOM 4828 HA VAL 302 9.274 4.600 8.352 1.00 0.00 H +ATOM 4829 HB VAL 302 8.857 2.227 9.086 1.00 0.00 H +ATOM 4830 HG11 VAL 302 7.856 3.253 7.059 1.00 0.00 H +ATOM 4831 HG12 VAL 302 9.205 2.613 6.090 1.00 0.00 H +ATOM 4832 HG13 VAL 302 8.083 1.512 6.924 1.00 0.00 H +ATOM 4833 HG21 VAL 302 10.133 0.444 8.063 1.00 0.00 H +ATOM 4834 HG22 VAL 302 11.184 1.588 7.223 1.00 0.00 H +ATOM 4835 HG23 VAL 302 11.240 1.445 8.999 1.00 0.00 H +ATOM 4836 N PRO 303 9.819 4.389 10.856 1.00 0.00 N +ATOM 4837 CA PRO 303 10.303 4.574 12.230 1.00 0.00 C +ATOM 4838 C PRO 303 10.733 3.276 12.914 1.00 0.00 C +ATOM 4839 O PRO 303 10.123 2.227 12.709 1.00 0.00 O +ATOM 4840 CB PRO 303 9.092 5.184 12.949 1.00 0.00 C +ATOM 4841 CG PRO 303 8.261 5.780 11.858 1.00 0.00 C +ATOM 4842 CD PRO 303 8.428 4.844 10.701 1.00 0.00 C +ATOM 4843 HA PRO 303 11.122 5.294 12.223 1.00 0.00 H +ATOM 4844 HB2 PRO 303 8.515 4.393 13.431 1.00 0.00 H +ATOM 4845 HB3 PRO 303 9.388 5.915 13.698 1.00 0.00 H +ATOM 4846 HG2 PRO 303 7.220 5.878 12.146 1.00 0.00 H +ATOM 4847 HG3 PRO 303 8.659 6.758 11.586 1.00 0.00 H +ATOM 4848 HD2 PRO 303 7.747 3.997 10.794 1.00 0.00 H +ATOM 4849 HD3 PRO 303 8.241 5.399 9.785 1.00 0.00 H +ATOM 4850 N SER 304 11.791 3.358 13.714 1.00 0.00 N +ATOM 4851 CA SER 304 12.219 2.236 14.540 1.00 0.00 C +ATOM 4852 C SER 304 11.564 2.359 15.909 1.00 0.00 C +ATOM 4853 O SER 304 11.015 3.411 16.244 1.00 0.00 O +ATOM 4854 CB SER 304 13.742 2.200 14.671 1.00 0.00 C +ATOM 4855 OG SER 304 14.218 3.347 15.355 1.00 0.00 O +ATOM 4856 H SER 304 12.279 4.238 13.805 1.00 0.00 H +ATOM 4857 HA SER 304 11.907 1.296 14.084 1.00 0.00 H +ATOM 4858 HB2 SER 304 14.034 1.310 15.228 1.00 0.00 H +ATOM 4859 HB3 SER 304 14.194 2.156 13.679 1.00 0.00 H +ATOM 4860 HG SER 304 14.232 4.075 14.725 1.00 0.00 H +ATOM 4861 N TYR 305 11.616 1.289 16.695 1.00 0.00 N +ATOM 4862 CA TYR 305 10.999 1.292 18.017 1.00 0.00 C +ATOM 4863 C TYR 305 11.615 2.371 18.894 1.00 0.00 C +ATOM 4864 O TYR 305 10.907 3.100 19.586 1.00 0.00 O +ATOM 4865 CB TYR 305 11.139 -0.079 18.677 1.00 0.00 C +ATOM 4866 CG TYR 305 10.478 -0.196 20.035 1.00 0.00 C +ATOM 4867 CD1 TYR 305 11.185 0.070 21.199 1.00 0.00 C +ATOM 4868 CD2 TYR 305 9.153 -0.589 20.153 1.00 0.00 C +ATOM 4869 CE1 TYR 305 10.591 -0.042 22.441 1.00 0.00 C +ATOM 4870 CE2 TYR 305 8.550 -0.706 21.394 1.00 0.00 C +ATOM 4871 CZ TYR 305 9.274 -0.431 22.534 1.00 0.00 C +ATOM 4872 OH TYR 305 8.678 -0.544 23.769 1.00 0.00 O +ATOM 4873 H TYR 305 12.050 0.441 16.362 1.00 0.00 H +ATOM 4874 HA TYR 305 9.936 1.509 17.907 1.00 0.00 H +ATOM 4875 HB2 TYR 305 10.696 -0.825 18.015 1.00 0.00 H +ATOM 4876 HB3 TYR 305 12.198 -0.324 18.776 1.00 0.00 H +ATOM 4877 HD1 TYR 305 12.220 0.374 21.140 1.00 0.00 H +ATOM 4878 HD2 TYR 305 8.574 -0.770 19.266 1.00 0.00 H +ATOM 4879 HE1 TYR 305 11.166 0.158 23.331 1.00 0.00 H +ATOM 4880 HE2 TYR 305 7.515 -1.007 21.459 1.00 0.00 H +ATOM 4881 HH TYR 305 7.812 -0.936 23.710 1.00 0.00 H +ATOM 4882 N LYS 306 12.940 2.471 18.849 1.00 0.00 N +ATOM 4883 CA LYS 306 13.666 3.459 19.636 1.00 0.00 C +ATOM 4884 C LYS 306 13.275 4.877 19.234 1.00 0.00 C +ATOM 4885 O LYS 306 13.064 5.740 20.091 1.00 0.00 O +ATOM 4886 CB LYS 306 15.175 3.261 19.481 1.00 0.00 C +ATOM 4887 CG LYS 306 16.004 4.376 20.094 1.00 0.00 C +ATOM 4888 CD LYS 306 17.490 4.224 19.802 1.00 0.00 C +ATOM 4889 CE LYS 306 18.104 3.076 20.585 1.00 0.00 C +ATOM 4890 NZ LYS 306 19.584 3.041 20.430 1.00 0.00 N1+ +ATOM 4891 H LYS 306 13.466 1.859 18.242 1.00 0.00 H +ATOM 4892 HA LYS 306 13.407 3.329 20.688 1.00 0.00 H +ATOM 4893 HB2 LYS 306 15.449 2.309 19.938 1.00 0.00 H +ATOM 4894 HB3 LYS 306 15.408 3.206 18.416 1.00 0.00 H +ATOM 4895 HG2 LYS 306 15.703 5.321 19.653 1.00 0.00 H +ATOM 4896 HG3 LYS 306 15.835 4.421 21.171 1.00 0.00 H +ATOM 4897 HD2 LYS 306 17.647 4.073 18.733 1.00 0.00 H +ATOM 4898 HD3 LYS 306 17.995 5.144 20.096 1.00 0.00 H +ATOM 4899 HE2 LYS 306 17.863 3.206 21.641 1.00 0.00 H +ATOM 4900 HE3 LYS 306 17.678 2.133 20.241 1.00 0.00 H +ATOM 4901 HZ1 LYS 306 19.975 2.320 21.022 1.00 0.00 H +ATOM 4902 HZ2 LYS 306 19.827 2.846 19.468 1.00 0.00 H +ATOM 4903 HZ3 LYS 306 19.975 3.936 20.693 1.00 0.00 H +ATOM 4904 N GLN 307 13.171 5.107 17.927 1.00 0.00 N +ATOM 4905 CA GLN 307 12.843 6.429 17.398 1.00 0.00 C +ATOM 4906 C GLN 307 11.488 6.938 17.887 1.00 0.00 C +ATOM 4907 O GLN 307 11.327 8.130 18.158 1.00 0.00 O +ATOM 4908 CB GLN 307 12.872 6.411 15.869 1.00 0.00 C +ATOM 4909 CG GLN 307 14.261 6.592 15.283 1.00 0.00 C +ATOM 4910 CD GLN 307 14.269 6.538 13.769 1.00 0.00 C +ATOM 4911 NE2 GLN 307 15.038 7.426 13.148 1.00 0.00 N +ATOM 4912 OE1 GLN 307 13.592 5.709 13.163 1.00 0.00 O +ATOM 4913 H GLN 307 13.341 4.362 17.266 1.00 0.00 H +ATOM 4914 HA GLN 307 13.595 7.138 17.746 1.00 0.00 H +ATOM 4915 HB2 GLN 307 12.423 5.489 15.505 1.00 0.00 H +ATOM 4916 HB3 GLN 307 12.264 7.237 15.507 1.00 0.00 H +ATOM 4917 HG2 GLN 307 14.642 7.562 15.609 1.00 0.00 H +ATOM 4918 HG3 GLN 307 14.938 5.832 15.670 1.00 0.00 H +ATOM 4919 HE21 GLN 307 15.544 8.120 13.679 1.00 0.00 H +ATOM 4920 HE22 GLN 307 15.141 7.374 12.146 1.00 0.00 H +ATOM 4921 N VAL 308 10.516 6.039 18.001 1.00 0.00 N +ATOM 4922 CA VAL 308 9.201 6.432 18.486 1.00 0.00 C +ATOM 4923 C VAL 308 9.320 6.937 19.921 1.00 0.00 C +ATOM 4924 O VAL 308 8.760 7.974 20.274 1.00 0.00 O +ATOM 4925 CB VAL 308 8.185 5.269 18.413 1.00 0.00 C +ATOM 4926 CG1 VAL 308 6.823 5.715 18.926 1.00 0.00 C +ATOM 4927 CG2 VAL 308 8.065 4.762 16.988 1.00 0.00 C +ATOM 4928 H VAL 308 10.676 5.075 17.744 1.00 0.00 H +ATOM 4929 HA VAL 308 8.833 7.248 17.864 1.00 0.00 H +ATOM 4930 HB VAL 308 8.533 4.448 19.039 1.00 0.00 H +ATOM 4931 HG11 VAL 308 6.102 4.906 18.810 1.00 0.00 H +ATOM 4932 HG12 VAL 308 6.870 5.971 19.984 1.00 0.00 H +ATOM 4933 HG13 VAL 308 6.474 6.581 18.362 1.00 0.00 H +ATOM 4934 HG21 VAL 308 7.206 4.096 16.929 1.00 0.00 H +ATOM 4935 HG22 VAL 308 7.901 5.595 16.302 1.00 0.00 H +ATOM 4936 HG23 VAL 308 8.952 4.233 16.701 1.00 0.00 H +ATOM 4937 N LYS 309 10.084 6.219 20.738 1.00 0.00 N +ATOM 4938 CA LYS 309 10.228 6.568 22.148 1.00 0.00 C +ATOM 4939 C LYS 309 11.033 7.857 22.345 1.00 0.00 C +ATOM 4940 O LYS 309 11.076 8.409 23.445 1.00 0.00 O +ATOM 4941 CB LYS 309 10.871 5.409 22.913 1.00 0.00 C +ATOM 4942 CG LYS 309 9.915 4.251 23.179 1.00 0.00 C +ATOM 4943 CD LYS 309 10.518 3.249 24.146 1.00 0.00 C +ATOM 4944 CE LYS 309 9.450 2.353 24.757 1.00 0.00 C +ATOM 4945 NZ LYS 309 10.038 1.371 25.717 1.00 0.00 N1+ +ATOM 4946 H LYS 309 10.546 5.388 20.395 1.00 0.00 H +ATOM 4947 HA LYS 309 9.236 6.749 22.564 1.00 0.00 H +ATOM 4948 HB2 LYS 309 11.748 5.047 22.374 1.00 0.00 H +ATOM 4949 HB3 LYS 309 11.208 5.791 23.878 1.00 0.00 H +ATOM 4950 HG2 LYS 309 9.003 4.655 23.620 1.00 0.00 H +ATOM 4951 HG3 LYS 309 9.658 3.752 22.243 1.00 0.00 H +ATOM 4952 HD2 LYS 309 11.259 2.645 23.621 1.00 0.00 H +ATOM 4953 HD3 LYS 309 11.013 3.781 24.960 1.00 0.00 H +ATOM 4954 HE2 LYS 309 8.716 2.971 25.276 1.00 0.00 H +ATOM 4955 HE3 LYS 309 8.944 1.820 23.952 1.00 0.00 H +ATOM 4956 HZ1 LYS 309 9.327 0.715 26.010 1.00 0.00 H +ATOM 4957 HZ2 LYS 309 10.786 0.861 25.270 1.00 0.00 H +ATOM 4958 HZ3 LYS 309 10.403 1.853 26.527 1.00 0.00 H +ATOM 4959 N GLN 310 11.650 8.339 21.270 1.00 0.00 N +ATOM 4960 CA GLN 310 12.412 9.583 21.308 1.00 0.00 C +ATOM 4961 C GLN 310 11.544 10.793 20.943 1.00 0.00 C +ATOM 4962 O GLN 310 11.999 11.933 20.999 1.00 0.00 O +ATOM 4963 CB GLN 310 13.616 9.495 20.366 1.00 0.00 C +ATOM 4964 CG GLN 310 14.666 8.466 20.776 1.00 0.00 C +ATOM 4965 CD GLN 310 15.760 8.299 19.732 1.00 0.00 C +ATOM 4966 NE2 GLN 310 16.836 7.609 20.100 1.00 0.00 N +ATOM 4967 OE1 GLN 310 15.636 8.787 18.608 1.00 0.00 O +ATOM 4968 H GLN 310 11.579 7.856 20.386 1.00 0.00 H +ATOM 4969 HA GLN 310 12.794 9.748 22.316 1.00 0.00 H +ATOM 4970 HB2 GLN 310 13.250 9.255 19.371 1.00 0.00 H +ATOM 4971 HB3 GLN 310 14.104 10.470 20.318 1.00 0.00 H +ATOM 4972 HG2 GLN 310 15.130 8.819 21.698 1.00 0.00 H +ATOM 4973 HG3 GLN 310 14.223 7.511 21.011 1.00 0.00 H +ATOM 4974 HE21 GLN 310 16.912 7.256 21.041 1.00 0.00 H +ATOM 4975 HE22 GLN 310 17.594 7.512 19.442 1.00 0.00 H +ATOM 4976 N LEU 311 10.294 10.540 20.569 1.00 0.00 N +ATOM 4977 CA LEU 311 9.366 11.613 20.220 1.00 0.00 C +ATOM 4978 C LEU 311 8.673 12.170 21.463 1.00 0.00 C +ATOM 4979 O LEU 311 7.447 12.103 21.583 1.00 0.00 O +ATOM 4980 CB LEU 311 8.322 11.110 19.216 1.00 0.00 C +ATOM 4981 CG LEU 311 8.843 10.664 17.848 1.00 0.00 C +ATOM 4982 CD1 LEU 311 7.746 9.995 17.034 1.00 0.00 C +ATOM 4983 CD2 LEU 311 9.423 11.844 17.088 1.00 0.00 C +ATOM 4984 H LEU 311 9.959 9.588 20.519 1.00 0.00 H +ATOM 4985 HA LEU 311 9.914 12.437 19.762 1.00 0.00 H +ATOM 4986 HB2 LEU 311 7.759 10.296 19.668 1.00 0.00 H +ATOM 4987 HB3 LEU 311 7.645 11.931 19.018 1.00 0.00 H +ATOM 4988 HG LEU 311 9.632 9.934 17.993 1.00 0.00 H +ATOM 4989 HD11 LEU 311 8.134 9.706 16.059 1.00 0.00 H +ATOM 4990 HD12 LEU 311 7.411 9.094 17.544 1.00 0.00 H +ATOM 4991 HD13 LEU 311 6.904 10.676 16.900 1.00 0.00 H +ATOM 4992 HD21 LEU 311 9.751 11.520 16.102 1.00 0.00 H +ATOM 4993 HD22 LEU 311 8.672 12.626 16.970 1.00 0.00 H +ATOM 4994 HD23 LEU 311 10.281 12.250 17.619 1.00 0.00 H +ATOM 4995 N LYS 312 9.465 12.727 22.375 1.00 0.00 N +ATOM 4996 CA LYS 312 8.971 13.182 23.674 1.00 0.00 C +ATOM 4997 C LYS 312 7.827 14.195 23.567 1.00 0.00 C +ATOM 4998 O LYS 312 6.817 14.077 24.266 1.00 0.00 O +ATOM 4999 CB LYS 312 10.121 13.788 24.488 1.00 0.00 C +ATOM 5000 CG LYS 312 11.315 12.848 24.684 1.00 0.00 C +ATOM 5001 CD LYS 312 11.049 11.783 25.744 1.00 0.00 C +ATOM 5002 CE LYS 312 10.984 12.403 27.138 1.00 0.00 C +ATOM 5003 NZ LYS 312 10.880 11.391 28.232 1.00 0.00 N1+ +ATOM 5004 H LYS 312 10.456 12.794 22.187 1.00 0.00 H +ATOM 5005 HA LYS 312 8.585 12.315 24.209 1.00 0.00 H +ATOM 5006 HB2 LYS 312 10.484 14.668 23.954 1.00 0.00 H +ATOM 5007 HB3 LYS 312 9.743 14.132 25.451 1.00 0.00 H +ATOM 5008 HG2 LYS 312 11.589 12.364 23.748 1.00 0.00 H +ATOM 5009 HG3 LYS 312 12.174 13.441 25.000 1.00 0.00 H +ATOM 5010 HD2 LYS 312 10.123 11.250 25.525 1.00 0.00 H +ATOM 5011 HD3 LYS 312 11.871 11.066 25.719 1.00 0.00 H +ATOM 5012 HE2 LYS 312 11.889 12.993 27.293 1.00 0.00 H +ATOM 5013 HE3 LYS 312 10.126 13.075 27.193 1.00 0.00 H +ATOM 5014 HZ1 LYS 312 9.999 10.901 28.158 1.00 0.00 H +ATOM 5015 HZ2 LYS 312 11.637 10.726 28.156 1.00 0.00 H +ATOM 5016 HZ3 LYS 312 10.929 11.857 29.128 1.00 0.00 H +ATOM 5017 N TYR 313 7.980 15.182 22.690 1.00 0.00 N +ATOM 5018 CA TYR 313 6.993 16.252 22.578 1.00 0.00 C +ATOM 5019 C TYR 313 5.727 15.780 21.862 1.00 0.00 C +ATOM 5020 O TYR 313 4.641 16.309 22.093 1.00 0.00 O +ATOM 5021 CB TYR 313 7.593 17.460 21.857 1.00 0.00 C +ATOM 5022 CG TYR 313 6.673 18.659 21.787 1.00 0.00 C +ATOM 5023 CD1 TYR 313 6.466 19.465 22.900 1.00 0.00 C +ATOM 5024 CD2 TYR 313 6.016 18.990 20.608 1.00 0.00 C +ATOM 5025 CE1 TYR 313 5.627 20.564 22.844 1.00 0.00 C +ATOM 5026 CE2 TYR 313 5.174 20.087 20.542 1.00 0.00 C +ATOM 5027 CZ TYR 313 4.986 20.869 21.664 1.00 0.00 C +ATOM 5028 OH TYR 313 4.151 21.962 21.608 1.00 0.00 O +ATOM 5029 H TYR 313 8.805 15.224 22.105 1.00 0.00 H +ATOM 5030 HA TYR 313 6.723 16.570 23.582 1.00 0.00 H +ATOM 5031 HB2 TYR 313 8.501 17.758 22.383 1.00 0.00 H +ATOM 5032 HB3 TYR 313 7.874 17.234 20.844 1.00 0.00 H +ATOM 5033 HD1 TYR 313 6.970 19.226 23.824 1.00 0.00 H +ATOM 5034 HD2 TYR 313 6.143 18.361 19.745 1.00 0.00 H +ATOM 5035 HE1 TYR 313 5.483 21.175 23.721 1.00 0.00 H +ATOM 5036 HE2 TYR 313 4.666 20.337 19.625 1.00 0.00 H +ATOM 5037 HH TYR 313 4.153 22.475 22.424 1.00 0.00 H +ATOM 5038 N VAL 314 5.865 14.785 20.993 1.00 0.00 N +ATOM 5039 CA VAL 314 4.697 14.198 20.349 1.00 0.00 C +ATOM 5040 C VAL 314 3.909 13.430 21.411 1.00 0.00 C +ATOM 5041 O VAL 314 2.677 13.393 21.380 1.00 0.00 O +ATOM 5042 CB VAL 314 5.092 13.280 19.163 1.00 0.00 C +ATOM 5043 CG1 VAL 314 3.878 12.551 18.603 1.00 0.00 C +ATOM 5044 CG2 VAL 314 5.764 14.097 18.065 1.00 0.00 C +ATOM 5045 H VAL 314 6.784 14.419 20.777 1.00 0.00 H +ATOM 5046 HA VAL 314 4.062 14.997 19.964 1.00 0.00 H +ATOM 5047 HB VAL 314 5.768 12.524 19.538 1.00 0.00 H +ATOM 5048 HG11 VAL 314 4.176 11.926 17.760 1.00 0.00 H +ATOM 5049 HG12 VAL 314 3.414 11.910 19.350 1.00 0.00 H +ATOM 5050 HG13 VAL 314 3.154 13.286 18.256 1.00 0.00 H +ATOM 5051 HG21 VAL 314 5.098 14.891 17.725 1.00 0.00 H +ATOM 5052 HG22 VAL 314 6.687 14.536 18.414 1.00 0.00 H +ATOM 5053 HG23 VAL 314 6.001 13.450 17.220 1.00 0.00 H +ATOM 5054 N GLY 315 4.627 12.845 22.367 1.00 0.00 N +ATOM 5055 CA GLY 315 3.999 12.216 23.516 1.00 0.00 C +ATOM 5056 C GLY 315 3.293 13.242 24.383 1.00 0.00 C +ATOM 5057 O GLY 315 2.259 12.960 24.990 1.00 0.00 O +ATOM 5058 H GLY 315 5.637 12.880 22.329 1.00 0.00 H +ATOM 5059 HA2 GLY 315 3.284 11.465 23.179 1.00 0.00 H +ATOM 5060 HA3 GLY 315 4.773 11.729 24.109 1.00 0.00 H +ATOM 5061 N MET 316 3.854 14.445 24.437 1.00 0.00 N +ATOM 5062 CA MET 316 3.270 15.527 25.223 1.00 0.00 C +ATOM 5063 C MET 316 2.004 16.075 24.572 1.00 0.00 C +ATOM 5064 O MET 316 1.074 16.490 25.265 1.00 0.00 O +ATOM 5065 CB MET 316 4.292 16.649 25.423 1.00 0.00 C +ATOM 5066 CG MET 316 5.362 16.334 26.459 1.00 0.00 C +ATOM 5067 SD MET 316 6.786 17.438 26.365 1.00 0.00 S +ATOM 5068 CE MET 316 5.989 19.040 26.373 1.00 0.00 C +ATOM 5069 H MET 316 4.711 14.626 23.934 1.00 0.00 H +ATOM 5070 HA MET 316 2.995 15.144 26.207 1.00 0.00 H +ATOM 5071 HB2 MET 316 4.757 16.903 24.477 1.00 0.00 H +ATOM 5072 HB3 MET 316 3.751 17.530 25.769 1.00 0.00 H +ATOM 5073 HG2 MET 316 4.925 16.401 27.453 1.00 0.00 H +ATOM 5074 HG3 MET 316 5.718 15.315 26.313 1.00 0.00 H +ATOM 5075 HE1 MET 316 6.749 19.819 26.312 1.00 0.00 H +ATOM 5076 HE2 MET 316 5.307 19.140 25.530 1.00 0.00 H +ATOM 5077 HE3 MET 316 5.445 19.152 27.309 1.00 0.00 H +ATOM 5078 N VAL 317 1.975 16.084 23.242 1.00 0.00 N +ATOM 5079 CA VAL 317 0.783 16.491 22.507 1.00 0.00 C +ATOM 5080 C VAL 317 -0.363 15.540 22.830 1.00 0.00 C +ATOM 5081 O VAL 317 -1.498 15.964 23.052 1.00 0.00 O +ATOM 5082 CB VAL 317 1.020 16.510 20.976 1.00 0.00 C +ATOM 5083 CG1 VAL 317 -0.288 16.766 20.233 1.00 0.00 C +ATOM 5084 CG2 VAL 317 2.058 17.556 20.603 1.00 0.00 C +ATOM 5085 H VAL 317 2.778 15.766 22.717 1.00 0.00 H +ATOM 5086 HA VAL 317 0.497 17.494 22.827 1.00 0.00 H +ATOM 5087 HB VAL 317 1.397 15.535 20.669 1.00 0.00 H +ATOM 5088 HG11 VAL 317 -0.089 16.783 19.161 1.00 0.00 H +ATOM 5089 HG12 VAL 317 -1.013 15.970 20.406 1.00 0.00 H +ATOM 5090 HG13 VAL 317 -0.713 17.726 20.524 1.00 0.00 H +ATOM 5091 HG21 VAL 317 2.471 17.331 19.619 1.00 0.00 H +ATOM 5092 HG22 VAL 317 1.590 18.541 20.570 1.00 0.00 H +ATOM 5093 HG23 VAL 317 2.860 17.619 21.325 1.00 0.00 H +ATOM 5094 N LEU 318 -0.046 14.250 22.869 1.00 0.00 N +ATOM 5095 CA LEU 318 -1.035 13.217 23.150 1.00 0.00 C +ATOM 5096 C LEU 318 -1.601 13.315 24.565 1.00 0.00 C +ATOM 5097 O LEU 318 -2.820 13.297 24.751 1.00 0.00 O +ATOM 5098 CB LEU 318 -0.422 11.838 22.925 1.00 0.00 C +ATOM 5099 CG LEU 318 -0.141 11.568 21.453 1.00 0.00 C +ATOM 5100 CD1 LEU 318 0.611 10.267 21.276 1.00 0.00 C +ATOM 5101 CD2 LEU 318 -1.453 11.549 20.689 1.00 0.00 C +ATOM 5102 H LEU 318 0.903 13.962 22.672 1.00 0.00 H +ATOM 5103 HA LEU 318 -1.882 13.364 22.484 1.00 0.00 H +ATOM 5104 HB2 LEU 318 0.507 11.759 23.489 1.00 0.00 H +ATOM 5105 HB3 LEU 318 -1.106 11.076 23.303 1.00 0.00 H +ATOM 5106 HG LEU 318 0.469 12.364 21.035 1.00 0.00 H +ATOM 5107 HD11 LEU 318 0.796 10.094 20.218 1.00 0.00 H +ATOM 5108 HD12 LEU 318 1.563 10.349 21.796 1.00 0.00 H +ATOM 5109 HD13 LEU 318 0.041 9.440 21.698 1.00 0.00 H +ATOM 5110 HD21 LEU 318 -1.286 11.164 19.682 1.00 0.00 H +ATOM 5111 HD22 LEU 318 -2.172 10.902 21.188 1.00 0.00 H +ATOM 5112 HD23 LEU 318 -1.859 12.552 20.583 1.00 0.00 H +ATOM 5113 N ASN 319 -0.712 13.417 25.551 1.00 0.00 N +ATOM 5114 CA ASN 319 -1.115 13.523 26.950 1.00 0.00 C +ATOM 5115 C ASN 319 -1.984 14.752 27.199 1.00 0.00 C +ATOM 5116 O ASN 319 -2.940 14.700 27.972 1.00 0.00 O +ATOM 5117 CB ASN 319 0.118 13.548 27.858 1.00 0.00 C +ATOM 5118 CG ASN 319 0.672 12.157 28.132 1.00 0.00 C +ATOM 5119 ND2 ASN 319 1.960 11.965 27.863 1.00 0.00 N +ATOM 5120 OD1 ASN 319 -0.053 11.265 28.569 1.00 0.00 O +ATOM 5121 H ASN 319 0.274 13.418 25.331 1.00 0.00 H +ATOM 5122 HA ASN 319 -1.716 12.649 27.202 1.00 0.00 H +ATOM 5123 HB2 ASN 319 0.884 14.195 27.426 1.00 0.00 H +ATOM 5124 HB3 ASN 319 -0.162 13.974 28.822 1.00 0.00 H +ATOM 5125 HD21 ASN 319 2.364 11.056 28.021 1.00 0.00 H +ATOM 5126 HD22 ASN 319 2.507 12.712 27.463 1.00 0.00 H +ATOM 5127 N GLU 320 -1.656 15.852 26.530 1.00 0.00 N +ATOM 5128 CA GLU 320 -2.428 17.082 26.654 1.00 0.00 C +ATOM 5129 C GLU 320 -3.804 16.932 25.999 1.00 0.00 C +ATOM 5130 O GLU 320 -4.791 17.506 26.464 1.00 0.00 O +ATOM 5131 CB GLU 320 -1.659 18.255 26.039 1.00 0.00 C +ATOM 5132 CG GLU 320 -2.392 19.591 26.070 1.00 0.00 C +ATOM 5133 CD GLU 320 -2.558 20.151 27.469 1.00 0.00 C +ATOM 5134 OE1 GLU 320 -3.328 21.123 27.636 1.00 0.00 O +ATOM 5135 OE2 GLU 320 -1.915 19.630 28.403 1.00 0.00 O1- +ATOM 5136 H GLU 320 -0.848 15.855 25.922 1.00 0.00 H +ATOM 5137 HA GLU 320 -2.582 17.288 27.712 1.00 0.00 H +ATOM 5138 HB2 GLU 320 -0.704 18.353 26.553 1.00 0.00 H +ATOM 5139 HB3 GLU 320 -1.448 18.019 24.995 1.00 0.00 H +ATOM 5140 HG2 GLU 320 -1.818 20.309 25.483 1.00 0.00 H +ATOM 5141 HG3 GLU 320 -3.372 19.498 25.611 1.00 0.00 H +ATOM 5142 N ALA 321 -3.869 16.154 24.922 1.00 0.00 N +ATOM 5143 CA ALA 321 -5.145 15.835 24.288 1.00 0.00 C +ATOM 5144 C ALA 321 -5.978 14.946 25.204 1.00 0.00 C +ATOM 5145 O ALA 321 -7.200 15.080 25.280 1.00 0.00 O +ATOM 5146 CB ALA 321 -4.922 15.155 22.945 1.00 0.00 C +ATOM 5147 H ALA 321 -3.029 15.730 24.550 1.00 0.00 H +ATOM 5148 HA ALA 321 -5.693 16.762 24.113 1.00 0.00 H +ATOM 5149 HB1 ALA 321 -5.884 14.982 22.460 1.00 0.00 H +ATOM 5150 HB2 ALA 321 -4.318 15.798 22.304 1.00 0.00 H +ATOM 5151 HB3 ALA 321 -4.418 14.200 23.068 1.00 0.00 H +ATOM 5152 N LEU 322 -5.308 14.034 25.898 1.00 0.00 N +ATOM 5153 CA LEU 322 -5.977 13.176 26.861 1.00 0.00 C +ATOM 5154 C LEU 322 -6.408 13.979 28.078 1.00 0.00 C +ATOM 5155 O LEU 322 -7.363 13.616 28.761 1.00 0.00 O +ATOM 5156 CB LEU 322 -5.067 12.023 27.282 1.00 0.00 C +ATOM 5157 CG LEU 322 -4.984 10.857 26.297 1.00 0.00 C +ATOM 5158 CD1 LEU 322 -4.012 9.804 26.797 1.00 0.00 C +ATOM 5159 CD2 LEU 322 -6.366 10.257 26.073 1.00 0.00 C +ATOM 5160 H LEU 322 -4.306 13.955 25.792 1.00 0.00 H +ATOM 5161 HA LEU 322 -6.891 12.791 26.414 1.00 0.00 H +ATOM 5162 HB2 LEU 322 -4.064 12.408 27.460 1.00 0.00 H +ATOM 5163 HB3 LEU 322 -5.431 11.628 28.231 1.00 0.00 H +ATOM 5164 HG LEU 322 -4.588 11.238 25.366 1.00 0.00 H +ATOM 5165 HD11 LEU 322 -3.925 9.004 26.063 1.00 0.00 H +ATOM 5166 HD12 LEU 322 -3.028 10.250 26.948 1.00 0.00 H +ATOM 5167 HD13 LEU 322 -4.365 9.392 27.742 1.00 0.00 H +ATOM 5168 HD21 LEU 322 -6.273 9.336 25.497 1.00 0.00 H +ATOM 5169 HD22 LEU 322 -6.840 10.029 27.028 1.00 0.00 H +ATOM 5170 HD23 LEU 322 -7.001 10.931 25.500 1.00 0.00 H +ATOM 5171 N ARG 323 -5.702 15.072 28.346 1.00 0.00 N +ATOM 5172 CA ARG 323 -6.039 15.927 29.478 1.00 0.00 C +ATOM 5173 C ARG 323 -7.342 16.668 29.221 1.00 0.00 C +ATOM 5174 O ARG 323 -8.279 16.579 30.008 1.00 0.00 O +ATOM 5175 CB ARG 323 -4.920 16.927 29.769 1.00 0.00 C +ATOM 5176 CG ARG 323 -5.141 17.716 31.051 1.00 0.00 C +ATOM 5177 CD ARG 323 -4.125 18.838 31.221 1.00 0.00 C +ATOM 5178 NE ARG 323 -4.293 19.895 30.226 1.00 0.00 N +ATOM 5179 CZ ARG 323 -5.186 20.876 30.317 1.00 0.00 C +ATOM 5180 NH1 ARG 323 -6.001 20.938 31.360 1.00 0.00 N1+ +ATOM 5181 NH2 ARG 323 -5.267 21.794 29.365 1.00 0.00 N +ATOM 5182 H ARG 323 -4.910 15.318 27.768 1.00 0.00 H +ATOM 5183 HA ARG 323 -6.160 15.299 30.355 1.00 0.00 H +ATOM 5184 HB2 ARG 323 -3.975 16.392 29.852 1.00 0.00 H +ATOM 5185 HB3 ARG 323 -4.832 17.623 28.939 1.00 0.00 H +ATOM 5186 HG2 ARG 323 -6.115 18.190 30.992 1.00 0.00 H +ATOM 5187 HG3 ARG 323 -5.094 17.044 31.909 1.00 0.00 H +ATOM 5188 HD2 ARG 323 -4.221 19.256 32.224 1.00 0.00 H +ATOM 5189 HD3 ARG 323 -3.120 18.428 31.134 1.00 0.00 H +ATOM 5190 HE ARG 323 -3.660 19.900 29.435 1.00 0.00 H +ATOM 5191 HH11 ARG 323 -5.959 20.244 32.091 1.00 0.00 H +ATOM 5192 HH12 ARG 323 -6.682 21.680 31.412 1.00 0.00 H +ATOM 5193 HH21 ARG 323 -4.659 21.748 28.563 1.00 0.00 H +ATOM 5194 HH22 ARG 323 -5.936 22.548 29.432 1.00 0.00 H +ATOM 5195 N LEU 324 -7.400 17.394 28.110 1.00 0.00 N +ATOM 5196 CA LEU 324 -8.585 18.175 27.770 1.00 0.00 C +ATOM 5197 C LEU 324 -9.820 17.306 27.510 1.00 0.00 C +ATOM 5198 O LEU 324 -10.920 17.640 27.955 1.00 0.00 O +ATOM 5199 CB LEU 324 -8.298 19.063 26.558 1.00 0.00 C +ATOM 5200 CG LEU 324 -7.613 20.388 26.903 1.00 0.00 C +ATOM 5201 CD1 LEU 324 -7.192 21.130 25.650 1.00 0.00 C +ATOM 5202 CD2 LEU 324 -8.541 21.248 27.744 1.00 0.00 C +ATOM 5203 H LEU 324 -6.602 17.423 27.490 1.00 0.00 H +ATOM 5204 HA LEU 324 -8.831 18.793 28.630 1.00 0.00 H +ATOM 5205 HB2 LEU 324 -7.684 18.498 25.854 1.00 0.00 H +ATOM 5206 HB3 LEU 324 -9.239 19.293 26.054 1.00 0.00 H +ATOM 5207 HG LEU 324 -6.713 20.168 27.477 1.00 0.00 H +ATOM 5208 HD11 LEU 324 -6.361 21.800 25.872 1.00 0.00 H +ATOM 5209 HD12 LEU 324 -6.913 20.394 24.907 1.00 0.00 H +ATOM 5210 HD13 LEU 324 -8.026 21.708 25.251 1.00 0.00 H +ATOM 5211 HD21 LEU 324 -8.116 22.248 27.830 1.00 0.00 H +ATOM 5212 HD22 LEU 324 -9.521 21.333 27.274 1.00 0.00 H +ATOM 5213 HD23 LEU 324 -8.647 20.854 28.753 1.00 0.00 H +ATOM 5214 N TRP 325 -9.641 16.196 26.797 1.00 0.00 N +ATOM 5215 CA TRP 325 -10.750 15.281 26.523 1.00 0.00 C +ATOM 5216 C TRP 325 -10.316 13.819 26.579 1.00 0.00 C +ATOM 5217 O TRP 325 -10.027 13.215 25.542 1.00 0.00 O +ATOM 5218 CB TRP 325 -11.378 15.575 25.152 1.00 0.00 C +ATOM 5219 CG TRP 325 -11.952 16.957 25.029 1.00 0.00 C +ATOM 5220 CD1 TRP 325 -11.426 18.007 24.329 1.00 0.00 C +ATOM 5221 CD2 TRP 325 -13.159 17.444 25.632 1.00 0.00 C +ATOM 5222 CE2 TRP 325 -13.302 18.794 25.252 1.00 0.00 C +ATOM 5223 CE3 TRP 325 -14.134 16.867 26.452 1.00 0.00 C +ATOM 5224 NE1 TRP 325 -12.233 19.113 24.457 1.00 0.00 N +ATOM 5225 CZ2 TRP 325 -14.378 19.575 25.665 1.00 0.00 C +ATOM 5226 CZ3 TRP 325 -15.199 17.644 26.862 1.00 0.00 C +ATOM 5227 CH2 TRP 325 -15.314 18.983 26.468 1.00 0.00 C +ATOM 5228 H TRP 325 -8.723 15.963 26.442 1.00 0.00 H +ATOM 5229 HA TRP 325 -11.546 15.432 27.248 1.00 0.00 H +ATOM 5230 HB2 TRP 325 -10.626 15.446 24.372 1.00 0.00 H +ATOM 5231 HB3 TRP 325 -12.180 14.859 24.967 1.00 0.00 H +ATOM 5232 HD1 TRP 325 -10.516 17.960 23.749 1.00 0.00 H +ATOM 5233 HE1 TRP 325 -12.046 20.006 24.022 1.00 0.00 H +ATOM 5234 HE3 TRP 325 -14.062 15.832 26.748 1.00 0.00 H +ATOM 5235 HZ2 TRP 325 -14.472 20.607 25.358 1.00 0.00 H +ATOM 5236 HZ3 TRP 325 -15.958 17.208 27.494 1.00 0.00 H +ATOM 5237 HH2 TRP 325 -16.167 19.557 26.801 1.00 0.00 H +ATOM 5238 N PRO 326 -10.270 13.244 27.792 1.00 0.00 N +ATOM 5239 CA PRO 326 -9.971 11.814 27.925 1.00 0.00 C +ATOM 5240 C PRO 326 -11.043 11.003 27.217 1.00 0.00 C +ATOM 5241 O PRO 326 -12.223 11.154 27.530 1.00 0.00 O +ATOM 5242 CB PRO 326 -9.992 11.583 29.440 1.00 0.00 C +ATOM 5243 CG PRO 326 -10.840 12.696 29.979 1.00 0.00 C +ATOM 5244 CD PRO 326 -10.568 13.872 29.091 1.00 0.00 C +ATOM 5245 HA PRO 326 -8.983 11.584 27.523 1.00 0.00 H +ATOM 5246 HB2 PRO 326 -10.396 10.605 29.704 1.00 0.00 H +ATOM 5247 HB3 PRO 326 -8.980 11.681 29.833 1.00 0.00 H +ATOM 5248 HG2 PRO 326 -11.892 12.421 29.909 1.00 0.00 H +ATOM 5249 HG3 PRO 326 -10.582 12.946 31.001 1.00 0.00 H +ATOM 5250 HD2 PRO 326 -11.446 14.515 29.062 1.00 0.00 H +ATOM 5251 HD3 PRO 326 -9.700 14.424 29.448 1.00 0.00 H +ATOM 5252 N THR 327 -10.642 10.168 26.267 1.00 0.00 N +ATOM 5253 CA THR 327 -11.609 9.523 25.389 1.00 0.00 C +ATOM 5254 C THR 327 -12.426 8.457 26.122 1.00 0.00 C +ATOM 5255 O THR 327 -13.536 8.127 25.708 1.00 0.00 O +ATOM 5256 CB THR 327 -10.912 8.925 24.158 1.00 0.00 C +ATOM 5257 CG2 THR 327 -10.509 10.036 23.213 1.00 0.00 C +ATOM 5258 OG1 THR 327 -9.733 8.223 24.567 1.00 0.00 O +ATOM 5259 H THR 327 -9.662 10.112 26.031 1.00 0.00 H +ATOM 5260 HA THR 327 -12.304 10.281 25.049 1.00 0.00 H +ATOM 5261 HB THR 327 -11.592 8.248 23.639 1.00 0.00 H +ATOM 5262 HG1 THR 327 -9.586 8.387 25.500 1.00 0.00 H +ATOM 5263 HG21 THR 327 -10.129 9.554 22.335 1.00 0.00 H +ATOM 5264 HG22 THR 327 -11.375 10.641 22.947 1.00 0.00 H +ATOM 5265 HG23 THR 327 -9.737 10.669 23.653 1.00 0.00 H +ATOM 5266 N ALA 328 -11.870 7.928 27.209 1.00 0.00 N +ATOM 5267 CA ALA 328 -12.650 7.176 28.187 1.00 0.00 C +ATOM 5268 C ALA 328 -12.944 8.126 29.337 1.00 0.00 C +ATOM 5269 O ALA 328 -12.162 8.218 30.277 1.00 0.00 O +ATOM 5270 CB ALA 328 -11.897 5.950 28.667 1.00 0.00 C +ATOM 5271 H ALA 328 -10.948 8.228 27.488 1.00 0.00 H +ATOM 5272 HA ALA 328 -13.573 6.808 27.742 1.00 0.00 H +ATOM 5273 HB1 ALA 328 -12.412 5.520 29.527 1.00 0.00 H +ATOM 5274 HB2 ALA 328 -11.868 5.197 27.886 1.00 0.00 H +ATOM 5275 HB3 ALA 328 -10.879 6.215 28.957 1.00 0.00 H +ATOM 5276 N PRO 329 -14.072 8.848 29.255 1.00 0.00 N +ATOM 5277 CA PRO 329 -14.317 10.050 30.063 1.00 0.00 C +ATOM 5278 C PRO 329 -14.689 9.815 31.528 1.00 0.00 C +ATOM 5279 O PRO 329 -14.861 10.791 32.256 1.00 0.00 O +ATOM 5280 CB PRO 329 -15.485 10.714 29.329 1.00 0.00 C +ATOM 5281 CG PRO 329 -16.240 9.573 28.753 1.00 0.00 C +ATOM 5282 CD PRO 329 -15.205 8.550 28.362 1.00 0.00 C +ATOM 5283 HA PRO 329 -13.445 10.703 30.026 1.00 0.00 H +ATOM 5284 HB2 PRO 329 -16.097 11.296 30.012 1.00 0.00 H +ATOM 5285 HB3 PRO 329 -15.094 11.339 28.530 1.00 0.00 H +ATOM 5286 HG2 PRO 329 -16.889 9.147 29.520 1.00 0.00 H +ATOM 5287 HG3 PRO 329 -16.838 9.882 27.895 1.00 0.00 H +ATOM 5288 HD2 PRO 329 -15.585 7.537 28.497 1.00 0.00 H +ATOM 5289 HD3 PRO 329 -14.948 8.747 27.334 1.00 0.00 H +ATOM 5290 N ALA 330 -14.803 8.563 31.957 1.00 0.00 N +ATOM 5291 CA ALA 330 -15.244 8.278 33.317 1.00 0.00 C +ATOM 5292 C ALA 330 -15.052 6.817 33.702 1.00 0.00 C +ATOM 5293 O ALA 330 -15.155 5.920 32.864 1.00 0.00 O +ATOM 5294 CB ALA 330 -16.704 8.668 33.486 1.00 0.00 C +ATOM 5295 H ALA 330 -14.636 7.790 31.329 1.00 0.00 H +ATOM 5296 HA ALA 330 -14.679 8.872 34.023 1.00 0.00 H +ATOM 5297 HB1 ALA 330 -16.976 8.553 34.532 1.00 0.00 H +ATOM 5298 HB2 ALA 330 -16.888 9.705 33.210 1.00 0.00 H +ATOM 5299 HB3 ALA 330 -17.334 8.021 32.874 1.00 0.00 H +ATOM 5300 N PHE 331 -14.762 6.593 34.980 1.00 0.00 N +ATOM 5301 CA PHE 331 -14.777 5.253 35.547 1.00 0.00 C +ATOM 5302 C PHE 331 -15.407 5.307 36.938 1.00 0.00 C +ATOM 5303 O PHE 331 -15.474 6.372 37.557 1.00 0.00 O +ATOM 5304 CB PHE 331 -13.368 4.645 35.586 1.00 0.00 C +ATOM 5305 CG PHE 331 -12.352 5.464 36.338 1.00 0.00 C +ATOM 5306 CD1 PHE 331 -12.144 5.264 37.693 1.00 0.00 C +ATOM 5307 CD2 PHE 331 -11.573 6.400 35.681 1.00 0.00 C +ATOM 5308 CE1 PHE 331 -11.196 6.003 38.386 1.00 0.00 C +ATOM 5309 CE2 PHE 331 -10.621 7.143 36.368 1.00 0.00 C +ATOM 5310 CZ PHE 331 -10.433 6.943 37.722 1.00 0.00 C +ATOM 5311 H PHE 331 -14.662 7.372 35.616 1.00 0.00 H +ATOM 5312 HA PHE 331 -15.403 4.605 34.933 1.00 0.00 H +ATOM 5313 HB2 PHE 331 -13.424 3.650 36.031 1.00 0.00 H +ATOM 5314 HB3 PHE 331 -13.021 4.514 34.560 1.00 0.00 H +ATOM 5315 HD1 PHE 331 -12.732 4.528 38.223 1.00 0.00 H +ATOM 5316 HD2 PHE 331 -11.700 6.547 34.621 1.00 0.00 H +ATOM 5317 HE1 PHE 331 -11.054 5.839 39.444 1.00 0.00 H +ATOM 5318 HE2 PHE 331 -10.018 7.871 35.845 1.00 0.00 H +ATOM 5319 HZ PHE 331 -9.694 7.520 38.259 1.00 0.00 H +ATOM 5320 N SER 332 -15.882 4.161 37.417 1.00 0.00 N +ATOM 5321 CA SER 332 -16.674 4.112 38.643 1.00 0.00 C +ATOM 5322 C SER 332 -15.938 3.374 39.766 1.00 0.00 C +ATOM 5323 O SER 332 -15.064 2.544 39.509 1.00 0.00 O +ATOM 5324 CB SER 332 -18.026 3.447 38.361 1.00 0.00 C +ATOM 5325 OG SER 332 -18.981 3.745 39.364 1.00 0.00 O +ATOM 5326 H SER 332 -15.770 3.307 36.891 1.00 0.00 H +ATOM 5327 HA SER 332 -16.879 5.125 38.981 1.00 0.00 H +ATOM 5328 HB2 SER 332 -18.401 3.834 37.416 1.00 0.00 H +ATOM 5329 HB3 SER 332 -17.918 2.384 38.273 1.00 0.00 H +ATOM 5330 HG SER 332 -18.993 4.695 39.504 1.00 0.00 H +ATOM 5331 N LEU 333 -16.285 3.696 41.010 1.00 0.00 N +ATOM 5332 CA LEU 333 -15.695 3.045 42.182 1.00 0.00 C +ATOM 5333 C LEU 333 -16.764 2.819 43.244 1.00 0.00 C +ATOM 5334 O LEU 333 -17.756 3.545 43.284 1.00 0.00 O +ATOM 5335 CB LEU 333 -14.557 3.892 42.757 1.00 0.00 C +ATOM 5336 CG LEU 333 -13.423 4.276 41.805 1.00 0.00 C +ATOM 5337 CD1 LEU 333 -12.668 5.478 42.334 1.00 0.00 C +ATOM 5338 CD2 LEU 333 -12.480 3.109 41.594 1.00 0.00 C +ATOM 5339 H LEU 333 -17.011 4.381 41.168 1.00 0.00 H +ATOM 5340 HA LEU 333 -15.298 2.078 41.891 1.00 0.00 H +ATOM 5341 HB2 LEU 333 -15.005 4.812 43.131 1.00 0.00 H +ATOM 5342 HB3 LEU 333 -14.136 3.374 43.619 1.00 0.00 H +ATOM 5343 HG LEU 333 -13.821 4.575 40.838 1.00 0.00 H +ATOM 5344 HD11 LEU 333 -11.779 5.674 41.735 1.00 0.00 H +ATOM 5345 HD12 LEU 333 -13.315 6.355 42.311 1.00 0.00 H +ATOM 5346 HD13 LEU 333 -12.380 5.283 43.362 1.00 0.00 H +ATOM 5347 HD21 LEU 333 -13.017 2.281 41.150 1.00 0.00 H +ATOM 5348 HD22 LEU 333 -11.677 3.399 40.916 1.00 0.00 H +ATOM 5349 HD23 LEU 333 -12.050 2.793 42.546 1.00 0.00 H +ATOM 5350 N TYR 334 -16.577 1.813 44.095 1.00 0.00 N +ATOM 5351 CA TYR 334 -17.455 1.646 45.256 1.00 0.00 C +ATOM 5352 C TYR 334 -16.655 1.560 46.558 1.00 0.00 C +ATOM 5353 O TYR 334 -15.537 1.035 46.582 1.00 0.00 O +ATOM 5354 CB TYR 334 -18.360 0.410 45.101 1.00 0.00 C +ATOM 5355 CG TYR 334 -17.667 -0.932 45.259 1.00 0.00 C +ATOM 5356 CD1 TYR 334 -17.198 -1.625 44.151 1.00 0.00 C +ATOM 5357 CD2 TYR 334 -17.506 -1.517 46.513 1.00 0.00 C +ATOM 5358 CE1 TYR 334 -16.572 -2.848 44.288 1.00 0.00 C +ATOM 5359 CE2 TYR 334 -16.881 -2.740 46.658 1.00 0.00 C +ATOM 5360 CZ TYR 334 -16.415 -3.402 45.543 1.00 0.00 C +ATOM 5361 OH TYR 334 -15.791 -4.621 45.677 1.00 0.00 O +ATOM 5362 H TYR 334 -15.755 1.232 44.034 1.00 0.00 H +ATOM 5363 HA TYR 334 -18.083 2.519 45.320 1.00 0.00 H +ATOM 5364 HB2 TYR 334 -19.137 0.473 45.865 1.00 0.00 H +ATOM 5365 HB3 TYR 334 -18.879 0.450 44.145 1.00 0.00 H +ATOM 5366 HD1 TYR 334 -17.316 -1.205 43.167 1.00 0.00 H +ATOM 5367 HD2 TYR 334 -17.898 -1.019 47.383 1.00 0.00 H +ATOM 5368 HE1 TYR 334 -16.214 -3.379 43.420 1.00 0.00 H +ATOM 5369 HE2 TYR 334 -16.758 -3.173 47.639 1.00 0.00 H +ATOM 5370 HH TYR 334 -15.147 -4.775 44.975 1.00 0.00 H +ATOM 5371 N ALA 335 -17.239 2.088 47.632 1.00 0.00 N +ATOM 5372 CA ALA 335 -16.649 2.015 48.969 1.00 0.00 C +ATOM 5373 C ALA 335 -16.624 0.577 49.482 1.00 0.00 C +ATOM 5374 O ALA 335 -17.676 -0.046 49.627 1.00 0.00 O +ATOM 5375 CB ALA 335 -17.420 2.904 49.934 1.00 0.00 C +ATOM 5376 H ALA 335 -18.158 2.501 47.542 1.00 0.00 H +ATOM 5377 HA ALA 335 -15.625 2.386 48.919 1.00 0.00 H +ATOM 5378 HB1 ALA 335 -16.917 2.919 50.898 1.00 0.00 H +ATOM 5379 HB2 ALA 335 -17.458 3.923 49.548 1.00 0.00 H +ATOM 5380 HB3 ALA 335 -18.439 2.536 50.060 1.00 0.00 H +ATOM 5381 N LYS 336 -15.430 0.054 49.755 1.00 0.00 N +ATOM 5382 CA LYS 336 -15.297 -1.307 50.278 1.00 0.00 C +ATOM 5383 C LYS 336 -15.988 -1.441 51.639 1.00 0.00 C +ATOM 5384 O LYS 336 -16.649 -2.445 51.912 1.00 0.00 O +ATOM 5385 CB LYS 336 -13.825 -1.705 50.404 1.00 0.00 C +ATOM 5386 CG LYS 336 -13.016 -1.508 49.142 1.00 0.00 C +ATOM 5387 CD LYS 336 -11.656 -2.175 49.240 1.00 0.00 C +ATOM 5388 CE LYS 336 -11.790 -3.684 49.242 1.00 0.00 C +ATOM 5389 NZ LYS 336 -10.464 -4.350 49.134 1.00 0.00 N1+ +ATOM 5390 H LYS 336 -14.597 0.609 49.622 1.00 0.00 H +ATOM 5391 HA LYS 336 -15.782 -1.991 49.581 1.00 0.00 H +ATOM 5392 HB2 LYS 336 -13.362 -1.118 51.199 1.00 0.00 H +ATOM 5393 HB3 LYS 336 -13.803 -2.752 50.707 1.00 0.00 H +ATOM 5394 HG2 LYS 336 -13.558 -1.953 48.306 1.00 0.00 H +ATOM 5395 HG3 LYS 336 -12.884 -0.465 48.909 1.00 0.00 H +ATOM 5396 HD2 LYS 336 -11.065 -1.870 48.377 1.00 0.00 H +ATOM 5397 HD3 LYS 336 -11.158 -1.867 50.149 1.00 0.00 H +ATOM 5398 HE2 LYS 336 -12.270 -3.995 50.170 1.00 0.00 H +ATOM 5399 HE3 LYS 336 -12.416 -3.989 48.402 1.00 0.00 H +ATOM 5400 HZ1 LYS 336 -10.376 -5.052 49.855 1.00 0.00 H +ATOM 5401 HZ2 LYS 336 -10.364 -4.769 48.221 1.00 0.00 H +ATOM 5402 HZ3 LYS 336 -9.735 -3.659 49.258 1.00 0.00 H +ATOM 5403 N GLU 337 -15.824 -0.424 52.484 1.00 0.00 N +ATOM 5404 CA GLU 337 -16.454 -0.382 53.803 1.00 0.00 C +ATOM 5405 C GLU 337 -17.038 1.002 54.063 1.00 0.00 C +ATOM 5406 O GLU 337 -16.906 1.898 53.231 1.00 0.00 O +ATOM 5407 CB GLU 337 -15.447 -0.730 54.905 1.00 0.00 C +ATOM 5408 CG GLU 337 -14.739 -2.062 54.726 1.00 0.00 C +ATOM 5409 CD GLU 337 -15.616 -3.239 55.086 1.00 0.00 C +ATOM 5410 OE1 GLU 337 -16.593 -3.043 55.841 1.00 0.00 O +ATOM 5411 OE2 GLU 337 -15.331 -4.359 54.609 1.00 0.00 O1- +ATOM 5412 H GLU 337 -15.297 0.386 52.192 1.00 0.00 H +ATOM 5413 HA GLU 337 -17.272 -1.100 53.858 1.00 0.00 H +ATOM 5414 HB2 GLU 337 -14.678 0.045 54.901 1.00 0.00 H +ATOM 5415 HB3 GLU 337 -15.919 -0.686 55.886 1.00 0.00 H +ATOM 5416 HG2 GLU 337 -14.346 -2.173 53.716 1.00 0.00 H +ATOM 5417 HG3 GLU 337 -13.883 -2.075 55.403 1.00 0.00 H +ATOM 5418 N ASP 338 -17.681 1.178 55.215 1.00 0.00 N +ATOM 5419 CA ASP 338 -18.086 2.512 55.640 1.00 0.00 C +ATOM 5420 C ASP 338 -16.820 3.361 55.744 1.00 0.00 C +ATOM 5421 O ASP 338 -15.767 2.858 56.133 1.00 0.00 O +ATOM 5422 CB ASP 338 -18.849 2.474 56.975 1.00 0.00 C +ATOM 5423 CG ASP 338 -20.313 2.064 56.810 1.00 0.00 C +ATOM 5424 OD1 ASP 338 -20.630 1.415 55.793 1.00 0.00 O +ATOM 5425 OD2 ASP 338 -21.146 2.378 57.696 1.00 0.00 O1- +ATOM 5426 H ASP 338 -17.803 0.411 55.859 1.00 0.00 H +ATOM 5427 HA ASP 338 -18.739 2.941 54.881 1.00 0.00 H +ATOM 5428 HB2 ASP 338 -18.352 1.792 57.667 1.00 0.00 H +ATOM 5429 HB3 ASP 338 -18.831 3.474 57.412 1.00 0.00 H +ATOM 5430 N THR 339 -16.917 4.630 55.356 1.00 0.00 N +ATOM 5431 CA THR 339 -15.788 5.557 55.438 1.00 0.00 C +ATOM 5432 C THR 339 -16.228 6.990 55.156 1.00 0.00 C +ATOM 5433 O THR 339 -17.389 7.244 54.834 1.00 0.00 O +ATOM 5434 CB THR 339 -14.659 5.182 54.454 1.00 0.00 C +ATOM 5435 CG2 THR 339 -15.179 5.148 53.020 1.00 0.00 C +ATOM 5436 OG1 THR 339 -13.600 6.142 54.556 1.00 0.00 O +ATOM 5437 H THR 339 -17.807 4.980 55.024 1.00 0.00 H +ATOM 5438 HA THR 339 -15.385 5.519 56.451 1.00 0.00 H +ATOM 5439 HB THR 339 -14.255 4.202 54.702 1.00 0.00 H +ATOM 5440 HG1 THR 339 -13.159 6.000 55.399 1.00 0.00 H +ATOM 5441 HG21 THR 339 -14.360 4.886 52.349 1.00 0.00 H +ATOM 5442 HG22 THR 339 -15.957 4.394 52.910 1.00 0.00 H +ATOM 5443 HG23 THR 339 -15.576 6.119 52.723 1.00 0.00 H +ATOM 5444 N VAL 340 -15.300 7.931 55.285 1.00 0.00 N +ATOM 5445 CA VAL 340 -15.608 9.325 54.995 1.00 0.00 C +ATOM 5446 C VAL 340 -14.640 9.882 53.960 1.00 0.00 C +ATOM 5447 O VAL 340 -13.427 9.690 54.061 1.00 0.00 O +ATOM 5448 CB VAL 340 -15.564 10.192 56.263 1.00 0.00 C +ATOM 5449 CG1 VAL 340 -15.939 11.630 55.931 1.00 0.00 C +ATOM 5450 CG2 VAL 340 -16.503 9.629 57.312 1.00 0.00 C +ATOM 5451 H VAL 340 -14.357 7.687 55.545 1.00 0.00 H +ATOM 5452 HA VAL 340 -16.607 9.413 54.571 1.00 0.00 H +ATOM 5453 HB VAL 340 -14.552 10.186 56.671 1.00 0.00 H +ATOM 5454 HG11 VAL 340 -15.946 12.228 56.842 1.00 0.00 H +ATOM 5455 HG12 VAL 340 -15.218 12.077 55.250 1.00 0.00 H +ATOM 5456 HG13 VAL 340 -16.931 11.667 55.482 1.00 0.00 H +ATOM 5457 HG21 VAL 340 -16.548 10.306 58.166 1.00 0.00 H +ATOM 5458 HG22 VAL 340 -17.507 9.507 56.912 1.00 0.00 H +ATOM 5459 HG23 VAL 340 -16.142 8.666 57.674 1.00 0.00 H +ATOM 5460 N LEU 341 -15.185 10.567 52.959 1.00 0.00 N +ATOM 5461 CA LEU 341 -14.375 11.084 51.865 1.00 0.00 C +ATOM 5462 C LEU 341 -14.143 12.581 52.007 1.00 0.00 C +ATOM 5463 O LEU 341 -15.089 13.355 52.170 1.00 0.00 O +ATOM 5464 CB LEU 341 -15.039 10.785 50.520 1.00 0.00 C +ATOM 5465 CG LEU 341 -14.150 10.921 49.282 1.00 0.00 C +ATOM 5466 CD1 LEU 341 -13.126 9.804 49.239 1.00 0.00 C +ATOM 5467 CD2 LEU 341 -14.987 10.926 48.016 1.00 0.00 C +ATOM 5468 H LEU 341 -16.186 10.699 52.918 1.00 0.00 H +ATOM 5469 HA LEU 341 -13.411 10.584 51.882 1.00 0.00 H +ATOM 5470 HB2 LEU 341 -15.423 9.763 50.544 1.00 0.00 H +ATOM 5471 HB3 LEU 341 -15.902 11.445 50.413 1.00 0.00 H +ATOM 5472 HG LEU 341 -13.611 11.864 49.339 1.00 0.00 H +ATOM 5473 HD11 LEU 341 -12.420 9.999 48.435 1.00 0.00 H +ATOM 5474 HD12 LEU 341 -12.594 9.682 50.174 1.00 0.00 H +ATOM 5475 HD13 LEU 341 -13.635 8.879 48.998 1.00 0.00 H +ATOM 5476 HD21 LEU 341 -14.332 11.020 47.149 1.00 0.00 H +ATOM 5477 HD22 LEU 341 -15.558 10.001 47.932 1.00 0.00 H +ATOM 5478 HD23 LEU 341 -15.672 11.775 48.026 1.00 0.00 H +ATOM 5479 N GLY 342 -12.877 12.981 51.943 1.00 0.00 N +ATOM 5480 CA GLY 342 -12.510 14.380 52.065 1.00 0.00 C +ATOM 5481 C GLY 342 -12.869 14.934 53.428 1.00 0.00 C +ATOM 5482 O GLY 342 -12.992 16.146 53.604 1.00 0.00 O +ATOM 5483 H GLY 342 -12.135 12.305 51.813 1.00 0.00 H +ATOM 5484 HA2 GLY 342 -11.437 14.485 51.912 1.00 0.00 H +ATOM 5485 HA3 GLY 342 -13.033 14.960 51.307 1.00 0.00 H +ATOM 5486 N GLY 343 -13.042 14.031 54.389 1.00 0.00 N +ATOM 5487 CA GLY 343 -13.444 14.384 55.735 1.00 0.00 C +ATOM 5488 C GLY 343 -14.707 15.218 55.808 1.00 0.00 C +ATOM 5489 O GLY 343 -14.894 15.974 56.756 1.00 0.00 O +ATOM 5490 H GLY 343 -12.903 13.054 54.174 1.00 0.00 H +ATOM 5491 HA2 GLY 343 -13.603 13.466 56.299 1.00 0.00 H +ATOM 5492 HA3 GLY 343 -12.632 14.938 56.206 1.00 0.00 H +ATOM 5493 N GLU 344 -15.579 15.091 54.814 1.00 0.00 N +ATOM 5494 CA GLU 344 -16.763 15.941 54.753 1.00 0.00 C +ATOM 5495 C GLU 344 -18.020 15.172 54.356 1.00 0.00 C +ATOM 5496 O GLU 344 -19.123 15.488 54.811 1.00 0.00 O +ATOM 5497 CB GLU 344 -16.525 17.101 53.778 1.00 0.00 C +ATOM 5498 CG GLU 344 -15.461 18.094 54.243 1.00 0.00 C +ATOM 5499 CD GLU 344 -15.156 19.170 53.217 1.00 0.00 C +ATOM 5500 OE1 GLU 344 -14.726 20.273 53.623 1.00 0.00 O +ATOM 5501 OE2 GLU 344 -15.337 18.912 52.008 1.00 0.00 O1- +ATOM 5502 H GLU 344 -15.380 14.478 54.036 1.00 0.00 H +ATOM 5503 HA GLU 344 -16.967 16.355 55.728 1.00 0.00 H +ATOM 5504 HB2 GLU 344 -16.196 16.666 52.835 1.00 0.00 H +ATOM 5505 HB3 GLU 344 -17.446 17.632 53.586 1.00 0.00 H +ATOM 5506 HG2 GLU 344 -15.834 18.628 55.101 1.00 0.00 H +ATOM 5507 HG3 GLU 344 -14.544 17.612 54.550 1.00 0.00 H +ATOM 5508 N TYR 345 -17.845 14.155 53.517 1.00 0.00 N +ATOM 5509 CA TYR 345 -18.972 13.405 52.973 1.00 0.00 C +ATOM 5510 C TYR 345 -18.876 11.926 53.337 1.00 0.00 C +ATOM 5511 O TYR 345 -18.117 11.178 52.720 1.00 0.00 O +ATOM 5512 CB TYR 345 -19.037 13.586 51.453 1.00 0.00 C +ATOM 5513 CG TYR 345 -18.744 15.007 51.015 1.00 0.00 C +ATOM 5514 CD1 TYR 345 -19.742 15.976 51.019 1.00 0.00 C +ATOM 5515 CD2 TYR 345 -17.467 15.381 50.608 1.00 0.00 C +ATOM 5516 CE1 TYR 345 -19.477 17.278 50.631 1.00 0.00 C +ATOM 5517 CE2 TYR 345 -17.193 16.680 50.217 1.00 0.00 C +ATOM 5518 CZ TYR 345 -18.201 17.624 50.232 1.00 0.00 C +ATOM 5519 OH TYR 345 -17.934 18.917 49.843 1.00 0.00 O +ATOM 5520 H TYR 345 -16.922 13.945 53.163 1.00 0.00 H +ATOM 5521 HA TYR 345 -19.899 13.843 53.327 1.00 0.00 H +ATOM 5522 HB2 TYR 345 -18.307 12.937 50.968 1.00 0.00 H +ATOM 5523 HB3 TYR 345 -20.026 13.290 51.101 1.00 0.00 H +ATOM 5524 HD1 TYR 345 -20.742 15.717 51.335 1.00 0.00 H +ATOM 5525 HD2 TYR 345 -16.673 14.650 50.589 1.00 0.00 H +ATOM 5526 HE1 TYR 345 -20.261 18.022 50.649 1.00 0.00 H +ATOM 5527 HE2 TYR 345 -16.196 16.956 49.905 1.00 0.00 H +ATOM 5528 HH TYR 345 -17.006 19.063 49.634 1.00 0.00 H +ATOM 5529 N PRO 346 -19.650 11.503 54.352 1.00 0.00 N +ATOM 5530 CA PRO 346 -19.643 10.123 54.849 1.00 0.00 C +ATOM 5531 C PRO 346 -20.271 9.151 53.857 1.00 0.00 C +ATOM 5532 O PRO 346 -21.288 9.472 53.242 1.00 0.00 O +ATOM 5533 CB PRO 346 -20.478 10.210 56.130 1.00 0.00 C +ATOM 5534 CG PRO 346 -21.410 11.340 55.880 1.00 0.00 C +ATOM 5535 CD PRO 346 -20.618 12.343 55.080 1.00 0.00 C +ATOM 5536 HA PRO 346 -18.631 9.807 55.083 1.00 0.00 H +ATOM 5537 HB2 PRO 346 -21.014 9.282 56.336 1.00 0.00 H +ATOM 5538 HB3 PRO 346 -19.826 10.454 56.968 1.00 0.00 H +ATOM 5539 HG2 PRO 346 -22.245 10.985 55.273 1.00 0.00 H +ATOM 5540 HG3 PRO 346 -21.805 11.759 56.802 1.00 0.00 H +ATOM 5541 HD2 PRO 346 -21.295 12.873 54.411 1.00 0.00 H +ATOM 5542 HD3 PRO 346 -20.094 13.029 55.735 1.00 0.00 H +ATOM 5543 N LEU 347 -19.673 7.974 53.712 1.00 0.00 N +ATOM 5544 CA LEU 347 -20.159 6.978 52.764 1.00 0.00 C +ATOM 5545 C LEU 347 -20.443 5.646 53.445 1.00 0.00 C +ATOM 5546 O LEU 347 -19.683 5.205 54.305 1.00 0.00 O +ATOM 5547 CB LEU 347 -19.143 6.769 51.635 1.00 0.00 C +ATOM 5548 CG LEU 347 -18.667 8.007 50.872 1.00 0.00 C +ATOM 5549 CD1 LEU 347 -17.627 7.632 49.827 1.00 0.00 C +ATOM 5550 CD2 LEU 347 -19.843 8.716 50.228 1.00 0.00 C +ATOM 5551 H LEU 347 -18.914 7.727 54.314 1.00 0.00 H +ATOM 5552 HA LEU 347 -21.092 7.311 52.310 1.00 0.00 H +ATOM 5553 HB2 LEU 347 -18.263 6.289 52.067 1.00 0.00 H +ATOM 5554 HB3 LEU 347 -19.574 6.064 50.922 1.00 0.00 H +ATOM 5555 HG LEU 347 -18.190 8.695 51.570 1.00 0.00 H +ATOM 5556 HD11 LEU 347 -17.285 8.526 49.305 1.00 0.00 H +ATOM 5557 HD12 LEU 347 -16.774 7.169 50.322 1.00 0.00 H +ATOM 5558 HD13 LEU 347 -18.053 6.930 49.109 1.00 0.00 H +ATOM 5559 HD21 LEU 347 -19.479 9.512 49.578 1.00 0.00 H +ATOM 5560 HD22 LEU 347 -20.426 8.011 49.633 1.00 0.00 H +ATOM 5561 HD23 LEU 347 -20.486 9.166 50.975 1.00 0.00 H +ATOM 5562 N GLU 348 -21.537 5.006 53.054 1.00 0.00 N +ATOM 5563 CA GLU 348 -21.836 3.666 53.537 1.00 0.00 C +ATOM 5564 C GLU 348 -21.158 2.628 52.646 1.00 0.00 C +ATOM 5565 O GLU 348 -20.752 2.932 51.525 1.00 0.00 O +ATOM 5566 CB GLU 348 -23.345 3.433 53.582 1.00 0.00 C +ATOM 5567 CG GLU 348 -24.095 4.421 54.460 1.00 0.00 C +ATOM 5568 CD GLU 348 -24.538 3.832 55.790 1.00 0.00 C +ATOM 5569 OE1 GLU 348 -23.714 3.205 56.509 1.00 0.00 O +ATOM 5570 OE2 GLU 348 -25.731 3.998 56.113 1.00 0.00 O1- +ATOM 5571 H GLU 348 -22.130 5.397 52.335 1.00 0.00 H +ATOM 5572 HA GLU 348 -21.462 3.548 54.555 1.00 0.00 H +ATOM 5573 HB2 GLU 348 -23.731 3.516 52.565 1.00 0.00 H +ATOM 5574 HB3 GLU 348 -23.554 2.422 53.932 1.00 0.00 H +ATOM 5575 HG2 GLU 348 -23.503 5.315 54.658 1.00 0.00 H +ATOM 5576 HG3 GLU 348 -24.983 4.744 53.913 1.00 0.00 H +ATOM 5577 N LYS 349 -21.023 1.411 53.160 1.00 0.00 N +ATOM 5578 CA LYS 349 -20.436 0.315 52.403 1.00 0.00 C +ATOM 5579 C LYS 349 -21.208 0.099 51.104 1.00 0.00 C +ATOM 5580 O LYS 349 -22.440 0.045 51.110 1.00 0.00 O +ATOM 5581 CB LYS 349 -20.427 -0.964 53.246 1.00 0.00 C +ATOM 5582 CG LYS 349 -19.827 -2.173 52.561 1.00 0.00 C +ATOM 5583 CD LYS 349 -19.947 -3.421 53.428 1.00 0.00 C +ATOM 5584 CE LYS 349 -19.371 -4.645 52.724 1.00 0.00 C +ATOM 5585 NZ LYS 349 -19.544 -5.896 53.512 1.00 0.00 N1+ +ATOM 5586 H LYS 349 -21.351 1.230 54.099 1.00 0.00 H +ATOM 5587 HA LYS 349 -19.405 0.580 52.165 1.00 0.00 H +ATOM 5588 HB2 LYS 349 -19.864 -0.770 54.160 1.00 0.00 H +ATOM 5589 HB3 LYS 349 -21.455 -1.196 53.530 1.00 0.00 H +ATOM 5590 HG2 LYS 349 -20.347 -2.363 51.622 1.00 0.00 H +ATOM 5591 HG3 LYS 349 -18.804 -1.942 52.346 1.00 0.00 H +ATOM 5592 HD2 LYS 349 -19.409 -3.261 54.364 1.00 0.00 H +ATOM 5593 HD3 LYS 349 -21.000 -3.601 53.651 1.00 0.00 H +ATOM 5594 HE2 LYS 349 -19.855 -4.759 51.753 1.00 0.00 H +ATOM 5595 HE3 LYS 349 -18.305 -4.471 52.563 1.00 0.00 H +ATOM 5596 HZ1 LYS 349 -20.524 -6.137 53.558 1.00 0.00 H +ATOM 5597 HZ2 LYS 349 -19.025 -6.647 53.080 1.00 0.00 H +ATOM 5598 HZ3 LYS 349 -19.185 -5.745 54.446 1.00 0.00 H +ATOM 5599 N GLY 350 -20.486 0.008 49.990 1.00 0.00 N +ATOM 5600 CA GLY 350 -21.102 -0.278 48.704 1.00 0.00 C +ATOM 5601 C GLY 350 -21.670 0.926 47.974 1.00 0.00 C +ATOM 5602 O GLY 350 -22.364 0.777 46.967 1.00 0.00 O +ATOM 5603 H GLY 350 -19.483 0.097 50.035 1.00 0.00 H +ATOM 5604 HA2 GLY 350 -20.340 -0.724 48.065 1.00 0.00 H +ATOM 5605 HA3 GLY 350 -21.898 -1.012 48.838 1.00 0.00 H +ATOM 5606 N ASP 351 -21.381 2.121 48.480 1.00 0.00 N +ATOM 5607 CA ASP 351 -21.809 3.358 47.828 1.00 0.00 C +ATOM 5608 C ASP 351 -20.984 3.624 46.572 1.00 0.00 C +ATOM 5609 O ASP 351 -19.815 3.252 46.499 1.00 0.00 O +ATOM 5610 CB ASP 351 -21.705 4.537 48.796 1.00 0.00 C +ATOM 5611 CG ASP 351 -22.914 4.656 49.698 1.00 0.00 C +ATOM 5612 OD1 ASP 351 -23.726 3.703 49.746 1.00 0.00 O +ATOM 5613 OD2 ASP 351 -23.055 5.707 50.359 1.00 0.00 O1- +ATOM 5614 H ASP 351 -20.854 2.192 49.340 1.00 0.00 H +ATOM 5615 HA ASP 351 -22.850 3.255 47.519 1.00 0.00 H +ATOM 5616 HB2 ASP 351 -20.794 4.458 49.390 1.00 0.00 H +ATOM 5617 HB3 ASP 351 -21.637 5.460 48.218 1.00 0.00 H +ATOM 5618 N GLU 352 -21.588 4.281 45.588 1.00 0.00 N +ATOM 5619 CA GLU 352 -20.960 4.408 44.278 1.00 0.00 C +ATOM 5620 C GLU 352 -20.392 5.794 43.990 1.00 0.00 C +ATOM 5621 O GLU 352 -21.044 6.812 44.224 1.00 0.00 O +ATOM 5622 CB GLU 352 -21.963 4.026 43.192 1.00 0.00 C +ATOM 5623 CG GLU 352 -22.566 2.650 43.408 1.00 0.00 C +ATOM 5624 CD GLU 352 -23.447 2.208 42.265 1.00 0.00 C +ATOM 5625 OE1 GLU 352 -23.477 2.906 41.231 1.00 0.00 O +ATOM 5626 OE2 GLU 352 -24.107 1.157 42.403 1.00 0.00 O1- +ATOM 5627 H GLU 352 -22.557 4.543 45.675 1.00 0.00 H +ATOM 5628 HA GLU 352 -20.146 3.687 44.200 1.00 0.00 H +ATOM 5629 HB2 GLU 352 -22.766 4.764 43.163 1.00 0.00 H +ATOM 5630 HB3 GLU 352 -21.440 4.042 42.235 1.00 0.00 H +ATOM 5631 HG2 GLU 352 -21.760 1.924 43.526 1.00 0.00 H +ATOM 5632 HG3 GLU 352 -23.167 2.650 44.318 1.00 0.00 H +ATOM 5633 N LEU 353 -19.167 5.818 43.477 1.00 0.00 N +ATOM 5634 CA LEU 353 -18.532 7.059 43.053 1.00 0.00 C +ATOM 5635 C LEU 353 -18.289 7.052 41.548 1.00 0.00 C +ATOM 5636 O LEU 353 -18.002 6.005 40.967 1.00 0.00 O +ATOM 5637 CB LEU 353 -17.206 7.268 43.784 1.00 0.00 C +ATOM 5638 CG LEU 353 -17.191 7.248 45.312 1.00 0.00 C +ATOM 5639 CD1 LEU 353 -15.768 7.422 45.813 1.00 0.00 C +ATOM 5640 CD2 LEU 353 -18.100 8.324 45.882 1.00 0.00 C +ATOM 5641 H LEU 353 -18.695 4.957 43.277 1.00 0.00 H +ATOM 5642 HA LEU 353 -19.173 7.909 43.283 1.00 0.00 H +ATOM 5643 HB2 LEU 353 -16.521 6.494 43.440 1.00 0.00 H +ATOM 5644 HB3 LEU 353 -16.795 8.224 43.453 1.00 0.00 H +ATOM 5645 HG LEU 353 -17.550 6.279 45.661 1.00 0.00 H +ATOM 5646 HD11 LEU 353 -15.761 7.468 46.902 1.00 0.00 H +ATOM 5647 HD12 LEU 353 -15.164 6.569 45.499 1.00 0.00 H +ATOM 5648 HD13 LEU 353 -15.322 8.325 45.417 1.00 0.00 H +ATOM 5649 HD21 LEU 353 -18.031 8.332 46.969 1.00 0.00 H +ATOM 5650 HD22 LEU 353 -17.812 9.302 45.496 1.00 0.00 H +ATOM 5651 HD23 LEU 353 -19.128 8.110 45.607 1.00 0.00 H +ATOM 5652 N MET 354 -18.411 8.221 40.924 1.00 0.00 N +ATOM 5653 CA MET 354 -18.019 8.404 39.528 1.00 0.00 C +ATOM 5654 C MET 354 -16.887 9.418 39.440 1.00 0.00 C +ATOM 5655 O MET 354 -17.039 10.556 39.886 1.00 0.00 O +ATOM 5656 CB MET 354 -19.196 8.880 38.669 1.00 0.00 C +ATOM 5657 CG MET 354 -20.274 7.847 38.352 1.00 0.00 C +ATOM 5658 SD MET 354 -19.717 6.459 37.340 1.00 0.00 S +ATOM 5659 CE MET 354 -18.802 7.313 36.067 1.00 0.00 C +ATOM 5660 H MET 354 -18.636 9.042 41.461 1.00 0.00 H +ATOM 5661 HA MET 354 -17.656 7.467 39.107 1.00 0.00 H +ATOM 5662 HB2 MET 354 -19.684 9.696 39.202 1.00 0.00 H +ATOM 5663 HB3 MET 354 -18.818 9.308 37.742 1.00 0.00 H +ATOM 5664 HG2 MET 354 -20.630 7.431 39.284 1.00 0.00 H +ATOM 5665 HG3 MET 354 -21.101 8.342 37.844 1.00 0.00 H +ATOM 5666 HE1 MET 354 -18.544 6.608 35.277 1.00 0.00 H +ATOM 5667 HE2 MET 354 -19.411 8.114 35.648 1.00 0.00 H +ATOM 5668 HE3 MET 354 -17.882 7.720 36.485 1.00 0.00 H +ATOM 5669 N VAL 355 -15.754 9.011 38.872 1.00 0.00 N +ATOM 5670 CA VAL 355 -14.646 9.938 38.645 1.00 0.00 C +ATOM 5671 C VAL 355 -14.820 10.637 37.300 1.00 0.00 C +ATOM 5672 O VAL 355 -14.599 10.041 36.245 1.00 0.00 O +ATOM 5673 CB VAL 355 -13.284 9.230 38.677 1.00 0.00 C +ATOM 5674 CG1 VAL 355 -12.168 10.224 38.390 1.00 0.00 C +ATOM 5675 CG2 VAL 355 -13.073 8.557 40.018 1.00 0.00 C +ATOM 5676 H VAL 355 -15.670 8.065 38.526 1.00 0.00 H +ATOM 5677 HA VAL 355 -14.637 10.694 39.433 1.00 0.00 H +ATOM 5678 HB VAL 355 -13.264 8.461 37.902 1.00 0.00 H +ATOM 5679 HG11 VAL 355 -12.013 10.821 39.280 1.00 0.00 H +ATOM 5680 HG12 VAL 355 -11.248 9.677 38.184 1.00 0.00 H +ATOM 5681 HG13 VAL 355 -12.361 10.874 37.538 1.00 0.00 H +ATOM 5682 HG21 VAL 355 -12.063 8.150 40.073 1.00 0.00 H +ATOM 5683 HG22 VAL 355 -13.203 9.276 40.828 1.00 0.00 H +ATOM 5684 HG23 VAL 355 -13.782 7.739 40.146 1.00 0.00 H +ATOM 5685 N LEU 356 -15.236 11.899 37.346 1.00 0.00 N +ATOM 5686 CA LEU 356 -15.477 12.670 36.133 1.00 0.00 C +ATOM 5687 C LEU 356 -14.152 13.195 35.594 1.00 0.00 C +ATOM 5688 O LEU 356 -13.711 14.288 35.950 1.00 0.00 O +ATOM 5689 CB LEU 356 -16.454 13.816 36.412 1.00 0.00 C +ATOM 5690 CG LEU 356 -17.152 14.492 35.232 1.00 0.00 C +ATOM 5691 CD1 LEU 356 -17.857 13.472 34.348 1.00 0.00 C +ATOM 5692 CD2 LEU 356 -18.141 15.531 35.743 1.00 0.00 C +ATOM 5693 H LEU 356 -15.400 12.350 38.237 1.00 0.00 H +ATOM 5694 HA LEU 356 -15.921 12.000 35.398 1.00 0.00 H +ATOM 5695 HB2 LEU 356 -17.242 13.411 37.050 1.00 0.00 H +ATOM 5696 HB3 LEU 356 -15.954 14.584 37.002 1.00 0.00 H +ATOM 5697 HG LEU 356 -16.399 15.005 34.633 1.00 0.00 H +ATOM 5698 HD11 LEU 356 -17.130 12.842 33.837 1.00 0.00 H +ATOM 5699 HD12 LEU 356 -18.529 12.854 34.944 1.00 0.00 H +ATOM 5700 HD13 LEU 356 -18.439 13.990 33.585 1.00 0.00 H +ATOM 5701 HD21 LEU 356 -18.509 16.132 34.912 1.00 0.00 H +ATOM 5702 HD22 LEU 356 -18.984 15.042 36.233 1.00 0.00 H +ATOM 5703 HD23 LEU 356 -17.655 16.180 36.469 1.00 0.00 H +ATOM 5704 N ILE 357 -13.520 12.400 34.737 1.00 0.00 N +ATOM 5705 CA ILE 357 -12.153 12.668 34.299 1.00 0.00 C +ATOM 5706 C ILE 357 -11.940 14.024 33.601 1.00 0.00 C +ATOM 5707 O ILE 357 -10.926 14.674 33.848 1.00 0.00 O +ATOM 5708 CB ILE 357 -11.647 11.543 33.370 1.00 0.00 C +ATOM 5709 CG1 ILE 357 -12.097 10.180 33.898 1.00 0.00 C +ATOM 5710 CG2 ILE 357 -10.136 11.579 33.266 1.00 0.00 C +ATOM 5711 CD1 ILE 357 -11.426 9.006 33.217 1.00 0.00 C +ATOM 5712 H ILE 357 -13.945 11.523 34.467 1.00 0.00 H +ATOM 5713 HA ILE 357 -11.532 12.660 35.196 1.00 0.00 H +ATOM 5714 HB ILE 357 -12.063 11.667 32.373 1.00 0.00 H +ATOM 5715 HG12 ILE 357 -11.888 10.110 34.967 1.00 0.00 H +ATOM 5716 HG13 ILE 357 -13.156 10.091 33.771 1.00 0.00 H +ATOM 5717 HG21 ILE 357 -9.774 10.936 32.466 1.00 0.00 H +ATOM 5718 HG22 ILE 357 -9.796 12.584 33.050 1.00 0.00 H +ATOM 5719 HG23 ILE 357 -9.685 11.273 34.211 1.00 0.00 H +ATOM 5720 HD11 ILE 357 -12.105 8.156 33.213 1.00 0.00 H +ATOM 5721 HD12 ILE 357 -11.176 9.258 32.192 1.00 0.00 H +ATOM 5722 HD13 ILE 357 -10.518 8.737 33.746 1.00 0.00 H +ATOM 5723 N PRO 358 -12.880 14.464 32.738 1.00 0.00 N +ATOM 5724 CA PRO 358 -12.618 15.775 32.127 1.00 0.00 C +ATOM 5725 C PRO 358 -12.585 16.936 33.130 1.00 0.00 C +ATOM 5726 O PRO 358 -11.837 17.891 32.919 1.00 0.00 O +ATOM 5727 CB PRO 358 -13.786 15.941 31.144 1.00 0.00 C +ATOM 5728 CG PRO 358 -14.213 14.552 30.831 1.00 0.00 C +ATOM 5729 CD PRO 358 -14.050 13.809 32.121 1.00 0.00 C +ATOM 5730 HA PRO 358 -11.680 15.735 31.570 1.00 0.00 H +ATOM 5731 HB2 PRO 358 -14.609 16.462 31.634 1.00 0.00 H +ATOM 5732 HB3 PRO 358 -13.483 16.479 30.245 1.00 0.00 H +ATOM 5733 HG2 PRO 358 -15.246 14.519 30.482 1.00 0.00 H +ATOM 5734 HG3 PRO 358 -13.555 14.127 30.073 1.00 0.00 H +ATOM 5735 HD2 PRO 358 -14.932 13.917 32.752 1.00 0.00 H +ATOM 5736 HD3 PRO 358 -13.829 12.778 31.895 1.00 0.00 H +ATOM 5737 N GLN 359 -13.372 16.854 34.201 1.00 0.00 N +ATOM 5738 CA GLN 359 -13.410 17.923 35.203 1.00 0.00 C +ATOM 5739 C GLN 359 -12.213 17.858 36.151 1.00 0.00 C +ATOM 5740 O GLN 359 -11.755 18.884 36.650 1.00 0.00 O +ATOM 5741 CB GLN 359 -14.715 17.868 35.997 1.00 0.00 C +ATOM 5742 CG GLN 359 -15.922 18.389 35.227 1.00 0.00 C +ATOM 5743 CD GLN 359 -15.928 19.901 35.098 1.00 0.00 C +ATOM 5744 NE2 GLN 359 -16.165 20.396 33.887 1.00 0.00 N +ATOM 5745 OE1 GLN 359 -15.719 20.614 36.078 1.00 0.00 O +ATOM 5746 H GLN 359 -13.951 16.039 34.345 1.00 0.00 H +ATOM 5747 HA GLN 359 -13.368 18.888 34.695 1.00 0.00 H +ATOM 5748 HB2 GLN 359 -14.903 16.839 36.306 1.00 0.00 H +ATOM 5749 HB3 GLN 359 -14.597 18.467 36.896 1.00 0.00 H +ATOM 5750 HG2 GLN 359 -15.935 17.921 34.247 1.00 0.00 H +ATOM 5751 HG3 GLN 359 -16.828 18.101 35.750 1.00 0.00 H +ATOM 5752 HE21 GLN 359 -16.262 21.401 33.795 1.00 0.00 H +ATOM 5753 HE22 GLN 359 -16.348 19.788 33.107 1.00 0.00 H +ATOM 5754 N LEU 360 -11.717 16.648 36.397 1.00 0.00 N +ATOM 5755 CA LEU 360 -10.495 16.458 37.170 1.00 0.00 C +ATOM 5756 C LEU 360 -9.343 17.199 36.510 1.00 0.00 C +ATOM 5757 O LEU 360 -8.516 17.823 37.180 1.00 0.00 O +ATOM 5758 CB LEU 360 -10.159 14.970 37.295 1.00 0.00 C +ATOM 5759 CG LEU 360 -8.770 14.644 37.842 1.00 0.00 C +ATOM 5760 CD1 LEU 360 -8.675 15.118 39.269 1.00 0.00 C +ATOM 5761 CD2 LEU 360 -8.462 13.158 37.750 1.00 0.00 C +ATOM 5762 H LEU 360 -12.157 15.833 35.994 1.00 0.00 H +ATOM 5763 HA LEU 360 -10.642 16.873 38.165 1.00 0.00 H +ATOM 5764 HB2 LEU 360 -10.921 14.491 37.907 1.00 0.00 H +ATOM 5765 HB3 LEU 360 -10.223 14.526 36.303 1.00 0.00 H +ATOM 5766 HG LEU 360 -8.011 15.157 37.255 1.00 0.00 H +ATOM 5767 HD11 LEU 360 -7.638 15.040 39.592 1.00 0.00 H +ATOM 5768 HD12 LEU 360 -8.973 16.160 39.371 1.00 0.00 H +ATOM 5769 HD13 LEU 360 -9.263 14.495 39.930 1.00 0.00 H +ATOM 5770 HD21 LEU 360 -7.447 12.968 38.098 1.00 0.00 H +ATOM 5771 HD22 LEU 360 -9.165 12.577 38.340 1.00 0.00 H +ATOM 5772 HD23 LEU 360 -8.533 12.837 36.709 1.00 0.00 H +ATOM 5773 N HID 361 -9.310 17.133 35.183 1.00 0.00 N +ATOM 5774 CA HID 361 -8.237 17.730 34.396 1.00 0.00 C +ATOM 5775 C HID 361 -8.424 19.231 34.196 1.00 0.00 C +ATOM 5776 O HID 361 -7.598 19.882 33.562 1.00 0.00 O +ATOM 5777 CB HID 361 -8.134 17.037 33.038 1.00 0.00 C +ATOM 5778 CG HID 361 -7.765 15.587 33.122 1.00 0.00 C +ATOM 5779 CD2 HID 361 -7.273 14.848 34.145 1.00 0.00 C +ATOM 5780 ND1 HID 361 -7.885 14.727 32.052 1.00 0.00 N +ATOM 5781 CE1 HID 361 -7.484 13.521 32.411 1.00 0.00 C +ATOM 5782 NE2 HID 361 -7.109 13.566 33.678 1.00 0.00 N +ATOM 5783 H HID 361 -10.017 16.600 34.697 1.00 0.00 H +ATOM 5784 HA HID 361 -7.294 17.585 34.923 1.00 0.00 H +ATOM 5785 HB2 HID 361 -9.089 17.132 32.519 1.00 0.00 H +ATOM 5786 HB3 HID 361 -7.383 17.545 32.459 1.00 0.00 H +ATOM 5787 HD1 HID 361 -8.225 14.982 31.134 1.00 0.00 H +ATOM 5788 HD2 HID 361 -7.052 15.198 35.140 1.00 0.00 H +ATOM 5789 HE1 HID 361 -7.462 12.647 31.775 1.00 0.00 H +ATOM 5790 N ARG 362 -9.512 19.772 34.736 1.00 0.00 N +ATOM 5791 CA ARG 362 -9.765 21.208 34.684 1.00 0.00 C +ATOM 5792 C ARG 362 -9.695 21.817 36.081 1.00 0.00 C +ATOM 5793 O ARG 362 -10.110 22.957 36.295 1.00 0.00 O +ATOM 5794 CB ARG 362 -11.123 21.489 34.035 1.00 0.00 C +ATOM 5795 CG ARG 362 -11.112 21.336 32.518 1.00 0.00 C +ATOM 5796 CD ARG 362 -12.511 21.209 31.927 1.00 0.00 C +ATOM 5797 NE ARG 362 -12.469 21.145 30.467 1.00 0.00 N +ATOM 5798 CZ ARG 362 -12.135 20.060 29.772 1.00 0.00 C +ATOM 5799 NH1 ARG 362 -11.808 18.937 30.398 1.00 0.00 N1+ +ATOM 5800 NH2 ARG 362 -12.121 20.096 28.447 1.00 0.00 N +ATOM 5801 H ARG 362 -10.162 19.194 35.252 1.00 0.00 H +ATOM 5802 HA ARG 362 -9.004 21.712 34.091 1.00 0.00 H +ATOM 5803 HB2 ARG 362 -11.863 20.813 34.466 1.00 0.00 H +ATOM 5804 HB3 ARG 362 -11.443 22.510 34.248 1.00 0.00 H +ATOM 5805 HG2 ARG 362 -10.612 22.200 32.078 1.00 0.00 H +ATOM 5806 HG3 ARG 362 -10.540 20.446 32.257 1.00 0.00 H +ATOM 5807 HD2 ARG 362 -13.007 20.325 32.330 1.00 0.00 H +ATOM 5808 HD3 ARG 362 -13.094 22.085 32.215 1.00 0.00 H +ATOM 5809 HE ARG 362 -12.699 21.994 29.965 1.00 0.00 H +ATOM 5810 HH11 ARG 362 -11.794 18.912 31.406 1.00 0.00 H +ATOM 5811 HH12 ARG 362 -11.542 18.126 29.860 1.00 0.00 H +ATOM 5812 HH21 ARG 362 -12.356 20.956 27.972 1.00 0.00 H +ATOM 5813 HH22 ARG 362 -11.870 19.272 27.921 1.00 0.00 H +ATOM 5814 N ASP 363 -9.164 21.042 37.025 1.00 0.00 N +ATOM 5815 CA ASP 363 -8.975 21.498 38.398 1.00 0.00 C +ATOM 5816 C ASP 363 -7.950 22.623 38.414 1.00 0.00 C +ATOM 5817 O ASP 363 -6.755 22.381 38.236 1.00 0.00 O +ATOM 5818 CB ASP 363 -8.523 20.340 39.299 1.00 0.00 C +ATOM 5819 CG ASP 363 -8.709 20.634 40.783 1.00 0.00 C +ATOM 5820 OD1 ASP 363 -8.844 21.819 41.153 1.00 0.00 O +ATOM 5821 OD2 ASP 363 -8.718 19.672 41.584 1.00 0.00 O1- +ATOM 5822 H ASP 363 -8.862 20.107 36.793 1.00 0.00 H +ATOM 5823 HA ASP 363 -9.933 21.864 38.772 1.00 0.00 H +ATOM 5824 HB2 ASP 363 -9.146 19.474 39.072 1.00 0.00 H +ATOM 5825 HB3 ASP 363 -7.486 20.070 39.098 1.00 0.00 H +ATOM 5826 N LYS 364 -8.421 23.850 38.623 1.00 0.00 N +ATOM 5827 CA LYS 364 -7.553 25.022 38.573 1.00 0.00 C +ATOM 5828 C LYS 364 -6.510 25.026 39.687 1.00 0.00 C +ATOM 5829 O LYS 364 -5.463 25.661 39.557 1.00 0.00 O +ATOM 5830 CB LYS 364 -8.385 26.303 38.635 1.00 0.00 C +ATOM 5831 CG LYS 364 -9.278 26.502 37.432 1.00 0.00 C +ATOM 5832 CD LYS 364 -10.130 27.743 37.572 1.00 0.00 C +ATOM 5833 CE LYS 364 -11.066 27.887 36.384 1.00 0.00 C +ATOM 5834 NZ LYS 364 -11.955 29.074 36.518 1.00 0.00 N1+ +ATOM 5835 H LYS 364 -9.413 23.985 38.753 1.00 0.00 H +ATOM 5836 HA LYS 364 -7.019 24.998 37.625 1.00 0.00 H +ATOM 5837 HB2 LYS 364 -8.993 26.286 39.541 1.00 0.00 H +ATOM 5838 HB3 LYS 364 -7.707 27.156 38.698 1.00 0.00 H +ATOM 5839 HG2 LYS 364 -8.663 26.591 36.536 1.00 0.00 H +ATOM 5840 HG3 LYS 364 -9.937 25.640 37.321 1.00 0.00 H +ATOM 5841 HD2 LYS 364 -10.722 27.673 38.486 1.00 0.00 H +ATOM 5842 HD3 LYS 364 -9.483 28.620 37.631 1.00 0.00 H +ATOM 5843 HE2 LYS 364 -10.485 27.961 35.463 1.00 0.00 H +ATOM 5844 HE3 LYS 364 -11.684 26.989 36.332 1.00 0.00 H +ATOM 5845 HZ1 LYS 364 -12.042 29.324 37.493 1.00 0.00 H +ATOM 5846 HZ2 LYS 364 -11.559 29.853 36.009 1.00 0.00 H +ATOM 5847 HZ3 LYS 364 -12.869 28.856 36.143 1.00 0.00 H +ATOM 5848 N THR 365 -6.790 24.311 40.775 1.00 0.00 N +ATOM 5849 CA THR 365 -5.866 24.249 41.905 1.00 0.00 C +ATOM 5850 C THR 365 -4.778 23.202 41.668 1.00 0.00 C +ATOM 5851 O THR 365 -4.157 22.712 42.609 1.00 0.00 O +ATOM 5852 CB THR 365 -6.607 23.940 43.237 1.00 0.00 C +ATOM 5853 CG2 THR 365 -7.643 25.014 43.541 1.00 0.00 C +ATOM 5854 OG1 THR 365 -7.261 22.667 43.156 1.00 0.00 O +ATOM 5855 H THR 365 -7.648 23.779 40.822 1.00 0.00 H +ATOM 5856 HA THR 365 -5.375 25.217 42.015 1.00 0.00 H +ATOM 5857 HB THR 365 -5.887 23.918 44.056 1.00 0.00 H +ATOM 5858 HG1 THR 365 -7.873 22.652 42.410 1.00 0.00 H +ATOM 5859 HG21 THR 365 -8.112 24.801 44.502 1.00 0.00 H +ATOM 5860 HG22 THR 365 -7.159 25.990 43.595 1.00 0.00 H +ATOM 5861 HG23 THR 365 -8.415 25.035 42.771 1.00 0.00 H +ATOM 5862 N ILE 366 -4.556 22.868 40.400 1.00 0.00 N +ATOM 5863 CA ILE 366 -3.541 21.897 39.996 1.00 0.00 C +ATOM 5864 C ILE 366 -2.890 22.350 38.689 1.00 0.00 C +ATOM 5865 O ILE 366 -1.685 22.194 38.484 1.00 0.00 O +ATOM 5866 CB ILE 366 -4.145 20.475 39.798 1.00 0.00 C +ATOM 5867 CG1 ILE 366 -4.678 19.896 41.115 1.00 0.00 C +ATOM 5868 CG2 ILE 366 -3.119 19.527 39.186 1.00 0.00 C +ATOM 5869 CD1 ILE 366 -3.607 19.460 42.093 1.00 0.00 C +ATOM 5870 H ILE 366 -5.118 23.290 39.676 1.00 0.00 H +ATOM 5871 HA ILE 366 -2.752 21.857 40.747 1.00 0.00 H +ATOM 5872 HB ILE 366 -4.984 20.549 39.107 1.00 0.00 H +ATOM 5873 HG12 ILE 366 -5.354 20.598 41.598 1.00 0.00 H +ATOM 5874 HG13 ILE 366 -5.282 19.021 40.876 1.00 0.00 H +ATOM 5875 HG21 ILE 366 -3.520 18.527 39.217 1.00 0.00 H +ATOM 5876 HG22 ILE 366 -2.935 19.781 38.143 1.00 0.00 H +ATOM 5877 HG23 ILE 366 -2.177 19.559 39.734 1.00 0.00 H +ATOM 5878 HD11 ILE 366 -4.064 19.273 43.065 1.00 0.00 H +ATOM 5879 HD12 ILE 366 -3.164 18.528 41.749 1.00 0.00 H +ATOM 5880 HD13 ILE 366 -2.844 20.227 42.213 1.00 0.00 H +ATOM 5881 N TRP 367 -3.702 22.931 37.811 1.00 0.00 N +ATOM 5882 CA TRP 367 -3.281 23.207 36.444 1.00 0.00 C +ATOM 5883 C TRP 367 -3.180 24.696 36.102 1.00 0.00 C +ATOM 5884 O TRP 367 -2.699 25.057 35.027 1.00 0.00 O +ATOM 5885 CB TRP 367 -4.245 22.534 35.462 1.00 0.00 C +ATOM 5886 CG TRP 367 -4.378 21.043 35.627 1.00 0.00 C +ATOM 5887 CD1 TRP 367 -5.416 20.367 36.204 1.00 0.00 C +ATOM 5888 CD2 TRP 367 -3.443 20.046 35.195 1.00 0.00 C +ATOM 5889 CE2 TRP 367 -3.980 18.789 35.543 1.00 0.00 C +ATOM 5890 CE3 TRP 367 -2.204 20.094 34.548 1.00 0.00 C +ATOM 5891 NE1 TRP 367 -5.186 19.012 36.156 1.00 0.00 N +ATOM 5892 CZ2 TRP 367 -3.321 17.593 35.268 1.00 0.00 C +ATOM 5893 CZ3 TRP 367 -1.550 18.904 34.276 1.00 0.00 C +ATOM 5894 CH2 TRP 367 -2.111 17.671 34.635 1.00 0.00 C +ATOM 5895 H TRP 367 -4.684 23.024 38.029 1.00 0.00 H +ATOM 5896 HA TRP 367 -2.296 22.776 36.266 1.00 0.00 H +ATOM 5897 HB2 TRP 367 -5.232 22.985 35.576 1.00 0.00 H +ATOM 5898 HB3 TRP 367 -3.910 22.729 34.443 1.00 0.00 H +ATOM 5899 HD1 TRP 367 -6.318 20.817 36.580 1.00 0.00 H +ATOM 5900 HE1 TRP 367 -5.813 18.319 36.541 1.00 0.00 H +ATOM 5901 HE3 TRP 367 -1.759 21.040 34.278 1.00 0.00 H +ATOM 5902 HZ2 TRP 367 -3.745 16.641 35.543 1.00 0.00 H +ATOM 5903 HZ3 TRP 367 -0.592 18.926 33.775 1.00 0.00 H +ATOM 5904 HH2 TRP 367 -1.577 16.761 34.404 1.00 0.00 H +ATOM 5905 N GLY 368 -3.635 25.556 37.005 1.00 0.00 N +ATOM 5906 CA GLY 368 -3.652 26.983 36.742 1.00 0.00 C +ATOM 5907 C GLY 368 -5.015 27.425 36.250 1.00 0.00 C +ATOM 5908 O GLY 368 -5.952 26.630 36.217 1.00 0.00 O +ATOM 5909 H GLY 368 -4.030 25.225 37.873 1.00 0.00 H +ATOM 5910 HA2 GLY 368 -3.432 27.512 37.669 1.00 0.00 H +ATOM 5911 HA3 GLY 368 -2.894 27.263 36.009 1.00 0.00 H +ATOM 5912 N ASP 369 -5.136 28.693 35.869 1.00 0.00 N +ATOM 5913 CA ASP 369 -6.414 29.217 35.396 1.00 0.00 C +ATOM 5914 C ASP 369 -6.604 28.940 33.910 1.00 0.00 C +ATOM 5915 O ASP 369 -7.729 28.934 33.410 1.00 0.00 O +ATOM 5916 CB ASP 369 -6.521 30.721 35.664 1.00 0.00 C +ATOM 5917 CG ASP 369 -6.562 31.050 37.144 1.00 0.00 C +ATOM 5918 OD1 ASP 369 -6.901 30.156 37.950 1.00 0.00 O +ATOM 5919 OD2 ASP 369 -6.260 32.207 37.502 1.00 0.00 O1- +ATOM 5920 H ASP 369 -4.343 29.316 35.911 1.00 0.00 H +ATOM 5921 HA ASP 369 -7.229 28.724 35.927 1.00 0.00 H +ATOM 5922 HB2 ASP 369 -5.676 31.232 35.200 1.00 0.00 H +ATOM 5923 HB3 ASP 369 -7.438 31.098 35.210 1.00 0.00 H +ATOM 5924 N ASP 370 -5.497 28.704 33.214 1.00 0.00 N +ATOM 5925 CA ASP 370 -5.523 28.456 31.777 1.00 0.00 C +ATOM 5926 C ASP 370 -5.855 26.998 31.459 1.00 0.00 C +ATOM 5927 O ASP 370 -5.163 26.353 30.670 1.00 0.00 O +ATOM 5928 CB ASP 370 -4.176 28.845 31.152 1.00 0.00 C +ATOM 5929 CG ASP 370 -2.999 28.111 31.783 1.00 0.00 C +ATOM 5930 OD1 ASP 370 -1.970 27.934 31.096 1.00 0.00 O +ATOM 5931 OD2 ASP 370 -3.104 27.705 32.960 1.00 0.00 O1- +ATOM 5932 H ASP 370 -4.600 28.687 33.680 1.00 0.00 H +ATOM 5933 HA ASP 370 -6.291 29.082 31.322 1.00 0.00 H +ATOM 5934 HB2 ASP 370 -4.204 28.663 30.079 1.00 0.00 H +ATOM 5935 HB3 ASP 370 -4.025 29.916 31.295 1.00 0.00 H +ATOM 5936 N VAL 371 -6.922 26.484 32.065 1.00 0.00 N +ATOM 5937 CA VAL 371 -7.279 25.077 31.915 1.00 0.00 C +ATOM 5938 C VAL 371 -7.736 24.729 30.500 1.00 0.00 C +ATOM 5939 O VAL 371 -7.344 23.697 29.955 1.00 0.00 O +ATOM 5940 CB VAL 371 -8.388 24.662 32.911 1.00 0.00 C +ATOM 5941 CG1 VAL 371 -7.802 24.429 34.298 1.00 0.00 C +ATOM 5942 CG2 VAL 371 -9.504 25.704 32.956 1.00 0.00 C +ATOM 5943 H VAL 371 -7.457 27.055 32.705 1.00 0.00 H +ATOM 5944 HA VAL 371 -6.394 24.474 32.126 1.00 0.00 H +ATOM 5945 HB VAL 371 -8.824 23.719 32.580 1.00 0.00 H +ATOM 5946 HG11 VAL 371 -8.545 24.630 35.071 1.00 0.00 H +ATOM 5947 HG12 VAL 371 -7.472 23.392 34.385 1.00 0.00 H +ATOM 5948 HG13 VAL 371 -6.941 25.079 34.459 1.00 0.00 H +ATOM 5949 HG21 VAL 371 -10.321 25.317 33.567 1.00 0.00 H +ATOM 5950 HG22 VAL 371 -9.163 26.632 33.412 1.00 0.00 H +ATOM 5951 HG23 VAL 371 -9.906 25.905 31.980 1.00 0.00 H +ATOM 5952 N GLU 372 -8.552 25.591 29.901 1.00 0.00 N +ATOM 5953 CA GLU 372 -9.143 25.288 28.601 1.00 0.00 C +ATOM 5954 C GLU 372 -8.131 25.409 27.459 1.00 0.00 C +ATOM 5955 O GLU 372 -8.367 24.906 26.359 1.00 0.00 O +ATOM 5956 CB GLU 372 -10.346 26.200 28.337 1.00 0.00 C +ATOM 5957 CG GLU 372 -11.481 26.068 29.355 1.00 0.00 C +ATOM 5958 CD GLU 372 -12.256 24.762 29.234 1.00 0.00 C +ATOM 5959 OE1 GLU 372 -12.064 24.031 28.237 1.00 0.00 O +ATOM 5960 OE2 GLU 372 -13.068 24.468 30.140 1.00 0.00 O1- +ATOM 5961 H GLU 372 -8.830 26.436 30.378 1.00 0.00 H +ATOM 5962 HA GLU 372 -9.500 24.257 28.614 1.00 0.00 H +ATOM 5963 HB2 GLU 372 -9.997 27.234 28.354 1.00 0.00 H +ATOM 5964 HB3 GLU 372 -10.739 26.011 27.337 1.00 0.00 H +ATOM 5965 HG2 GLU 372 -11.120 26.201 30.365 1.00 0.00 H +ATOM 5966 HG3 GLU 372 -12.184 26.881 29.166 1.00 0.00 H +ATOM 5967 N GLU 373 -7.003 26.059 27.727 1.00 0.00 N +ATOM 5968 CA GLU 373 -6.003 26.322 26.695 1.00 0.00 C +ATOM 5969 C GLU 373 -5.113 25.097 26.455 1.00 0.00 C +ATOM 5970 O GLU 373 -4.778 24.366 27.389 1.00 0.00 O +ATOM 5971 CB GLU 373 -5.162 27.546 27.086 1.00 0.00 C +ATOM 5972 CG GLU 373 -3.840 27.702 26.340 1.00 0.00 C +ATOM 5973 CD GLU 373 -2.921 28.735 26.974 1.00 0.00 C +ATOM 5974 OE1 GLU 373 -2.473 28.517 28.123 1.00 0.00 O +ATOM 5975 OE2 GLU 373 -2.649 29.765 26.320 1.00 0.00 O1- +ATOM 5976 H GLU 373 -6.832 26.413 28.657 1.00 0.00 H +ATOM 5977 HA GLU 373 -6.512 26.561 25.760 1.00 0.00 H +ATOM 5978 HB2 GLU 373 -5.758 28.450 26.956 1.00 0.00 H +ATOM 5979 HB3 GLU 373 -4.921 27.456 28.144 1.00 0.00 H +ATOM 5980 HG2 GLU 373 -3.284 26.768 26.346 1.00 0.00 H +ATOM 5981 HG3 GLU 373 -4.046 27.966 25.301 1.00 0.00 H +ATOM 5982 N PHE 374 -4.737 24.875 25.197 1.00 0.00 N +ATOM 5983 CA PHE 374 -3.954 23.702 24.818 1.00 0.00 C +ATOM 5984 C PHE 374 -2.445 23.952 24.888 1.00 0.00 C +ATOM 5985 O PHE 374 -1.830 24.370 23.909 1.00 0.00 O +ATOM 5986 CB PHE 374 -4.346 23.250 23.408 1.00 0.00 C +ATOM 5987 CG PHE 374 -3.744 21.934 22.999 1.00 0.00 C +ATOM 5988 CD1 PHE 374 -4.351 20.742 23.350 1.00 0.00 C +ATOM 5989 CD2 PHE 374 -2.580 21.888 22.252 1.00 0.00 C +ATOM 5990 CE1 PHE 374 -3.800 19.528 22.972 1.00 0.00 C +ATOM 5991 CE2 PHE 374 -2.027 20.678 21.875 1.00 0.00 C +ATOM 5992 CZ PHE 374 -2.636 19.499 22.236 1.00 0.00 C +ATOM 5993 H PHE 374 -5.023 25.515 24.471 1.00 0.00 H +ATOM 5994 HA PHE 374 -4.195 22.881 25.495 1.00 0.00 H +ATOM 5995 HB2 PHE 374 -5.432 23.148 23.370 1.00 0.00 H +ATOM 5996 HB3 PHE 374 -4.076 24.020 22.684 1.00 0.00 H +ATOM 5997 HD1 PHE 374 -5.246 20.761 23.922 1.00 0.00 H +ATOM 5998 HD2 PHE 374 -2.108 22.805 21.932 1.00 0.00 H +ATOM 5999 HE1 PHE 374 -4.293 18.604 23.241 1.00 0.00 H +ATOM 6000 HE2 PHE 374 -1.141 20.634 21.269 1.00 0.00 H +ATOM 6001 HZ PHE 374 -2.205 18.552 21.953 1.00 0.00 H +ATOM 6002 N ARG 375 -1.851 23.689 26.047 1.00 0.00 N +ATOM 6003 CA ARG 375 -0.409 23.838 26.210 1.00 0.00 C +ATOM 6004 C ARG 375 0.259 22.519 26.571 1.00 0.00 C +ATOM 6005 O ARG 375 0.274 22.127 27.736 1.00 0.00 O +ATOM 6006 CB ARG 375 -0.083 24.878 27.286 1.00 0.00 C +ATOM 6007 CG ARG 375 -0.091 26.323 26.818 1.00 0.00 C +ATOM 6008 CD ARG 375 0.852 27.171 27.666 1.00 0.00 C +ATOM 6009 NE ARG 375 0.792 26.811 29.083 1.00 0.00 N +ATOM 6010 CZ ARG 375 1.766 26.185 29.740 1.00 0.00 C +ATOM 6011 NH1 ARG 375 2.888 25.855 29.110 1.00 0.00 N1+ +ATOM 6012 NH2 ARG 375 1.621 25.893 31.026 1.00 0.00 N +ATOM 6013 H ARG 375 -2.396 23.339 26.823 1.00 0.00 H +ATOM 6014 HA ARG 375 0.049 24.209 25.295 1.00 0.00 H +ATOM 6015 HB2 ARG 375 -0.745 24.754 28.145 1.00 0.00 H +ATOM 6016 HB3 ARG 375 0.934 24.650 27.605 1.00 0.00 H +ATOM 6017 HG2 ARG 375 0.229 26.392 25.778 1.00 0.00 H +ATOM 6018 HG3 ARG 375 -1.103 26.709 26.895 1.00 0.00 H +ATOM 6019 HD2 ARG 375 1.860 27.076 27.266 1.00 0.00 H +ATOM 6020 HD3 ARG 375 0.560 28.217 27.560 1.00 0.00 H +ATOM 6021 HE ARG 375 -0.047 27.075 29.586 1.00 0.00 H +ATOM 6022 HH11 ARG 375 2.983 26.047 28.124 1.00 0.00 H +ATOM 6023 HH12 ARG 375 3.632 25.388 29.606 1.00 0.00 H +ATOM 6024 HH21 ARG 375 0.771 26.165 31.501 1.00 0.00 H +ATOM 6025 HH22 ARG 375 2.360 25.428 31.529 1.00 0.00 H +ATOM 6026 N PRO 376 0.824 21.830 25.570 1.00 0.00 N +ATOM 6027 CA PRO 376 1.549 20.576 25.807 1.00 0.00 C +ATOM 6028 C PRO 376 2.682 20.700 26.830 1.00 0.00 C +ATOM 6029 O PRO 376 3.046 19.700 27.447 1.00 0.00 O +ATOM 6030 CB PRO 376 2.108 20.234 24.424 1.00 0.00 C +ATOM 6031 CG PRO 376 1.148 20.845 23.484 1.00 0.00 C +ATOM 6032 CD PRO 376 0.688 22.122 24.133 1.00 0.00 C +ATOM 6033 HA PRO 376 0.846 19.809 26.124 1.00 0.00 H +ATOM 6034 HB2 PRO 376 3.084 20.702 24.291 1.00 0.00 H +ATOM 6035 HB3 PRO 376 2.186 19.156 24.277 1.00 0.00 H +ATOM 6036 HG2 PRO 376 1.623 21.026 22.525 1.00 0.00 H +ATOM 6037 HG3 PRO 376 0.298 20.173 23.362 1.00 0.00 H +ATOM 6038 HD2 PRO 376 1.347 22.946 23.856 1.00 0.00 H +ATOM 6039 HD3 PRO 376 -0.343 22.329 23.856 1.00 0.00 H +ATOM 6040 N GLU 377 3.208 21.907 27.023 1.00 0.00 N +ATOM 6041 CA GLU 377 4.380 22.112 27.874 1.00 0.00 C +ATOM 6042 C GLU 377 4.122 21.834 29.360 1.00 0.00 C +ATOM 6043 O GLU 377 5.048 21.886 30.171 1.00 0.00 O +ATOM 6044 CB GLU 377 4.913 23.538 27.700 1.00 0.00 C +ATOM 6045 CG GLU 377 5.665 23.773 26.392 1.00 0.00 C +ATOM 6046 CD GLU 377 4.747 23.965 25.194 1.00 0.00 C +ATOM 6047 OE1 GLU 377 3.581 24.381 25.385 1.00 0.00 O +ATOM 6048 OE2 GLU 377 5.197 23.704 24.056 1.00 0.00 O1- +ATOM 6049 H GLU 377 2.867 22.695 26.489 1.00 0.00 H +ATOM 6050 HA GLU 377 5.161 21.421 27.558 1.00 0.00 H +ATOM 6051 HB2 GLU 377 4.096 24.239 27.776 1.00 0.00 H +ATOM 6052 HB3 GLU 377 5.616 23.752 28.506 1.00 0.00 H +ATOM 6053 HG2 GLU 377 6.264 24.679 26.499 1.00 0.00 H +ATOM 6054 HG3 GLU 377 6.347 22.941 26.208 1.00 0.00 H +ATOM 6055 N ARG 378 2.871 21.541 29.713 1.00 0.00 N +ATOM 6056 CA ARG 378 2.529 21.159 31.082 1.00 0.00 C +ATOM 6057 C ARG 378 3.167 19.821 31.442 1.00 0.00 C +ATOM 6058 O ARG 378 3.500 19.565 32.600 1.00 0.00 O +ATOM 6059 CB ARG 378 1.011 21.066 31.261 1.00 0.00 C +ATOM 6060 CG ARG 378 0.228 22.296 30.839 1.00 0.00 C +ATOM 6061 CD ARG 378 -1.259 21.988 30.838 1.00 0.00 C +ATOM 6062 NE ARG 378 -2.041 22.961 30.082 1.00 0.00 N +ATOM 6063 CZ ARG 378 -2.652 24.014 30.618 1.00 0.00 C +ATOM 6064 NH1 ARG 378 -2.569 24.240 31.923 1.00 0.00 N1+ +ATOM 6065 NH2 ARG 378 -3.346 24.843 29.850 1.00 0.00 N +ATOM 6066 H ARG 378 2.143 21.523 29.012 1.00 0.00 H +ATOM 6067 HA ARG 378 2.914 21.917 31.766 1.00 0.00 H +ATOM 6068 HB2 ARG 378 0.663 20.221 30.664 1.00 0.00 H +ATOM 6069 HB3 ARG 378 0.789 20.848 32.307 1.00 0.00 H +ATOM 6070 HG2 ARG 378 0.409 23.083 31.572 1.00 0.00 H +ATOM 6071 HG3 ARG 378 0.565 22.696 29.899 1.00 0.00 H +ATOM 6072 HD2 ARG 378 -1.411 21.022 30.362 1.00 0.00 H +ATOM 6073 HD3 ARG 378 -1.618 21.895 31.863 1.00 0.00 H +ATOM 6074 HE ARG 378 -2.151 22.791 29.092 1.00 0.00 H +ATOM 6075 HH11 ARG 378 -2.996 25.071 32.312 1.00 0.00 H +ATOM 6076 HH12 ARG 378 -2.062 23.611 32.523 1.00 0.00 H +ATOM 6077 HH21 ARG 378 -3.485 24.655 28.868 1.00 0.00 H +ATOM 6078 HH22 ARG 378 -3.643 25.726 30.230 1.00 0.00 H +ATOM 6079 N PHE 379 3.327 18.970 30.433 1.00 0.00 N +ATOM 6080 CA PHE 379 3.848 17.621 30.622 1.00 0.00 C +ATOM 6081 C PHE 379 5.333 17.549 30.286 1.00 0.00 C +ATOM 6082 O PHE 379 5.882 16.465 30.080 1.00 0.00 O +ATOM 6083 CB PHE 379 3.056 16.621 29.769 1.00 0.00 C +ATOM 6084 CG PHE 379 1.607 16.510 30.159 1.00 0.00 C +ATOM 6085 CD1 PHE 379 0.661 17.372 29.629 1.00 0.00 C +ATOM 6086 CD2 PHE 379 1.194 15.551 31.072 1.00 0.00 C +ATOM 6087 CE1 PHE 379 -0.671 17.276 29.998 1.00 0.00 C +ATOM 6088 CE2 PHE 379 -0.134 15.449 31.443 1.00 0.00 C +ATOM 6089 CZ PHE 379 -1.067 16.314 30.906 1.00 0.00 C +ATOM 6090 H PHE 379 3.036 19.240 29.504 1.00 0.00 H +ATOM 6091 HA PHE 379 3.735 17.326 31.666 1.00 0.00 H +ATOM 6092 HB2 PHE 379 3.115 16.920 28.721 1.00 0.00 H +ATOM 6093 HB3 PHE 379 3.504 15.630 29.856 1.00 0.00 H +ATOM 6094 HD1 PHE 379 0.954 18.129 28.916 1.00 0.00 H +ATOM 6095 HD2 PHE 379 1.917 14.868 31.496 1.00 0.00 H +ATOM 6096 HE1 PHE 379 -1.423 17.899 29.599 1.00 0.00 H +ATOM 6097 HE2 PHE 379 -0.440 14.701 32.160 1.00 0.00 H +ATOM 6098 HZ PHE 379 -2.105 16.229 31.190 1.00 0.00 H +ATOM 6099 N GLU 380 5.976 18.712 30.235 1.00 0.00 N +ATOM 6100 CA GLU 380 7.406 18.795 29.965 1.00 0.00 C +ATOM 6101 C GLU 380 8.176 18.098 31.084 1.00 0.00 C +ATOM 6102 O GLU 380 9.257 17.550 30.867 1.00 0.00 O +ATOM 6103 CB GLU 380 7.836 20.260 29.820 1.00 0.00 C +ATOM 6104 CG GLU 380 9.328 20.487 29.606 1.00 0.00 C +ATOM 6105 CD GLU 380 9.695 21.964 29.600 1.00 0.00 C +ATOM 6106 OE1 GLU 380 9.050 22.742 30.337 1.00 0.00 O +ATOM 6107 OE2 GLU 380 10.625 22.347 28.856 1.00 0.00 O1- +ATOM 6108 H GLU 380 5.477 19.574 30.405 1.00 0.00 H +ATOM 6109 HA GLU 380 7.623 18.278 29.030 1.00 0.00 H +ATOM 6110 HB2 GLU 380 7.298 20.703 28.981 1.00 0.00 H +ATOM 6111 HB3 GLU 380 7.535 20.779 30.730 1.00 0.00 H +ATOM 6112 HG2 GLU 380 9.895 20.019 30.410 1.00 0.00 H +ATOM 6113 HG3 GLU 380 9.623 20.028 28.660 1.00 0.00 H +ATOM 6114 N ASN 381 7.592 18.101 32.279 1.00 0.00 N +ATOM 6115 CA ASN 381 8.189 17.426 33.423 1.00 0.00 C +ATOM 6116 C ASN 381 7.165 16.603 34.204 1.00 0.00 C +ATOM 6117 O ASN 381 6.383 17.152 34.982 1.00 0.00 O +ATOM 6118 CB ASN 381 8.855 18.442 34.346 1.00 0.00 C +ATOM 6119 CG ASN 381 9.924 17.821 35.209 1.00 0.00 C +ATOM 6120 ND2 ASN 381 10.986 18.574 35.467 1.00 0.00 N +ATOM 6121 OD1 ASN 381 9.805 16.670 35.631 1.00 0.00 O +ATOM 6122 H ASN 381 6.704 18.566 32.404 1.00 0.00 H +ATOM 6123 HA ASN 381 9.007 16.800 33.079 1.00 0.00 H +ATOM 6124 HB2 ASN 381 9.331 19.201 33.722 1.00 0.00 H +ATOM 6125 HB3 ASN 381 8.125 18.957 34.972 1.00 0.00 H +ATOM 6126 HD21 ASN 381 11.039 19.511 35.095 1.00 0.00 H +ATOM 6127 HD22 ASN 381 11.736 18.200 36.028 1.00 0.00 H +ATOM 6128 N PRO 382 7.176 15.276 33.998 1.00 0.00 N +ATOM 6129 CA PRO 382 6.229 14.344 34.623 1.00 0.00 C +ATOM 6130 C PRO 382 6.284 14.388 36.146 1.00 0.00 C +ATOM 6131 O PRO 382 5.241 14.363 36.801 1.00 0.00 O +ATOM 6132 CB PRO 382 6.687 12.974 34.107 1.00 0.00 C +ATOM 6133 CG PRO 382 7.453 13.266 32.864 1.00 0.00 C +ATOM 6134 CD PRO 382 8.127 14.581 33.114 1.00 0.00 C +ATOM 6135 HA PRO 382 5.219 14.561 34.271 1.00 0.00 H +ATOM 6136 HB2 PRO 382 7.353 12.492 34.824 1.00 0.00 H +ATOM 6137 HB3 PRO 382 5.835 12.324 33.905 1.00 0.00 H +ATOM 6138 HG2 PRO 382 8.178 12.481 32.644 1.00 0.00 H +ATOM 6139 HG3 PRO 382 6.758 13.373 32.030 1.00 0.00 H +ATOM 6140 HD2 PRO 382 9.077 14.434 33.630 1.00 0.00 H +ATOM 6141 HD3 PRO 382 8.268 15.095 32.163 1.00 0.00 H +ATOM 6142 N SER 383 7.500 14.453 36.683 1.00 0.00 N +ATOM 6143 CA SER 383 7.741 14.520 38.121 1.00 0.00 C +ATOM 6144 C SER 383 6.881 15.561 38.838 1.00 0.00 C +ATOM 6145 O SER 383 6.482 15.360 39.984 1.00 0.00 O +ATOM 6146 CB SER 383 9.221 14.815 38.377 1.00 0.00 C +ATOM 6147 OG SER 383 9.436 15.269 39.702 1.00 0.00 O +ATOM 6148 H SER 383 8.304 14.493 36.073 1.00 0.00 H +ATOM 6149 HA SER 383 7.510 13.545 38.551 1.00 0.00 H +ATOM 6150 HB2 SER 383 9.812 13.918 38.191 1.00 0.00 H +ATOM 6151 HB3 SER 383 9.556 15.603 37.712 1.00 0.00 H +ATOM 6152 HG SER 383 8.964 16.096 39.830 1.00 0.00 H +ATOM 6153 N ALA 384 6.592 16.664 38.153 1.00 0.00 N +ATOM 6154 CA ALA 384 5.833 17.769 38.736 1.00 0.00 C +ATOM 6155 C ALA 384 4.437 17.348 39.179 1.00 0.00 C +ATOM 6156 O ALA 384 4.076 17.498 40.347 1.00 0.00 O +ATOM 6157 CB ALA 384 5.736 18.922 37.743 1.00 0.00 C +ATOM 6158 H ALA 384 6.919 16.763 37.203 1.00 0.00 H +ATOM 6159 HA ALA 384 6.373 18.126 39.614 1.00 0.00 H +ATOM 6160 HB1 ALA 384 5.220 19.763 38.208 1.00 0.00 H +ATOM 6161 HB2 ALA 384 6.737 19.240 37.450 1.00 0.00 H +ATOM 6162 HB3 ALA 384 5.188 18.617 36.851 1.00 0.00 H +ATOM 6163 N ILE 385 3.668 16.819 38.230 1.00 0.00 N +ATOM 6164 CA ILE 385 2.257 16.484 38.422 1.00 0.00 C +ATOM 6165 C ILE 385 1.966 15.643 39.662 1.00 0.00 C +ATOM 6166 O ILE 385 2.530 14.558 39.830 1.00 0.00 O +ATOM 6167 CB ILE 385 1.711 15.715 37.205 1.00 0.00 C +ATOM 6168 CG1 ILE 385 2.235 16.326 35.904 1.00 0.00 C +ATOM 6169 CG2 ILE 385 0.187 15.667 37.239 1.00 0.00 C +ATOM 6170 CD1 ILE 385 1.945 15.485 34.687 1.00 0.00 C +ATOM 6171 H ILE 385 4.066 16.673 37.315 1.00 0.00 H +ATOM 6172 HA ILE 385 1.735 17.436 38.437 1.00 0.00 H +ATOM 6173 HB ILE 385 2.084 14.690 37.253 1.00 0.00 H +ATOM 6174 HG12 ILE 385 1.805 17.319 35.766 1.00 0.00 H +ATOM 6175 HG13 ILE 385 3.319 16.420 35.895 1.00 0.00 H +ATOM 6176 HG21 ILE 385 -0.166 15.277 38.179 1.00 0.00 H +ATOM 6177 HG22 ILE 385 -0.223 16.669 37.102 1.00 0.00 H +ATOM 6178 HG23 ILE 385 -0.192 15.014 36.453 1.00 0.00 H +ATOM 6179 HD11 ILE 385 0.871 15.405 34.513 1.00 0.00 H +ATOM 6180 HD12 ILE 385 2.399 15.958 33.815 1.00 0.00 H +ATOM 6181 HD13 ILE 385 2.376 14.489 34.808 1.00 0.00 H +ATOM 6182 N PRO 386 1.069 16.140 40.530 1.00 0.00 N +ATOM 6183 CA PRO 386 0.609 15.363 41.685 1.00 0.00 C +ATOM 6184 C PRO 386 -0.013 14.051 41.230 1.00 0.00 C +ATOM 6185 O PRO 386 -0.525 13.979 40.110 1.00 0.00 O +ATOM 6186 CB PRO 386 -0.442 16.271 42.336 1.00 0.00 C +ATOM 6187 CG PRO 386 -0.142 17.646 41.826 1.00 0.00 C +ATOM 6188 CD PRO 386 0.413 17.457 40.447 1.00 0.00 C +ATOM 6189 HA PRO 386 1.441 15.190 42.369 1.00 0.00 H +ATOM 6190 HB2 PRO 386 -1.442 15.985 42.008 1.00 0.00 H +ATOM 6191 HB3 PRO 386 -0.385 16.228 43.424 1.00 0.00 H +ATOM 6192 HG2 PRO 386 -1.018 18.286 41.818 1.00 0.00 H +ATOM 6193 HG3 PRO 386 0.628 18.095 42.455 1.00 0.00 H +ATOM 6194 HD2 PRO 386 -0.393 17.427 39.713 1.00 0.00 H +ATOM 6195 HD3 PRO 386 1.119 18.258 40.228 1.00 0.00 H +ATOM 6196 N GLN 387 0.031 13.021 42.065 1.00 0.00 N +ATOM 6197 CA GLN 387 -0.588 11.771 41.661 1.00 0.00 C +ATOM 6198 C GLN 387 -2.099 11.895 41.724 1.00 0.00 C +ATOM 6199 O GLN 387 -2.641 12.657 42.532 1.00 0.00 O +ATOM 6200 CB GLN 387 -0.105 10.597 42.513 1.00 0.00 C +ATOM 6201 CG GLN 387 0.915 9.733 41.783 1.00 0.00 C +ATOM 6202 CD GLN 387 0.551 9.515 40.314 1.00 0.00 C +ATOM 6203 NE2 GLN 387 1.416 9.981 39.416 1.00 0.00 N +ATOM 6204 OE1 GLN 387 -0.499 8.953 39.994 1.00 0.00 O +ATOM 6205 H GLN 387 0.469 13.099 42.970 1.00 0.00 H +ATOM 6206 HA GLN 387 -0.342 11.631 40.613 1.00 0.00 H +ATOM 6207 HB2 GLN 387 0.313 10.947 43.459 1.00 0.00 H +ATOM 6208 HB3 GLN 387 -0.956 9.956 42.750 1.00 0.00 H +ATOM 6209 HG2 GLN 387 1.886 10.228 41.844 1.00 0.00 H +ATOM 6210 HG3 GLN 387 1.001 8.768 42.283 1.00 0.00 H +ATOM 6211 HE21 GLN 387 1.283 9.781 38.423 1.00 0.00 H +ATOM 6212 HE22 GLN 387 2.237 10.489 39.730 1.00 0.00 H +ATOM 6213 N HIE 388 -2.751 11.157 40.828 1.00 0.00 N +ATOM 6214 CA HIE 388 -4.203 11.123 40.692 1.00 0.00 C +ATOM 6215 C HIE 388 -4.753 12.447 40.163 1.00 0.00 C +ATOM 6216 O HIE 388 -5.959 12.687 40.208 1.00 0.00 O +ATOM 6217 CB HIE 388 -4.865 10.760 42.029 1.00 0.00 C +ATOM 6218 CG HIE 388 -4.375 9.472 42.615 1.00 0.00 C +ATOM 6219 CD2 HIE 388 -4.376 9.015 43.890 1.00 0.00 C +ATOM 6220 ND1 HIE 388 -3.784 8.484 41.856 1.00 0.00 N +ATOM 6221 CE1 HIE 388 -3.451 7.471 42.635 1.00 0.00 C +ATOM 6222 NE2 HIE 388 -3.797 7.768 43.874 1.00 0.00 N +ATOM 6223 H HIE 388 -2.214 10.552 40.221 1.00 0.00 H +ATOM 6224 HA HIE 388 -4.450 10.353 39.964 1.00 0.00 H +ATOM 6225 HB2 HIE 388 -4.763 11.558 42.762 1.00 0.00 H +ATOM 6226 HB3 HIE 388 -5.934 10.638 41.855 1.00 0.00 H +ATOM 6227 HD2 HIE 388 -4.726 9.528 44.766 1.00 0.00 H +ATOM 6228 HE1 HIE 388 -2.975 6.555 42.314 1.00 0.00 H +ATOM 6229 HE2 HIE 388 -3.663 7.172 44.680 1.00 0.00 H +ATOM 6230 N ALA 389 -3.876 13.302 39.649 1.00 0.00 N +ATOM 6231 CA ALA 389 -4.322 14.552 39.040 1.00 0.00 C +ATOM 6232 C ALA 389 -4.558 14.348 37.549 1.00 0.00 C +ATOM 6233 O ALA 389 -5.254 15.130 36.905 1.00 0.00 O +ATOM 6234 CB ALA 389 -3.309 15.660 39.276 1.00 0.00 C +ATOM 6235 H ALA 389 -2.888 13.093 39.650 1.00 0.00 H +ATOM 6236 HA ALA 389 -5.262 14.873 39.488 1.00 0.00 H +ATOM 6237 HB1 ALA 389 -3.710 16.558 38.825 1.00 0.00 H +ATOM 6238 HB2 ALA 389 -3.118 15.805 40.336 1.00 0.00 H +ATOM 6239 HB3 ALA 389 -2.374 15.414 38.778 1.00 0.00 H +ATOM 6240 N PHE 390 -3.975 13.278 37.017 1.00 0.00 N +ATOM 6241 CA PHE 390 -4.072 12.948 35.602 1.00 0.00 C +ATOM 6242 C PHE 390 -4.382 11.464 35.453 1.00 0.00 C +ATOM 6243 O PHE 390 -3.498 10.617 35.596 1.00 0.00 O +ATOM 6244 CB PHE 390 -2.769 13.314 34.882 1.00 0.00 C +ATOM 6245 CG PHE 390 -2.797 13.082 33.395 1.00 0.00 C +ATOM 6246 CD1 PHE 390 -3.631 13.828 32.576 1.00 0.00 C +ATOM 6247 CD2 PHE 390 -1.962 12.138 32.813 1.00 0.00 C +ATOM 6248 CE1 PHE 390 -3.643 13.624 31.208 1.00 0.00 C +ATOM 6249 CE2 PHE 390 -1.972 11.928 31.446 1.00 0.00 C +ATOM 6250 CZ PHE 390 -2.811 12.672 30.644 1.00 0.00 C +ATOM 6251 H PHE 390 -3.409 12.678 37.598 1.00 0.00 H +ATOM 6252 HA PHE 390 -4.880 13.517 35.144 1.00 0.00 H +ATOM 6253 HB2 PHE 390 -2.571 14.374 35.049 1.00 0.00 H +ATOM 6254 HB3 PHE 390 -1.940 12.760 35.326 1.00 0.00 H +ATOM 6255 HD1 PHE 390 -4.287 14.571 33.005 1.00 0.00 H +ATOM 6256 HD2 PHE 390 -1.298 11.554 33.434 1.00 0.00 H +ATOM 6257 HE1 PHE 390 -4.292 14.200 30.576 1.00 0.00 H +ATOM 6258 HE2 PHE 390 -1.322 11.184 31.008 1.00 0.00 H +ATOM 6259 HZ PHE 390 -2.816 12.509 29.577 1.00 0.00 H +ATOM 6260 N LYS 391 -5.643 11.150 35.170 1.00 0.00 N +ATOM 6261 CA LYS 391 -6.091 9.759 35.153 1.00 0.00 C +ATOM 6262 C LYS 391 -6.910 9.372 33.918 1.00 0.00 C +ATOM 6263 O LYS 391 -8.061 8.959 34.047 1.00 0.00 O +ATOM 6264 CB LYS 391 -6.915 9.469 36.417 1.00 0.00 C +ATOM 6265 CG LYS 391 -6.079 9.265 37.675 1.00 0.00 C +ATOM 6266 CD LYS 391 -5.055 8.159 37.443 1.00 0.00 C +ATOM 6267 CE LYS 391 -4.418 7.690 38.728 1.00 0.00 C +ATOM 6268 NZ LYS 391 -5.449 7.209 39.675 1.00 0.00 N1+ +ATOM 6269 H LYS 391 -6.325 11.885 35.034 1.00 0.00 H +ATOM 6270 HA LYS 391 -5.235 9.093 35.105 1.00 0.00 H +ATOM 6271 HB2 LYS 391 -7.633 10.274 36.584 1.00 0.00 H +ATOM 6272 HB3 LYS 391 -7.477 8.541 36.300 1.00 0.00 H +ATOM 6273 HG2 LYS 391 -5.565 10.192 37.931 1.00 0.00 H +ATOM 6274 HG3 LYS 391 -6.766 9.013 38.483 1.00 0.00 H +ATOM 6275 HD2 LYS 391 -5.539 7.373 36.934 1.00 0.00 H +ATOM 6276 HD3 LYS 391 -4.242 8.517 36.818 1.00 0.00 H +ATOM 6277 HE2 LYS 391 -3.714 6.885 38.514 1.00 0.00 H +ATOM 6278 HE3 LYS 391 -3.873 8.521 39.177 1.00 0.00 H +ATOM 6279 HZ1 LYS 391 -5.834 6.347 39.325 1.00 0.00 H +ATOM 6280 HZ2 LYS 391 -5.023 7.027 40.575 1.00 0.00 H +ATOM 6281 HZ3 LYS 391 -6.181 7.895 39.792 1.00 0.00 H +ATOM 6282 N PRO 392 -6.314 9.476 32.718 1.00 0.00 N +ATOM 6283 CA PRO 392 -7.051 9.099 31.508 1.00 0.00 C +ATOM 6284 C PRO 392 -7.099 7.587 31.309 1.00 0.00 C +ATOM 6285 O PRO 392 -7.826 7.107 30.438 1.00 0.00 O +ATOM 6286 CB PRO 392 -6.242 9.760 30.397 1.00 0.00 C +ATOM 6287 CG PRO 392 -4.846 9.703 30.910 1.00 0.00 C +ATOM 6288 CD PRO 392 -4.936 9.894 32.405 1.00 0.00 C +ATOM 6289 HA PRO 392 -8.065 9.501 31.519 1.00 0.00 H +ATOM 6290 HB2 PRO 392 -6.346 9.245 29.441 1.00 0.00 H +ATOM 6291 HB3 PRO 392 -6.550 10.802 30.298 1.00 0.00 H +ATOM 6292 HG2 PRO 392 -4.451 8.731 30.705 1.00 0.00 H +ATOM 6293 HG3 PRO 392 -4.222 10.455 30.435 1.00 0.00 H +ATOM 6294 HD2 PRO 392 -4.197 9.282 32.922 1.00 0.00 H +ATOM 6295 HD3 PRO 392 -4.807 10.950 32.643 1.00 0.00 H +ATOM 6296 N PHE 393 -6.329 6.851 32.106 1.00 0.00 N +ATOM 6297 CA PHE 393 -6.257 5.399 31.971 1.00 0.00 C +ATOM 6298 C PHE 393 -6.717 4.668 33.230 1.00 0.00 C +ATOM 6299 O PHE 393 -6.374 3.505 33.439 1.00 0.00 O +ATOM 6300 CB PHE 393 -4.834 4.964 31.612 1.00 0.00 C +ATOM 6301 CG PHE 393 -4.349 5.511 30.303 1.00 0.00 C +ATOM 6302 CD1 PHE 393 -4.759 4.943 29.106 1.00 0.00 C +ATOM 6303 CD2 PHE 393 -3.488 6.597 30.268 1.00 0.00 C +ATOM 6304 CE1 PHE 393 -4.319 5.449 27.895 1.00 0.00 C +ATOM 6305 CE2 PHE 393 -3.044 7.106 29.063 1.00 0.00 C +ATOM 6306 CZ PHE 393 -3.459 6.530 27.874 1.00 0.00 C +ATOM 6307 H PHE 393 -5.748 7.297 32.800 1.00 0.00 H +ATOM 6308 HA PHE 393 -6.911 5.063 31.167 1.00 0.00 H +ATOM 6309 HB2 PHE 393 -4.159 5.283 32.408 1.00 0.00 H +ATOM 6310 HB3 PHE 393 -4.773 3.882 31.569 1.00 0.00 H +ATOM 6311 HD1 PHE 393 -5.430 4.097 29.114 1.00 0.00 H +ATOM 6312 HD2 PHE 393 -3.141 7.038 31.190 1.00 0.00 H +ATOM 6313 HE1 PHE 393 -4.649 5.002 26.969 1.00 0.00 H +ATOM 6314 HE2 PHE 393 -2.365 7.946 29.051 1.00 0.00 H +ATOM 6315 HZ PHE 393 -3.106 6.918 26.931 1.00 0.00 H +ATOM 6316 N GLY 394 -7.501 5.345 34.061 1.00 0.00 N +ATOM 6317 CA GLY 394 -8.065 4.705 35.233 1.00 0.00 C +ATOM 6318 C GLY 394 -7.063 4.611 36.363 1.00 0.00 C +ATOM 6319 O GLY 394 -6.095 5.367 36.396 1.00 0.00 O +ATOM 6320 H GLY 394 -7.760 6.299 33.852 1.00 0.00 H +ATOM 6321 HA2 GLY 394 -8.923 5.278 35.576 1.00 0.00 H +ATOM 6322 HA3 GLY 394 -8.416 3.705 34.974 1.00 0.00 H +ATOM 6323 N ASN 395 -7.284 3.678 37.286 1.00 0.00 N +ATOM 6324 CA ASN 395 -6.446 3.588 38.474 1.00 0.00 C +ATOM 6325 C ASN 395 -6.219 2.175 38.994 1.00 0.00 C +ATOM 6326 O ASN 395 -7.094 1.310 38.902 1.00 0.00 O +ATOM 6327 CB ASN 395 -7.048 4.438 39.594 1.00 0.00 C +ATOM 6328 CG ASN 395 -6.291 4.301 40.898 1.00 0.00 C +ATOM 6329 ND2 ASN 395 -6.893 3.617 41.866 1.00 0.00 N +ATOM 6330 OD1 ASN 395 -5.179 4.806 41.036 1.00 0.00 O +ATOM 6331 H ASN 395 -8.069 3.047 37.203 1.00 0.00 H +ATOM 6332 HA ASN 395 -5.459 3.994 38.248 1.00 0.00 H +ATOM 6333 HB2 ASN 395 -7.161 5.470 39.285 1.00 0.00 H +ATOM 6334 HB3 ASN 395 -8.067 4.082 39.759 1.00 0.00 H +ATOM 6335 HD21 ASN 395 -6.428 3.508 42.758 1.00 0.00 H +ATOM 6336 HD22 ASN 395 -7.802 3.205 41.719 1.00 0.00 H +ATOM 6337 N GLY 396 -5.028 1.954 39.541 1.00 0.00 N +ATOM 6338 CA GLY 396 -4.739 0.751 40.296 1.00 0.00 C +ATOM 6339 C GLY 396 -4.526 -0.482 39.452 1.00 0.00 C +ATOM 6340 O GLY 396 -4.118 -0.396 38.295 1.00 0.00 O +ATOM 6341 H GLY 396 -4.344 2.696 39.569 1.00 0.00 H +ATOM 6342 HA2 GLY 396 -3.842 0.916 40.893 1.00 0.00 H +ATOM 6343 HA3 GLY 396 -5.561 0.571 40.990 1.00 0.00 H +ATOM 6344 N GLN 397 -4.811 -1.640 40.039 1.00 0.00 N +ATOM 6345 CA GLN 397 -4.637 -2.913 39.354 1.00 0.00 C +ATOM 6346 C GLN 397 -5.643 -3.072 38.222 1.00 0.00 C +ATOM 6347 O GLN 397 -5.548 -3.999 37.414 1.00 0.00 O +ATOM 6348 CB GLN 397 -4.764 -4.071 40.344 1.00 0.00 C +ATOM 6349 CG GLN 397 -6.060 -4.074 41.133 1.00 0.00 C +ATOM 6350 CD GLN 397 -6.179 -5.279 42.046 1.00 0.00 C +ATOM 6351 NE2 GLN 397 -7.166 -5.253 42.934 1.00 0.00 N +ATOM 6352 OE1 GLN 397 -5.395 -6.226 41.952 1.00 0.00 O +ATOM 6353 H GLN 397 -5.120 -1.651 41.004 1.00 0.00 H +ATOM 6354 HA GLN 397 -3.636 -2.943 38.922 1.00 0.00 H +ATOM 6355 HB2 GLN 397 -4.668 -5.007 39.791 1.00 0.00 H +ATOM 6356 HB3 GLN 397 -3.932 -4.012 41.047 1.00 0.00 H +ATOM 6357 HG2 GLN 397 -6.146 -3.184 41.729 1.00 0.00 H +ATOM 6358 HG3 GLN 397 -6.900 -4.099 40.444 1.00 0.00 H +ATOM 6359 HE21 GLN 397 -7.279 -6.023 43.572 1.00 0.00 H +ATOM 6360 HE22 GLN 397 -7.758 -4.438 42.999 1.00 0.00 H +ATOM 6361 N ARG 398 -6.607 -2.160 38.168 1.00 0.00 N +ATOM 6362 CA ARG 398 -7.621 -2.182 37.127 1.00 0.00 C +ATOM 6363 C ARG 398 -7.584 -0.916 36.275 1.00 0.00 C +ATOM 6364 O ARG 398 -8.589 -0.522 35.680 1.00 0.00 O +ATOM 6365 CB ARG 398 -9.002 -2.384 37.742 1.00 0.00 C +ATOM 6366 CG ARG 398 -9.092 -3.666 38.543 1.00 0.00 C +ATOM 6367 CD ARG 398 -10.457 -4.302 38.436 1.00 0.00 C +ATOM 6368 NE ARG 398 -10.878 -4.469 37.047 1.00 0.00 N +ATOM 6369 CZ ARG 398 -12.062 -4.951 36.686 1.00 0.00 C +ATOM 6370 NH1 ARG 398 -12.939 -5.311 37.613 1.00 0.00 N1+ +ATOM 6371 NH2 ARG 398 -12.375 -5.065 35.402 1.00 0.00 N +ATOM 6372 H ARG 398 -6.638 -1.421 38.856 1.00 0.00 H +ATOM 6373 HA ARG 398 -7.439 -3.008 36.439 1.00 0.00 H +ATOM 6374 HB2 ARG 398 -9.230 -1.545 38.403 1.00 0.00 H +ATOM 6375 HB3 ARG 398 -9.729 -2.353 36.934 1.00 0.00 H +ATOM 6376 HG2 ARG 398 -8.338 -4.338 38.201 1.00 0.00 H +ATOM 6377 HG3 ARG 398 -8.891 -3.448 39.591 1.00 0.00 H +ATOM 6378 HD2 ARG 398 -10.427 -5.276 38.926 1.00 0.00 H +ATOM 6379 HD3 ARG 398 -11.173 -3.662 38.951 1.00 0.00 H +ATOM 6380 HE ARG 398 -10.215 -4.211 36.332 1.00 0.00 H +ATOM 6381 HH11 ARG 398 -12.652 -5.321 38.581 1.00 0.00 H +ATOM 6382 HH12 ARG 398 -13.914 -5.352 37.409 1.00 0.00 H +ATOM 6383 HH21 ARG 398 -11.683 -4.897 34.687 1.00 0.00 H +ATOM 6384 HH22 ARG 398 -13.243 -5.519 35.156 1.00 0.00 H +ATOM 6385 N ALA 399 -6.415 -0.284 36.226 1.00 0.00 N +ATOM 6386 CA ALA 399 -6.144 0.746 35.233 1.00 0.00 C +ATOM 6387 C ALA 399 -5.899 0.072 33.886 1.00 0.00 C +ATOM 6388 O ALA 399 -5.758 -1.154 33.814 1.00 0.00 O +ATOM 6389 CB ALA 399 -4.953 1.593 35.638 1.00 0.00 C +ATOM 6390 H ALA 399 -5.635 -0.629 36.768 1.00 0.00 H +ATOM 6391 HA ALA 399 -7.010 1.403 35.145 1.00 0.00 H +ATOM 6392 HB1 ALA 399 -4.729 2.348 34.888 1.00 0.00 H +ATOM 6393 HB2 ALA 399 -5.143 2.089 36.581 1.00 0.00 H +ATOM 6394 HB3 ALA 399 -4.074 0.956 35.751 1.00 0.00 H +ATOM 6395 N CYM 400 -5.843 0.873 32.825 1.00 0.00 N +ATOM 6396 CA CYM 400 -5.747 0.342 31.469 1.00 0.00 C +ATOM 6397 C CYM 400 -4.547 -0.579 31.261 1.00 0.00 C +ATOM 6398 O CYM 400 -3.405 -0.196 31.510 1.00 0.00 O +ATOM 6399 CB CYM 400 -5.692 1.485 30.452 1.00 0.00 C +ATOM 6400 SG CYM 400 -5.678 0.899 28.749 1.00 0.00 S +ATOM 6401 H CYM 400 -5.898 1.870 32.945 1.00 0.00 H +ATOM 6402 HA CYM 400 -6.658 -0.227 31.276 1.00 0.00 H +ATOM 6403 HB2 CYM 400 -6.554 2.137 30.598 1.00 0.00 H +ATOM 6404 HB3 CYM 400 -4.779 2.050 30.617 1.00 0.00 H +ATOM 6405 N ILE 401 -4.826 -1.796 30.800 1.00 0.00 N +ATOM 6406 CA ILE 401 -3.787 -2.778 30.508 1.00 0.00 C +ATOM 6407 C ILE 401 -3.125 -2.479 29.165 1.00 0.00 C +ATOM 6408 O ILE 401 -2.012 -2.934 28.895 1.00 0.00 O +ATOM 6409 CB ILE 401 -4.349 -4.217 30.479 1.00 0.00 C +ATOM 6410 CG1 ILE 401 -3.232 -5.244 30.684 1.00 0.00 C +ATOM 6411 CG2 ILE 401 -5.052 -4.489 29.165 1.00 0.00 C +ATOM 6412 CD1 ILE 401 -3.697 -6.673 30.565 1.00 0.00 C +ATOM 6413 H ILE 401 -5.787 -2.059 30.638 1.00 0.00 H +ATOM 6414 HA ILE 401 -3.030 -2.719 31.292 1.00 0.00 H +ATOM 6415 HB ILE 401 -5.068 -4.327 31.293 1.00 0.00 H +ATOM 6416 HG12 ILE 401 -2.430 -5.103 29.963 1.00 0.00 H +ATOM 6417 HG13 ILE 401 -2.814 -5.101 31.681 1.00 0.00 H +ATOM 6418 HG21 ILE 401 -5.661 -5.389 29.247 1.00 0.00 H +ATOM 6419 HG22 ILE 401 -5.732 -3.672 28.922 1.00 0.00 H +ATOM 6420 HG23 ILE 401 -4.342 -4.626 28.348 1.00 0.00 H +ATOM 6421 HD11 ILE 401 -3.941 -6.923 29.533 1.00 0.00 H +ATOM 6422 HD12 ILE 401 -2.905 -7.338 30.899 1.00 0.00 H +ATOM 6423 HD13 ILE 401 -4.572 -6.834 31.196 1.00 0.00 H +ATOM 6424 N GLY 402 -3.817 -1.711 28.326 1.00 0.00 N +ATOM 6425 CA GLY 402 -3.330 -1.410 26.994 1.00 0.00 C +ATOM 6426 C GLY 402 -2.768 -0.007 26.860 1.00 0.00 C +ATOM 6427 O GLY 402 -2.612 0.488 25.746 1.00 0.00 O +ATOM 6428 H GLY 402 -4.720 -1.355 28.600 1.00 0.00 H +ATOM 6429 HA2 GLY 402 -2.563 -2.123 26.692 1.00 0.00 H +ATOM 6430 HA3 GLY 402 -4.165 -1.509 26.301 1.00 0.00 H +ATOM 6431 N GLN 403 -2.451 0.626 27.990 1.00 0.00 N +ATOM 6432 CA GLN 403 -1.996 2.018 28.000 1.00 0.00 C +ATOM 6433 C GLN 403 -0.725 2.257 27.187 1.00 0.00 C +ATOM 6434 O GLN 403 -0.636 3.233 26.439 1.00 0.00 O +ATOM 6435 CB GLN 403 -1.763 2.498 29.431 1.00 0.00 C +ATOM 6436 CG GLN 403 -1.132 3.880 29.493 1.00 0.00 C +ATOM 6437 CD GLN 403 -0.979 4.405 30.903 1.00 0.00 C +ATOM 6438 NE2 GLN 403 -0.175 5.450 31.052 1.00 0.00 N +ATOM 6439 OE1 GLN 403 -1.575 3.882 31.850 1.00 0.00 O +ATOM 6440 H GLN 403 -2.595 0.163 28.877 1.00 0.00 H +ATOM 6441 HA GLN 403 -2.787 2.633 27.567 1.00 0.00 H +ATOM 6442 HB2 GLN 403 -2.724 2.518 29.944 1.00 0.00 H +ATOM 6443 HB3 GLN 403 -1.110 1.792 29.948 1.00 0.00 H +ATOM 6444 HG2 GLN 403 -0.132 3.849 29.059 1.00 0.00 H +ATOM 6445 HG3 GLN 403 -1.729 4.581 28.914 1.00 0.00 H +ATOM 6446 HE21 GLN 403 -0.026 5.825 31.976 1.00 0.00 H +ATOM 6447 HE22 GLN 403 0.279 5.857 30.249 1.00 0.00 H +ATOM 6448 N GLN 404 0.263 1.383 27.341 1.00 0.00 N +ATOM 6449 CA GLN 404 1.508 1.541 26.602 1.00 0.00 C +ATOM 6450 C GLN 404 1.295 1.219 25.130 1.00 0.00 C +ATOM 6451 O GLN 404 1.909 1.832 24.259 1.00 0.00 O +ATOM 6452 CB GLN 404 2.613 0.658 27.182 1.00 0.00 C +ATOM 6453 CG GLN 404 3.921 0.779 26.423 1.00 0.00 C +ATOM 6454 CD GLN 404 5.093 0.144 27.138 1.00 0.00 C +ATOM 6455 NE2 GLN 404 4.852 -0.375 28.337 1.00 0.00 N +ATOM 6456 OE1 GLN 404 6.208 0.124 26.615 1.00 0.00 O +ATOM 6457 H GLN 404 0.158 0.601 27.972 1.00 0.00 H +ATOM 6458 HA GLN 404 1.832 2.580 26.680 1.00 0.00 H +ATOM 6459 HB2 GLN 404 2.749 0.987 28.214 1.00 0.00 H +ATOM 6460 HB3 GLN 404 2.288 -0.384 27.181 1.00 0.00 H +ATOM 6461 HG2 GLN 404 3.820 0.303 25.448 1.00 0.00 H +ATOM 6462 HG3 GLN 404 4.148 1.836 26.278 1.00 0.00 H +ATOM 6463 HE21 GLN 404 3.921 -0.360 28.724 1.00 0.00 H +ATOM 6464 HE22 GLN 404 5.604 -0.811 28.847 1.00 0.00 H +ATOM 6465 N PHE 405 0.415 0.258 24.863 1.00 0.00 N +ATOM 6466 CA PHE 405 0.032 -0.101 23.501 1.00 0.00 C +ATOM 6467 C PHE 405 -0.576 1.100 22.766 1.00 0.00 C +ATOM 6468 O PHE 405 -0.220 1.392 21.621 1.00 0.00 O +ATOM 6469 CB PHE 405 -0.959 -1.272 23.525 1.00 0.00 C +ATOM 6470 CG PHE 405 -1.247 -1.861 22.171 1.00 0.00 C +ATOM 6471 CD1 PHE 405 -2.259 -1.347 21.369 1.00 0.00 C +ATOM 6472 CD2 PHE 405 -0.512 -2.940 21.703 1.00 0.00 C +ATOM 6473 CE1 PHE 405 -2.527 -1.891 20.118 1.00 0.00 C +ATOM 6474 CE2 PHE 405 -0.773 -3.491 20.454 1.00 0.00 C +ATOM 6475 CZ PHE 405 -1.784 -2.966 19.661 1.00 0.00 C +ATOM 6476 H PHE 405 -0.062 -0.205 25.622 1.00 0.00 H +ATOM 6477 HA PHE 405 0.919 -0.420 22.963 1.00 0.00 H +ATOM 6478 HB2 PHE 405 -0.552 -2.058 24.164 1.00 0.00 H +ATOM 6479 HB3 PHE 405 -1.904 -0.962 23.958 1.00 0.00 H +ATOM 6480 HD1 PHE 405 -2.847 -0.510 21.716 1.00 0.00 H +ATOM 6481 HD2 PHE 405 0.270 -3.369 22.314 1.00 0.00 H +ATOM 6482 HE1 PHE 405 -3.317 -1.478 19.508 1.00 0.00 H +ATOM 6483 HE2 PHE 405 -0.191 -4.328 20.098 1.00 0.00 H +ATOM 6484 HZ PHE 405 -1.992 -3.398 18.694 1.00 0.00 H +ATOM 6485 N ALA 406 -1.488 1.796 23.437 1.00 0.00 N +ATOM 6486 CA ALA 406 -2.191 2.922 22.840 1.00 0.00 C +ATOM 6487 C ALA 406 -1.241 4.066 22.510 1.00 0.00 C +ATOM 6488 O ALA 406 -1.249 4.593 21.393 1.00 0.00 O +ATOM 6489 CB ALA 406 -3.293 3.409 23.765 1.00 0.00 C +ATOM 6490 H ALA 406 -1.745 1.516 24.373 1.00 0.00 H +ATOM 6491 HA ALA 406 -2.655 2.586 21.911 1.00 0.00 H +ATOM 6492 HB1 ALA 406 -3.822 4.242 23.300 1.00 0.00 H +ATOM 6493 HB2 ALA 406 -4.002 2.600 23.946 1.00 0.00 H +ATOM 6494 HB3 ALA 406 -2.875 3.736 24.718 1.00 0.00 H +ATOM 6495 N LEU 407 -0.421 4.439 23.488 1.00 0.00 N +ATOM 6496 CA LEU 407 0.462 5.595 23.359 1.00 0.00 C +ATOM 6497 C LEU 407 1.614 5.354 22.383 1.00 0.00 C +ATOM 6498 O LEU 407 2.075 6.285 21.720 1.00 0.00 O +ATOM 6499 CB LEU 407 1.005 5.989 24.731 1.00 0.00 C +ATOM 6500 CG LEU 407 -0.074 6.510 25.686 1.00 0.00 C +ATOM 6501 CD1 LEU 407 0.471 6.721 27.093 1.00 0.00 C +ATOM 6502 CD2 LEU 407 -0.680 7.792 25.142 1.00 0.00 C +ATOM 6503 H LEU 407 -0.450 3.958 24.377 1.00 0.00 H +ATOM 6504 HA LEU 407 -0.113 6.423 22.950 1.00 0.00 H +ATOM 6505 HB2 LEU 407 1.487 5.117 25.178 1.00 0.00 H +ATOM 6506 HB3 LEU 407 1.764 6.763 24.604 1.00 0.00 H +ATOM 6507 HG LEU 407 -0.874 5.774 25.762 1.00 0.00 H +ATOM 6508 HD11 LEU 407 -0.327 7.064 27.751 1.00 0.00 H +ATOM 6509 HD12 LEU 407 0.864 5.781 27.481 1.00 0.00 H +ATOM 6510 HD13 LEU 407 1.267 7.466 27.077 1.00 0.00 H +ATOM 6511 HD21 LEU 407 -1.333 8.235 25.894 1.00 0.00 H +ATOM 6512 HD22 LEU 407 0.104 8.511 24.898 1.00 0.00 H +ATOM 6513 HD23 LEU 407 -1.283 7.591 24.258 1.00 0.00 H +ATOM 6514 N HID 408 2.075 4.111 22.289 1.00 0.00 N +ATOM 6515 CA HID 408 3.146 3.785 21.356 1.00 0.00 C +ATOM 6516 C HID 408 2.641 3.900 19.929 1.00 0.00 C +ATOM 6517 O HID 408 3.307 4.465 19.062 1.00 0.00 O +ATOM 6518 CB HID 408 3.692 2.380 21.609 1.00 0.00 C +ATOM 6519 CG HID 408 4.915 2.058 20.807 1.00 0.00 C +ATOM 6520 CD2 HID 408 5.103 1.210 19.770 1.00 0.00 C +ATOM 6521 ND1 HID 408 6.136 2.653 21.044 1.00 0.00 N +ATOM 6522 CE1 HID 408 7.024 2.181 20.189 1.00 0.00 C +ATOM 6523 NE2 HID 408 6.425 1.303 19.405 1.00 0.00 N +ATOM 6524 H HID 408 1.680 3.372 22.854 1.00 0.00 H +ATOM 6525 HA HID 408 3.959 4.499 21.496 1.00 0.00 H +ATOM 6526 HB2 HID 408 3.958 2.294 22.663 1.00 0.00 H +ATOM 6527 HB3 HID 408 2.918 1.641 21.399 1.00 0.00 H +ATOM 6528 HD1 HID 408 6.315 3.359 21.742 1.00 0.00 H +ATOM 6529 HD2 HID 408 4.359 0.573 19.318 1.00 0.00 H +ATOM 6530 HE1 HID 408 8.066 2.461 20.136 1.00 0.00 H +ATOM 6531 N GLH 409 1.453 3.355 19.699 1.00 0.00 N +ATOM 6532 CA GLH 409 0.818 3.406 18.392 1.00 0.00 C +ATOM 6533 C GLH 409 0.515 4.845 18.005 1.00 0.00 C +ATOM 6534 O GLH 409 0.880 5.299 16.923 1.00 0.00 O +ATOM 6535 CB GLH 409 -0.467 2.575 18.395 1.00 0.00 C +ATOM 6536 CG GLH 409 -1.242 2.635 17.096 1.00 0.00 C +ATOM 6537 CD GLH 409 -2.603 1.971 17.190 1.00 0.00 C +ATOM 6538 OE1 GLH 409 -2.980 1.519 18.293 1.00 0.00 O +ATOM 6539 OE2 GLH 409 -3.301 1.904 16.156 1.00 0.00 O +ATOM 6540 H GLH 409 0.958 2.896 20.452 1.00 0.00 H +ATOM 6541 HA GLH 409 1.501 2.985 17.653 1.00 0.00 H +ATOM 6542 HB2 GLH 409 -0.239 1.542 18.626 1.00 0.00 H +ATOM 6543 HB3 GLH 409 -1.103 2.955 19.196 1.00 0.00 H +ATOM 6544 HG2 GLH 409 -1.415 3.668 16.795 1.00 0.00 H +ATOM 6545 HG3 GLH 409 -0.662 2.149 16.311 1.00 0.00 H +ATOM 6546 HE2 GLH 409 -4.124 1.441 16.316 1.00 0.00 H +ATOM 6547 N ALA 410 -0.153 5.555 18.907 1.00 0.00 N +ATOM 6548 CA ALA 410 -0.562 6.928 18.665 1.00 0.00 C +ATOM 6549 C ALA 410 0.634 7.816 18.349 1.00 0.00 C +ATOM 6550 O ALA 410 0.577 8.641 17.441 1.00 0.00 O +ATOM 6551 CB ALA 410 -1.327 7.472 19.868 1.00 0.00 C +ATOM 6552 H ALA 410 -0.423 5.127 19.781 1.00 0.00 H +ATOM 6553 HA ALA 410 -1.229 6.935 17.804 1.00 0.00 H +ATOM 6554 HB1 ALA 410 -1.613 8.508 19.686 1.00 0.00 H +ATOM 6555 HB2 ALA 410 -2.231 6.883 20.024 1.00 0.00 H +ATOM 6556 HB3 ALA 410 -0.706 7.419 20.762 1.00 0.00 H +ATOM 6557 N THR 411 1.721 7.648 19.093 1.00 0.00 N +ATOM 6558 CA THR 411 2.897 8.480 18.873 1.00 0.00 C +ATOM 6559 C THR 411 3.519 8.156 17.524 1.00 0.00 C +ATOM 6560 O THR 411 3.861 9.059 16.762 1.00 0.00 O +ATOM 6561 CB THR 411 3.939 8.304 19.986 1.00 0.00 C +ATOM 6562 CG2 THR 411 5.133 9.218 19.748 1.00 0.00 C +ATOM 6563 OG1 THR 411 3.342 8.634 21.244 1.00 0.00 O +ATOM 6564 H THR 411 1.739 6.955 19.828 1.00 0.00 H +ATOM 6565 HA THR 411 2.591 9.527 18.861 1.00 0.00 H +ATOM 6566 HB THR 411 4.277 7.267 20.008 1.00 0.00 H +ATOM 6567 HG1 THR 411 2.694 7.955 21.453 1.00 0.00 H +ATOM 6568 HG21 THR 411 5.534 9.110 18.745 1.00 0.00 H +ATOM 6569 HG22 THR 411 4.858 10.255 19.927 1.00 0.00 H +ATOM 6570 HG23 THR 411 5.919 8.947 20.454 1.00 0.00 H +ATOM 6571 N LEU 412 3.648 6.864 17.237 1.00 0.00 N +ATOM 6572 CA LEU 412 4.155 6.398 15.952 1.00 0.00 C +ATOM 6573 C LEU 412 3.387 7.015 14.784 1.00 0.00 C +ATOM 6574 O LEU 412 3.982 7.605 13.883 1.00 0.00 O +ATOM 6575 CB LEU 412 4.085 4.870 15.880 1.00 0.00 C +ATOM 6576 CG LEU 412 4.128 4.225 14.492 1.00 0.00 C +ATOM 6577 CD1 LEU 412 5.442 4.516 13.781 1.00 0.00 C +ATOM 6578 CD2 LEU 412 3.902 2.730 14.607 1.00 0.00 C +ATOM 6579 H LEU 412 3.344 6.170 17.906 1.00 0.00 H +ATOM 6580 HA LEU 412 5.200 6.698 15.863 1.00 0.00 H +ATOM 6581 HB2 LEU 412 4.892 4.462 16.488 1.00 0.00 H +ATOM 6582 HB3 LEU 412 3.157 4.547 16.345 1.00 0.00 H +ATOM 6583 HG LEU 412 3.315 4.612 13.878 1.00 0.00 H +ATOM 6584 HD11 LEU 412 6.271 4.089 14.345 1.00 0.00 H +ATOM 6585 HD12 LEU 412 5.424 4.074 12.784 1.00 0.00 H +ATOM 6586 HD13 LEU 412 5.591 5.589 13.688 1.00 0.00 H +ATOM 6587 HD21 LEU 412 3.882 2.282 13.614 1.00 0.00 H +ATOM 6588 HD22 LEU 412 4.696 2.267 15.196 1.00 0.00 H +ATOM 6589 HD23 LEU 412 2.943 2.559 15.092 1.00 0.00 H +ATOM 6590 N VAL 413 2.065 6.882 14.812 1.00 0.00 N +ATOM 6591 CA VAL 413 1.229 7.365 13.722 1.00 0.00 C +ATOM 6592 C VAL 413 1.251 8.885 13.629 1.00 0.00 C +ATOM 6593 O VAL 413 1.469 9.444 12.550 1.00 0.00 O +ATOM 6594 CB VAL 413 -0.220 6.886 13.878 1.00 0.00 C +ATOM 6595 CG1 VAL 413 -1.128 7.609 12.895 1.00 0.00 C +ATOM 6596 CG2 VAL 413 -0.287 5.387 13.668 1.00 0.00 C +ATOM 6597 H VAL 413 1.626 6.391 15.577 1.00 0.00 H +ATOM 6598 HA VAL 413 1.620 6.969 12.782 1.00 0.00 H +ATOM 6599 HB VAL 413 -0.562 7.108 14.891 1.00 0.00 H +ATOM 6600 HG11 VAL 413 -2.102 7.120 12.869 1.00 0.00 H +ATOM 6601 HG12 VAL 413 -1.287 8.636 13.215 1.00 0.00 H +ATOM 6602 HG13 VAL 413 -0.699 7.591 11.893 1.00 0.00 H +ATOM 6603 HG21 VAL 413 0.542 4.878 14.161 1.00 0.00 H +ATOM 6604 HG22 VAL 413 -1.199 5.022 14.117 1.00 0.00 H +ATOM 6605 HG23 VAL 413 -0.261 5.154 12.603 1.00 0.00 H +ATOM 6606 N LEU 414 1.035 9.550 14.760 1.00 0.00 N +ATOM 6607 CA LEU 414 1.101 11.007 14.811 1.00 0.00 C +ATOM 6608 C LEU 414 2.478 11.485 14.366 1.00 0.00 C +ATOM 6609 O LEU 414 2.616 12.571 13.810 1.00 0.00 O +ATOM 6610 CB LEU 414 0.786 11.515 16.220 1.00 0.00 C +ATOM 6611 CG LEU 414 0.673 13.023 16.443 1.00 0.00 C +ATOM 6612 CD1 LEU 414 -0.350 13.640 15.498 1.00 0.00 C +ATOM 6613 CD2 LEU 414 0.292 13.293 17.885 1.00 0.00 C +ATOM 6614 H LEU 414 0.855 9.046 15.616 1.00 0.00 H +ATOM 6615 HA LEU 414 0.354 11.395 14.121 1.00 0.00 H +ATOM 6616 HB2 LEU 414 -0.163 11.068 16.521 1.00 0.00 H +ATOM 6617 HB3 LEU 414 1.553 11.130 16.895 1.00 0.00 H +ATOM 6618 HG LEU 414 1.643 13.485 16.255 1.00 0.00 H +ATOM 6619 HD11 LEU 414 -0.514 14.683 15.761 1.00 0.00 H +ATOM 6620 HD12 LEU 414 0.020 13.605 14.474 1.00 0.00 H +ATOM 6621 HD13 LEU 414 -1.298 13.105 15.563 1.00 0.00 H +ATOM 6622 HD21 LEU 414 0.359 14.362 18.089 1.00 0.00 H +ATOM 6623 HD22 LEU 414 -0.730 12.961 18.068 1.00 0.00 H +ATOM 6624 HD23 LEU 414 0.958 12.762 18.564 1.00 0.00 H +ATOM 6625 N GLY 415 3.493 10.660 14.606 1.00 0.00 N +ATOM 6626 CA GLY 415 4.845 10.978 14.196 1.00 0.00 C +ATOM 6627 C GLY 415 4.940 10.999 12.689 1.00 0.00 C +ATOM 6628 O GLY 415 5.395 11.978 12.095 1.00 0.00 O +ATOM 6629 H GLY 415 3.328 9.780 15.073 1.00 0.00 H +ATOM 6630 HA2 GLY 415 5.137 11.948 14.599 1.00 0.00 H +ATOM 6631 HA3 GLY 415 5.517 10.213 14.586 1.00 0.00 H +ATOM 6632 N MET 416 4.488 9.912 12.074 1.00 0.00 N +ATOM 6633 CA MET 416 4.516 9.772 10.626 1.00 0.00 C +ATOM 6634 C MET 416 3.584 10.769 9.934 1.00 0.00 C +ATOM 6635 O MET 416 3.842 11.181 8.805 1.00 0.00 O +ATOM 6636 CB MET 416 4.149 8.342 10.232 1.00 0.00 C +ATOM 6637 CG MET 416 5.111 7.294 10.768 1.00 0.00 C +ATOM 6638 SD MET 416 4.721 5.633 10.182 1.00 0.00 S +ATOM 6639 CE MET 416 4.836 5.870 8.410 1.00 0.00 C +ATOM 6640 H MET 416 4.112 9.149 12.620 1.00 0.00 H +ATOM 6641 HA MET 416 5.532 9.968 10.281 1.00 0.00 H +ATOM 6642 HB2 MET 416 3.144 8.114 10.591 1.00 0.00 H +ATOM 6643 HB3 MET 416 4.135 8.301 9.144 1.00 0.00 H +ATOM 6644 HG2 MET 416 6.119 7.545 10.436 1.00 0.00 H +ATOM 6645 HG3 MET 416 5.109 7.293 11.851 1.00 0.00 H +ATOM 6646 HE1 MET 416 5.209 4.954 7.949 1.00 0.00 H +ATOM 6647 HE2 MET 416 3.845 6.083 8.012 1.00 0.00 H +ATOM 6648 HE3 MET 416 5.521 6.687 8.177 1.00 0.00 H +ATOM 6649 N MET 417 2.506 11.154 10.611 1.00 0.00 N +ATOM 6650 CA MET 417 1.580 12.145 10.068 1.00 0.00 C +ATOM 6651 C MET 417 2.255 13.504 9.900 1.00 0.00 C +ATOM 6652 O MET 417 2.058 14.185 8.892 1.00 0.00 O +ATOM 6653 CB MET 417 0.348 12.281 10.966 1.00 0.00 C +ATOM 6654 CG MET 417 -0.743 11.263 10.686 1.00 0.00 C +ATOM 6655 SD MET 417 -1.929 11.121 12.038 1.00 0.00 S +ATOM 6656 CE MET 417 -2.375 12.835 12.286 1.00 0.00 C +ATOM 6657 H MET 417 2.326 10.779 11.531 1.00 0.00 H +ATOM 6658 HA MET 417 1.250 11.816 9.081 1.00 0.00 H +ATOM 6659 HB2 MET 417 0.656 12.213 12.008 1.00 0.00 H +ATOM 6660 HB3 MET 417 -0.082 13.272 10.812 1.00 0.00 H +ATOM 6661 HG2 MET 417 -1.242 11.521 9.762 1.00 0.00 H +ATOM 6662 HG3 MET 417 -0.283 10.284 10.550 1.00 0.00 H +ATOM 6663 HE1 MET 417 -3.176 12.888 13.023 1.00 0.00 H +ATOM 6664 HE2 MET 417 -1.518 13.395 12.658 1.00 0.00 H +ATOM 6665 HE3 MET 417 -2.712 13.266 11.343 1.00 0.00 H +ATOM 6666 N LEU 418 3.059 13.887 10.889 1.00 0.00 N +ATOM 6667 CA LEU 418 3.717 15.193 10.894 1.00 0.00 C +ATOM 6668 C LEU 418 4.956 15.228 10.008 1.00 0.00 C +ATOM 6669 O LEU 418 5.302 16.271 9.452 1.00 0.00 O +ATOM 6670 CB LEU 418 4.092 15.586 12.319 1.00 0.00 C +ATOM 6671 CG LEU 418 2.874 15.728 13.222 1.00 0.00 C +ATOM 6672 CD1 LEU 418 3.281 16.238 14.589 1.00 0.00 C +ATOM 6673 CD2 LEU 418 1.833 16.636 12.575 1.00 0.00 C +ATOM 6674 H LEU 418 3.190 13.284 11.690 1.00 0.00 H +ATOM 6675 HA LEU 418 3.039 15.936 10.475 1.00 0.00 H +ATOM 6676 HB2 LEU 418 4.779 14.851 12.739 1.00 0.00 H +ATOM 6677 HB3 LEU 418 4.583 16.548 12.258 1.00 0.00 H +ATOM 6678 HG LEU 418 2.382 14.782 13.355 1.00 0.00 H +ATOM 6679 HD11 LEU 418 4.035 15.580 15.023 1.00 0.00 H +ATOM 6680 HD12 LEU 418 3.689 17.244 14.496 1.00 0.00 H +ATOM 6681 HD13 LEU 418 2.414 16.262 15.250 1.00 0.00 H +ATOM 6682 HD21 LEU 418 1.071 16.893 13.310 1.00 0.00 H +ATOM 6683 HD22 LEU 418 2.305 17.550 12.214 1.00 0.00 H +ATOM 6684 HD23 LEU 418 1.324 16.128 11.757 1.00 0.00 H +ATOM 6685 N LYS 419 5.624 14.087 9.886 1.00 0.00 N +ATOM 6686 CA LYS 419 6.778 13.979 9.012 1.00 0.00 C +ATOM 6687 C LYS 419 6.369 14.141 7.550 1.00 0.00 C +ATOM 6688 O LYS 419 7.072 14.782 6.765 1.00 0.00 O +ATOM 6689 CB LYS 419 7.485 12.634 9.211 1.00 0.00 C +ATOM 6690 CG LYS 419 8.596 12.376 8.209 1.00 0.00 C +ATOM 6691 CD LYS 419 9.224 11.017 8.412 1.00 0.00 C +ATOM 6692 CE LYS 419 10.348 10.778 7.420 1.00 0.00 C +ATOM 6693 NZ LYS 419 10.990 9.451 7.636 1.00 0.00 N1+ +ATOM 6694 H LYS 419 5.314 13.265 10.386 1.00 0.00 H +ATOM 6695 HA LYS 419 7.483 14.776 9.257 1.00 0.00 H +ATOM 6696 HB2 LYS 419 7.902 12.608 10.219 1.00 0.00 H +ATOM 6697 HB3 LYS 419 6.747 11.835 9.133 1.00 0.00 H +ATOM 6698 HG2 LYS 419 8.205 12.400 7.192 1.00 0.00 H +ATOM 6699 HG3 LYS 419 9.360 13.148 8.314 1.00 0.00 H +ATOM 6700 HD2 LYS 419 9.625 10.961 9.420 1.00 0.00 H +ATOM 6701 HD3 LYS 419 8.467 10.241 8.294 1.00 0.00 H +ATOM 6702 HE2 LYS 419 9.938 10.819 6.410 1.00 0.00 H +ATOM 6703 HE3 LYS 419 11.098 11.563 7.531 1.00 0.00 H +ATOM 6704 HZ1 LYS 419 10.299 8.716 7.581 1.00 0.00 H +ATOM 6705 HZ2 LYS 419 11.696 9.287 6.932 1.00 0.00 H +ATOM 6706 HZ3 LYS 419 11.430 9.429 8.546 1.00 0.00 H +ATOM 6707 N HID 420 5.218 13.579 7.196 1.00 0.00 N +ATOM 6708 CA HID 420 4.859 13.414 5.792 1.00 0.00 C +ATOM 6709 C HID 420 3.824 14.399 5.238 1.00 0.00 C +ATOM 6710 O HID 420 3.574 14.405 4.033 1.00 0.00 O +ATOM 6711 CB HID 420 4.348 11.989 5.562 1.00 0.00 C +ATOM 6712 CG HID 420 5.427 10.953 5.554 1.00 0.00 C +ATOM 6713 CD2 HID 420 6.048 10.306 6.566 1.00 0.00 C +ATOM 6714 ND1 HID 420 5.985 10.470 4.389 1.00 0.00 N +ATOM 6715 CE1 HID 420 6.905 9.571 4.686 1.00 0.00 C +ATOM 6716 NE2 HID 420 6.965 9.452 6.000 1.00 0.00 N +ATOM 6717 H HID 420 4.664 13.093 7.887 1.00 0.00 H +ATOM 6718 HA HID 420 5.751 13.531 5.175 1.00 0.00 H +ATOM 6719 HB2 HID 420 3.602 11.736 6.314 1.00 0.00 H +ATOM 6720 HB3 HID 420 3.850 11.934 4.593 1.00 0.00 H +ATOM 6721 HD1 HID 420 5.707 10.726 3.450 1.00 0.00 H +ATOM 6722 HD2 HID 420 5.859 10.424 7.620 1.00 0.00 H +ATOM 6723 HE1 HID 420 7.499 9.011 3.979 1.00 0.00 H +ATOM 6724 N PHE 421 3.219 15.222 6.091 1.00 0.00 N +ATOM 6725 CA PHE 421 2.127 16.084 5.631 1.00 0.00 C +ATOM 6726 C PHE 421 2.044 17.455 6.301 1.00 0.00 C +ATOM 6727 O PHE 421 2.480 17.642 7.438 1.00 0.00 O +ATOM 6728 CB PHE 421 0.779 15.379 5.829 1.00 0.00 C +ATOM 6729 CG PHE 421 0.653 14.073 5.099 1.00 0.00 C +ATOM 6730 CD1 PHE 421 0.310 14.043 3.758 1.00 0.00 C +ATOM 6731 CD2 PHE 421 0.862 12.873 5.758 1.00 0.00 C +ATOM 6732 CE1 PHE 421 0.188 12.842 3.088 1.00 0.00 C +ATOM 6733 CE2 PHE 421 0.745 11.669 5.091 1.00 0.00 C +ATOM 6734 CZ PHE 421 0.405 11.653 3.758 1.00 0.00 C +ATOM 6735 H PHE 421 3.439 15.199 7.077 1.00 0.00 H +ATOM 6736 HA PHE 421 2.248 16.268 4.566 1.00 0.00 H +ATOM 6737 HB2 PHE 421 0.633 15.204 6.892 1.00 0.00 H +ATOM 6738 HB3 PHE 421 -0.022 16.039 5.495 1.00 0.00 H +ATOM 6739 HD1 PHE 421 0.133 14.968 3.232 1.00 0.00 H +ATOM 6740 HD2 PHE 421 1.127 12.871 6.805 1.00 0.00 H +ATOM 6741 HE1 PHE 421 -0.103 12.831 2.048 1.00 0.00 H +ATOM 6742 HE2 PHE 421 0.872 10.751 5.641 1.00 0.00 H +ATOM 6743 HZ PHE 421 0.256 10.711 3.262 1.00 0.00 H +ATOM 6744 N ASP 422 1.467 18.405 5.571 1.00 0.00 N +ATOM 6745 CA ASP 422 0.997 19.665 6.136 1.00 0.00 C +ATOM 6746 C ASP 422 -0.507 19.537 6.307 1.00 0.00 C +ATOM 6747 O ASP 422 -1.136 18.738 5.613 1.00 0.00 O +ATOM 6748 CB ASP 422 1.339 20.850 5.227 1.00 0.00 C +ATOM 6749 CG ASP 422 2.819 21.183 5.227 1.00 0.00 C +ATOM 6750 OD1 ASP 422 3.416 21.273 6.324 1.00 0.00 O +ATOM 6751 OD2 ASP 422 3.387 21.343 4.124 1.00 0.00 O1- +ATOM 6752 H ASP 422 1.166 18.182 4.634 1.00 0.00 H +ATOM 6753 HA ASP 422 1.443 19.839 7.116 1.00 0.00 H +ATOM 6754 HB2 ASP 422 1.008 20.632 4.211 1.00 0.00 H +ATOM 6755 HB3 ASP 422 0.799 21.732 5.574 1.00 0.00 H +ATOM 6756 N PHE 423 -1.094 20.318 7.209 1.00 0.00 N +ATOM 6757 CA PHE 423 -2.522 20.177 7.484 1.00 0.00 C +ATOM 6758 C PHE 423 -3.273 21.499 7.507 1.00 0.00 C +ATOM 6759 O PHE 423 -2.881 22.450 8.183 1.00 0.00 O +ATOM 6760 CB PHE 423 -2.730 19.433 8.804 1.00 0.00 C +ATOM 6761 CG PHE 423 -2.295 18.001 8.753 1.00 0.00 C +ATOM 6762 CD1 PHE 423 -3.139 17.029 8.251 1.00 0.00 C +ATOM 6763 CD2 PHE 423 -1.030 17.632 9.179 1.00 0.00 C +ATOM 6764 CE1 PHE 423 -2.736 15.711 8.188 1.00 0.00 C +ATOM 6765 CE2 PHE 423 -0.620 16.316 9.118 1.00 0.00 C +ATOM 6766 CZ PHE 423 -1.474 15.354 8.624 1.00 0.00 C +ATOM 6767 H PHE 423 -0.552 20.975 7.751 1.00 0.00 H +ATOM 6768 HA PHE 423 -2.985 19.567 6.713 1.00 0.00 H +ATOM 6769 HB2 PHE 423 -2.196 19.952 9.602 1.00 0.00 H +ATOM 6770 HB3 PHE 423 -3.792 19.457 9.055 1.00 0.00 H +ATOM 6771 HD1 PHE 423 -4.121 17.301 7.892 1.00 0.00 H +ATOM 6772 HD2 PHE 423 -0.352 18.379 9.566 1.00 0.00 H +ATOM 6773 HE1 PHE 423 -3.405 14.960 7.795 1.00 0.00 H +ATOM 6774 HE2 PHE 423 0.371 16.048 9.448 1.00 0.00 H +ATOM 6775 HZ PHE 423 -1.152 14.324 8.562 1.00 0.00 H +ATOM 6776 N GLU 424 -4.370 21.528 6.760 1.00 0.00 N +ATOM 6777 CA GLU 424 -5.194 22.718 6.606 1.00 0.00 C +ATOM 6778 C GLU 424 -6.575 22.503 7.219 1.00 0.00 C +ATOM 6779 O GLU 424 -7.262 21.531 6.902 1.00 0.00 O +ATOM 6780 CB GLU 424 -5.308 23.078 5.119 1.00 0.00 C +ATOM 6781 CG GLU 424 -6.532 23.896 4.735 1.00 0.00 C +ATOM 6782 CD GLU 424 -6.726 23.968 3.226 1.00 0.00 C +ATOM 6783 OE1 GLU 424 -5.792 23.585 2.486 1.00 0.00 O +ATOM 6784 OE2 GLU 424 -7.813 24.396 2.780 1.00 0.00 O1- +ATOM 6785 H GLU 424 -4.632 20.704 6.239 1.00 0.00 H +ATOM 6786 HA GLU 424 -4.731 23.568 7.109 1.00 0.00 H +ATOM 6787 HB2 GLU 424 -4.403 23.602 4.809 1.00 0.00 H +ATOM 6788 HB3 GLU 424 -5.365 22.143 4.559 1.00 0.00 H +ATOM 6789 HG2 GLU 424 -7.436 23.440 5.119 1.00 0.00 H +ATOM 6790 HG3 GLU 424 -6.442 24.903 5.145 1.00 0.00 H +ATOM 6791 N ASP 425 -6.979 23.401 8.109 1.00 0.00 N +ATOM 6792 CA ASP 425 -8.321 23.338 8.680 1.00 0.00 C +ATOM 6793 C ASP 425 -9.336 23.774 7.616 1.00 0.00 C +ATOM 6794 O ASP 425 -9.915 24.858 7.694 1.00 0.00 O +ATOM 6795 CB ASP 425 -8.410 24.204 9.940 1.00 0.00 C +ATOM 6796 CG ASP 425 -9.708 24.008 10.696 1.00 0.00 C +ATOM 6797 OD1 ASP 425 -10.469 23.077 10.349 1.00 0.00 O +ATOM 6798 OD2 ASP 425 -9.966 24.784 11.642 1.00 0.00 O1- +ATOM 6799 H ASP 425 -6.381 24.173 8.365 1.00 0.00 H +ATOM 6800 HA ASP 425 -8.529 22.306 8.967 1.00 0.00 H +ATOM 6801 HB2 ASP 425 -7.592 23.928 10.608 1.00 0.00 H +ATOM 6802 HB3 ASP 425 -8.288 25.257 9.682 1.00 0.00 H +ATOM 6803 N HIP 426 -9.544 22.896 6.635 1.00 0.00 N +ATOM 6804 CA HIP 426 -10.273 23.193 5.399 1.00 0.00 C +ATOM 6805 C HIP 426 -11.684 23.744 5.609 1.00 0.00 C +ATOM 6806 O HIP 426 -12.144 24.590 4.841 1.00 0.00 O +ATOM 6807 CB HIP 426 -10.339 21.924 4.533 1.00 0.00 C +ATOM 6808 CG HIP 426 -10.934 22.134 3.172 1.00 0.00 C +ATOM 6809 CD2 HIP 426 -11.994 21.548 2.565 1.00 0.00 C +ATOM 6810 ND1 HIP 426 -10.415 23.026 2.259 1.00 0.00 N1+ +ATOM 6811 CE1 HIP 426 -11.137 22.991 1.152 1.00 0.00 C +ATOM 6812 NE2 HIP 426 -12.101 22.100 1.310 1.00 0.00 N +ATOM 6813 H HIP 426 -9.060 22.011 6.680 1.00 0.00 H +ATOM 6814 HA HIP 426 -9.705 23.951 4.858 1.00 0.00 H +ATOM 6815 HB2 HIP 426 -9.328 21.561 4.419 1.00 0.00 H +ATOM 6816 HB3 HIP 426 -10.913 21.158 5.058 1.00 0.00 H +ATOM 6817 HD1 HIP 426 -9.627 23.644 2.433 1.00 0.00 H +ATOM 6818 HD2 HIP 426 -12.640 20.817 3.029 1.00 0.00 H +ATOM 6819 HE1 HIP 426 -10.988 23.623 0.286 1.00 0.00 H +ATOM 6820 HE2 HIP 426 -12.823 21.872 0.637 1.00 0.00 H +ATOM 6821 N THR 427 -12.370 23.271 6.644 1.00 0.00 N +ATOM 6822 CA THR 427 -13.756 23.674 6.877 1.00 0.00 C +ATOM 6823 C THR 427 -13.911 24.631 8.060 1.00 0.00 C +ATOM 6824 O THR 427 -15.031 25.011 8.406 1.00 0.00 O +ATOM 6825 CB THR 427 -14.659 22.448 7.124 1.00 0.00 C +ATOM 6826 CG2 THR 427 -14.689 21.547 5.897 1.00 0.00 C +ATOM 6827 OG1 THR 427 -14.163 21.708 8.248 1.00 0.00 O +ATOM 6828 H THR 427 -11.954 22.593 7.266 1.00 0.00 H +ATOM 6829 HA THR 427 -14.152 24.191 6.003 1.00 0.00 H +ATOM 6830 HB THR 427 -15.677 22.778 7.332 1.00 0.00 H +ATOM 6831 HG1 THR 427 -14.263 22.248 9.035 1.00 0.00 H +ATOM 6832 HG21 THR 427 -15.399 20.735 6.063 1.00 0.00 H +ATOM 6833 HG22 THR 427 -15.007 22.119 5.025 1.00 0.00 H +ATOM 6834 HG23 THR 427 -13.704 21.119 5.710 1.00 0.00 H +ATOM 6835 N ASN 428 -12.789 25.029 8.656 1.00 0.00 N +ATOM 6836 CA ASN 428 -12.799 25.767 9.915 1.00 0.00 C +ATOM 6837 C ASN 428 -13.718 25.062 10.908 1.00 0.00 C +ATOM 6838 O ASN 428 -14.728 25.616 11.349 1.00 0.00 O +ATOM 6839 CB ASN 428 -13.236 27.221 9.709 1.00 0.00 C +ATOM 6840 CG ASN 428 -12.915 28.102 10.910 1.00 0.00 C +ATOM 6841 ND2 ASN 428 -13.716 29.143 11.111 1.00 0.00 N +ATOM 6842 OD1 ASN 428 -11.963 27.844 11.650 1.00 0.00 O +ATOM 6843 H ASN 428 -11.894 24.723 8.300 1.00 0.00 H +ATOM 6844 HA ASN 428 -11.782 25.754 10.300 1.00 0.00 H +ATOM 6845 HB2 ASN 428 -12.698 27.631 8.854 1.00 0.00 H +ATOM 6846 HB3 ASN 428 -14.301 27.278 9.479 1.00 0.00 H +ATOM 6847 HD21 ASN 428 -14.276 29.128 11.950 1.00 0.00 H +ATOM 6848 HD22 ASN 428 -13.394 30.048 10.807 1.00 0.00 H +ATOM 6849 N TYR 429 -13.352 23.828 11.237 1.00 0.00 N +ATOM 6850 CA TYR 429 -14.200 22.914 11.997 1.00 0.00 C +ATOM 6851 C TYR 429 -14.586 23.414 13.389 1.00 0.00 C +ATOM 6852 O TYR 429 -13.730 23.774 14.197 1.00 0.00 O +ATOM 6853 CB TYR 429 -13.498 21.555 12.117 1.00 0.00 C +ATOM 6854 CG TYR 429 -14.178 20.566 13.036 1.00 0.00 C +ATOM 6855 CD1 TYR 429 -15.393 19.989 12.689 1.00 0.00 C +ATOM 6856 CD2 TYR 429 -13.592 20.189 14.240 1.00 0.00 C +ATOM 6857 CE1 TYR 429 -16.014 19.079 13.521 1.00 0.00 C +ATOM 6858 CE2 TYR 429 -14.205 19.274 15.077 1.00 0.00 C +ATOM 6859 CZ TYR 429 -15.416 18.724 14.713 1.00 0.00 C +ATOM 6860 OH TYR 429 -16.034 17.816 15.541 1.00 0.00 O +ATOM 6861 H TYR 429 -12.483 23.462 10.869 1.00 0.00 H +ATOM 6862 HA TYR 429 -15.117 22.762 11.425 1.00 0.00 H +ATOM 6863 HB2 TYR 429 -13.422 21.111 11.124 1.00 0.00 H +ATOM 6864 HB3 TYR 429 -12.480 21.720 12.475 1.00 0.00 H +ATOM 6865 HD1 TYR 429 -15.865 20.256 11.754 1.00 0.00 H +ATOM 6866 HD2 TYR 429 -12.643 20.613 14.508 1.00 0.00 H +ATOM 6867 HE1 TYR 429 -16.974 18.668 13.249 1.00 0.00 H +ATOM 6868 HE2 TYR 429 -13.729 18.982 16.001 1.00 0.00 H +ATOM 6869 HH TYR 429 -16.802 17.409 15.124 1.00 0.00 H +ATOM 6870 N GLU 430 -15.887 23.427 13.659 1.00 0.00 N +ATOM 6871 CA GLU 430 -16.386 23.720 14.997 1.00 0.00 C +ATOM 6872 C GLU 430 -16.549 22.425 15.791 1.00 0.00 C +ATOM 6873 O GLU 430 -17.360 21.566 15.429 1.00 0.00 O +ATOM 6874 CB GLU 430 -17.714 24.478 14.931 1.00 0.00 C +ATOM 6875 CG GLU 430 -17.551 25.984 14.815 1.00 0.00 C +ATOM 6876 CD GLU 430 -18.546 26.742 15.671 1.00 0.00 C +ATOM 6877 OE1 GLU 430 -19.502 26.111 16.173 1.00 0.00 O +ATOM 6878 OE2 GLU 430 -18.364 27.966 15.848 1.00 0.00 O1- +ATOM 6879 H GLU 430 -16.553 23.131 12.961 1.00 0.00 H +ATOM 6880 HA GLU 430 -15.671 24.345 15.533 1.00 0.00 H +ATOM 6881 HB2 GLU 430 -18.339 24.101 14.120 1.00 0.00 H +ATOM 6882 HB3 GLU 430 -18.210 24.237 15.869 1.00 0.00 H +ATOM 6883 HG2 GLU 430 -16.549 26.276 15.135 1.00 0.00 H +ATOM 6884 HG3 GLU 430 -17.666 26.277 13.770 1.00 0.00 H +ATOM 6885 N LEU 431 -15.779 22.297 16.872 1.00 0.00 N +ATOM 6886 CA LEU 431 -15.733 21.064 17.661 1.00 0.00 C +ATOM 6887 C LEU 431 -17.119 20.571 18.071 1.00 0.00 C +ATOM 6888 O LEU 431 -17.874 21.273 18.744 1.00 0.00 O +ATOM 6889 CB LEU 431 -14.861 21.256 18.906 1.00 0.00 C +ATOM 6890 CG LEU 431 -14.637 20.000 19.753 1.00 0.00 C +ATOM 6891 CD1 LEU 431 -14.075 18.866 18.907 1.00 0.00 C +ATOM 6892 CD2 LEU 431 -13.717 20.289 20.931 1.00 0.00 C +ATOM 6893 H LEU 431 -15.153 23.046 17.126 1.00 0.00 H +ATOM 6894 HA LEU 431 -15.273 20.312 17.035 1.00 0.00 H +ATOM 6895 HB2 LEU 431 -13.903 21.592 18.551 1.00 0.00 H +ATOM 6896 HB3 LEU 431 -15.293 22.039 19.531 1.00 0.00 H +ATOM 6897 HG LEU 431 -15.597 19.684 20.156 1.00 0.00 H +ATOM 6898 HD11 LEU 431 -13.831 18.028 19.554 1.00 0.00 H +ATOM 6899 HD12 LEU 431 -14.809 18.519 18.182 1.00 0.00 H +ATOM 6900 HD13 LEU 431 -13.169 19.189 18.393 1.00 0.00 H +ATOM 6901 HD21 LEU 431 -13.581 19.388 21.527 1.00 0.00 H +ATOM 6902 HD22 LEU 431 -12.745 20.623 20.572 1.00 0.00 H +ATOM 6903 HD23 LEU 431 -14.152 21.066 21.561 1.00 0.00 H +ATOM 6904 N ASP 432 -17.439 19.356 17.640 1.00 0.00 N +ATOM 6905 CA ASP 432 -18.721 18.719 17.924 1.00 0.00 C +ATOM 6906 C ASP 432 -18.472 17.315 18.462 1.00 0.00 C +ATOM 6907 O ASP 432 -18.394 16.355 17.696 1.00 0.00 O +ATOM 6908 CB ASP 432 -19.585 18.673 16.658 1.00 0.00 C +ATOM 6909 CG ASP 432 -20.930 18.007 16.883 1.00 0.00 C +ATOM 6910 OD1 ASP 432 -21.501 18.158 17.983 1.00 0.00 O +ATOM 6911 OD2 ASP 432 -21.422 17.336 15.950 1.00 0.00 O1- +ATOM 6912 H ASP 432 -16.793 18.854 17.049 1.00 0.00 H +ATOM 6913 HA ASP 432 -19.263 19.285 18.682 1.00 0.00 H +ATOM 6914 HB2 ASP 432 -19.762 19.695 16.320 1.00 0.00 H +ATOM 6915 HB3 ASP 432 -19.046 18.149 15.866 1.00 0.00 H +ATOM 6916 N ILE 433 -18.332 17.200 19.780 1.00 0.00 N +ATOM 6917 CA ILE 433 -17.973 15.929 20.409 1.00 0.00 C +ATOM 6918 C ILE 433 -19.155 14.960 20.502 1.00 0.00 C +ATOM 6919 O ILE 433 -20.172 15.263 21.129 1.00 0.00 O +ATOM 6920 CB ILE 433 -17.397 16.158 21.819 1.00 0.00 C +ATOM 6921 CG1 ILE 433 -16.110 16.979 21.735 1.00 0.00 C +ATOM 6922 CG2 ILE 433 -17.146 14.831 22.529 1.00 0.00 C +ATOM 6923 CD1 ILE 433 -15.459 17.217 23.070 1.00 0.00 C +ATOM 6924 H ILE 433 -18.425 18.016 20.366 1.00 0.00 H +ATOM 6925 HA ILE 433 -17.194 15.459 19.809 1.00 0.00 H +ATOM 6926 HB ILE 433 -18.117 16.733 22.397 1.00 0.00 H +ATOM 6927 HG12 ILE 433 -15.400 16.491 21.068 1.00 0.00 H +ATOM 6928 HG13 ILE 433 -16.351 17.955 21.319 1.00 0.00 H +ATOM 6929 HG21 ILE 433 -16.755 14.998 23.530 1.00 0.00 H +ATOM 6930 HG22 ILE 433 -18.072 14.272 22.662 1.00 0.00 H +ATOM 6931 HG23 ILE 433 -16.446 14.221 21.958 1.00 0.00 H +ATOM 6932 HD11 ILE 433 -14.682 17.970 22.955 1.00 0.00 H +ATOM 6933 HD12 ILE 433 -16.196 17.578 23.789 1.00 0.00 H +ATOM 6934 HD13 ILE 433 -14.991 16.308 23.446 1.00 0.00 H +ATOM 6935 N LYS 434 -19.006 13.795 19.873 1.00 0.00 N +ATOM 6936 CA LYS 434 -20.032 12.756 19.899 1.00 0.00 C +ATOM 6937 C LYS 434 -19.728 11.682 20.947 1.00 0.00 C +ATOM 6938 O LYS 434 -18.610 11.173 21.024 1.00 0.00 O +ATOM 6939 CB LYS 434 -20.179 12.103 18.520 1.00 0.00 C +ATOM 6940 CG LYS 434 -21.192 10.965 18.508 1.00 0.00 C +ATOM 6941 CD LYS 434 -21.253 10.234 17.181 1.00 0.00 C +ATOM 6942 CE LYS 434 -22.311 9.136 17.232 1.00 0.00 C +ATOM 6943 NZ LYS 434 -22.438 8.387 15.951 1.00 0.00 N1+ +ATOM 6944 H LYS 434 -18.154 13.607 19.366 1.00 0.00 H +ATOM 6945 HA LYS 434 -20.996 13.206 20.141 1.00 0.00 H +ATOM 6946 HB2 LYS 434 -20.505 12.866 17.813 1.00 0.00 H +ATOM 6947 HB3 LYS 434 -19.208 11.719 18.204 1.00 0.00 H +ATOM 6948 HG2 LYS 434 -20.936 10.216 19.256 1.00 0.00 H +ATOM 6949 HG3 LYS 434 -22.178 11.369 18.743 1.00 0.00 H +ATOM 6950 HD2 LYS 434 -21.512 10.942 16.396 1.00 0.00 H +ATOM 6951 HD3 LYS 434 -20.281 9.792 16.963 1.00 0.00 H +ATOM 6952 HE2 LYS 434 -22.061 8.438 18.032 1.00 0.00 H +ATOM 6953 HE3 LYS 434 -23.273 9.594 17.470 1.00 0.00 H +ATOM 6954 HZ1 LYS 434 -21.569 7.923 15.735 1.00 0.00 H +ATOM 6955 HZ2 LYS 434 -23.175 7.700 16.039 1.00 0.00 H +ATOM 6956 HZ3 LYS 434 -22.671 9.036 15.210 1.00 0.00 H +ATOM 6957 N GLU 435 -20.736 11.330 21.742 1.00 0.00 N +ATOM 6958 CA GLU 435 -20.575 10.320 22.784 1.00 0.00 C +ATOM 6959 C GLU 435 -21.254 8.989 22.443 1.00 0.00 C +ATOM 6960 O GLU 435 -22.463 8.934 22.225 1.00 0.00 O +ATOM 6961 CB GLU 435 -21.126 10.842 24.108 1.00 0.00 C +ATOM 6962 CG GLU 435 -20.606 12.212 24.502 1.00 0.00 C +ATOM 6963 CD GLU 435 -20.993 12.594 25.919 1.00 0.00 C +ATOM 6964 OE1 GLU 435 -21.219 11.682 26.742 1.00 0.00 O +ATOM 6965 OE2 GLU 435 -21.071 13.804 26.213 1.00 0.00 O1- +ATOM 6966 H GLU 435 -21.640 11.770 21.641 1.00 0.00 H +ATOM 6967 HA GLU 435 -19.517 10.139 22.948 1.00 0.00 H +ATOM 6968 HB2 GLU 435 -22.214 10.894 24.059 1.00 0.00 H +ATOM 6969 HB3 GLU 435 -20.851 10.115 24.873 1.00 0.00 H +ATOM 6970 HG2 GLU 435 -19.525 12.230 24.411 1.00 0.00 H +ATOM 6971 HG3 GLU 435 -21.012 12.961 23.820 1.00 0.00 H +ATOM 6972 N THR 436 -20.460 7.925 22.383 1.00 0.00 N +ATOM 6973 CA THR 436 -20.980 6.561 22.358 1.00 0.00 C +ATOM 6974 C THR 436 -20.354 5.837 23.546 1.00 0.00 C +ATOM 6975 O THR 436 -19.657 4.833 23.375 1.00 0.00 O +ATOM 6976 CB THR 436 -20.655 5.815 21.038 1.00 0.00 C +ATOM 6977 CG2 THR 436 -21.034 6.658 19.825 1.00 0.00 C +ATOM 6978 OG1 THR 436 -19.257 5.507 20.984 1.00 0.00 O +ATOM 6979 H THR 436 -19.466 8.044 22.526 1.00 0.00 H +ATOM 6980 HA THR 436 -22.063 6.563 22.492 1.00 0.00 H +ATOM 6981 HB THR 436 -21.222 4.884 21.015 1.00 0.00 H +ATOM 6982 HG1 THR 436 -19.058 4.953 21.745 1.00 0.00 H +ATOM 6983 HG21 THR 436 -20.995 6.040 18.929 1.00 0.00 H +ATOM 6984 HG22 THR 436 -22.044 7.049 19.940 1.00 0.00 H +ATOM 6985 HG23 THR 436 -20.343 7.494 19.711 1.00 0.00 H +ATOM 6986 N LEU 437 -20.621 6.377 24.739 1.00 0.00 N +ATOM 6987 CA LEU 437 -19.875 6.115 25.980 1.00 0.00 C +ATOM 6988 C LEU 437 -18.495 6.768 25.909 1.00 0.00 C +ATOM 6989 O LEU 437 -18.146 7.591 26.755 1.00 0.00 O +ATOM 6990 CB LEU 437 -19.741 4.618 26.272 1.00 0.00 C +ATOM 6991 CG LEU 437 -21.035 3.841 26.512 1.00 0.00 C +ATOM 6992 CD1 LEU 437 -20.714 2.379 26.737 1.00 0.00 C +ATOM 6993 CD2 LEU 437 -21.811 4.415 27.692 1.00 0.00 C +ATOM 6994 H LEU 437 -21.260 7.161 24.760 1.00 0.00 H +ATOM 6995 HA LEU 437 -20.413 6.589 26.800 1.00 0.00 H +ATOM 6996 HB2 LEU 437 -19.138 4.109 25.525 1.00 0.00 H +ATOM 6997 HB3 LEU 437 -19.156 4.540 27.190 1.00 0.00 H +ATOM 6998 HG LEU 437 -21.655 3.908 25.618 1.00 0.00 H +ATOM 6999 HD11 LEU 437 -21.640 1.804 26.777 1.00 0.00 H +ATOM 7000 HD12 LEU 437 -20.102 2.011 25.918 1.00 0.00 H +ATOM 7001 HD13 LEU 437 -20.168 2.253 27.673 1.00 0.00 H +ATOM 7002 HD21 LEU 437 -22.689 3.798 27.887 1.00 0.00 H +ATOM 7003 HD22 LEU 437 -21.184 4.438 28.583 1.00 0.00 H +ATOM 7004 HD23 LEU 437 -22.153 5.424 27.467 1.00 0.00 H +ATOM 7005 N THR 438 -17.720 6.401 24.893 1.00 0.00 N +ATOM 7006 CA THR 438 -16.429 7.026 24.630 1.00 0.00 C +ATOM 7007 C THR 438 -16.589 8.367 23.911 1.00 0.00 C +ATOM 7008 O THR 438 -17.674 8.699 23.433 1.00 0.00 O +ATOM 7009 CB THR 438 -15.530 6.108 23.784 1.00 0.00 C +ATOM 7010 CG2 THR 438 -15.101 4.893 24.596 1.00 0.00 C +ATOM 7011 OG1 THR 438 -16.251 5.675 22.620 1.00 0.00 O +ATOM 7012 H THR 438 -18.066 5.722 24.231 1.00 0.00 H +ATOM 7013 HA THR 438 -15.927 7.212 25.579 1.00 0.00 H +ATOM 7014 HB THR 438 -14.634 6.647 23.474 1.00 0.00 H +ATOM 7015 HG1 THR 438 -17.018 5.169 22.903 1.00 0.00 H +ATOM 7016 HG21 THR 438 -15.965 4.281 24.856 1.00 0.00 H +ATOM 7017 HG22 THR 438 -14.409 4.297 24.010 1.00 0.00 H +ATOM 7018 HG23 THR 438 -14.598 5.217 25.508 1.00 0.00 H +ATOM 7019 N LEU 439 -15.500 9.130 23.835 1.00 0.00 N +ATOM 7020 CA LEU 439 -15.509 10.440 23.182 1.00 0.00 C +ATOM 7021 C LEU 439 -14.744 10.441 21.861 1.00 0.00 C +ATOM 7022 O LEU 439 -13.685 9.820 21.733 1.00 0.00 O +ATOM 7023 CB LEU 439 -14.904 11.505 24.099 1.00 0.00 C +ATOM 7024 CG LEU 439 -15.541 11.787 25.459 1.00 0.00 C +ATOM 7025 CD1 LEU 439 -14.778 12.903 26.149 1.00 0.00 C +ATOM 7026 CD2 LEU 439 -17.011 12.147 25.319 1.00 0.00 C +ATOM 7027 H LEU 439 -14.632 8.806 24.237 1.00 0.00 H +ATOM 7028 HA LEU 439 -16.536 10.740 22.968 1.00 0.00 H +ATOM 7029 HB2 LEU 439 -13.858 11.267 24.250 1.00 0.00 H +ATOM 7030 HB3 LEU 439 -14.922 12.443 23.542 1.00 0.00 H +ATOM 7031 HG LEU 439 -15.460 10.890 26.072 1.00 0.00 H +ATOM 7032 HD11 LEU 439 -15.192 13.091 27.139 1.00 0.00 H +ATOM 7033 HD12 LEU 439 -13.726 12.644 26.238 1.00 0.00 H +ATOM 7034 HD13 LEU 439 -14.857 13.818 25.561 1.00 0.00 H +ATOM 7035 HD21 LEU 439 -17.425 12.392 26.298 1.00 0.00 H +ATOM 7036 HD22 LEU 439 -17.141 12.996 24.653 1.00 0.00 H +ATOM 7037 HD23 LEU 439 -17.555 11.287 24.931 1.00 0.00 H +ATOM 7038 N LYS 440 -15.290 11.152 20.884 1.00 0.00 N +ATOM 7039 CA LYS 440 -14.596 11.413 19.633 1.00 0.00 C +ATOM 7040 C LYS 440 -15.209 12.662 19.016 1.00 0.00 C +ATOM 7041 O LYS 440 -16.392 12.929 19.207 1.00 0.00 O +ATOM 7042 CB LYS 440 -14.683 10.218 18.677 1.00 0.00 C +ATOM 7043 CG LYS 440 -16.074 9.960 18.100 1.00 0.00 C +ATOM 7044 CD LYS 440 -16.030 9.834 16.577 1.00 0.00 C +ATOM 7045 CE LYS 440 -17.428 9.700 15.984 1.00 0.00 C +ATOM 7046 NZ LYS 440 -17.425 9.721 14.488 1.00 0.00 N1+ +ATOM 7047 H LYS 440 -16.187 11.597 21.029 1.00 0.00 H +ATOM 7048 HA LYS 440 -13.546 11.588 19.866 1.00 0.00 H +ATOM 7049 HB2 LYS 440 -13.980 10.405 17.864 1.00 0.00 H +ATOM 7050 HB3 LYS 440 -14.337 9.316 19.183 1.00 0.00 H +ATOM 7051 HG2 LYS 440 -16.449 9.023 18.515 1.00 0.00 H +ATOM 7052 HG3 LYS 440 -16.796 10.724 18.369 1.00 0.00 H +ATOM 7053 HD2 LYS 440 -15.569 10.733 16.164 1.00 0.00 H +ATOM 7054 HD3 LYS 440 -15.429 8.967 16.298 1.00 0.00 H +ATOM 7055 HE2 LYS 440 -17.883 8.774 16.338 1.00 0.00 H +ATOM 7056 HE3 LYS 440 -18.030 10.538 16.340 1.00 0.00 H +ATOM 7057 HZ1 LYS 440 -16.902 10.520 14.154 1.00 0.00 H +ATOM 7058 HZ2 LYS 440 -16.997 8.879 14.128 1.00 0.00 H +ATOM 7059 HZ3 LYS 440 -18.372 9.786 14.139 1.00 0.00 H +ATOM 7060 N PRO 441 -14.396 13.460 18.308 1.00 0.00 N +ATOM 7061 CA PRO 441 -14.932 14.636 17.618 1.00 0.00 C +ATOM 7062 C PRO 441 -15.589 14.246 16.299 1.00 0.00 C +ATOM 7063 O PRO 441 -14.931 13.653 15.451 1.00 0.00 O +ATOM 7064 CB PRO 441 -13.691 15.498 17.389 1.00 0.00 C +ATOM 7065 CG PRO 441 -12.574 14.524 17.304 1.00 0.00 C +ATOM 7066 CD PRO 441 -12.928 13.380 18.213 1.00 0.00 C +ATOM 7067 HA PRO 441 -15.638 15.181 18.245 1.00 0.00 H +ATOM 7068 HB2 PRO 441 -13.768 16.112 16.491 1.00 0.00 H +ATOM 7069 HB3 PRO 441 -13.535 16.130 18.261 1.00 0.00 H +ATOM 7070 HG2 PRO 441 -12.489 14.159 16.280 1.00 0.00 H +ATOM 7071 HG3 PRO 441 -11.630 14.982 17.601 1.00 0.00 H +ATOM 7072 HD2 PRO 441 -12.605 12.432 17.782 1.00 0.00 H +ATOM 7073 HD3 PRO 441 -12.478 13.535 19.187 1.00 0.00 H +ATOM 7074 N GLU 442 -16.867 14.562 16.126 1.00 0.00 N +ATOM 7075 CA GLU 442 -17.571 14.145 14.916 1.00 0.00 C +ATOM 7076 C GLU 442 -17.529 15.202 13.817 1.00 0.00 C +ATOM 7077 O GLU 442 -17.531 16.405 14.093 1.00 0.00 O +ATOM 7078 CB GLU 442 -19.023 13.796 15.238 1.00 0.00 C +ATOM 7079 CG GLU 442 -19.719 13.027 14.130 1.00 0.00 C +ATOM 7080 CD GLU 442 -21.151 12.692 14.471 1.00 0.00 C +ATOM 7081 OE1 GLU 442 -21.735 13.399 15.323 1.00 0.00 O +ATOM 7082 OE2 GLU 442 -21.689 11.725 13.889 1.00 0.00 O1- +ATOM 7083 H GLU 442 -17.376 15.075 16.832 1.00 0.00 H +ATOM 7084 HA GLU 442 -17.107 13.235 14.534 1.00 0.00 H +ATOM 7085 HB2 GLU 442 -19.027 13.165 16.125 1.00 0.00 H +ATOM 7086 HB3 GLU 442 -19.567 14.716 15.457 1.00 0.00 H +ATOM 7087 HG2 GLU 442 -19.735 13.619 13.217 1.00 0.00 H +ATOM 7088 HG3 GLU 442 -19.168 12.104 13.938 1.00 0.00 H +ATOM 7089 N GLY 443 -17.489 14.739 12.570 1.00 0.00 N +ATOM 7090 CA GLY 443 -17.546 15.615 11.411 1.00 0.00 C +ATOM 7091 C GLY 443 -16.219 16.264 11.074 1.00 0.00 C +ATOM 7092 O GLY 443 -16.117 17.029 10.113 1.00 0.00 O +ATOM 7093 H GLY 443 -17.491 13.743 12.406 1.00 0.00 H +ATOM 7094 HA2 GLY 443 -17.867 15.025 10.552 1.00 0.00 H +ATOM 7095 HA3 GLY 443 -18.286 16.397 11.586 1.00 0.00 H +ATOM 7096 N PHE 444 -15.199 15.950 11.865 1.00 0.00 N +ATOM 7097 CA PHE 444 -13.893 16.576 11.723 1.00 0.00 C +ATOM 7098 C PHE 444 -13.244 16.218 10.398 1.00 0.00 C +ATOM 7099 O PHE 444 -13.044 15.046 10.082 1.00 0.00 O +ATOM 7100 CB PHE 444 -12.981 16.171 12.876 1.00 0.00 C +ATOM 7101 CG PHE 444 -11.650 16.856 12.860 1.00 0.00 C +ATOM 7102 CD1 PHE 444 -11.512 18.126 12.317 1.00 0.00 C +ATOM 7103 CD2 PHE 444 -10.530 16.223 13.380 1.00 0.00 C +ATOM 7104 CE1 PHE 444 -10.285 18.755 12.298 1.00 0.00 C +ATOM 7105 CE2 PHE 444 -9.299 16.844 13.363 1.00 0.00 C +ATOM 7106 CZ PHE 444 -9.176 18.115 12.824 1.00 0.00 C +ATOM 7107 H PHE 444 -15.343 15.311 12.632 1.00 0.00 H +ATOM 7108 HA PHE 444 -14.074 17.648 11.765 1.00 0.00 H +ATOM 7109 HB2 PHE 444 -13.476 16.425 13.814 1.00 0.00 H +ATOM 7110 HB3 PHE 444 -12.837 15.093 12.865 1.00 0.00 H +ATOM 7111 HD1 PHE 444 -12.348 18.672 11.915 1.00 0.00 H +ATOM 7112 HD2 PHE 444 -10.617 15.232 13.803 1.00 0.00 H +ATOM 7113 HE1 PHE 444 -10.191 19.745 11.874 1.00 0.00 H +ATOM 7114 HE2 PHE 444 -8.433 16.334 13.758 1.00 0.00 H +ATOM 7115 HZ PHE 444 -8.210 18.598 12.792 1.00 0.00 H +ATOM 7116 N VAL 445 -12.910 17.248 9.630 1.00 0.00 N +ATOM 7117 CA VAL 445 -12.327 17.063 8.313 1.00 0.00 C +ATOM 7118 C VAL 445 -11.140 17.998 8.105 1.00 0.00 C +ATOM 7119 O VAL 445 -11.207 19.186 8.427 1.00 0.00 O +ATOM 7120 CB VAL 445 -13.386 17.284 7.212 1.00 0.00 C +ATOM 7121 CG1 VAL 445 -12.777 17.948 5.981 1.00 0.00 C +ATOM 7122 CG2 VAL 445 -14.048 15.969 6.847 1.00 0.00 C +ATOM 7123 H VAL 445 -13.103 18.190 9.938 1.00 0.00 H +ATOM 7124 HA VAL 445 -11.952 16.050 8.243 1.00 0.00 H +ATOM 7125 HB VAL 445 -14.158 17.958 7.589 1.00 0.00 H +ATOM 7126 HG11 VAL 445 -13.504 17.930 5.171 1.00 0.00 H +ATOM 7127 HG12 VAL 445 -12.546 18.995 6.179 1.00 0.00 H +ATOM 7128 HG13 VAL 445 -11.877 17.418 5.682 1.00 0.00 H +ATOM 7129 HG21 VAL 445 -14.889 16.157 6.180 1.00 0.00 H +ATOM 7130 HG22 VAL 445 -13.348 15.311 6.337 1.00 0.00 H +ATOM 7131 HG23 VAL 445 -14.426 15.475 7.743 1.00 0.00 H +ATOM 7132 N VAL 446 -10.047 17.447 7.587 1.00 0.00 N +ATOM 7133 CA VAL 446 -8.890 18.256 7.236 1.00 0.00 C +ATOM 7134 C VAL 446 -8.489 18.045 5.784 1.00 0.00 C +ATOM 7135 O VAL 446 -9.093 17.250 5.061 1.00 0.00 O +ATOM 7136 CB VAL 446 -7.672 17.946 8.125 1.00 0.00 C +ATOM 7137 CG1 VAL 446 -8.052 18.019 9.586 1.00 0.00 C +ATOM 7138 CG2 VAL 446 -7.092 16.584 7.781 1.00 0.00 C +ATOM 7139 H VAL 446 -10.043 16.465 7.346 1.00 0.00 H +ATOM 7140 HA VAL 446 -9.118 19.315 7.356 1.00 0.00 H +ATOM 7141 HB VAL 446 -6.900 18.697 7.952 1.00 0.00 H +ATOM 7142 HG11 VAL 446 -7.166 17.861 10.203 1.00 0.00 H +ATOM 7143 HG12 VAL 446 -8.454 19.008 9.810 1.00 0.00 H +ATOM 7144 HG13 VAL 446 -8.796 17.268 9.843 1.00 0.00 H +ATOM 7145 HG21 VAL 446 -6.298 16.345 8.489 1.00 0.00 H +ATOM 7146 HG22 VAL 446 -7.857 15.813 7.866 1.00 0.00 H +ATOM 7147 HG23 VAL 446 -6.655 16.565 6.784 1.00 0.00 H +ATOM 7148 N LYS 447 -7.467 18.777 5.365 1.00 0.00 N +ATOM 7149 CA LYS 447 -6.863 18.591 4.058 1.00 0.00 C +ATOM 7150 C LYS 447 -5.372 18.399 4.291 1.00 0.00 C +ATOM 7151 O LYS 447 -4.777 19.083 5.129 1.00 0.00 O +ATOM 7152 CB LYS 447 -7.137 19.790 3.141 1.00 0.00 C +ATOM 7153 CG LYS 447 -7.685 19.441 1.758 1.00 0.00 C +ATOM 7154 CD LYS 447 -7.740 20.684 0.866 1.00 0.00 C +ATOM 7155 CE LYS 447 -8.293 20.384 -0.525 1.00 0.00 C +ATOM 7156 NZ LYS 447 -9.770 20.163 -0.550 1.00 0.00 N1+ +ATOM 7157 H LYS 447 -7.029 19.434 5.998 1.00 0.00 H +ATOM 7158 HA LYS 447 -7.255 17.687 3.588 1.00 0.00 H +ATOM 7159 HB2 LYS 447 -7.832 20.462 3.620 1.00 0.00 H +ATOM 7160 HB3 LYS 447 -6.210 20.351 3.012 1.00 0.00 H +ATOM 7161 HG2 LYS 447 -7.036 18.698 1.292 1.00 0.00 H +ATOM 7162 HG3 LYS 447 -8.685 19.018 1.867 1.00 0.00 H +ATOM 7163 HD2 LYS 447 -8.347 21.454 1.340 1.00 0.00 H +ATOM 7164 HD3 LYS 447 -6.733 21.071 0.758 1.00 0.00 H +ATOM 7165 HE2 LYS 447 -8.051 21.209 -1.196 1.00 0.00 H +ATOM 7166 HE3 LYS 447 -7.798 19.486 -0.901 1.00 0.00 H +ATOM 7167 HZ1 LYS 447 -10.039 19.577 0.228 1.00 0.00 H +ATOM 7168 HZ2 LYS 447 -10.257 21.046 -0.502 1.00 0.00 H +ATOM 7169 HZ3 LYS 447 -10.024 19.686 -1.408 1.00 0.00 H +ATOM 7170 N ALA 448 -4.769 17.456 3.575 1.00 0.00 N +ATOM 7171 CA ALA 448 -3.344 17.214 3.727 1.00 0.00 C +ATOM 7172 C ALA 448 -2.591 17.511 2.435 1.00 0.00 C +ATOM 7173 O ALA 448 -3.030 17.134 1.347 1.00 0.00 O +ATOM 7174 CB ALA 448 -3.094 15.787 4.170 1.00 0.00 C +ATOM 7175 H ALA 448 -5.285 16.904 2.906 1.00 0.00 H +ATOM 7176 HA ALA 448 -2.942 17.849 4.505 1.00 0.00 H +ATOM 7177 HB1 ALA 448 -2.026 15.629 4.302 1.00 0.00 H +ATOM 7178 HB2 ALA 448 -3.591 15.603 5.122 1.00 0.00 H +ATOM 7179 HB3 ALA 448 -3.468 15.088 3.421 1.00 0.00 H +ATOM 7180 N LYS 449 -1.470 18.214 2.568 1.00 0.00 N +ATOM 7181 CA LYS 449 -0.534 18.406 1.466 1.00 0.00 C +ATOM 7182 C LYS 449 0.716 17.575 1.730 1.00 0.00 C +ATOM 7183 O LYS 449 1.335 17.687 2.791 1.00 0.00 O +ATOM 7184 CB LYS 449 -0.169 19.885 1.292 1.00 0.00 C +ATOM 7185 CG LYS 449 -0.946 20.617 0.202 1.00 0.00 C +ATOM 7186 CD LYS 449 -2.389 20.881 0.606 1.00 0.00 C +ATOM 7187 CE LYS 449 -3.118 21.702 -0.451 1.00 0.00 C +ATOM 7188 NZ LYS 449 -4.493 22.081 -0.017 1.00 0.00 N1+ +ATOM 7189 H LYS 449 -1.181 18.508 3.493 1.00 0.00 H +ATOM 7190 HA LYS 449 -0.972 18.054 0.531 1.00 0.00 H +ATOM 7191 HB2 LYS 449 -0.270 20.415 2.240 1.00 0.00 H +ATOM 7192 HB3 LYS 449 0.883 19.944 1.007 1.00 0.00 H +ATOM 7193 HG2 LYS 449 -0.457 21.575 0.020 1.00 0.00 H +ATOM 7194 HG3 LYS 449 -0.920 20.037 -0.722 1.00 0.00 H +ATOM 7195 HD2 LYS 449 -2.913 19.935 0.741 1.00 0.00 H +ATOM 7196 HD3 LYS 449 -2.400 21.428 1.550 1.00 0.00 H +ATOM 7197 HE2 LYS 449 -2.546 22.611 -0.643 1.00 0.00 H +ATOM 7198 HE3 LYS 449 -3.174 21.123 -1.374 1.00 0.00 H +ATOM 7199 HZ1 LYS 449 -5.036 21.247 0.150 1.00 0.00 H +ATOM 7200 HZ2 LYS 449 -4.450 22.624 0.839 1.00 0.00 H +ATOM 7201 HZ3 LYS 449 -4.937 22.641 -0.731 1.00 0.00 H +ATOM 7202 N SER 450 1.080 16.735 0.767 1.00 0.00 N +ATOM 7203 CA SER 450 2.213 15.835 0.930 1.00 0.00 C +ATOM 7204 C SER 450 3.541 16.586 0.870 1.00 0.00 C +ATOM 7205 O SER 450 3.748 17.441 0.005 1.00 0.00 O +ATOM 7206 CB SER 450 2.179 14.737 -0.137 1.00 0.00 C +ATOM 7207 OG SER 450 3.239 13.815 0.042 1.00 0.00 O +ATOM 7208 H SER 450 0.542 16.682 -0.085 1.00 0.00 H +ATOM 7209 HA SER 450 2.127 15.350 1.903 1.00 0.00 H +ATOM 7210 HB2 SER 450 1.230 14.202 -0.080 1.00 0.00 H +ATOM 7211 HB3 SER 450 2.269 15.192 -1.124 1.00 0.00 H +ATOM 7212 HG SER 450 3.021 13.209 0.757 1.00 0.00 H +ATOM 7213 N LYS 451 4.435 16.261 1.800 1.00 0.00 N +ATOM 7214 CA LYS 451 5.775 16.837 1.822 1.00 0.00 C +ATOM 7215 C LYS 451 6.709 16.109 0.858 1.00 0.00 C +ATOM 7216 O LYS 451 7.893 16.436 0.765 1.00 0.00 O +ATOM 7217 CB LYS 451 6.356 16.799 3.235 1.00 0.00 C +ATOM 7218 CG LYS 451 5.685 17.736 4.220 1.00 0.00 C +ATOM 7219 CD LYS 451 6.440 17.767 5.543 1.00 0.00 C +ATOM 7220 CE LYS 451 5.767 18.680 6.549 1.00 0.00 C +ATOM 7221 NZ LYS 451 5.651 20.073 6.049 1.00 0.00 N1+ +ATOM 7222 H LYS 451 4.198 15.569 2.498 1.00 0.00 H +ATOM 7223 HA LYS 451 5.724 17.879 1.503 1.00 0.00 H +ATOM 7224 HB2 LYS 451 6.308 15.777 3.617 1.00 0.00 H +ATOM 7225 HB3 LYS 451 7.408 17.083 3.183 1.00 0.00 H +ATOM 7226 HG2 LYS 451 5.667 18.735 3.783 1.00 0.00 H +ATOM 7227 HG3 LYS 451 4.659 17.410 4.393 1.00 0.00 H +ATOM 7228 HD2 LYS 451 6.418 16.779 5.955 1.00 0.00 H +ATOM 7229 HD3 LYS 451 7.473 18.082 5.388 1.00 0.00 H +ATOM 7230 HE2 LYS 451 4.768 18.296 6.761 1.00 0.00 H +ATOM 7231 HE3 LYS 451 6.342 18.673 7.476 1.00 0.00 H +ATOM 7232 HZ1 LYS 451 5.080 20.098 5.214 1.00 0.00 H +ATOM 7233 HZ2 LYS 451 5.188 20.648 6.742 1.00 0.00 H +ATOM 7234 HZ3 LYS 451 6.563 20.454 5.850 1.00 0.00 H +ATOM 7235 N LYS 452 6.165 15.118 0.156 1.00 0.00 N +ATOM 7236 CA LYS 452 6.908 14.334 -0.831 1.00 0.00 C +ATOM 7237 C LYS 452 8.171 13.688 -0.257 1.00 0.00 C +ATOM 7238 O LYS 452 9.250 13.782 -0.846 1.00 0.00 O +ATOM 7239 CB LYS 452 7.268 15.201 -2.045 1.00 0.00 C +ATOM 7240 CG LYS 452 6.086 15.528 -2.949 1.00 0.00 C +ATOM 7241 CD LYS 452 5.493 14.263 -3.560 1.00 0.00 C +ATOM 7242 CE LYS 452 6.509 13.530 -4.430 1.00 0.00 C +ATOM 7243 NZ LYS 452 5.957 12.277 -5.025 1.00 0.00 N1+ +ATOM 7244 H LYS 452 5.187 14.902 0.291 1.00 0.00 H +ATOM 7245 HA LYS 452 6.275 13.504 -1.130 1.00 0.00 H +ATOM 7246 HB2 LYS 452 7.714 16.140 -1.719 1.00 0.00 H +ATOM 7247 HB3 LYS 452 8.021 14.714 -2.662 1.00 0.00 H +ATOM 7248 HG2 LYS 452 5.317 16.046 -2.374 1.00 0.00 H +ATOM 7249 HG3 LYS 452 6.421 16.190 -3.749 1.00 0.00 H +ATOM 7250 HD2 LYS 452 5.093 13.598 -2.796 1.00 0.00 H +ATOM 7251 HD3 LYS 452 4.656 14.561 -4.193 1.00 0.00 H +ATOM 7252 HE2 LYS 452 6.858 14.193 -5.223 1.00 0.00 H +ATOM 7253 HE3 LYS 452 7.361 13.254 -3.808 1.00 0.00 H +ATOM 7254 HZ1 LYS 452 6.707 11.714 -5.403 1.00 0.00 H +ATOM 7255 HZ2 LYS 452 5.475 11.748 -4.310 1.00 0.00 H +ATOM 7256 HZ3 LYS 452 5.310 12.511 -5.766 1.00 0.00 H +ATOM 7257 N ILE 453 8.024 13.038 0.894 1.00 0.00 N +ATOM 7258 CA ILE 453 9.088 12.216 1.468 1.00 0.00 C +ATOM 7259 C ILE 453 8.729 10.743 1.316 1.00 0.00 C +ATOM 7260 O ILE 453 7.724 10.288 1.862 1.00 0.00 O +ATOM 7261 CB ILE 453 9.324 12.522 2.959 1.00 0.00 C +ATOM 7262 CG1 ILE 453 9.588 14.014 3.174 1.00 0.00 C +ATOM 7263 CG2 ILE 453 10.472 11.680 3.499 1.00 0.00 C +ATOM 7264 CD1 ILE 453 9.781 14.386 4.626 1.00 0.00 C +ATOM 7265 H ILE 453 7.115 13.003 1.333 1.00 0.00 H +ATOM 7266 HA ILE 453 10.025 12.468 0.986 1.00 0.00 H +ATOM 7267 HB ILE 453 8.421 12.260 3.515 1.00 0.00 H +ATOM 7268 HG12 ILE 453 10.467 14.323 2.606 1.00 0.00 H +ATOM 7269 HG13 ILE 453 8.734 14.586 2.814 1.00 0.00 H +ATOM 7270 HG21 ILE 453 10.610 11.852 4.564 1.00 0.00 H +ATOM 7271 HG22 ILE 453 10.265 10.617 3.381 1.00 0.00 H +ATOM 7272 HG23 ILE 453 11.396 11.923 2.974 1.00 0.00 H +ATOM 7273 HD11 ILE 453 9.722 15.470 4.730 1.00 0.00 H +ATOM 7274 HD12 ILE 453 9.003 13.925 5.233 1.00 0.00 H +ATOM 7275 HD13 ILE 453 10.760 14.061 4.979 1.00 0.00 H +ATOM 7276 N PRO 454 9.549 9.992 0.566 1.00 0.00 N +ATOM 7277 CA PRO 454 9.255 8.586 0.273 1.00 0.00 C +ATOM 7278 C PRO 454 9.203 7.711 1.520 1.00 0.00 C +ATOM 7279 O PRO 454 9.727 8.084 2.572 1.00 0.00 O +ATOM 7280 CB PRO 454 10.421 8.163 -0.630 1.00 0.00 C +ATOM 7281 CG PRO 454 10.951 9.439 -1.198 1.00 0.00 C +ATOM 7282 CD PRO 454 10.776 10.449 -0.107 1.00 0.00 C +ATOM 7283 HA PRO 454 8.316 8.521 -0.278 1.00 0.00 H +ATOM 7284 HB2 PRO 454 11.204 7.690 -0.034 1.00 0.00 H +ATOM 7285 HB3 PRO 454 10.090 7.482 -1.415 1.00 0.00 H +ATOM 7286 HG2 PRO 454 11.997 9.345 -1.490 1.00 0.00 H +ATOM 7287 HG3 PRO 454 10.346 9.730 -2.059 1.00 0.00 H +ATOM 7288 HD2 PRO 454 11.617 10.416 0.587 1.00 0.00 H +ATOM 7289 HD3 PRO 454 10.674 11.431 -0.566 1.00 0.00 H +ATOM 7290 N LEU 455 8.553 6.559 1.387 1.00 0.00 N +ATOM 7291 CA LEU 455 8.525 5.544 2.431 1.00 0.00 C +ATOM 7292 C LEU 455 9.332 4.333 1.979 1.00 0.00 C +ATOM 7293 O LEU 455 9.512 4.111 0.781 1.00 0.00 O +ATOM 7294 CB LEU 455 7.084 5.138 2.760 1.00 0.00 C +ATOM 7295 CG LEU 455 6.260 6.122 3.590 1.00 0.00 C +ATOM 7296 CD1 LEU 455 4.790 5.737 3.602 1.00 0.00 C +ATOM 7297 CD2 LEU 455 6.810 6.177 5.004 1.00 0.00 C +ATOM 7298 H LEU 455 8.139 6.324 0.497 1.00 0.00 H +ATOM 7299 HA LEU 455 8.997 5.920 3.338 1.00 0.00 H +ATOM 7300 HB2 LEU 455 6.565 4.959 1.816 1.00 0.00 H +ATOM 7301 HB3 LEU 455 7.101 4.184 3.291 1.00 0.00 H +ATOM 7302 HG LEU 455 6.337 7.114 3.145 1.00 0.00 H +ATOM 7303 HD11 LEU 455 4.245 6.400 4.265 1.00 0.00 H +ATOM 7304 HD12 LEU 455 4.375 5.815 2.597 1.00 0.00 H +ATOM 7305 HD13 LEU 455 4.678 4.716 3.964 1.00 0.00 H +ATOM 7306 HD21 LEU 455 6.161 6.793 5.627 1.00 0.00 H +ATOM 7307 HD22 LEU 455 6.861 5.177 5.437 1.00 0.00 H +ATOM 7308 HD23 LEU 455 7.802 6.625 5.005 1.00 0.00 H +ATOM 7309 N GLY 456 9.820 3.552 2.936 1.00 0.00 N +ATOM 7310 CA GLY 456 10.607 2.376 2.615 1.00 0.00 C +ATOM 7311 C GLY 456 9.762 1.128 2.467 1.00 0.00 C +ATOM 7312 O GLY 456 8.785 1.109 1.718 1.00 0.00 O +ATOM 7313 H GLY 456 9.637 3.767 3.905 1.00 0.00 H +ATOM 7314 HA2 GLY 456 11.178 2.530 1.699 1.00 0.00 H +ATOM 7315 HA3 GLY 456 11.324 2.218 3.420 1.00 0.00 H +ATOM 7316 N GLY 457 10.150 0.077 3.180 1.00 0.00 N +ATOM 7317 CA GLY 457 9.396 -1.161 3.186 1.00 0.00 C +ATOM 7318 C GLY 457 8.714 -1.367 4.525 1.00 0.00 C +ATOM 7319 O GLY 457 8.518 -0.418 5.285 1.00 0.00 O +ATOM 7320 H GLY 457 10.950 0.149 3.790 1.00 0.00 H +ATOM 7321 HA2 GLY 457 8.644 -1.188 2.397 1.00 0.00 H +ATOM 7322 HA3 GLY 457 10.087 -1.986 3.013 1.00 0.00 H +ATOM 7323 N ILE 458 8.340 -2.611 4.808 1.00 0.00 N +ATOM 7324 CA ILE 458 7.715 -2.966 6.079 1.00 0.00 C +ATOM 7325 C ILE 458 8.350 -4.249 6.621 1.00 0.00 C +ATOM 7326 O ILE 458 8.552 -5.207 5.869 1.00 0.00 O +ATOM 7327 CB ILE 458 6.183 -3.168 5.934 1.00 0.00 C +ATOM 7328 CG1 ILE 458 5.534 -1.989 5.197 1.00 0.00 C +ATOM 7329 CG2 ILE 458 5.541 -3.373 7.300 1.00 0.00 C +ATOM 7330 CD1 ILE 458 4.051 -2.178 4.904 1.00 0.00 C +ATOM 7331 H ILE 458 8.511 -3.355 4.147 1.00 0.00 H +ATOM 7332 HA ILE 458 7.853 -2.143 6.773 1.00 0.00 H +ATOM 7333 HB ILE 458 6.017 -4.069 5.341 1.00 0.00 H +ATOM 7334 HG12 ILE 458 5.679 -1.069 5.764 1.00 0.00 H +ATOM 7335 HG13 ILE 458 6.005 -1.865 4.223 1.00 0.00 H +ATOM 7336 HG21 ILE 458 4.499 -3.637 7.172 1.00 0.00 H +ATOM 7337 HG22 ILE 458 6.035 -4.148 7.872 1.00 0.00 H +ATOM 7338 HG23 ILE 458 5.595 -2.449 7.876 1.00 0.00 H +ATOM 7339 HD11 ILE 458 3.806 -1.697 3.956 1.00 0.00 H +ATOM 7340 HD12 ILE 458 3.799 -3.238 4.835 1.00 0.00 H +ATOM 7341 HD13 ILE 458 3.453 -1.707 5.681 1.00 0.00 H +ATOM 7342 N PRO 459 8.687 -4.266 7.923 1.00 0.00 N +ATOM 7343 CA PRO 459 9.223 -5.484 8.549 1.00 0.00 C +ATOM 7344 C PRO 459 8.248 -6.674 8.504 1.00 0.00 C +ATOM 7345 O PRO 459 8.671 -7.786 8.175 1.00 0.00 O +ATOM 7346 CB PRO 459 9.488 -5.044 9.994 1.00 0.00 C +ATOM 7347 CG PRO 459 9.700 -3.563 9.904 1.00 0.00 C +ATOM 7348 CD PRO 459 8.764 -3.100 8.824 1.00 0.00 C +ATOM 7349 HA PRO 459 10.164 -5.752 8.067 1.00 0.00 H +ATOM 7350 HB2 PRO 459 8.607 -5.233 10.579 1.00 0.00 H +ATOM 7351 HB3 PRO 459 10.351 -5.555 10.421 1.00 0.00 H +ATOM 7352 HG2 PRO 459 9.488 -3.069 10.853 1.00 0.00 H +ATOM 7353 HG3 PRO 459 10.729 -3.364 9.600 1.00 0.00 H +ATOM 7354 HD2 PRO 459 7.779 -2.887 9.242 1.00 0.00 H +ATOM 7355 HD3 PRO 459 9.183 -2.222 8.333 1.00 0.00 H +ATOM 7356 N SER 460 6.975 -6.441 8.824 1.00 0.00 N +ATOM 7357 CA SER 460 5.951 -7.491 8.773 1.00 0.00 C +ATOM 7358 C SER 460 4.924 -7.225 7.668 1.00 0.00 C +ATOM 7359 O SER 460 4.099 -8.085 7.347 1.00 0.00 O +ATOM 7360 CB SER 460 5.236 -7.622 10.124 1.00 0.00 C +ATOM 7361 OG SER 460 4.302 -6.572 10.321 1.00 0.00 O +ATOM 7362 OXT SER 460 4.889 -6.137 7.097 1.00 0.00 O1- +ATOM 7363 H SER 460 6.675 -5.504 9.048 1.00 0.00 H +ATOM 7364 HA SER 460 6.413 -8.453 8.555 1.00 0.00 H +ATOM 7365 HB2 SER 460 4.694 -8.568 10.139 1.00 0.00 H +ATOM 7366 HB3 SER 460 5.966 -7.629 10.934 1.00 0.00 H +ATOM 7367 HG SER 460 3.792 -6.475 9.510 1.00 0.00 H +TER +HETATM 7368 CAA HEM A 461 -10.272 1.689 33.210 1.00 29.44 C +HETATM 7369 CAB HEM A 461 -6.462 5.202 24.678 1.00 25.74 C +HETATM 7370 CAC HEM A 461 -5.664 -2.528 24.085 1.00 30.86 C +HETATM 7371 CAD HEM A 461 -9.473 -3.343 31.540 1.00 34.72 C +HETATM 7372 NA HEM A 461 -8.759 1.776 29.737 1.00 31.95 N +HETATM 7373 CBA HEM A 461 -11.769 1.425 33.101 1.00 37.43 C +HETATM 7374 CBB HEM A 461 -6.112 6.490 24.606 1.00 27.48 C +HETATM 7375 CBC HEM A 461 -5.830 -3.764 24.530 1.00 34.94 C +HETATM 7376 CBD HEM A 461 -8.270 -3.853 32.334 1.00 43.11 C +HETATM 7377 NB HEM A 461 -7.707 2.817 27.318 1.00 32.56 N +HETATM 7378 CGA HEM A 461 -12.432 1.498 34.453 1.00 37.15 C +HETATM 7379 CGD HEM A 461 -8.683 -4.276 33.720 1.00 43.48 C +HETATM 7380 ND HEM A 461 -8.248 -1.001 28.815 1.00 29.64 N +HETATM 7381 CHA HEM A 461 -9.061 -0.285 31.049 1.00 35.20 C +HETATM 7382 CHB HEM A 461 -8.796 4.146 29.062 1.00 38.75 C +HETATM 7383 CHC HEM A 461 -6.514 2.210 25.269 1.00 26.25 C +HETATM 7384 CHD HEM A 461 -7.556 -2.278 26.819 1.00 37.50 C +HETATM 7385 CMA HEM A 461 -10.101 4.558 31.924 1.00 24.32 C +HETATM 7386 CMB HEM A 461 -8.027 6.590 27.236 1.00 33.95 C +HETATM 7387 CMC HEM A 461 -5.100 0.308 23.220 1.00 34.75 C +HETATM 7388 CMD HEM A 461 -8.469 -4.804 28.640 1.00 27.37 C +HETATM 7389 C1A HEM A 461 -9.160 1.075 30.862 1.00 41.35 C +HETATM 7390 C1B HEM A 461 -8.127 4.016 27.865 1.00 38.60 C +HETATM 7391 C1C HEM A 461 -6.578 0.843 25.370 1.00 32.98 C +HETATM 7392 C1D HEM A 461 -8.058 -2.188 28.108 1.00 33.64 C +HETATM 7393 O1A HEM A 461 -13.665 1.258 34.532 1.00 31.99 O +HETATM 7394 O1D HEM A 461 -8.276 -5.386 34.159 1.00 36.93 O +HETATM 7395 C2A HEM A 461 -9.705 2.025 31.814 1.00 40.53 C +HETATM 7396 C2B HEM A 461 -7.732 5.095 26.975 1.00 34.65 C +HETATM 7397 C2C HEM A 461 -5.946 -0.072 24.455 1.00 32.69 C +HETATM 7398 C2D HEM A 461 -8.472 -3.293 28.959 1.00 28.82 C +HETATM 7399 O2A HEM A 461 -11.734 1.798 35.455 1.00 43.89 O +HETATM 7400 O2D HEM A 461 -9.429 -3.506 34.379 1.00 41.03 O +HETATM 7401 C3A HEM A 461 -9.631 3.244 31.268 1.00 40.19 C +HETATM 7402 C3B HEM A 461 -7.109 4.543 25.920 1.00 29.99 C +HETATM 7403 C3C HEM A 461 -6.207 -1.310 24.856 1.00 28.60 C +HETATM 7404 C3D HEM A 461 -8.940 -2.648 30.271 1.00 32.85 C +HETATM 7405 C4A HEM A 461 -9.036 3.117 29.950 1.00 42.34 C +HETATM 7406 C4B HEM A 461 -7.075 3.114 26.131 1.00 25.09 C +HETATM 7407 C4C HEM A 461 -7.035 -1.240 26.060 1.00 36.77 C +HETATM 7408 C4D HEM A 461 -8.762 -1.230 30.091 1.00 33.08 C +HETATM 7409 NC HEM A 461 -7.236 0.103 26.337 1.00 29.72 N +HETATM 7410 HAA1 HEM A 461 -10.107 2.423 33.822 1.00 29.44 H +HETATM 7411 HAA2 HEM A 461 -9.822 0.910 33.573 1.00 29.44 H +HETATM 7412 HAB HEM A 461 -6.300 4.644 23.901 1.00 25.74 H +HETATM 7413 HAC HEM A 461 -5.188 -2.386 23.252 1.00 30.86 H +HETATM 7414 HAD1 HEM A 461 -10.061 -4.078 31.304 1.00 34.72 H +HETATM 7415 HAD2 HEM A 461 -9.994 -2.723 32.074 1.00 34.72 H +HETATM 7416 HBA1 HEM A 461 -11.919 0.550 32.711 1.00 37.43 H +HETATM 7417 HBA2 HEM A 461 -12.172 2.074 32.504 1.00 37.43 H +HETATM 7418 HBB1 HEM A 461 -5.710 6.839 23.795 1.00 27.48 H +HETATM 7419 HBB2 HEM A 461 -6.260 7.076 25.365 1.00 27.48 H +HETATM 7420 HBC1 HEM A 461 -5.478 -4.513 24.024 1.00 34.94 H +HETATM 7421 HBC2 HEM A 461 -6.304 -3.920 25.362 1.00 34.94 H +HETATM 7422 HBD1 HEM A 461 -7.596 -3.157 32.391 1.00 43.11 H +HETATM 7423 HBD2 HEM A 461 -7.865 -4.602 31.870 1.00 43.11 H +HETATM 7424 HHA HEM A 461 -9.211 -0.599 31.911 1.00 35.20 H +HETATM 7425 HHB HEM A 461 -9.110 4.991 29.289 1.00 38.75 H +HETATM 7426 HHC HEM A 461 -6.044 2.556 24.545 1.00 26.25 H +HETATM 7427 HHD HEM A 461 -7.570 -3.119 26.423 1.00 37.50 H +HETATM 7428 HMA1 HEM A 461 -10.841 4.374 32.523 1.00 24.32 H +HETATM 7429 HMA2 HEM A 461 -10.389 5.178 31.236 1.00 24.32 H +HETATM 7430 HMA3 HEM A 461 -9.369 4.949 32.426 1.00 24.32 H +HETATM 7431 HMB1 HEM A 461 -8.849 6.674 27.745 1.00 33.95 H +HETATM 7432 HMB2 HEM A 461 -8.122 7.054 26.389 1.00 33.95 H +HETATM 7433 HMB3 HEM A 461 -7.295 6.982 27.738 1.00 33.95 H +HETATM 7434 HMC1 HEM A 461 -4.433 -0.378 23.061 1.00 34.75 H +HETATM 7435 HMC2 HEM A 461 -4.658 1.157 23.379 1.00 34.75 H +HETATM 7436 HMC3 HEM A 461 -5.677 0.384 22.444 1.00 34.75 H +HETATM 7437 HMD1 HEM A 461 -8.332 -5.307 29.458 1.00 27.37 H +HETATM 7438 HMD2 HEM A 461 -7.754 -5.002 28.015 1.00 27.37 H +HETATM 7439 HMD3 HEM A 461 -9.320 -5.053 28.246 1.00 27.37 H +HETATM 7440 FE FE A 462 -7.890 0.888 28.105 1.00 38.80 FE +CONECT 6400 7440 +CONECT 7368 7373 7410 7411 7395 +CONECT 7369 7374 7412 7402 +CONECT 7370 7375 7413 7403 +CONECT 7371 7376 7414 7415 7404 +CONECT 7372 7389 7405 +CONECT 7373 7368 7378 7416 7417 +CONECT 7374 7369 7418 7419 +CONECT 7375 7370 7420 7421 +CONECT 7376 7371 7379 7422 7423 +CONECT 7377 7390 7406 +CONECT 7378 7373 7393 7399 +CONECT 7379 7376 7394 7400 +CONECT 7380 7392 7408 +CONECT 7381 7389 7408 7424 +CONECT 7382 7390 7405 7425 +CONECT 7383 7391 7406 7426 +CONECT 7384 7392 7407 7427 +CONECT 7385 7428 7429 7430 7401 +CONECT 7386 7431 7432 7433 7396 +CONECT 7387 7434 7435 7436 7397 +CONECT 7388 7437 7438 7439 7398 +CONECT 7389 7381 7372 7395 +CONECT 7390 7382 7377 7396 +CONECT 7391 7383 7397 7409 +CONECT 7392 7384 7380 7398 +CONECT 7393 7378 +CONECT 7394 7379 +CONECT 7395 7389 7368 7401 +CONECT 7396 7390 7386 7402 +CONECT 7397 7391 7387 7403 +CONECT 7398 7392 7388 7404 +CONECT 7399 7378 +CONECT 7400 7379 +CONECT 7401 7395 7385 7405 +CONECT 7402 7396 7369 7406 +CONECT 7403 7397 7370 7407 +CONECT 7404 7398 7371 7408 +CONECT 7405 7382 7401 7372 +CONECT 7406 7383 7402 7377 +CONECT 7407 7384 7403 7409 +CONECT 7408 7381 7404 7380 +CONECT 7409 7391 7407 +CONECT 7410 7368 +CONECT 7411 7368 +CONECT 7412 7369 +CONECT 7413 7370 +CONECT 7414 7371 +CONECT 7415 7371 +CONECT 7416 7373 +CONECT 7417 7373 +CONECT 7418 7374 +CONECT 7419 7374 +CONECT 7420 7375 +CONECT 7421 7375 +CONECT 7422 7376 +CONECT 7423 7376 +CONECT 7424 7381 +CONECT 7425 7382 +CONECT 7426 7383 +CONECT 7427 7384 +CONECT 7428 7385 +CONECT 7429 7385 +CONECT 7430 7385 +CONECT 7431 7386 +CONECT 7432 7386 +CONECT 7433 7386 +CONECT 7434 7387 +CONECT 7435 7387 +CONECT 7436 7387 +CONECT 7437 7388 +CONECT 7438 7388 +CONECT 7439 7388 +CONECT 7440 6400 +END diff --git a/examples/parmfit/Correction.parmfit b/examples/parmfit/Correction.parmfit new file mode 100644 index 00000000..1b497b6f --- /dev/null +++ b/examples/parmfit/Correction.parmfit @@ -0,0 +1,51 @@ +method=correction +mol2=toluene_ff.mol2 + +chg_fit=none +chg_level=HF/6-31G(d) +chg_route= + +# QM reference for correction and TorsionFit +iqm=false +qm_engine=g16 +opt_level=B3LYP/def2-SVP +sp_level=B3LYP/def2-SVP +opt_route= +sp_route= +qm_mode=1 +qm_compare=false +qm_nproc=8 +qm_mem=24 + +# Bond/angle correction +bonded=mseminario +vib_scale=1.0 + +# Geometry optimization LBFGS +memory=5 +curvature=70.0 +max_step=0.2 +max_iter=256 +write_traj=false +traj_every=1 +verbose=1 +use_projection=false +use_line_search=false +bond_constraints= +angle_constraints= +torsion_constraints= + +# TorsionFit +torsionfit=true +torsion_bonds= +torsion_steps=36 +backend=cgbs +constraint_mode=projected +stage1_weights=true +torsion_refine_rounds=2 +torsion_refine_max_iter=10 +torsion_refine_tol=1.0e-6 +torsion_ensemble=false +torsion_ensemble_ratio=0.3 +torsion_ensemble_weight=0.5 +report_debug=false diff --git a/examples/parmfit/HEM_ff.mol2 b/examples/parmfit/HEM_ff.mol2 new file mode 100644 index 00000000..4c16b709 --- /dev/null +++ b/examples/parmfit/HEM_ff.mol2 @@ -0,0 +1,159 @@ +@MOLECULE +obj01 + 72 76 1 0 0 +SMALL +abcg2 + + +@ATOM + 1 CAA -10.2720 1.6890 33.2100 c3 1 HEM -0.018200 + 2 CAB -6.4620 5.2020 24.6780 ce 1 HEM -0.063000 + 3 CAC -5.6640 -2.5280 24.0850 ce 1 HEM -0.055000 + 4 CAD -9.4730 -3.3430 31.5400 c3 1 HEM -0.013200 + 5 NA -8.7590 1.7760 29.7370 nd 1 HEM -0.168000 + 6 CBA -11.7690 1.4250 33.1010 c3 1 HEM -0.173400 + 7 CBB -6.1120 6.4900 24.6060 c2 1 HEM -0.451000 + 8 CBC -5.8300 -3.7640 24.5300 c2 1 HEM -0.461000 + 9 CBD -8.2700 -3.8530 32.3340 c3 1 HEM -0.175400 + 10 NB -7.7070 2.8170 27.3180 nc 1 HEM -0.092000 + 11 CGA -12.4320 1.4980 34.4530 c 1 HEM 0.691000 + 12 CGD -8.6830 -4.2760 33.7200 c 1 HEM 0.690000 + 13 ND -8.2480 -1.0010 28.8150 nd 1 HEM -0.038000 + 14 CHA -9.0610 -0.2850 31.0490 ce 1 HEM -0.304600 + 15 CHB -8.7960 4.1460 29.0620 ce 1 HEM -0.480600 + 16 CHC -6.5140 2.2100 25.2690 cf 1 HEM -0.183600 + 17 CHD -7.5560 -2.2780 26.8190 ce 1 HEM -0.141600 + 18 CMA -10.1010 4.5580 31.9240 c3 1 HEM -0.020900 + 19 CMB -8.0270 6.5900 27.2360 c3 1 HEM -0.021900 + 20 CMC -5.1000 0.3080 23.2200 c3 1 HEM 0.018100 + 21 CMD -8.4690 -4.8040 28.6400 c3 1 HEM -0.031900 + 22 C1A -9.1600 1.0750 30.8620 cc 1 HEM 0.105600 + 23 C1B -8.1270 4.0160 27.8650 cc 1 HEM 0.125600 + 24 C1C -6.5780 0.8430 25.3700 cd 1 HEM -0.041400 + 25 C1D -8.0580 -2.1880 28.1080 cc 1 HEM -0.006400 + 26 O1A -13.6650 1.2580 34.5320 o 1 HEM -0.777500 + 27 O1D -8.2760 -5.3860 34.1590 o 1 HEM -0.776500 + 28 C2A -9.7050 2.0250 31.8140 cc 1 HEM -0.110200 + 29 C2B -7.7320 5.0950 26.9750 cc 1 HEM -0.108200 + 30 C2C -5.9460 -0.0720 24.4550 cd 1 HEM -0.202200 + 31 C2D -8.4720 -3.2930 28.9590 cc 1 HEM -0.160200 + 32 O2A -11.7340 1.7980 35.4550 o 1 HEM -0.777500 + 33 O2D -9.4290 -3.5060 34.3790 o 1 HEM -0.776500 + 34 C3A -9.6310 3.2440 31.2680 cd 1 HEM -0.178200 + 35 C3B -7.1090 4.5430 25.9200 cc 1 HEM -0.174000 + 36 C3C -6.2070 -1.3100 24.8560 cc 1 HEM -0.206000 + 37 C3D -8.9400 -2.6480 30.2710 cd 1 HEM -0.119200 + 38 C4A -9.0360 3.1170 29.9500 cd 1 HEM 0.077000 + 39 C4B -7.0750 3.1140 26.1310 cc 1 HEM -0.066000 + 40 C4C -7.0350 -1.2400 26.0600 cd 1 HEM -0.110000 + 41 C4D -8.7620 -1.2300 30.0910 cd 1 HEM -0.011000 + 42 NC -7.2360 0.1030 26.3370 nc 1 HEM -0.015000 + 43 HAA1 -10.1070 2.4230 33.8220 hc 1 HEM 0.046200 + 44 HAA2 -9.8220 0.9100 33.5730 hc 1 HEM 0.046200 + 45 HAB -6.3000 4.6440 23.9010 ha 1 HEM 0.149000 + 46 HAC -5.1880 -2.3860 23.2520 ha 1 HEM 0.107000 + 47 HAD1 -10.0610 -4.0780 31.3040 hc 1 HEM 0.044700 + 48 HAD2 -9.9940 -2.7230 32.0740 hc 1 HEM 0.044700 + 49 HBA1 -11.9190 0.5500 32.7110 hc 1 HEM 0.026700 + 50 HBA2 -12.1720 2.0740 32.5040 hc 1 HEM 0.026700 + 51 HBB1 -5.7100 6.8390 23.7950 ha 1 HEM 0.129500 + 52 HBB2 -6.2600 7.0760 25.3650 ha 1 HEM 0.129500 + 53 HBC1 -5.4780 -4.5130 24.0240 ha 1 HEM 0.135500 + 54 HBC2 -6.3040 -3.9200 25.3620 ha 1 HEM 0.135500 + 55 HBD1 -7.5960 -3.1570 32.3910 hc 1 HEM 0.026700 + 56 HBD2 -7.8650 -4.6020 31.8700 hc 1 HEM 0.026700 + 57 HHA -9.2110 -0.5990 31.9110 ha 1 HEM 0.159000 + 58 HHB -9.1100 4.9910 29.2890 ha 1 HEM 0.127000 + 59 HHC -6.0440 2.5560 24.5450 ha 1 HEM 0.115000 + 60 HHD -7.5700 -3.1190 26.4230 ha 1 HEM 0.142000 + 61 HMA1 -10.8410 4.3740 32.5230 hc 1 HEM 0.021700 + 62 HMA2 -10.3890 5.1780 31.2360 hc 1 HEM 0.021700 + 63 HMA3 -9.3690 4.9490 32.4260 hc 1 HEM 0.021700 + 64 HMB1 -8.8490 6.6740 27.7450 hc 1 HEM 0.017700 + 65 HMB2 -8.1220 7.0540 26.3890 hc 1 HEM 0.017700 + 66 HMB3 -7.2950 6.9820 27.7380 hc 1 HEM 0.017700 + 67 HMC1 -4.4330 -0.3780 23.0610 hc 1 HEM -0.007967 + 68 HMC2 -4.6580 1.1570 23.3790 hc 1 HEM -0.007967 + 69 HMC3 -5.6770 0.3840 22.4440 hc 1 HEM -0.007967 + 70 HMD1 -8.3320 -5.3070 29.4580 hc 1 HEM 0.029700 + 71 HMD2 -7.7540 -5.0020 28.0150 hc 1 HEM 0.029700 + 72 HMD3 -9.3200 -5.0530 28.2460 hc 1 HEM 0.029700 +@BOND + 1 1 6 1 + 2 1 43 1 + 3 1 44 1 + 4 2 7 2 + 5 2 45 1 + 6 3 8 2 + 7 3 46 1 + 8 4 9 1 + 9 4 47 1 + 10 4 48 1 + 11 6 11 1 + 12 6 49 1 + 13 6 50 1 + 14 7 51 1 + 15 7 52 1 + 16 8 53 1 + 17 8 54 1 + 18 9 12 1 + 19 9 55 1 + 20 9 56 1 + 21 11 26 1 + 22 11 32 1 + 23 12 27 1 + 24 12 33 1 + 25 14 22 1 + 26 14 41 2 + 27 14 57 1 + 28 15 23 1 + 29 15 38 2 + 30 15 58 1 + 31 16 24 1 + 32 16 39 2 + 33 16 59 1 + 34 17 25 1 + 35 17 40 2 + 36 17 60 1 + 37 18 61 1 + 38 18 62 1 + 39 18 63 1 + 40 19 64 1 + 41 19 65 1 + 42 19 66 1 + 43 20 67 1 + 44 20 68 1 + 45 20 69 1 + 46 21 70 1 + 47 21 71 1 + 48 21 72 1 + 49 5 22 2 + 50 22 28 1 + 51 10 23 2 + 52 23 29 1 + 53 24 30 1 + 54 24 42 2 + 55 13 25 2 + 56 25 31 1 + 57 1 28 1 + 58 28 34 2 + 59 19 29 1 + 60 29 35 2 + 61 20 30 1 + 62 30 36 2 + 63 21 31 1 + 64 31 37 2 + 65 18 34 1 + 66 34 38 1 + 67 2 35 1 + 68 35 39 1 + 69 3 36 1 + 70 36 40 1 + 71 4 37 1 + 72 37 41 1 + 73 5 38 1 + 74 10 39 1 + 75 40 42 1 + 76 13 41 1 +@SUBSTRUCTURE + 1 HEM 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/parmfit/MNS_ff.mol2 b/examples/parmfit/MNS_ff.mol2 new file mode 100644 index 00000000..6d3bd34c --- /dev/null +++ b/examples/parmfit/MNS_ff.mol2 @@ -0,0 +1,72 @@ +@MOLECULE +MNS_fixed_H.pdb + 30 31 1 0 0 +SMALL +abcg2 + + +@ATOM + 1 C1 -5.2670 2.0110 15.7090 ca 862 MNS -0.165500 + 2 C2 -4.5510 1.5230 14.5980 ca 862 MNS -0.084000 + 3 C3 -4.0850 2.4330 13.6540 ca 862 MNS -0.123000 + 4 C4 -4.3270 3.8040 13.8100 ca 862 MNS -0.129000 + 5 C4A -5.0370 4.3650 14.8970 ca 862 MNS -0.058000 + 6 C5 -5.2940 5.7660 15.0740 ca 862 MNS 0.206000 + 7 C6 -6.0160 6.1860 16.2070 ca 862 MNS -0.094000 + 8 C7 -6.4910 5.2760 17.1660 ca 862 MNS -0.155000 + 9 C8 -6.2330 3.9050 16.9830 ca 862 MNS -0.049000 + 10 C8A -5.5130 3.4240 15.8650 ca 862 MNS 0.030000 + 11 N -4.7820 6.7640 14.0340 nh 862 MNS -0.790400 + 12 CM1 -3.5760 6.8600 14.1100 c3 862 MNS 0.179100 + 13 CM2 -5.4690 6.6220 12.9000 c3 862 MNS 0.179100 + 14 S -5.8600 0.9290 16.8970 sy 862 MNS 1.435200 + 15 O1S -7.3490 1.0470 16.9670 o 862 MNS -0.729200 + 16 O2S -5.2510 1.2730 18.2200 o 862 MNS -0.702000 + 17 N3S -5.4860 -0.4700 16.5240 n2 862 MNS -1.248900 + 18 HN31 -5.0400 -0.6180 15.8040 hn 862 MNS 0.509400 + 19 HM23 -5.3550 5.7200 12.5630 h1 862 MNS 0.024033 + 20 HM22 -6.4100 6.7870 13.0690 h1 862 MNS 0.024033 + 21 HM21 -5.1430 7.2560 12.2420 h1 862 MNS 0.024033 + 22 HM13 -3.3310 7.1690 14.9960 h1 862 MNS 0.024033 + 23 HM12 -3.1710 5.9940 13.9470 h1 862 MNS 0.024033 + 24 HM11 -3.2590 7.4940 13.4480 h1 862 MNS 0.024033 + 25 H8 -6.5580 3.2720 17.6420 ha 862 MNS 0.167000 + 26 H7 -6.9870 5.5870 17.9390 ha 862 MNS 0.100000 + 27 H6 -6.1910 7.1320 16.3290 ha 862 MNS 0.102000 + 28 H4 -3.9860 4.4060 13.1300 ha 862 MNS 0.088000 + 29 H3 -3.5890 2.1160 12.8830 ha 862 MNS 0.085000 + 30 H2 -4.3860 0.5730 14.4930 ha 862 MNS 0.105000 +@BOND + 1 21 13 1 + 2 19 13 1 + 3 29 3 1 + 4 13 20 1 + 5 13 11 1 + 6 28 4 1 + 7 24 12 1 + 8 3 4 ar + 9 3 2 ar + 10 4 5 ar + 11 23 12 1 + 12 11 12 1 + 13 11 6 1 + 14 12 22 1 + 15 30 2 1 + 16 2 1 ar + 17 5 6 ar + 18 5 10 ar + 19 6 7 ar + 20 1 10 ar + 21 1 14 1 + 22 18 17 1 + 23 10 9 ar + 24 7 27 1 + 25 7 8 ar + 26 17 14 2 + 27 14 15 1 + 28 14 16 2 + 29 9 8 ar + 30 9 25 1 + 31 8 26 1 +@SUBSTRUCTURE + 1 MNS 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/parmfit/MaDA-1.pdb b/examples/parmfit/MaDA-1.pdb new file mode 100644 index 00000000..2b54e854 --- /dev/null +++ b/examples/parmfit/MaDA-1.pdb @@ -0,0 +1,8270 @@ +CRYST1 111.102 86.834 90.552 90.00 90.00 90.00 P 1 1 +ATOM 1 N THR 3 -25.641 -22.965 11.682 1.00 0.00 N +ATOM 2 CA THR 3 -25.493 -21.512 11.446 1.00 0.00 C +ATOM 3 C THR 3 -25.510 -21.344 9.936 1.00 0.00 C +ATOM 4 O THR 3 -25.112 -22.180 9.141 1.00 0.00 O +ATOM 5 CB THR 3 -24.275 -20.812 12.112 1.00 0.00 C +ATOM 6 CG2 THR 3 -24.526 -20.829 13.658 1.00 0.00 C +ATOM 7 OG1 THR 3 -23.159 -21.581 11.755 1.00 0.00 O +ATOM 8 HA THR 3 -26.314 -20.935 11.870 1.00 0.00 H +ATOM 9 HB THR 3 -24.155 -19.779 11.784 1.00 0.00 H +ATOM 10 HG1 THR 3 -22.371 -21.080 11.978 1.00 0.00 H +ATOM 11 HG21 THR 3 -24.551 -21.841 14.061 1.00 0.00 H +ATOM 12 HG22 THR 3 -25.465 -20.314 13.859 1.00 0.00 H +ATOM 13 HG23 THR 3 -23.719 -20.281 14.145 1.00 0.00 H +ATOM 14 H1 THR 3 -26.235 -23.151 12.477 1.00 0.00 H +ATOM 15 H2 THR 3 -24.731 -23.386 11.804 1.00 0.00 H +ATOM 16 H3 THR 3 -26.091 -23.372 10.875 1.00 0.00 H +ATOM 17 N HID 4 -26.011 -20.139 9.585 1.00 0.00 N +ATOM 18 CA HID 4 -26.150 -19.663 8.194 1.00 0.00 C +ATOM 19 C HID 4 -26.981 -20.470 7.196 1.00 0.00 C +ATOM 20 O HID 4 -27.336 -19.999 6.147 1.00 0.00 O +ATOM 21 CB HID 4 -24.706 -19.471 7.618 1.00 0.00 C +ATOM 22 CG HID 4 -23.557 -19.189 8.526 1.00 0.00 C +ATOM 23 CD2 HID 4 -22.629 -20.095 8.797 1.00 0.00 C +ATOM 24 ND1 HID 4 -23.198 -18.094 9.308 1.00 0.00 N +ATOM 25 CE1 HID 4 -22.011 -18.308 9.858 1.00 0.00 C +ATOM 26 NE2 HID 4 -21.628 -19.572 9.616 1.00 0.00 N +ATOM 27 H HID 4 -26.342 -19.424 10.222 1.00 0.00 H +ATOM 28 HA HID 4 -26.602 -18.672 8.245 1.00 0.00 H +ATOM 29 HB2 HID 4 -24.504 -20.455 7.194 1.00 0.00 H +ATOM 30 HB3 HID 4 -24.675 -18.796 6.763 1.00 0.00 H +ATOM 31 HD1 HID 4 -23.558 -17.151 9.337 1.00 0.00 H +ATOM 32 HD2 HID 4 -22.639 -21.077 8.347 1.00 0.00 H +ATOM 33 HE1 HID 4 -21.356 -17.548 10.257 1.00 0.00 H +ATOM 34 N GLU 5 -27.457 -21.641 7.571 1.00 0.00 N +ATOM 35 CA GLU 5 -28.338 -22.344 6.635 1.00 0.00 C +ATOM 36 C GLU 5 -29.784 -21.710 6.460 1.00 0.00 C +ATOM 37 O GLU 5 -30.335 -21.681 5.365 1.00 0.00 O +ATOM 38 CB GLU 5 -28.245 -23.908 6.857 1.00 0.00 C +ATOM 39 CG GLU 5 -28.798 -24.277 8.213 1.00 0.00 C +ATOM 40 CD GLU 5 -27.820 -24.272 9.363 1.00 0.00 C +ATOM 41 OE1 GLU 5 -27.918 -23.451 10.291 1.00 0.00 O +ATOM 42 OE2 GLU 5 -26.826 -24.999 9.333 1.00 0.00 O1- +ATOM 43 H GLU 5 -27.223 -22.015 8.483 1.00 0.00 H +ATOM 44 HA GLU 5 -27.958 -22.254 5.617 1.00 0.00 H +ATOM 45 HB2 GLU 5 -28.897 -24.368 6.114 1.00 0.00 H +ATOM 46 HB3 GLU 5 -27.221 -24.280 6.834 1.00 0.00 H +ATOM 47 HG2 GLU 5 -29.648 -23.617 8.390 1.00 0.00 H +ATOM 48 HG3 GLU 5 -29.193 -25.290 8.287 1.00 0.00 H +ATOM 49 N ALA 6 -30.412 -21.111 7.477 1.00 0.00 N +ATOM 50 CA ALA 6 -31.723 -20.441 7.388 1.00 0.00 C +ATOM 51 C ALA 6 -31.662 -19.172 6.520 1.00 0.00 C +ATOM 52 O ALA 6 -32.639 -18.894 5.872 1.00 0.00 O +ATOM 53 CB ALA 6 -32.296 -19.968 8.758 1.00 0.00 C +ATOM 54 H ALA 6 -29.916 -21.072 8.359 1.00 0.00 H +ATOM 55 HA ALA 6 -32.384 -21.111 6.837 1.00 0.00 H +ATOM 56 HB1 ALA 6 -31.759 -19.213 9.332 1.00 0.00 H +ATOM 57 HB2 ALA 6 -32.245 -20.778 9.486 1.00 0.00 H +ATOM 58 HB3 ALA 6 -33.346 -19.676 8.722 1.00 0.00 H +ATOM 59 N PHE 7 -30.528 -18.445 6.502 1.00 0.00 N +ATOM 60 CA PHE 7 -30.291 -17.351 5.569 1.00 0.00 C +ATOM 61 C PHE 7 -30.320 -17.709 4.082 1.00 0.00 C +ATOM 62 O PHE 7 -30.846 -16.969 3.293 1.00 0.00 O +ATOM 63 CB PHE 7 -28.940 -16.718 6.032 1.00 0.00 C +ATOM 64 CG PHE 7 -28.268 -15.788 5.054 1.00 0.00 C +ATOM 65 CD1 PHE 7 -28.731 -14.445 4.918 1.00 0.00 C +ATOM 66 CD2 PHE 7 -27.134 -16.178 4.287 1.00 0.00 C +ATOM 67 CE1 PHE 7 -28.125 -13.558 4.046 1.00 0.00 C +ATOM 68 CE2 PHE 7 -26.572 -15.286 3.326 1.00 0.00 C +ATOM 69 CZ PHE 7 -27.032 -13.975 3.299 1.00 0.00 C +ATOM 70 H PHE 7 -29.830 -18.735 7.176 1.00 0.00 H +ATOM 71 HA PHE 7 -31.117 -16.670 5.775 1.00 0.00 H +ATOM 72 HB2 PHE 7 -29.174 -16.284 7.004 1.00 0.00 H +ATOM 73 HB3 PHE 7 -28.225 -17.541 6.039 1.00 0.00 H +ATOM 74 HD1 PHE 7 -29.627 -14.153 5.447 1.00 0.00 H +ATOM 75 HD2 PHE 7 -26.754 -17.179 4.425 1.00 0.00 H +ATOM 76 HE1 PHE 7 -28.570 -12.574 4.077 1.00 0.00 H +ATOM 77 HE2 PHE 7 -25.796 -15.690 2.692 1.00 0.00 H +ATOM 78 HZ PHE 7 -26.525 -13.242 2.690 1.00 0.00 H +ATOM 79 N LEU 8 -29.747 -18.864 3.733 1.00 0.00 N +ATOM 80 CA LEU 8 -29.686 -19.379 2.402 1.00 0.00 C +ATOM 81 C LEU 8 -31.048 -19.985 1.963 1.00 0.00 C +ATOM 82 O LEU 8 -31.419 -19.833 0.839 1.00 0.00 O +ATOM 83 CB LEU 8 -28.636 -20.475 2.293 1.00 0.00 C +ATOM 84 CG LEU 8 -27.216 -19.940 2.412 1.00 0.00 C +ATOM 85 CD1 LEU 8 -26.122 -20.961 2.573 1.00 0.00 C +ATOM 86 CD2 LEU 8 -26.788 -19.157 1.164 1.00 0.00 C +ATOM 87 H LEU 8 -29.364 -19.482 4.439 1.00 0.00 H +ATOM 88 HA LEU 8 -29.369 -18.585 1.726 1.00 0.00 H +ATOM 89 HB2 LEU 8 -28.766 -21.145 3.144 1.00 0.00 H +ATOM 90 HB3 LEU 8 -28.759 -20.963 1.326 1.00 0.00 H +ATOM 91 HG LEU 8 -27.106 -19.280 3.273 1.00 0.00 H +ATOM 92 HD11 LEU 8 -25.962 -21.508 1.644 1.00 0.00 H +ATOM 93 HD12 LEU 8 -26.488 -21.682 3.305 1.00 0.00 H +ATOM 94 HD13 LEU 8 -25.249 -20.529 3.061 1.00 0.00 H +ATOM 95 HD21 LEU 8 -27.330 -18.212 1.212 1.00 0.00 H +ATOM 96 HD22 LEU 8 -25.745 -18.847 1.094 1.00 0.00 H +ATOM 97 HD23 LEU 8 -27.102 -19.779 0.325 1.00 0.00 H +ATOM 98 N GLU 9 -31.786 -20.673 2.838 1.00 0.00 N +ATOM 99 CA GLU 9 -33.172 -21.022 2.644 1.00 0.00 C +ATOM 100 C GLU 9 -34.060 -19.764 2.339 1.00 0.00 C +ATOM 101 O GLU 9 -34.846 -19.830 1.410 1.00 0.00 O +ATOM 102 CB GLU 9 -33.646 -21.846 3.867 1.00 0.00 C +ATOM 103 CG GLU 9 -35.155 -22.202 3.900 1.00 0.00 C +ATOM 104 CD GLU 9 -35.465 -22.725 5.290 1.00 0.00 C +ATOM 105 OE1 GLU 9 -34.612 -22.571 6.209 1.00 0.00 O +ATOM 106 OE2 GLU 9 -36.599 -23.151 5.585 1.00 0.00 O1- +ATOM 107 H GLU 9 -31.353 -20.790 3.747 1.00 0.00 H +ATOM 108 HA GLU 9 -33.274 -21.709 1.804 1.00 0.00 H +ATOM 109 HB2 GLU 9 -33.040 -22.725 4.085 1.00 0.00 H +ATOM 110 HB3 GLU 9 -33.383 -21.201 4.705 1.00 0.00 H +ATOM 111 HG2 GLU 9 -35.716 -21.267 3.895 1.00 0.00 H +ATOM 112 HG3 GLU 9 -35.496 -22.944 3.179 1.00 0.00 H +ATOM 113 N CYX 10 -33.876 -18.670 3.047 1.00 0.00 N +ATOM 114 CA CYX 10 -34.568 -17.415 2.791 1.00 0.00 C +ATOM 115 C CYX 10 -34.191 -16.873 1.429 1.00 0.00 C +ATOM 116 O CYX 10 -35.072 -16.687 0.579 1.00 0.00 O +ATOM 117 CB CYX 10 -34.419 -16.434 3.977 1.00 0.00 C +ATOM 118 SG CYX 10 -35.211 -14.812 3.794 1.00 0.00 S +ATOM 119 H CYX 10 -33.372 -18.661 3.926 1.00 0.00 H +ATOM 120 HA CYX 10 -35.625 -17.620 2.623 1.00 0.00 H +ATOM 121 HB2 CYX 10 -34.826 -16.936 4.855 1.00 0.00 H +ATOM 122 HB3 CYX 10 -33.373 -16.324 4.266 1.00 0.00 H +ATOM 123 N LEU 11 -32.860 -16.654 1.185 1.00 0.00 N +ATOM 124 CA LEU 11 -32.441 -15.943 0.021 1.00 0.00 C +ATOM 125 C LEU 11 -32.756 -16.731 -1.309 1.00 0.00 C +ATOM 126 O LEU 11 -33.267 -16.095 -2.223 1.00 0.00 O +ATOM 127 CB LEU 11 -31.005 -15.490 0.110 1.00 0.00 C +ATOM 128 CG LEU 11 -30.497 -14.723 -1.109 1.00 0.00 C +ATOM 129 CD1 LEU 11 -31.127 -13.391 -1.357 1.00 0.00 C +ATOM 130 CD2 LEU 11 -29.040 -14.381 -0.762 1.00 0.00 C +ATOM 131 H LEU 11 -32.236 -16.899 1.945 1.00 0.00 H +ATOM 132 HA LEU 11 -33.072 -15.079 -0.189 1.00 0.00 H +ATOM 133 HB2 LEU 11 -30.921 -14.831 0.975 1.00 0.00 H +ATOM 134 HB3 LEU 11 -30.348 -16.334 0.320 1.00 0.00 H +ATOM 135 HG LEU 11 -30.566 -15.409 -1.954 1.00 0.00 H +ATOM 136 HD11 LEU 11 -30.584 -12.852 -2.133 1.00 0.00 H +ATOM 137 HD12 LEU 11 -31.070 -12.836 -0.421 1.00 0.00 H +ATOM 138 HD13 LEU 11 -32.198 -13.402 -1.559 1.00 0.00 H +ATOM 139 HD21 LEU 11 -28.934 -13.940 0.229 1.00 0.00 H +ATOM 140 HD22 LEU 11 -28.393 -15.256 -0.831 1.00 0.00 H +ATOM 141 HD23 LEU 11 -28.582 -13.635 -1.412 1.00 0.00 H +ATOM 142 N THR 12 -32.665 -18.069 -1.324 1.00 0.00 N +ATOM 143 CA THR 12 -33.020 -18.881 -2.442 1.00 0.00 C +ATOM 144 C THR 12 -34.517 -18.815 -2.819 1.00 0.00 C +ATOM 145 O THR 12 -34.802 -19.042 -3.995 1.00 0.00 O +ATOM 146 CB THR 12 -32.684 -20.330 -2.082 1.00 0.00 C +ATOM 147 CG2 THR 12 -32.900 -21.323 -3.255 1.00 0.00 C +ATOM 148 OG1 THR 12 -31.312 -20.435 -1.789 1.00 0.00 O +ATOM 149 H THR 12 -32.199 -18.393 -0.484 1.00 0.00 H +ATOM 150 HA THR 12 -32.467 -18.626 -3.346 1.00 0.00 H +ATOM 151 HB THR 12 -33.250 -20.609 -1.193 1.00 0.00 H +ATOM 152 HG1 THR 12 -31.353 -20.402 -0.830 1.00 0.00 H +ATOM 153 HG21 THR 12 -32.090 -22.050 -3.315 1.00 0.00 H +ATOM 154 HG22 THR 12 -32.957 -20.792 -4.205 1.00 0.00 H +ATOM 155 HG23 THR 12 -33.890 -21.769 -3.159 1.00 0.00 H +ATOM 156 N THR 13 -35.394 -18.580 -1.860 1.00 0.00 N +ATOM 157 CA THR 13 -36.897 -18.546 -2.058 1.00 0.00 C +ATOM 158 C THR 13 -37.441 -17.110 -2.200 1.00 0.00 C +ATOM 159 O THR 13 -38.464 -16.910 -2.834 1.00 0.00 O +ATOM 160 CB THR 13 -37.619 -19.311 -0.885 1.00 0.00 C +ATOM 161 CG2 THR 13 -37.242 -20.765 -0.844 1.00 0.00 C +ATOM 162 OG1 THR 13 -37.285 -18.761 0.379 1.00 0.00 O +ATOM 163 H THR 13 -35.098 -18.459 -0.899 1.00 0.00 H +ATOM 164 HA THR 13 -37.078 -19.079 -2.991 1.00 0.00 H +ATOM 165 HB THR 13 -38.702 -19.303 -1.005 1.00 0.00 H +ATOM 166 HG1 THR 13 -36.372 -18.716 0.673 1.00 0.00 H +ATOM 167 HG21 THR 13 -37.704 -21.185 -1.737 1.00 0.00 H +ATOM 168 HG22 THR 13 -37.752 -21.216 0.007 1.00 0.00 H +ATOM 169 HG23 THR 13 -36.190 -21.038 -0.759 1.00 0.00 H +ATOM 170 N ARG 14 -36.756 -16.091 -1.727 1.00 0.00 N +ATOM 171 CA ARG 14 -37.128 -14.688 -2.084 1.00 0.00 C +ATOM 172 C ARG 14 -36.968 -14.297 -3.561 1.00 0.00 C +ATOM 173 O ARG 14 -37.746 -13.539 -4.168 1.00 0.00 O +ATOM 174 CB ARG 14 -36.284 -13.676 -1.173 1.00 0.00 C +ATOM 175 CG ARG 14 -36.803 -13.492 0.264 1.00 0.00 C +ATOM 176 CD ARG 14 -37.868 -12.449 0.385 1.00 0.00 C +ATOM 177 NE ARG 14 -39.148 -13.153 0.503 1.00 0.00 N +ATOM 178 CZ ARG 14 -40.203 -12.894 -0.156 1.00 0.00 C +ATOM 179 NH1 ARG 14 -40.428 -11.930 -1.064 1.00 0.00 N1+ +ATOM 180 NH2 ARG 14 -41.178 -13.638 0.189 1.00 0.00 N +ATOM 181 H ARG 14 -35.977 -16.151 -1.082 1.00 0.00 H +ATOM 182 HA ARG 14 -38.162 -14.438 -1.848 1.00 0.00 H +ATOM 183 HB2 ARG 14 -35.288 -14.112 -1.097 1.00 0.00 H +ATOM 184 HB3 ARG 14 -36.228 -12.737 -1.724 1.00 0.00 H +ATOM 185 HG2 ARG 14 -37.056 -14.420 0.776 1.00 0.00 H +ATOM 186 HG3 ARG 14 -35.935 -13.148 0.826 1.00 0.00 H +ATOM 187 HD2 ARG 14 -37.671 -11.757 1.204 1.00 0.00 H +ATOM 188 HD3 ARG 14 -37.887 -11.833 -0.514 1.00 0.00 H +ATOM 189 HE ARG 14 -39.183 -13.998 1.055 1.00 0.00 H +ATOM 190 HH11 ARG 14 -39.725 -11.223 -1.224 1.00 0.00 H +ATOM 191 HH12 ARG 14 -41.332 -11.984 -1.511 1.00 0.00 H +ATOM 192 HH21 ARG 14 -41.007 -14.170 1.031 1.00 0.00 H +ATOM 193 HH22 ARG 14 -42.134 -13.557 -0.128 1.00 0.00 H +ATOM 194 N ILE 15 -35.946 -14.861 -4.068 1.00 0.00 N +ATOM 195 CA ILE 15 -35.574 -14.691 -5.494 1.00 0.00 C +ATOM 196 C ILE 15 -36.684 -15.287 -6.374 1.00 0.00 C +ATOM 197 O ILE 15 -37.137 -16.414 -6.131 1.00 0.00 O +ATOM 198 CB ILE 15 -34.156 -15.247 -5.702 1.00 0.00 C +ATOM 199 CG1 ILE 15 -33.127 -14.316 -5.042 1.00 0.00 C +ATOM 200 CG2 ILE 15 -33.872 -15.491 -7.165 1.00 0.00 C +ATOM 201 CD1 ILE 15 -31.765 -14.956 -4.855 1.00 0.00 C +ATOM 202 H ILE 15 -35.381 -15.427 -3.445 1.00 0.00 H +ATOM 203 HA ILE 15 -35.550 -13.601 -5.496 1.00 0.00 H +ATOM 204 HB ILE 15 -34.126 -16.194 -5.163 1.00 0.00 H +ATOM 205 HG12 ILE 15 -32.936 -13.414 -5.623 1.00 0.00 H +ATOM 206 HG13 ILE 15 -33.508 -13.971 -4.081 1.00 0.00 H +ATOM 207 HG21 ILE 15 -32.853 -15.828 -7.356 1.00 0.00 H +ATOM 208 HG22 ILE 15 -33.956 -14.540 -7.691 1.00 0.00 H +ATOM 209 HG23 ILE 15 -34.598 -16.187 -7.586 1.00 0.00 H +ATOM 210 HD11 ILE 15 -31.874 -15.776 -4.146 1.00 0.00 H +ATOM 211 HD12 ILE 15 -31.014 -14.220 -4.567 1.00 0.00 H +ATOM 212 HD13 ILE 15 -31.456 -15.421 -5.792 1.00 0.00 H +ATOM 213 N PRO 16 -37.165 -14.581 -7.456 1.00 0.00 N +ATOM 214 CA PRO 16 -38.396 -15.067 -8.145 1.00 0.00 C +ATOM 215 C PRO 16 -38.227 -16.273 -9.001 1.00 0.00 C +ATOM 216 O PRO 16 -37.104 -16.433 -9.486 1.00 0.00 O +ATOM 217 CB PRO 16 -38.907 -13.892 -8.989 1.00 0.00 C +ATOM 218 CG PRO 16 -38.234 -12.703 -8.474 1.00 0.00 C +ATOM 219 CD PRO 16 -36.970 -13.194 -7.818 1.00 0.00 C +ATOM 220 HA PRO 16 -39.189 -15.255 -7.421 1.00 0.00 H +ATOM 221 HB2 PRO 16 -38.542 -13.912 -10.016 1.00 0.00 H +ATOM 222 HB3 PRO 16 -39.995 -13.831 -9.030 1.00 0.00 H +ATOM 223 HG2 PRO 16 -38.049 -11.894 -9.181 1.00 0.00 H +ATOM 224 HG3 PRO 16 -38.933 -12.375 -7.705 1.00 0.00 H +ATOM 225 HD2 PRO 16 -36.240 -13.373 -8.617 1.00 0.00 H +ATOM 226 HD3 PRO 16 -36.567 -12.586 -6.999 1.00 0.00 H +ATOM 227 N SER 17 -39.244 -17.150 -9.301 1.00 0.00 N +ATOM 228 CA SER 17 -39.144 -18.069 -10.479 1.00 0.00 C +ATOM 229 C SER 17 -38.772 -17.401 -11.767 1.00 0.00 C +ATOM 230 O SER 17 -37.865 -17.857 -12.539 1.00 0.00 O +ATOM 231 CB SER 17 -40.534 -18.749 -10.782 1.00 0.00 C +ATOM 232 OG SER 17 -41.091 -19.292 -9.595 1.00 0.00 O +ATOM 233 H SER 17 -40.073 -17.014 -8.735 1.00 0.00 H +ATOM 234 HA SER 17 -38.385 -18.842 -10.355 1.00 0.00 H +ATOM 235 HB2 SER 17 -41.278 -18.029 -11.123 1.00 0.00 H +ATOM 236 HB3 SER 17 -40.443 -19.572 -11.491 1.00 0.00 H +ATOM 237 HG SER 17 -40.672 -20.156 -9.580 1.00 0.00 H +ATOM 238 N ASN 18 -39.417 -16.267 -12.051 1.00 0.00 N +ATOM 239 CA ASN 18 -39.371 -15.674 -13.368 1.00 0.00 C +ATOM 240 C ASN 18 -38.064 -14.810 -13.675 1.00 0.00 C +ATOM 241 O ASN 18 -37.961 -14.009 -14.588 1.00 0.00 O +ATOM 242 CB ASN 18 -40.739 -14.959 -13.646 1.00 0.00 C +ATOM 243 CG ASN 18 -40.917 -13.773 -12.665 1.00 0.00 C +ATOM 244 ND2 ASN 18 -42.102 -13.335 -12.498 1.00 0.00 N +ATOM 245 OD1 ASN 18 -40.012 -13.130 -12.170 1.00 0.00 O +ATOM 246 H ASN 18 -40.193 -16.088 -11.425 1.00 0.00 H +ATOM 247 HA ASN 18 -39.354 -16.477 -14.105 1.00 0.00 H +ATOM 248 HB2 ASN 18 -40.801 -14.597 -14.672 1.00 0.00 H +ATOM 249 HB3 ASN 18 -41.422 -15.784 -13.442 1.00 0.00 H +ATOM 250 HD21 ASN 18 -42.793 -13.911 -12.963 1.00 0.00 H +ATOM 251 HD22 ASN 18 -42.259 -12.667 -11.752 1.00 0.00 H +ATOM 252 N SER 19 -37.069 -15.011 -12.794 1.00 0.00 N +ATOM 253 CA SER 19 -35.731 -14.396 -12.800 1.00 0.00 C +ATOM 254 C SER 19 -34.927 -14.898 -14.017 1.00 0.00 C +ATOM 255 O SER 19 -34.970 -16.034 -14.455 1.00 0.00 O +ATOM 256 CB SER 19 -35.024 -14.739 -11.461 1.00 0.00 C +ATOM 257 OG SER 19 -33.755 -14.186 -11.696 1.00 0.00 O +ATOM 258 H SER 19 -37.186 -15.795 -12.163 1.00 0.00 H +ATOM 259 HA SER 19 -35.933 -13.328 -12.882 1.00 0.00 H +ATOM 260 HB2 SER 19 -35.570 -14.132 -10.739 1.00 0.00 H +ATOM 261 HB3 SER 19 -35.133 -15.815 -11.320 1.00 0.00 H +ATOM 262 HG SER 19 -33.245 -14.966 -11.465 1.00 0.00 H +ATOM 263 N THR 20 -34.119 -13.976 -14.579 1.00 0.00 N +ATOM 264 CA THR 20 -33.136 -14.359 -15.663 1.00 0.00 C +ATOM 265 C THR 20 -32.047 -15.257 -15.124 1.00 0.00 C +ATOM 266 O THR 20 -31.684 -16.259 -15.707 1.00 0.00 O +ATOM 267 CB THR 20 -32.652 -13.110 -16.373 1.00 0.00 C +ATOM 268 CG2 THR 20 -31.525 -13.437 -17.418 1.00 0.00 C +ATOM 269 OG1 THR 20 -33.636 -12.463 -17.129 1.00 0.00 O +ATOM 270 H THR 20 -34.141 -13.019 -14.248 1.00 0.00 H +ATOM 271 HA THR 20 -33.625 -14.952 -16.437 1.00 0.00 H +ATOM 272 HB THR 20 -32.190 -12.528 -15.576 1.00 0.00 H +ATOM 273 HG1 THR 20 -33.104 -11.815 -17.597 1.00 0.00 H +ATOM 274 HG21 THR 20 -30.973 -12.524 -17.642 1.00 0.00 H +ATOM 275 HG22 THR 20 -31.876 -13.955 -18.310 1.00 0.00 H +ATOM 276 HG23 THR 20 -30.769 -14.038 -16.911 1.00 0.00 H +ATOM 277 N PHE 21 -31.521 -14.884 -13.948 1.00 0.00 N +ATOM 278 CA PHE 21 -30.454 -15.623 -13.234 1.00 0.00 C +ATOM 279 C PHE 21 -30.968 -16.454 -12.088 1.00 0.00 C +ATOM 280 O PHE 21 -31.881 -16.062 -11.370 1.00 0.00 O +ATOM 281 CB PHE 21 -29.423 -14.576 -12.719 1.00 0.00 C +ATOM 282 CG PHE 21 -28.917 -13.619 -13.832 1.00 0.00 C +ATOM 283 CD1 PHE 21 -29.442 -12.319 -13.919 1.00 0.00 C +ATOM 284 CD2 PHE 21 -28.028 -14.010 -14.844 1.00 0.00 C +ATOM 285 CE1 PHE 21 -29.281 -11.486 -15.079 1.00 0.00 C +ATOM 286 CE2 PHE 21 -27.848 -13.220 -15.954 1.00 0.00 C +ATOM 287 CZ PHE 21 -28.503 -11.952 -16.098 1.00 0.00 C +ATOM 288 H PHE 21 -31.995 -14.205 -13.365 1.00 0.00 H +ATOM 289 HA PHE 21 -29.915 -16.246 -13.948 1.00 0.00 H +ATOM 290 HB2 PHE 21 -29.996 -13.933 -12.051 1.00 0.00 H +ATOM 291 HB3 PHE 21 -28.591 -15.023 -12.175 1.00 0.00 H +ATOM 292 HD1 PHE 21 -29.944 -11.839 -13.093 1.00 0.00 H +ATOM 293 HD2 PHE 21 -27.610 -15.006 -14.811 1.00 0.00 H +ATOM 294 HE1 PHE 21 -29.698 -10.492 -15.148 1.00 0.00 H +ATOM 295 HE2 PHE 21 -27.164 -13.563 -16.716 1.00 0.00 H +ATOM 296 HZ PHE 21 -28.403 -11.318 -16.966 1.00 0.00 H +ATOM 297 N THR 22 -30.385 -17.657 -11.915 1.00 0.00 N +ATOM 298 CA THR 22 -30.712 -18.674 -10.878 1.00 0.00 C +ATOM 299 C THR 22 -30.143 -18.403 -9.532 1.00 0.00 C +ATOM 300 O THR 22 -28.950 -17.980 -9.539 1.00 0.00 O +ATOM 301 CB THR 22 -30.305 -20.072 -11.443 1.00 0.00 C +ATOM 302 CG2 THR 22 -28.894 -20.179 -11.971 1.00 0.00 C +ATOM 303 OG1 THR 22 -30.422 -21.054 -10.513 1.00 0.00 O +ATOM 304 H THR 22 -29.593 -17.811 -12.528 1.00 0.00 H +ATOM 305 HA THR 22 -31.788 -18.829 -10.803 1.00 0.00 H +ATOM 306 HB THR 22 -30.977 -20.307 -12.269 1.00 0.00 H +ATOM 307 HG1 THR 22 -30.289 -21.897 -10.953 1.00 0.00 H +ATOM 308 HG21 THR 22 -28.429 -21.133 -11.722 1.00 0.00 H +ATOM 309 HG22 THR 22 -28.296 -19.361 -11.567 1.00 0.00 H +ATOM 310 HG23 THR 22 -28.904 -20.008 -13.047 1.00 0.00 H +ATOM 311 N PRO 23 -30.742 -18.787 -8.378 1.00 0.00 N +ATOM 312 CA PRO 23 -30.104 -18.840 -7.032 1.00 0.00 C +ATOM 313 C PRO 23 -28.765 -19.459 -7.060 1.00 0.00 C +ATOM 314 O PRO 23 -27.901 -18.973 -6.373 1.00 0.00 O +ATOM 315 CB PRO 23 -31.067 -19.632 -6.134 1.00 0.00 C +ATOM 316 CG PRO 23 -32.370 -19.130 -6.681 1.00 0.00 C +ATOM 317 CD PRO 23 -32.153 -19.242 -8.182 1.00 0.00 C +ATOM 318 HA PRO 23 -30.061 -17.827 -6.632 1.00 0.00 H +ATOM 319 HB2 PRO 23 -30.969 -20.678 -6.425 1.00 0.00 H +ATOM 320 HB3 PRO 23 -30.915 -19.536 -5.059 1.00 0.00 H +ATOM 321 HG2 PRO 23 -33.198 -19.724 -6.296 1.00 0.00 H +ATOM 322 HG3 PRO 23 -32.660 -18.090 -6.534 1.00 0.00 H +ATOM 323 HD2 PRO 23 -32.281 -20.302 -8.433 1.00 0.00 H +ATOM 324 HD3 PRO 23 -32.880 -18.492 -8.518 1.00 0.00 H +ATOM 325 N GLN 24 -28.563 -20.599 -7.767 1.00 0.00 N +ATOM 326 CA GLN 24 -27.266 -21.351 -7.855 1.00 0.00 C +ATOM 327 C GLN 24 -26.251 -20.756 -8.788 1.00 0.00 C +ATOM 328 O GLN 24 -25.416 -21.481 -9.294 1.00 0.00 O +ATOM 329 CB GLN 24 -27.677 -22.815 -8.189 1.00 0.00 C +ATOM 330 CG GLN 24 -26.538 -23.846 -8.132 1.00 0.00 C +ATOM 331 CD GLN 24 -25.920 -24.033 -6.758 1.00 0.00 C +ATOM 332 NE2 GLN 24 -24.716 -24.610 -6.783 1.00 0.00 N +ATOM 333 OE1 GLN 24 -26.345 -23.530 -5.737 1.00 0.00 O +ATOM 334 H GLN 24 -29.343 -20.938 -8.318 1.00 0.00 H +ATOM 335 HA GLN 24 -26.853 -21.290 -6.848 1.00 0.00 H +ATOM 336 HB2 GLN 24 -28.426 -23.158 -7.475 1.00 0.00 H +ATOM 337 HB3 GLN 24 -28.189 -22.808 -9.151 1.00 0.00 H +ATOM 338 HG2 GLN 24 -27.012 -24.797 -8.374 1.00 0.00 H +ATOM 339 HG3 GLN 24 -25.751 -23.727 -8.877 1.00 0.00 H +ATOM 340 HE21 GLN 24 -24.418 -24.878 -5.853 1.00 0.00 H +ATOM 341 HE22 GLN 24 -24.255 -24.903 -7.636 1.00 0.00 H +ATOM 342 N SER 25 -26.380 -19.434 -9.078 1.00 0.00 N +ATOM 343 CA SER 25 -25.436 -18.529 -9.728 1.00 0.00 C +ATOM 344 C SER 25 -25.389 -17.092 -9.103 1.00 0.00 C +ATOM 345 O SER 25 -24.304 -16.461 -8.956 1.00 0.00 O +ATOM 346 CB SER 25 -25.706 -18.410 -11.264 1.00 0.00 C +ATOM 347 OG SER 25 -24.617 -17.880 -11.956 1.00 0.00 O +ATOM 348 H SER 25 -27.215 -18.995 -8.710 1.00 0.00 H +ATOM 349 HA SER 25 -24.436 -18.946 -9.603 1.00 0.00 H +ATOM 350 HB2 SER 25 -25.846 -19.385 -11.730 1.00 0.00 H +ATOM 351 HB3 SER 25 -26.576 -17.809 -11.529 1.00 0.00 H +ATOM 352 HG SER 25 -23.972 -18.586 -12.041 1.00 0.00 H +ATOM 353 N ILE 26 -26.539 -16.551 -8.651 1.00 0.00 N +ATOM 354 CA ILE 26 -26.621 -15.416 -7.766 1.00 0.00 C +ATOM 355 C ILE 26 -25.909 -15.655 -6.416 1.00 0.00 C +ATOM 356 O ILE 26 -25.238 -14.732 -5.980 1.00 0.00 O +ATOM 357 CB ILE 26 -28.045 -14.982 -7.548 1.00 0.00 C +ATOM 358 CG1 ILE 26 -28.771 -14.494 -8.854 1.00 0.00 C +ATOM 359 CG2 ILE 26 -28.126 -13.923 -6.439 1.00 0.00 C +ATOM 360 CD1 ILE 26 -30.229 -14.491 -8.623 1.00 0.00 C +ATOM 361 H ILE 26 -27.408 -17.001 -8.914 1.00 0.00 H +ATOM 362 HA ILE 26 -26.033 -14.667 -8.297 1.00 0.00 H +ATOM 363 HB ILE 26 -28.542 -15.871 -7.159 1.00 0.00 H +ATOM 364 HG12 ILE 26 -28.375 -13.507 -9.091 1.00 0.00 H +ATOM 365 HG13 ILE 26 -28.522 -15.169 -9.673 1.00 0.00 H +ATOM 366 HG21 ILE 26 -27.723 -14.228 -5.473 1.00 0.00 H +ATOM 367 HG22 ILE 26 -29.172 -13.695 -6.232 1.00 0.00 H +ATOM 368 HG23 ILE 26 -27.630 -12.989 -6.703 1.00 0.00 H +ATOM 369 HD11 ILE 26 -30.528 -15.506 -8.361 1.00 0.00 H +ATOM 370 HD12 ILE 26 -30.782 -14.155 -9.500 1.00 0.00 H +ATOM 371 HD13 ILE 26 -30.461 -13.673 -7.941 1.00 0.00 H +ATOM 372 N ILE 27 -26.023 -16.815 -5.868 1.00 0.00 N +ATOM 373 CA ILE 27 -25.229 -17.241 -4.641 1.00 0.00 C +ATOM 374 C ILE 27 -24.136 -18.292 -5.081 1.00 0.00 C +ATOM 375 O ILE 27 -24.394 -19.059 -5.954 1.00 0.00 O +ATOM 376 CB ILE 27 -26.158 -17.770 -3.572 1.00 0.00 C +ATOM 377 CG1 ILE 27 -27.454 -16.965 -3.312 1.00 0.00 C +ATOM 378 CG2 ILE 27 -25.470 -17.968 -2.193 1.00 0.00 C +ATOM 379 CD1 ILE 27 -28.601 -17.698 -2.523 1.00 0.00 C +ATOM 380 H ILE 27 -26.543 -17.470 -6.440 1.00 0.00 H +ATOM 381 HA ILE 27 -24.783 -16.312 -4.287 1.00 0.00 H +ATOM 382 HB ILE 27 -26.496 -18.754 -3.896 1.00 0.00 H +ATOM 383 HG12 ILE 27 -27.113 -16.033 -2.863 1.00 0.00 H +ATOM 384 HG13 ILE 27 -27.939 -16.651 -4.237 1.00 0.00 H +ATOM 385 HG21 ILE 27 -25.305 -17.045 -1.638 1.00 0.00 H +ATOM 386 HG22 ILE 27 -24.462 -18.362 -2.325 1.00 0.00 H +ATOM 387 HG23 ILE 27 -26.191 -18.551 -1.620 1.00 0.00 H +ATOM 388 HD11 ILE 27 -28.722 -18.750 -2.783 1.00 0.00 H +ATOM 389 HD12 ILE 27 -29.491 -17.134 -2.803 1.00 0.00 H +ATOM 390 HD13 ILE 27 -28.479 -17.679 -1.440 1.00 0.00 H +ATOM 391 N TYR 28 -23.034 -18.225 -4.387 1.00 0.00 N +ATOM 392 CA TYR 28 -21.904 -19.166 -4.425 1.00 0.00 C +ATOM 393 C TYR 28 -21.391 -19.436 -2.946 1.00 0.00 C +ATOM 394 O TYR 28 -21.538 -18.522 -2.146 1.00 0.00 O +ATOM 395 CB TYR 28 -20.918 -18.590 -5.451 1.00 0.00 C +ATOM 396 CG TYR 28 -19.560 -19.219 -5.677 1.00 0.00 C +ATOM 397 CD1 TYR 28 -19.520 -20.479 -6.305 1.00 0.00 C +ATOM 398 CD2 TYR 28 -18.345 -18.598 -5.282 1.00 0.00 C +ATOM 399 CE1 TYR 28 -18.266 -21.095 -6.581 1.00 0.00 C +ATOM 400 CE2 TYR 28 -17.129 -19.227 -5.488 1.00 0.00 C +ATOM 401 CZ TYR 28 -17.105 -20.483 -6.179 1.00 0.00 C +ATOM 402 OH TYR 28 -15.946 -21.012 -6.533 1.00 0.00 O +ATOM 403 H TYR 28 -22.918 -17.522 -3.667 1.00 0.00 H +ATOM 404 HA TYR 28 -22.199 -20.142 -4.811 1.00 0.00 H +ATOM 405 HB2 TYR 28 -21.316 -18.481 -6.461 1.00 0.00 H +ATOM 406 HB3 TYR 28 -20.764 -17.546 -5.181 1.00 0.00 H +ATOM 407 HD1 TYR 28 -20.385 -20.964 -6.732 1.00 0.00 H +ATOM 408 HD2 TYR 28 -18.260 -17.563 -4.985 1.00 0.00 H +ATOM 409 HE1 TYR 28 -18.374 -21.987 -7.180 1.00 0.00 H +ATOM 410 HE2 TYR 28 -16.196 -18.736 -5.255 1.00 0.00 H +ATOM 411 HH TYR 28 -15.940 -21.959 -6.379 1.00 0.00 H +ATOM 412 N THR 29 -21.059 -20.638 -2.651 1.00 0.00 N +ATOM 413 CA THR 29 -20.899 -21.206 -1.231 1.00 0.00 C +ATOM 414 C THR 29 -19.676 -22.179 -1.187 1.00 0.00 C +ATOM 415 O THR 29 -19.339 -22.648 -2.305 1.00 0.00 O +ATOM 416 CB THR 29 -22.200 -22.020 -0.904 1.00 0.00 C +ATOM 417 CG2 THR 29 -23.511 -21.114 -0.634 1.00 0.00 C +ATOM 418 OG1 THR 29 -22.502 -22.798 -2.052 1.00 0.00 O +ATOM 419 H THR 29 -20.812 -21.295 -3.381 1.00 0.00 H +ATOM 420 HA THR 29 -20.872 -20.373 -0.528 1.00 0.00 H +ATOM 421 HB THR 29 -21.953 -22.636 -0.040 1.00 0.00 H +ATOM 422 HG1 THR 29 -22.120 -23.660 -1.874 1.00 0.00 H +ATOM 423 HG21 THR 29 -24.349 -21.607 -0.141 1.00 0.00 H +ATOM 424 HG22 THR 29 -23.909 -20.864 -1.617 1.00 0.00 H +ATOM 425 HG23 THR 29 -23.290 -20.146 -0.184 1.00 0.00 H +ATOM 426 N PRO 30 -19.082 -22.567 0.001 1.00 0.00 N +ATOM 427 CA PRO 30 -17.819 -23.337 0.155 1.00 0.00 C +ATOM 428 C PRO 30 -17.852 -24.865 -0.178 1.00 0.00 C +ATOM 429 O PRO 30 -16.820 -25.492 -0.301 1.00 0.00 O +ATOM 430 CB PRO 30 -17.453 -23.157 1.671 1.00 0.00 C +ATOM 431 CG PRO 30 -18.746 -22.856 2.401 1.00 0.00 C +ATOM 432 CD PRO 30 -19.518 -22.071 1.324 1.00 0.00 C +ATOM 433 HA PRO 30 -17.014 -22.913 -0.445 1.00 0.00 H +ATOM 434 HB2 PRO 30 -17.026 -24.044 2.139 1.00 0.00 H +ATOM 435 HB3 PRO 30 -16.794 -22.289 1.689 1.00 0.00 H +ATOM 436 HG2 PRO 30 -19.272 -23.790 2.598 1.00 0.00 H +ATOM 437 HG3 PRO 30 -18.462 -22.308 3.299 1.00 0.00 H +ATOM 438 HD2 PRO 30 -20.598 -22.200 1.465 1.00 0.00 H +ATOM 439 HD3 PRO 30 -19.366 -20.991 1.441 1.00 0.00 H +ATOM 440 N ASP 31 -19.007 -25.436 -0.379 1.00 0.00 N +ATOM 441 CA ASP 31 -19.183 -26.829 -0.774 1.00 0.00 C +ATOM 442 C ASP 31 -19.003 -27.021 -2.298 1.00 0.00 C +ATOM 443 O ASP 31 -18.851 -28.143 -2.689 1.00 0.00 O +ATOM 444 CB ASP 31 -20.708 -27.257 -0.427 1.00 0.00 C +ATOM 445 CG ASP 31 -21.768 -26.233 -0.775 1.00 0.00 C +ATOM 446 OD1 ASP 31 -22.895 -26.440 -0.282 1.00 0.00 O +ATOM 447 OD2 ASP 31 -21.562 -25.230 -1.543 1.00 0.00 O1- +ATOM 448 H ASP 31 -19.847 -24.899 -0.201 1.00 0.00 H +ATOM 449 HA ASP 31 -18.489 -27.488 -0.254 1.00 0.00 H +ATOM 450 HB2 ASP 31 -20.994 -28.178 -0.935 1.00 0.00 H +ATOM 451 HB3 ASP 31 -20.777 -27.457 0.642 1.00 0.00 H +ATOM 452 N ASN 32 -19.006 -25.946 -3.096 1.00 0.00 N +ATOM 453 CA ASN 32 -18.610 -25.983 -4.458 1.00 0.00 C +ATOM 454 C ASN 32 -17.082 -26.243 -4.576 1.00 0.00 C +ATOM 455 O ASN 32 -16.219 -25.542 -3.932 1.00 0.00 O +ATOM 456 CB ASN 32 -18.824 -24.621 -5.175 1.00 0.00 C +ATOM 457 CG ASN 32 -20.314 -24.280 -5.289 1.00 0.00 C +ATOM 458 ND2 ASN 32 -20.767 -23.294 -4.537 1.00 0.00 N +ATOM 459 OD1 ASN 32 -20.963 -24.807 -6.128 1.00 0.00 O +ATOM 460 H ASN 32 -19.249 -25.007 -2.805 1.00 0.00 H +ATOM 461 HA ASN 32 -19.144 -26.798 -4.946 1.00 0.00 H +ATOM 462 HB2 ASN 32 -18.292 -23.781 -4.728 1.00 0.00 H +ATOM 463 HB3 ASN 32 -18.444 -24.593 -6.196 1.00 0.00 H +ATOM 464 HD21 ASN 32 -20.221 -23.019 -3.729 1.00 0.00 H +ATOM 465 HD22 ASN 32 -21.763 -23.111 -4.517 1.00 0.00 H +ATOM 466 N PRO 33 -16.670 -27.222 -5.403 1.00 0.00 N +ATOM 467 CA PRO 33 -15.244 -27.572 -5.446 1.00 0.00 C +ATOM 468 C PRO 33 -14.163 -26.492 -5.620 1.00 0.00 C +ATOM 469 O PRO 33 -13.115 -26.703 -5.000 1.00 0.00 O +ATOM 470 CB PRO 33 -15.104 -28.461 -6.675 1.00 0.00 C +ATOM 471 CG PRO 33 -16.365 -29.277 -6.698 1.00 0.00 C +ATOM 472 CD PRO 33 -17.463 -28.278 -6.118 1.00 0.00 C +ATOM 473 HA PRO 33 -14.989 -28.140 -4.551 1.00 0.00 H +ATOM 474 HB2 PRO 33 -15.114 -27.926 -7.625 1.00 0.00 H +ATOM 475 HB3 PRO 33 -14.134 -28.948 -6.776 1.00 0.00 H +ATOM 476 HG2 PRO 33 -16.616 -29.639 -7.695 1.00 0.00 H +ATOM 477 HG3 PRO 33 -16.266 -30.197 -6.121 1.00 0.00 H +ATOM 478 HD2 PRO 33 -18.080 -27.853 -6.920 1.00 0.00 H +ATOM 479 HD3 PRO 33 -18.129 -28.814 -5.430 1.00 0.00 H +ATOM 480 N SER 34 -14.319 -25.369 -6.346 1.00 0.00 N +ATOM 481 CA SER 34 -13.438 -24.210 -6.554 1.00 0.00 C +ATOM 482 C SER 34 -13.426 -23.153 -5.438 1.00 0.00 C +ATOM 483 O SER 34 -12.535 -22.332 -5.506 1.00 0.00 O +ATOM 484 CB SER 34 -13.981 -23.660 -7.859 1.00 0.00 C +ATOM 485 OG SER 34 -15.375 -23.450 -7.904 1.00 0.00 O +ATOM 486 H SER 34 -15.208 -25.223 -6.810 1.00 0.00 H +ATOM 487 HA SER 34 -12.394 -24.397 -6.803 1.00 0.00 H +ATOM 488 HB2 SER 34 -13.517 -22.708 -8.117 1.00 0.00 H +ATOM 489 HB3 SER 34 -13.777 -24.356 -8.673 1.00 0.00 H +ATOM 490 HG SER 34 -15.867 -24.251 -8.097 1.00 0.00 H +ATOM 491 N TYR 35 -14.425 -23.100 -4.487 1.00 0.00 N +ATOM 492 CA TYR 35 -14.439 -21.927 -3.634 1.00 0.00 C +ATOM 493 C TYR 35 -13.119 -21.625 -2.859 1.00 0.00 C +ATOM 494 O TYR 35 -12.758 -20.425 -2.796 1.00 0.00 O +ATOM 495 CB TYR 35 -15.528 -22.125 -2.557 1.00 0.00 C +ATOM 496 CG TYR 35 -16.008 -20.898 -1.749 1.00 0.00 C +ATOM 497 CD1 TYR 35 -15.343 -20.628 -0.537 1.00 0.00 C +ATOM 498 CD2 TYR 35 -17.026 -20.134 -2.161 1.00 0.00 C +ATOM 499 CE1 TYR 35 -15.940 -19.741 0.406 1.00 0.00 C +ATOM 500 CE2 TYR 35 -17.507 -19.123 -1.319 1.00 0.00 C +ATOM 501 CZ TYR 35 -17.050 -19.005 0.007 1.00 0.00 C +ATOM 502 OH TYR 35 -17.560 -18.064 0.840 1.00 0.00 O +ATOM 503 H TYR 35 -15.175 -23.770 -4.367 1.00 0.00 H +ATOM 504 HA TYR 35 -14.907 -21.110 -4.184 1.00 0.00 H +ATOM 505 HB2 TYR 35 -16.452 -22.429 -3.049 1.00 0.00 H +ATOM 506 HB3 TYR 35 -15.288 -22.918 -1.849 1.00 0.00 H +ATOM 507 HD1 TYR 35 -14.478 -21.172 -0.188 1.00 0.00 H +ATOM 508 HD2 TYR 35 -17.365 -20.260 -3.178 1.00 0.00 H +ATOM 509 HE1 TYR 35 -15.504 -19.592 1.383 1.00 0.00 H +ATOM 510 HE2 TYR 35 -18.365 -18.503 -1.536 1.00 0.00 H +ATOM 511 HH TYR 35 -17.204 -18.235 1.715 1.00 0.00 H +ATOM 512 N SER 36 -12.480 -22.715 -2.379 1.00 0.00 N +ATOM 513 CA SER 36 -11.272 -22.685 -1.639 1.00 0.00 C +ATOM 514 C SER 36 -10.055 -22.180 -2.485 1.00 0.00 C +ATOM 515 O SER 36 -9.159 -21.554 -1.954 1.00 0.00 O +ATOM 516 CB SER 36 -11.002 -24.058 -1.004 1.00 0.00 C +ATOM 517 OG SER 36 -10.404 -24.932 -1.917 1.00 0.00 O +ATOM 518 H SER 36 -12.897 -23.581 -2.700 1.00 0.00 H +ATOM 519 HA SER 36 -11.506 -22.038 -0.793 1.00 0.00 H +ATOM 520 HB2 SER 36 -10.396 -23.979 -0.101 1.00 0.00 H +ATOM 521 HB3 SER 36 -11.958 -24.450 -0.655 1.00 0.00 H +ATOM 522 HG SER 36 -9.740 -25.424 -1.429 1.00 0.00 H +ATOM 523 N THR 37 -10.076 -22.349 -3.832 1.00 0.00 N +ATOM 524 CA THR 37 -9.149 -21.720 -4.834 1.00 0.00 C +ATOM 525 C THR 37 -9.448 -20.224 -4.842 1.00 0.00 C +ATOM 526 O THR 37 -8.529 -19.448 -4.595 1.00 0.00 O +ATOM 527 CB THR 37 -9.139 -22.352 -6.258 1.00 0.00 C +ATOM 528 CG2 THR 37 -7.948 -21.833 -7.026 1.00 0.00 C +ATOM 529 OG1 THR 37 -8.980 -23.666 -6.172 1.00 0.00 O +ATOM 530 H THR 37 -10.770 -23.008 -4.164 1.00 0.00 H +ATOM 531 HA THR 37 -8.114 -21.761 -4.493 1.00 0.00 H +ATOM 532 HB THR 37 -9.983 -22.209 -6.933 1.00 0.00 H +ATOM 533 HG1 THR 37 -9.892 -23.933 -6.033 1.00 0.00 H +ATOM 534 HG21 THR 37 -7.884 -20.761 -6.843 1.00 0.00 H +ATOM 535 HG22 THR 37 -8.030 -22.165 -8.061 1.00 0.00 H +ATOM 536 HG23 THR 37 -7.041 -22.226 -6.565 1.00 0.00 H +ATOM 537 N ILE 38 -10.717 -19.781 -5.077 1.00 0.00 N +ATOM 538 CA ILE 38 -11.145 -18.368 -5.174 1.00 0.00 C +ATOM 539 C ILE 38 -10.850 -17.474 -3.948 1.00 0.00 C +ATOM 540 O ILE 38 -10.287 -16.403 -4.075 1.00 0.00 O +ATOM 541 CB ILE 38 -12.615 -18.197 -5.730 1.00 0.00 C +ATOM 542 CG1 ILE 38 -12.691 -19.014 -7.087 1.00 0.00 C +ATOM 543 CG2 ILE 38 -13.122 -16.778 -5.781 1.00 0.00 C +ATOM 544 CD1 ILE 38 -11.866 -18.460 -8.266 1.00 0.00 C +ATOM 545 H ILE 38 -11.424 -20.506 -5.039 1.00 0.00 H +ATOM 546 HA ILE 38 -10.521 -17.925 -5.950 1.00 0.00 H +ATOM 547 HB ILE 38 -13.334 -18.703 -5.086 1.00 0.00 H +ATOM 548 HG12 ILE 38 -12.320 -20.009 -6.839 1.00 0.00 H +ATOM 549 HG13 ILE 38 -13.712 -19.201 -7.421 1.00 0.00 H +ATOM 550 HG21 ILE 38 -14.153 -16.782 -5.427 1.00 0.00 H +ATOM 551 HG22 ILE 38 -13.004 -16.265 -6.735 1.00 0.00 H +ATOM 552 HG23 ILE 38 -12.561 -16.084 -5.155 1.00 0.00 H +ATOM 553 HD11 ILE 38 -10.815 -18.478 -7.977 1.00 0.00 H +ATOM 554 HD12 ILE 38 -12.161 -17.471 -8.617 1.00 0.00 H +ATOM 555 HD13 ILE 38 -11.960 -19.081 -9.157 1.00 0.00 H +ATOM 556 N LEU 39 -10.974 -18.101 -2.715 1.00 0.00 N +ATOM 557 CA LEU 39 -10.576 -17.425 -1.464 1.00 0.00 C +ATOM 558 C LEU 39 -9.017 -17.130 -1.309 1.00 0.00 C +ATOM 559 O LEU 39 -8.599 -16.138 -0.739 1.00 0.00 O +ATOM 560 CB LEU 39 -10.922 -18.311 -0.168 1.00 0.00 C +ATOM 561 CG LEU 39 -12.396 -18.594 0.082 1.00 0.00 C +ATOM 562 CD1 LEU 39 -12.604 -19.441 1.331 1.00 0.00 C +ATOM 563 CD2 LEU 39 -13.212 -17.289 0.369 1.00 0.00 C +ATOM 564 H LEU 39 -11.398 -19.019 -2.650 1.00 0.00 H +ATOM 565 HA LEU 39 -11.107 -16.482 -1.337 1.00 0.00 H +ATOM 566 HB2 LEU 39 -10.309 -19.207 -0.071 1.00 0.00 H +ATOM 567 HB3 LEU 39 -10.585 -17.653 0.634 1.00 0.00 H +ATOM 568 HG LEU 39 -12.856 -19.048 -0.796 1.00 0.00 H +ATOM 569 HD11 LEU 39 -12.416 -20.506 1.200 1.00 0.00 H +ATOM 570 HD12 LEU 39 -13.599 -19.351 1.768 1.00 0.00 H +ATOM 571 HD13 LEU 39 -11.876 -19.082 2.059 1.00 0.00 H +ATOM 572 HD21 LEU 39 -12.662 -16.665 1.074 1.00 0.00 H +ATOM 573 HD22 LEU 39 -13.190 -16.761 -0.584 1.00 0.00 H +ATOM 574 HD23 LEU 39 -14.216 -17.483 0.745 1.00 0.00 H +ATOM 575 N ASP 40 -8.146 -18.040 -1.828 1.00 0.00 N +ATOM 576 CA ASP 40 -6.680 -17.734 -1.885 1.00 0.00 C +ATOM 577 C ASP 40 -6.397 -16.734 -2.974 1.00 0.00 C +ATOM 578 O ASP 40 -5.831 -15.676 -2.617 1.00 0.00 O +ATOM 579 CB ASP 40 -5.889 -19.029 -2.063 1.00 0.00 C +ATOM 580 CG ASP 40 -5.973 -19.954 -0.839 1.00 0.00 C +ATOM 581 OD1 ASP 40 -5.458 -21.095 -0.875 1.00 0.00 O +ATOM 582 OD2 ASP 40 -6.559 -19.604 0.256 1.00 0.00 O1- +ATOM 583 H ASP 40 -8.450 -18.765 -2.466 1.00 0.00 H +ATOM 584 HA ASP 40 -6.384 -17.455 -0.874 1.00 0.00 H +ATOM 585 HB2 ASP 40 -6.233 -19.548 -2.957 1.00 0.00 H +ATOM 586 HB3 ASP 40 -4.867 -18.673 -2.194 1.00 0.00 H +ATOM 587 N SER 41 -6.932 -17.031 -4.182 1.00 0.00 N +ATOM 588 CA SER 41 -6.663 -16.262 -5.390 1.00 0.00 C +ATOM 589 C SER 41 -6.943 -14.732 -5.324 1.00 0.00 C +ATOM 590 O SER 41 -6.366 -13.904 -6.013 1.00 0.00 O +ATOM 591 CB SER 41 -7.529 -16.869 -6.478 1.00 0.00 C +ATOM 592 OG SER 41 -7.254 -16.301 -7.717 1.00 0.00 O +ATOM 593 H SER 41 -7.363 -17.928 -4.368 1.00 0.00 H +ATOM 594 HA SER 41 -5.632 -16.513 -5.639 1.00 0.00 H +ATOM 595 HB2 SER 41 -7.280 -17.917 -6.650 1.00 0.00 H +ATOM 596 HB3 SER 41 -8.598 -16.797 -6.281 1.00 0.00 H +ATOM 597 HG SER 41 -7.785 -16.759 -8.372 1.00 0.00 H +ATOM 598 N THR 42 -7.918 -14.341 -4.497 1.00 0.00 N +ATOM 599 CA THR 42 -8.454 -12.940 -4.382 1.00 0.00 C +ATOM 600 C THR 42 -7.902 -12.250 -3.162 1.00 0.00 C +ATOM 601 O THR 42 -8.040 -11.040 -3.043 1.00 0.00 O +ATOM 602 CB THR 42 -10.014 -12.883 -4.300 1.00 0.00 C +ATOM 603 CG2 THR 42 -10.552 -13.077 -5.695 1.00 0.00 C +ATOM 604 OG1 THR 42 -10.459 -13.995 -3.470 1.00 0.00 O +ATOM 605 H THR 42 -8.359 -15.089 -3.976 1.00 0.00 H +ATOM 606 HA THR 42 -8.182 -12.245 -5.176 1.00 0.00 H +ATOM 607 HB THR 42 -10.212 -11.913 -3.845 1.00 0.00 H +ATOM 608 HG1 THR 42 -10.275 -14.856 -3.853 1.00 0.00 H +ATOM 609 HG21 THR 42 -11.554 -13.486 -5.563 1.00 0.00 H +ATOM 610 HG22 THR 42 -10.011 -13.864 -6.221 1.00 0.00 H +ATOM 611 HG23 THR 42 -10.589 -12.109 -6.195 1.00 0.00 H +ATOM 612 N THR 43 -7.214 -12.935 -2.209 1.00 0.00 N +ATOM 613 CA THR 43 -6.585 -12.279 -1.080 1.00 0.00 C +ATOM 614 C THR 43 -5.402 -11.408 -1.576 1.00 0.00 C +ATOM 615 O THR 43 -4.373 -11.907 -2.065 1.00 0.00 O +ATOM 616 CB THR 43 -6.323 -13.346 -0.071 1.00 0.00 C +ATOM 617 CG2 THR 43 -5.459 -12.814 1.051 1.00 0.00 C +ATOM 618 OG1 THR 43 -7.561 -13.698 0.557 1.00 0.00 O +ATOM 619 H THR 43 -6.934 -13.876 -2.457 1.00 0.00 H +ATOM 620 HA THR 43 -7.273 -11.522 -0.702 1.00 0.00 H +ATOM 621 HB THR 43 -5.809 -14.170 -0.566 1.00 0.00 H +ATOM 622 HG1 THR 43 -8.104 -14.299 0.041 1.00 0.00 H +ATOM 623 HG21 THR 43 -5.682 -11.772 1.281 1.00 0.00 H +ATOM 624 HG22 THR 43 -4.412 -13.011 0.821 1.00 0.00 H +ATOM 625 HG23 THR 43 -5.610 -13.346 1.990 1.00 0.00 H +ATOM 626 N GLN 44 -5.524 -10.097 -1.492 1.00 0.00 N +ATOM 627 CA GLN 44 -4.546 -9.109 -2.015 1.00 0.00 C +ATOM 628 C GLN 44 -3.245 -9.175 -1.193 1.00 0.00 C +ATOM 629 O GLN 44 -2.198 -8.964 -1.791 1.00 0.00 O +ATOM 630 CB GLN 44 -5.078 -7.729 -2.211 1.00 0.00 C +ATOM 631 CG GLN 44 -4.062 -6.659 -2.717 1.00 0.00 C +ATOM 632 CD GLN 44 -3.118 -7.095 -3.838 1.00 0.00 C +ATOM 633 NE2 GLN 44 -3.563 -7.759 -4.837 1.00 0.00 N +ATOM 634 OE1 GLN 44 -1.938 -6.832 -3.852 1.00 0.00 O +ATOM 635 H GLN 44 -6.430 -9.775 -1.172 1.00 0.00 H +ATOM 636 HA GLN 44 -4.124 -9.419 -2.971 1.00 0.00 H +ATOM 637 HB2 GLN 44 -5.987 -7.805 -2.807 1.00 0.00 H +ATOM 638 HB3 GLN 44 -5.407 -7.463 -1.206 1.00 0.00 H +ATOM 639 HG2 GLN 44 -4.441 -5.688 -3.035 1.00 0.00 H +ATOM 640 HG3 GLN 44 -3.415 -6.426 -1.871 1.00 0.00 H +ATOM 641 HE21 GLN 44 -2.989 -7.807 -5.670 1.00 0.00 H +ATOM 642 HE22 GLN 44 -4.563 -7.875 -4.945 1.00 0.00 H +ATOM 643 N ASN 45 -3.264 -9.549 0.102 1.00 0.00 N +ATOM 644 CA ASN 45 -2.026 -9.744 0.910 1.00 0.00 C +ATOM 645 C ASN 45 -1.883 -11.193 1.339 1.00 0.00 C +ATOM 646 O ASN 45 -2.592 -11.605 2.215 1.00 0.00 O +ATOM 647 CB ASN 45 -2.155 -8.711 2.080 1.00 0.00 C +ATOM 648 CG ASN 45 -0.859 -8.664 2.908 1.00 0.00 C +ATOM 649 ND2 ASN 45 -0.717 -7.630 3.718 1.00 0.00 N +ATOM 650 OD1 ASN 45 -0.010 -9.505 2.804 1.00 0.00 O +ATOM 651 H ASN 45 -4.136 -9.758 0.574 1.00 0.00 H +ATOM 652 HA ASN 45 -1.154 -9.400 0.355 1.00 0.00 H +ATOM 653 HB2 ASN 45 -2.554 -7.727 1.832 1.00 0.00 H +ATOM 654 HB3 ASN 45 -2.879 -9.112 2.789 1.00 0.00 H +ATOM 655 HD21 ASN 45 -1.356 -6.846 3.776 1.00 0.00 H +ATOM 656 HD22 ASN 45 0.182 -7.588 4.184 1.00 0.00 H +ATOM 657 N PRO 46 -0.887 -11.960 0.771 1.00 0.00 N +ATOM 658 CA PRO 46 -0.602 -13.340 1.185 1.00 0.00 C +ATOM 659 C PRO 46 -0.404 -13.679 2.642 1.00 0.00 C +ATOM 660 O PRO 46 -0.744 -14.820 2.950 1.00 0.00 O +ATOM 661 CB PRO 46 0.783 -13.655 0.573 1.00 0.00 C +ATOM 662 CG PRO 46 0.602 -12.999 -0.801 1.00 0.00 C +ATOM 663 CD PRO 46 -0.131 -11.697 -0.467 1.00 0.00 C +ATOM 664 HA PRO 46 -1.393 -13.978 0.791 1.00 0.00 H +ATOM 665 HB2 PRO 46 1.574 -13.145 1.124 1.00 0.00 H +ATOM 666 HB3 PRO 46 0.927 -14.735 0.573 1.00 0.00 H +ATOM 667 HG2 PRO 46 1.605 -12.712 -1.117 1.00 0.00 H +ATOM 668 HG3 PRO 46 0.034 -13.534 -1.561 1.00 0.00 H +ATOM 669 HD2 PRO 46 0.602 -10.895 -0.314 1.00 0.00 H +ATOM 670 HD3 PRO 46 -0.693 -11.397 -1.360 1.00 0.00 H +ATOM 671 N ARG 47 -0.026 -12.648 3.426 1.00 0.00 N +ATOM 672 CA ARG 47 -0.031 -12.806 4.836 1.00 0.00 C +ATOM 673 C ARG 47 -1.301 -13.411 5.401 1.00 0.00 C +ATOM 674 O ARG 47 -1.231 -14.147 6.393 1.00 0.00 O +ATOM 675 CB ARG 47 0.126 -11.369 5.393 1.00 0.00 C +ATOM 676 CG ARG 47 0.204 -11.301 6.951 1.00 0.00 C +ATOM 677 CD ARG 47 0.244 -9.843 7.501 1.00 0.00 C +ATOM 678 NE ARG 47 -0.180 -9.739 8.907 1.00 0.00 N +ATOM 679 CZ ARG 47 -0.471 -8.712 9.634 1.00 0.00 C +ATOM 680 NH1 ARG 47 -0.662 -7.539 9.170 1.00 0.00 N1+ +ATOM 681 NH2 ARG 47 -0.752 -8.916 10.914 1.00 0.00 N +ATOM 682 H ARG 47 -0.006 -11.716 3.030 1.00 0.00 H +ATOM 683 HA ARG 47 0.745 -13.495 5.169 1.00 0.00 H +ATOM 684 HB2 ARG 47 1.008 -10.890 4.967 1.00 0.00 H +ATOM 685 HB3 ARG 47 -0.773 -10.824 5.105 1.00 0.00 H +ATOM 686 HG2 ARG 47 -0.695 -11.793 7.321 1.00 0.00 H +ATOM 687 HG3 ARG 47 1.093 -11.874 7.213 1.00 0.00 H +ATOM 688 HD2 ARG 47 1.238 -9.403 7.424 1.00 0.00 H +ATOM 689 HD3 ARG 47 -0.488 -9.344 6.866 1.00 0.00 H +ATOM 690 HE ARG 47 -0.519 -10.587 9.338 1.00 0.00 H +ATOM 691 HH11 ARG 47 -0.652 -7.273 8.196 1.00 0.00 H +ATOM 692 HH12 ARG 47 -0.990 -6.827 9.807 1.00 0.00 H +ATOM 693 HH21 ARG 47 -0.601 -9.809 11.361 1.00 0.00 H +ATOM 694 HH22 ARG 47 -1.234 -8.219 11.464 1.00 0.00 H +ATOM 695 N PHE 48 -2.536 -13.042 4.933 1.00 0.00 N +ATOM 696 CA PHE 48 -3.716 -13.526 5.595 1.00 0.00 C +ATOM 697 C PHE 48 -4.099 -15.032 5.202 1.00 0.00 C +ATOM 698 O PHE 48 -4.958 -15.463 5.855 1.00 0.00 O +ATOM 699 CB PHE 48 -4.805 -12.462 5.278 1.00 0.00 C +ATOM 700 CG PHE 48 -4.481 -11.068 5.983 1.00 0.00 C +ATOM 701 CD1 PHE 48 -4.202 -11.034 7.366 1.00 0.00 C +ATOM 702 CD2 PHE 48 -4.704 -9.855 5.260 1.00 0.00 C +ATOM 703 CE1 PHE 48 -3.804 -9.764 7.882 1.00 0.00 C +ATOM 704 CE2 PHE 48 -4.362 -8.597 5.756 1.00 0.00 C +ATOM 705 CZ PHE 48 -4.003 -8.528 7.184 1.00 0.00 C +ATOM 706 H PHE 48 -2.575 -12.581 4.032 1.00 0.00 H +ATOM 707 HA PHE 48 -3.495 -13.583 6.661 1.00 0.00 H +ATOM 708 HB2 PHE 48 -4.879 -12.305 4.202 1.00 0.00 H +ATOM 709 HB3 PHE 48 -5.754 -12.837 5.660 1.00 0.00 H +ATOM 710 HD1 PHE 48 -4.077 -11.938 7.943 1.00 0.00 H +ATOM 711 HD2 PHE 48 -5.227 -9.956 4.320 1.00 0.00 H +ATOM 712 HE1 PHE 48 -3.679 -9.630 8.946 1.00 0.00 H +ATOM 713 HE2 PHE 48 -4.546 -7.655 5.261 1.00 0.00 H +ATOM 714 HZ PHE 48 -3.869 -7.549 7.619 1.00 0.00 H +ATOM 715 N LEU 49 -3.410 -15.764 4.378 1.00 0.00 N +ATOM 716 CA LEU 49 -3.451 -17.218 4.278 1.00 0.00 C +ATOM 717 C LEU 49 -2.898 -17.978 5.556 1.00 0.00 C +ATOM 718 O LEU 49 -3.072 -19.135 5.843 1.00 0.00 O +ATOM 719 CB LEU 49 -2.689 -17.811 3.017 1.00 0.00 C +ATOM 720 CG LEU 49 -3.393 -17.721 1.684 1.00 0.00 C +ATOM 721 CD1 LEU 49 -3.095 -16.310 0.913 1.00 0.00 C +ATOM 722 CD2 LEU 49 -2.931 -18.816 0.783 1.00 0.00 C +ATOM 723 H LEU 49 -2.682 -15.278 3.868 1.00 0.00 H +ATOM 724 HA LEU 49 -4.493 -17.522 4.182 1.00 0.00 H +ATOM 725 HB2 LEU 49 -1.750 -17.258 3.010 1.00 0.00 H +ATOM 726 HB3 LEU 49 -2.470 -18.857 3.231 1.00 0.00 H +ATOM 727 HG LEU 49 -4.473 -17.830 1.780 1.00 0.00 H +ATOM 728 HD11 LEU 49 -3.504 -16.363 -0.096 1.00 0.00 H +ATOM 729 HD12 LEU 49 -2.018 -16.144 0.946 1.00 0.00 H +ATOM 730 HD13 LEU 49 -3.598 -15.532 1.488 1.00 0.00 H +ATOM 731 HD21 LEU 49 -3.641 -18.841 -0.044 1.00 0.00 H +ATOM 732 HD22 LEU 49 -1.880 -18.699 0.518 1.00 0.00 H +ATOM 733 HD23 LEU 49 -2.920 -19.738 1.364 1.00 0.00 H +ATOM 734 N SER 50 -2.246 -17.255 6.449 1.00 0.00 N +ATOM 735 CA SER 50 -1.902 -17.666 7.807 1.00 0.00 C +ATOM 736 C SER 50 -3.149 -17.809 8.751 1.00 0.00 C +ATOM 737 O SER 50 -3.008 -18.294 9.866 1.00 0.00 O +ATOM 738 CB SER 50 -0.940 -16.720 8.511 1.00 0.00 C +ATOM 739 OG SER 50 -1.603 -15.456 8.704 1.00 0.00 O +ATOM 740 H SER 50 -1.728 -16.451 6.116 1.00 0.00 H +ATOM 741 HA SER 50 -1.475 -18.669 7.783 1.00 0.00 H +ATOM 742 HB2 SER 50 -0.731 -17.076 9.520 1.00 0.00 H +ATOM 743 HB3 SER 50 -0.017 -16.561 7.953 1.00 0.00 H +ATOM 744 HG SER 50 -1.597 -14.893 7.926 1.00 0.00 H +ATOM 745 N SER 51 -4.375 -17.406 8.329 1.00 0.00 N +ATOM 746 CA SER 51 -5.572 -17.403 9.163 1.00 0.00 C +ATOM 747 C SER 51 -6.858 -17.810 8.441 1.00 0.00 C +ATOM 748 O SER 51 -7.066 -17.662 7.244 1.00 0.00 O +ATOM 749 CB SER 51 -5.732 -15.990 9.814 1.00 0.00 C +ATOM 750 OG SER 51 -6.784 -15.898 10.629 1.00 0.00 O +ATOM 751 H SER 51 -4.388 -16.745 7.561 1.00 0.00 H +ATOM 752 HA SER 51 -5.526 -18.243 9.857 1.00 0.00 H +ATOM 753 HB2 SER 51 -4.886 -15.781 10.469 1.00 0.00 H +ATOM 754 HB3 SER 51 -5.648 -15.225 9.041 1.00 0.00 H +ATOM 755 HG SER 51 -6.746 -14.948 10.761 1.00 0.00 H +ATOM 756 N SER 52 -7.935 -18.231 9.183 1.00 0.00 N +ATOM 757 CA SER 52 -9.298 -18.450 8.648 1.00 0.00 C +ATOM 758 C SER 52 -10.057 -17.179 8.360 1.00 0.00 C +ATOM 759 O SER 52 -11.237 -17.167 8.162 1.00 0.00 O +ATOM 760 CB SER 52 -10.047 -19.348 9.604 1.00 0.00 C +ATOM 761 OG SER 52 -9.931 -18.784 10.939 1.00 0.00 O +ATOM 762 H SER 52 -7.721 -18.501 10.136 1.00 0.00 H +ATOM 763 HA SER 52 -9.284 -19.009 7.712 1.00 0.00 H +ATOM 764 HB2 SER 52 -11.098 -19.385 9.318 1.00 0.00 H +ATOM 765 HB3 SER 52 -9.642 -20.360 9.626 1.00 0.00 H +ATOM 766 HG SER 52 -10.140 -19.396 11.649 1.00 0.00 H +ATOM 767 N THR 53 -9.366 -16.035 8.492 1.00 0.00 N +ATOM 768 CA THR 53 -10.049 -14.708 8.438 1.00 0.00 C +ATOM 769 C THR 53 -10.454 -14.293 7.048 1.00 0.00 C +ATOM 770 O THR 53 -11.417 -13.567 6.876 1.00 0.00 O +ATOM 771 CB THR 53 -9.216 -13.524 8.984 1.00 0.00 C +ATOM 772 CG2 THR 53 -9.243 -13.480 10.553 1.00 0.00 C +ATOM 773 OG1 THR 53 -7.853 -13.557 8.437 1.00 0.00 O +ATOM 774 H THR 53 -8.472 -16.110 8.961 1.00 0.00 H +ATOM 775 HA THR 53 -11.017 -14.763 8.937 1.00 0.00 H +ATOM 776 HB THR 53 -9.734 -12.593 8.754 1.00 0.00 H +ATOM 777 HG1 THR 53 -7.731 -12.672 8.087 1.00 0.00 H +ATOM 778 HG21 THR 53 -8.715 -14.368 10.901 1.00 0.00 H +ATOM 779 HG22 THR 53 -10.289 -13.521 10.855 1.00 0.00 H +ATOM 780 HG23 THR 53 -8.712 -12.612 10.944 1.00 0.00 H +ATOM 781 N ARG 54 -9.797 -14.868 6.046 1.00 0.00 N +ATOM 782 CA ARG 54 -10.173 -14.764 4.638 1.00 0.00 C +ATOM 783 C ARG 54 -11.385 -15.617 4.187 1.00 0.00 C +ATOM 784 O ARG 54 -11.676 -15.651 2.997 1.00 0.00 O +ATOM 785 CB ARG 54 -8.955 -14.853 3.677 1.00 0.00 C +ATOM 786 CG ARG 54 -8.114 -16.130 3.758 1.00 0.00 C +ATOM 787 CD ARG 54 -8.629 -17.077 2.684 1.00 0.00 C +ATOM 788 NE ARG 54 -7.676 -18.162 2.367 1.00 0.00 N +ATOM 789 CZ ARG 54 -7.162 -19.044 3.287 1.00 0.00 C +ATOM 790 NH1 ARG 54 -7.483 -19.074 4.617 1.00 0.00 N1+ +ATOM 791 NH2 ARG 54 -6.296 -19.898 2.934 1.00 0.00 N +ATOM 792 H ARG 54 -9.140 -15.608 6.261 1.00 0.00 H +ATOM 793 HA ARG 54 -10.517 -13.732 4.573 1.00 0.00 H +ATOM 794 HB2 ARG 54 -9.185 -14.735 2.618 1.00 0.00 H +ATOM 795 HB3 ARG 54 -8.308 -14.070 4.071 1.00 0.00 H +ATOM 796 HG2 ARG 54 -7.068 -15.940 3.517 1.00 0.00 H +ATOM 797 HG3 ARG 54 -8.308 -16.582 4.731 1.00 0.00 H +ATOM 798 HD2 ARG 54 -9.632 -17.459 2.869 1.00 0.00 H +ATOM 799 HD3 ARG 54 -8.750 -16.559 1.733 1.00 0.00 H +ATOM 800 HE ARG 54 -7.375 -18.308 1.414 1.00 0.00 H +ATOM 801 HH11 ARG 54 -8.213 -18.449 4.926 1.00 0.00 H +ATOM 802 HH12 ARG 54 -6.821 -19.523 5.235 1.00 0.00 H +ATOM 803 HH21 ARG 54 -6.302 -19.971 1.927 1.00 0.00 H +ATOM 804 HH22 ARG 54 -6.166 -20.710 3.521 1.00 0.00 H +ATOM 805 N ASN 55 -12.057 -16.298 5.108 1.00 0.00 N +ATOM 806 CA ASN 55 -13.023 -17.357 4.777 1.00 0.00 C +ATOM 807 C ASN 55 -14.494 -16.948 5.140 1.00 0.00 C +ATOM 808 O ASN 55 -15.009 -17.463 6.106 1.00 0.00 O +ATOM 809 CB ASN 55 -12.648 -18.740 5.346 1.00 0.00 C +ATOM 810 CG ASN 55 -11.203 -19.057 4.860 1.00 0.00 C +ATOM 811 ND2 ASN 55 -10.953 -20.219 4.244 1.00 0.00 N +ATOM 812 OD1 ASN 55 -10.258 -18.282 5.069 1.00 0.00 O +ATOM 813 H ASN 55 -11.927 -16.093 6.092 1.00 0.00 H +ATOM 814 HA ASN 55 -13.059 -17.491 3.696 1.00 0.00 H +ATOM 815 HB2 ASN 55 -12.659 -18.618 6.429 1.00 0.00 H +ATOM 816 HB3 ASN 55 -13.360 -19.516 5.066 1.00 0.00 H +ATOM 817 HD21 ASN 55 -11.653 -20.940 4.368 1.00 0.00 H +ATOM 818 HD22 ASN 55 -10.021 -20.564 4.047 1.00 0.00 H +ATOM 819 N PRO 56 -15.212 -16.117 4.380 1.00 0.00 N +ATOM 820 CA PRO 56 -16.651 -15.917 4.456 1.00 0.00 C +ATOM 821 C PRO 56 -17.286 -17.216 4.136 1.00 0.00 C +ATOM 822 O PRO 56 -16.816 -18.042 3.421 1.00 0.00 O +ATOM 823 CB PRO 56 -16.901 -14.854 3.366 1.00 0.00 C +ATOM 824 CG PRO 56 -15.913 -15.135 2.289 1.00 0.00 C +ATOM 825 CD PRO 56 -14.738 -15.442 3.158 1.00 0.00 C +ATOM 826 HA PRO 56 -16.741 -15.495 5.457 1.00 0.00 H +ATOM 827 HB2 PRO 56 -17.919 -14.878 2.978 1.00 0.00 H +ATOM 828 HB3 PRO 56 -16.592 -13.850 3.656 1.00 0.00 H +ATOM 829 HG2 PRO 56 -16.168 -15.968 1.633 1.00 0.00 H +ATOM 830 HG3 PRO 56 -15.796 -14.174 1.787 1.00 0.00 H +ATOM 831 HD2 PRO 56 -14.121 -16.077 2.511 1.00 0.00 H +ATOM 832 HD3 PRO 56 -14.182 -14.542 3.447 1.00 0.00 H +ATOM 833 N PHE 57 -18.416 -17.413 4.764 1.00 0.00 N +ATOM 834 CA PHE 57 -19.321 -18.578 4.599 1.00 0.00 C +ATOM 835 C PHE 57 -20.057 -18.619 3.250 1.00 0.00 C +ATOM 836 O PHE 57 -20.678 -19.586 2.856 1.00 0.00 O +ATOM 837 CB PHE 57 -20.358 -18.754 5.743 1.00 0.00 C +ATOM 838 CG PHE 57 -21.388 -17.780 5.884 1.00 0.00 C +ATOM 839 CD1 PHE 57 -22.501 -17.792 5.037 1.00 0.00 C +ATOM 840 CD2 PHE 57 -21.142 -16.623 6.683 1.00 0.00 C +ATOM 841 CE1 PHE 57 -23.440 -16.682 5.052 1.00 0.00 C +ATOM 842 CE2 PHE 57 -22.053 -15.552 6.670 1.00 0.00 C +ATOM 843 CZ PHE 57 -23.208 -15.600 5.886 1.00 0.00 C +ATOM 844 H PHE 57 -18.730 -16.643 5.342 1.00 0.00 H +ATOM 845 HA PHE 57 -18.700 -19.472 4.653 1.00 0.00 H +ATOM 846 HB2 PHE 57 -20.782 -19.739 5.549 1.00 0.00 H +ATOM 847 HB3 PHE 57 -19.857 -18.897 6.701 1.00 0.00 H +ATOM 848 HD1 PHE 57 -22.594 -18.703 4.464 1.00 0.00 H +ATOM 849 HD2 PHE 57 -20.182 -16.408 7.128 1.00 0.00 H +ATOM 850 HE1 PHE 57 -24.346 -16.802 4.476 1.00 0.00 H +ATOM 851 HE2 PHE 57 -21.694 -14.666 7.174 1.00 0.00 H +ATOM 852 HZ PHE 57 -23.948 -14.822 6.003 1.00 0.00 H +ATOM 853 N ALA 58 -20.206 -17.462 2.637 1.00 0.00 N +ATOM 854 CA ALA 58 -20.900 -17.342 1.293 1.00 0.00 C +ATOM 855 C ALA 58 -20.397 -16.094 0.444 1.00 0.00 C +ATOM 856 O ALA 58 -19.715 -15.215 0.967 1.00 0.00 O +ATOM 857 CB ALA 58 -22.374 -17.287 1.591 1.00 0.00 C +ATOM 858 H ALA 58 -19.545 -16.737 2.888 1.00 0.00 H +ATOM 859 HA ALA 58 -20.726 -18.238 0.699 1.00 0.00 H +ATOM 860 HB1 ALA 58 -22.793 -18.271 1.803 1.00 0.00 H +ATOM 861 HB2 ALA 58 -22.926 -16.876 0.746 1.00 0.00 H +ATOM 862 HB3 ALA 58 -22.514 -16.510 2.343 1.00 0.00 H +ATOM 863 N ILE 59 -20.648 -16.003 -0.869 1.00 0.00 N +ATOM 864 CA ILE 59 -20.387 -14.927 -1.839 1.00 0.00 C +ATOM 865 C ILE 59 -21.700 -14.791 -2.710 1.00 0.00 C +ATOM 866 O ILE 59 -22.213 -15.809 -3.132 1.00 0.00 O +ATOM 867 CB ILE 59 -19.143 -15.260 -2.714 1.00 0.00 C +ATOM 868 CG1 ILE 59 -17.756 -15.120 -2.014 1.00 0.00 C +ATOM 869 CG2 ILE 59 -19.021 -14.262 -3.926 1.00 0.00 C +ATOM 870 CD1 ILE 59 -16.626 -15.856 -2.766 1.00 0.00 C +ATOM 871 H ILE 59 -21.096 -16.820 -1.266 1.00 0.00 H +ATOM 872 HA ILE 59 -20.146 -13.988 -1.341 1.00 0.00 H +ATOM 873 HB ILE 59 -19.262 -16.275 -3.091 1.00 0.00 H +ATOM 874 HG12 ILE 59 -17.513 -14.087 -1.766 1.00 0.00 H +ATOM 875 HG13 ILE 59 -17.771 -15.543 -1.009 1.00 0.00 H +ATOM 876 HG21 ILE 59 -19.107 -13.281 -3.457 1.00 0.00 H +ATOM 877 HG22 ILE 59 -19.825 -14.494 -4.624 1.00 0.00 H +ATOM 878 HG23 ILE 59 -18.082 -14.341 -4.473 1.00 0.00 H +ATOM 879 HD11 ILE 59 -16.772 -16.931 -2.662 1.00 0.00 H +ATOM 880 HD12 ILE 59 -15.637 -15.523 -2.451 1.00 0.00 H +ATOM 881 HD13 ILE 59 -16.624 -15.520 -3.802 1.00 0.00 H +ATOM 882 N ILE 60 -22.173 -13.538 -2.908 1.00 0.00 N +ATOM 883 CA ILE 60 -23.425 -13.207 -3.706 1.00 0.00 C +ATOM 884 C ILE 60 -23.096 -12.157 -4.766 1.00 0.00 C +ATOM 885 O ILE 60 -22.398 -11.203 -4.474 1.00 0.00 O +ATOM 886 CB ILE 60 -24.549 -12.758 -2.746 1.00 0.00 C +ATOM 887 CG1 ILE 60 -25.115 -13.838 -1.848 1.00 0.00 C +ATOM 888 CG2 ILE 60 -25.777 -12.154 -3.480 1.00 0.00 C +ATOM 889 CD1 ILE 60 -24.551 -14.020 -0.477 1.00 0.00 C +ATOM 890 H ILE 60 -21.846 -12.719 -2.410 1.00 0.00 H +ATOM 891 HA ILE 60 -23.795 -14.161 -4.082 1.00 0.00 H +ATOM 892 HB ILE 60 -24.234 -11.957 -2.077 1.00 0.00 H +ATOM 893 HG12 ILE 60 -26.176 -13.700 -1.642 1.00 0.00 H +ATOM 894 HG13 ILE 60 -25.099 -14.753 -2.440 1.00 0.00 H +ATOM 895 HG21 ILE 60 -25.537 -11.441 -4.269 1.00 0.00 H +ATOM 896 HG22 ILE 60 -26.522 -11.767 -2.785 1.00 0.00 H +ATOM 897 HG23 ILE 60 -26.192 -13.090 -3.853 1.00 0.00 H +ATOM 898 HD11 ILE 60 -25.169 -14.807 -0.046 1.00 0.00 H +ATOM 899 HD12 ILE 60 -24.805 -13.142 0.117 1.00 0.00 H +ATOM 900 HD13 ILE 60 -23.548 -14.445 -0.519 1.00 0.00 H +ATOM 901 N THR 61 -23.515 -12.324 -5.998 1.00 0.00 N +ATOM 902 CA THR 61 -23.221 -11.405 -7.172 1.00 0.00 C +ATOM 903 C THR 61 -24.517 -10.704 -7.515 1.00 0.00 C +ATOM 904 O THR 61 -25.462 -11.410 -7.929 1.00 0.00 O +ATOM 905 CB THR 61 -22.599 -12.246 -8.255 1.00 0.00 C +ATOM 906 CG2 THR 61 -22.264 -11.410 -9.491 1.00 0.00 C +ATOM 907 OG1 THR 61 -21.484 -12.867 -7.825 1.00 0.00 O +ATOM 908 H THR 61 -23.991 -13.201 -6.173 1.00 0.00 H +ATOM 909 HA THR 61 -22.464 -10.668 -6.905 1.00 0.00 H +ATOM 910 HB THR 61 -23.294 -13.024 -8.567 1.00 0.00 H +ATOM 911 HG1 THR 61 -21.653 -13.415 -7.055 1.00 0.00 H +ATOM 912 HG21 THR 61 -21.660 -10.546 -9.214 1.00 0.00 H +ATOM 913 HG22 THR 61 -23.133 -11.001 -10.006 1.00 0.00 H +ATOM 914 HG23 THR 61 -21.614 -11.962 -10.170 1.00 0.00 H +ATOM 915 N PRO 62 -24.559 -9.339 -7.559 1.00 0.00 N +ATOM 916 CA PRO 62 -25.775 -8.757 -7.988 1.00 0.00 C +ATOM 917 C PRO 62 -25.942 -8.633 -9.514 1.00 0.00 C +ATOM 918 O PRO 62 -25.727 -7.641 -10.123 1.00 0.00 O +ATOM 919 CB PRO 62 -25.861 -7.392 -7.204 1.00 0.00 C +ATOM 920 CG PRO 62 -24.401 -6.933 -7.100 1.00 0.00 C +ATOM 921 CD PRO 62 -23.608 -8.299 -7.049 1.00 0.00 C +ATOM 922 HA PRO 62 -26.580 -9.371 -7.584 1.00 0.00 H +ATOM 923 HB2 PRO 62 -26.462 -6.659 -7.743 1.00 0.00 H +ATOM 924 HB3 PRO 62 -26.272 -7.492 -6.200 1.00 0.00 H +ATOM 925 HG2 PRO 62 -24.101 -6.432 -8.021 1.00 0.00 H +ATOM 926 HG3 PRO 62 -24.050 -6.274 -6.306 1.00 0.00 H +ATOM 927 HD2 PRO 62 -22.687 -8.298 -7.644 1.00 0.00 H +ATOM 928 HD3 PRO 62 -23.271 -8.346 -6.006 1.00 0.00 H +ATOM 929 N LEU 63 -26.239 -9.794 -10.172 1.00 0.00 N +ATOM 930 CA LEU 63 -26.350 -9.983 -11.672 1.00 0.00 C +ATOM 931 C LEU 63 -27.444 -9.071 -12.240 1.00 0.00 C +ATOM 932 O LEU 63 -27.160 -8.261 -13.086 1.00 0.00 O +ATOM 933 CB LEU 63 -26.539 -11.465 -11.962 1.00 0.00 C +ATOM 934 CG LEU 63 -25.310 -12.352 -11.833 1.00 0.00 C +ATOM 935 CD1 LEU 63 -25.667 -13.844 -11.433 1.00 0.00 C +ATOM 936 CD2 LEU 63 -24.585 -12.313 -13.209 1.00 0.00 C +ATOM 937 H LEU 63 -26.313 -10.641 -9.621 1.00 0.00 H +ATOM 938 HA LEU 63 -25.388 -9.688 -12.089 1.00 0.00 H +ATOM 939 HB2 LEU 63 -27.224 -11.905 -11.237 1.00 0.00 H +ATOM 940 HB3 LEU 63 -27.096 -11.539 -12.896 1.00 0.00 H +ATOM 941 HG LEU 63 -24.637 -11.948 -11.077 1.00 0.00 H +ATOM 942 HD11 LEU 63 -26.487 -13.810 -10.715 1.00 0.00 H +ATOM 943 HD12 LEU 63 -24.775 -14.358 -11.076 1.00 0.00 H +ATOM 944 HD13 LEU 63 -26.205 -14.332 -12.246 1.00 0.00 H +ATOM 945 HD21 LEU 63 -23.947 -11.447 -13.387 1.00 0.00 H +ATOM 946 HD22 LEU 63 -23.909 -13.165 -13.272 1.00 0.00 H +ATOM 947 HD23 LEU 63 -25.257 -12.412 -14.060 1.00 0.00 H +ATOM 948 N HID 64 -28.621 -8.958 -11.544 1.00 0.00 N +ATOM 949 CA HID 64 -29.436 -7.684 -11.587 1.00 0.00 C +ATOM 950 C HID 64 -29.220 -6.880 -10.227 1.00 0.00 C +ATOM 951 O HID 64 -29.022 -7.504 -9.205 1.00 0.00 O +ATOM 952 CB HID 64 -30.922 -8.043 -11.744 1.00 0.00 C +ATOM 953 CG HID 64 -31.286 -8.401 -13.207 1.00 0.00 C +ATOM 954 CD2 HID 64 -30.978 -7.633 -14.300 1.00 0.00 C +ATOM 955 ND1 HID 64 -32.056 -9.438 -13.690 1.00 0.00 N +ATOM 956 CE1 HID 64 -32.188 -9.393 -15.008 1.00 0.00 C +ATOM 957 NE2 HID 64 -31.546 -8.281 -15.416 1.00 0.00 N +ATOM 958 H HID 64 -28.888 -9.649 -10.854 1.00 0.00 H +ATOM 959 HA HID 64 -29.112 -6.990 -12.362 1.00 0.00 H +ATOM 960 HB2 HID 64 -31.185 -8.868 -11.081 1.00 0.00 H +ATOM 961 HB3 HID 64 -31.500 -7.170 -11.441 1.00 0.00 H +ATOM 962 HD1 HID 64 -32.414 -10.169 -13.092 1.00 0.00 H +ATOM 963 HD2 HID 64 -30.364 -6.747 -14.236 1.00 0.00 H +ATOM 964 HE1 HID 64 -32.669 -10.121 -15.645 1.00 0.00 H +ATOM 965 N ALA 65 -29.275 -5.523 -10.193 1.00 0.00 N +ATOM 966 CA ALA 65 -29.220 -4.786 -8.951 1.00 0.00 C +ATOM 967 C ALA 65 -30.421 -5.133 -7.997 1.00 0.00 C +ATOM 968 O ALA 65 -30.445 -4.737 -6.820 1.00 0.00 O +ATOM 969 CB ALA 65 -28.994 -3.316 -9.318 1.00 0.00 C +ATOM 970 H ALA 65 -29.500 -5.031 -11.049 1.00 0.00 H +ATOM 971 HA ALA 65 -28.339 -5.108 -8.396 1.00 0.00 H +ATOM 972 HB1 ALA 65 -28.051 -3.224 -9.857 1.00 0.00 H +ATOM 973 HB2 ALA 65 -29.052 -2.698 -8.423 1.00 0.00 H +ATOM 974 HB3 ALA 65 -29.736 -3.059 -10.074 1.00 0.00 H +ATOM 975 N SER 66 -31.465 -5.747 -8.417 1.00 0.00 N +ATOM 976 CA SER 66 -32.598 -6.141 -7.624 1.00 0.00 C +ATOM 977 C SER 66 -32.147 -7.157 -6.514 1.00 0.00 C +ATOM 978 O SER 66 -32.682 -7.178 -5.452 1.00 0.00 O +ATOM 979 CB SER 66 -33.778 -6.784 -8.434 1.00 0.00 C +ATOM 980 OG SER 66 -34.343 -5.792 -9.290 1.00 0.00 O +ATOM 981 H SER 66 -31.473 -6.086 -9.371 1.00 0.00 H +ATOM 982 HA SER 66 -33.084 -5.308 -7.116 1.00 0.00 H +ATOM 983 HB2 SER 66 -33.355 -7.605 -9.012 1.00 0.00 H +ATOM 984 HB3 SER 66 -34.581 -7.017 -7.735 1.00 0.00 H +ATOM 985 HG SER 66 -33.630 -5.576 -9.896 1.00 0.00 H +ATOM 986 N HID 67 -31.018 -7.812 -6.721 1.00 0.00 N +ATOM 987 CA HID 67 -30.503 -8.820 -5.746 1.00 0.00 C +ATOM 988 C HID 67 -29.901 -8.270 -4.364 1.00 0.00 C +ATOM 989 O HID 67 -29.848 -8.978 -3.394 1.00 0.00 O +ATOM 990 CB HID 67 -29.386 -9.571 -6.426 1.00 0.00 C +ATOM 991 CG HID 67 -29.772 -10.328 -7.649 1.00 0.00 C +ATOM 992 CD2 HID 67 -28.889 -10.726 -8.659 1.00 0.00 C +ATOM 993 ND1 HID 67 -31.036 -10.432 -8.196 1.00 0.00 N +ATOM 994 CE1 HID 67 -30.896 -11.048 -9.355 1.00 0.00 C +ATOM 995 NE2 HID 67 -29.638 -11.357 -9.650 1.00 0.00 N +ATOM 996 H HID 67 -30.434 -7.735 -7.546 1.00 0.00 H +ATOM 997 HA HID 67 -31.223 -9.556 -5.388 1.00 0.00 H +ATOM 998 HB2 HID 67 -28.662 -8.833 -6.771 1.00 0.00 H +ATOM 999 HB3 HID 67 -28.895 -10.113 -5.617 1.00 0.00 H +ATOM 1000 HD1 HID 67 -31.946 -10.454 -7.759 1.00 0.00 H +ATOM 1001 HD2 HID 67 -27.822 -10.834 -8.535 1.00 0.00 H +ATOM 1002 HE1 HID 67 -31.784 -11.295 -9.918 1.00 0.00 H +ATOM 1003 N ILE 68 -29.555 -6.929 -4.346 1.00 0.00 N +ATOM 1004 CA ILE 68 -28.962 -6.271 -3.133 1.00 0.00 C +ATOM 1005 C ILE 68 -30.149 -6.223 -2.211 1.00 0.00 C +ATOM 1006 O ILE 68 -29.984 -6.663 -1.101 1.00 0.00 O +ATOM 1007 CB ILE 68 -28.369 -4.894 -3.447 1.00 0.00 C +ATOM 1008 CG1 ILE 68 -27.164 -4.983 -4.477 1.00 0.00 C +ATOM 1009 CG2 ILE 68 -27.875 -4.164 -2.147 1.00 0.00 C +ATOM 1010 CD1 ILE 68 -27.523 -4.736 -5.946 1.00 0.00 C +ATOM 1011 H ILE 68 -29.709 -6.397 -5.194 1.00 0.00 H +ATOM 1012 HA ILE 68 -28.248 -7.011 -2.772 1.00 0.00 H +ATOM 1013 HB ILE 68 -29.172 -4.256 -3.817 1.00 0.00 H +ATOM 1014 HG12 ILE 68 -26.317 -4.361 -4.190 1.00 0.00 H +ATOM 1015 HG13 ILE 68 -26.627 -5.932 -4.469 1.00 0.00 H +ATOM 1016 HG21 ILE 68 -27.252 -4.810 -1.529 1.00 0.00 H +ATOM 1017 HG22 ILE 68 -28.753 -3.954 -1.536 1.00 0.00 H +ATOM 1018 HG23 ILE 68 -27.295 -3.288 -2.439 1.00 0.00 H +ATOM 1019 HD11 ILE 68 -26.654 -4.523 -6.568 1.00 0.00 H +ATOM 1020 HD12 ILE 68 -28.146 -3.849 -6.065 1.00 0.00 H +ATOM 1021 HD13 ILE 68 -27.870 -5.700 -6.317 1.00 0.00 H +ATOM 1022 N GLN 69 -31.371 -5.779 -2.613 1.00 0.00 N +ATOM 1023 CA GLN 69 -32.552 -5.622 -1.754 1.00 0.00 C +ATOM 1024 C GLN 69 -32.908 -6.922 -1.188 1.00 0.00 C +ATOM 1025 O GLN 69 -33.269 -6.915 0.014 1.00 0.00 O +ATOM 1026 CB GLN 69 -33.687 -5.035 -2.686 1.00 0.00 C +ATOM 1027 CG GLN 69 -33.464 -3.560 -3.005 1.00 0.00 C +ATOM 1028 CD GLN 69 -33.690 -2.695 -1.805 1.00 0.00 C +ATOM 1029 NE2 GLN 69 -33.688 -1.402 -2.101 1.00 0.00 N +ATOM 1030 OE1 GLN 69 -33.970 -3.039 -0.674 1.00 0.00 O +ATOM 1031 H GLN 69 -31.491 -5.383 -3.538 1.00 0.00 H +ATOM 1032 HA GLN 69 -32.350 -4.884 -0.977 1.00 0.00 H +ATOM 1033 HB2 GLN 69 -33.635 -5.593 -3.620 1.00 0.00 H +ATOM 1034 HB3 GLN 69 -34.670 -5.230 -2.256 1.00 0.00 H +ATOM 1035 HG2 GLN 69 -32.507 -3.258 -3.431 1.00 0.00 H +ATOM 1036 HG3 GLN 69 -34.263 -3.176 -3.638 1.00 0.00 H +ATOM 1037 HE21 GLN 69 -33.569 -0.700 -1.380 1.00 0.00 H +ATOM 1038 HE22 GLN 69 -33.810 -1.232 -3.092 1.00 0.00 H +ATOM 1039 N ALA 70 -32.854 -8.077 -1.852 1.00 0.00 N +ATOM 1040 CA ALA 70 -33.176 -9.352 -1.381 1.00 0.00 C +ATOM 1041 C ALA 70 -32.194 -9.807 -0.392 1.00 0.00 C +ATOM 1042 O ALA 70 -32.553 -10.337 0.623 1.00 0.00 O +ATOM 1043 CB ALA 70 -33.238 -10.397 -2.554 1.00 0.00 C +ATOM 1044 H ALA 70 -32.577 -8.093 -2.826 1.00 0.00 H +ATOM 1045 HA ALA 70 -34.143 -9.284 -0.883 1.00 0.00 H +ATOM 1046 HB1 ALA 70 -33.975 -10.087 -3.294 1.00 0.00 H +ATOM 1047 HB2 ALA 70 -33.600 -11.344 -2.153 1.00 0.00 H +ATOM 1048 HB3 ALA 70 -32.261 -10.502 -3.026 1.00 0.00 H +ATOM 1049 N ALA 71 -30.929 -9.532 -0.598 1.00 0.00 N +ATOM 1050 CA ALA 71 -29.903 -9.921 0.387 1.00 0.00 C +ATOM 1051 C ALA 71 -29.958 -9.095 1.657 1.00 0.00 C +ATOM 1052 O ALA 71 -29.728 -9.670 2.668 1.00 0.00 O +ATOM 1053 CB ALA 71 -28.541 -9.692 -0.414 1.00 0.00 C +ATOM 1054 H ALA 71 -30.532 -9.178 -1.460 1.00 0.00 H +ATOM 1055 HA ALA 71 -29.968 -10.981 0.631 1.00 0.00 H +ATOM 1056 HB1 ALA 71 -28.541 -10.159 -1.399 1.00 0.00 H +ATOM 1057 HB2 ALA 71 -27.692 -10.178 0.067 1.00 0.00 H +ATOM 1058 HB3 ALA 71 -28.279 -8.644 -0.561 1.00 0.00 H +ATOM 1059 N LEU 72 -30.368 -7.837 1.577 1.00 0.00 N +ATOM 1060 CA LEU 72 -30.561 -6.972 2.719 1.00 0.00 C +ATOM 1061 C LEU 72 -31.618 -7.537 3.687 1.00 0.00 C +ATOM 1062 O LEU 72 -31.352 -7.833 4.795 1.00 0.00 O +ATOM 1063 CB LEU 72 -30.664 -5.441 2.348 1.00 0.00 C +ATOM 1064 CG LEU 72 -29.397 -4.977 1.732 1.00 0.00 C +ATOM 1065 CD1 LEU 72 -29.597 -3.472 1.428 1.00 0.00 C +ATOM 1066 CD2 LEU 72 -28.119 -5.038 2.575 1.00 0.00 C +ATOM 1067 H LEU 72 -30.460 -7.428 0.655 1.00 0.00 H +ATOM 1068 HA LEU 72 -29.688 -7.093 3.360 1.00 0.00 H +ATOM 1069 HB2 LEU 72 -31.444 -5.136 1.650 1.00 0.00 H +ATOM 1070 HB3 LEU 72 -30.881 -4.879 3.256 1.00 0.00 H +ATOM 1071 HG LEU 72 -29.296 -5.631 0.866 1.00 0.00 H +ATOM 1072 HD11 LEU 72 -29.742 -2.863 2.320 1.00 0.00 H +ATOM 1073 HD12 LEU 72 -30.396 -3.404 0.689 1.00 0.00 H +ATOM 1074 HD13 LEU 72 -28.741 -3.124 0.850 1.00 0.00 H +ATOM 1075 HD21 LEU 72 -28.364 -4.838 3.618 1.00 0.00 H +ATOM 1076 HD22 LEU 72 -27.553 -5.952 2.395 1.00 0.00 H +ATOM 1077 HD23 LEU 72 -27.418 -4.242 2.325 1.00 0.00 H +ATOM 1078 N TYR 73 -32.805 -7.792 3.172 1.00 0.00 N +ATOM 1079 CA TYR 73 -33.954 -8.373 3.850 1.00 0.00 C +ATOM 1080 C TYR 73 -33.589 -9.778 4.494 1.00 0.00 C +ATOM 1081 O TYR 73 -33.761 -10.031 5.691 1.00 0.00 O +ATOM 1082 CB TYR 73 -35.093 -8.348 2.856 1.00 0.00 C +ATOM 1083 CG TYR 73 -36.419 -8.659 3.482 1.00 0.00 C +ATOM 1084 CD1 TYR 73 -36.909 -9.982 3.451 1.00 0.00 C +ATOM 1085 CD2 TYR 73 -37.039 -7.637 4.285 1.00 0.00 C +ATOM 1086 CE1 TYR 73 -38.074 -10.308 4.212 1.00 0.00 C +ATOM 1087 CE2 TYR 73 -38.226 -8.061 4.946 1.00 0.00 C +ATOM 1088 CZ TYR 73 -38.799 -9.312 4.850 1.00 0.00 C +ATOM 1089 OH TYR 73 -39.906 -9.690 5.506 1.00 0.00 O +ATOM 1090 H TYR 73 -32.895 -7.636 2.175 1.00 0.00 H +ATOM 1091 HA TYR 73 -34.319 -7.753 4.668 1.00 0.00 H +ATOM 1092 HB2 TYR 73 -35.275 -7.342 2.479 1.00 0.00 H +ATOM 1093 HB3 TYR 73 -34.960 -8.953 1.958 1.00 0.00 H +ATOM 1094 HD1 TYR 73 -36.454 -10.846 2.989 1.00 0.00 H +ATOM 1095 HD2 TYR 73 -36.673 -6.637 4.465 1.00 0.00 H +ATOM 1096 HE1 TYR 73 -38.381 -11.342 4.260 1.00 0.00 H +ATOM 1097 HE2 TYR 73 -38.835 -7.367 5.506 1.00 0.00 H +ATOM 1098 HH TYR 73 -40.744 -9.490 5.083 1.00 0.00 H +ATOM 1099 N CYX 74 -32.998 -10.691 3.673 1.00 0.00 N +ATOM 1100 CA CYX 74 -32.565 -11.940 4.135 1.00 0.00 C +ATOM 1101 C CYX 74 -31.550 -11.761 5.285 1.00 0.00 C +ATOM 1102 O CYX 74 -31.829 -12.384 6.336 1.00 0.00 O +ATOM 1103 CB CYX 74 -32.074 -12.742 2.971 1.00 0.00 C +ATOM 1104 SG CYX 74 -33.257 -13.097 1.708 1.00 0.00 S +ATOM 1105 H CYX 74 -32.788 -10.372 2.734 1.00 0.00 H +ATOM 1106 HA CYX 74 -33.332 -12.498 4.672 1.00 0.00 H +ATOM 1107 HB2 CYX 74 -31.293 -12.281 2.366 1.00 0.00 H +ATOM 1108 HB3 CYX 74 -31.698 -13.691 3.354 1.00 0.00 H +ATOM 1109 N SER 75 -30.498 -10.883 5.174 1.00 0.00 N +ATOM 1110 CA SER 75 -29.460 -10.549 6.225 1.00 0.00 C +ATOM 1111 C SER 75 -30.046 -9.936 7.499 1.00 0.00 C +ATOM 1112 O SER 75 -29.699 -10.396 8.521 1.00 0.00 O +ATOM 1113 CB SER 75 -28.497 -9.546 5.595 1.00 0.00 C +ATOM 1114 OG SER 75 -27.486 -8.965 6.420 1.00 0.00 O +ATOM 1115 H SER 75 -30.463 -10.387 4.291 1.00 0.00 H +ATOM 1116 HA SER 75 -28.857 -11.372 6.610 1.00 0.00 H +ATOM 1117 HB2 SER 75 -28.109 -10.028 4.698 1.00 0.00 H +ATOM 1118 HB3 SER 75 -29.127 -8.738 5.224 1.00 0.00 H +ATOM 1119 HG SER 75 -26.946 -9.661 6.802 1.00 0.00 H +ATOM 1120 N GLN 76 -30.932 -9.078 7.317 1.00 0.00 N +ATOM 1121 CA GLN 76 -31.659 -8.571 8.442 1.00 0.00 C +ATOM 1122 C GLN 76 -32.569 -9.640 9.069 1.00 0.00 C +ATOM 1123 O GLN 76 -32.566 -9.700 10.246 1.00 0.00 O +ATOM 1124 CB GLN 76 -32.235 -7.156 8.074 1.00 0.00 C +ATOM 1125 CG GLN 76 -33.759 -6.982 7.893 1.00 0.00 C +ATOM 1126 CD GLN 76 -34.557 -6.560 9.181 1.00 0.00 C +ATOM 1127 NE2 GLN 76 -33.883 -6.110 10.211 1.00 0.00 N +ATOM 1128 OE1 GLN 76 -35.701 -6.810 9.360 1.00 0.00 O +ATOM 1129 H GLN 76 -31.171 -8.749 6.389 1.00 0.00 H +ATOM 1130 HA GLN 76 -30.859 -8.368 9.153 1.00 0.00 H +ATOM 1131 HB2 GLN 76 -31.907 -6.408 8.796 1.00 0.00 H +ATOM 1132 HB3 GLN 76 -31.705 -6.751 7.212 1.00 0.00 H +ATOM 1133 HG2 GLN 76 -33.914 -6.184 7.166 1.00 0.00 H +ATOM 1134 HG3 GLN 76 -34.209 -7.887 7.487 1.00 0.00 H +ATOM 1135 HE21 GLN 76 -34.448 -5.755 10.974 1.00 0.00 H +ATOM 1136 HE22 GLN 76 -32.898 -5.885 10.141 1.00 0.00 H +ATOM 1137 N LYS 77 -33.430 -10.507 8.341 1.00 0.00 N +ATOM 1138 CA LYS 77 -34.481 -11.343 8.952 1.00 0.00 C +ATOM 1139 C LYS 77 -33.837 -12.635 9.501 1.00 0.00 C +ATOM 1140 O LYS 77 -34.410 -13.202 10.378 1.00 0.00 O +ATOM 1141 CB LYS 77 -35.515 -11.653 7.775 1.00 0.00 C +ATOM 1142 CG LYS 77 -36.404 -10.563 7.398 1.00 0.00 C +ATOM 1143 CD LYS 77 -37.386 -9.868 8.403 1.00 0.00 C +ATOM 1144 CE LYS 77 -38.717 -10.660 8.555 1.00 0.00 C +ATOM 1145 NZ LYS 77 -39.753 -9.868 9.258 1.00 0.00 N1+ +ATOM 1146 H LYS 77 -33.517 -10.208 7.377 1.00 0.00 H +ATOM 1147 HA LYS 77 -34.865 -10.821 9.828 1.00 0.00 H +ATOM 1148 HB2 LYS 77 -34.944 -12.034 6.929 1.00 0.00 H +ATOM 1149 HB3 LYS 77 -36.157 -12.475 8.091 1.00 0.00 H +ATOM 1150 HG2 LYS 77 -35.781 -9.768 6.988 1.00 0.00 H +ATOM 1151 HG3 LYS 77 -37.019 -10.932 6.576 1.00 0.00 H +ATOM 1152 HD2 LYS 77 -36.977 -9.697 9.399 1.00 0.00 H +ATOM 1153 HD3 LYS 77 -37.611 -8.878 8.006 1.00 0.00 H +ATOM 1154 HE2 LYS 77 -38.991 -10.888 7.525 1.00 0.00 H +ATOM 1155 HE3 LYS 77 -38.559 -11.636 9.014 1.00 0.00 H +ATOM 1156 HZ1 LYS 77 -40.391 -10.619 9.481 1.00 0.00 H +ATOM 1157 HZ2 LYS 77 -40.199 -9.146 8.711 1.00 0.00 H +ATOM 1158 HZ3 LYS 77 -39.310 -9.347 10.001 1.00 0.00 H +ATOM 1159 N HID 78 -32.609 -13.081 9.120 1.00 0.00 N +ATOM 1160 CA HID 78 -31.927 -14.303 9.603 1.00 0.00 C +ATOM 1161 C HID 78 -30.515 -13.880 10.154 1.00 0.00 C +ATOM 1162 O HID 78 -29.648 -14.699 10.140 1.00 0.00 O +ATOM 1163 CB HID 78 -31.933 -15.327 8.493 1.00 0.00 C +ATOM 1164 CG HID 78 -33.309 -15.793 8.109 1.00 0.00 C +ATOM 1165 CD2 HID 78 -34.202 -15.306 7.224 1.00 0.00 C +ATOM 1166 ND1 HID 78 -34.057 -16.682 8.863 1.00 0.00 N +ATOM 1167 CE1 HID 78 -35.185 -16.894 8.233 1.00 0.00 C +ATOM 1168 NE2 HID 78 -35.335 -15.973 7.222 1.00 0.00 N +ATOM 1169 H HID 78 -32.219 -12.585 8.328 1.00 0.00 H +ATOM 1170 HA HID 78 -32.584 -14.783 10.328 1.00 0.00 H +ATOM 1171 HB2 HID 78 -31.349 -14.857 7.701 1.00 0.00 H +ATOM 1172 HB3 HID 78 -31.453 -16.245 8.832 1.00 0.00 H +ATOM 1173 HD1 HID 78 -33.724 -17.233 9.641 1.00 0.00 H +ATOM 1174 HD2 HID 78 -34.055 -14.418 6.628 1.00 0.00 H +ATOM 1175 HE1 HID 78 -35.924 -17.554 8.664 1.00 0.00 H +ATOM 1176 N GLY 79 -30.332 -12.648 10.514 1.00 0.00 N +ATOM 1177 CA GLY 79 -29.223 -12.066 11.252 1.00 0.00 C +ATOM 1178 C GLY 79 -27.802 -12.151 10.653 1.00 0.00 C +ATOM 1179 O GLY 79 -26.875 -11.765 11.369 1.00 0.00 O +ATOM 1180 H GLY 79 -31.084 -11.972 10.447 1.00 0.00 H +ATOM 1181 HA2 GLY 79 -29.429 -11.004 11.382 1.00 0.00 H +ATOM 1182 HA3 GLY 79 -29.137 -12.546 12.227 1.00 0.00 H +ATOM 1183 N GLU 80 -27.566 -12.808 9.447 1.00 0.00 N +ATOM 1184 CA GLU 80 -26.138 -12.907 8.892 1.00 0.00 C +ATOM 1185 C GLU 80 -25.550 -11.534 8.414 1.00 0.00 C +ATOM 1186 O GLU 80 -26.146 -10.683 7.707 1.00 0.00 O +ATOM 1187 CB GLU 80 -26.038 -13.965 7.923 1.00 0.00 C +ATOM 1188 CG GLU 80 -26.243 -15.432 8.308 1.00 0.00 C +ATOM 1189 CD GLU 80 -25.416 -15.798 9.519 1.00 0.00 C +ATOM 1190 OE1 GLU 80 -24.193 -15.495 9.631 1.00 0.00 O +ATOM 1191 OE2 GLU 80 -25.970 -16.412 10.437 1.00 0.00 O1- +ATOM 1192 H GLU 80 -28.276 -13.345 8.963 1.00 0.00 H +ATOM 1193 HA GLU 80 -25.466 -13.189 9.702 1.00 0.00 H +ATOM 1194 HB2 GLU 80 -26.807 -13.748 7.182 1.00 0.00 H +ATOM 1195 HB3 GLU 80 -25.055 -13.928 7.454 1.00 0.00 H +ATOM 1196 HG2 GLU 80 -27.304 -15.602 8.489 1.00 0.00 H +ATOM 1197 HG3 GLU 80 -25.837 -16.108 7.555 1.00 0.00 H +ATOM 1198 N GLN 81 -24.338 -11.263 8.805 1.00 0.00 N +ATOM 1199 CA GLN 81 -23.591 -9.929 8.549 1.00 0.00 C +ATOM 1200 C GLN 81 -22.941 -9.885 7.151 1.00 0.00 C +ATOM 1201 O GLN 81 -22.278 -10.863 6.704 1.00 0.00 O +ATOM 1202 CB GLN 81 -22.510 -9.775 9.706 1.00 0.00 C +ATOM 1203 CG GLN 81 -21.552 -8.546 9.623 1.00 0.00 C +ATOM 1204 CD GLN 81 -22.355 -7.278 9.864 1.00 0.00 C +ATOM 1205 NE2 GLN 81 -22.542 -6.486 8.826 1.00 0.00 N +ATOM 1206 OE1 GLN 81 -22.749 -6.809 10.932 1.00 0.00 O +ATOM 1207 H GLN 81 -23.957 -11.986 9.404 1.00 0.00 H +ATOM 1208 HA GLN 81 -24.356 -9.157 8.628 1.00 0.00 H +ATOM 1209 HB2 GLN 81 -23.053 -9.846 10.648 1.00 0.00 H +ATOM 1210 HB3 GLN 81 -21.924 -10.689 9.610 1.00 0.00 H +ATOM 1211 HG2 GLN 81 -20.830 -8.519 10.439 1.00 0.00 H +ATOM 1212 HG3 GLN 81 -21.081 -8.603 8.642 1.00 0.00 H +ATOM 1213 HE21 GLN 81 -23.214 -5.738 8.943 1.00 0.00 H +ATOM 1214 HE22 GLN 81 -22.068 -6.605 7.938 1.00 0.00 H +ATOM 1215 N MET 82 -23.141 -8.784 6.394 1.00 0.00 N +ATOM 1216 CA MET 82 -22.483 -8.632 5.127 1.00 0.00 C +ATOM 1217 C MET 82 -21.133 -7.951 5.228 1.00 0.00 C +ATOM 1218 O MET 82 -20.970 -7.178 6.134 1.00 0.00 O +ATOM 1219 CB MET 82 -23.442 -7.781 4.226 1.00 0.00 C +ATOM 1220 CG MET 82 -23.051 -7.565 2.798 1.00 0.00 C +ATOM 1221 SD MET 82 -24.254 -6.568 1.829 1.00 0.00 S +ATOM 1222 CE MET 82 -24.369 -4.973 2.751 1.00 0.00 C +ATOM 1223 H MET 82 -23.668 -8.022 6.803 1.00 0.00 H +ATOM 1224 HA MET 82 -22.387 -9.645 4.735 1.00 0.00 H +ATOM 1225 HB2 MET 82 -24.413 -8.276 4.207 1.00 0.00 H +ATOM 1226 HB3 MET 82 -23.609 -6.784 4.634 1.00 0.00 H +ATOM 1227 HG2 MET 82 -22.096 -7.051 2.689 1.00 0.00 H +ATOM 1228 HG3 MET 82 -22.831 -8.512 2.305 1.00 0.00 H +ATOM 1229 HE1 MET 82 -24.779 -5.132 3.757 1.00 0.00 H +ATOM 1230 HE2 MET 82 -23.338 -4.609 2.841 1.00 0.00 H +ATOM 1231 HE3 MET 82 -24.964 -4.207 2.240 1.00 0.00 H +ATOM 1232 N ARG 83 -20.295 -8.000 4.188 1.00 0.00 N +ATOM 1233 CA ARG 83 -19.247 -7.098 3.773 1.00 0.00 C +ATOM 1234 C ARG 83 -19.328 -6.905 2.208 1.00 0.00 C +ATOM 1235 O ARG 83 -20.011 -7.674 1.561 1.00 0.00 O +ATOM 1236 CB ARG 83 -17.812 -7.494 4.189 1.00 0.00 C +ATOM 1237 CG ARG 83 -17.777 -7.371 5.674 1.00 0.00 C +ATOM 1238 CD ARG 83 -16.318 -7.413 6.151 1.00 0.00 C +ATOM 1239 NE ARG 83 -16.098 -7.512 7.614 1.00 0.00 N +ATOM 1240 CZ ARG 83 -15.021 -7.127 8.243 1.00 0.00 C +ATOM 1241 NH1 ARG 83 -14.003 -6.620 7.676 1.00 0.00 N1+ +ATOM 1242 NH2 ARG 83 -15.008 -7.265 9.496 1.00 0.00 N +ATOM 1243 H ARG 83 -20.524 -8.735 3.529 1.00 0.00 H +ATOM 1244 HA ARG 83 -19.509 -6.082 4.066 1.00 0.00 H +ATOM 1245 HB2 ARG 83 -17.542 -8.494 3.852 1.00 0.00 H +ATOM 1246 HB3 ARG 83 -17.136 -6.755 3.759 1.00 0.00 H +ATOM 1247 HG2 ARG 83 -18.181 -6.461 6.118 1.00 0.00 H +ATOM 1248 HG3 ARG 83 -18.315 -8.228 6.079 1.00 0.00 H +ATOM 1249 HD2 ARG 83 -15.849 -8.299 5.720 1.00 0.00 H +ATOM 1250 HD3 ARG 83 -15.851 -6.536 5.702 1.00 0.00 H +ATOM 1251 HE ARG 83 -16.892 -7.873 8.124 1.00 0.00 H +ATOM 1252 HH11 ARG 83 -13.803 -6.711 6.690 1.00 0.00 H +ATOM 1253 HH12 ARG 83 -13.231 -6.375 8.279 1.00 0.00 H +ATOM 1254 HH21 ARG 83 -15.691 -7.908 9.871 1.00 0.00 H +ATOM 1255 HH22 ARG 83 -14.112 -7.419 9.935 1.00 0.00 H +ATOM 1256 N ILE 84 -18.644 -5.908 1.572 1.00 0.00 N +ATOM 1257 CA ILE 84 -18.824 -5.406 0.172 1.00 0.00 C +ATOM 1258 C ILE 84 -17.510 -5.303 -0.599 1.00 0.00 C +ATOM 1259 O ILE 84 -16.554 -4.703 -0.079 1.00 0.00 O +ATOM 1260 CB ILE 84 -19.566 -4.060 0.256 1.00 0.00 C +ATOM 1261 CG1 ILE 84 -20.814 -4.094 1.124 1.00 0.00 C +ATOM 1262 CG2 ILE 84 -19.844 -3.726 -1.184 1.00 0.00 C +ATOM 1263 CD1 ILE 84 -21.321 -2.796 1.726 1.00 0.00 C +ATOM 1264 H ILE 84 -18.017 -5.331 2.120 1.00 0.00 H +ATOM 1265 HA ILE 84 -19.426 -6.157 -0.339 1.00 0.00 H +ATOM 1266 HB ILE 84 -18.971 -3.289 0.746 1.00 0.00 H +ATOM 1267 HG12 ILE 84 -21.663 -4.528 0.596 1.00 0.00 H +ATOM 1268 HG13 ILE 84 -20.692 -4.671 2.041 1.00 0.00 H +ATOM 1269 HG21 ILE 84 -20.215 -4.529 -1.822 1.00 0.00 H +ATOM 1270 HG22 ILE 84 -18.923 -3.320 -1.603 1.00 0.00 H +ATOM 1271 HG23 ILE 84 -20.553 -2.902 -1.264 1.00 0.00 H +ATOM 1272 HD11 ILE 84 -20.623 -2.468 2.496 1.00 0.00 H +ATOM 1273 HD12 ILE 84 -22.328 -2.847 2.139 1.00 0.00 H +ATOM 1274 HD13 ILE 84 -21.544 -2.110 0.909 1.00 0.00 H +ATOM 1275 N ARG 85 -17.455 -5.661 -1.885 1.00 0.00 N +ATOM 1276 CA ARG 85 -16.260 -5.482 -2.787 1.00 0.00 C +ATOM 1277 C ARG 85 -16.568 -5.010 -4.169 1.00 0.00 C +ATOM 1278 O ARG 85 -17.453 -5.573 -4.840 1.00 0.00 O +ATOM 1279 CB ARG 85 -15.467 -6.794 -2.867 1.00 0.00 C +ATOM 1280 CG ARG 85 -14.394 -6.818 -3.957 1.00 0.00 C +ATOM 1281 CD ARG 85 -13.353 -7.965 -3.713 1.00 0.00 C +ATOM 1282 NE ARG 85 -13.977 -9.264 -3.992 1.00 0.00 N +ATOM 1283 CZ ARG 85 -13.587 -10.384 -3.413 1.00 0.00 C +ATOM 1284 NH1 ARG 85 -12.582 -10.578 -2.652 1.00 0.00 N1+ +ATOM 1285 NH2 ARG 85 -14.267 -11.446 -3.705 1.00 0.00 N +ATOM 1286 H ARG 85 -18.202 -6.167 -2.346 1.00 0.00 H +ATOM 1287 HA ARG 85 -15.571 -4.782 -2.313 1.00 0.00 H +ATOM 1288 HB2 ARG 85 -15.033 -6.985 -1.886 1.00 0.00 H +ATOM 1289 HB3 ARG 85 -16.277 -7.489 -3.091 1.00 0.00 H +ATOM 1290 HG2 ARG 85 -14.830 -6.952 -4.946 1.00 0.00 H +ATOM 1291 HG3 ARG 85 -13.798 -5.905 -3.976 1.00 0.00 H +ATOM 1292 HD2 ARG 85 -12.586 -7.788 -4.467 1.00 0.00 H +ATOM 1293 HD3 ARG 85 -13.001 -7.817 -2.693 1.00 0.00 H +ATOM 1294 HE ARG 85 -14.707 -9.238 -4.690 1.00 0.00 H +ATOM 1295 HH11 ARG 85 -11.897 -9.837 -2.633 1.00 0.00 H +ATOM 1296 HH12 ARG 85 -12.470 -11.522 -2.309 1.00 0.00 H +ATOM 1297 HH21 ARG 85 -15.080 -11.396 -4.302 1.00 0.00 H +ATOM 1298 HH22 ARG 85 -13.866 -12.360 -3.553 1.00 0.00 H +ATOM 1299 N SER 86 -15.962 -3.871 -4.570 1.00 0.00 N +ATOM 1300 CA SER 86 -15.949 -3.199 -5.812 1.00 0.00 C +ATOM 1301 C SER 86 -14.594 -3.462 -6.575 1.00 0.00 C +ATOM 1302 O SER 86 -14.542 -3.152 -7.739 1.00 0.00 O +ATOM 1303 CB SER 86 -15.981 -1.738 -5.593 1.00 0.00 C +ATOM 1304 OG SER 86 -15.097 -1.165 -4.667 1.00 0.00 O +ATOM 1305 H SER 86 -15.246 -3.566 -3.922 1.00 0.00 H +ATOM 1306 HA SER 86 -16.779 -3.487 -6.457 1.00 0.00 H +ATOM 1307 HB2 SER 86 -15.743 -1.222 -6.523 1.00 0.00 H +ATOM 1308 HB3 SER 86 -17.030 -1.652 -5.308 1.00 0.00 H +ATOM 1309 HG SER 86 -14.195 -1.261 -4.981 1.00 0.00 H +ATOM 1310 N GLY 87 -13.582 -3.963 -5.890 1.00 0.00 N +ATOM 1311 CA GLY 87 -12.249 -4.160 -6.483 1.00 0.00 C +ATOM 1312 C GLY 87 -11.244 -4.881 -5.582 1.00 0.00 C +ATOM 1313 O GLY 87 -10.574 -5.783 -6.007 1.00 0.00 O +ATOM 1314 H GLY 87 -13.552 -3.935 -4.878 1.00 0.00 H +ATOM 1315 HA2 GLY 87 -12.420 -4.743 -7.388 1.00 0.00 H +ATOM 1316 HA3 GLY 87 -11.700 -3.226 -6.602 1.00 0.00 H +ATOM 1317 N GLY 88 -11.305 -4.766 -4.213 1.00 0.00 N +ATOM 1318 CA GLY 88 -10.504 -5.505 -3.230 1.00 0.00 C +ATOM 1319 C GLY 88 -9.005 -5.047 -3.093 1.00 0.00 C +ATOM 1320 O GLY 88 -8.198 -5.733 -2.515 1.00 0.00 O +ATOM 1321 H GLY 88 -11.964 -4.073 -3.880 1.00 0.00 H +ATOM 1322 HA2 GLY 88 -11.029 -5.578 -2.278 1.00 0.00 H +ATOM 1323 HA3 GLY 88 -10.514 -6.566 -3.476 1.00 0.00 H +ATOM 1324 P1 HIF 89 -11.242 -1.187 -3.941 1.00 0.00 P +ATOM 1325 P2 HIF 89 -12.657 -2.680 -1.959 1.00 0.00 P +ATOM 1326 CA HIF 89 -7.067 -3.507 -3.745 1.00 0.00 C +ATOM 1327 N HIF 89 -8.491 -3.896 -3.693 1.00 0.00 N +ATOM 1328 C HIF 89 -6.614 -2.951 -2.381 1.00 0.00 C +ATOM 1329 N2 HIF 89 -3.963 -3.483 -5.294 1.00 0.00 N +ATOM 1330 O HIF 89 -6.571 -1.761 -2.140 1.00 0.00 O +ATOM 1331 C3 HIF 89 -6.520 -2.630 -4.997 1.00 0.00 C +ATOM 1332 N3 HIF 89 -4.307 -4.517 -7.309 1.00 0.00 N +ATOM 1333 O3 HIF 89 -12.537 -1.091 -4.687 1.00 0.00 O +ATOM 1334 C4 HIF 89 -5.324 -3.305 -5.671 1.00 0.00 C +ATOM 1335 O4 HIF 89 -10.151 -1.851 -4.666 1.00 0.00 O +ATOM 1336 C5 HIF 89 -5.472 -3.877 -6.912 1.00 0.00 C +ATOM 1337 N5 HIF 89 -4.491 4.188 -2.783 1.00 0.00 N +ATOM 1338 O5 HIF 89 -11.339 -1.973 -2.563 1.00 0.00 O +ATOM 1339 C6 HIF 89 -3.466 -4.382 -6.277 1.00 0.00 C +ATOM 1340 N6 HIF 89 -20.865 0.278 -1.339 1.00 0.00 N +ATOM 1341 O6 HIF 89 -10.646 0.236 -3.360 1.00 0.00 O +ATOM 1342 C7 HIF 89 -9.355 0.144 -2.739 1.00 0.00 C +ATOM 1343 N7 HIF 89 -3.696 5.869 -4.231 1.00 0.00 N +ATOM 1344 O7 HIF 89 -9.980 1.299 -0.791 1.00 0.00 O +ATOM 1345 C8 HIF 89 -9.122 1.343 -1.894 1.00 0.00 C +ATOM 1346 N8 HIF 89 -19.260 0.181 0.449 1.00 0.00 N +ATOM 1347 O8 HIF 89 -7.398 0.006 -0.587 1.00 0.00 O +ATOM 1348 C9 HIF 89 -7.688 1.260 -1.296 1.00 0.00 C +ATOM 1349 N9 HIF 89 -2.147 2.680 -4.943 1.00 0.00 N +ATOM 1350 O9 HIF 89 -6.858 2.500 -3.278 1.00 0.00 O +ATOM 1351 C10 HIF 89 -6.545 1.440 -2.371 1.00 0.00 C +ATOM 1352 N10 HIF 89 -20.252 -0.222 -3.472 1.00 0.00 N +ATOM 1353 O10 HIF 89 -12.260 -3.612 -0.884 1.00 0.00 O +ATOM 1354 C11 HIF 89 -5.079 1.567 -1.879 1.00 0.00 C +ATOM 1355 N11 HIF 89 -17.632 -0.944 -2.510 1.00 0.00 N +ATOM 1356 O11 HIF 89 -5.359 6.315 -2.706 1.00 0.00 O +ATOM 1357 C12 HIF 89 -16.184 -0.389 0.789 1.00 0.00 C +ATOM 1358 N12 HIF 89 -17.083 -0.662 -0.325 1.00 0.00 N +ATOM 1359 O12 HIF 89 -13.465 -3.547 -2.897 1.00 0.00 O +ATOM 1360 C13 HIF 89 -4.593 5.540 -3.221 1.00 0.00 C +ATOM 1361 N13 HIF 89 -4.039 1.859 -2.910 1.00 0.00 N +ATOM 1362 O13 HIF 89 -16.107 -1.161 3.003 1.00 0.00 O +ATOM 1363 C14 HIF 89 -20.472 0.421 -0.052 1.00 0.00 C +ATOM 1364 O14 HIF 89 -13.722 -2.448 2.463 1.00 0.00 O +ATOM 1365 C15 HIF 89 -15.961 -1.576 1.654 1.00 0.00 C +ATOM 1366 O15 HIF 89 -2.340 5.401 -5.928 1.00 0.00 O +ATOM 1367 C16 HIF 89 -14.510 -1.995 1.345 1.00 0.00 C +ATOM 1368 O16 HIF 89 -14.935 0.101 0.306 1.00 0.00 O +ATOM 1369 C17 HIF 89 -2.893 4.985 -4.955 1.00 0.00 C +ATOM 1370 O17 HIF 89 -13.350 -1.348 -1.307 1.00 0.00 O +ATOM 1371 C18 HIF 89 -18.371 -0.253 -0.447 1.00 0.00 C +ATOM 1372 C19 HIF 89 -13.900 -0.642 0.920 1.00 0.00 C +ATOM 1373 C20 HIF 89 -2.983 3.613 -4.441 1.00 0.00 C +ATOM 1374 C21 HIF 89 -18.659 -0.455 -1.788 1.00 0.00 C +ATOM 1375 C22 HIF 89 -12.787 -0.718 -0.096 1.00 0.00 C +ATOM 1376 C23 HIF 89 -2.301 1.398 -4.536 1.00 0.00 C +ATOM 1377 C24 HIF 89 -1.551 0.469 -5.316 1.00 0.00 C +ATOM 1378 C25 HIF 89 -19.914 -0.135 -2.196 1.00 0.00 C +ATOM 1379 C26 HIF 89 -1.882 -0.859 -5.355 1.00 0.00 C +ATOM 1380 C27 HIF 89 -1.203 -1.768 -6.442 1.00 0.00 C +ATOM 1381 C28 HIF 89 -2.822 -1.398 -4.400 1.00 0.00 C +ATOM 1382 C29 HIF 89 -16.724 -1.089 -1.532 1.00 0.00 C +ATOM 1383 C30 HIF 89 -3.257 -2.891 -4.215 1.00 0.00 C +ATOM 1384 C31 HIF 89 -3.445 -0.485 -3.509 1.00 0.00 C +ATOM 1385 C32 HIF 89 -3.256 0.925 -3.634 1.00 0.00 C +ATOM 1386 C33 HIF 89 -3.746 3.174 -3.259 1.00 0.00 C +ATOM 1387 H HIF 89 -9.211 -3.292 -4.073 1.00 0.00 H +ATOM 1388 H2 HIF 89 -6.511 -4.442 -3.891 1.00 0.00 H +ATOM 1389 H3 HIF 89 -7.376 -2.614 -5.683 1.00 0.00 H +ATOM 1390 H4 HIF 89 -6.369 -1.627 -4.579 1.00 0.00 H +ATOM 1391 H5 HIF 89 -6.407 -3.936 -7.452 1.00 0.00 H +ATOM 1392 H6 HIF 89 -2.474 -4.808 -6.223 1.00 0.00 H +ATOM 1393 H8 HIF 89 -3.632 6.867 -4.392 1.00 0.00 H +ATOM 1394 H9 HIF 89 -0.867 0.835 -6.076 1.00 0.00 H +ATOM 1395 H10 HIF 89 -4.209 -0.762 -2.788 1.00 0.00 H +ATOM 1396 H11 HIF 89 -5.182 2.411 -1.186 1.00 0.00 H +ATOM 1397 H12 HIF 89 -4.768 0.837 -1.121 1.00 0.00 H +ATOM 1398 H13 HIF 89 -6.522 0.537 -2.993 1.00 0.00 H +ATOM 1399 H14 HIF 89 -6.843 3.359 -2.822 1.00 0.00 H +ATOM 1400 H15 HIF 89 -7.688 2.171 -0.685 1.00 0.00 H +ATOM 1401 H16 HIF 89 -7.023 -0.566 -1.280 1.00 0.00 H +ATOM 1402 H17 HIF 89 -16.547 0.401 1.456 1.00 0.00 H +ATOM 1403 H18 HIF 89 -9.323 2.305 -2.382 1.00 0.00 H +ATOM 1404 H19 HIF 89 -10.818 1.650 -1.141 1.00 0.00 H +ATOM 1405 H20 HIF 89 -21.235 0.815 0.615 1.00 0.00 H +ATOM 1406 H21 HIF 89 -16.667 -2.395 1.468 1.00 0.00 H +ATOM 1407 H22 HIF 89 -15.825 -1.982 3.442 1.00 0.00 H +ATOM 1408 H23 HIF 89 -9.257 -0.725 -2.076 1.00 0.00 H +ATOM 1409 H24 HIF 89 -8.618 0.045 -3.545 1.00 0.00 H +ATOM 1410 H25 HIF 89 -14.437 -2.818 0.623 1.00 0.00 H +ATOM 1411 H26 HIF 89 -12.989 -2.865 1.977 1.00 0.00 H +ATOM 1412 H27 HIF 89 -13.567 -0.143 1.838 1.00 0.00 H +ATOM 1413 H28 HIF 89 -12.433 0.311 -0.235 1.00 0.00 H +ATOM 1414 H29 HIF 89 -11.968 -1.261 0.391 1.00 0.00 H +ATOM 1415 H30 HIF 89 -21.113 0.217 -3.774 1.00 0.00 H +ATOM 1416 H31 HIF 89 -19.489 -0.464 -4.092 1.00 0.00 H +ATOM 1417 H32 HIF 89 -15.721 -1.362 -1.832 1.00 0.00 H +ATOM 1418 H33 HIF 89 -0.885 -2.682 -5.926 1.00 0.00 H +ATOM 1419 H34 HIF 89 -0.293 -1.342 -6.884 1.00 0.00 H +ATOM 1420 H35 HIF 89 -1.919 -2.035 -7.229 1.00 0.00 H +ATOM 1421 H36 HIF 89 -2.327 -3.449 -4.055 1.00 0.00 H +ATOM 1422 H37 HIF 89 -3.845 -3.026 -3.299 1.00 0.00 H +ATOM 1423 N ASP 90 -6.371 -3.772 -1.422 1.00 0.00 N +ATOM 1424 CA ASP 90 -6.326 -3.433 0.031 1.00 0.00 C +ATOM 1425 C ASP 90 -5.412 -4.410 0.766 1.00 0.00 C +ATOM 1426 O ASP 90 -5.729 -5.540 0.941 1.00 0.00 O +ATOM 1427 CB ASP 90 -7.721 -3.423 0.714 1.00 0.00 C +ATOM 1428 CG ASP 90 -7.776 -2.686 1.987 1.00 0.00 C +ATOM 1429 OD1 ASP 90 -8.954 -2.372 2.309 1.00 0.00 O +ATOM 1430 OD2 ASP 90 -6.744 -2.629 2.759 1.00 0.00 O1- +ATOM 1431 H ASP 90 -6.544 -4.736 -1.682 1.00 0.00 H +ATOM 1432 HA ASP 90 -5.873 -2.443 0.096 1.00 0.00 H +ATOM 1433 HB2 ASP 90 -8.435 -3.055 -0.022 1.00 0.00 H +ATOM 1434 HB3 ASP 90 -8.171 -4.399 0.897 1.00 0.00 H +ATOM 1435 N TYR 91 -4.361 -3.766 1.340 1.00 0.00 N +ATOM 1436 CA TYR 91 -3.349 -4.397 2.164 1.00 0.00 C +ATOM 1437 C TYR 91 -3.773 -4.900 3.542 1.00 0.00 C +ATOM 1438 O TYR 91 -3.255 -5.913 3.976 1.00 0.00 O +ATOM 1439 CB TYR 91 -2.160 -3.414 2.323 1.00 0.00 C +ATOM 1440 CG TYR 91 -1.721 -2.759 1.077 1.00 0.00 C +ATOM 1441 CD1 TYR 91 -0.761 -3.402 0.258 1.00 0.00 C +ATOM 1442 CD2 TYR 91 -2.103 -1.394 0.812 1.00 0.00 C +ATOM 1443 CE1 TYR 91 -0.439 -2.764 -1.019 1.00 0.00 C +ATOM 1444 CE2 TYR 91 -1.719 -0.747 -0.367 1.00 0.00 C +ATOM 1445 CZ TYR 91 -0.902 -1.440 -1.278 1.00 0.00 C +ATOM 1446 OH TYR 91 -0.492 -0.773 -2.396 1.00 0.00 O +ATOM 1447 H TYR 91 -4.446 -2.756 1.326 1.00 0.00 H +ATOM 1448 HA TYR 91 -2.928 -5.269 1.663 1.00 0.00 H +ATOM 1449 HB2 TYR 91 -2.341 -2.654 3.083 1.00 0.00 H +ATOM 1450 HB3 TYR 91 -1.379 -4.001 2.807 1.00 0.00 H +ATOM 1451 HD1 TYR 91 -0.342 -4.364 0.514 1.00 0.00 H +ATOM 1452 HD2 TYR 91 -2.727 -0.878 1.527 1.00 0.00 H +ATOM 1453 HE1 TYR 91 0.160 -3.172 -1.820 1.00 0.00 H +ATOM 1454 HE2 TYR 91 -2.040 0.268 -0.549 1.00 0.00 H +ATOM 1455 HH TYR 91 0.439 -0.955 -2.547 1.00 0.00 H +ATOM 1456 N GLU 92 -4.763 -4.272 4.157 1.00 0.00 N +ATOM 1457 CA GLU 92 -5.316 -4.737 5.546 1.00 0.00 C +ATOM 1458 C GLU 92 -6.573 -5.591 5.368 1.00 0.00 C +ATOM 1459 O GLU 92 -6.871 -6.444 6.217 1.00 0.00 O +ATOM 1460 CB GLU 92 -5.603 -3.576 6.402 1.00 0.00 C +ATOM 1461 CG GLU 92 -4.401 -2.655 6.710 1.00 0.00 C +ATOM 1462 CD GLU 92 -3.276 -3.283 7.500 1.00 0.00 C +ATOM 1463 OE1 GLU 92 -2.181 -3.359 6.953 1.00 0.00 O +ATOM 1464 OE2 GLU 92 -3.365 -3.453 8.740 1.00 0.00 O1- +ATOM 1465 H GLU 92 -5.171 -3.451 3.726 1.00 0.00 H +ATOM 1466 HA GLU 92 -4.605 -5.370 6.078 1.00 0.00 H +ATOM 1467 HB2 GLU 92 -6.332 -2.911 5.938 1.00 0.00 H +ATOM 1468 HB3 GLU 92 -6.064 -3.944 7.319 1.00 0.00 H +ATOM 1469 HG2 GLU 92 -3.999 -2.503 5.708 1.00 0.00 H +ATOM 1470 HG3 GLU 92 -4.705 -1.760 7.252 1.00 0.00 H +ATOM 1471 N GLY 93 -7.166 -5.567 4.169 1.00 0.00 N +ATOM 1472 CA GLY 93 -8.092 -6.518 3.591 1.00 0.00 C +ATOM 1473 C GLY 93 -9.607 -6.389 3.962 1.00 0.00 C +ATOM 1474 O GLY 93 -10.341 -7.359 4.030 1.00 0.00 O +ATOM 1475 H GLY 93 -6.799 -4.909 3.492 1.00 0.00 H +ATOM 1476 HA2 GLY 93 -8.019 -6.394 2.511 1.00 0.00 H +ATOM 1477 HA3 GLY 93 -7.840 -7.563 3.773 1.00 0.00 H +ATOM 1478 N LEU 94 -10.062 -5.100 4.215 1.00 0.00 N +ATOM 1479 CA LEU 94 -11.252 -4.902 4.987 1.00 0.00 C +ATOM 1480 C LEU 94 -12.472 -5.568 4.320 1.00 0.00 C +ATOM 1481 O LEU 94 -13.335 -6.057 5.072 1.00 0.00 O +ATOM 1482 CB LEU 94 -11.601 -3.437 5.306 1.00 0.00 C +ATOM 1483 CG LEU 94 -10.411 -2.663 6.025 1.00 0.00 C +ATOM 1484 CD1 LEU 94 -10.865 -1.361 6.762 1.00 0.00 C +ATOM 1485 CD2 LEU 94 -9.853 -3.512 7.181 1.00 0.00 C +ATOM 1486 H LEU 94 -9.396 -4.340 4.143 1.00 0.00 H +ATOM 1487 HA LEU 94 -11.036 -5.446 5.906 1.00 0.00 H +ATOM 1488 HB2 LEU 94 -11.974 -2.949 4.405 1.00 0.00 H +ATOM 1489 HB3 LEU 94 -12.490 -3.572 5.922 1.00 0.00 H +ATOM 1490 HG LEU 94 -9.613 -2.397 5.331 1.00 0.00 H +ATOM 1491 HD11 LEU 94 -10.015 -0.955 7.311 1.00 0.00 H +ATOM 1492 HD12 LEU 94 -11.653 -1.585 7.481 1.00 0.00 H +ATOM 1493 HD13 LEU 94 -11.199 -0.709 5.955 1.00 0.00 H +ATOM 1494 HD21 LEU 94 -9.013 -3.015 7.664 1.00 0.00 H +ATOM 1495 HD22 LEU 94 -10.614 -3.756 7.923 1.00 0.00 H +ATOM 1496 HD23 LEU 94 -9.424 -4.448 6.825 1.00 0.00 H +ATOM 1497 N SER 95 -12.446 -5.649 2.961 1.00 0.00 N +ATOM 1498 CA SER 95 -13.607 -6.216 2.297 1.00 0.00 C +ATOM 1499 C SER 95 -13.620 -7.815 2.329 1.00 0.00 C +ATOM 1500 O SER 95 -14.664 -8.481 2.246 1.00 0.00 O +ATOM 1501 CB SER 95 -13.824 -5.813 0.852 1.00 0.00 C +ATOM 1502 OG SER 95 -12.617 -6.025 0.077 1.00 0.00 O +ATOM 1503 H SER 95 -11.819 -5.058 2.428 1.00 0.00 H +ATOM 1504 HA SER 95 -14.430 -5.893 2.933 1.00 0.00 H +ATOM 1505 HB2 SER 95 -14.719 -6.268 0.428 1.00 0.00 H +ATOM 1506 HB3 SER 95 -13.978 -4.735 0.905 1.00 0.00 H +ATOM 1507 HG SER 95 -12.414 -5.248 -0.448 1.00 0.00 H +ATOM 1508 N TYR 96 -12.419 -8.339 2.047 1.00 0.00 N +ATOM 1509 CA TYR 96 -12.230 -9.744 1.620 1.00 0.00 C +ATOM 1510 C TYR 96 -11.886 -10.652 2.799 1.00 0.00 C +ATOM 1511 O TYR 96 -12.115 -11.860 2.784 1.00 0.00 O +ATOM 1512 CB TYR 96 -11.261 -9.822 0.444 1.00 0.00 C +ATOM 1513 CG TYR 96 -9.853 -9.402 0.717 1.00 0.00 C +ATOM 1514 CD1 TYR 96 -9.024 -10.157 1.538 1.00 0.00 C +ATOM 1515 CD2 TYR 96 -9.330 -8.208 0.025 1.00 0.00 C +ATOM 1516 CE1 TYR 96 -7.705 -9.724 1.762 1.00 0.00 C +ATOM 1517 CE2 TYR 96 -8.013 -7.790 0.269 1.00 0.00 C +ATOM 1518 CZ TYR 96 -7.222 -8.532 1.186 1.00 0.00 C +ATOM 1519 OH TYR 96 -5.958 -8.080 1.500 1.00 0.00 O +ATOM 1520 H TYR 96 -11.640 -7.695 2.110 1.00 0.00 H +ATOM 1521 HA TYR 96 -13.219 -10.028 1.261 1.00 0.00 H +ATOM 1522 HB2 TYR 96 -11.233 -10.858 0.106 1.00 0.00 H +ATOM 1523 HB3 TYR 96 -11.598 -9.103 -0.302 1.00 0.00 H +ATOM 1524 HD1 TYR 96 -9.410 -11.030 2.043 1.00 0.00 H +ATOM 1525 HD2 TYR 96 -9.887 -7.653 -0.716 1.00 0.00 H +ATOM 1526 HE1 TYR 96 -7.060 -10.222 2.471 1.00 0.00 H +ATOM 1527 HE2 TYR 96 -7.622 -6.929 -0.254 1.00 0.00 H +ATOM 1528 HH TYR 96 -5.906 -7.137 1.332 1.00 0.00 H +ATOM 1529 N GLN 97 -11.507 -10.112 3.958 1.00 0.00 N +ATOM 1530 CA GLN 97 -11.419 -10.813 5.249 1.00 0.00 C +ATOM 1531 C GLN 97 -12.132 -10.053 6.417 1.00 0.00 C +ATOM 1532 O GLN 97 -12.509 -8.905 6.271 1.00 0.00 O +ATOM 1533 CB GLN 97 -9.878 -11.017 5.593 1.00 0.00 C +ATOM 1534 CG GLN 97 -8.908 -9.824 5.797 1.00 0.00 C +ATOM 1535 CD GLN 97 -7.787 -10.043 6.799 1.00 0.00 C +ATOM 1536 NE2 GLN 97 -7.067 -9.036 7.229 1.00 0.00 N +ATOM 1537 OE1 GLN 97 -7.518 -11.113 7.394 1.00 0.00 O +ATOM 1538 H GLN 97 -11.394 -9.113 4.079 1.00 0.00 H +ATOM 1539 HA GLN 97 -11.931 -11.775 5.249 1.00 0.00 H +ATOM 1540 HB2 GLN 97 -9.810 -11.623 6.496 1.00 0.00 H +ATOM 1541 HB3 GLN 97 -9.486 -11.699 4.839 1.00 0.00 H +ATOM 1542 HG2 GLN 97 -8.621 -9.503 4.795 1.00 0.00 H +ATOM 1543 HG3 GLN 97 -9.538 -9.053 6.240 1.00 0.00 H +ATOM 1544 HE21 GLN 97 -6.215 -9.373 7.661 1.00 0.00 H +ATOM 1545 HE22 GLN 97 -7.155 -8.149 6.749 1.00 0.00 H +ATOM 1546 N SER 98 -12.374 -10.826 7.473 1.00 0.00 N +ATOM 1547 CA SER 98 -13.158 -10.446 8.642 1.00 0.00 C +ATOM 1548 C SER 98 -12.709 -11.237 9.864 1.00 0.00 C +ATOM 1549 O SER 98 -12.472 -12.436 9.746 1.00 0.00 O +ATOM 1550 CB SER 98 -14.652 -10.669 8.372 1.00 0.00 C +ATOM 1551 OG SER 98 -15.442 -10.304 9.486 1.00 0.00 O +ATOM 1552 H SER 98 -12.059 -11.789 7.463 1.00 0.00 H +ATOM 1553 HA SER 98 -12.997 -9.399 8.897 1.00 0.00 H +ATOM 1554 HB2 SER 98 -14.940 -10.015 7.549 1.00 0.00 H +ATOM 1555 HB3 SER 98 -14.881 -11.710 8.145 1.00 0.00 H +ATOM 1556 HG SER 98 -16.029 -11.051 9.622 1.00 0.00 H +ATOM 1557 N SER 99 -12.802 -10.577 11.014 1.00 0.00 N +ATOM 1558 CA SER 99 -12.688 -11.115 12.396 1.00 0.00 C +ATOM 1559 C SER 99 -14.079 -11.828 12.799 1.00 0.00 C +ATOM 1560 O SER 99 -13.947 -12.665 13.641 1.00 0.00 O +ATOM 1561 CB SER 99 -12.390 -9.931 13.363 1.00 0.00 C +ATOM 1562 OG SER 99 -13.453 -8.978 13.515 1.00 0.00 O +ATOM 1563 H SER 99 -12.942 -9.581 10.896 1.00 0.00 H +ATOM 1564 HA SER 99 -11.970 -11.931 12.480 1.00 0.00 H +ATOM 1565 HB2 SER 99 -12.197 -10.450 14.302 1.00 0.00 H +ATOM 1566 HB3 SER 99 -11.467 -9.470 13.010 1.00 0.00 H +ATOM 1567 HG SER 99 -13.342 -8.402 12.755 1.00 0.00 H +ATOM 1568 N VAL 100 -15.203 -11.671 12.066 1.00 0.00 N +ATOM 1569 CA VAL 100 -16.496 -12.365 12.487 1.00 0.00 C +ATOM 1570 C VAL 100 -17.030 -13.173 11.251 1.00 0.00 C +ATOM 1571 O VAL 100 -16.618 -12.828 10.086 1.00 0.00 O +ATOM 1572 CB VAL 100 -17.582 -11.305 12.862 1.00 0.00 C +ATOM 1573 CG1 VAL 100 -16.865 -10.354 13.925 1.00 0.00 C +ATOM 1574 CG2 VAL 100 -18.269 -10.418 11.802 1.00 0.00 C +ATOM 1575 H VAL 100 -15.279 -10.875 11.444 1.00 0.00 H +ATOM 1576 HA VAL 100 -16.418 -13.146 13.244 1.00 0.00 H +ATOM 1577 HB VAL 100 -18.429 -11.802 13.333 1.00 0.00 H +ATOM 1578 HG11 VAL 100 -17.687 -9.878 14.459 1.00 0.00 H +ATOM 1579 HG12 VAL 100 -16.164 -10.885 14.569 1.00 0.00 H +ATOM 1580 HG13 VAL 100 -16.311 -9.587 13.384 1.00 0.00 H +ATOM 1581 HG21 VAL 100 -18.753 -11.038 11.048 1.00 0.00 H +ATOM 1582 HG22 VAL 100 -17.472 -9.915 11.255 1.00 0.00 H +ATOM 1583 HG23 VAL 100 -18.986 -9.764 12.298 1.00 0.00 H +ATOM 1584 N PRO 101 -17.971 -14.185 11.476 1.00 0.00 N +ATOM 1585 CA PRO 101 -18.589 -14.904 10.313 1.00 0.00 C +ATOM 1586 C PRO 101 -19.356 -13.977 9.339 1.00 0.00 C +ATOM 1587 O PRO 101 -20.282 -13.344 9.775 1.00 0.00 O +ATOM 1588 CB PRO 101 -19.474 -15.907 10.948 1.00 0.00 C +ATOM 1589 CG PRO 101 -19.005 -16.142 12.392 1.00 0.00 C +ATOM 1590 CD PRO 101 -18.573 -14.717 12.738 1.00 0.00 C +ATOM 1591 HA PRO 101 -17.864 -15.458 9.717 1.00 0.00 H +ATOM 1592 HB2 PRO 101 -20.478 -15.491 10.859 1.00 0.00 H +ATOM 1593 HB3 PRO 101 -19.458 -16.819 10.353 1.00 0.00 H +ATOM 1594 HG2 PRO 101 -19.845 -16.540 12.961 1.00 0.00 H +ATOM 1595 HG3 PRO 101 -18.100 -16.742 12.481 1.00 0.00 H +ATOM 1596 HD2 PRO 101 -19.489 -14.203 13.055 1.00 0.00 H +ATOM 1597 HD3 PRO 101 -17.879 -14.883 13.571 1.00 0.00 H +ATOM 1598 N PHE 102 -18.984 -13.993 8.028 1.00 0.00 N +ATOM 1599 CA PHE 102 -19.582 -13.157 7.010 1.00 0.00 C +ATOM 1600 C PHE 102 -19.661 -13.767 5.635 1.00 0.00 C +ATOM 1601 O PHE 102 -19.013 -14.716 5.301 1.00 0.00 O +ATOM 1602 CB PHE 102 -18.764 -11.894 6.856 1.00 0.00 C +ATOM 1603 CG PHE 102 -17.373 -11.890 6.181 1.00 0.00 C +ATOM 1604 CD1 PHE 102 -16.374 -12.821 6.602 1.00 0.00 C +ATOM 1605 CD2 PHE 102 -17.184 -11.036 5.046 1.00 0.00 C +ATOM 1606 CE1 PHE 102 -15.165 -12.812 5.825 1.00 0.00 C +ATOM 1607 CE2 PHE 102 -15.928 -10.927 4.431 1.00 0.00 C +ATOM 1608 CZ PHE 102 -14.946 -11.887 4.805 1.00 0.00 C +ATOM 1609 H PHE 102 -18.260 -14.610 7.680 1.00 0.00 H +ATOM 1610 HA PHE 102 -20.614 -12.892 7.239 1.00 0.00 H +ATOM 1611 HB2 PHE 102 -19.372 -11.119 6.391 1.00 0.00 H +ATOM 1612 HB3 PHE 102 -18.533 -11.532 7.858 1.00 0.00 H +ATOM 1613 HD1 PHE 102 -16.459 -13.362 7.533 1.00 0.00 H +ATOM 1614 HD2 PHE 102 -17.999 -10.436 4.668 1.00 0.00 H +ATOM 1615 HE1 PHE 102 -14.317 -13.446 6.038 1.00 0.00 H +ATOM 1616 HE2 PHE 102 -15.667 -10.296 3.594 1.00 0.00 H +ATOM 1617 HZ PHE 102 -14.077 -12.087 4.197 1.00 0.00 H +ATOM 1618 N PHE 103 -20.362 -12.975 4.791 1.00 0.00 N +ATOM 1619 CA PHE 103 -20.493 -13.058 3.319 1.00 0.00 C +ATOM 1620 C PHE 103 -20.075 -11.793 2.652 1.00 0.00 C +ATOM 1621 O PHE 103 -20.015 -10.684 3.193 1.00 0.00 O +ATOM 1622 CB PHE 103 -21.934 -13.391 2.900 1.00 0.00 C +ATOM 1623 CG PHE 103 -23.024 -12.266 3.124 1.00 0.00 C +ATOM 1624 CD1 PHE 103 -23.718 -12.281 4.335 1.00 0.00 C +ATOM 1625 CD2 PHE 103 -23.405 -11.455 2.037 1.00 0.00 C +ATOM 1626 CE1 PHE 103 -24.794 -11.390 4.479 1.00 0.00 C +ATOM 1627 CE2 PHE 103 -24.489 -10.629 2.145 1.00 0.00 C +ATOM 1628 CZ PHE 103 -25.141 -10.555 3.381 1.00 0.00 C +ATOM 1629 H PHE 103 -20.838 -12.141 5.114 1.00 0.00 H +ATOM 1630 HA PHE 103 -19.863 -13.920 3.098 1.00 0.00 H +ATOM 1631 HB2 PHE 103 -21.937 -13.607 1.831 1.00 0.00 H +ATOM 1632 HB3 PHE 103 -22.226 -14.204 3.565 1.00 0.00 H +ATOM 1633 HD1 PHE 103 -23.327 -12.915 5.117 1.00 0.00 H +ATOM 1634 HD2 PHE 103 -22.762 -11.409 1.171 1.00 0.00 H +ATOM 1635 HE1 PHE 103 -25.282 -11.310 5.439 1.00 0.00 H +ATOM 1636 HE2 PHE 103 -24.813 -9.975 1.348 1.00 0.00 H +ATOM 1637 HZ PHE 103 -25.924 -9.835 3.564 1.00 0.00 H +ATOM 1638 N ILE 104 -19.591 -11.917 1.396 1.00 0.00 N +ATOM 1639 CA ILE 104 -19.142 -10.845 0.486 1.00 0.00 C +ATOM 1640 C ILE 104 -20.238 -10.628 -0.525 1.00 0.00 C +ATOM 1641 O ILE 104 -20.674 -11.611 -1.142 1.00 0.00 O +ATOM 1642 CB ILE 104 -17.786 -11.212 -0.201 1.00 0.00 C +ATOM 1643 CG1 ILE 104 -16.832 -11.439 0.958 1.00 0.00 C +ATOM 1644 CG2 ILE 104 -17.340 -9.969 -1.071 1.00 0.00 C +ATOM 1645 CD1 ILE 104 -15.326 -11.603 0.506 1.00 0.00 C +ATOM 1646 H ILE 104 -19.516 -12.851 1.011 1.00 0.00 H +ATOM 1647 HA ILE 104 -18.979 -9.924 1.046 1.00 0.00 H +ATOM 1648 HB ILE 104 -17.870 -12.166 -0.721 1.00 0.00 H +ATOM 1649 HG12 ILE 104 -16.812 -10.539 1.572 1.00 0.00 H +ATOM 1650 HG13 ILE 104 -17.104 -12.304 1.562 1.00 0.00 H +ATOM 1651 HG21 ILE 104 -18.074 -9.781 -1.855 1.00 0.00 H +ATOM 1652 HG22 ILE 104 -16.413 -10.317 -1.528 1.00 0.00 H +ATOM 1653 HG23 ILE 104 -17.513 -9.105 -0.430 1.00 0.00 H +ATOM 1654 HD11 ILE 104 -15.147 -12.424 -0.189 1.00 0.00 H +ATOM 1655 HD12 ILE 104 -14.719 -11.700 1.407 1.00 0.00 H +ATOM 1656 HD13 ILE 104 -14.934 -10.682 0.074 1.00 0.00 H +ATOM 1657 N LEU 105 -20.757 -9.360 -0.685 1.00 0.00 N +ATOM 1658 CA LEU 105 -21.440 -8.856 -1.818 1.00 0.00 C +ATOM 1659 C LEU 105 -20.310 -8.536 -2.796 1.00 0.00 C +ATOM 1660 O LEU 105 -19.733 -7.492 -2.644 1.00 0.00 O +ATOM 1661 CB LEU 105 -22.429 -7.786 -1.314 1.00 0.00 C +ATOM 1662 CG LEU 105 -23.083 -6.977 -2.445 1.00 0.00 C +ATOM 1663 CD1 LEU 105 -24.044 -7.909 -3.306 1.00 0.00 C +ATOM 1664 CD2 LEU 105 -23.911 -5.973 -1.748 1.00 0.00 C +ATOM 1665 H LEU 105 -20.314 -8.653 -0.110 1.00 0.00 H +ATOM 1666 HA LEU 105 -21.958 -9.700 -2.272 1.00 0.00 H +ATOM 1667 HB2 LEU 105 -23.167 -8.332 -0.725 1.00 0.00 H +ATOM 1668 HB3 LEU 105 -21.929 -7.092 -0.638 1.00 0.00 H +ATOM 1669 HG LEU 105 -22.376 -6.531 -3.145 1.00 0.00 H +ATOM 1670 HD11 LEU 105 -24.653 -7.295 -3.969 1.00 0.00 H +ATOM 1671 HD12 LEU 105 -24.746 -8.385 -2.621 1.00 0.00 H +ATOM 1672 HD13 LEU 105 -23.450 -8.695 -3.773 1.00 0.00 H +ATOM 1673 HD21 LEU 105 -24.550 -5.431 -2.445 1.00 0.00 H +ATOM 1674 HD22 LEU 105 -24.478 -6.489 -0.974 1.00 0.00 H +ATOM 1675 HD23 LEU 105 -23.315 -5.212 -1.246 1.00 0.00 H +ATOM 1676 N ASP 106 -20.125 -9.428 -3.821 1.00 0.00 N +ATOM 1677 CA ASP 106 -18.961 -9.262 -4.666 1.00 0.00 C +ATOM 1678 C ASP 106 -19.325 -8.509 -5.972 1.00 0.00 C +ATOM 1679 O ASP 106 -19.468 -9.109 -7.046 1.00 0.00 O +ATOM 1680 CB ASP 106 -18.368 -10.701 -4.892 1.00 0.00 C +ATOM 1681 CG ASP 106 -16.952 -10.615 -5.403 1.00 0.00 C +ATOM 1682 OD1 ASP 106 -16.300 -11.620 -5.744 1.00 0.00 O +ATOM 1683 OD2 ASP 106 -16.345 -9.549 -5.385 1.00 0.00 O1- +ATOM 1684 H ASP 106 -20.789 -10.185 -3.932 1.00 0.00 H +ATOM 1685 HA ASP 106 -18.203 -8.742 -4.081 1.00 0.00 H +ATOM 1686 HB2 ASP 106 -18.216 -11.228 -3.950 1.00 0.00 H +ATOM 1687 HB3 ASP 106 -19.046 -11.313 -5.487 1.00 0.00 H +ATOM 1688 N LEU 107 -19.730 -7.268 -5.842 1.00 0.00 N +ATOM 1689 CA LEU 107 -20.395 -6.441 -6.864 1.00 0.00 C +ATOM 1690 C LEU 107 -19.448 -5.958 -7.923 1.00 0.00 C +ATOM 1691 O LEU 107 -19.995 -5.210 -8.775 1.00 0.00 O +ATOM 1692 CB LEU 107 -21.338 -5.438 -6.242 1.00 0.00 C +ATOM 1693 CG LEU 107 -20.587 -4.422 -5.272 1.00 0.00 C +ATOM 1694 CD1 LEU 107 -19.550 -3.454 -5.881 1.00 0.00 C +ATOM 1695 CD2 LEU 107 -21.732 -3.624 -4.706 1.00 0.00 C +ATOM 1696 H LEU 107 -19.628 -6.931 -4.893 1.00 0.00 H +ATOM 1697 HA LEU 107 -20.970 -7.148 -7.461 1.00 0.00 H +ATOM 1698 HB2 LEU 107 -21.809 -4.893 -7.061 1.00 0.00 H +ATOM 1699 HB3 LEU 107 -22.041 -6.088 -5.722 1.00 0.00 H +ATOM 1700 HG LEU 107 -20.090 -4.956 -4.462 1.00 0.00 H +ATOM 1701 HD11 LEU 107 -18.714 -4.088 -6.176 1.00 0.00 H +ATOM 1702 HD12 LEU 107 -19.143 -2.675 -5.237 1.00 0.00 H +ATOM 1703 HD13 LEU 107 -20.043 -2.891 -6.673 1.00 0.00 H +ATOM 1704 HD21 LEU 107 -22.500 -4.317 -4.362 1.00 0.00 H +ATOM 1705 HD22 LEU 107 -21.310 -3.041 -3.887 1.00 0.00 H +ATOM 1706 HD23 LEU 107 -22.192 -3.030 -5.496 1.00 0.00 H +ATOM 1707 N ARG 108 -18.173 -6.389 -7.961 1.00 0.00 N +ATOM 1708 CA ARG 108 -17.336 -6.173 -9.165 1.00 0.00 C +ATOM 1709 C ARG 108 -17.941 -6.463 -10.526 1.00 0.00 C +ATOM 1710 O ARG 108 -17.534 -5.836 -11.507 1.00 0.00 O +ATOM 1711 CB ARG 108 -16.224 -7.137 -8.993 1.00 0.00 C +ATOM 1712 CG ARG 108 -15.243 -6.590 -7.953 1.00 0.00 C +ATOM 1713 CD ARG 108 -14.016 -7.584 -7.826 1.00 0.00 C +ATOM 1714 NE ARG 108 -14.471 -8.911 -7.449 1.00 0.00 N +ATOM 1715 CZ ARG 108 -13.663 -9.963 -7.356 1.00 0.00 C +ATOM 1716 NH1 ARG 108 -12.443 -9.931 -7.768 1.00 0.00 N1+ +ATOM 1717 NH2 ARG 108 -14.159 -11.129 -7.192 1.00 0.00 N +ATOM 1718 H ARG 108 -17.783 -6.793 -7.118 1.00 0.00 H +ATOM 1719 HA ARG 108 -16.807 -5.231 -9.309 1.00 0.00 H +ATOM 1720 HB2 ARG 108 -16.577 -8.132 -8.722 1.00 0.00 H +ATOM 1721 HB3 ARG 108 -15.730 -7.237 -9.959 1.00 0.00 H +ATOM 1722 HG2 ARG 108 -14.990 -5.563 -8.217 1.00 0.00 H +ATOM 1723 HG3 ARG 108 -15.827 -6.603 -7.033 1.00 0.00 H +ATOM 1724 HD2 ARG 108 -13.458 -7.605 -8.762 1.00 0.00 H +ATOM 1725 HD3 ARG 108 -13.262 -7.143 -7.174 1.00 0.00 H +ATOM 1726 HE ARG 108 -15.403 -8.977 -7.066 1.00 0.00 H +ATOM 1727 HH11 ARG 108 -12.023 -9.042 -8.000 1.00 0.00 H +ATOM 1728 HH12 ARG 108 -11.908 -10.765 -7.964 1.00 0.00 H +ATOM 1729 HH21 ARG 108 -15.109 -11.243 -6.869 1.00 0.00 H +ATOM 1730 HH22 ARG 108 -13.559 -11.940 -7.226 1.00 0.00 H +ATOM 1731 N ASN 109 -18.999 -7.264 -10.621 1.00 0.00 N +ATOM 1732 CA ASN 109 -19.754 -7.237 -11.926 1.00 0.00 C +ATOM 1733 C ASN 109 -20.364 -5.871 -12.363 1.00 0.00 C +ATOM 1734 O ASN 109 -20.335 -5.617 -13.576 1.00 0.00 O +ATOM 1735 CB ASN 109 -20.653 -8.321 -11.793 1.00 0.00 C +ATOM 1736 CG ASN 109 -21.845 -8.017 -10.878 1.00 0.00 C +ATOM 1737 ND2 ASN 109 -22.995 -8.147 -11.415 1.00 0.00 N +ATOM 1738 OD1 ASN 109 -21.761 -7.629 -9.739 1.00 0.00 O +ATOM 1739 H ASN 109 -19.233 -7.792 -9.789 1.00 0.00 H +ATOM 1740 HA ASN 109 -19.009 -7.443 -12.694 1.00 0.00 H +ATOM 1741 HB2 ASN 109 -20.993 -8.773 -12.725 1.00 0.00 H +ATOM 1742 HB3 ASN 109 -20.181 -9.197 -11.347 1.00 0.00 H +ATOM 1743 HD21 ASN 109 -23.160 -8.543 -12.333 1.00 0.00 H +ATOM 1744 HD22 ASN 109 -23.817 -7.702 -11.025 1.00 0.00 H +ATOM 1745 N LEU 110 -20.875 -5.054 -11.452 1.00 0.00 N +ATOM 1746 CA LEU 110 -21.565 -3.789 -11.788 1.00 0.00 C +ATOM 1747 C LEU 110 -20.503 -2.675 -12.085 1.00 0.00 C +ATOM 1748 O LEU 110 -19.916 -2.164 -11.211 1.00 0.00 O +ATOM 1749 CB LEU 110 -22.663 -3.286 -10.871 1.00 0.00 C +ATOM 1750 CG LEU 110 -23.719 -4.394 -10.476 1.00 0.00 C +ATOM 1751 CD1 LEU 110 -24.651 -3.919 -9.399 1.00 0.00 C +ATOM 1752 CD2 LEU 110 -24.436 -4.939 -11.717 1.00 0.00 C +ATOM 1753 H LEU 110 -20.624 -5.231 -10.487 1.00 0.00 H +ATOM 1754 HA LEU 110 -22.041 -4.093 -12.720 1.00 0.00 H +ATOM 1755 HB2 LEU 110 -22.207 -2.860 -9.977 1.00 0.00 H +ATOM 1756 HB3 LEU 110 -23.131 -2.456 -11.400 1.00 0.00 H +ATOM 1757 HG LEU 110 -23.109 -5.212 -10.093 1.00 0.00 H +ATOM 1758 HD11 LEU 110 -24.263 -4.144 -8.406 1.00 0.00 H +ATOM 1759 HD12 LEU 110 -25.576 -4.493 -9.456 1.00 0.00 H +ATOM 1760 HD13 LEU 110 -24.698 -2.834 -9.481 1.00 0.00 H +ATOM 1761 HD21 LEU 110 -25.133 -5.703 -11.376 1.00 0.00 H +ATOM 1762 HD22 LEU 110 -24.802 -4.063 -12.252 1.00 0.00 H +ATOM 1763 HD23 LEU 110 -23.710 -5.393 -12.392 1.00 0.00 H +ATOM 1764 N SER 111 -20.245 -2.456 -13.398 1.00 0.00 N +ATOM 1765 CA SER 111 -19.043 -1.766 -13.835 1.00 0.00 C +ATOM 1766 C SER 111 -19.377 -0.736 -14.972 1.00 0.00 C +ATOM 1767 O SER 111 -18.537 -0.292 -15.720 1.00 0.00 O +ATOM 1768 CB SER 111 -17.999 -2.771 -14.344 1.00 0.00 C +ATOM 1769 OG SER 111 -17.583 -3.599 -13.277 1.00 0.00 O +ATOM 1770 H SER 111 -20.752 -2.951 -14.123 1.00 0.00 H +ATOM 1771 HA SER 111 -18.691 -1.131 -13.022 1.00 0.00 H +ATOM 1772 HB2 SER 111 -18.414 -3.332 -15.181 1.00 0.00 H +ATOM 1773 HB3 SER 111 -17.200 -2.119 -14.697 1.00 0.00 H +ATOM 1774 HG SER 111 -18.306 -4.180 -13.032 1.00 0.00 H +ATOM 1775 N SER 112 -20.686 -0.346 -15.164 1.00 0.00 N +ATOM 1776 CA SER 112 -21.119 0.592 -16.259 1.00 0.00 C +ATOM 1777 C SER 112 -20.752 2.100 -16.073 1.00 0.00 C +ATOM 1778 O SER 112 -21.091 2.593 -15.012 1.00 0.00 O +ATOM 1779 CB SER 112 -22.640 0.425 -16.438 1.00 0.00 C +ATOM 1780 OG SER 112 -23.093 0.915 -17.681 1.00 0.00 O +ATOM 1781 H SER 112 -21.380 -0.781 -14.567 1.00 0.00 H +ATOM 1782 HA SER 112 -20.523 0.229 -17.096 1.00 0.00 H +ATOM 1783 HB2 SER 112 -22.969 -0.613 -16.387 1.00 0.00 H +ATOM 1784 HB3 SER 112 -23.134 1.016 -15.665 1.00 0.00 H +ATOM 1785 HG SER 112 -23.941 0.508 -17.873 1.00 0.00 H +ATOM 1786 N ILE 113 -20.145 2.686 -17.136 1.00 0.00 N +ATOM 1787 CA ILE 113 -19.574 4.055 -17.154 1.00 0.00 C +ATOM 1788 C ILE 113 -20.520 4.892 -18.124 1.00 0.00 C +ATOM 1789 O ILE 113 -20.992 4.352 -19.101 1.00 0.00 O +ATOM 1790 CB ILE 113 -18.088 4.013 -17.487 1.00 0.00 C +ATOM 1791 CG1 ILE 113 -17.223 3.272 -16.462 1.00 0.00 C +ATOM 1792 CG2 ILE 113 -17.457 5.399 -17.750 1.00 0.00 C +ATOM 1793 CD1 ILE 113 -15.771 3.283 -16.736 1.00 0.00 C +ATOM 1794 H ILE 113 -20.034 2.119 -17.968 1.00 0.00 H +ATOM 1795 HA ILE 113 -19.637 4.435 -16.134 1.00 0.00 H +ATOM 1796 HB ILE 113 -17.965 3.471 -18.424 1.00 0.00 H +ATOM 1797 HG12 ILE 113 -17.408 3.712 -15.482 1.00 0.00 H +ATOM 1798 HG13 ILE 113 -17.502 2.219 -16.426 1.00 0.00 H +ATOM 1799 HG21 ILE 113 -16.491 5.325 -18.250 1.00 0.00 H +ATOM 1800 HG22 ILE 113 -17.399 6.071 -16.894 1.00 0.00 H +ATOM 1801 HG23 ILE 113 -18.155 5.882 -18.434 1.00 0.00 H +ATOM 1802 HD11 ILE 113 -15.347 2.440 -16.190 1.00 0.00 H +ATOM 1803 HD12 ILE 113 -15.295 4.212 -16.421 1.00 0.00 H +ATOM 1804 HD13 ILE 113 -15.595 3.091 -17.795 1.00 0.00 H +ATOM 1805 N SER 114 -20.720 6.180 -17.841 1.00 0.00 N +ATOM 1806 CA SER 114 -21.528 7.198 -18.636 1.00 0.00 C +ATOM 1807 C SER 114 -21.028 8.629 -18.555 1.00 0.00 C +ATOM 1808 O SER 114 -21.206 9.297 -17.577 1.00 0.00 O +ATOM 1809 CB SER 114 -23.018 7.210 -18.263 1.00 0.00 C +ATOM 1810 OG SER 114 -23.681 8.157 -19.089 1.00 0.00 O +ATOM 1811 H SER 114 -20.323 6.474 -16.957 1.00 0.00 H +ATOM 1812 HA SER 114 -21.497 6.762 -19.635 1.00 0.00 H +ATOM 1813 HB2 SER 114 -23.428 6.210 -18.406 1.00 0.00 H +ATOM 1814 HB3 SER 114 -23.180 7.422 -17.206 1.00 0.00 H +ATOM 1815 HG SER 114 -23.698 7.878 -20.007 1.00 0.00 H +ATOM 1816 N ILE 115 -20.341 9.005 -19.580 1.00 0.00 N +ATOM 1817 CA ILE 115 -19.479 10.215 -19.687 1.00 0.00 C +ATOM 1818 C ILE 115 -20.124 11.342 -20.343 1.00 0.00 C +ATOM 1819 O ILE 115 -21.070 11.129 -21.104 1.00 0.00 O +ATOM 1820 CB ILE 115 -18.052 9.875 -20.281 1.00 0.00 C +ATOM 1821 CG1 ILE 115 -17.314 8.858 -19.404 1.00 0.00 C +ATOM 1822 CG2 ILE 115 -17.144 11.096 -20.440 1.00 0.00 C +ATOM 1823 CD1 ILE 115 -16.134 8.188 -20.171 1.00 0.00 C +ATOM 1824 H ILE 115 -20.273 8.368 -20.366 1.00 0.00 H +ATOM 1825 HA ILE 115 -19.299 10.551 -18.666 1.00 0.00 H +ATOM 1826 HB ILE 115 -18.192 9.461 -21.280 1.00 0.00 H +ATOM 1827 HG12 ILE 115 -16.932 9.316 -18.491 1.00 0.00 H +ATOM 1828 HG13 ILE 115 -17.988 8.120 -18.967 1.00 0.00 H +ATOM 1829 HG21 ILE 115 -16.185 10.869 -20.904 1.00 0.00 H +ATOM 1830 HG22 ILE 115 -17.033 11.742 -19.569 1.00 0.00 H +ATOM 1831 HG23 ILE 115 -17.543 11.806 -21.165 1.00 0.00 H +ATOM 1832 HD11 ILE 115 -16.508 7.639 -21.035 1.00 0.00 H +ATOM 1833 HD12 ILE 115 -15.802 7.373 -19.528 1.00 0.00 H +ATOM 1834 HD13 ILE 115 -15.339 8.891 -20.416 1.00 0.00 H +ATOM 1835 N ASP 116 -19.693 12.510 -19.965 1.00 0.00 N +ATOM 1836 CA ASP 116 -20.176 13.787 -20.473 1.00 0.00 C +ATOM 1837 C ASP 116 -19.028 14.846 -20.451 1.00 0.00 C +ATOM 1838 O ASP 116 -18.678 15.436 -19.434 1.00 0.00 O +ATOM 1839 CB ASP 116 -21.440 14.367 -19.704 1.00 0.00 C +ATOM 1840 CG ASP 116 -21.899 15.634 -20.553 1.00 0.00 C +ATOM 1841 OD1 ASP 116 -22.483 16.599 -19.973 1.00 0.00 O +ATOM 1842 OD2 ASP 116 -21.809 15.567 -21.825 1.00 0.00 O1- +ATOM 1843 H ASP 116 -18.973 12.628 -19.262 1.00 0.00 H +ATOM 1844 HA ASP 116 -20.568 13.756 -21.489 1.00 0.00 H +ATOM 1845 HB2 ASP 116 -22.336 13.747 -19.669 1.00 0.00 H +ATOM 1846 HB3 ASP 116 -21.070 14.678 -18.727 1.00 0.00 H +ATOM 1847 N ALA 117 -18.495 15.137 -21.604 1.00 0.00 N +ATOM 1848 CA ALA 117 -17.451 16.124 -21.797 1.00 0.00 C +ATOM 1849 C ALA 117 -18.029 17.580 -21.794 1.00 0.00 C +ATOM 1850 O ALA 117 -17.253 18.473 -21.625 1.00 0.00 O +ATOM 1851 CB ALA 117 -16.777 15.946 -23.201 1.00 0.00 C +ATOM 1852 H ALA 117 -18.824 14.673 -22.442 1.00 0.00 H +ATOM 1853 HA ALA 117 -16.776 16.039 -20.946 1.00 0.00 H +ATOM 1854 HB1 ALA 117 -17.548 15.833 -23.964 1.00 0.00 H +ATOM 1855 HB2 ALA 117 -16.176 15.062 -22.987 1.00 0.00 H +ATOM 1856 HB3 ALA 117 -16.112 16.787 -23.394 1.00 0.00 H +ATOM 1857 N LYS 118 -19.338 17.817 -21.795 1.00 0.00 N +ATOM 1858 CA LYS 118 -19.905 19.181 -21.744 1.00 0.00 C +ATOM 1859 C LYS 118 -20.139 19.680 -20.250 1.00 0.00 C +ATOM 1860 O LYS 118 -19.634 20.722 -19.871 1.00 0.00 O +ATOM 1861 CB LYS 118 -21.271 19.167 -22.502 1.00 0.00 C +ATOM 1862 CG LYS 118 -21.092 18.834 -24.000 1.00 0.00 C +ATOM 1863 CD LYS 118 -22.433 19.131 -24.719 1.00 0.00 C +ATOM 1864 CE LYS 118 -22.349 18.785 -26.204 1.00 0.00 C +ATOM 1865 NZ LYS 118 -23.594 18.826 -26.909 1.00 0.00 N1+ +ATOM 1866 H LYS 118 -19.933 16.998 -21.829 1.00 0.00 H +ATOM 1867 HA LYS 118 -19.343 19.920 -22.316 1.00 0.00 H +ATOM 1868 HB2 LYS 118 -21.938 18.417 -22.076 1.00 0.00 H +ATOM 1869 HB3 LYS 118 -21.696 20.170 -22.467 1.00 0.00 H +ATOM 1870 HG2 LYS 118 -20.259 19.327 -24.499 1.00 0.00 H +ATOM 1871 HG3 LYS 118 -20.856 17.770 -24.016 1.00 0.00 H +ATOM 1872 HD2 LYS 118 -23.075 18.354 -24.304 1.00 0.00 H +ATOM 1873 HD3 LYS 118 -22.661 20.186 -24.567 1.00 0.00 H +ATOM 1874 HE2 LYS 118 -21.611 19.444 -26.663 1.00 0.00 H +ATOM 1875 HE3 LYS 118 -22.107 17.723 -26.234 1.00 0.00 H +ATOM 1876 HZ1 LYS 118 -23.447 19.077 -27.876 1.00 0.00 H +ATOM 1877 HZ2 LYS 118 -24.200 19.535 -26.522 1.00 0.00 H +ATOM 1878 HZ3 LYS 118 -24.133 17.978 -26.811 1.00 0.00 H +ATOM 1879 N SER 119 -20.834 18.906 -19.366 1.00 0.00 N +ATOM 1880 CA SER 119 -20.990 19.193 -17.930 1.00 0.00 C +ATOM 1881 C SER 119 -19.590 18.947 -17.151 1.00 0.00 C +ATOM 1882 O SER 119 -19.591 19.148 -15.962 1.00 0.00 O +ATOM 1883 CB SER 119 -21.993 18.257 -17.401 1.00 0.00 C +ATOM 1884 OG SER 119 -21.503 17.040 -17.679 1.00 0.00 O +ATOM 1885 H SER 119 -21.139 17.976 -19.625 1.00 0.00 H +ATOM 1886 HA SER 119 -21.331 20.224 -17.830 1.00 0.00 H +ATOM 1887 HB2 SER 119 -22.112 18.333 -16.320 1.00 0.00 H +ATOM 1888 HB3 SER 119 -22.928 18.372 -17.950 1.00 0.00 H +ATOM 1889 HG SER 119 -21.986 16.767 -18.463 1.00 0.00 H +ATOM 1890 N LYS 120 -18.492 18.508 -17.860 1.00 0.00 N +ATOM 1891 CA LYS 120 -17.265 18.063 -17.230 1.00 0.00 C +ATOM 1892 C LYS 120 -17.457 17.001 -16.154 1.00 0.00 C +ATOM 1893 O LYS 120 -16.872 17.101 -15.099 1.00 0.00 O +ATOM 1894 CB LYS 120 -16.285 19.220 -16.829 1.00 0.00 C +ATOM 1895 CG LYS 120 -16.063 20.325 -17.881 1.00 0.00 C +ATOM 1896 CD LYS 120 -15.260 21.496 -17.394 1.00 0.00 C +ATOM 1897 CE LYS 120 -13.754 21.124 -17.637 1.00 0.00 C +ATOM 1898 NZ LYS 120 -12.762 22.232 -17.310 1.00 0.00 N1+ +ATOM 1899 H LYS 120 -18.521 18.506 -18.872 1.00 0.00 H +ATOM 1900 HA LYS 120 -16.734 17.531 -18.020 1.00 0.00 H +ATOM 1901 HB2 LYS 120 -16.706 19.653 -15.922 1.00 0.00 H +ATOM 1902 HB3 LYS 120 -15.358 18.677 -16.643 1.00 0.00 H +ATOM 1903 HG2 LYS 120 -15.618 19.889 -18.775 1.00 0.00 H +ATOM 1904 HG3 LYS 120 -17.046 20.737 -18.106 1.00 0.00 H +ATOM 1905 HD2 LYS 120 -15.456 22.453 -17.877 1.00 0.00 H +ATOM 1906 HD3 LYS 120 -15.350 21.586 -16.312 1.00 0.00 H +ATOM 1907 HE2 LYS 120 -13.405 20.251 -17.085 1.00 0.00 H +ATOM 1908 HE3 LYS 120 -13.693 20.805 -18.678 1.00 0.00 H +ATOM 1909 HZ1 LYS 120 -11.971 22.245 -17.938 1.00 0.00 H +ATOM 1910 HZ2 LYS 120 -12.620 22.268 -16.311 1.00 0.00 H +ATOM 1911 HZ3 LYS 120 -13.144 23.153 -17.471 1.00 0.00 H +ATOM 1912 N SER 121 -18.394 16.094 -16.335 1.00 0.00 N +ATOM 1913 CA SER 121 -18.793 15.177 -15.219 1.00 0.00 C +ATOM 1914 C SER 121 -19.026 13.817 -15.778 1.00 0.00 C +ATOM 1915 O SER 121 -19.391 13.629 -16.917 1.00 0.00 O +ATOM 1916 CB SER 121 -20.125 15.775 -14.622 1.00 0.00 C +ATOM 1917 OG SER 121 -20.843 14.874 -13.890 1.00 0.00 O +ATOM 1918 H SER 121 -18.747 15.999 -17.279 1.00 0.00 H +ATOM 1919 HA SER 121 -18.035 15.107 -14.439 1.00 0.00 H +ATOM 1920 HB2 SER 121 -19.800 16.600 -13.989 1.00 0.00 H +ATOM 1921 HB3 SER 121 -20.706 16.276 -15.397 1.00 0.00 H +ATOM 1922 HG SER 121 -21.571 15.417 -13.576 1.00 0.00 H +ATOM 1923 N ALA 122 -18.865 12.681 -15.039 1.00 0.00 N +ATOM 1924 CA ALA 122 -19.177 11.316 -15.542 1.00 0.00 C +ATOM 1925 C ALA 122 -19.758 10.357 -14.449 1.00 0.00 C +ATOM 1926 O ALA 122 -19.527 10.530 -13.266 1.00 0.00 O +ATOM 1927 CB ALA 122 -17.880 10.657 -16.126 1.00 0.00 C +ATOM 1928 H ALA 122 -18.677 12.718 -14.045 1.00 0.00 H +ATOM 1929 HA ALA 122 -19.958 11.381 -16.299 1.00 0.00 H +ATOM 1930 HB1 ALA 122 -17.067 10.668 -15.400 1.00 0.00 H +ATOM 1931 HB2 ALA 122 -17.613 11.206 -17.028 1.00 0.00 H +ATOM 1932 HB3 ALA 122 -17.987 9.593 -16.335 1.00 0.00 H +ATOM 1933 N TRP 123 -20.577 9.407 -14.810 1.00 0.00 N +ATOM 1934 CA TRP 123 -21.176 8.419 -13.918 1.00 0.00 C +ATOM 1935 C TRP 123 -20.521 7.103 -14.135 1.00 0.00 C +ATOM 1936 O TRP 123 -20.069 6.757 -15.234 1.00 0.00 O +ATOM 1937 CB TRP 123 -22.661 8.324 -14.328 1.00 0.00 C +ATOM 1938 CG TRP 123 -23.582 9.247 -13.575 1.00 0.00 C +ATOM 1939 CD1 TRP 123 -24.511 10.027 -14.262 1.00 0.00 C +ATOM 1940 CD2 TRP 123 -24.087 9.217 -12.211 1.00 0.00 C +ATOM 1941 CE2 TRP 123 -25.192 10.129 -12.102 1.00 0.00 C +ATOM 1942 CE3 TRP 123 -23.768 8.450 -11.063 1.00 0.00 C +ATOM 1943 NE1 TRP 123 -25.374 10.633 -13.372 1.00 0.00 N +ATOM 1944 CZ2 TRP 123 -25.904 10.333 -10.916 1.00 0.00 C +ATOM 1945 CZ3 TRP 123 -24.444 8.678 -9.867 1.00 0.00 C +ATOM 1946 CH2 TRP 123 -25.534 9.550 -9.772 1.00 0.00 C +ATOM 1947 H TRP 123 -20.794 9.334 -15.797 1.00 0.00 H +ATOM 1948 HA TRP 123 -21.056 8.661 -12.862 1.00 0.00 H +ATOM 1949 HB2 TRP 123 -22.833 8.612 -15.365 1.00 0.00 H +ATOM 1950 HB3 TRP 123 -23.018 7.294 -14.294 1.00 0.00 H +ATOM 1951 HD1 TRP 123 -24.488 10.297 -15.307 1.00 0.00 H +ATOM 1952 HE1 TRP 123 -26.084 11.312 -13.606 1.00 0.00 H +ATOM 1953 HE3 TRP 123 -23.082 7.616 -11.063 1.00 0.00 H +ATOM 1954 HZ2 TRP 123 -26.677 11.088 -10.893 1.00 0.00 H +ATOM 1955 HZ3 TRP 123 -24.158 8.169 -8.959 1.00 0.00 H +ATOM 1956 HH2 TRP 123 -26.119 9.568 -8.864 1.00 0.00 H +ATOM 1957 N VAL 124 -20.427 6.287 -13.061 1.00 0.00 N +ATOM 1958 CA VAL 124 -19.829 5.006 -13.095 1.00 0.00 C +ATOM 1959 C VAL 124 -20.320 4.128 -11.941 1.00 0.00 C +ATOM 1960 O VAL 124 -20.371 4.675 -10.830 1.00 0.00 O +ATOM 1961 CB VAL 124 -18.249 5.253 -13.009 1.00 0.00 C +ATOM 1962 CG1 VAL 124 -17.884 6.260 -11.890 1.00 0.00 C +ATOM 1963 CG2 VAL 124 -17.562 3.887 -12.729 1.00 0.00 C +ATOM 1964 H VAL 124 -20.693 6.617 -12.142 1.00 0.00 H +ATOM 1965 HA VAL 124 -19.991 4.516 -14.055 1.00 0.00 H +ATOM 1966 HB VAL 124 -17.943 5.740 -13.935 1.00 0.00 H +ATOM 1967 HG11 VAL 124 -16.797 6.341 -11.859 1.00 0.00 H +ATOM 1968 HG12 VAL 124 -18.327 7.250 -11.997 1.00 0.00 H +ATOM 1969 HG13 VAL 124 -18.251 5.922 -10.921 1.00 0.00 H +ATOM 1970 HG21 VAL 124 -17.954 3.142 -13.421 1.00 0.00 H +ATOM 1971 HG22 VAL 124 -17.753 3.482 -11.735 1.00 0.00 H +ATOM 1972 HG23 VAL 124 -16.488 4.069 -12.756 1.00 0.00 H +ATOM 1973 N GLN 125 -20.682 2.827 -12.237 1.00 0.00 N +ATOM 1974 CA GLN 125 -21.050 1.775 -11.303 1.00 0.00 C +ATOM 1975 C GLN 125 -19.891 1.265 -10.432 1.00 0.00 C +ATOM 1976 O GLN 125 -18.789 1.095 -10.986 1.00 0.00 O +ATOM 1977 CB GLN 125 -21.745 0.586 -11.944 1.00 0.00 C +ATOM 1978 CG GLN 125 -23.062 1.042 -12.642 1.00 0.00 C +ATOM 1979 CD GLN 125 -23.771 -0.158 -13.309 1.00 0.00 C +ATOM 1980 NE2 GLN 125 -25.073 -0.190 -13.313 1.00 0.00 N +ATOM 1981 OE1 GLN 125 -23.194 -1.182 -13.664 1.00 0.00 O +ATOM 1982 H GLN 125 -20.448 2.459 -13.151 1.00 0.00 H +ATOM 1983 HA GLN 125 -21.833 2.194 -10.671 1.00 0.00 H +ATOM 1984 HB2 GLN 125 -21.026 0.197 -12.664 1.00 0.00 H +ATOM 1985 HB3 GLN 125 -21.856 -0.231 -11.231 1.00 0.00 H +ATOM 1986 HG2 GLN 125 -23.710 1.452 -11.867 1.00 0.00 H +ATOM 1987 HG3 GLN 125 -22.836 1.772 -13.419 1.00 0.00 H +ATOM 1988 HE21 GLN 125 -25.450 -1.110 -13.510 1.00 0.00 H +ATOM 1989 HE22 GLN 125 -25.618 0.632 -13.083 1.00 0.00 H +ATOM 1990 N ALA 126 -20.140 1.085 -9.138 1.00 0.00 N +ATOM 1991 CA ALA 126 -19.084 0.948 -8.067 1.00 0.00 C +ATOM 1992 C ALA 126 -18.057 -0.119 -8.421 1.00 0.00 C +ATOM 1993 O ALA 126 -16.895 0.045 -8.076 1.00 0.00 O +ATOM 1994 CB ALA 126 -19.740 0.635 -6.718 1.00 0.00 C +ATOM 1995 H ALA 126 -21.091 1.047 -8.793 1.00 0.00 H +ATOM 1996 HA ALA 126 -18.434 1.822 -8.020 1.00 0.00 H +ATOM 1997 HB1 ALA 126 -19.026 0.391 -5.932 1.00 0.00 H +ATOM 1998 HB2 ALA 126 -20.328 -0.276 -6.829 1.00 0.00 H +ATOM 1999 HB3 ALA 126 -20.333 1.500 -6.419 1.00 0.00 H +ATOM 2000 N GLY 127 -18.460 -1.189 -9.135 1.00 0.00 N +ATOM 2001 CA GLY 127 -17.600 -2.334 -9.563 1.00 0.00 C +ATOM 2002 C GLY 127 -16.526 -2.040 -10.626 1.00 0.00 C +ATOM 2003 O GLY 127 -15.642 -2.879 -10.839 1.00 0.00 O +ATOM 2004 H GLY 127 -19.423 -1.150 -9.445 1.00 0.00 H +ATOM 2005 HA2 GLY 127 -17.078 -2.706 -8.681 1.00 0.00 H +ATOM 2006 HA3 GLY 127 -18.194 -3.142 -9.988 1.00 0.00 H +ATOM 2007 N ALA 128 -16.610 -0.894 -11.318 1.00 0.00 N +ATOM 2008 CA ALA 128 -15.667 -0.588 -12.485 1.00 0.00 C +ATOM 2009 C ALA 128 -14.183 -0.299 -11.989 1.00 0.00 C +ATOM 2010 O ALA 128 -14.013 0.129 -10.818 1.00 0.00 O +ATOM 2011 CB ALA 128 -16.257 0.585 -13.281 1.00 0.00 C +ATOM 2012 H ALA 128 -17.359 -0.290 -11.001 1.00 0.00 H +ATOM 2013 HA ALA 128 -15.640 -1.432 -13.174 1.00 0.00 H +ATOM 2014 HB1 ALA 128 -15.941 1.494 -12.769 1.00 0.00 H +ATOM 2015 HB2 ALA 128 -17.338 0.564 -13.421 1.00 0.00 H +ATOM 2016 HB3 ALA 128 -15.848 0.544 -14.290 1.00 0.00 H +ATOM 2017 N THR 129 -13.160 -0.625 -12.773 1.00 0.00 N +ATOM 2018 CA THR 129 -11.801 -0.346 -12.337 1.00 0.00 C +ATOM 2019 C THR 129 -11.468 1.138 -12.597 1.00 0.00 C +ATOM 2020 O THR 129 -12.005 1.637 -13.546 1.00 0.00 O +ATOM 2021 CB THR 129 -10.690 -1.266 -13.011 1.00 0.00 C +ATOM 2022 CG2 THR 129 -11.030 -2.719 -12.834 1.00 0.00 C +ATOM 2023 OG1 THR 129 -10.498 -1.010 -14.387 1.00 0.00 O +ATOM 2024 H THR 129 -13.342 -1.048 -13.675 1.00 0.00 H +ATOM 2025 HA THR 129 -11.718 -0.518 -11.264 1.00 0.00 H +ATOM 2026 HB THR 129 -9.807 -0.963 -12.448 1.00 0.00 H +ATOM 2027 HG1 THR 129 -11.341 -1.059 -14.843 1.00 0.00 H +ATOM 2028 HG21 THR 129 -11.160 -2.782 -11.753 1.00 0.00 H +ATOM 2029 HG22 THR 129 -10.162 -3.299 -13.149 1.00 0.00 H +ATOM 2030 HG23 THR 129 -11.901 -3.061 -13.392 1.00 0.00 H +ATOM 2031 N ILE 130 -10.572 1.813 -11.877 1.00 0.00 N +ATOM 2032 CA ILE 130 -10.231 3.241 -12.233 1.00 0.00 C +ATOM 2033 C ILE 130 -9.589 3.463 -13.618 1.00 0.00 C +ATOM 2034 O ILE 130 -9.815 4.522 -14.197 1.00 0.00 O +ATOM 2035 CB ILE 130 -9.433 3.982 -11.140 1.00 0.00 C +ATOM 2036 CG1 ILE 130 -8.067 3.439 -11.013 1.00 0.00 C +ATOM 2037 CG2 ILE 130 -10.191 3.978 -9.776 1.00 0.00 C +ATOM 2038 CD1 ILE 130 -7.106 4.195 -10.159 1.00 0.00 C +ATOM 2039 H ILE 130 -10.255 1.386 -11.014 1.00 0.00 H +ATOM 2040 HA ILE 130 -11.209 3.723 -12.229 1.00 0.00 H +ATOM 2041 HB ILE 130 -9.369 5.006 -11.508 1.00 0.00 H +ATOM 2042 HG12 ILE 130 -8.102 2.414 -10.645 1.00 0.00 H +ATOM 2043 HG13 ILE 130 -7.655 3.400 -12.021 1.00 0.00 H +ATOM 2044 HG21 ILE 130 -10.453 2.975 -9.440 1.00 0.00 H +ATOM 2045 HG22 ILE 130 -11.070 4.601 -9.941 1.00 0.00 H +ATOM 2046 HG23 ILE 130 -9.636 4.480 -8.984 1.00 0.00 H +ATOM 2047 HD11 ILE 130 -7.202 5.230 -10.489 1.00 0.00 H +ATOM 2048 HD12 ILE 130 -6.097 3.785 -10.110 1.00 0.00 H +ATOM 2049 HD13 ILE 130 -7.319 4.169 -9.090 1.00 0.00 H +ATOM 2050 N GLY 131 -8.959 2.375 -14.092 1.00 0.00 N +ATOM 2051 CA GLY 131 -8.343 2.202 -15.376 1.00 0.00 C +ATOM 2052 C GLY 131 -9.383 2.205 -16.587 1.00 0.00 C +ATOM 2053 O GLY 131 -9.045 2.730 -17.625 1.00 0.00 O +ATOM 2054 H GLY 131 -9.002 1.534 -13.528 1.00 0.00 H +ATOM 2055 HA2 GLY 131 -7.705 3.064 -15.572 1.00 0.00 H +ATOM 2056 HA3 GLY 131 -7.892 1.211 -15.329 1.00 0.00 H +ATOM 2057 N GLU 132 -10.606 1.726 -16.311 1.00 0.00 N +ATOM 2058 CA GLU 132 -11.773 1.833 -17.294 1.00 0.00 C +ATOM 2059 C GLU 132 -12.358 3.327 -17.359 1.00 0.00 C +ATOM 2060 O GLU 132 -12.720 3.757 -18.431 1.00 0.00 O +ATOM 2061 CB GLU 132 -12.861 0.934 -16.809 1.00 0.00 C +ATOM 2062 CG GLU 132 -12.600 -0.476 -17.442 1.00 0.00 C +ATOM 2063 CD GLU 132 -13.341 -1.526 -16.502 1.00 0.00 C +ATOM 2064 OE1 GLU 132 -14.382 -2.121 -16.860 1.00 0.00 O +ATOM 2065 OE2 GLU 132 -12.807 -1.795 -15.370 1.00 0.00 O1- +ATOM 2066 H GLU 132 -10.873 1.360 -15.405 1.00 0.00 H +ATOM 2067 HA GLU 132 -11.342 1.597 -18.267 1.00 0.00 H +ATOM 2068 HB2 GLU 132 -12.931 0.893 -15.722 1.00 0.00 H +ATOM 2069 HB3 GLU 132 -13.810 1.241 -17.248 1.00 0.00 H +ATOM 2070 HG2 GLU 132 -13.067 -0.511 -18.426 1.00 0.00 H +ATOM 2071 HG3 GLU 132 -11.566 -0.753 -17.648 1.00 0.00 H +ATOM 2072 N LEU 133 -12.389 4.045 -16.215 1.00 0.00 N +ATOM 2073 CA LEU 133 -12.733 5.483 -16.186 1.00 0.00 C +ATOM 2074 C LEU 133 -11.560 6.241 -16.902 1.00 0.00 C +ATOM 2075 O LEU 133 -11.818 6.869 -17.856 1.00 0.00 O +ATOM 2076 CB LEU 133 -12.884 5.835 -14.753 1.00 0.00 C +ATOM 2077 CG LEU 133 -13.215 7.346 -14.534 1.00 0.00 C +ATOM 2078 CD1 LEU 133 -14.437 7.753 -15.406 1.00 0.00 C +ATOM 2079 CD2 LEU 133 -13.442 7.521 -12.987 1.00 0.00 C +ATOM 2080 H LEU 133 -12.067 3.609 -15.359 1.00 0.00 H +ATOM 2081 HA LEU 133 -13.662 5.640 -16.734 1.00 0.00 H +ATOM 2082 HB2 LEU 133 -13.667 5.131 -14.473 1.00 0.00 H +ATOM 2083 HB3 LEU 133 -11.936 5.661 -14.244 1.00 0.00 H +ATOM 2084 HG LEU 133 -12.398 8.010 -14.815 1.00 0.00 H +ATOM 2085 HD11 LEU 133 -14.077 7.730 -16.434 1.00 0.00 H +ATOM 2086 HD12 LEU 133 -14.893 8.725 -15.219 1.00 0.00 H +ATOM 2087 HD13 LEU 133 -15.181 6.978 -15.219 1.00 0.00 H +ATOM 2088 HD21 LEU 133 -12.516 7.658 -12.429 1.00 0.00 H +ATOM 2089 HD22 LEU 133 -14.082 8.398 -12.888 1.00 0.00 H +ATOM 2090 HD23 LEU 133 -13.965 6.710 -12.480 1.00 0.00 H +ATOM 2091 N TYR 134 -10.295 6.151 -16.469 1.00 0.00 N +ATOM 2092 CA TYR 134 -9.208 6.636 -17.235 1.00 0.00 C +ATOM 2093 C TYR 134 -9.217 6.383 -18.787 1.00 0.00 C +ATOM 2094 O TYR 134 -9.083 7.339 -19.568 1.00 0.00 O +ATOM 2095 CB TYR 134 -7.895 6.366 -16.526 1.00 0.00 C +ATOM 2096 CG TYR 134 -7.835 6.787 -15.079 1.00 0.00 C +ATOM 2097 CD1 TYR 134 -8.740 7.680 -14.510 1.00 0.00 C +ATOM 2098 CD2 TYR 134 -6.755 6.362 -14.388 1.00 0.00 C +ATOM 2099 CE1 TYR 134 -8.558 8.109 -13.183 1.00 0.00 C +ATOM 2100 CE2 TYR 134 -6.558 6.765 -13.076 1.00 0.00 C +ATOM 2101 CZ TYR 134 -7.455 7.690 -12.485 1.00 0.00 C +ATOM 2102 OH TYR 134 -7.126 8.320 -11.297 1.00 0.00 O +ATOM 2103 H TYR 134 -10.115 5.768 -15.548 1.00 0.00 H +ATOM 2104 HA TYR 134 -9.395 7.708 -17.166 1.00 0.00 H +ATOM 2105 HB2 TYR 134 -7.656 5.307 -16.632 1.00 0.00 H +ATOM 2106 HB3 TYR 134 -7.094 6.922 -17.014 1.00 0.00 H +ATOM 2107 HD1 TYR 134 -9.645 7.971 -15.023 1.00 0.00 H +ATOM 2108 HD2 TYR 134 -6.014 5.734 -14.860 1.00 0.00 H +ATOM 2109 HE1 TYR 134 -9.169 8.852 -12.692 1.00 0.00 H +ATOM 2110 HE2 TYR 134 -5.704 6.372 -12.544 1.00 0.00 H +ATOM 2111 HH TYR 134 -6.172 8.306 -11.186 1.00 0.00 H +ATOM 2112 N TYR 135 -9.426 5.126 -19.205 1.00 0.00 N +ATOM 2113 CA TYR 135 -9.262 4.844 -20.672 1.00 0.00 C +ATOM 2114 C TYR 135 -10.495 5.415 -21.483 1.00 0.00 C +ATOM 2115 O TYR 135 -10.437 5.518 -22.715 1.00 0.00 O +ATOM 2116 CB TYR 135 -9.129 3.361 -20.822 1.00 0.00 C +ATOM 2117 CG TYR 135 -9.340 2.845 -22.254 1.00 0.00 C +ATOM 2118 CD1 TYR 135 -10.603 2.389 -22.693 1.00 0.00 C +ATOM 2119 CD2 TYR 135 -8.221 2.859 -23.055 1.00 0.00 C +ATOM 2120 CE1 TYR 135 -10.696 1.908 -24.085 1.00 0.00 C +ATOM 2121 CE2 TYR 135 -8.287 2.298 -24.321 1.00 0.00 C +ATOM 2122 CZ TYR 135 -9.522 1.752 -24.821 1.00 0.00 C +ATOM 2123 OH TYR 135 -9.575 1.186 -26.105 1.00 0.00 O +ATOM 2124 H TYR 135 -9.424 4.350 -18.554 1.00 0.00 H +ATOM 2125 HA TYR 135 -8.338 5.310 -21.014 1.00 0.00 H +ATOM 2126 HB2 TYR 135 -8.116 3.081 -20.530 1.00 0.00 H +ATOM 2127 HB3 TYR 135 -9.759 2.907 -20.057 1.00 0.00 H +ATOM 2128 HD1 TYR 135 -11.518 2.319 -22.124 1.00 0.00 H +ATOM 2129 HD2 TYR 135 -7.336 3.302 -22.623 1.00 0.00 H +ATOM 2130 HE1 TYR 135 -11.627 1.779 -24.616 1.00 0.00 H +ATOM 2131 HE2 TYR 135 -7.453 2.226 -25.003 1.00 0.00 H +ATOM 2132 HH TYR 135 -8.735 1.103 -26.560 1.00 0.00 H +ATOM 2133 N GLY 136 -11.557 5.763 -20.778 1.00 0.00 N +ATOM 2134 CA GLY 136 -12.791 6.377 -21.449 1.00 0.00 C +ATOM 2135 C GLY 136 -12.715 7.938 -21.452 1.00 0.00 C +ATOM 2136 O GLY 136 -13.217 8.535 -22.365 1.00 0.00 O +ATOM 2137 H GLY 136 -11.543 5.560 -19.786 1.00 0.00 H +ATOM 2138 HA2 GLY 136 -12.900 6.180 -22.516 1.00 0.00 H +ATOM 2139 HA3 GLY 136 -13.710 6.020 -20.984 1.00 0.00 H +ATOM 2140 N ILE 137 -12.040 8.549 -20.407 1.00 0.00 N +ATOM 2141 CA ILE 137 -11.662 9.942 -20.277 1.00 0.00 C +ATOM 2142 C ILE 137 -10.776 10.277 -21.377 1.00 0.00 C +ATOM 2143 O ILE 137 -11.067 11.049 -22.275 1.00 0.00 O +ATOM 2144 CB ILE 137 -11.184 10.334 -18.843 1.00 0.00 C +ATOM 2145 CG1 ILE 137 -12.128 10.075 -17.674 1.00 0.00 C +ATOM 2146 CG2 ILE 137 -10.799 11.825 -18.876 1.00 0.00 C +ATOM 2147 CD1 ILE 137 -11.697 10.329 -16.177 1.00 0.00 C +ATOM 2148 H ILE 137 -11.693 7.975 -19.648 1.00 0.00 H +ATOM 2149 HA ILE 137 -12.593 10.431 -20.563 1.00 0.00 H +ATOM 2150 HB ILE 137 -10.212 9.902 -18.604 1.00 0.00 H +ATOM 2151 HG12 ILE 137 -13.080 10.571 -17.865 1.00 0.00 H +ATOM 2152 HG13 ILE 137 -12.452 9.036 -17.738 1.00 0.00 H +ATOM 2153 HG21 ILE 137 -10.568 12.036 -17.832 1.00 0.00 H +ATOM 2154 HG22 ILE 137 -11.746 12.345 -19.018 1.00 0.00 H +ATOM 2155 HG23 ILE 137 -10.096 12.192 -19.623 1.00 0.00 H +ATOM 2156 HD11 ILE 137 -10.782 9.777 -15.960 1.00 0.00 H +ATOM 2157 HD12 ILE 137 -12.589 10.113 -15.588 1.00 0.00 H +ATOM 2158 HD13 ILE 137 -11.665 11.411 -16.049 1.00 0.00 H +ATOM 2159 N ALA 138 -9.642 9.548 -21.490 1.00 0.00 N +ATOM 2160 CA ALA 138 -8.668 9.595 -22.584 1.00 0.00 C +ATOM 2161 C ALA 138 -9.386 9.486 -23.932 1.00 0.00 C +ATOM 2162 O ALA 138 -9.157 10.418 -24.736 1.00 0.00 O +ATOM 2163 CB ALA 138 -7.784 8.376 -22.366 1.00 0.00 C +ATOM 2164 H ALA 138 -9.444 8.963 -20.688 1.00 0.00 H +ATOM 2165 HA ALA 138 -8.157 10.555 -22.512 1.00 0.00 H +ATOM 2166 HB1 ALA 138 -8.373 7.462 -22.289 1.00 0.00 H +ATOM 2167 HB2 ALA 138 -7.235 8.463 -21.428 1.00 0.00 H +ATOM 2168 HB3 ALA 138 -7.057 8.439 -23.176 1.00 0.00 H +ATOM 2169 N LYS 139 -10.291 8.492 -24.160 1.00 0.00 N +ATOM 2170 CA LYS 139 -10.902 8.450 -25.540 1.00 0.00 C +ATOM 2171 C LYS 139 -11.688 9.718 -25.866 1.00 0.00 C +ATOM 2172 O LYS 139 -11.991 10.108 -26.984 1.00 0.00 O +ATOM 2173 CB LYS 139 -11.818 7.241 -25.500 1.00 0.00 C +ATOM 2174 CG LYS 139 -12.218 6.867 -26.950 1.00 0.00 C +ATOM 2175 CD LYS 139 -13.329 5.816 -27.005 1.00 0.00 C +ATOM 2176 CE LYS 139 -14.609 6.210 -26.338 1.00 0.00 C +ATOM 2177 NZ LYS 139 -15.698 5.392 -26.756 1.00 0.00 N1+ +ATOM 2178 H LYS 139 -10.318 7.635 -23.620 1.00 0.00 H +ATOM 2179 HA LYS 139 -10.067 8.299 -26.225 1.00 0.00 H +ATOM 2180 HB2 LYS 139 -11.320 6.330 -25.167 1.00 0.00 H +ATOM 2181 HB3 LYS 139 -12.670 7.494 -24.869 1.00 0.00 H +ATOM 2182 HG2 LYS 139 -12.531 7.721 -27.549 1.00 0.00 H +ATOM 2183 HG3 LYS 139 -11.331 6.500 -27.467 1.00 0.00 H +ATOM 2184 HD2 LYS 139 -13.598 5.682 -28.053 1.00 0.00 H +ATOM 2185 HD3 LYS 139 -12.877 4.888 -26.655 1.00 0.00 H +ATOM 2186 HE2 LYS 139 -14.518 6.229 -25.252 1.00 0.00 H +ATOM 2187 HE3 LYS 139 -14.949 7.222 -26.559 1.00 0.00 H +ATOM 2188 HZ1 LYS 139 -16.545 5.881 -26.504 1.00 0.00 H +ATOM 2189 HZ2 LYS 139 -15.733 4.561 -26.183 1.00 0.00 H +ATOM 2190 HZ3 LYS 139 -15.713 5.236 -27.754 1.00 0.00 H +ATOM 2191 N THR 140 -12.219 10.423 -24.837 1.00 0.00 N +ATOM 2192 CA THR 140 -12.984 11.687 -24.832 1.00 0.00 C +ATOM 2193 C THR 140 -12.134 12.882 -25.078 1.00 0.00 C +ATOM 2194 O THR 140 -12.524 13.651 -25.910 1.00 0.00 O +ATOM 2195 CB THR 140 -13.795 11.910 -23.581 1.00 0.00 C +ATOM 2196 CG2 THR 140 -14.783 13.020 -23.804 1.00 0.00 C +ATOM 2197 OG1 THR 140 -14.587 10.801 -23.178 1.00 0.00 O +ATOM 2198 H THR 140 -12.066 9.958 -23.950 1.00 0.00 H +ATOM 2199 HA THR 140 -13.714 11.728 -25.640 1.00 0.00 H +ATOM 2200 HB THR 140 -13.175 12.065 -22.698 1.00 0.00 H +ATOM 2201 HG1 THR 140 -14.050 10.052 -22.910 1.00 0.00 H +ATOM 2202 HG21 THR 140 -15.495 12.945 -22.982 1.00 0.00 H +ATOM 2203 HG22 THR 140 -15.261 12.989 -24.784 1.00 0.00 H +ATOM 2204 HG23 THR 140 -14.252 13.945 -23.580 1.00 0.00 H +ATOM 2205 N SER 141 -10.948 12.940 -24.488 1.00 0.00 N +ATOM 2206 CA SER 141 -9.917 13.996 -24.672 1.00 0.00 C +ATOM 2207 C SER 141 -8.618 13.641 -23.960 1.00 0.00 C +ATOM 2208 O SER 141 -8.600 13.214 -22.805 1.00 0.00 O +ATOM 2209 CB SER 141 -10.312 15.331 -24.026 1.00 0.00 C +ATOM 2210 OG SER 141 -9.288 16.267 -24.297 1.00 0.00 O +ATOM 2211 H SER 141 -10.683 12.182 -23.870 1.00 0.00 H +ATOM 2212 HA SER 141 -9.781 14.139 -25.744 1.00 0.00 H +ATOM 2213 HB2 SER 141 -11.283 15.667 -24.388 1.00 0.00 H +ATOM 2214 HB3 SER 141 -10.391 15.213 -22.945 1.00 0.00 H +ATOM 2215 HG SER 141 -9.549 16.462 -25.200 1.00 0.00 H +ATOM 2216 N LEU 142 -7.482 14.040 -24.579 1.00 0.00 N +ATOM 2217 CA LEU 142 -6.232 13.994 -23.804 1.00 0.00 C +ATOM 2218 C LEU 142 -6.090 15.130 -22.787 1.00 0.00 C +ATOM 2219 O LEU 142 -5.131 15.019 -22.057 1.00 0.00 O +ATOM 2220 CB LEU 142 -5.006 13.831 -24.736 1.00 0.00 C +ATOM 2221 CG LEU 142 -4.858 12.519 -25.623 1.00 0.00 C +ATOM 2222 CD1 LEU 142 -3.484 12.315 -26.164 1.00 0.00 C +ATOM 2223 CD2 LEU 142 -5.332 11.286 -24.943 1.00 0.00 C +ATOM 2224 H LEU 142 -7.474 14.615 -25.413 1.00 0.00 H +ATOM 2225 HA LEU 142 -6.186 13.070 -23.227 1.00 0.00 H +ATOM 2226 HB2 LEU 142 -4.654 14.764 -25.174 1.00 0.00 H +ATOM 2227 HB3 LEU 142 -4.241 13.691 -23.971 1.00 0.00 H +ATOM 2228 HG LEU 142 -5.384 12.789 -26.539 1.00 0.00 H +ATOM 2229 HD11 LEU 142 -3.414 11.520 -26.907 1.00 0.00 H +ATOM 2230 HD12 LEU 142 -2.784 11.902 -25.438 1.00 0.00 H +ATOM 2231 HD13 LEU 142 -3.133 13.282 -26.524 1.00 0.00 H +ATOM 2232 HD21 LEU 142 -4.786 11.181 -24.006 1.00 0.00 H +ATOM 2233 HD22 LEU 142 -6.387 11.214 -24.677 1.00 0.00 H +ATOM 2234 HD23 LEU 142 -5.161 10.444 -25.613 1.00 0.00 H +ATOM 2235 N ASN 143 -6.980 16.116 -22.705 1.00 0.00 N +ATOM 2236 CA ASN 143 -6.986 17.352 -21.889 1.00 0.00 C +ATOM 2237 C ASN 143 -8.015 17.307 -20.726 1.00 0.00 C +ATOM 2238 O ASN 143 -8.284 18.324 -20.090 1.00 0.00 O +ATOM 2239 CB ASN 143 -7.207 18.536 -22.915 1.00 0.00 C +ATOM 2240 CG ASN 143 -6.085 18.684 -23.834 1.00 0.00 C +ATOM 2241 ND2 ASN 143 -5.093 19.399 -23.427 1.00 0.00 N +ATOM 2242 OD1 ASN 143 -6.021 18.199 -24.975 1.00 0.00 O +ATOM 2243 H ASN 143 -7.770 16.004 -23.329 1.00 0.00 H +ATOM 2244 HA ASN 143 -6.013 17.494 -21.419 1.00 0.00 H +ATOM 2245 HB2 ASN 143 -8.056 18.328 -23.566 1.00 0.00 H +ATOM 2246 HB3 ASN 143 -7.315 19.493 -22.405 1.00 0.00 H +ATOM 2247 HD21 ASN 143 -5.282 20.208 -22.849 1.00 0.00 H +ATOM 2248 HD22 ASN 143 -4.263 19.325 -24.004 1.00 0.00 H +ATOM 2249 N LEU 144 -8.424 16.057 -20.508 1.00 0.00 N +ATOM 2250 CA LEU 144 -9.361 15.734 -19.294 1.00 0.00 C +ATOM 2251 C LEU 144 -8.694 14.691 -18.499 1.00 0.00 C +ATOM 2252 O LEU 144 -8.274 13.789 -19.075 1.00 0.00 O +ATOM 2253 CB LEU 144 -10.770 15.266 -19.734 1.00 0.00 C +ATOM 2254 CG LEU 144 -11.495 16.443 -20.389 1.00 0.00 C +ATOM 2255 CD1 LEU 144 -12.814 16.053 -21.046 1.00 0.00 C +ATOM 2256 CD2 LEU 144 -11.786 17.520 -19.352 1.00 0.00 C +ATOM 2257 H LEU 144 -8.153 15.298 -21.122 1.00 0.00 H +ATOM 2258 HA LEU 144 -9.383 16.655 -18.710 1.00 0.00 H +ATOM 2259 HB2 LEU 144 -10.680 14.528 -20.530 1.00 0.00 H +ATOM 2260 HB3 LEU 144 -11.401 14.867 -18.940 1.00 0.00 H +ATOM 2261 HG LEU 144 -10.900 16.952 -21.147 1.00 0.00 H +ATOM 2262 HD11 LEU 144 -12.517 15.242 -21.712 1.00 0.00 H +ATOM 2263 HD12 LEU 144 -13.258 16.922 -21.530 1.00 0.00 H +ATOM 2264 HD13 LEU 144 -13.483 15.654 -20.284 1.00 0.00 H +ATOM 2265 HD21 LEU 144 -11.935 17.008 -18.402 1.00 0.00 H +ATOM 2266 HD22 LEU 144 -10.885 18.134 -19.329 1.00 0.00 H +ATOM 2267 HD23 LEU 144 -12.772 17.924 -19.585 1.00 0.00 H +ATOM 2268 N SER 145 -8.819 14.768 -17.187 1.00 0.00 N +ATOM 2269 CA SER 145 -8.455 13.577 -16.366 1.00 0.00 C +ATOM 2270 C SER 145 -9.386 13.547 -15.109 1.00 0.00 C +ATOM 2271 O SER 145 -10.498 14.117 -15.105 1.00 0.00 O +ATOM 2272 CB SER 145 -6.970 13.569 -15.999 1.00 0.00 C +ATOM 2273 OG SER 145 -6.535 14.543 -15.075 1.00 0.00 O +ATOM 2274 H SER 145 -9.195 15.603 -16.755 1.00 0.00 H +ATOM 2275 HA SER 145 -8.667 12.643 -16.888 1.00 0.00 H +ATOM 2276 HB2 SER 145 -6.689 12.621 -15.540 1.00 0.00 H +ATOM 2277 HB3 SER 145 -6.445 13.764 -16.934 1.00 0.00 H +ATOM 2278 HG SER 145 -6.557 15.381 -15.542 1.00 0.00 H +ATOM 2279 N PHE 146 -8.944 12.844 -14.069 1.00 0.00 N +ATOM 2280 CA PHE 146 -9.523 12.708 -12.784 1.00 0.00 C +ATOM 2281 C PHE 146 -8.429 12.352 -11.794 1.00 0.00 C +ATOM 2282 O PHE 146 -7.746 11.443 -12.077 1.00 0.00 O +ATOM 2283 CB PHE 146 -10.769 11.794 -12.790 1.00 0.00 C +ATOM 2284 CG PHE 146 -11.237 11.404 -11.371 1.00 0.00 C +ATOM 2285 CD1 PHE 146 -11.895 12.395 -10.640 1.00 0.00 C +ATOM 2286 CD2 PHE 146 -11.116 10.130 -10.814 1.00 0.00 C +ATOM 2287 CE1 PHE 146 -12.224 12.181 -9.288 1.00 0.00 C +ATOM 2288 CE2 PHE 146 -11.555 9.828 -9.526 1.00 0.00 C +ATOM 2289 CZ PHE 146 -12.048 10.855 -8.757 1.00 0.00 C +ATOM 2290 H PHE 146 -8.041 12.402 -14.193 1.00 0.00 H +ATOM 2291 HA PHE 146 -9.951 13.661 -12.475 1.00 0.00 H +ATOM 2292 HB2 PHE 146 -11.605 12.304 -13.268 1.00 0.00 H +ATOM 2293 HB3 PHE 146 -10.624 10.873 -13.355 1.00 0.00 H +ATOM 2294 HD1 PHE 146 -12.057 13.387 -11.036 1.00 0.00 H +ATOM 2295 HD2 PHE 146 -10.693 9.349 -11.429 1.00 0.00 H +ATOM 2296 HE1 PHE 146 -12.642 12.938 -8.642 1.00 0.00 H +ATOM 2297 HE2 PHE 146 -11.478 8.832 -9.114 1.00 0.00 H +ATOM 2298 HZ PHE 146 -12.333 10.686 -7.729 1.00 0.00 H +ATOM 2299 N PRO 147 -8.300 12.994 -10.599 1.00 0.00 N +ATOM 2300 CA PRO 147 -7.325 12.573 -9.548 1.00 0.00 C +ATOM 2301 C PRO 147 -7.840 11.427 -8.679 1.00 0.00 C +ATOM 2302 O PRO 147 -8.165 11.620 -7.509 1.00 0.00 O +ATOM 2303 CB PRO 147 -7.119 13.881 -8.754 1.00 0.00 C +ATOM 2304 CG PRO 147 -8.521 14.429 -8.681 1.00 0.00 C +ATOM 2305 CD PRO 147 -8.953 14.264 -10.140 1.00 0.00 C +ATOM 2306 HA PRO 147 -6.322 12.372 -9.926 1.00 0.00 H +ATOM 2307 HB2 PRO 147 -6.678 13.636 -7.787 1.00 0.00 H +ATOM 2308 HB3 PRO 147 -6.445 14.509 -9.336 1.00 0.00 H +ATOM 2309 HG2 PRO 147 -9.241 13.870 -8.084 1.00 0.00 H +ATOM 2310 HG3 PRO 147 -8.456 15.439 -8.275 1.00 0.00 H +ATOM 2311 HD2 PRO 147 -10.045 14.275 -10.246 1.00 0.00 H +ATOM 2312 HD3 PRO 147 -8.481 15.145 -10.590 1.00 0.00 H +ATOM 2313 N GLY 148 -7.860 10.169 -9.157 1.00 0.00 N +ATOM 2314 CA GLY 148 -8.277 8.995 -8.441 1.00 0.00 C +ATOM 2315 C GLY 148 -7.192 8.076 -7.880 1.00 0.00 C +ATOM 2316 O GLY 148 -7.465 7.283 -6.988 1.00 0.00 O +ATOM 2317 H GLY 148 -7.571 10.045 -10.120 1.00 0.00 H +ATOM 2318 HA2 GLY 148 -8.951 9.330 -7.653 1.00 0.00 H +ATOM 2319 HA3 GLY 148 -8.899 8.429 -9.135 1.00 0.00 H +ATOM 2320 N GLY 149 -5.914 8.197 -8.379 1.00 0.00 N +ATOM 2321 CA GLY 149 -4.762 7.355 -8.086 1.00 0.00 C +ATOM 2322 C GLY 149 -3.931 7.016 -9.347 1.00 0.00 C +ATOM 2323 O GLY 149 -4.195 7.500 -10.462 1.00 0.00 O +ATOM 2324 H GLY 149 -5.720 8.978 -8.994 1.00 0.00 H +ATOM 2325 HA2 GLY 149 -4.124 7.908 -7.396 1.00 0.00 H +ATOM 2326 HA3 GLY 149 -5.121 6.445 -7.604 1.00 0.00 H +ATOM 2327 N VAL 150 -2.983 6.110 -9.092 1.00 0.00 N +ATOM 2328 CA VAL 150 -2.016 5.695 -10.134 1.00 0.00 C +ATOM 2329 C VAL 150 -2.256 4.185 -10.588 1.00 0.00 C +ATOM 2330 O VAL 150 -2.121 3.873 -11.757 1.00 0.00 O +ATOM 2331 CB VAL 150 -0.607 6.134 -9.757 1.00 0.00 C +ATOM 2332 CG1 VAL 150 -0.233 5.623 -8.425 1.00 0.00 C +ATOM 2333 CG2 VAL 150 0.313 5.610 -10.807 1.00 0.00 C +ATOM 2334 H VAL 150 -2.769 5.746 -8.171 1.00 0.00 H +ATOM 2335 HA VAL 150 -2.236 6.169 -11.091 1.00 0.00 H +ATOM 2336 HB VAL 150 -0.512 7.208 -9.595 1.00 0.00 H +ATOM 2337 HG11 VAL 150 0.827 5.645 -8.172 1.00 0.00 H +ATOM 2338 HG12 VAL 150 -0.762 6.283 -7.738 1.00 0.00 H +ATOM 2339 HG13 VAL 150 -0.559 4.584 -8.478 1.00 0.00 H +ATOM 2340 HG21 VAL 150 0.075 5.963 -11.811 1.00 0.00 H +ATOM 2341 HG22 VAL 150 0.254 4.524 -10.736 1.00 0.00 H +ATOM 2342 HG23 VAL 150 1.364 5.834 -10.624 1.00 0.00 H +ATOM 2343 N ALA 151 -2.548 3.283 -9.639 1.00 0.00 N +ATOM 2344 CA ALA 151 -2.640 1.857 -9.908 1.00 0.00 C +ATOM 2345 C ALA 151 -4.061 1.556 -10.566 1.00 0.00 C +ATOM 2346 O ALA 151 -5.008 1.375 -9.864 1.00 0.00 O +ATOM 2347 CB ALA 151 -2.433 1.073 -8.597 1.00 0.00 C +ATOM 2348 H ALA 151 -2.819 3.606 -8.718 1.00 0.00 H +ATOM 2349 HA ALA 151 -1.849 1.644 -10.628 1.00 0.00 H +ATOM 2350 HB1 ALA 151 -1.474 1.328 -8.147 1.00 0.00 H +ATOM 2351 HB2 ALA 151 -2.547 0.000 -8.748 1.00 0.00 H +ATOM 2352 HB3 ALA 151 -3.207 1.311 -7.867 1.00 0.00 H +ATOM 2353 N HID 152 -4.078 1.341 -11.887 1.00 0.00 N +ATOM 2354 CA HID 152 -5.316 1.294 -12.655 1.00 0.00 C +ATOM 2355 C HID 152 -6.335 0.169 -12.141 1.00 0.00 C +ATOM 2356 O HID 152 -7.415 0.114 -12.662 1.00 0.00 O +ATOM 2357 CB HID 152 -4.992 1.108 -14.187 1.00 0.00 C +ATOM 2358 CG HID 152 -4.476 -0.237 -14.522 1.00 0.00 C +ATOM 2359 CD2 HID 152 -5.156 -1.220 -15.202 1.00 0.00 C +ATOM 2360 ND1 HID 152 -3.258 -0.754 -14.171 1.00 0.00 N +ATOM 2361 CE1 HID 152 -3.182 -2.010 -14.644 1.00 0.00 C +ATOM 2362 NE2 HID 152 -4.332 -2.397 -15.263 1.00 0.00 N +ATOM 2363 H HID 152 -3.166 1.376 -12.329 1.00 0.00 H +ATOM 2364 HA HID 152 -5.817 2.256 -12.544 1.00 0.00 H +ATOM 2365 HB2 HID 152 -5.750 1.429 -14.901 1.00 0.00 H +ATOM 2366 HB3 HID 152 -4.184 1.777 -14.484 1.00 0.00 H +ATOM 2367 HD1 HID 152 -2.429 -0.286 -13.835 1.00 0.00 H +ATOM 2368 HD2 HID 152 -6.142 -1.119 -15.632 1.00 0.00 H +ATOM 2369 HE1 HID 152 -2.348 -2.688 -14.538 1.00 0.00 H +ATOM 2370 N THR 153 -5.849 -0.785 -11.366 1.00 0.00 N +ATOM 2371 CA THR 153 -6.510 -2.009 -10.949 1.00 0.00 C +ATOM 2372 C THR 153 -7.561 -1.770 -9.898 1.00 0.00 C +ATOM 2373 O THR 153 -8.441 -2.598 -9.634 1.00 0.00 O +ATOM 2374 CB THR 153 -5.398 -2.981 -10.454 1.00 0.00 C +ATOM 2375 CG2 THR 153 -4.415 -3.334 -11.643 1.00 0.00 C +ATOM 2376 OG1 THR 153 -4.522 -2.380 -9.525 1.00 0.00 O +ATOM 2377 H THR 153 -5.031 -0.568 -10.811 1.00 0.00 H +ATOM 2378 HA THR 153 -7.135 -2.398 -11.752 1.00 0.00 H +ATOM 2379 HB THR 153 -5.972 -3.833 -10.089 1.00 0.00 H +ATOM 2380 HG1 THR 153 -4.229 -3.075 -8.931 1.00 0.00 H +ATOM 2381 HG21 THR 153 -4.961 -3.408 -12.584 1.00 0.00 H +ATOM 2382 HG22 THR 153 -3.944 -4.300 -11.458 1.00 0.00 H +ATOM 2383 HG23 THR 153 -3.591 -2.631 -11.763 1.00 0.00 H +ATOM 2384 N ILE 154 -7.460 -0.591 -9.209 1.00 0.00 N +ATOM 2385 CA ILE 154 -8.382 -0.277 -8.105 1.00 0.00 C +ATOM 2386 C ILE 154 -9.852 -0.254 -8.466 1.00 0.00 C +ATOM 2387 O ILE 154 -10.202 0.252 -9.538 1.00 0.00 O +ATOM 2388 CB ILE 154 -7.864 1.042 -7.454 1.00 0.00 C +ATOM 2389 CG1 ILE 154 -6.610 0.828 -6.584 1.00 0.00 C +ATOM 2390 CG2 ILE 154 -8.891 1.742 -6.540 1.00 0.00 C +ATOM 2391 CD1 ILE 154 -5.758 2.039 -6.391 1.00 0.00 C +ATOM 2392 H ILE 154 -6.673 0.011 -9.422 1.00 0.00 H +ATOM 2393 HA ILE 154 -8.308 -1.056 -7.347 1.00 0.00 H +ATOM 2394 HB ILE 154 -7.663 1.695 -8.303 1.00 0.00 H +ATOM 2395 HG12 ILE 154 -6.934 0.408 -5.632 1.00 0.00 H +ATOM 2396 HG13 ILE 154 -5.959 0.094 -7.059 1.00 0.00 H +ATOM 2397 HG21 ILE 154 -8.368 2.580 -6.080 1.00 0.00 H +ATOM 2398 HG22 ILE 154 -9.317 1.182 -5.707 1.00 0.00 H +ATOM 2399 HG23 ILE 154 -9.652 2.081 -7.243 1.00 0.00 H +ATOM 2400 HD11 ILE 154 -5.979 2.677 -7.247 1.00 0.00 H +ATOM 2401 HD12 ILE 154 -4.715 1.750 -6.262 1.00 0.00 H +ATOM 2402 HD13 ILE 154 -6.130 2.593 -5.529 1.00 0.00 H +ATOM 2403 N GLY 155 -10.728 -0.739 -7.578 1.00 0.00 N +ATOM 2404 CA GLY 155 -12.168 -0.693 -7.780 1.00 0.00 C +ATOM 2405 C GLY 155 -12.579 0.804 -7.512 1.00 0.00 C +ATOM 2406 O GLY 155 -12.099 1.516 -6.637 1.00 0.00 O +ATOM 2407 H GLY 155 -10.344 -1.081 -6.705 1.00 0.00 H +ATOM 2408 HA2 GLY 155 -12.389 -0.848 -8.836 1.00 0.00 H +ATOM 2409 HA3 GLY 155 -12.714 -1.261 -7.027 1.00 0.00 H +ATOM 2410 N VAL 156 -13.499 1.297 -8.356 1.00 0.00 N +ATOM 2411 CA VAL 156 -13.936 2.667 -8.326 1.00 0.00 C +ATOM 2412 C VAL 156 -14.642 2.967 -6.962 1.00 0.00 C +ATOM 2413 O VAL 156 -14.365 3.934 -6.232 1.00 0.00 O +ATOM 2414 CB VAL 156 -14.773 2.993 -9.527 1.00 0.00 C +ATOM 2415 CG1 VAL 156 -15.607 4.188 -9.315 1.00 0.00 C +ATOM 2416 CG2 VAL 156 -13.742 3.246 -10.713 1.00 0.00 C +ATOM 2417 H VAL 156 -13.795 0.656 -9.083 1.00 0.00 H +ATOM 2418 HA VAL 156 -13.118 3.387 -8.353 1.00 0.00 H +ATOM 2419 HB VAL 156 -15.429 2.134 -9.669 1.00 0.00 H +ATOM 2420 HG11 VAL 156 -15.100 4.974 -8.755 1.00 0.00 H +ATOM 2421 HG12 VAL 156 -15.876 4.594 -10.290 1.00 0.00 H +ATOM 2422 HG13 VAL 156 -16.535 3.948 -8.796 1.00 0.00 H +ATOM 2423 HG21 VAL 156 -13.150 4.149 -10.564 1.00 0.00 H +ATOM 2424 HG22 VAL 156 -14.315 3.147 -11.635 1.00 0.00 H +ATOM 2425 HG23 VAL 156 -13.043 2.410 -10.685 1.00 0.00 H +ATOM 2426 N GLY 157 -15.568 2.106 -6.530 1.00 0.00 N +ATOM 2427 CA GLY 157 -16.345 2.165 -5.323 1.00 0.00 C +ATOM 2428 C GLY 157 -15.547 2.554 -4.074 1.00 0.00 C +ATOM 2429 O GLY 157 -15.624 3.621 -3.382 1.00 0.00 O +ATOM 2430 H GLY 157 -15.982 1.491 -7.220 1.00 0.00 H +ATOM 2431 HA2 GLY 157 -17.068 2.978 -5.393 1.00 0.00 H +ATOM 2432 HA3 GLY 157 -16.813 1.186 -5.221 1.00 0.00 H +ATOM 2433 N GLY 158 -14.737 1.603 -3.619 1.00 0.00 N +ATOM 2434 CA GLY 158 -13.823 1.682 -2.474 1.00 0.00 C +ATOM 2435 C GLY 158 -12.746 2.701 -2.533 1.00 0.00 C +ATOM 2436 O GLY 158 -11.997 2.812 -1.562 1.00 0.00 O +ATOM 2437 H GLY 158 -14.694 0.775 -4.201 1.00 0.00 H +ATOM 2438 HA2 GLY 158 -14.376 1.822 -1.545 1.00 0.00 H +ATOM 2439 HA3 GLY 158 -13.303 0.725 -2.421 1.00 0.00 H +ATOM 2440 N GLN 159 -12.619 3.521 -3.588 1.00 0.00 N +ATOM 2441 CA GLN 159 -11.763 4.625 -3.713 1.00 0.00 C +ATOM 2442 C GLN 159 -12.514 5.964 -3.483 1.00 0.00 C +ATOM 2443 O GLN 159 -12.016 6.882 -2.892 1.00 0.00 O +ATOM 2444 CB GLN 159 -11.010 4.616 -5.122 1.00 0.00 C +ATOM 2445 CG GLN 159 -9.918 5.669 -5.240 1.00 0.00 C +ATOM 2446 CD GLN 159 -8.815 5.629 -4.112 1.00 0.00 C +ATOM 2447 NE2 GLN 159 -7.797 6.431 -4.327 1.00 0.00 N +ATOM 2448 OE1 GLN 159 -8.843 4.857 -3.184 1.00 0.00 O +ATOM 2449 H GLN 159 -13.172 3.249 -4.391 1.00 0.00 H +ATOM 2450 HA GLN 159 -11.091 4.493 -2.865 1.00 0.00 H +ATOM 2451 HB2 GLN 159 -10.661 3.622 -5.400 1.00 0.00 H +ATOM 2452 HB3 GLN 159 -11.766 4.890 -5.858 1.00 0.00 H +ATOM 2453 HG2 GLN 159 -9.518 5.601 -6.252 1.00 0.00 H +ATOM 2454 HG3 GLN 159 -10.442 6.625 -5.245 1.00 0.00 H +ATOM 2455 HE21 GLN 159 -6.985 6.358 -3.725 1.00 0.00 H +ATOM 2456 HE22 GLN 159 -7.706 6.885 -5.228 1.00 0.00 H +ATOM 2457 N LEU 160 -13.620 6.121 -4.113 1.00 0.00 N +ATOM 2458 CA LEU 160 -14.461 7.307 -4.003 1.00 0.00 C +ATOM 2459 C LEU 160 -15.229 7.407 -2.665 1.00 0.00 C +ATOM 2460 O LEU 160 -15.557 8.464 -2.180 1.00 0.00 O +ATOM 2461 CB LEU 160 -15.502 7.408 -5.223 1.00 0.00 C +ATOM 2462 CG LEU 160 -14.893 7.335 -6.628 1.00 0.00 C +ATOM 2463 CD1 LEU 160 -16.051 7.450 -7.616 1.00 0.00 C +ATOM 2464 CD2 LEU 160 -13.676 8.232 -6.952 1.00 0.00 C +ATOM 2465 H LEU 160 -13.935 5.416 -4.768 1.00 0.00 H +ATOM 2466 HA LEU 160 -13.913 8.236 -4.156 1.00 0.00 H +ATOM 2467 HB2 LEU 160 -16.217 6.597 -5.092 1.00 0.00 H +ATOM 2468 HB3 LEU 160 -16.156 8.276 -5.145 1.00 0.00 H +ATOM 2469 HG LEU 160 -14.635 6.280 -6.719 1.00 0.00 H +ATOM 2470 HD11 LEU 160 -16.587 8.397 -7.554 1.00 0.00 H +ATOM 2471 HD12 LEU 160 -16.744 6.610 -7.562 1.00 0.00 H +ATOM 2472 HD13 LEU 160 -15.636 7.454 -8.624 1.00 0.00 H +ATOM 2473 HD21 LEU 160 -13.295 8.057 -7.958 1.00 0.00 H +ATOM 2474 HD22 LEU 160 -13.908 9.290 -6.835 1.00 0.00 H +ATOM 2475 HD23 LEU 160 -12.935 7.982 -6.192 1.00 0.00 H +ATOM 2476 N GLY 161 -15.484 6.203 -2.064 1.00 0.00 N +ATOM 2477 CA GLY 161 -15.980 5.944 -0.672 1.00 0.00 C +ATOM 2478 C GLY 161 -14.987 5.917 0.407 1.00 0.00 C +ATOM 2479 O GLY 161 -15.343 6.014 1.582 1.00 0.00 O +ATOM 2480 H GLY 161 -15.272 5.337 -2.546 1.00 0.00 H +ATOM 2481 HA2 GLY 161 -16.751 6.663 -0.394 1.00 0.00 H +ATOM 2482 HA3 GLY 161 -16.443 4.961 -0.748 1.00 0.00 H +ATOM 2483 N GLY 162 -13.720 5.709 0.040 1.00 0.00 N +ATOM 2484 CA GLY 162 -12.669 5.352 0.958 1.00 0.00 C +ATOM 2485 C GLY 162 -11.747 6.458 1.494 1.00 0.00 C +ATOM 2486 O GLY 162 -10.843 6.209 2.233 1.00 0.00 O +ATOM 2487 H GLY 162 -13.438 5.793 -0.929 1.00 0.00 H +ATOM 2488 HA2 GLY 162 -13.032 4.849 1.855 1.00 0.00 H +ATOM 2489 HA3 GLY 162 -11.902 4.777 0.439 1.00 0.00 H +ATOM 2490 N GLY 163 -11.977 7.681 1.072 1.00 0.00 N +ATOM 2491 CA GLY 163 -11.164 8.848 1.331 1.00 0.00 C +ATOM 2492 C GLY 163 -10.045 9.088 0.346 1.00 0.00 C +ATOM 2493 O GLY 163 -8.951 9.571 0.617 1.00 0.00 O +ATOM 2494 H GLY 163 -12.844 7.756 0.555 1.00 0.00 H +ATOM 2495 HA2 GLY 163 -11.782 9.746 1.352 1.00 0.00 H +ATOM 2496 HA3 GLY 163 -10.788 8.823 2.354 1.00 0.00 H +ATOM 2497 N GLY 164 -10.234 8.600 -0.918 1.00 0.00 N +ATOM 2498 CA GLY 164 -9.096 8.202 -1.753 1.00 0.00 C +ATOM 2499 C GLY 164 -8.005 9.253 -2.085 1.00 0.00 C +ATOM 2500 O GLY 164 -8.265 10.345 -2.539 1.00 0.00 O +ATOM 2501 H GLY 164 -11.197 8.559 -1.230 1.00 0.00 H +ATOM 2502 HA2 GLY 164 -8.608 7.330 -1.316 1.00 0.00 H +ATOM 2503 HA3 GLY 164 -9.470 7.944 -2.743 1.00 0.00 H +ATOM 2504 N TYR 165 -6.737 8.891 -2.013 1.00 0.00 N +ATOM 2505 CA TYR 165 -5.608 9.756 -2.474 1.00 0.00 C +ATOM 2506 C TYR 165 -5.463 9.677 -4.015 1.00 0.00 C +ATOM 2507 O TYR 165 -5.335 8.613 -4.536 1.00 0.00 O +ATOM 2508 CB TYR 165 -4.344 9.362 -1.807 1.00 0.00 C +ATOM 2509 CG TYR 165 -3.061 10.006 -2.453 1.00 0.00 C +ATOM 2510 CD1 TYR 165 -2.847 11.460 -2.498 1.00 0.00 C +ATOM 2511 CD2 TYR 165 -2.047 9.052 -2.769 1.00 0.00 C +ATOM 2512 CE1 TYR 165 -1.641 11.909 -2.913 1.00 0.00 C +ATOM 2513 CE2 TYR 165 -0.794 9.608 -3.131 1.00 0.00 C +ATOM 2514 CZ TYR 165 -0.677 11.006 -3.270 1.00 0.00 C +ATOM 2515 OH TYR 165 0.528 11.357 -3.790 1.00 0.00 O +ATOM 2516 H TYR 165 -6.531 7.916 -1.830 1.00 0.00 H +ATOM 2517 HA TYR 165 -5.891 10.756 -2.144 1.00 0.00 H +ATOM 2518 HB2 TYR 165 -4.297 9.652 -0.757 1.00 0.00 H +ATOM 2519 HB3 TYR 165 -4.257 8.276 -1.769 1.00 0.00 H +ATOM 2520 HD1 TYR 165 -3.641 12.085 -2.115 1.00 0.00 H +ATOM 2521 HD2 TYR 165 -2.202 7.992 -2.633 1.00 0.00 H +ATOM 2522 HE1 TYR 165 -1.377 12.957 -2.919 1.00 0.00 H +ATOM 2523 HE2 TYR 165 0.016 9.002 -3.510 1.00 0.00 H +ATOM 2524 HH TYR 165 0.696 12.298 -3.703 1.00 0.00 H +ATOM 2525 N GLY 166 -5.389 10.800 -4.714 1.00 0.00 N +ATOM 2526 CA GLY 166 -5.395 10.816 -6.129 1.00 0.00 C +ATOM 2527 C GLY 166 -4.132 10.618 -6.881 1.00 0.00 C +ATOM 2528 O GLY 166 -4.108 10.654 -8.096 1.00 0.00 O +ATOM 2529 H GLY 166 -5.334 11.689 -4.232 1.00 0.00 H +ATOM 2530 HA2 GLY 166 -6.195 10.183 -6.515 1.00 0.00 H +ATOM 2531 HA3 GLY 166 -5.633 11.838 -6.425 1.00 0.00 H +ATOM 2532 N TYR 167 -3.052 10.253 -6.221 1.00 0.00 N +ATOM 2533 CA TYR 167 -1.660 10.475 -6.707 1.00 0.00 C +ATOM 2534 C TYR 167 -1.350 11.872 -7.167 1.00 0.00 C +ATOM 2535 O TYR 167 -0.438 12.418 -6.594 1.00 0.00 O +ATOM 2536 CB TYR 167 -1.291 9.303 -7.665 1.00 0.00 C +ATOM 2537 CG TYR 167 0.073 9.558 -8.318 1.00 0.00 C +ATOM 2538 CD1 TYR 167 0.184 10.390 -9.499 1.00 0.00 C +ATOM 2539 CD2 TYR 167 1.301 9.175 -7.591 1.00 0.00 C +ATOM 2540 CE1 TYR 167 1.488 10.515 -10.105 1.00 0.00 C +ATOM 2541 CE2 TYR 167 2.503 9.248 -8.308 1.00 0.00 C +ATOM 2542 CZ TYR 167 2.627 9.938 -9.504 1.00 0.00 C +ATOM 2543 OH TYR 167 3.832 10.174 -10.060 1.00 0.00 O +ATOM 2544 H TYR 167 -3.140 10.051 -5.232 1.00 0.00 H +ATOM 2545 HA TYR 167 -0.986 10.331 -5.862 1.00 0.00 H +ATOM 2546 HB2 TYR 167 -1.364 8.415 -7.037 1.00 0.00 H +ATOM 2547 HB3 TYR 167 -1.965 9.348 -8.521 1.00 0.00 H +ATOM 2548 HD1 TYR 167 -0.709 10.558 -10.083 1.00 0.00 H +ATOM 2549 HD2 TYR 167 1.155 8.704 -6.629 1.00 0.00 H +ATOM 2550 HE1 TYR 167 1.544 10.961 -11.087 1.00 0.00 H +ATOM 2551 HE2 TYR 167 3.391 8.844 -7.846 1.00 0.00 H +ATOM 2552 HH TYR 167 4.533 9.610 -9.726 1.00 0.00 H +ATOM 2553 N SER 168 -1.973 12.460 -8.195 1.00 0.00 N +ATOM 2554 CA SER 168 -1.711 13.816 -8.690 1.00 0.00 C +ATOM 2555 C SER 168 -2.150 15.011 -7.765 1.00 0.00 C +ATOM 2556 O SER 168 -2.061 16.175 -8.122 1.00 0.00 O +ATOM 2557 CB SER 168 -2.251 13.966 -10.143 1.00 0.00 C +ATOM 2558 OG SER 168 -3.721 13.848 -10.103 1.00 0.00 O +ATOM 2559 H SER 168 -2.818 12.052 -8.577 1.00 0.00 H +ATOM 2560 HA SER 168 -0.627 13.930 -8.714 1.00 0.00 H +ATOM 2561 HB2 SER 168 -1.983 14.945 -10.540 1.00 0.00 H +ATOM 2562 HB3 SER 168 -1.870 13.202 -10.821 1.00 0.00 H +ATOM 2563 HG SER 168 -4.091 13.812 -10.988 1.00 0.00 H +ATOM 2564 N THR 169 -2.551 14.686 -6.487 1.00 0.00 N +ATOM 2565 CA THR 169 -3.347 15.448 -5.462 1.00 0.00 C +ATOM 2566 C THR 169 -2.854 16.949 -5.378 1.00 0.00 C +ATOM 2567 O THR 169 -3.679 17.834 -5.457 1.00 0.00 O +ATOM 2568 CB THR 169 -3.471 14.783 -4.123 1.00 0.00 C +ATOM 2569 CG2 THR 169 -3.885 15.624 -2.920 1.00 0.00 C +ATOM 2570 OG1 THR 169 -4.487 13.875 -4.363 1.00 0.00 O +ATOM 2571 H THR 169 -2.417 13.695 -6.326 1.00 0.00 H +ATOM 2572 HA THR 169 -4.356 15.436 -5.876 1.00 0.00 H +ATOM 2573 HB THR 169 -2.523 14.321 -3.844 1.00 0.00 H +ATOM 2574 HG1 THR 169 -5.284 14.411 -4.349 1.00 0.00 H +ATOM 2575 HG21 THR 169 -4.804 16.161 -3.153 1.00 0.00 H +ATOM 2576 HG22 THR 169 -3.097 16.356 -2.740 1.00 0.00 H +ATOM 2577 HG23 THR 169 -3.991 15.004 -2.030 1.00 0.00 H +ATOM 2578 N ARG 170 -1.547 17.246 -5.490 1.00 0.00 N +ATOM 2579 CA ARG 170 -1.023 18.615 -5.411 1.00 0.00 C +ATOM 2580 C ARG 170 -1.592 19.694 -6.414 1.00 0.00 C +ATOM 2581 O ARG 170 -1.469 20.825 -6.124 1.00 0.00 O +ATOM 2582 CB ARG 170 0.551 18.563 -5.578 1.00 0.00 C +ATOM 2583 CG ARG 170 1.124 18.045 -4.286 1.00 0.00 C +ATOM 2584 CD ARG 170 2.677 18.044 -4.153 1.00 0.00 C +ATOM 2585 NE ARG 170 3.118 19.397 -3.621 1.00 0.00 N +ATOM 2586 CZ ARG 170 3.656 20.420 -4.239 1.00 0.00 C +ATOM 2587 NH1 ARG 170 3.919 20.422 -5.486 1.00 0.00 N1+ +ATOM 2588 NH2 ARG 170 3.898 21.458 -3.548 1.00 0.00 N +ATOM 2589 H ARG 170 -1.003 16.418 -5.701 1.00 0.00 H +ATOM 2590 HA ARG 170 -1.169 18.987 -4.397 1.00 0.00 H +ATOM 2591 HB2 ARG 170 0.862 17.834 -6.327 1.00 0.00 H +ATOM 2592 HB3 ARG 170 0.954 19.549 -5.807 1.00 0.00 H +ATOM 2593 HG2 ARG 170 0.780 18.740 -3.520 1.00 0.00 H +ATOM 2594 HG3 ARG 170 0.652 17.096 -4.033 1.00 0.00 H +ATOM 2595 HD2 ARG 170 3.023 17.398 -3.347 1.00 0.00 H +ATOM 2596 HD3 ARG 170 3.151 17.678 -5.064 1.00 0.00 H +ATOM 2597 HE ARG 170 2.844 19.586 -2.667 1.00 0.00 H +ATOM 2598 HH11 ARG 170 4.116 19.519 -5.895 1.00 0.00 H +ATOM 2599 HH12 ARG 170 4.035 21.320 -5.932 1.00 0.00 H +ATOM 2600 HH21 ARG 170 3.782 21.438 -2.544 1.00 0.00 H +ATOM 2601 HH22 ARG 170 4.179 22.353 -3.922 1.00 0.00 H +ATOM 2602 N LYS 171 -2.283 19.282 -7.430 1.00 0.00 N +ATOM 2603 CA LYS 171 -2.926 20.152 -8.473 1.00 0.00 C +ATOM 2604 C LYS 171 -4.448 20.230 -8.420 1.00 0.00 C +ATOM 2605 O LYS 171 -5.084 21.082 -9.115 1.00 0.00 O +ATOM 2606 CB LYS 171 -2.442 19.787 -9.870 1.00 0.00 C +ATOM 2607 CG LYS 171 -2.692 20.845 -10.933 1.00 0.00 C +ATOM 2608 CD LYS 171 -1.938 20.480 -12.173 1.00 0.00 C +ATOM 2609 CE LYS 171 -2.168 21.515 -13.292 1.00 0.00 C +ATOM 2610 NZ LYS 171 -1.667 22.907 -12.980 1.00 0.00 N1+ +ATOM 2611 H LYS 171 -2.577 18.319 -7.537 1.00 0.00 H +ATOM 2612 HA LYS 171 -2.472 21.129 -8.306 1.00 0.00 H +ATOM 2613 HB2 LYS 171 -1.365 19.621 -9.842 1.00 0.00 H +ATOM 2614 HB3 LYS 171 -2.954 18.878 -10.185 1.00 0.00 H +ATOM 2615 HG2 LYS 171 -3.757 20.853 -11.166 1.00 0.00 H +ATOM 2616 HG3 LYS 171 -2.469 21.809 -10.475 1.00 0.00 H +ATOM 2617 HD2 LYS 171 -0.882 20.347 -11.937 1.00 0.00 H +ATOM 2618 HD3 LYS 171 -2.334 19.540 -12.559 1.00 0.00 H +ATOM 2619 HE2 LYS 171 -1.639 21.118 -14.158 1.00 0.00 H +ATOM 2620 HE3 LYS 171 -3.233 21.640 -13.486 1.00 0.00 H +ATOM 2621 HZ1 LYS 171 -0.810 22.867 -12.448 1.00 0.00 H +ATOM 2622 HZ2 LYS 171 -2.377 23.286 -12.369 1.00 0.00 H +ATOM 2623 HZ3 LYS 171 -1.546 23.519 -13.774 1.00 0.00 H +ATOM 2624 N TYR 172 -5.133 19.327 -7.621 1.00 0.00 N +ATOM 2625 CA TYR 172 -6.568 19.062 -7.795 1.00 0.00 C +ATOM 2626 C TYR 172 -7.261 18.581 -6.601 1.00 0.00 C +ATOM 2627 O TYR 172 -8.494 18.555 -6.445 1.00 0.00 O +ATOM 2628 CB TYR 172 -6.738 17.972 -8.824 1.00 0.00 C +ATOM 2629 CG TYR 172 -6.064 18.192 -10.185 1.00 0.00 C +ATOM 2630 CD1 TYR 172 -6.553 19.276 -10.985 1.00 0.00 C +ATOM 2631 CD2 TYR 172 -5.159 17.305 -10.777 1.00 0.00 C +ATOM 2632 CE1 TYR 172 -5.935 19.592 -12.220 1.00 0.00 C +ATOM 2633 CE2 TYR 172 -4.640 17.595 -12.056 1.00 0.00 C +ATOM 2634 CZ TYR 172 -4.903 18.820 -12.707 1.00 0.00 C +ATOM 2635 OH TYR 172 -4.487 19.101 -13.984 1.00 0.00 O +ATOM 2636 H TYR 172 -4.618 18.584 -7.164 1.00 0.00 H +ATOM 2637 HA TYR 172 -7.133 19.878 -8.247 1.00 0.00 H +ATOM 2638 HB2 TYR 172 -6.377 17.002 -8.485 1.00 0.00 H +ATOM 2639 HB3 TYR 172 -7.777 17.867 -9.137 1.00 0.00 H +ATOM 2640 HD1 TYR 172 -7.411 19.770 -10.554 1.00 0.00 H +ATOM 2641 HD2 TYR 172 -4.886 16.438 -10.194 1.00 0.00 H +ATOM 2642 HE1 TYR 172 -6.263 20.464 -12.766 1.00 0.00 H +ATOM 2643 HE2 TYR 172 -3.976 16.856 -12.479 1.00 0.00 H +ATOM 2644 HH TYR 172 -5.113 19.666 -14.442 1.00 0.00 H +ATOM 2645 N GLY 173 -6.515 18.108 -5.651 1.00 0.00 N +ATOM 2646 CA GLY 173 -6.970 17.581 -4.375 1.00 0.00 C +ATOM 2647 C GLY 173 -7.288 16.078 -4.461 1.00 0.00 C +ATOM 2648 O GLY 173 -6.730 15.419 -5.363 1.00 0.00 O +ATOM 2649 H GLY 173 -5.505 18.165 -5.699 1.00 0.00 H +ATOM 2650 HA2 GLY 173 -6.172 17.751 -3.652 1.00 0.00 H +ATOM 2651 HA3 GLY 173 -7.896 18.085 -4.096 1.00 0.00 H +ATOM 2652 N LEU 174 -7.972 15.571 -3.433 1.00 0.00 N +ATOM 2653 CA LEU 174 -8.300 14.165 -3.265 1.00 0.00 C +ATOM 2654 C LEU 174 -9.463 13.623 -4.110 1.00 0.00 C +ATOM 2655 O LEU 174 -10.273 14.323 -4.678 1.00 0.00 O +ATOM 2656 CB LEU 174 -8.687 13.985 -1.729 1.00 0.00 C +ATOM 2657 CG LEU 174 -7.629 14.431 -0.698 1.00 0.00 C +ATOM 2658 CD1 LEU 174 -8.101 14.428 0.747 1.00 0.00 C +ATOM 2659 CD2 LEU 174 -6.294 13.850 -0.704 1.00 0.00 C +ATOM 2660 H LEU 174 -8.495 16.272 -2.921 1.00 0.00 H +ATOM 2661 HA LEU 174 -7.445 13.520 -3.468 1.00 0.00 H +ATOM 2662 HB2 LEU 174 -9.606 14.540 -1.543 1.00 0.00 H +ATOM 2663 HB3 LEU 174 -8.831 12.905 -1.709 1.00 0.00 H +ATOM 2664 HG LEU 174 -7.435 15.501 -0.778 1.00 0.00 H +ATOM 2665 HD11 LEU 174 -7.311 14.625 1.471 1.00 0.00 H +ATOM 2666 HD12 LEU 174 -8.526 13.452 0.982 1.00 0.00 H +ATOM 2667 HD13 LEU 174 -8.860 15.149 1.049 1.00 0.00 H +ATOM 2668 HD21 LEU 174 -5.979 13.690 -1.736 1.00 0.00 H +ATOM 2669 HD22 LEU 174 -5.551 14.434 -0.161 1.00 0.00 H +ATOM 2670 HD23 LEU 174 -6.373 12.817 -0.364 1.00 0.00 H +ATOM 2671 N ALA 175 -9.545 12.335 -4.215 1.00 0.00 N +ATOM 2672 CA ALA 175 -10.534 11.669 -5.096 1.00 0.00 C +ATOM 2673 C ALA 175 -11.957 12.037 -4.745 1.00 0.00 C +ATOM 2674 O ALA 175 -12.768 12.601 -5.513 1.00 0.00 O +ATOM 2675 CB ALA 175 -10.365 10.180 -5.081 1.00 0.00 C +ATOM 2676 H ALA 175 -8.885 11.744 -3.724 1.00 0.00 H +ATOM 2677 HA ALA 175 -10.378 11.967 -6.133 1.00 0.00 H +ATOM 2678 HB1 ALA 175 -10.268 9.786 -4.069 1.00 0.00 H +ATOM 2679 HB2 ALA 175 -9.441 9.881 -5.576 1.00 0.00 H +ATOM 2680 HB3 ALA 175 -11.244 9.713 -5.525 1.00 0.00 H +ATOM 2681 N SER 176 -12.169 11.906 -3.458 1.00 0.00 N +ATOM 2682 CA SER 176 -13.391 12.306 -2.730 1.00 0.00 C +ATOM 2683 C SER 176 -13.757 13.784 -2.878 1.00 0.00 C +ATOM 2684 O SER 176 -14.941 14.113 -2.963 1.00 0.00 O +ATOM 2685 CB SER 176 -13.307 11.837 -1.281 1.00 0.00 C +ATOM 2686 OG SER 176 -13.157 10.468 -1.222 1.00 0.00 O +ATOM 2687 H SER 176 -11.454 11.456 -2.900 1.00 0.00 H +ATOM 2688 HA SER 176 -14.138 11.684 -3.224 1.00 0.00 H +ATOM 2689 HB2 SER 176 -12.451 12.221 -0.725 1.00 0.00 H +ATOM 2690 HB3 SER 176 -14.215 12.240 -0.834 1.00 0.00 H +ATOM 2691 HG SER 176 -13.814 10.173 -0.587 1.00 0.00 H +ATOM 2692 N ASP 177 -12.745 14.674 -2.893 1.00 0.00 N +ATOM 2693 CA ASP 177 -12.953 16.116 -3.057 1.00 0.00 C +ATOM 2694 C ASP 177 -13.668 16.480 -4.382 1.00 0.00 C +ATOM 2695 O ASP 177 -14.069 17.611 -4.648 1.00 0.00 O +ATOM 2696 CB ASP 177 -11.610 16.895 -3.005 1.00 0.00 C +ATOM 2697 CG ASP 177 -10.891 16.856 -1.714 1.00 0.00 C +ATOM 2698 OD1 ASP 177 -11.517 16.706 -0.653 1.00 0.00 O +ATOM 2699 OD2 ASP 177 -9.640 17.056 -1.681 1.00 0.00 O1- +ATOM 2700 H ASP 177 -11.798 14.326 -2.801 1.00 0.00 H +ATOM 2701 HA ASP 177 -13.498 16.474 -2.184 1.00 0.00 H +ATOM 2702 HB2 ASP 177 -11.020 16.561 -3.859 1.00 0.00 H +ATOM 2703 HB3 ASP 177 -11.751 17.965 -3.160 1.00 0.00 H +ATOM 2704 N ASN 178 -13.722 15.598 -5.324 1.00 0.00 N +ATOM 2705 CA ASN 178 -14.084 15.783 -6.720 1.00 0.00 C +ATOM 2706 C ASN 178 -15.265 14.803 -7.035 1.00 0.00 C +ATOM 2707 O ASN 178 -15.597 14.681 -8.204 1.00 0.00 O +ATOM 2708 CB ASN 178 -12.734 15.641 -7.512 1.00 0.00 C +ATOM 2709 CG ASN 178 -11.664 16.768 -7.362 1.00 0.00 C +ATOM 2710 ND2 ASN 178 -10.625 16.569 -6.553 1.00 0.00 N +ATOM 2711 OD1 ASN 178 -11.857 17.812 -7.934 1.00 0.00 O +ATOM 2712 H ASN 178 -13.249 14.734 -5.087 1.00 0.00 H +ATOM 2713 HA ASN 178 -14.495 16.775 -6.906 1.00 0.00 H +ATOM 2714 HB2 ASN 178 -12.327 14.673 -7.219 1.00 0.00 H +ATOM 2715 HB3 ASN 178 -13.028 15.607 -8.561 1.00 0.00 H +ATOM 2716 HD21 ASN 178 -10.554 15.644 -6.146 1.00 0.00 H +ATOM 2717 HD22 ASN 178 -9.879 17.248 -6.471 1.00 0.00 H +ATOM 2718 N VAL 179 -15.806 14.077 -6.031 1.00 0.00 N +ATOM 2719 CA VAL 179 -17.102 13.372 -6.160 1.00 0.00 C +ATOM 2720 C VAL 179 -18.260 14.330 -6.068 1.00 0.00 C +ATOM 2721 O VAL 179 -18.294 15.183 -5.206 1.00 0.00 O +ATOM 2722 CB VAL 179 -17.282 12.241 -5.146 1.00 0.00 C +ATOM 2723 CG1 VAL 179 -18.688 11.533 -5.047 1.00 0.00 C +ATOM 2724 CG2 VAL 179 -16.278 11.190 -5.372 1.00 0.00 C +ATOM 2725 H VAL 179 -15.571 14.333 -5.080 1.00 0.00 H +ATOM 2726 HA VAL 179 -17.060 12.837 -7.108 1.00 0.00 H +ATOM 2727 HB VAL 179 -17.126 12.706 -4.172 1.00 0.00 H +ATOM 2728 HG11 VAL 179 -19.028 11.189 -6.024 1.00 0.00 H +ATOM 2729 HG12 VAL 179 -18.780 10.661 -4.398 1.00 0.00 H +ATOM 2730 HG13 VAL 179 -19.438 12.264 -4.747 1.00 0.00 H +ATOM 2731 HG21 VAL 179 -16.517 10.579 -6.242 1.00 0.00 H +ATOM 2732 HG22 VAL 179 -16.265 10.530 -4.505 1.00 0.00 H +ATOM 2733 HG23 VAL 179 -15.308 11.674 -5.486 1.00 0.00 H +ATOM 2734 N ILE 180 -19.170 14.309 -7.067 1.00 0.00 N +ATOM 2735 CA ILE 180 -20.371 15.168 -7.155 1.00 0.00 C +ATOM 2736 C ILE 180 -21.652 14.610 -6.494 1.00 0.00 C +ATOM 2737 O ILE 180 -22.359 15.357 -5.867 1.00 0.00 O +ATOM 2738 CB ILE 180 -20.628 15.529 -8.620 1.00 0.00 C +ATOM 2739 CG1 ILE 180 -19.301 15.882 -9.395 1.00 0.00 C +ATOM 2740 CG2 ILE 180 -21.796 16.490 -8.854 1.00 0.00 C +ATOM 2741 CD1 ILE 180 -19.428 16.126 -10.879 1.00 0.00 C +ATOM 2742 H ILE 180 -19.076 13.719 -7.885 1.00 0.00 H +ATOM 2743 HA ILE 180 -20.254 16.095 -6.593 1.00 0.00 H +ATOM 2744 HB ILE 180 -20.884 14.593 -9.117 1.00 0.00 H +ATOM 2745 HG12 ILE 180 -19.077 16.834 -8.913 1.00 0.00 H +ATOM 2746 HG13 ILE 180 -18.429 15.269 -9.167 1.00 0.00 H +ATOM 2747 HG21 ILE 180 -22.080 16.558 -9.904 1.00 0.00 H +ATOM 2748 HG22 ILE 180 -21.513 17.490 -8.525 1.00 0.00 H +ATOM 2749 HG23 ILE 180 -22.723 16.145 -8.397 1.00 0.00 H +ATOM 2750 HD11 ILE 180 -19.576 15.194 -11.425 1.00 0.00 H +ATOM 2751 HD12 ILE 180 -18.477 16.583 -11.152 1.00 0.00 H +ATOM 2752 HD13 ILE 180 -20.265 16.797 -11.073 1.00 0.00 H +ATOM 2753 N ASP 181 -21.955 13.308 -6.697 1.00 0.00 N +ATOM 2754 CA ASP 181 -23.215 12.603 -6.183 1.00 0.00 C +ATOM 2755 C ASP 181 -22.952 11.017 -6.035 1.00 0.00 C +ATOM 2756 O ASP 181 -21.886 10.613 -6.500 1.00 0.00 O +ATOM 2757 CB ASP 181 -24.350 12.812 -7.287 1.00 0.00 C +ATOM 2758 CG ASP 181 -25.844 12.713 -6.893 1.00 0.00 C +ATOM 2759 OD1 ASP 181 -26.761 13.357 -7.523 1.00 0.00 O +ATOM 2760 OD2 ASP 181 -26.174 12.028 -5.907 1.00 0.00 O1- +ATOM 2761 H ASP 181 -21.272 12.716 -7.155 1.00 0.00 H +ATOM 2762 HA ASP 181 -23.529 13.117 -5.274 1.00 0.00 H +ATOM 2763 HB2 ASP 181 -24.244 13.847 -7.612 1.00 0.00 H +ATOM 2764 HB3 ASP 181 -24.078 12.153 -8.112 1.00 0.00 H +ATOM 2765 N ALA 182 -23.921 10.354 -5.435 1.00 0.00 N +ATOM 2766 CA ALA 182 -23.858 8.916 -5.063 1.00 0.00 C +ATOM 2767 C ALA 182 -25.274 8.247 -5.092 1.00 0.00 C +ATOM 2768 O ALA 182 -26.221 8.874 -4.675 1.00 0.00 O +ATOM 2769 CB ALA 182 -23.317 8.884 -3.658 1.00 0.00 C +ATOM 2770 H ALA 182 -24.710 10.803 -4.986 1.00 0.00 H +ATOM 2771 HA ALA 182 -23.162 8.349 -5.681 1.00 0.00 H +ATOM 2772 HB1 ALA 182 -23.939 9.502 -3.011 1.00 0.00 H +ATOM 2773 HB2 ALA 182 -22.280 9.199 -3.538 1.00 0.00 H +ATOM 2774 HB3 ALA 182 -23.395 7.902 -3.191 1.00 0.00 H +ATOM 2775 N GLN 183 -25.267 6.978 -5.525 1.00 0.00 N +ATOM 2776 CA GLN 183 -26.487 6.152 -5.524 1.00 0.00 C +ATOM 2777 C GLN 183 -26.471 5.190 -4.344 1.00 0.00 C +ATOM 2778 O GLN 183 -26.205 4.027 -4.466 1.00 0.00 O +ATOM 2779 CB GLN 183 -26.679 5.584 -6.861 1.00 0.00 C +ATOM 2780 CG GLN 183 -26.757 6.489 -8.108 1.00 0.00 C +ATOM 2781 CD GLN 183 -27.516 5.919 -9.270 1.00 0.00 C +ATOM 2782 NE2 GLN 183 -27.227 6.295 -10.444 1.00 0.00 N +ATOM 2783 OE1 GLN 183 -28.387 5.077 -9.083 1.00 0.00 O +ATOM 2784 H GLN 183 -24.409 6.590 -5.899 1.00 0.00 H +ATOM 2785 HA GLN 183 -27.330 6.824 -5.367 1.00 0.00 H +ATOM 2786 HB2 GLN 183 -25.821 4.948 -7.078 1.00 0.00 H +ATOM 2787 HB3 GLN 183 -27.551 4.932 -6.811 1.00 0.00 H +ATOM 2788 HG2 GLN 183 -27.353 7.329 -7.751 1.00 0.00 H +ATOM 2789 HG3 GLN 183 -25.792 6.836 -8.476 1.00 0.00 H +ATOM 2790 HE21 GLN 183 -27.916 6.079 -11.154 1.00 0.00 H +ATOM 2791 HE22 GLN 183 -26.619 7.098 -10.556 1.00 0.00 H +ATOM 2792 N LEU 184 -26.721 5.768 -3.140 1.00 0.00 N +ATOM 2793 CA LEU 184 -26.998 5.046 -1.834 1.00 0.00 C +ATOM 2794 C LEU 184 -28.394 4.282 -1.832 1.00 0.00 C +ATOM 2795 O LEU 184 -29.437 4.880 -1.935 1.00 0.00 O +ATOM 2796 CB LEU 184 -26.903 6.128 -0.754 1.00 0.00 C +ATOM 2797 CG LEU 184 -27.304 5.768 0.736 1.00 0.00 C +ATOM 2798 CD1 LEU 184 -26.402 4.695 1.348 1.00 0.00 C +ATOM 2799 CD2 LEU 184 -27.204 7.139 1.479 1.00 0.00 C +ATOM 2800 H LEU 184 -27.074 6.710 -3.260 1.00 0.00 H +ATOM 2801 HA LEU 184 -26.118 4.418 -1.694 1.00 0.00 H +ATOM 2802 HB2 LEU 184 -25.868 6.464 -0.804 1.00 0.00 H +ATOM 2803 HB3 LEU 184 -27.452 6.998 -1.114 1.00 0.00 H +ATOM 2804 HG LEU 184 -28.362 5.513 0.678 1.00 0.00 H +ATOM 2805 HD11 LEU 184 -25.402 5.111 1.471 1.00 0.00 H +ATOM 2806 HD12 LEU 184 -26.416 3.812 0.710 1.00 0.00 H +ATOM 2807 HD13 LEU 184 -26.798 4.377 2.313 1.00 0.00 H +ATOM 2808 HD21 LEU 184 -26.149 7.415 1.473 1.00 0.00 H +ATOM 2809 HD22 LEU 184 -27.838 7.848 0.945 1.00 0.00 H +ATOM 2810 HD23 LEU 184 -27.622 6.898 2.456 1.00 0.00 H +ATOM 2811 N ILE 185 -28.307 2.922 -1.676 1.00 0.00 N +ATOM 2812 CA ILE 185 -29.514 2.087 -1.544 1.00 0.00 C +ATOM 2813 C ILE 185 -29.922 2.141 -0.096 1.00 0.00 C +ATOM 2814 O ILE 185 -29.178 2.090 0.843 1.00 0.00 O +ATOM 2815 CB ILE 185 -29.296 0.592 -2.032 1.00 0.00 C +ATOM 2816 CG1 ILE 185 -28.642 0.571 -3.477 1.00 0.00 C +ATOM 2817 CG2 ILE 185 -30.599 -0.178 -2.047 1.00 0.00 C +ATOM 2818 CD1 ILE 185 -28.171 -0.786 -3.925 1.00 0.00 C +ATOM 2819 H ILE 185 -27.364 2.555 -1.722 1.00 0.00 H +ATOM 2820 HA ILE 185 -30.264 2.534 -2.198 1.00 0.00 H +ATOM 2821 HB ILE 185 -28.541 0.245 -1.327 1.00 0.00 H +ATOM 2822 HG12 ILE 185 -29.258 1.069 -4.226 1.00 0.00 H +ATOM 2823 HG13 ILE 185 -27.736 1.161 -3.343 1.00 0.00 H +ATOM 2824 HG21 ILE 185 -30.950 -0.390 -1.037 1.00 0.00 H +ATOM 2825 HG22 ILE 185 -30.654 -1.114 -2.604 1.00 0.00 H +ATOM 2826 HG23 ILE 185 -31.373 0.457 -2.477 1.00 0.00 H +ATOM 2827 HD11 ILE 185 -27.880 -1.274 -2.995 1.00 0.00 H +ATOM 2828 HD12 ILE 185 -27.363 -0.810 -4.657 1.00 0.00 H +ATOM 2829 HD13 ILE 185 -29.058 -1.344 -4.226 1.00 0.00 H +ATOM 2830 N ASP 186 -31.198 2.258 0.179 1.00 0.00 N +ATOM 2831 CA ASP 186 -31.855 2.035 1.422 1.00 0.00 C +ATOM 2832 C ASP 186 -32.721 0.802 1.364 1.00 0.00 C +ATOM 2833 O ASP 186 -33.455 0.564 0.479 1.00 0.00 O +ATOM 2834 CB ASP 186 -32.686 3.300 1.706 1.00 0.00 C +ATOM 2835 CG ASP 186 -33.256 3.303 3.082 1.00 0.00 C +ATOM 2836 OD1 ASP 186 -33.879 4.362 3.344 1.00 0.00 O +ATOM 2837 OD2 ASP 186 -33.288 2.339 3.866 1.00 0.00 O1- +ATOM 2838 H ASP 186 -31.820 2.574 -0.556 1.00 0.00 H +ATOM 2839 HA ASP 186 -31.154 2.018 2.256 1.00 0.00 H +ATOM 2840 HB2 ASP 186 -32.021 4.161 1.632 1.00 0.00 H +ATOM 2841 HB3 ASP 186 -33.460 3.372 0.942 1.00 0.00 H +ATOM 2842 N ALA 187 -32.577 -0.094 2.389 1.00 0.00 N +ATOM 2843 CA ALA 187 -33.347 -1.291 2.601 1.00 0.00 C +ATOM 2844 C ALA 187 -34.847 -1.087 2.904 1.00 0.00 C +ATOM 2845 O ALA 187 -35.638 -2.014 2.908 1.00 0.00 O +ATOM 2846 CB ALA 187 -32.632 -1.997 3.732 1.00 0.00 C +ATOM 2847 H ALA 187 -31.915 0.250 3.073 1.00 0.00 H +ATOM 2848 HA ALA 187 -33.170 -1.776 1.641 1.00 0.00 H +ATOM 2849 HB1 ALA 187 -33.012 -2.935 4.139 1.00 0.00 H +ATOM 2850 HB2 ALA 187 -32.580 -1.273 4.545 1.00 0.00 H +ATOM 2851 HB3 ALA 187 -31.627 -2.226 3.380 1.00 0.00 H +ATOM 2852 N ARG 188 -35.285 0.151 3.103 1.00 0.00 N +ATOM 2853 CA ARG 188 -36.686 0.544 2.885 1.00 0.00 C +ATOM 2854 C ARG 188 -37.069 0.827 1.372 1.00 0.00 C +ATOM 2855 O ARG 188 -37.983 1.641 1.123 1.00 0.00 O +ATOM 2856 CB ARG 188 -36.830 1.978 3.609 1.00 0.00 C +ATOM 2857 CG ARG 188 -36.711 1.768 5.141 1.00 0.00 C +ATOM 2858 CD ARG 188 -36.685 3.159 5.791 1.00 0.00 C +ATOM 2859 NE ARG 188 -35.423 3.888 5.617 1.00 0.00 N +ATOM 2860 CZ ARG 188 -34.851 4.807 6.380 1.00 0.00 C +ATOM 2861 NH1 ARG 188 -35.280 5.316 7.482 1.00 0.00 N1+ +ATOM 2862 NH2 ARG 188 -33.701 5.253 6.013 1.00 0.00 N +ATOM 2863 H ARG 188 -34.636 0.925 3.176 1.00 0.00 H +ATOM 2864 HA ARG 188 -37.472 -0.165 3.146 1.00 0.00 H +ATOM 2865 HB2 ARG 188 -36.032 2.669 3.336 1.00 0.00 H +ATOM 2866 HB3 ARG 188 -37.738 2.536 3.381 1.00 0.00 H +ATOM 2867 HG2 ARG 188 -37.604 1.227 5.456 1.00 0.00 H +ATOM 2868 HG3 ARG 188 -35.724 1.351 5.340 1.00 0.00 H +ATOM 2869 HD2 ARG 188 -37.397 3.770 5.236 1.00 0.00 H +ATOM 2870 HD3 ARG 188 -36.989 3.087 6.836 1.00 0.00 H +ATOM 2871 HE ARG 188 -34.873 3.579 4.828 1.00 0.00 H +ATOM 2872 HH11 ARG 188 -36.228 5.135 7.779 1.00 0.00 H +ATOM 2873 HH12 ARG 188 -34.736 6.029 7.947 1.00 0.00 H +ATOM 2874 HH21 ARG 188 -33.304 4.853 5.175 1.00 0.00 H +ATOM 2875 HH22 ARG 188 -33.253 6.011 6.507 1.00 0.00 H +ATOM 2876 N GLY 189 -36.541 0.063 0.374 1.00 0.00 N +ATOM 2877 CA GLY 189 -36.958 -0.015 -0.986 1.00 0.00 C +ATOM 2878 C GLY 189 -36.499 0.982 -2.041 1.00 0.00 C +ATOM 2879 O GLY 189 -36.899 0.744 -3.177 1.00 0.00 O +ATOM 2880 H GLY 189 -35.838 -0.586 0.707 1.00 0.00 H +ATOM 2881 HA2 GLY 189 -36.643 -0.942 -1.465 1.00 0.00 H +ATOM 2882 HA3 GLY 189 -38.037 0.078 -1.101 1.00 0.00 H +ATOM 2883 N ARG 190 -35.657 1.973 -1.808 1.00 0.00 N +ATOM 2884 CA ARG 190 -35.368 3.096 -2.699 1.00 0.00 C +ATOM 2885 C ARG 190 -33.852 3.411 -2.829 1.00 0.00 C +ATOM 2886 O ARG 190 -33.016 2.711 -2.247 1.00 0.00 O +ATOM 2887 CB ARG 190 -36.314 4.255 -2.365 1.00 0.00 C +ATOM 2888 CG ARG 190 -36.169 4.872 -0.957 1.00 0.00 C +ATOM 2889 CD ARG 190 -34.849 5.632 -0.594 1.00 0.00 C +ATOM 2890 NE ARG 190 -34.849 5.974 0.840 1.00 0.00 N +ATOM 2891 CZ ARG 190 -35.307 6.988 1.546 1.00 0.00 C +ATOM 2892 NH1 ARG 190 -35.826 8.037 0.988 1.00 0.00 N1+ +ATOM 2893 NH2 ARG 190 -35.302 6.907 2.790 1.00 0.00 N +ATOM 2894 H ARG 190 -35.175 1.862 -0.925 1.00 0.00 H +ATOM 2895 HA ARG 190 -35.794 2.837 -3.669 1.00 0.00 H +ATOM 2896 HB2 ARG 190 -36.311 4.993 -3.167 1.00 0.00 H +ATOM 2897 HB3 ARG 190 -37.328 3.866 -2.447 1.00 0.00 H +ATOM 2898 HG2 ARG 190 -37.048 5.513 -0.881 1.00 0.00 H +ATOM 2899 HG3 ARG 190 -36.294 4.085 -0.214 1.00 0.00 H +ATOM 2900 HD2 ARG 190 -33.941 5.056 -0.771 1.00 0.00 H +ATOM 2901 HD3 ARG 190 -34.861 6.540 -1.198 1.00 0.00 H +ATOM 2902 HE ARG 190 -34.427 5.213 1.353 1.00 0.00 H +ATOM 2903 HH11 ARG 190 -35.753 8.039 -0.019 1.00 0.00 H +ATOM 2904 HH12 ARG 190 -36.286 8.725 1.567 1.00 0.00 H +ATOM 2905 HH21 ARG 190 -34.861 6.097 3.201 1.00 0.00 H +ATOM 2906 HH22 ARG 190 -35.757 7.510 3.461 1.00 0.00 H +ATOM 2907 N ILE 191 -33.479 4.421 -3.588 1.00 0.00 N +ATOM 2908 CA ILE 191 -32.043 4.905 -3.670 1.00 0.00 C +ATOM 2909 C ILE 191 -32.056 6.428 -3.579 1.00 0.00 C +ATOM 2910 O ILE 191 -32.842 7.202 -4.102 1.00 0.00 O +ATOM 2911 CB ILE 191 -31.379 4.429 -4.972 1.00 0.00 C +ATOM 2912 CG1 ILE 191 -31.535 2.897 -5.160 1.00 0.00 C +ATOM 2913 CG2 ILE 191 -29.892 4.753 -4.996 1.00 0.00 C +ATOM 2914 CD1 ILE 191 -30.866 2.402 -6.527 1.00 0.00 C +ATOM 2915 H ILE 191 -34.218 4.915 -4.073 1.00 0.00 H +ATOM 2916 HA ILE 191 -31.505 4.538 -2.796 1.00 0.00 H +ATOM 2917 HB ILE 191 -31.830 4.988 -5.791 1.00 0.00 H +ATOM 2918 HG12 ILE 191 -31.047 2.316 -4.377 1.00 0.00 H +ATOM 2919 HG13 ILE 191 -32.605 2.692 -5.140 1.00 0.00 H +ATOM 2920 HG21 ILE 191 -29.756 5.720 -4.512 1.00 0.00 H +ATOM 2921 HG22 ILE 191 -29.677 4.835 -6.062 1.00 0.00 H +ATOM 2922 HG23 ILE 191 -29.419 3.928 -4.463 1.00 0.00 H +ATOM 2923 HD11 ILE 191 -31.082 1.335 -6.590 1.00 0.00 H +ATOM 2924 HD12 ILE 191 -29.785 2.497 -6.424 1.00 0.00 H +ATOM 2925 HD13 ILE 191 -31.268 2.916 -7.400 1.00 0.00 H +ATOM 2926 N LEU 192 -31.260 6.964 -2.654 1.00 0.00 N +ATOM 2927 CA LEU 192 -31.200 8.364 -2.248 1.00 0.00 C +ATOM 2928 C LEU 192 -30.200 9.038 -3.205 1.00 0.00 C +ATOM 2929 O LEU 192 -29.276 8.424 -3.757 1.00 0.00 O +ATOM 2930 CB LEU 192 -30.703 8.440 -0.862 1.00 0.00 C +ATOM 2931 CG LEU 192 -31.549 8.020 0.363 1.00 0.00 C +ATOM 2932 CD1 LEU 192 -30.838 7.622 1.566 1.00 0.00 C +ATOM 2933 CD2 LEU 192 -32.448 9.137 0.757 1.00 0.00 C +ATOM 2934 H LEU 192 -30.632 6.299 -2.218 1.00 0.00 H +ATOM 2935 HA LEU 192 -32.181 8.806 -2.422 1.00 0.00 H +ATOM 2936 HB2 LEU 192 -29.877 7.729 -0.843 1.00 0.00 H +ATOM 2937 HB3 LEU 192 -30.307 9.454 -0.806 1.00 0.00 H +ATOM 2938 HG LEU 192 -32.171 7.169 0.083 1.00 0.00 H +ATOM 2939 HD11 LEU 192 -30.369 6.648 1.424 1.00 0.00 H +ATOM 2940 HD12 LEU 192 -31.600 7.553 2.342 1.00 0.00 H +ATOM 2941 HD13 LEU 192 -30.176 8.450 1.821 1.00 0.00 H +ATOM 2942 HD21 LEU 192 -33.190 8.844 1.500 1.00 0.00 H +ATOM 2943 HD22 LEU 192 -31.859 9.943 1.194 1.00 0.00 H +ATOM 2944 HD23 LEU 192 -32.975 9.593 -0.082 1.00 0.00 H +ATOM 2945 N ASP 193 -30.333 10.345 -3.426 1.00 0.00 N +ATOM 2946 CA ASP 193 -29.359 11.226 -4.159 1.00 0.00 C +ATOM 2947 C ASP 193 -28.800 12.295 -3.222 1.00 0.00 C +ATOM 2948 O ASP 193 -29.348 12.452 -2.123 1.00 0.00 O +ATOM 2949 CB ASP 193 -29.979 11.783 -5.440 1.00 0.00 C +ATOM 2950 CG ASP 193 -31.144 12.795 -5.208 1.00 0.00 C +ATOM 2951 OD1 ASP 193 -31.667 13.077 -4.044 1.00 0.00 O +ATOM 2952 OD2 ASP 193 -31.827 13.156 -6.190 1.00 0.00 O1- +ATOM 2953 H ASP 193 -31.230 10.710 -3.128 1.00 0.00 H +ATOM 2954 HA ASP 193 -28.478 10.614 -4.354 1.00 0.00 H +ATOM 2955 HB2 ASP 193 -29.227 12.302 -6.034 1.00 0.00 H +ATOM 2956 HB3 ASP 193 -30.345 10.940 -6.025 1.00 0.00 H +ATOM 2957 N ARG 194 -27.792 12.979 -3.716 1.00 0.00 N +ATOM 2958 CA ARG 194 -27.146 14.028 -2.912 1.00 0.00 C +ATOM 2959 C ARG 194 -28.132 14.961 -2.291 1.00 0.00 C +ATOM 2960 O ARG 194 -28.100 15.175 -1.066 1.00 0.00 O +ATOM 2961 CB ARG 194 -26.125 14.762 -3.720 1.00 0.00 C +ATOM 2962 CG ARG 194 -25.327 15.686 -2.881 1.00 0.00 C +ATOM 2963 CD ARG 194 -24.269 16.452 -3.702 1.00 0.00 C +ATOM 2964 NE ARG 194 -23.503 17.440 -2.887 1.00 0.00 N +ATOM 2965 CZ ARG 194 -22.240 17.883 -3.061 1.00 0.00 C +ATOM 2966 NH1 ARG 194 -21.594 17.626 -4.164 1.00 0.00 N1+ +ATOM 2967 NH2 ARG 194 -21.572 18.478 -2.109 1.00 0.00 N +ATOM 2968 H ARG 194 -27.247 12.730 -4.533 1.00 0.00 H +ATOM 2969 HA ARG 194 -26.588 13.610 -2.074 1.00 0.00 H +ATOM 2970 HB2 ARG 194 -25.427 14.057 -4.171 1.00 0.00 H +ATOM 2971 HB3 ARG 194 -26.554 15.381 -4.508 1.00 0.00 H +ATOM 2972 HG2 ARG 194 -25.862 16.496 -2.386 1.00 0.00 H +ATOM 2973 HG3 ARG 194 -24.747 15.104 -2.165 1.00 0.00 H +ATOM 2974 HD2 ARG 194 -23.687 15.629 -4.116 1.00 0.00 H +ATOM 2975 HD3 ARG 194 -24.685 17.007 -4.543 1.00 0.00 H +ATOM 2976 HE ARG 194 -23.992 17.735 -2.054 1.00 0.00 H +ATOM 2977 HH11 ARG 194 -22.095 17.041 -4.818 1.00 0.00 H +ATOM 2978 HH12 ARG 194 -20.780 18.178 -4.391 1.00 0.00 H +ATOM 2979 HH21 ARG 194 -22.103 18.717 -1.283 1.00 0.00 H +ATOM 2980 HH22 ARG 194 -20.565 18.554 -2.129 1.00 0.00 H +ATOM 2981 N LYS 195 -29.016 15.456 -3.087 1.00 0.00 N +ATOM 2982 CA LYS 195 -30.068 16.399 -2.782 1.00 0.00 C +ATOM 2983 C LYS 195 -30.954 15.860 -1.649 1.00 0.00 C +ATOM 2984 O LYS 195 -31.340 16.565 -0.789 1.00 0.00 O +ATOM 2985 CB LYS 195 -30.890 16.737 -4.061 1.00 0.00 C +ATOM 2986 CG LYS 195 -31.618 18.010 -3.759 1.00 0.00 C +ATOM 2987 CD LYS 195 -32.730 18.297 -4.796 1.00 0.00 C +ATOM 2988 CE LYS 195 -34.043 17.474 -4.608 1.00 0.00 C +ATOM 2989 NZ LYS 195 -35.026 17.880 -5.575 1.00 0.00 N1+ +ATOM 2990 H LYS 195 -28.905 15.246 -4.072 1.00 0.00 H +ATOM 2991 HA LYS 195 -29.695 17.288 -2.273 1.00 0.00 H +ATOM 2992 HB2 LYS 195 -30.275 16.942 -4.937 1.00 0.00 H +ATOM 2993 HB3 LYS 195 -31.545 15.895 -4.284 1.00 0.00 H +ATOM 2994 HG2 LYS 195 -32.049 18.073 -2.760 1.00 0.00 H +ATOM 2995 HG3 LYS 195 -30.920 18.844 -3.842 1.00 0.00 H +ATOM 2996 HD2 LYS 195 -33.060 19.318 -4.603 1.00 0.00 H +ATOM 2997 HD3 LYS 195 -32.287 18.209 -5.788 1.00 0.00 H +ATOM 2998 HE2 LYS 195 -33.575 16.518 -4.844 1.00 0.00 H +ATOM 2999 HE3 LYS 195 -34.463 17.720 -3.633 1.00 0.00 H +ATOM 3000 HZ1 LYS 195 -34.793 17.697 -6.540 1.00 0.00 H +ATOM 3001 HZ2 LYS 195 -35.203 18.873 -5.525 1.00 0.00 H +ATOM 3002 HZ3 LYS 195 -35.908 17.425 -5.387 1.00 0.00 H +ATOM 3003 N THR 196 -31.265 14.579 -1.628 1.00 0.00 N +ATOM 3004 CA THR 196 -32.232 13.919 -0.688 1.00 0.00 C +ATOM 3005 C THR 196 -31.513 13.457 0.644 1.00 0.00 C +ATOM 3006 O THR 196 -32.027 13.752 1.697 1.00 0.00 O +ATOM 3007 CB THR 196 -33.121 12.787 -1.275 1.00 0.00 C +ATOM 3008 CG2 THR 196 -34.137 12.258 -0.313 1.00 0.00 C +ATOM 3009 OG1 THR 196 -33.699 13.431 -2.346 1.00 0.00 O +ATOM 3010 H THR 196 -30.794 14.046 -2.350 1.00 0.00 H +ATOM 3011 HA THR 196 -32.850 14.733 -0.309 1.00 0.00 H +ATOM 3012 HB THR 196 -32.443 12.044 -1.696 1.00 0.00 H +ATOM 3013 HG1 THR 196 -32.981 13.514 -2.978 1.00 0.00 H +ATOM 3014 HG21 THR 196 -34.824 13.038 0.016 1.00 0.00 H +ATOM 3015 HG22 THR 196 -33.726 11.694 0.524 1.00 0.00 H +ATOM 3016 HG23 THR 196 -34.716 11.505 -0.848 1.00 0.00 H +ATOM 3017 N MET 197 -30.379 12.851 0.529 1.00 0.00 N +ATOM 3018 CA MET 197 -29.601 12.232 1.588 1.00 0.00 C +ATOM 3019 C MET 197 -28.870 13.275 2.485 1.00 0.00 C +ATOM 3020 O MET 197 -28.608 12.957 3.600 1.00 0.00 O +ATOM 3021 CB MET 197 -28.603 11.214 1.016 1.00 0.00 C +ATOM 3022 CG MET 197 -27.229 11.653 0.645 1.00 0.00 C +ATOM 3023 SD MET 197 -26.052 10.401 0.059 1.00 0.00 S +ATOM 3024 CE MET 197 -26.739 9.820 -1.594 1.00 0.00 C +ATOM 3025 H MET 197 -30.011 12.742 -0.409 1.00 0.00 H +ATOM 3026 HA MET 197 -30.282 11.733 2.278 1.00 0.00 H +ATOM 3027 HB2 MET 197 -28.476 10.400 1.730 1.00 0.00 H +ATOM 3028 HB3 MET 197 -29.002 10.729 0.125 1.00 0.00 H +ATOM 3029 HG2 MET 197 -27.324 12.432 -0.112 1.00 0.00 H +ATOM 3030 HG3 MET 197 -26.836 12.177 1.516 1.00 0.00 H +ATOM 3031 HE1 MET 197 -26.233 8.912 -1.946 1.00 0.00 H +ATOM 3032 HE2 MET 197 -27.824 9.661 -1.558 1.00 0.00 H +ATOM 3033 HE3 MET 197 -26.507 10.650 -2.273 1.00 0.00 H +ATOM 3034 N GLY 198 -28.823 14.581 2.192 1.00 0.00 N +ATOM 3035 CA GLY 198 -28.246 15.587 3.085 1.00 0.00 C +ATOM 3036 C GLY 198 -26.748 15.634 3.064 1.00 0.00 C +ATOM 3037 O GLY 198 -26.041 14.609 3.087 1.00 0.00 O +ATOM 3038 H GLY 198 -29.144 14.902 1.287 1.00 0.00 H +ATOM 3039 HA2 GLY 198 -28.655 16.493 2.637 1.00 0.00 H +ATOM 3040 HA3 GLY 198 -28.577 15.508 4.120 1.00 0.00 H +ATOM 3041 N GLU 199 -26.238 16.911 3.065 1.00 0.00 N +ATOM 3042 CA GLU 199 -24.829 17.326 3.009 1.00 0.00 C +ATOM 3043 C GLU 199 -24.064 16.927 4.348 1.00 0.00 C +ATOM 3044 O GLU 199 -22.889 17.124 4.453 1.00 0.00 O +ATOM 3045 CB GLU 199 -24.658 18.820 2.783 1.00 0.00 C +ATOM 3046 CG GLU 199 -25.081 19.409 1.418 1.00 0.00 C +ATOM 3047 CD GLU 199 -24.369 18.662 0.252 1.00 0.00 C +ATOM 3048 OE1 GLU 199 -25.068 18.097 -0.635 1.00 0.00 O +ATOM 3049 OE2 GLU 199 -23.120 18.593 0.220 1.00 0.00 O1- +ATOM 3050 H GLU 199 -26.863 17.709 3.039 1.00 0.00 H +ATOM 3051 HA GLU 199 -24.247 16.885 2.200 1.00 0.00 H +ATOM 3052 HB2 GLU 199 -25.190 19.294 3.607 1.00 0.00 H +ATOM 3053 HB3 GLU 199 -23.642 19.087 3.073 1.00 0.00 H +ATOM 3054 HG2 GLU 199 -26.151 19.316 1.233 1.00 0.00 H +ATOM 3055 HG3 GLU 199 -24.825 20.462 1.297 1.00 0.00 H +ATOM 3056 N ASP 200 -24.712 16.441 5.387 1.00 0.00 N +ATOM 3057 CA ASP 200 -24.028 15.783 6.609 1.00 0.00 C +ATOM 3058 C ASP 200 -23.650 14.340 6.344 1.00 0.00 C +ATOM 3059 O ASP 200 -22.453 14.034 6.445 1.00 0.00 O +ATOM 3060 CB ASP 200 -24.886 15.976 7.882 1.00 0.00 C +ATOM 3061 CG ASP 200 -25.375 17.427 7.955 1.00 0.00 C +ATOM 3062 OD1 ASP 200 -24.494 18.285 7.744 1.00 0.00 O +ATOM 3063 OD2 ASP 200 -26.561 17.860 8.297 1.00 0.00 O1- +ATOM 3064 H ASP 200 -25.712 16.285 5.345 1.00 0.00 H +ATOM 3065 HA ASP 200 -23.103 16.328 6.797 1.00 0.00 H +ATOM 3066 HB2 ASP 200 -25.691 15.244 7.946 1.00 0.00 H +ATOM 3067 HB3 ASP 200 -24.249 15.741 8.735 1.00 0.00 H +ATOM 3068 N LEU 201 -24.533 13.515 5.935 1.00 0.00 N +ATOM 3069 CA LEU 201 -24.372 12.138 5.458 1.00 0.00 C +ATOM 3070 C LEU 201 -23.497 12.068 4.218 1.00 0.00 C +ATOM 3071 O LEU 201 -22.740 11.164 4.034 1.00 0.00 O +ATOM 3072 CB LEU 201 -25.701 11.490 5.108 1.00 0.00 C +ATOM 3073 CG LEU 201 -25.635 10.044 4.597 1.00 0.00 C +ATOM 3074 CD1 LEU 201 -24.828 9.047 5.531 1.00 0.00 C +ATOM 3075 CD2 LEU 201 -27.006 9.447 4.621 1.00 0.00 C +ATOM 3076 H LEU 201 -25.410 13.931 5.643 1.00 0.00 H +ATOM 3077 HA LEU 201 -23.969 11.500 6.245 1.00 0.00 H +ATOM 3078 HB2 LEU 201 -26.237 11.421 6.054 1.00 0.00 H +ATOM 3079 HB3 LEU 201 -26.247 12.158 4.442 1.00 0.00 H +ATOM 3080 HG LEU 201 -25.283 10.058 3.566 1.00 0.00 H +ATOM 3081 HD11 LEU 201 -25.202 8.975 6.552 1.00 0.00 H +ATOM 3082 HD12 LEU 201 -23.765 9.290 5.551 1.00 0.00 H +ATOM 3083 HD13 LEU 201 -24.931 8.031 5.151 1.00 0.00 H +ATOM 3084 HD21 LEU 201 -27.719 9.902 3.933 1.00 0.00 H +ATOM 3085 HD22 LEU 201 -26.987 8.403 4.308 1.00 0.00 H +ATOM 3086 HD23 LEU 201 -27.321 9.440 5.664 1.00 0.00 H +ATOM 3087 N PHE 202 -23.594 13.016 3.289 1.00 0.00 N +ATOM 3088 CA PHE 202 -22.779 13.011 2.043 1.00 0.00 C +ATOM 3089 C PHE 202 -21.298 13.336 2.175 1.00 0.00 C +ATOM 3090 O PHE 202 -20.447 12.899 1.378 1.00 0.00 O +ATOM 3091 CB PHE 202 -23.527 13.927 1.094 1.00 0.00 C +ATOM 3092 CG PHE 202 -22.832 13.858 -0.213 1.00 0.00 C +ATOM 3093 CD1 PHE 202 -22.919 12.715 -1.003 1.00 0.00 C +ATOM 3094 CD2 PHE 202 -22.073 14.885 -0.736 1.00 0.00 C +ATOM 3095 CE1 PHE 202 -22.319 12.549 -2.248 1.00 0.00 C +ATOM 3096 CE2 PHE 202 -21.344 14.723 -1.873 1.00 0.00 C +ATOM 3097 CZ PHE 202 -21.595 13.633 -2.718 1.00 0.00 C +ATOM 3098 H PHE 202 -24.452 13.550 3.348 1.00 0.00 H +ATOM 3099 HA PHE 202 -22.742 12.029 1.571 1.00 0.00 H +ATOM 3100 HB2 PHE 202 -24.523 13.490 1.022 1.00 0.00 H +ATOM 3101 HB3 PHE 202 -23.599 14.975 1.384 1.00 0.00 H +ATOM 3102 HD1 PHE 202 -23.430 11.877 -0.552 1.00 0.00 H +ATOM 3103 HD2 PHE 202 -21.931 15.823 -0.219 1.00 0.00 H +ATOM 3104 HE1 PHE 202 -22.466 11.699 -2.897 1.00 0.00 H +ATOM 3105 HE2 PHE 202 -20.772 15.521 -2.322 1.00 0.00 H +ATOM 3106 HZ PHE 202 -21.188 13.658 -3.718 1.00 0.00 H +ATOM 3107 N TRP 203 -20.997 14.062 3.238 1.00 0.00 N +ATOM 3108 CA TRP 203 -19.677 14.388 3.652 1.00 0.00 C +ATOM 3109 C TRP 203 -19.267 13.064 4.334 1.00 0.00 C +ATOM 3110 O TRP 203 -18.205 12.579 3.919 1.00 0.00 O +ATOM 3111 CB TRP 203 -19.723 15.603 4.662 1.00 0.00 C +ATOM 3112 CG TRP 203 -18.631 15.818 5.638 1.00 0.00 C +ATOM 3113 CD1 TRP 203 -17.554 16.536 5.405 1.00 0.00 C +ATOM 3114 CD2 TRP 203 -18.570 15.364 7.061 1.00 0.00 C +ATOM 3115 CE2 TRP 203 -17.338 15.947 7.630 1.00 0.00 C +ATOM 3116 CE3 TRP 203 -19.336 14.581 7.937 1.00 0.00 C +ATOM 3117 NE1 TRP 203 -16.840 16.701 6.583 1.00 0.00 N +ATOM 3118 CZ2 TRP 203 -16.904 15.569 8.936 1.00 0.00 C +ATOM 3119 CZ3 TRP 203 -18.904 14.176 9.211 1.00 0.00 C +ATOM 3120 CH2 TRP 203 -17.693 14.742 9.750 1.00 0.00 C +ATOM 3121 H TRP 203 -21.678 14.308 3.945 1.00 0.00 H +ATOM 3122 HA TRP 203 -18.996 14.751 2.881 1.00 0.00 H +ATOM 3123 HB2 TRP 203 -20.004 16.539 4.179 1.00 0.00 H +ATOM 3124 HB3 TRP 203 -20.649 15.471 5.222 1.00 0.00 H +ATOM 3125 HD1 TRP 203 -17.392 17.055 4.472 1.00 0.00 H +ATOM 3126 HE1 TRP 203 -15.969 17.206 6.667 1.00 0.00 H +ATOM 3127 HE3 TRP 203 -20.301 14.191 7.648 1.00 0.00 H +ATOM 3128 HZ2 TRP 203 -15.994 16.001 9.326 1.00 0.00 H +ATOM 3129 HZ3 TRP 203 -19.412 13.344 9.678 1.00 0.00 H +ATOM 3130 HH2 TRP 203 -17.306 14.485 10.725 1.00 0.00 H +ATOM 3131 N ALA 204 -20.009 12.445 5.234 1.00 0.00 N +ATOM 3132 CA ALA 204 -19.569 11.273 5.900 1.00 0.00 C +ATOM 3133 C ALA 204 -19.210 10.166 4.977 1.00 0.00 C +ATOM 3134 O ALA 204 -18.170 9.488 5.187 1.00 0.00 O +ATOM 3135 CB ALA 204 -20.726 10.864 6.875 1.00 0.00 C +ATOM 3136 H ALA 204 -20.907 12.787 5.555 1.00 0.00 H +ATOM 3137 HA ALA 204 -18.690 11.532 6.491 1.00 0.00 H +ATOM 3138 HB1 ALA 204 -21.035 9.851 6.617 1.00 0.00 H +ATOM 3139 HB2 ALA 204 -21.525 11.599 6.783 1.00 0.00 H +ATOM 3140 HB3 ALA 204 -20.443 10.711 7.916 1.00 0.00 H +ATOM 3141 N ILE 205 -20.072 9.811 3.984 1.00 0.00 N +ATOM 3142 CA ILE 205 -19.828 8.627 3.167 1.00 0.00 C +ATOM 3143 C ILE 205 -18.573 8.800 2.321 1.00 0.00 C +ATOM 3144 O ILE 205 -17.926 7.791 2.213 1.00 0.00 O +ATOM 3145 CB ILE 205 -21.085 8.255 2.366 1.00 0.00 C +ATOM 3146 CG1 ILE 205 -21.561 9.334 1.423 1.00 0.00 C +ATOM 3147 CG2 ILE 205 -22.203 7.833 3.257 1.00 0.00 C +ATOM 3148 CD1 ILE 205 -22.369 8.688 0.344 1.00 0.00 C +ATOM 3149 H ILE 205 -20.899 10.383 3.863 1.00 0.00 H +ATOM 3150 HA ILE 205 -19.576 7.806 3.837 1.00 0.00 H +ATOM 3151 HB ILE 205 -20.894 7.437 1.671 1.00 0.00 H +ATOM 3152 HG12 ILE 205 -22.167 10.064 1.959 1.00 0.00 H +ATOM 3153 HG13 ILE 205 -20.745 9.729 0.818 1.00 0.00 H +ATOM 3154 HG21 ILE 205 -22.803 8.685 3.576 1.00 0.00 H +ATOM 3155 HG22 ILE 205 -21.762 7.320 4.112 1.00 0.00 H +ATOM 3156 HG23 ILE 205 -22.944 7.275 2.685 1.00 0.00 H +ATOM 3157 HD11 ILE 205 -23.233 8.154 0.740 1.00 0.00 H +ATOM 3158 HD12 ILE 205 -21.741 8.108 -0.333 1.00 0.00 H +ATOM 3159 HD13 ILE 205 -22.808 9.492 -0.247 1.00 0.00 H +ATOM 3160 N ARG 206 -18.246 9.964 1.721 1.00 0.00 N +ATOM 3161 CA ARG 206 -17.107 10.028 0.824 1.00 0.00 C +ATOM 3162 C ARG 206 -15.734 9.802 1.485 1.00 0.00 C +ATOM 3163 O ARG 206 -14.740 9.526 0.854 1.00 0.00 O +ATOM 3164 CB ARG 206 -17.114 11.399 0.092 1.00 0.00 C +ATOM 3165 CG ARG 206 -18.209 11.432 -0.989 1.00 0.00 C +ATOM 3166 CD ARG 206 -18.287 12.832 -1.637 1.00 0.00 C +ATOM 3167 NE ARG 206 -18.540 13.982 -0.686 1.00 0.00 N +ATOM 3168 CZ ARG 206 -17.996 15.135 -0.765 1.00 0.00 C +ATOM 3169 NH1 ARG 206 -16.961 15.427 -1.527 1.00 0.00 N1+ +ATOM 3170 NH2 ARG 206 -18.386 16.127 0.035 1.00 0.00 N +ATOM 3171 H ARG 206 -18.707 10.853 1.875 1.00 0.00 H +ATOM 3172 HA ARG 206 -17.150 9.298 0.015 1.00 0.00 H +ATOM 3173 HB2 ARG 206 -17.356 12.122 0.871 1.00 0.00 H +ATOM 3174 HB3 ARG 206 -16.110 11.659 -0.245 1.00 0.00 H +ATOM 3175 HG2 ARG 206 -18.003 10.787 -1.843 1.00 0.00 H +ATOM 3176 HG3 ARG 206 -19.178 11.325 -0.501 1.00 0.00 H +ATOM 3177 HD2 ARG 206 -17.345 13.057 -2.137 1.00 0.00 H +ATOM 3178 HD3 ARG 206 -18.950 12.765 -2.500 1.00 0.00 H +ATOM 3179 HE ARG 206 -19.260 13.855 0.011 1.00 0.00 H +ATOM 3180 HH11 ARG 206 -16.533 14.713 -2.099 1.00 0.00 H +ATOM 3181 HH12 ARG 206 -16.746 16.413 -1.489 1.00 0.00 H +ATOM 3182 HH21 ARG 206 -19.207 16.009 0.612 1.00 0.00 H +ATOM 3183 HH22 ARG 206 -17.760 16.889 0.254 1.00 0.00 H +ATOM 3184 N GLY 207 -15.584 9.960 2.850 1.00 0.00 N +ATOM 3185 CA GLY 207 -14.328 9.890 3.610 1.00 0.00 C +ATOM 3186 C GLY 207 -14.245 9.150 4.981 1.00 0.00 C +ATOM 3187 O GLY 207 -13.136 8.977 5.516 1.00 0.00 O +ATOM 3188 H GLY 207 -16.496 10.087 3.274 1.00 0.00 H +ATOM 3189 HA2 GLY 207 -13.522 9.384 3.080 1.00 0.00 H +ATOM 3190 HA3 GLY 207 -14.013 10.918 3.785 1.00 0.00 H +ATOM 3191 N GLY 208 -15.395 8.667 5.473 1.00 0.00 N +ATOM 3192 CA GLY 208 -15.477 7.793 6.708 1.00 0.00 C +ATOM 3193 C GLY 208 -15.517 6.294 6.284 1.00 0.00 C +ATOM 3194 O GLY 208 -15.257 5.441 7.112 1.00 0.00 O +ATOM 3195 H GLY 208 -16.254 8.930 5.004 1.00 0.00 H +ATOM 3196 HA2 GLY 208 -14.598 8.069 7.291 1.00 0.00 H +ATOM 3197 HA3 GLY 208 -16.371 7.981 7.301 1.00 0.00 H +ATOM 3198 N GLY 209 -15.642 5.903 4.980 1.00 0.00 N +ATOM 3199 CA GLY 209 -15.682 4.582 4.443 1.00 0.00 C +ATOM 3200 C GLY 209 -17.185 4.297 4.268 1.00 0.00 C +ATOM 3201 O GLY 209 -17.786 3.808 5.153 1.00 0.00 O +ATOM 3202 H GLY 209 -15.698 6.659 4.308 1.00 0.00 H +ATOM 3203 HA2 GLY 209 -15.069 4.641 3.544 1.00 0.00 H +ATOM 3204 HA3 GLY 209 -15.249 3.875 5.150 1.00 0.00 H +ATOM 3205 N ALA 210 -17.686 4.601 2.984 1.00 0.00 N +ATOM 3206 CA ALA 210 -19.124 4.529 2.636 1.00 0.00 C +ATOM 3207 C ALA 210 -19.937 3.314 3.121 1.00 0.00 C +ATOM 3208 O ALA 210 -21.059 3.346 3.501 1.00 0.00 O +ATOM 3209 CB ALA 210 -19.314 4.481 1.077 1.00 0.00 C +ATOM 3210 H ALA 210 -17.078 4.956 2.255 1.00 0.00 H +ATOM 3211 HA ALA 210 -19.695 5.339 3.088 1.00 0.00 H +ATOM 3212 HB1 ALA 210 -20.345 4.554 0.729 1.00 0.00 H +ATOM 3213 HB2 ALA 210 -18.860 3.610 0.604 1.00 0.00 H +ATOM 3214 HB3 ALA 210 -18.885 5.353 0.582 1.00 0.00 H +ATOM 3215 N GLY 211 -19.281 2.151 3.238 1.00 0.00 N +ATOM 3216 CA GLY 211 -19.865 0.845 3.833 1.00 0.00 C +ATOM 3217 C GLY 211 -20.051 0.884 5.299 1.00 0.00 C +ATOM 3218 O GLY 211 -20.555 -0.049 5.859 1.00 0.00 O +ATOM 3219 H GLY 211 -18.332 2.041 2.901 1.00 0.00 H +ATOM 3220 HA2 GLY 211 -20.761 0.536 3.294 1.00 0.00 H +ATOM 3221 HA3 GLY 211 -19.121 0.077 3.626 1.00 0.00 H +ATOM 3222 N SER 212 -19.568 1.910 6.014 1.00 0.00 N +ATOM 3223 CA SER 212 -19.953 2.163 7.381 1.00 0.00 C +ATOM 3224 C SER 212 -21.319 2.831 7.565 1.00 0.00 C +ATOM 3225 O SER 212 -21.750 3.082 8.675 1.00 0.00 O +ATOM 3226 CB SER 212 -18.792 2.866 8.132 1.00 0.00 C +ATOM 3227 OG SER 212 -19.235 3.320 9.398 1.00 0.00 O +ATOM 3228 H SER 212 -19.101 2.597 5.435 1.00 0.00 H +ATOM 3229 HA SER 212 -20.037 1.152 7.778 1.00 0.00 H +ATOM 3230 HB2 SER 212 -18.047 2.125 8.422 1.00 0.00 H +ATOM 3231 HB3 SER 212 -18.402 3.702 7.552 1.00 0.00 H +ATOM 3232 HG SER 212 -20.080 3.773 9.344 1.00 0.00 H +ATOM 3233 N PHE 213 -21.930 3.302 6.513 1.00 0.00 N +ATOM 3234 CA PHE 213 -23.125 4.227 6.418 1.00 0.00 C +ATOM 3235 C PHE 213 -24.193 3.701 5.460 1.00 0.00 C +ATOM 3236 O PHE 213 -25.188 4.432 5.288 1.00 0.00 O +ATOM 3237 CB PHE 213 -22.618 5.688 6.153 1.00 0.00 C +ATOM 3238 CG PHE 213 -21.495 6.288 6.980 1.00 0.00 C +ATOM 3239 CD1 PHE 213 -20.192 6.413 6.516 1.00 0.00 C +ATOM 3240 CD2 PHE 213 -21.799 6.672 8.365 1.00 0.00 C +ATOM 3241 CE1 PHE 213 -19.168 6.913 7.243 1.00 0.00 C +ATOM 3242 CE2 PHE 213 -20.716 7.131 9.159 1.00 0.00 C +ATOM 3243 CZ PHE 213 -19.456 7.401 8.555 1.00 0.00 C +ATOM 3244 H PHE 213 -21.524 3.133 5.601 1.00 0.00 H +ATOM 3245 HA PHE 213 -23.643 4.281 7.375 1.00 0.00 H +ATOM 3246 HB2 PHE 213 -22.386 5.784 5.092 1.00 0.00 H +ATOM 3247 HB3 PHE 213 -23.444 6.368 6.358 1.00 0.00 H +ATOM 3248 HD1 PHE 213 -19.907 6.123 5.516 1.00 0.00 H +ATOM 3249 HD2 PHE 213 -22.740 6.508 8.869 1.00 0.00 H +ATOM 3250 HE1 PHE 213 -18.204 6.963 6.759 1.00 0.00 H +ATOM 3251 HE2 PHE 213 -20.895 7.344 10.203 1.00 0.00 H +ATOM 3252 HZ PHE 213 -18.655 7.674 9.226 1.00 0.00 H +ATOM 3253 N GLY 214 -23.969 2.615 4.762 1.00 0.00 N +ATOM 3254 CA GLY 214 -24.944 1.999 3.777 1.00 0.00 C +ATOM 3255 C GLY 214 -24.223 1.225 2.618 1.00 0.00 C +ATOM 3256 O GLY 214 -23.145 0.722 2.708 1.00 0.00 O +ATOM 3257 H GLY 214 -23.099 2.103 4.846 1.00 0.00 H +ATOM 3258 HA2 GLY 214 -25.484 1.225 4.322 1.00 0.00 H +ATOM 3259 HA3 GLY 214 -25.604 2.771 3.381 1.00 0.00 H +ATOM 3260 N ILE 215 -24.769 1.274 1.397 1.00 0.00 N +ATOM 3261 CA ILE 215 -24.228 0.763 0.083 1.00 0.00 C +ATOM 3262 C ILE 215 -24.537 1.708 -1.056 1.00 0.00 C +ATOM 3263 O ILE 215 -25.635 2.176 -1.271 1.00 0.00 O +ATOM 3264 CB ILE 215 -24.600 -0.791 -0.071 1.00 0.00 C +ATOM 3265 CG1 ILE 215 -24.359 -1.234 -1.559 1.00 0.00 C +ATOM 3266 CG2 ILE 215 -25.951 -1.079 0.453 1.00 0.00 C +ATOM 3267 CD1 ILE 215 -24.311 -2.763 -1.733 1.00 0.00 C +ATOM 3268 H ILE 215 -25.607 1.830 1.277 1.00 0.00 H +ATOM 3269 HA ILE 215 -23.139 0.777 0.127 1.00 0.00 H +ATOM 3270 HB ILE 215 -23.870 -1.276 0.577 1.00 0.00 H +ATOM 3271 HG12 ILE 215 -25.208 -0.796 -2.083 1.00 0.00 H +ATOM 3272 HG13 ILE 215 -23.450 -0.819 -1.996 1.00 0.00 H +ATOM 3273 HG21 ILE 215 -26.275 -2.050 0.080 1.00 0.00 H +ATOM 3274 HG22 ILE 215 -26.668 -0.367 0.045 1.00 0.00 H +ATOM 3275 HG23 ILE 215 -26.027 -0.967 1.535 1.00 0.00 H +ATOM 3276 HD11 ILE 215 -25.274 -3.175 -1.432 1.00 0.00 H +ATOM 3277 HD12 ILE 215 -23.458 -3.135 -1.166 1.00 0.00 H +ATOM 3278 HD13 ILE 215 -24.059 -2.986 -2.770 1.00 0.00 H +ATOM 3279 N VAL 216 -23.500 2.034 -1.847 1.00 0.00 N +ATOM 3280 CA VAL 216 -23.569 2.909 -3.027 1.00 0.00 C +ATOM 3281 C VAL 216 -23.383 2.036 -4.281 1.00 0.00 C +ATOM 3282 O VAL 216 -22.323 1.566 -4.495 1.00 0.00 O +ATOM 3283 CB VAL 216 -22.495 4.011 -2.862 1.00 0.00 C +ATOM 3284 CG1 VAL 216 -22.770 4.931 -4.052 1.00 0.00 C +ATOM 3285 CG2 VAL 216 -22.513 4.800 -1.557 1.00 0.00 C +ATOM 3286 H VAL 216 -22.614 1.638 -1.555 1.00 0.00 H +ATOM 3287 HA VAL 216 -24.474 3.516 -2.996 1.00 0.00 H +ATOM 3288 HB VAL 216 -21.579 3.452 -3.052 1.00 0.00 H +ATOM 3289 HG11 VAL 216 -23.786 5.322 -4.009 1.00 0.00 H +ATOM 3290 HG12 VAL 216 -22.180 5.846 -4.099 1.00 0.00 H +ATOM 3291 HG13 VAL 216 -22.620 4.487 -5.036 1.00 0.00 H +ATOM 3292 HG21 VAL 216 -21.786 5.604 -1.677 1.00 0.00 H +ATOM 3293 HG22 VAL 216 -22.133 4.151 -0.767 1.00 0.00 H +ATOM 3294 HG23 VAL 216 -23.411 5.390 -1.377 1.00 0.00 H +ATOM 3295 N LEU 217 -24.438 1.971 -5.109 1.00 0.00 N +ATOM 3296 CA LEU 217 -24.394 1.419 -6.501 1.00 0.00 C +ATOM 3297 C LEU 217 -23.521 2.235 -7.543 1.00 0.00 C +ATOM 3298 O LEU 217 -22.782 1.651 -8.280 1.00 0.00 O +ATOM 3299 CB LEU 217 -25.862 1.382 -7.086 1.00 0.00 C +ATOM 3300 CG LEU 217 -26.031 0.757 -8.499 1.00 0.00 C +ATOM 3301 CD1 LEU 217 -26.302 -0.704 -8.354 1.00 0.00 C +ATOM 3302 CD2 LEU 217 -27.177 1.391 -9.180 1.00 0.00 C +ATOM 3303 H LEU 217 -25.304 2.386 -4.788 1.00 0.00 H +ATOM 3304 HA LEU 217 -23.908 0.451 -6.384 1.00 0.00 H +ATOM 3305 HB2 LEU 217 -26.539 0.905 -6.377 1.00 0.00 H +ATOM 3306 HB3 LEU 217 -26.149 2.433 -7.098 1.00 0.00 H +ATOM 3307 HG LEU 217 -25.149 0.887 -9.126 1.00 0.00 H +ATOM 3308 HD11 LEU 217 -26.616 -1.128 -9.308 1.00 0.00 H +ATOM 3309 HD12 LEU 217 -27.177 -0.803 -7.713 1.00 0.00 H +ATOM 3310 HD13 LEU 217 -25.432 -1.275 -8.028 1.00 0.00 H +ATOM 3311 HD21 LEU 217 -28.113 1.394 -8.622 1.00 0.00 H +ATOM 3312 HD22 LEU 217 -26.961 2.439 -9.391 1.00 0.00 H +ATOM 3313 HD23 LEU 217 -27.248 0.852 -10.124 1.00 0.00 H +ATOM 3314 N ALA 218 -23.505 3.566 -7.544 1.00 0.00 N +ATOM 3315 CA ALA 218 -22.903 4.347 -8.714 1.00 0.00 C +ATOM 3316 C ALA 218 -22.657 5.765 -8.277 1.00 0.00 C +ATOM 3317 O ALA 218 -23.427 6.338 -7.537 1.00 0.00 O +ATOM 3318 CB ALA 218 -23.868 4.256 -9.949 1.00 0.00 C +ATOM 3319 H ALA 218 -24.224 4.056 -7.024 1.00 0.00 H +ATOM 3320 HA ALA 218 -21.933 3.888 -8.902 1.00 0.00 H +ATOM 3321 HB1 ALA 218 -24.882 4.653 -9.894 1.00 0.00 H +ATOM 3322 HB2 ALA 218 -23.926 3.175 -10.074 1.00 0.00 H +ATOM 3323 HB3 ALA 218 -23.469 4.683 -10.870 1.00 0.00 H +ATOM 3324 N TRP 219 -21.604 6.391 -8.869 1.00 0.00 N +ATOM 3325 CA TRP 219 -21.008 7.722 -8.469 1.00 0.00 C +ATOM 3326 C TRP 219 -21.013 8.672 -9.704 1.00 0.00 C +ATOM 3327 O TRP 219 -20.598 8.165 -10.717 1.00 0.00 O +ATOM 3328 CB TRP 219 -19.472 7.565 -8.053 1.00 0.00 C +ATOM 3329 CG TRP 219 -19.284 6.606 -6.973 1.00 0.00 C +ATOM 3330 CD1 TRP 219 -19.227 5.248 -7.024 1.00 0.00 C +ATOM 3331 CD2 TRP 219 -19.252 6.907 -5.552 1.00 0.00 C +ATOM 3332 CE2 TRP 219 -19.019 5.720 -4.811 1.00 0.00 C +ATOM 3333 CE3 TRP 219 -19.343 8.099 -4.780 1.00 0.00 C +ATOM 3334 NE1 TRP 219 -19.018 4.741 -5.764 1.00 0.00 N +ATOM 3335 CZ2 TRP 219 -18.800 5.716 -3.393 1.00 0.00 C +ATOM 3336 CZ3 TRP 219 -19.299 8.182 -3.347 1.00 0.00 C +ATOM 3337 CH2 TRP 219 -19.007 6.944 -2.725 1.00 0.00 C +ATOM 3338 H TRP 219 -21.192 5.807 -9.588 1.00 0.00 H +ATOM 3339 HA TRP 219 -21.614 8.101 -7.646 1.00 0.00 H +ATOM 3340 HB2 TRP 219 -18.910 7.298 -8.948 1.00 0.00 H +ATOM 3341 HB3 TRP 219 -19.293 8.582 -7.706 1.00 0.00 H +ATOM 3342 HD1 TRP 219 -19.336 4.613 -7.890 1.00 0.00 H +ATOM 3343 HE1 TRP 219 -18.885 3.766 -5.536 1.00 0.00 H +ATOM 3344 HE3 TRP 219 -19.718 8.945 -5.337 1.00 0.00 H +ATOM 3345 HZ2 TRP 219 -18.736 4.771 -2.875 1.00 0.00 H +ATOM 3346 HZ3 TRP 219 -19.525 9.102 -2.829 1.00 0.00 H +ATOM 3347 HH2 TRP 219 -18.706 6.992 -1.688 1.00 0.00 H +ATOM 3348 N LYS 220 -21.345 9.991 -9.531 1.00 0.00 N +ATOM 3349 CA LYS 220 -21.092 11.123 -10.367 1.00 0.00 C +ATOM 3350 C LYS 220 -19.801 11.828 -9.903 1.00 0.00 C +ATOM 3351 O LYS 220 -19.728 12.225 -8.781 1.00 0.00 O +ATOM 3352 CB LYS 220 -22.397 12.017 -10.314 1.00 0.00 C +ATOM 3353 CG LYS 220 -22.617 12.806 -11.632 1.00 0.00 C +ATOM 3354 CD LYS 220 -23.939 13.689 -11.591 1.00 0.00 C +ATOM 3355 CE LYS 220 -24.437 13.770 -13.012 1.00 0.00 C +ATOM 3356 NZ LYS 220 -25.598 14.638 -13.113 1.00 0.00 N1+ +ATOM 3357 H LYS 220 -21.548 10.238 -8.570 1.00 0.00 H +ATOM 3358 HA LYS 220 -20.897 10.797 -11.389 1.00 0.00 H +ATOM 3359 HB2 LYS 220 -23.282 11.394 -10.184 1.00 0.00 H +ATOM 3360 HB3 LYS 220 -22.476 12.738 -9.502 1.00 0.00 H +ATOM 3361 HG2 LYS 220 -21.765 13.459 -11.821 1.00 0.00 H +ATOM 3362 HG3 LYS 220 -22.757 12.105 -12.456 1.00 0.00 H +ATOM 3363 HD2 LYS 220 -24.663 13.217 -10.927 1.00 0.00 H +ATOM 3364 HD3 LYS 220 -23.708 14.697 -11.247 1.00 0.00 H +ATOM 3365 HE2 LYS 220 -23.701 14.192 -13.696 1.00 0.00 H +ATOM 3366 HE3 LYS 220 -24.789 12.770 -13.264 1.00 0.00 H +ATOM 3367 HZ1 LYS 220 -26.354 14.153 -12.652 1.00 0.00 H +ATOM 3368 HZ2 LYS 220 -25.812 14.864 -14.074 1.00 0.00 H +ATOM 3369 HZ3 LYS 220 -25.471 15.539 -12.674 1.00 0.00 H +ATOM 3370 N ILE 221 -18.794 11.944 -10.760 1.00 0.00 N +ATOM 3371 CA ILE 221 -17.443 12.498 -10.500 1.00 0.00 C +ATOM 3372 C ILE 221 -17.002 13.666 -11.478 1.00 0.00 C +ATOM 3373 O ILE 221 -17.389 13.597 -12.647 1.00 0.00 O +ATOM 3374 CB ILE 221 -16.462 11.329 -10.474 1.00 0.00 C +ATOM 3375 CG1 ILE 221 -16.174 10.448 -11.701 1.00 0.00 C +ATOM 3376 CG2 ILE 221 -16.858 10.410 -9.344 1.00 0.00 C +ATOM 3377 CD1 ILE 221 -15.066 10.975 -12.653 1.00 0.00 C +ATOM 3378 H ILE 221 -18.805 11.382 -11.603 1.00 0.00 H +ATOM 3379 HA ILE 221 -17.377 12.925 -9.499 1.00 0.00 H +ATOM 3380 HB ILE 221 -15.489 11.747 -10.216 1.00 0.00 H +ATOM 3381 HG12 ILE 221 -15.776 9.494 -11.357 1.00 0.00 H +ATOM 3382 HG13 ILE 221 -17.091 10.252 -12.255 1.00 0.00 H +ATOM 3383 HG21 ILE 221 -16.086 9.659 -9.180 1.00 0.00 H +ATOM 3384 HG22 ILE 221 -17.888 10.055 -9.382 1.00 0.00 H +ATOM 3385 HG23 ILE 221 -16.850 10.992 -8.422 1.00 0.00 H +ATOM 3386 HD11 ILE 221 -15.373 11.987 -12.917 1.00 0.00 H +ATOM 3387 HD12 ILE 221 -14.881 10.405 -13.563 1.00 0.00 H +ATOM 3388 HD13 ILE 221 -14.137 10.992 -12.082 1.00 0.00 H +ATOM 3389 N ARG 222 -16.315 14.652 -10.913 1.00 0.00 N +ATOM 3390 CA ARG 222 -15.786 15.779 -11.630 1.00 0.00 C +ATOM 3391 C ARG 222 -14.414 15.514 -12.298 1.00 0.00 C +ATOM 3392 O ARG 222 -13.413 15.204 -11.655 1.00 0.00 O +ATOM 3393 CB ARG 222 -15.588 16.972 -10.626 1.00 0.00 C +ATOM 3394 CG ARG 222 -14.990 18.273 -11.200 1.00 0.00 C +ATOM 3395 CD ARG 222 -15.053 19.394 -10.191 1.00 0.00 C +ATOM 3396 NE ARG 222 -14.139 19.386 -9.052 1.00 0.00 N +ATOM 3397 CZ ARG 222 -14.458 19.785 -7.836 1.00 0.00 C +ATOM 3398 NH1 ARG 222 -15.593 20.412 -7.433 1.00 0.00 N1+ +ATOM 3399 NH2 ARG 222 -13.609 19.675 -6.870 1.00 0.00 N +ATOM 3400 H ARG 222 -16.051 14.610 -9.936 1.00 0.00 H +ATOM 3401 HA ARG 222 -16.470 16.063 -12.430 1.00 0.00 H +ATOM 3402 HB2 ARG 222 -16.580 17.232 -10.256 1.00 0.00 H +ATOM 3403 HB3 ARG 222 -14.980 16.585 -9.808 1.00 0.00 H +ATOM 3404 HG2 ARG 222 -13.961 18.075 -11.499 1.00 0.00 H +ATOM 3405 HG3 ARG 222 -15.440 18.556 -12.152 1.00 0.00 H +ATOM 3406 HD2 ARG 222 -14.923 20.325 -10.742 1.00 0.00 H +ATOM 3407 HD3 ARG 222 -16.075 19.317 -9.819 1.00 0.00 H +ATOM 3408 HE ARG 222 -13.228 18.957 -9.132 1.00 0.00 H +ATOM 3409 HH11 ARG 222 -16.448 20.267 -7.951 1.00 0.00 H +ATOM 3410 HH12 ARG 222 -15.714 20.560 -6.441 1.00 0.00 H +ATOM 3411 HH21 ARG 222 -12.728 19.215 -7.051 1.00 0.00 H +ATOM 3412 HH22 ARG 222 -13.954 19.959 -5.964 1.00 0.00 H +ATOM 3413 N LEU 223 -14.548 15.658 -13.637 1.00 0.00 N +ATOM 3414 CA LEU 223 -13.345 15.622 -14.541 1.00 0.00 C +ATOM 3415 C LEU 223 -12.525 16.920 -14.396 1.00 0.00 C +ATOM 3416 O LEU 223 -12.994 18.030 -14.347 1.00 0.00 O +ATOM 3417 CB LEU 223 -13.914 15.546 -15.996 1.00 0.00 C +ATOM 3418 CG LEU 223 -14.700 14.246 -16.301 1.00 0.00 C +ATOM 3419 CD1 LEU 223 -15.112 14.318 -17.704 1.00 0.00 C +ATOM 3420 CD2 LEU 223 -13.912 12.998 -16.113 1.00 0.00 C +ATOM 3421 H LEU 223 -15.448 15.962 -13.989 1.00 0.00 H +ATOM 3422 HA LEU 223 -12.699 14.766 -14.343 1.00 0.00 H +ATOM 3423 HB2 LEU 223 -14.458 16.456 -16.251 1.00 0.00 H +ATOM 3424 HB3 LEU 223 -13.049 15.439 -16.651 1.00 0.00 H +ATOM 3425 HG LEU 223 -15.518 14.306 -15.583 1.00 0.00 H +ATOM 3426 HD11 LEU 223 -15.454 15.321 -17.961 1.00 0.00 H +ATOM 3427 HD12 LEU 223 -15.783 13.516 -18.010 1.00 0.00 H +ATOM 3428 HD13 LEU 223 -14.238 14.249 -18.352 1.00 0.00 H +ATOM 3429 HD21 LEU 223 -13.069 12.929 -16.801 1.00 0.00 H +ATOM 3430 HD22 LEU 223 -13.649 12.887 -15.061 1.00 0.00 H +ATOM 3431 HD23 LEU 223 -14.421 12.076 -16.395 1.00 0.00 H +ATOM 3432 N VAL 224 -11.167 16.866 -14.297 1.00 0.00 N +ATOM 3433 CA VAL 224 -10.222 17.966 -14.073 1.00 0.00 C +ATOM 3434 C VAL 224 -9.374 18.394 -15.336 1.00 0.00 C +ATOM 3435 O VAL 224 -8.850 17.517 -15.969 1.00 0.00 O +ATOM 3436 CB VAL 224 -9.366 17.667 -12.840 1.00 0.00 C +ATOM 3437 CG1 VAL 224 -10.179 17.324 -11.607 1.00 0.00 C +ATOM 3438 CG2 VAL 224 -8.272 16.610 -13.031 1.00 0.00 C +ATOM 3439 H VAL 224 -10.746 15.946 -14.352 1.00 0.00 H +ATOM 3440 HA VAL 224 -10.803 18.842 -13.785 1.00 0.00 H +ATOM 3441 HB VAL 224 -8.859 18.582 -12.537 1.00 0.00 H +ATOM 3442 HG11 VAL 224 -10.777 18.195 -11.336 1.00 0.00 H +ATOM 3443 HG12 VAL 224 -10.752 16.409 -11.754 1.00 0.00 H +ATOM 3444 HG13 VAL 224 -9.400 17.196 -10.856 1.00 0.00 H +ATOM 3445 HG21 VAL 224 -8.731 15.643 -13.237 1.00 0.00 H +ATOM 3446 HG22 VAL 224 -7.632 16.499 -12.156 1.00 0.00 H +ATOM 3447 HG23 VAL 224 -7.631 16.967 -13.838 1.00 0.00 H +ATOM 3448 N ASN 225 -9.249 19.717 -15.509 1.00 0.00 N +ATOM 3449 CA ASN 225 -8.555 20.382 -16.560 1.00 0.00 C +ATOM 3450 C ASN 225 -7.067 19.934 -16.551 1.00 0.00 C +ATOM 3451 O ASN 225 -6.352 20.025 -15.530 1.00 0.00 O +ATOM 3452 CB ASN 225 -8.645 21.884 -16.289 1.00 0.00 C +ATOM 3453 CG ASN 225 -7.760 22.715 -17.170 1.00 0.00 C +ATOM 3454 ND2 ASN 225 -8.167 22.916 -18.378 1.00 0.00 N +ATOM 3455 OD1 ASN 225 -6.706 23.239 -16.809 1.00 0.00 O +ATOM 3456 H ASN 225 -9.495 20.240 -14.676 1.00 0.00 H +ATOM 3457 HA ASN 225 -9.127 20.153 -17.459 1.00 0.00 H +ATOM 3458 HB2 ASN 225 -9.684 22.210 -16.343 1.00 0.00 H +ATOM 3459 HB3 ASN 225 -8.361 22.033 -15.247 1.00 0.00 H +ATOM 3460 HD21 ASN 225 -8.967 22.452 -18.791 1.00 0.00 H +ATOM 3461 HD22 ASN 225 -7.561 23.502 -18.939 1.00 0.00 H +ATOM 3462 N THR 226 -6.600 19.401 -17.636 1.00 0.00 N +ATOM 3463 CA THR 226 -5.382 18.602 -17.696 1.00 0.00 C +ATOM 3464 C THR 226 -4.596 19.009 -18.899 1.00 0.00 C +ATOM 3465 O THR 226 -5.201 19.121 -19.935 1.00 0.00 O +ATOM 3466 CB THR 226 -5.806 17.134 -17.784 1.00 0.00 C +ATOM 3467 CG2 THR 226 -4.687 16.097 -18.071 1.00 0.00 C +ATOM 3468 OG1 THR 226 -6.357 16.720 -16.569 1.00 0.00 O +ATOM 3469 H THR 226 -7.104 19.585 -18.496 1.00 0.00 H +ATOM 3470 HA THR 226 -4.757 18.694 -16.808 1.00 0.00 H +ATOM 3471 HB THR 226 -6.515 16.946 -18.590 1.00 0.00 H +ATOM 3472 HG1 THR 226 -7.087 17.336 -16.468 1.00 0.00 H +ATOM 3473 HG21 THR 226 -5.104 15.090 -18.030 1.00 0.00 H +ATOM 3474 HG22 THR 226 -3.802 16.262 -17.457 1.00 0.00 H +ATOM 3475 HG23 THR 226 -4.364 16.261 -19.099 1.00 0.00 H +ATOM 3476 N PRO 227 -3.262 19.213 -18.845 1.00 0.00 N +ATOM 3477 CA PRO 227 -2.476 19.478 -19.985 1.00 0.00 C +ATOM 3478 C PRO 227 -2.222 18.251 -20.851 1.00 0.00 C +ATOM 3479 O PRO 227 -2.024 17.152 -20.390 1.00 0.00 O +ATOM 3480 CB PRO 227 -1.057 19.851 -19.420 1.00 0.00 C +ATOM 3481 CG PRO 227 -1.044 19.108 -18.109 1.00 0.00 C +ATOM 3482 CD PRO 227 -2.446 19.102 -17.572 1.00 0.00 C +ATOM 3483 HA PRO 227 -2.831 20.338 -20.552 1.00 0.00 H +ATOM 3484 HB2 PRO 227 -0.226 19.512 -20.039 1.00 0.00 H +ATOM 3485 HB3 PRO 227 -0.979 20.913 -19.188 1.00 0.00 H +ATOM 3486 HG2 PRO 227 -0.764 18.067 -18.270 1.00 0.00 H +ATOM 3487 HG3 PRO 227 -0.298 19.522 -17.430 1.00 0.00 H +ATOM 3488 HD2 PRO 227 -2.684 18.108 -17.174 1.00 0.00 H +ATOM 3489 HD3 PRO 227 -2.753 19.861 -16.842 1.00 0.00 H +ATOM 3490 N SER 228 -2.015 18.412 -22.147 1.00 0.00 N +ATOM 3491 CA SER 228 -1.775 17.359 -23.159 1.00 0.00 C +ATOM 3492 C SER 228 -0.455 16.572 -22.988 1.00 0.00 C +ATOM 3493 O SER 228 -0.267 15.523 -23.508 1.00 0.00 O +ATOM 3494 CB SER 228 -1.803 17.968 -24.619 1.00 0.00 C +ATOM 3495 OG SER 228 -2.562 19.166 -24.738 1.00 0.00 O +ATOM 3496 H SER 228 -2.176 19.349 -22.497 1.00 0.00 H +ATOM 3497 HA SER 228 -2.625 16.677 -23.164 1.00 0.00 H +ATOM 3498 HB2 SER 228 -0.847 18.377 -24.946 1.00 0.00 H +ATOM 3499 HB3 SER 228 -2.146 17.246 -25.360 1.00 0.00 H +ATOM 3500 HG SER 228 -2.881 19.204 -25.642 1.00 0.00 H +ATOM 3501 N THR 229 0.446 17.020 -22.110 1.00 0.00 N +ATOM 3502 CA THR 229 1.653 16.336 -21.754 1.00 0.00 C +ATOM 3503 C THR 229 1.970 16.608 -20.314 1.00 0.00 C +ATOM 3504 O THR 229 1.639 17.705 -19.774 1.00 0.00 O +ATOM 3505 CB THR 229 2.880 16.641 -22.560 1.00 0.00 C +ATOM 3506 CG2 THR 229 2.667 16.029 -23.946 1.00 0.00 C +ATOM 3507 OG1 THR 229 3.205 18.031 -22.698 1.00 0.00 O +ATOM 3508 H THR 229 0.175 17.857 -21.608 1.00 0.00 H +ATOM 3509 HA THR 229 1.525 15.254 -21.788 1.00 0.00 H +ATOM 3510 HB THR 229 3.778 16.160 -22.173 1.00 0.00 H +ATOM 3511 HG1 THR 229 3.951 18.028 -23.301 1.00 0.00 H +ATOM 3512 HG21 THR 229 1.946 16.649 -24.478 1.00 0.00 H +ATOM 3513 HG22 THR 229 2.507 14.951 -23.969 1.00 0.00 H +ATOM 3514 HG23 THR 229 3.566 16.223 -24.531 1.00 0.00 H +ATOM 3515 N VAL 230 2.614 15.644 -19.707 1.00 0.00 N +ATOM 3516 CA VAL 230 3.057 15.682 -18.321 1.00 0.00 C +ATOM 3517 C VAL 230 4.438 15.079 -18.414 1.00 0.00 C +ATOM 3518 O VAL 230 4.742 14.082 -19.079 1.00 0.00 O +ATOM 3519 CB VAL 230 2.164 14.956 -17.298 1.00 0.00 C +ATOM 3520 CG1 VAL 230 0.741 15.482 -17.276 1.00 0.00 C +ATOM 3521 CG2 VAL 230 2.193 13.446 -17.378 1.00 0.00 C +ATOM 3522 H VAL 230 2.803 14.750 -20.146 1.00 0.00 H +ATOM 3523 HA VAL 230 3.293 16.675 -17.938 1.00 0.00 H +ATOM 3524 HB VAL 230 2.466 15.270 -16.299 1.00 0.00 H +ATOM 3525 HG11 VAL 230 0.216 15.422 -18.230 1.00 0.00 H +ATOM 3526 HG12 VAL 230 0.131 14.876 -16.607 1.00 0.00 H +ATOM 3527 HG13 VAL 230 0.781 16.444 -16.764 1.00 0.00 H +ATOM 3528 HG21 VAL 230 1.974 13.041 -18.366 1.00 0.00 H +ATOM 3529 HG22 VAL 230 1.458 12.986 -16.718 1.00 0.00 H +ATOM 3530 HG23 VAL 230 3.141 13.076 -16.986 1.00 0.00 H +ATOM 3531 N THR 231 5.410 15.566 -17.651 1.00 0.00 N +ATOM 3532 CA THR 231 6.854 15.139 -17.625 1.00 0.00 C +ATOM 3533 C THR 231 7.003 14.226 -16.350 1.00 0.00 C +ATOM 3534 O THR 231 6.986 14.691 -15.240 1.00 0.00 O +ATOM 3535 CB THR 231 7.904 16.216 -17.664 1.00 0.00 C +ATOM 3536 CG2 THR 231 9.353 15.704 -17.794 1.00 0.00 C +ATOM 3537 OG1 THR 231 7.629 17.050 -18.764 1.00 0.00 O +ATOM 3538 H THR 231 5.298 16.423 -17.121 1.00 0.00 H +ATOM 3539 HA THR 231 7.073 14.537 -18.506 1.00 0.00 H +ATOM 3540 HB THR 231 7.694 16.767 -16.748 1.00 0.00 H +ATOM 3541 HG1 THR 231 6.833 17.561 -18.598 1.00 0.00 H +ATOM 3542 HG21 THR 231 10.017 16.569 -17.788 1.00 0.00 H +ATOM 3543 HG22 THR 231 9.493 15.069 -18.669 1.00 0.00 H +ATOM 3544 HG23 THR 231 9.733 15.027 -17.028 1.00 0.00 H +ATOM 3545 N ILE 232 7.116 12.943 -16.607 1.00 0.00 N +ATOM 3546 CA ILE 232 7.460 12.023 -15.584 1.00 0.00 C +ATOM 3547 C ILE 232 9.044 12.060 -15.372 1.00 0.00 C +ATOM 3548 O ILE 232 9.755 12.597 -16.250 1.00 0.00 O +ATOM 3549 CB ILE 232 7.065 10.552 -15.994 1.00 0.00 C +ATOM 3550 CG1 ILE 232 7.721 10.085 -17.389 1.00 0.00 C +ATOM 3551 CG2 ILE 232 5.525 10.402 -16.127 1.00 0.00 C +ATOM 3552 CD1 ILE 232 8.426 8.684 -17.261 1.00 0.00 C +ATOM 3553 H ILE 232 7.141 12.622 -17.568 1.00 0.00 H +ATOM 3554 HA ILE 232 6.996 12.342 -14.651 1.00 0.00 H +ATOM 3555 HB ILE 232 7.324 9.807 -15.242 1.00 0.00 H +ATOM 3556 HG12 ILE 232 6.903 10.046 -18.108 1.00 0.00 H +ATOM 3557 HG13 ILE 232 8.398 10.853 -17.761 1.00 0.00 H +ATOM 3558 HG21 ILE 232 5.198 11.127 -16.873 1.00 0.00 H +ATOM 3559 HG22 ILE 232 5.136 10.864 -15.220 1.00 0.00 H +ATOM 3560 HG23 ILE 232 5.233 9.397 -16.434 1.00 0.00 H +ATOM 3561 HD11 ILE 232 9.098 8.690 -16.403 1.00 0.00 H +ATOM 3562 HD12 ILE 232 9.062 8.489 -18.124 1.00 0.00 H +ATOM 3563 HD13 ILE 232 7.581 8.000 -17.176 1.00 0.00 H +ATOM 3564 N PHE 233 9.492 11.710 -14.155 1.00 0.00 N +ATOM 3565 CA PHE 233 10.855 11.364 -13.993 1.00 0.00 C +ATOM 3566 C PHE 233 11.099 10.278 -12.919 1.00 0.00 C +ATOM 3567 O PHE 233 10.322 10.136 -12.002 1.00 0.00 O +ATOM 3568 CB PHE 233 11.888 12.539 -13.818 1.00 0.00 C +ATOM 3569 CG PHE 233 11.753 13.557 -12.747 1.00 0.00 C +ATOM 3570 CD1 PHE 233 12.412 13.361 -11.541 1.00 0.00 C +ATOM 3571 CD2 PHE 233 10.754 14.556 -12.789 1.00 0.00 C +ATOM 3572 CE1 PHE 233 12.306 14.366 -10.555 1.00 0.00 C +ATOM 3573 CE2 PHE 233 10.526 15.501 -11.723 1.00 0.00 C +ATOM 3574 CZ PHE 233 11.428 15.370 -10.677 1.00 0.00 C +ATOM 3575 H PHE 233 8.855 11.309 -13.477 1.00 0.00 H +ATOM 3576 HA PHE 233 11.190 10.881 -14.910 1.00 0.00 H +ATOM 3577 HB2 PHE 233 12.891 12.117 -13.761 1.00 0.00 H +ATOM 3578 HB3 PHE 233 11.807 13.109 -14.744 1.00 0.00 H +ATOM 3579 HD1 PHE 233 13.118 12.576 -11.313 1.00 0.00 H +ATOM 3580 HD2 PHE 233 10.168 14.677 -13.688 1.00 0.00 H +ATOM 3581 HE1 PHE 233 12.836 14.327 -9.615 1.00 0.00 H +ATOM 3582 HE2 PHE 233 9.886 16.367 -11.816 1.00 0.00 H +ATOM 3583 HZ PHE 233 11.277 16.038 -9.842 1.00 0.00 H +ATOM 3584 N GLU 234 12.279 9.648 -12.926 1.00 0.00 N +ATOM 3585 CA GLU 234 12.792 8.758 -11.841 1.00 0.00 C +ATOM 3586 C GLU 234 14.304 8.578 -11.882 1.00 0.00 C +ATOM 3587 O GLU 234 14.933 8.354 -12.914 1.00 0.00 O +ATOM 3588 CB GLU 234 12.112 7.441 -11.948 1.00 0.00 C +ATOM 3589 CG GLU 234 12.724 6.177 -11.212 1.00 0.00 C +ATOM 3590 CD GLU 234 12.029 4.926 -11.700 1.00 0.00 C +ATOM 3591 OE1 GLU 234 10.806 4.772 -11.422 1.00 0.00 O +ATOM 3592 OE2 GLU 234 12.627 4.030 -12.320 1.00 0.00 O1- +ATOM 3593 H GLU 234 12.888 9.893 -13.698 1.00 0.00 H +ATOM 3594 HA GLU 234 12.511 9.248 -10.909 1.00 0.00 H +ATOM 3595 HB2 GLU 234 11.117 7.582 -11.525 1.00 0.00 H +ATOM 3596 HB3 GLU 234 11.915 7.264 -13.006 1.00 0.00 H +ATOM 3597 HG2 GLU 234 13.784 6.003 -11.401 1.00 0.00 H +ATOM 3598 HG3 GLU 234 12.734 6.365 -10.138 1.00 0.00 H +ATOM 3599 N ALA 235 14.924 8.774 -10.755 1.00 0.00 N +ATOM 3600 CA ALA 235 16.404 8.698 -10.618 1.00 0.00 C +ATOM 3601 C ALA 235 16.851 8.419 -9.165 1.00 0.00 C +ATOM 3602 O ALA 235 16.318 8.906 -8.150 1.00 0.00 O +ATOM 3603 CB ALA 235 17.071 9.948 -11.256 1.00 0.00 C +ATOM 3604 H ALA 235 14.387 9.221 -10.021 1.00 0.00 H +ATOM 3605 HA ALA 235 16.683 7.783 -11.140 1.00 0.00 H +ATOM 3606 HB1 ALA 235 18.150 9.797 -11.232 1.00 0.00 H +ATOM 3607 HB2 ALA 235 16.810 10.884 -10.762 1.00 0.00 H +ATOM 3608 HB3 ALA 235 16.811 10.022 -12.311 1.00 0.00 H +ATOM 3609 N VAL 236 18.013 7.720 -9.052 1.00 0.00 N +ATOM 3610 CA VAL 236 18.605 7.248 -7.858 1.00 0.00 C +ATOM 3611 C VAL 236 20.024 7.738 -7.622 1.00 0.00 C +ATOM 3612 O VAL 236 20.625 8.247 -8.566 1.00 0.00 O +ATOM 3613 CB VAL 236 18.545 5.676 -7.738 1.00 0.00 C +ATOM 3614 CG1 VAL 236 17.164 5.031 -7.992 1.00 0.00 C +ATOM 3615 CG2 VAL 236 19.407 5.005 -8.795 1.00 0.00 C +ATOM 3616 H VAL 236 18.439 7.555 -9.956 1.00 0.00 H +ATOM 3617 HA VAL 236 17.938 7.590 -7.067 1.00 0.00 H +ATOM 3618 HB VAL 236 18.743 5.415 -6.698 1.00 0.00 H +ATOM 3619 HG11 VAL 236 16.869 5.047 -9.041 1.00 0.00 H +ATOM 3620 HG12 VAL 236 17.104 4.053 -7.513 1.00 0.00 H +ATOM 3621 HG13 VAL 236 16.425 5.669 -7.508 1.00 0.00 H +ATOM 3622 HG21 VAL 236 20.454 5.171 -8.538 1.00 0.00 H +ATOM 3623 HG22 VAL 236 19.197 5.206 -9.846 1.00 0.00 H +ATOM 3624 HG23 VAL 236 19.467 3.924 -8.668 1.00 0.00 H +ATOM 3625 N ARG 237 20.519 7.636 -6.339 1.00 0.00 N +ATOM 3626 CA ARG 237 21.677 8.432 -5.835 1.00 0.00 C +ATOM 3627 C ARG 237 22.411 7.803 -4.690 1.00 0.00 C +ATOM 3628 O ARG 237 21.683 7.510 -3.749 1.00 0.00 O +ATOM 3629 CB ARG 237 21.144 9.885 -5.528 1.00 0.00 C +ATOM 3630 CG ARG 237 20.563 10.737 -6.662 1.00 0.00 C +ATOM 3631 CD ARG 237 21.685 11.076 -7.740 1.00 0.00 C +ATOM 3632 NE ARG 237 21.167 11.935 -8.826 1.00 0.00 N +ATOM 3633 CZ ARG 237 20.775 11.594 -10.068 1.00 0.00 C +ATOM 3634 NH1 ARG 237 20.538 10.346 -10.474 1.00 0.00 N1+ +ATOM 3635 NH2 ARG 237 20.605 12.501 -11.015 1.00 0.00 N +ATOM 3636 H ARG 237 19.891 7.186 -5.683 1.00 0.00 H +ATOM 3637 HA ARG 237 22.415 8.589 -6.621 1.00 0.00 H +ATOM 3638 HB2 ARG 237 20.365 9.697 -4.790 1.00 0.00 H +ATOM 3639 HB3 ARG 237 21.971 10.392 -5.031 1.00 0.00 H +ATOM 3640 HG2 ARG 237 19.678 10.269 -7.092 1.00 0.00 H +ATOM 3641 HG3 ARG 237 20.298 11.716 -6.261 1.00 0.00 H +ATOM 3642 HD2 ARG 237 22.441 11.604 -7.160 1.00 0.00 H +ATOM 3643 HD3 ARG 237 22.144 10.138 -8.055 1.00 0.00 H +ATOM 3644 HE ARG 237 21.201 12.942 -8.893 1.00 0.00 H +ATOM 3645 HH11 ARG 237 20.481 9.526 -9.887 1.00 0.00 H +ATOM 3646 HH12 ARG 237 20.265 10.254 -11.442 1.00 0.00 H +ATOM 3647 HH21 ARG 237 20.819 13.457 -10.772 1.00 0.00 H +ATOM 3648 HH22 ARG 237 19.916 12.378 -11.743 1.00 0.00 H +ATOM 3649 N SER 238 23.736 7.670 -4.617 1.00 0.00 N +ATOM 3650 CA SER 238 24.431 7.272 -3.441 1.00 0.00 C +ATOM 3651 C SER 238 24.290 8.274 -2.332 1.00 0.00 C +ATOM 3652 O SER 238 24.390 9.485 -2.422 1.00 0.00 O +ATOM 3653 CB SER 238 25.890 7.038 -3.807 1.00 0.00 C +ATOM 3654 OG SER 238 26.568 6.564 -2.654 1.00 0.00 O +ATOM 3655 H SER 238 24.252 8.279 -5.240 1.00 0.00 H +ATOM 3656 HA SER 238 24.151 6.278 -3.093 1.00 0.00 H +ATOM 3657 HB2 SER 238 25.986 6.312 -4.615 1.00 0.00 H +ATOM 3658 HB3 SER 238 26.362 7.969 -4.124 1.00 0.00 H +ATOM 3659 HG SER 238 26.056 5.757 -2.566 1.00 0.00 H +ATOM 3660 N TRP 239 24.086 7.700 -1.128 1.00 0.00 N +ATOM 3661 CA TRP 239 23.791 8.553 0.017 1.00 0.00 C +ATOM 3662 C TRP 239 25.081 8.991 0.710 1.00 0.00 C +ATOM 3663 O TRP 239 25.095 9.797 1.607 1.00 0.00 O +ATOM 3664 CB TRP 239 22.953 7.740 0.986 1.00 0.00 C +ATOM 3665 CG TRP 239 22.495 8.476 2.191 1.00 0.00 C +ATOM 3666 CD1 TRP 239 22.902 8.192 3.443 1.00 0.00 C +ATOM 3667 CD2 TRP 239 21.885 9.822 2.274 1.00 0.00 C +ATOM 3668 CE2 TRP 239 21.690 10.110 3.650 1.00 0.00 C +ATOM 3669 CE3 TRP 239 21.284 10.691 1.361 1.00 0.00 C +ATOM 3670 NE1 TRP 239 22.387 9.129 4.334 1.00 0.00 N +ATOM 3671 CZ2 TRP 239 21.173 11.332 4.090 1.00 0.00 C +ATOM 3672 CZ3 TRP 239 20.594 11.820 1.821 1.00 0.00 C +ATOM 3673 CH2 TRP 239 20.552 12.184 3.146 1.00 0.00 C +ATOM 3674 H TRP 239 23.859 6.717 -1.038 1.00 0.00 H +ATOM 3675 HA TRP 239 23.206 9.437 -0.238 1.00 0.00 H +ATOM 3676 HB2 TRP 239 22.097 7.289 0.483 1.00 0.00 H +ATOM 3677 HB3 TRP 239 23.583 6.905 1.291 1.00 0.00 H +ATOM 3678 HD1 TRP 239 23.562 7.363 3.651 1.00 0.00 H +ATOM 3679 HE1 TRP 239 22.567 9.071 5.326 1.00 0.00 H +ATOM 3680 HE3 TRP 239 21.309 10.390 0.324 1.00 0.00 H +ATOM 3681 HZ2 TRP 239 21.171 11.539 5.150 1.00 0.00 H +ATOM 3682 HZ3 TRP 239 20.198 12.500 1.082 1.00 0.00 H +ATOM 3683 HH2 TRP 239 20.027 13.071 3.469 1.00 0.00 H +ATOM 3684 N GLU 240 26.245 8.406 0.299 1.00 0.00 N +ATOM 3685 CA GLU 240 27.626 8.672 0.849 1.00 0.00 C +ATOM 3686 C GLU 240 28.227 10.017 0.435 1.00 0.00 C +ATOM 3687 O GLU 240 29.445 10.209 0.556 1.00 0.00 O +ATOM 3688 CB GLU 240 28.541 7.560 0.309 1.00 0.00 C +ATOM 3689 CG GLU 240 28.044 6.184 0.740 1.00 0.00 C +ATOM 3690 CD GLU 240 29.108 5.039 0.710 1.00 0.00 C +ATOM 3691 OE1 GLU 240 30.353 5.235 0.558 1.00 0.00 O +ATOM 3692 OE2 GLU 240 28.693 3.893 0.846 1.00 0.00 O1- +ATOM 3693 H GLU 240 26.269 7.793 -0.507 1.00 0.00 H +ATOM 3694 HA GLU 240 27.714 8.747 1.933 1.00 0.00 H +ATOM 3695 HB2 GLU 240 28.662 7.620 -0.773 1.00 0.00 H +ATOM 3696 HB3 GLU 240 29.571 7.746 0.615 1.00 0.00 H +ATOM 3697 HG2 GLU 240 27.665 6.250 1.760 1.00 0.00 H +ATOM 3698 HG3 GLU 240 27.185 5.837 0.166 1.00 0.00 H +ATOM 3699 N ASN 241 27.413 10.891 -0.132 1.00 0.00 N +ATOM 3700 CA ASN 241 27.688 12.068 -0.973 1.00 0.00 C +ATOM 3701 C ASN 241 27.023 13.284 -0.367 1.00 0.00 C +ATOM 3702 O ASN 241 25.853 13.277 -0.200 1.00 0.00 O +ATOM 3703 CB ASN 241 27.335 11.774 -2.395 1.00 0.00 C +ATOM 3704 CG ASN 241 27.497 12.931 -3.376 1.00 0.00 C +ATOM 3705 ND2 ASN 241 27.116 12.860 -4.605 1.00 0.00 N +ATOM 3706 OD1 ASN 241 28.121 13.928 -3.079 1.00 0.00 O +ATOM 3707 H ASN 241 26.444 10.647 -0.297 1.00 0.00 H +ATOM 3708 HA ASN 241 28.760 12.248 -0.900 1.00 0.00 H +ATOM 3709 HB2 ASN 241 27.846 10.958 -2.905 1.00 0.00 H +ATOM 3710 HB3 ASN 241 26.282 11.519 -2.515 1.00 0.00 H +ATOM 3711 HD21 ASN 241 26.710 11.998 -4.947 1.00 0.00 H +ATOM 3712 HD22 ASN 241 27.354 13.663 -5.175 1.00 0.00 H +ATOM 3713 N ASN 242 27.814 14.292 -0.121 1.00 0.00 N +ATOM 3714 CA ASN 242 27.334 15.574 0.446 1.00 0.00 C +ATOM 3715 C ASN 242 26.262 16.181 -0.478 1.00 0.00 C +ATOM 3716 O ASN 242 25.262 16.696 0.045 1.00 0.00 O +ATOM 3717 CB ASN 242 28.525 16.474 0.734 1.00 0.00 C +ATOM 3718 CG ASN 242 28.083 17.902 1.178 1.00 0.00 C +ATOM 3719 ND2 ASN 242 28.875 18.869 0.873 1.00 0.00 N +ATOM 3720 OD1 ASN 242 27.254 18.010 1.999 1.00 0.00 O +ATOM 3721 H ASN 242 28.792 14.043 -0.034 1.00 0.00 H +ATOM 3722 HA ASN 242 26.848 15.374 1.401 1.00 0.00 H +ATOM 3723 HB2 ASN 242 29.102 16.085 1.574 1.00 0.00 H +ATOM 3724 HB3 ASN 242 29.154 16.632 -0.142 1.00 0.00 H +ATOM 3725 HD21 ASN 242 29.591 18.689 0.179 1.00 0.00 H +ATOM 3726 HD22 ASN 242 28.730 19.797 1.254 1.00 0.00 H +ATOM 3727 N THR 243 26.404 16.025 -1.785 1.00 0.00 N +ATOM 3728 CA THR 243 25.357 16.467 -2.729 1.00 0.00 C +ATOM 3729 C THR 243 24.019 15.805 -2.406 1.00 0.00 C +ATOM 3730 O THR 243 22.986 16.431 -2.436 1.00 0.00 O +ATOM 3731 CB THR 243 25.729 16.140 -4.156 1.00 0.00 C +ATOM 3732 CG2 THR 243 24.919 17.030 -5.107 1.00 0.00 C +ATOM 3733 OG1 THR 243 27.048 16.358 -4.323 1.00 0.00 O +ATOM 3734 H THR 243 27.148 15.496 -2.223 1.00 0.00 H +ATOM 3735 HA THR 243 25.254 17.550 -2.651 1.00 0.00 H +ATOM 3736 HB THR 243 25.531 15.115 -4.471 1.00 0.00 H +ATOM 3737 HG1 THR 243 27.250 16.554 -5.241 1.00 0.00 H +ATOM 3738 HG21 THR 243 25.194 18.074 -4.961 1.00 0.00 H +ATOM 3739 HG22 THR 243 23.851 16.933 -4.909 1.00 0.00 H +ATOM 3740 HG23 THR 243 25.192 16.801 -6.137 1.00 0.00 H +ATOM 3741 N THR 244 24.053 14.548 -1.986 1.00 0.00 N +ATOM 3742 CA THR 244 22.794 13.913 -1.716 1.00 0.00 C +ATOM 3743 C THR 244 22.121 14.346 -0.459 1.00 0.00 C +ATOM 3744 O THR 244 20.882 14.517 -0.402 1.00 0.00 O +ATOM 3745 CB THR 244 22.919 12.374 -1.733 1.00 0.00 C +ATOM 3746 CG2 THR 244 21.620 11.643 -2.063 1.00 0.00 C +ATOM 3747 OG1 THR 244 23.889 12.054 -2.662 1.00 0.00 O +ATOM 3748 H THR 244 24.884 13.982 -1.861 1.00 0.00 H +ATOM 3749 HA THR 244 22.098 14.146 -2.522 1.00 0.00 H +ATOM 3750 HB THR 244 23.250 12.030 -0.753 1.00 0.00 H +ATOM 3751 HG1 THR 244 23.996 11.137 -2.401 1.00 0.00 H +ATOM 3752 HG21 THR 244 21.262 11.953 -3.045 1.00 0.00 H +ATOM 3753 HG22 THR 244 20.889 11.963 -1.320 1.00 0.00 H +ATOM 3754 HG23 THR 244 21.823 10.574 -1.994 1.00 0.00 H +ATOM 3755 N LYS 245 22.913 14.608 0.572 1.00 0.00 N +ATOM 3756 CA LYS 245 22.475 15.269 1.802 1.00 0.00 C +ATOM 3757 C LYS 245 21.887 16.697 1.548 1.00 0.00 C +ATOM 3758 O LYS 245 20.761 16.950 2.019 1.00 0.00 O +ATOM 3759 CB LYS 245 23.537 15.251 2.918 1.00 0.00 C +ATOM 3760 CG LYS 245 23.792 13.801 3.449 1.00 0.00 C +ATOM 3761 CD LYS 245 25.239 13.700 3.885 1.00 0.00 C +ATOM 3762 CE LYS 245 25.535 12.447 4.768 1.00 0.00 C +ATOM 3763 NZ LYS 245 25.194 11.166 4.099 1.00 0.00 N1+ +ATOM 3764 H LYS 245 23.896 14.448 0.383 1.00 0.00 H +ATOM 3765 HA LYS 245 21.610 14.701 2.145 1.00 0.00 H +ATOM 3766 HB2 LYS 245 24.449 15.726 2.558 1.00 0.00 H +ATOM 3767 HB3 LYS 245 23.092 15.834 3.724 1.00 0.00 H +ATOM 3768 HG2 LYS 245 23.063 13.713 4.255 1.00 0.00 H +ATOM 3769 HG3 LYS 245 23.552 13.168 2.595 1.00 0.00 H +ATOM 3770 HD2 LYS 245 25.800 13.656 2.952 1.00 0.00 H +ATOM 3771 HD3 LYS 245 25.602 14.623 4.337 1.00 0.00 H +ATOM 3772 HE2 LYS 245 26.568 12.437 5.117 1.00 0.00 H +ATOM 3773 HE3 LYS 245 24.906 12.552 5.651 1.00 0.00 H +ATOM 3774 HZ1 LYS 245 25.609 11.111 3.180 1.00 0.00 H +ATOM 3775 HZ2 LYS 245 24.209 10.983 3.974 1.00 0.00 H +ATOM 3776 HZ3 LYS 245 25.585 10.400 4.629 1.00 0.00 H +ATOM 3777 N LYS 246 22.532 17.583 0.788 1.00 0.00 N +ATOM 3778 CA LYS 246 22.012 18.865 0.296 1.00 0.00 C +ATOM 3779 C LYS 246 20.771 18.802 -0.589 1.00 0.00 C +ATOM 3780 O LYS 246 19.863 19.601 -0.360 1.00 0.00 O +ATOM 3781 CB LYS 246 23.126 19.626 -0.430 1.00 0.00 C +ATOM 3782 CG LYS 246 24.160 20.019 0.682 1.00 0.00 C +ATOM 3783 CD LYS 246 25.451 20.665 0.122 1.00 0.00 C +ATOM 3784 CE LYS 246 25.999 19.904 -1.056 1.00 0.00 C +ATOM 3785 NZ LYS 246 27.444 20.263 -1.333 1.00 0.00 N1+ +ATOM 3786 H LYS 246 23.459 17.338 0.464 1.00 0.00 H +ATOM 3787 HA LYS 246 21.649 19.415 1.164 1.00 0.00 H +ATOM 3788 HB2 LYS 246 23.540 18.978 -1.203 1.00 0.00 H +ATOM 3789 HB3 LYS 246 22.623 20.538 -0.750 1.00 0.00 H +ATOM 3790 HG2 LYS 246 23.607 20.809 1.190 1.00 0.00 H +ATOM 3791 HG3 LYS 246 24.301 19.143 1.315 1.00 0.00 H +ATOM 3792 HD2 LYS 246 25.213 21.717 -0.035 1.00 0.00 H +ATOM 3793 HD3 LYS 246 26.178 20.649 0.934 1.00 0.00 H +ATOM 3794 HE2 LYS 246 25.907 18.829 -0.905 1.00 0.00 H +ATOM 3795 HE3 LYS 246 25.461 20.142 -1.973 1.00 0.00 H +ATOM 3796 HZ1 LYS 246 27.619 20.987 -2.016 1.00 0.00 H +ATOM 3797 HZ2 LYS 246 27.980 19.477 -1.672 1.00 0.00 H +ATOM 3798 HZ3 LYS 246 27.975 20.616 -0.550 1.00 0.00 H +ATOM 3799 N PHE 247 20.708 17.866 -1.488 1.00 0.00 N +ATOM 3800 CA PHE 247 19.463 17.662 -2.308 1.00 0.00 C +ATOM 3801 C PHE 247 18.280 17.333 -1.359 1.00 0.00 C +ATOM 3802 O PHE 247 17.272 17.906 -1.581 1.00 0.00 O +ATOM 3803 CB PHE 247 19.702 16.506 -3.305 1.00 0.00 C +ATOM 3804 CG PHE 247 18.489 15.853 -3.892 1.00 0.00 C +ATOM 3805 CD1 PHE 247 17.418 16.425 -4.562 1.00 0.00 C +ATOM 3806 CD2 PHE 247 18.240 14.598 -3.340 1.00 0.00 C +ATOM 3807 CE1 PHE 247 16.171 15.782 -4.756 1.00 0.00 C +ATOM 3808 CE2 PHE 247 17.055 13.856 -3.623 1.00 0.00 C +ATOM 3809 CZ PHE 247 16.012 14.451 -4.345 1.00 0.00 C +ATOM 3810 H PHE 247 21.455 17.244 -1.773 1.00 0.00 H +ATOM 3811 HA PHE 247 19.103 18.609 -2.710 1.00 0.00 H +ATOM 3812 HB2 PHE 247 20.323 16.838 -4.137 1.00 0.00 H +ATOM 3813 HB3 PHE 247 20.344 15.781 -2.803 1.00 0.00 H +ATOM 3814 HD1 PHE 247 17.464 17.488 -4.748 1.00 0.00 H +ATOM 3815 HD2 PHE 247 18.938 14.179 -2.631 1.00 0.00 H +ATOM 3816 HE1 PHE 247 15.288 16.246 -5.171 1.00 0.00 H +ATOM 3817 HE2 PHE 247 17.013 12.855 -3.220 1.00 0.00 H +ATOM 3818 HZ PHE 247 15.115 13.855 -4.427 1.00 0.00 H +ATOM 3819 N ILE 248 18.500 16.582 -0.289 1.00 0.00 N +ATOM 3820 CA ILE 248 17.478 16.374 0.773 1.00 0.00 C +ATOM 3821 C ILE 248 17.212 17.690 1.551 1.00 0.00 C +ATOM 3822 O ILE 248 16.104 17.978 1.826 1.00 0.00 O +ATOM 3823 CB ILE 248 17.743 15.167 1.698 1.00 0.00 C +ATOM 3824 CG1 ILE 248 17.685 13.906 0.864 1.00 0.00 C +ATOM 3825 CG2 ILE 248 16.868 15.182 3.006 1.00 0.00 C +ATOM 3826 CD1 ILE 248 16.365 13.336 0.431 1.00 0.00 C +ATOM 3827 H ILE 248 19.423 16.166 -0.249 1.00 0.00 H +ATOM 3828 HA ILE 248 16.571 16.032 0.275 1.00 0.00 H +ATOM 3829 HB ILE 248 18.783 15.261 2.011 1.00 0.00 H +ATOM 3830 HG12 ILE 248 18.254 13.999 -0.061 1.00 0.00 H +ATOM 3831 HG13 ILE 248 18.019 13.041 1.437 1.00 0.00 H +ATOM 3832 HG21 ILE 248 17.115 16.010 3.670 1.00 0.00 H +ATOM 3833 HG22 ILE 248 16.960 14.320 3.667 1.00 0.00 H +ATOM 3834 HG23 ILE 248 15.796 15.206 2.811 1.00 0.00 H +ATOM 3835 HD11 ILE 248 15.912 14.020 -0.287 1.00 0.00 H +ATOM 3836 HD12 ILE 248 15.806 13.288 1.365 1.00 0.00 H +ATOM 3837 HD13 ILE 248 16.516 12.332 0.035 1.00 0.00 H +ATOM 3838 N ARG 249 18.219 18.446 2.014 1.00 0.00 N +ATOM 3839 CA ARG 249 17.955 19.622 2.902 1.00 0.00 C +ATOM 3840 C ARG 249 17.192 20.615 2.096 1.00 0.00 C +ATOM 3841 O ARG 249 16.291 21.151 2.672 1.00 0.00 O +ATOM 3842 CB ARG 249 19.205 20.312 3.492 1.00 0.00 C +ATOM 3843 CG ARG 249 19.834 19.384 4.546 1.00 0.00 C +ATOM 3844 CD ARG 249 21.209 19.852 4.867 1.00 0.00 C +ATOM 3845 NE ARG 249 21.761 19.066 5.933 1.00 0.00 N +ATOM 3846 CZ ARG 249 22.765 18.273 5.855 1.00 0.00 C +ATOM 3847 NH1 ARG 249 23.619 18.349 4.876 1.00 0.00 N1+ +ATOM 3848 NH2 ARG 249 23.013 17.334 6.740 1.00 0.00 N +ATOM 3849 H ARG 249 19.189 18.245 1.800 1.00 0.00 H +ATOM 3850 HA ARG 249 17.289 19.369 3.728 1.00 0.00 H +ATOM 3851 HB2 ARG 249 19.865 20.505 2.646 1.00 0.00 H +ATOM 3852 HB3 ARG 249 18.936 21.309 3.841 1.00 0.00 H +ATOM 3853 HG2 ARG 249 19.195 19.449 5.427 1.00 0.00 H +ATOM 3854 HG3 ARG 249 19.884 18.380 4.123 1.00 0.00 H +ATOM 3855 HD2 ARG 249 21.791 19.757 3.951 1.00 0.00 H +ATOM 3856 HD3 ARG 249 21.183 20.915 5.107 1.00 0.00 H +ATOM 3857 HE ARG 249 21.141 19.003 6.728 1.00 0.00 H +ATOM 3858 HH11 ARG 249 23.647 19.245 4.410 1.00 0.00 H +ATOM 3859 HH12 ARG 249 24.558 18.000 5.008 1.00 0.00 H +ATOM 3860 HH21 ARG 249 22.456 17.318 7.582 1.00 0.00 H +ATOM 3861 HH22 ARG 249 23.962 16.989 6.730 1.00 0.00 H +ATOM 3862 N ARG 250 17.510 20.797 0.866 1.00 0.00 N +ATOM 3863 CA ARG 250 16.928 21.624 -0.167 1.00 0.00 C +ATOM 3864 C ARG 250 15.519 21.155 -0.370 1.00 0.00 C +ATOM 3865 O ARG 250 14.608 21.954 -0.467 1.00 0.00 O +ATOM 3866 CB ARG 250 17.754 21.611 -1.491 1.00 0.00 C +ATOM 3867 CG ARG 250 17.085 22.341 -2.605 1.00 0.00 C +ATOM 3868 CD ARG 250 17.209 23.869 -2.528 1.00 0.00 C +ATOM 3869 NE ARG 250 16.282 24.447 -3.561 1.00 0.00 N +ATOM 3870 CZ ARG 250 15.965 25.717 -3.720 1.00 0.00 C +ATOM 3871 NH1 ARG 250 16.462 26.667 -2.990 1.00 0.00 N1+ +ATOM 3872 NH2 ARG 250 15.025 26.116 -4.541 1.00 0.00 N +ATOM 3873 H ARG 250 18.306 20.210 0.647 1.00 0.00 H +ATOM 3874 HA ARG 250 16.878 22.675 0.118 1.00 0.00 H +ATOM 3875 HB2 ARG 250 18.755 22.021 -1.357 1.00 0.00 H +ATOM 3876 HB3 ARG 250 17.892 20.570 -1.783 1.00 0.00 H +ATOM 3877 HG2 ARG 250 17.453 21.989 -3.569 1.00 0.00 H +ATOM 3878 HG3 ARG 250 16.033 22.093 -2.747 1.00 0.00 H +ATOM 3879 HD2 ARG 250 16.796 24.141 -1.557 1.00 0.00 H +ATOM 3880 HD3 ARG 250 18.227 24.187 -2.755 1.00 0.00 H +ATOM 3881 HE ARG 250 15.836 23.826 -4.221 1.00 0.00 H +ATOM 3882 HH11 ARG 250 17.326 26.365 -2.563 1.00 0.00 H +ATOM 3883 HH12 ARG 250 16.216 27.630 -3.168 1.00 0.00 H +ATOM 3884 HH21 ARG 250 14.327 25.456 -4.853 1.00 0.00 H +ATOM 3885 HH22 ARG 250 14.727 27.072 -4.409 1.00 0.00 H +ATOM 3886 N TYR 251 15.269 19.856 -0.422 1.00 0.00 N +ATOM 3887 CA TYR 251 13.902 19.338 -0.458 1.00 0.00 C +ATOM 3888 C TYR 251 13.055 19.559 0.790 1.00 0.00 C +ATOM 3889 O TYR 251 12.049 20.258 0.629 1.00 0.00 O +ATOM 3890 CB TYR 251 13.928 17.893 -0.910 1.00 0.00 C +ATOM 3891 CG TYR 251 12.606 17.160 -0.832 1.00 0.00 C +ATOM 3892 CD1 TYR 251 11.592 17.278 -1.846 1.00 0.00 C +ATOM 3893 CD2 TYR 251 12.433 16.160 0.158 1.00 0.00 C +ATOM 3894 CE1 TYR 251 10.451 16.453 -1.872 1.00 0.00 C +ATOM 3895 CE2 TYR 251 11.323 15.325 0.110 1.00 0.00 C +ATOM 3896 CZ TYR 251 10.322 15.470 -0.884 1.00 0.00 C +ATOM 3897 OH TYR 251 9.469 14.411 -1.108 1.00 0.00 O +ATOM 3898 H TYR 251 16.005 19.165 -0.509 1.00 0.00 H +ATOM 3899 HA TYR 251 13.329 19.975 -1.132 1.00 0.00 H +ATOM 3900 HB2 TYR 251 14.228 17.931 -1.957 1.00 0.00 H +ATOM 3901 HB3 TYR 251 14.751 17.340 -0.459 1.00 0.00 H +ATOM 3902 HD1 TYR 251 11.747 18.003 -2.632 1.00 0.00 H +ATOM 3903 HD2 TYR 251 13.209 16.000 0.892 1.00 0.00 H +ATOM 3904 HE1 TYR 251 9.775 16.454 -2.714 1.00 0.00 H +ATOM 3905 HE2 TYR 251 11.222 14.459 0.748 1.00 0.00 H +ATOM 3906 HH TYR 251 9.549 13.660 -0.516 1.00 0.00 H +ATOM 3907 N GLN 252 13.535 19.229 1.987 1.00 0.00 N +ATOM 3908 CA GLN 252 12.825 19.534 3.218 1.00 0.00 C +ATOM 3909 C GLN 252 12.594 21.116 3.490 1.00 0.00 C +ATOM 3910 O GLN 252 11.719 21.420 4.281 1.00 0.00 O +ATOM 3911 CB GLN 252 13.633 18.955 4.400 1.00 0.00 C +ATOM 3912 CG GLN 252 13.533 17.422 4.698 1.00 0.00 C +ATOM 3913 CD GLN 252 13.597 16.936 6.070 1.00 0.00 C +ATOM 3914 NE2 GLN 252 14.797 16.648 6.533 1.00 0.00 N +ATOM 3915 OE1 GLN 252 12.628 16.901 6.776 1.00 0.00 O +ATOM 3916 H GLN 252 14.532 19.050 1.965 1.00 0.00 H +ATOM 3917 HA GLN 252 11.849 19.052 3.185 1.00 0.00 H +ATOM 3918 HB2 GLN 252 14.664 19.268 4.238 1.00 0.00 H +ATOM 3919 HB3 GLN 252 13.299 19.478 5.296 1.00 0.00 H +ATOM 3920 HG2 GLN 252 12.547 17.153 4.320 1.00 0.00 H +ATOM 3921 HG3 GLN 252 14.176 16.969 3.944 1.00 0.00 H +ATOM 3922 HE21 GLN 252 14.857 16.607 7.544 1.00 0.00 H +ATOM 3923 HE22 GLN 252 15.587 16.752 5.909 1.00 0.00 H +ATOM 3924 N ARG 253 13.387 21.941 2.855 1.00 0.00 N +ATOM 3925 CA ARG 253 13.164 23.377 2.913 1.00 0.00 C +ATOM 3926 C ARG 253 12.209 23.925 1.814 1.00 0.00 C +ATOM 3927 O ARG 253 11.840 25.109 1.770 1.00 0.00 O +ATOM 3928 CB ARG 253 14.550 24.092 2.817 1.00 0.00 C +ATOM 3929 CG ARG 253 15.359 23.776 4.024 1.00 0.00 C +ATOM 3930 CD ARG 253 16.650 24.621 4.037 1.00 0.00 C +ATOM 3931 NE ARG 253 17.452 24.293 5.220 1.00 0.00 N +ATOM 3932 CZ ARG 253 18.703 24.118 5.343 1.00 0.00 C +ATOM 3933 NH1 ARG 253 19.513 24.294 4.315 1.00 0.00 N1+ +ATOM 3934 NH2 ARG 253 19.205 23.744 6.448 1.00 0.00 N +ATOM 3935 H ARG 253 14.120 21.613 2.239 1.00 0.00 H +ATOM 3936 HA ARG 253 12.680 23.675 3.844 1.00 0.00 H +ATOM 3937 HB2 ARG 253 15.084 23.790 1.917 1.00 0.00 H +ATOM 3938 HB3 ARG 253 14.432 25.171 2.718 1.00 0.00 H +ATOM 3939 HG2 ARG 253 14.696 24.127 4.814 1.00 0.00 H +ATOM 3940 HG3 ARG 253 15.670 22.738 4.147 1.00 0.00 H +ATOM 3941 HD2 ARG 253 17.202 24.490 3.107 1.00 0.00 H +ATOM 3942 HD3 ARG 253 16.314 25.657 4.008 1.00 0.00 H +ATOM 3943 HE ARG 253 16.910 23.933 5.993 1.00 0.00 H +ATOM 3944 HH11 ARG 253 19.178 24.672 3.440 1.00 0.00 H +ATOM 3945 HH12 ARG 253 20.486 24.222 4.574 1.00 0.00 H +ATOM 3946 HH21 ARG 253 18.580 23.517 7.209 1.00 0.00 H +ATOM 3947 HH22 ARG 253 20.160 23.421 6.394 1.00 0.00 H +ATOM 3948 N ARG 254 11.745 23.108 0.878 1.00 0.00 N +ATOM 3949 CA ARG 254 10.906 23.532 -0.214 1.00 0.00 C +ATOM 3950 C ARG 254 9.693 22.650 -0.468 1.00 0.00 C +ATOM 3951 O ARG 254 8.851 23.005 -1.298 1.00 0.00 O +ATOM 3952 CB ARG 254 11.799 23.718 -1.440 1.00 0.00 C +ATOM 3953 CG ARG 254 12.885 24.840 -1.329 1.00 0.00 C +ATOM 3954 CD ARG 254 12.242 26.269 -1.388 1.00 0.00 C +ATOM 3955 NE ARG 254 11.553 26.418 -2.652 1.00 0.00 N +ATOM 3956 CZ ARG 254 10.372 26.961 -2.947 1.00 0.00 C +ATOM 3957 NH1 ARG 254 9.629 27.665 -2.099 1.00 0.00 N1+ +ATOM 3958 NH2 ARG 254 9.795 26.818 -4.113 1.00 0.00 N +ATOM 3959 H ARG 254 12.179 22.201 0.757 1.00 0.00 H +ATOM 3960 HA ARG 254 10.479 24.501 0.042 1.00 0.00 H +ATOM 3961 HB2 ARG 254 12.289 22.752 -1.565 1.00 0.00 H +ATOM 3962 HB3 ARG 254 11.193 23.860 -2.335 1.00 0.00 H +ATOM 3963 HG2 ARG 254 13.542 24.684 -0.474 1.00 0.00 H +ATOM 3964 HG3 ARG 254 13.523 24.710 -2.203 1.00 0.00 H +ATOM 3965 HD2 ARG 254 11.530 26.359 -0.568 1.00 0.00 H +ATOM 3966 HD3 ARG 254 13.081 26.946 -1.223 1.00 0.00 H +ATOM 3967 HE ARG 254 11.965 25.881 -3.401 1.00 0.00 H +ATOM 3968 HH11 ARG 254 10.043 27.845 -1.196 1.00 0.00 H +ATOM 3969 HH12 ARG 254 8.987 28.280 -2.578 1.00 0.00 H +ATOM 3970 HH21 ARG 254 10.259 26.147 -4.709 1.00 0.00 H +ATOM 3971 HH22 ARG 254 8.870 27.130 -4.370 1.00 0.00 H +ATOM 3972 N ALA 255 9.640 21.486 0.161 1.00 0.00 N +ATOM 3973 CA ALA 255 8.619 20.458 -0.022 1.00 0.00 C +ATOM 3974 C ALA 255 7.193 21.033 -0.190 1.00 0.00 C +ATOM 3975 O ALA 255 6.483 20.804 -1.131 1.00 0.00 O +ATOM 3976 CB ALA 255 8.677 19.479 1.146 1.00 0.00 C +ATOM 3977 H ALA 255 10.430 21.093 0.658 1.00 0.00 H +ATOM 3978 HA ALA 255 8.829 19.994 -0.986 1.00 0.00 H +ATOM 3979 HB1 ALA 255 8.340 19.921 2.084 1.00 0.00 H +ATOM 3980 HB2 ALA 255 9.643 18.991 1.282 1.00 0.00 H +ATOM 3981 HB3 ALA 255 7.988 18.685 0.860 1.00 0.00 H +ATOM 3982 N SER 256 6.774 21.847 0.834 1.00 0.00 N +ATOM 3983 CA SER 256 5.449 22.519 0.769 1.00 0.00 C +ATOM 3984 C SER 256 5.424 23.639 -0.254 1.00 0.00 C +ATOM 3985 O SER 256 4.589 23.595 -1.136 1.00 0.00 O +ATOM 3986 CB SER 256 5.025 22.953 2.183 1.00 0.00 C +ATOM 3987 OG SER 256 3.848 23.733 2.245 1.00 0.00 O +ATOM 3988 H SER 256 7.354 22.160 1.603 1.00 0.00 H +ATOM 3989 HA SER 256 4.719 21.737 0.561 1.00 0.00 H +ATOM 3990 HB2 SER 256 4.861 21.982 2.650 1.00 0.00 H +ATOM 3991 HB3 SER 256 5.848 23.519 2.618 1.00 0.00 H +ATOM 3992 HG SER 256 3.396 23.626 3.086 1.00 0.00 H +ATOM 3993 N LYS 257 6.258 24.608 -0.061 1.00 0.00 N +ATOM 3994 CA LYS 257 6.303 25.840 -0.886 1.00 0.00 C +ATOM 3995 C LYS 257 6.758 25.673 -2.390 1.00 0.00 C +ATOM 3996 O LYS 257 6.864 26.701 -3.034 1.00 0.00 O +ATOM 3997 CB LYS 257 6.958 26.980 -0.095 1.00 0.00 C +ATOM 3998 CG LYS 257 5.923 27.423 1.001 1.00 0.00 C +ATOM 3999 CD LYS 257 6.344 28.655 1.875 1.00 0.00 C +ATOM 4000 CE LYS 257 5.195 29.242 2.704 1.00 0.00 C +ATOM 4001 NZ LYS 257 4.708 28.291 3.742 1.00 0.00 N1+ +ATOM 4002 H LYS 257 6.766 24.505 0.809 1.00 0.00 H +ATOM 4003 HA LYS 257 5.250 26.121 -0.917 1.00 0.00 H +ATOM 4004 HB2 LYS 257 7.856 26.663 0.436 1.00 0.00 H +ATOM 4005 HB3 LYS 257 7.209 27.732 -0.843 1.00 0.00 H +ATOM 4006 HG2 LYS 257 4.958 27.624 0.535 1.00 0.00 H +ATOM 4007 HG3 LYS 257 5.639 26.661 1.727 1.00 0.00 H +ATOM 4008 HD2 LYS 257 7.059 28.319 2.625 1.00 0.00 H +ATOM 4009 HD3 LYS 257 6.758 29.466 1.276 1.00 0.00 H +ATOM 4010 HE2 LYS 257 5.490 30.225 3.072 1.00 0.00 H +ATOM 4011 HE3 LYS 257 4.388 29.545 2.038 1.00 0.00 H +ATOM 4012 HZ1 LYS 257 4.289 27.431 3.418 1.00 0.00 H +ATOM 4013 HZ2 LYS 257 4.032 28.681 4.383 1.00 0.00 H +ATOM 4014 HZ3 LYS 257 5.465 28.086 4.377 1.00 0.00 H +ATOM 4015 N THR 258 6.932 24.485 -2.905 1.00 0.00 N +ATOM 4016 CA THR 258 7.257 24.163 -4.279 1.00 0.00 C +ATOM 4017 C THR 258 5.985 24.073 -5.092 1.00 0.00 C +ATOM 4018 O THR 258 4.916 23.798 -4.635 1.00 0.00 O +ATOM 4019 CB THR 258 8.089 22.897 -4.445 1.00 0.00 C +ATOM 4020 CG2 THR 258 7.414 21.485 -4.302 1.00 0.00 C +ATOM 4021 OG1 THR 258 8.745 22.842 -5.653 1.00 0.00 O +ATOM 4022 H THR 258 7.005 23.775 -2.186 1.00 0.00 H +ATOM 4023 HA THR 258 7.853 24.990 -4.666 1.00 0.00 H +ATOM 4024 HB THR 258 8.919 22.957 -3.741 1.00 0.00 H +ATOM 4025 HG1 THR 258 9.376 23.566 -5.671 1.00 0.00 H +ATOM 4026 HG21 THR 258 6.810 21.295 -5.190 1.00 0.00 H +ATOM 4027 HG22 THR 258 6.667 21.414 -3.512 1.00 0.00 H +ATOM 4028 HG23 THR 258 8.128 20.686 -4.101 1.00 0.00 H +ATOM 4029 N ASP 259 6.128 24.339 -6.349 1.00 0.00 N +ATOM 4030 CA ASP 259 5.087 24.467 -7.336 1.00 0.00 C +ATOM 4031 C ASP 259 3.929 23.426 -7.256 1.00 0.00 C +ATOM 4032 O ASP 259 4.082 22.251 -7.253 1.00 0.00 O +ATOM 4033 CB ASP 259 5.714 24.424 -8.786 1.00 0.00 C +ATOM 4034 CG ASP 259 4.851 25.036 -9.852 1.00 0.00 C +ATOM 4035 OD1 ASP 259 3.652 25.212 -9.646 1.00 0.00 O +ATOM 4036 OD2 ASP 259 5.344 25.308 -10.994 1.00 0.00 O1- +ATOM 4037 H ASP 259 7.031 24.345 -6.808 1.00 0.00 H +ATOM 4038 HA ASP 259 4.741 25.499 -7.380 1.00 0.00 H +ATOM 4039 HB2 ASP 259 6.694 24.901 -8.788 1.00 0.00 H +ATOM 4040 HB3 ASP 259 5.832 23.407 -9.160 1.00 0.00 H +ATOM 4041 N LYS 260 2.647 23.908 -7.329 1.00 0.00 N +ATOM 4042 CA LYS 260 1.431 22.993 -7.510 1.00 0.00 C +ATOM 4043 C LYS 260 1.424 22.141 -8.741 1.00 0.00 C +ATOM 4044 O LYS 260 0.555 21.240 -8.809 1.00 0.00 O +ATOM 4045 CB LYS 260 0.117 23.642 -7.291 1.00 0.00 C +ATOM 4046 CG LYS 260 -0.366 24.646 -8.433 1.00 0.00 C +ATOM 4047 CD LYS 260 0.601 25.735 -8.642 1.00 0.00 C +ATOM 4048 CE LYS 260 -0.034 27.035 -9.284 1.00 0.00 C +ATOM 4049 NZ LYS 260 1.033 27.981 -9.826 1.00 0.00 N1+ +ATOM 4050 H LYS 260 2.483 24.908 -7.309 1.00 0.00 H +ATOM 4051 HA LYS 260 1.456 22.256 -6.707 1.00 0.00 H +ATOM 4052 HB2 LYS 260 -0.687 22.907 -7.248 1.00 0.00 H +ATOM 4053 HB3 LYS 260 0.189 24.186 -6.349 1.00 0.00 H +ATOM 4054 HG2 LYS 260 -0.480 24.195 -9.419 1.00 0.00 H +ATOM 4055 HG3 LYS 260 -1.317 25.007 -8.042 1.00 0.00 H +ATOM 4056 HD2 LYS 260 1.127 26.104 -7.762 1.00 0.00 H +ATOM 4057 HD3 LYS 260 1.392 25.335 -9.277 1.00 0.00 H +ATOM 4058 HE2 LYS 260 -0.651 26.881 -10.169 1.00 0.00 H +ATOM 4059 HE3 LYS 260 -0.663 27.510 -8.531 1.00 0.00 H +ATOM 4060 HZ1 LYS 260 1.535 27.564 -10.597 1.00 0.00 H +ATOM 4061 HZ2 LYS 260 1.664 28.140 -9.053 1.00 0.00 H +ATOM 4062 HZ3 LYS 260 0.649 28.840 -10.192 1.00 0.00 H +ATOM 4063 N ASP 261 2.393 22.394 -9.647 1.00 0.00 N +ATOM 4064 CA ASP 261 2.523 21.508 -10.866 1.00 0.00 C +ATOM 4065 C ASP 261 3.351 20.202 -10.559 1.00 0.00 C +ATOM 4066 O ASP 261 3.358 19.280 -11.427 1.00 0.00 O +ATOM 4067 CB ASP 261 3.172 22.289 -11.993 1.00 0.00 C +ATOM 4068 CG ASP 261 2.179 23.202 -12.768 1.00 0.00 C +ATOM 4069 OD1 ASP 261 2.622 24.076 -13.548 1.00 0.00 O +ATOM 4070 OD2 ASP 261 1.008 23.353 -12.348 1.00 0.00 O1- +ATOM 4071 H ASP 261 2.917 23.252 -9.521 1.00 0.00 H +ATOM 4072 HA ASP 261 1.590 21.120 -11.276 1.00 0.00 H +ATOM 4073 HB2 ASP 261 3.994 22.923 -11.659 1.00 0.00 H +ATOM 4074 HB3 ASP 261 3.677 21.610 -12.681 1.00 0.00 H +ATOM 4075 N LEU 262 4.066 20.129 -9.421 1.00 0.00 N +ATOM 4076 CA LEU 262 5.045 19.071 -9.175 1.00 0.00 C +ATOM 4077 C LEU 262 4.604 17.956 -8.140 1.00 0.00 C +ATOM 4078 O LEU 262 4.638 18.118 -6.938 1.00 0.00 O +ATOM 4079 CB LEU 262 6.391 19.790 -8.849 1.00 0.00 C +ATOM 4080 CG LEU 262 7.604 18.838 -8.496 1.00 0.00 C +ATOM 4081 CD1 LEU 262 8.026 17.961 -9.719 1.00 0.00 C +ATOM 4082 CD2 LEU 262 8.728 19.761 -8.041 1.00 0.00 C +ATOM 4083 H LEU 262 4.122 20.867 -8.730 1.00 0.00 H +ATOM 4084 HA LEU 262 5.169 18.617 -10.158 1.00 0.00 H +ATOM 4085 HB2 LEU 262 6.784 20.375 -9.681 1.00 0.00 H +ATOM 4086 HB3 LEU 262 6.244 20.504 -8.039 1.00 0.00 H +ATOM 4087 HG LEU 262 7.365 18.140 -7.694 1.00 0.00 H +ATOM 4088 HD11 LEU 262 8.924 17.390 -9.481 1.00 0.00 H +ATOM 4089 HD12 LEU 262 8.171 18.558 -10.619 1.00 0.00 H +ATOM 4090 HD13 LEU 262 7.228 17.275 -10.003 1.00 0.00 H +ATOM 4091 HD21 LEU 262 9.511 19.088 -7.692 1.00 0.00 H +ATOM 4092 HD22 LEU 262 9.070 20.404 -8.853 1.00 0.00 H +ATOM 4093 HD23 LEU 262 8.454 20.448 -7.241 1.00 0.00 H +ATOM 4094 N THR 263 4.292 16.747 -8.664 1.00 0.00 N +ATOM 4095 CA THR 263 4.041 15.574 -7.743 1.00 0.00 C +ATOM 4096 C THR 263 5.277 14.695 -7.702 1.00 0.00 C +ATOM 4097 O THR 263 5.777 14.378 -8.754 1.00 0.00 O +ATOM 4098 CB THR 263 2.829 14.786 -8.278 1.00 0.00 C +ATOM 4099 CG2 THR 263 2.572 13.366 -7.795 1.00 0.00 C +ATOM 4100 OG1 THR 263 1.721 15.670 -8.196 1.00 0.00 O +ATOM 4101 H THR 263 4.281 16.607 -9.667 1.00 0.00 H +ATOM 4102 HA THR 263 3.830 15.853 -6.711 1.00 0.00 H +ATOM 4103 HB THR 263 3.031 14.546 -9.323 1.00 0.00 H +ATOM 4104 HG1 THR 263 1.964 16.435 -8.723 1.00 0.00 H +ATOM 4105 HG21 THR 263 1.628 13.055 -8.242 1.00 0.00 H +ATOM 4106 HG22 THR 263 2.600 13.384 -6.706 1.00 0.00 H +ATOM 4107 HG23 THR 263 3.305 12.770 -8.338 1.00 0.00 H +ATOM 4108 N ILE 264 5.779 14.535 -6.458 1.00 0.00 N +ATOM 4109 CA ILE 264 7.185 14.147 -6.169 1.00 0.00 C +ATOM 4110 C ILE 264 7.411 13.259 -4.907 1.00 0.00 C +ATOM 4111 O ILE 264 6.856 13.581 -3.925 1.00 0.00 O +ATOM 4112 CB ILE 264 8.136 15.418 -6.173 1.00 0.00 C +ATOM 4113 CG1 ILE 264 9.661 15.035 -6.380 1.00 0.00 C +ATOM 4114 CG2 ILE 264 7.995 16.213 -4.900 1.00 0.00 C +ATOM 4115 CD1 ILE 264 10.514 16.257 -6.609 1.00 0.00 C +ATOM 4116 H ILE 264 5.271 15.078 -5.770 1.00 0.00 H +ATOM 4117 HA ILE 264 7.497 13.475 -6.969 1.00 0.00 H +ATOM 4118 HB ILE 264 7.796 15.974 -7.047 1.00 0.00 H +ATOM 4119 HG12 ILE 264 10.014 14.493 -5.503 1.00 0.00 H +ATOM 4120 HG13 ILE 264 9.751 14.409 -7.267 1.00 0.00 H +ATOM 4121 HG21 ILE 264 8.410 15.619 -4.086 1.00 0.00 H +ATOM 4122 HG22 ILE 264 6.936 16.399 -4.724 1.00 0.00 H +ATOM 4123 HG23 ILE 264 8.590 17.100 -5.119 1.00 0.00 H +ATOM 4124 HD11 ILE 264 10.210 16.908 -7.429 1.00 0.00 H +ATOM 4125 HD12 ILE 264 11.509 15.936 -6.918 1.00 0.00 H +ATOM 4126 HD13 ILE 264 10.635 16.853 -5.704 1.00 0.00 H +ATOM 4127 N PHE 265 8.165 12.147 -5.070 1.00 0.00 N +ATOM 4128 CA PHE 265 8.408 11.100 -4.088 1.00 0.00 C +ATOM 4129 C PHE 265 9.917 10.966 -3.944 1.00 0.00 C +ATOM 4130 O PHE 265 10.577 10.818 -4.948 1.00 0.00 O +ATOM 4131 CB PHE 265 7.802 9.736 -4.568 1.00 0.00 C +ATOM 4132 CG PHE 265 6.269 9.759 -4.451 1.00 0.00 C +ATOM 4133 CD1 PHE 265 5.499 10.534 -5.384 1.00 0.00 C +ATOM 4134 CD2 PHE 265 5.575 9.020 -3.444 1.00 0.00 C +ATOM 4135 CE1 PHE 265 4.104 10.535 -5.243 1.00 0.00 C +ATOM 4136 CE2 PHE 265 4.134 9.029 -3.345 1.00 0.00 C +ATOM 4137 CZ PHE 265 3.483 9.753 -4.291 1.00 0.00 C +ATOM 4138 H PHE 265 8.405 11.916 -6.027 1.00 0.00 H +ATOM 4139 HA PHE 265 7.969 11.387 -3.132 1.00 0.00 H +ATOM 4140 HB2 PHE 265 7.881 9.638 -5.651 1.00 0.00 H +ATOM 4141 HB3 PHE 265 8.231 8.851 -4.098 1.00 0.00 H +ATOM 4142 HD1 PHE 265 6.042 11.035 -6.171 1.00 0.00 H +ATOM 4143 HD2 PHE 265 6.122 8.356 -2.791 1.00 0.00 H +ATOM 4144 HE1 PHE 265 3.467 11.067 -5.933 1.00 0.00 H +ATOM 4145 HE2 PHE 265 3.657 8.470 -2.554 1.00 0.00 H +ATOM 4146 HZ PHE 265 2.407 9.700 -4.205 1.00 0.00 H +ATOM 4147 N VAL 266 10.364 10.999 -2.669 1.00 0.00 N +ATOM 4148 CA VAL 266 11.779 10.663 -2.255 1.00 0.00 C +ATOM 4149 C VAL 266 11.782 9.560 -1.241 1.00 0.00 C +ATOM 4150 O VAL 266 11.075 9.635 -0.236 1.00 0.00 O +ATOM 4151 CB VAL 266 12.502 11.918 -1.846 1.00 0.00 C +ATOM 4152 CG1 VAL 266 14.007 11.611 -1.648 1.00 0.00 C +ATOM 4153 CG2 VAL 266 12.386 13.134 -2.777 1.00 0.00 C +ATOM 4154 H VAL 266 9.730 11.071 -1.882 1.00 0.00 H +ATOM 4155 HA VAL 266 12.103 10.266 -3.217 1.00 0.00 H +ATOM 4156 HB VAL 266 12.160 12.202 -0.851 1.00 0.00 H +ATOM 4157 HG11 VAL 266 14.239 10.954 -0.810 1.00 0.00 H +ATOM 4158 HG12 VAL 266 14.465 11.245 -2.567 1.00 0.00 H +ATOM 4159 HG13 VAL 266 14.554 12.499 -1.330 1.00 0.00 H +ATOM 4160 HG21 VAL 266 12.906 13.017 -3.727 1.00 0.00 H +ATOM 4161 HG22 VAL 266 12.836 13.980 -2.256 1.00 0.00 H +ATOM 4162 HG23 VAL 266 11.318 13.329 -2.870 1.00 0.00 H +ATOM 4163 N GLY 267 12.523 8.503 -1.496 1.00 0.00 N +ATOM 4164 CA GLY 267 12.654 7.427 -0.441 1.00 0.00 C +ATOM 4165 C GLY 267 14.070 6.951 -0.361 1.00 0.00 C +ATOM 4166 O GLY 267 14.989 7.342 -1.081 1.00 0.00 O +ATOM 4167 H GLY 267 13.152 8.502 -2.289 1.00 0.00 H +ATOM 4168 HA2 GLY 267 12.534 7.894 0.536 1.00 0.00 H +ATOM 4169 HA3 GLY 267 11.919 6.643 -0.622 1.00 0.00 H +ATOM 4170 N PHE 268 14.268 5.949 0.521 1.00 0.00 N +ATOM 4171 CA PHE 268 15.606 5.425 0.729 1.00 0.00 C +ATOM 4172 C PHE 268 15.679 3.892 0.821 1.00 0.00 C +ATOM 4173 O PHE 268 14.754 3.200 1.206 1.00 0.00 O +ATOM 4174 CB PHE 268 16.273 5.996 2.002 1.00 0.00 C +ATOM 4175 CG PHE 268 16.246 7.464 2.103 1.00 0.00 C +ATOM 4176 CD1 PHE 268 15.077 8.102 2.531 1.00 0.00 C +ATOM 4177 CD2 PHE 268 17.420 8.216 1.811 1.00 0.00 C +ATOM 4178 CE1 PHE 268 15.016 9.490 2.668 1.00 0.00 C +ATOM 4179 CE2 PHE 268 17.335 9.667 1.949 1.00 0.00 C +ATOM 4180 CZ PHE 268 16.162 10.300 2.346 1.00 0.00 C +ATOM 4181 H PHE 268 13.436 5.744 1.060 1.00 0.00 H +ATOM 4182 HA PHE 268 16.222 5.661 -0.138 1.00 0.00 H +ATOM 4183 HB2 PHE 268 15.735 5.491 2.805 1.00 0.00 H +ATOM 4184 HB3 PHE 268 17.264 5.577 2.173 1.00 0.00 H +ATOM 4185 HD1 PHE 268 14.165 7.617 2.848 1.00 0.00 H +ATOM 4186 HD2 PHE 268 18.381 7.745 1.662 1.00 0.00 H +ATOM 4187 HE1 PHE 268 14.105 9.959 3.009 1.00 0.00 H +ATOM 4188 HE2 PHE 268 18.189 10.306 1.784 1.00 0.00 H +ATOM 4189 HZ PHE 268 16.114 11.375 2.436 1.00 0.00 H +ATOM 4190 N ARG 269 16.834 3.278 0.406 1.00 0.00 N +ATOM 4191 CA ARG 269 17.013 1.796 0.358 1.00 0.00 C +ATOM 4192 C ARG 269 18.506 1.453 0.506 1.00 0.00 C +ATOM 4193 O ARG 269 19.336 2.299 0.224 1.00 0.00 O +ATOM 4194 CB ARG 269 16.547 1.296 -0.976 1.00 0.00 C +ATOM 4195 CG ARG 269 15.933 -0.154 -0.969 1.00 0.00 C +ATOM 4196 CD ARG 269 14.882 -0.250 -2.073 1.00 0.00 C +ATOM 4197 NE ARG 269 14.395 -1.646 -2.216 1.00 0.00 N +ATOM 4198 CZ ARG 269 13.542 -2.097 -3.063 1.00 0.00 C +ATOM 4199 NH1 ARG 269 13.063 -1.431 -4.052 1.00 0.00 N1+ +ATOM 4200 NH2 ARG 269 13.300 -3.346 -3.006 1.00 0.00 N +ATOM 4201 H ARG 269 17.569 3.872 0.041 1.00 0.00 H +ATOM 4202 HA ARG 269 16.449 1.417 1.209 1.00 0.00 H +ATOM 4203 HB2 ARG 269 15.682 1.904 -1.240 1.00 0.00 H +ATOM 4204 HB3 ARG 269 17.257 1.496 -1.779 1.00 0.00 H +ATOM 4205 HG2 ARG 269 16.762 -0.849 -1.102 1.00 0.00 H +ATOM 4206 HG3 ARG 269 15.437 -0.288 -0.008 1.00 0.00 H +ATOM 4207 HD2 ARG 269 14.040 0.399 -1.829 1.00 0.00 H +ATOM 4208 HD3 ARG 269 15.264 -0.046 -3.073 1.00 0.00 H +ATOM 4209 HE ARG 269 14.898 -2.353 -1.699 1.00 0.00 H +ATOM 4210 HH11 ARG 269 13.147 -0.429 -4.139 1.00 0.00 H +ATOM 4211 HH12 ARG 269 12.401 -1.812 -4.713 1.00 0.00 H +ATOM 4212 HH21 ARG 269 13.861 -3.791 -2.294 1.00 0.00 H +ATOM 4213 HH22 ARG 269 12.538 -3.709 -3.562 1.00 0.00 H +ATOM 4214 N THR 270 18.888 0.243 0.807 1.00 0.00 N +ATOM 4215 CA THR 270 20.327 -0.219 0.852 1.00 0.00 C +ATOM 4216 C THR 270 20.816 -1.089 -0.339 1.00 0.00 C +ATOM 4217 O THR 270 19.989 -1.726 -1.023 1.00 0.00 O +ATOM 4218 CB THR 270 20.662 -0.842 2.142 1.00 0.00 C +ATOM 4219 CG2 THR 270 20.517 -0.054 3.432 1.00 0.00 C +ATOM 4220 OG1 THR 270 19.853 -1.962 2.204 1.00 0.00 O +ATOM 4221 H THR 270 18.122 -0.318 1.161 1.00 0.00 H +ATOM 4222 HA THR 270 20.996 0.640 0.806 1.00 0.00 H +ATOM 4223 HB THR 270 21.678 -1.233 2.197 1.00 0.00 H +ATOM 4224 HG1 THR 270 20.047 -2.412 3.029 1.00 0.00 H +ATOM 4225 HG21 THR 270 20.453 -0.706 4.303 1.00 0.00 H +ATOM 4226 HG22 THR 270 19.622 0.555 3.305 1.00 0.00 H +ATOM 4227 HG23 THR 270 21.424 0.541 3.542 1.00 0.00 H +ATOM 4228 N THR 271 22.111 -1.046 -0.660 1.00 0.00 N +ATOM 4229 CA THR 271 22.836 -1.713 -1.744 1.00 0.00 C +ATOM 4230 C THR 271 24.222 -2.015 -1.405 1.00 0.00 C +ATOM 4231 O THR 271 24.712 -1.750 -0.312 1.00 0.00 O +ATOM 4232 CB THR 271 22.654 -0.765 -3.012 1.00 0.00 C +ATOM 4233 CG2 THR 271 23.375 0.557 -2.976 1.00 0.00 C +ATOM 4234 OG1 THR 271 22.969 -1.537 -4.171 1.00 0.00 O +ATOM 4235 H THR 271 22.740 -0.440 -0.147 1.00 0.00 H +ATOM 4236 HA THR 271 22.372 -2.684 -1.920 1.00 0.00 H +ATOM 4237 HB THR 271 21.599 -0.541 -3.170 1.00 0.00 H +ATOM 4238 HG1 THR 271 22.487 -1.079 -4.864 1.00 0.00 H +ATOM 4239 HG21 THR 271 24.399 0.413 -2.630 1.00 0.00 H +ATOM 4240 HG22 THR 271 22.890 1.209 -2.248 1.00 0.00 H +ATOM 4241 HG23 THR 271 23.285 0.955 -3.987 1.00 0.00 H +ATOM 4242 N SER 272 25.003 -2.609 -2.327 1.00 0.00 N +ATOM 4243 CA SER 272 26.411 -2.956 -2.073 1.00 0.00 C +ATOM 4244 C SER 272 27.224 -1.607 -2.065 1.00 0.00 C +ATOM 4245 O SER 272 26.916 -0.697 -2.821 1.00 0.00 O +ATOM 4246 CB SER 272 26.898 -4.063 -3.070 1.00 0.00 C +ATOM 4247 OG SER 272 28.338 -4.204 -2.920 1.00 0.00 O +ATOM 4248 H SER 272 24.674 -2.523 -3.281 1.00 0.00 H +ATOM 4249 HA SER 272 26.452 -3.427 -1.091 1.00 0.00 H +ATOM 4250 HB2 SER 272 26.322 -4.987 -3.006 1.00 0.00 H +ATOM 4251 HB3 SER 272 26.901 -3.556 -4.034 1.00 0.00 H +ATOM 4252 HG SER 272 28.633 -4.490 -2.053 1.00 0.00 H +ATOM 4253 N SER 273 28.338 -1.589 -1.339 1.00 0.00 N +ATOM 4254 CA SER 273 29.290 -0.489 -1.147 1.00 0.00 C +ATOM 4255 C SER 273 30.426 -0.681 -2.102 1.00 0.00 C +ATOM 4256 O SER 273 30.584 -1.685 -2.740 1.00 0.00 O +ATOM 4257 CB SER 273 29.875 -0.570 0.301 1.00 0.00 C +ATOM 4258 OG SER 273 30.559 -1.755 0.671 1.00 0.00 O +ATOM 4259 H SER 273 28.532 -2.520 -0.991 1.00 0.00 H +ATOM 4260 HA SER 273 28.780 0.466 -1.275 1.00 0.00 H +ATOM 4261 HB2 SER 273 30.650 0.145 0.576 1.00 0.00 H +ATOM 4262 HB3 SER 273 29.098 -0.430 1.052 1.00 0.00 H +ATOM 4263 HG SER 273 29.984 -2.520 0.599 1.00 0.00 H +ATOM 4264 N THR 274 31.180 0.390 -2.386 1.00 0.00 N +ATOM 4265 CA THR 274 32.231 0.510 -3.426 1.00 0.00 C +ATOM 4266 C THR 274 33.535 1.048 -2.793 1.00 0.00 C +ATOM 4267 O THR 274 34.154 1.952 -3.273 1.00 0.00 O +ATOM 4268 CB THR 274 31.711 1.334 -4.569 1.00 0.00 C +ATOM 4269 CG2 THR 274 30.542 0.834 -5.407 1.00 0.00 C +ATOM 4270 OG1 THR 274 31.372 2.652 -4.116 1.00 0.00 O +ATOM 4271 H THR 274 30.921 1.263 -1.942 1.00 0.00 H +ATOM 4272 HA THR 274 32.466 -0.463 -3.858 1.00 0.00 H +ATOM 4273 HB THR 274 32.527 1.371 -5.290 1.00 0.00 H +ATOM 4274 HG1 THR 274 32.213 3.013 -3.826 1.00 0.00 H +ATOM 4275 HG21 THR 274 30.319 1.526 -6.220 1.00 0.00 H +ATOM 4276 HG22 THR 274 29.650 1.027 -4.811 1.00 0.00 H +ATOM 4277 HG23 THR 274 30.663 -0.184 -5.777 1.00 0.00 H +ATOM 4278 N ASP 275 33.967 0.521 -1.676 1.00 0.00 N +ATOM 4279 CA ASP 275 35.188 0.854 -0.971 1.00 0.00 C +ATOM 4280 C ASP 275 36.353 0.349 -1.884 1.00 0.00 C +ATOM 4281 O ASP 275 36.380 -0.731 -2.501 1.00 0.00 O +ATOM 4282 CB ASP 275 35.388 0.301 0.406 1.00 0.00 C +ATOM 4283 CG ASP 275 34.509 1.047 1.374 1.00 0.00 C +ATOM 4284 OD1 ASP 275 33.898 2.083 1.089 1.00 0.00 O +ATOM 4285 OD2 ASP 275 34.227 0.419 2.451 1.00 0.00 O1- +ATOM 4286 H ASP 275 33.595 -0.382 -1.409 1.00 0.00 H +ATOM 4287 HA ASP 275 35.372 1.926 -0.887 1.00 0.00 H +ATOM 4288 HB2 ASP 275 34.972 -0.704 0.326 1.00 0.00 H +ATOM 4289 HB3 ASP 275 36.444 0.388 0.663 1.00 0.00 H +ATOM 4290 N GLU 276 37.426 1.149 -1.943 1.00 0.00 N +ATOM 4291 CA GLU 276 38.820 0.837 -2.388 1.00 0.00 C +ATOM 4292 C GLU 276 39.408 -0.397 -1.728 1.00 0.00 C +ATOM 4293 O GLU 276 40.346 -0.967 -2.270 1.00 0.00 O +ATOM 4294 CB GLU 276 39.726 2.079 -2.331 1.00 0.00 C +ATOM 4295 CG GLU 276 40.108 2.576 -0.874 1.00 0.00 C +ATOM 4296 CD GLU 276 38.917 3.298 -0.158 1.00 0.00 C +ATOM 4297 OE1 GLU 276 37.844 3.683 -0.787 1.00 0.00 O +ATOM 4298 OE2 GLU 276 39.244 3.681 0.984 1.00 0.00 O1- +ATOM 4299 H GLU 276 37.363 2.004 -1.404 1.00 0.00 H +ATOM 4300 HA GLU 276 38.667 0.475 -3.405 1.00 0.00 H +ATOM 4301 HB2 GLU 276 40.677 1.830 -2.802 1.00 0.00 H +ATOM 4302 HB3 GLU 276 39.297 2.874 -2.939 1.00 0.00 H +ATOM 4303 HG2 GLU 276 40.376 1.723 -0.251 1.00 0.00 H +ATOM 4304 HG3 GLU 276 40.990 3.217 -0.878 1.00 0.00 H +ATOM 4305 N GLU 277 38.921 -0.779 -0.566 1.00 0.00 N +ATOM 4306 CA GLU 277 39.432 -1.841 0.280 1.00 0.00 C +ATOM 4307 C GLU 277 38.785 -3.164 -0.018 1.00 0.00 C +ATOM 4308 O GLU 277 39.175 -4.190 0.547 1.00 0.00 O +ATOM 4309 CB GLU 277 39.223 -1.413 1.773 1.00 0.00 C +ATOM 4310 CG GLU 277 40.400 -2.014 2.612 1.00 0.00 C +ATOM 4311 CD GLU 277 41.723 -1.301 2.556 1.00 0.00 C +ATOM 4312 OE1 GLU 277 42.362 -1.257 1.497 1.00 0.00 O +ATOM 4313 OE2 GLU 277 42.153 -0.906 3.661 1.00 0.00 O1- +ATOM 4314 H GLU 277 38.006 -0.394 -0.364 1.00 0.00 H +ATOM 4315 HA GLU 277 40.463 -1.932 -0.059 1.00 0.00 H +ATOM 4316 HB2 GLU 277 39.207 -0.325 1.832 1.00 0.00 H +ATOM 4317 HB3 GLU 277 38.249 -1.748 2.130 1.00 0.00 H +ATOM 4318 HG2 GLU 277 39.927 -2.032 3.593 1.00 0.00 H +ATOM 4319 HG3 GLU 277 40.556 -3.060 2.347 1.00 0.00 H +ATOM 4320 N GLY 278 37.664 -3.222 -0.775 1.00 0.00 N +ATOM 4321 CA GLY 278 36.991 -4.432 -1.238 1.00 0.00 C +ATOM 4322 C GLY 278 36.051 -5.117 -0.345 1.00 0.00 C +ATOM 4323 O GLY 278 35.296 -5.889 -0.899 1.00 0.00 O +ATOM 4324 H GLY 278 37.380 -2.326 -1.152 1.00 0.00 H +ATOM 4325 HA2 GLY 278 36.307 -4.056 -1.998 1.00 0.00 H +ATOM 4326 HA3 GLY 278 37.701 -5.100 -1.724 1.00 0.00 H +ATOM 4327 N ASN 279 36.214 -4.802 0.971 1.00 0.00 N +ATOM 4328 CA ASN 279 35.361 -5.403 1.968 1.00 0.00 C +ATOM 4329 C ASN 279 33.912 -4.905 1.909 1.00 0.00 C +ATOM 4330 O ASN 279 33.699 -3.740 1.767 1.00 0.00 O +ATOM 4331 CB ASN 279 36.025 -5.296 3.332 1.00 0.00 C +ATOM 4332 CG ASN 279 37.352 -6.058 3.338 1.00 0.00 C +ATOM 4333 ND2 ASN 279 37.433 -7.263 2.817 1.00 0.00 N +ATOM 4334 OD1 ASN 279 38.396 -5.453 3.558 1.00 0.00 O +ATOM 4335 H ASN 279 37.113 -4.402 1.212 1.00 0.00 H +ATOM 4336 HA ASN 279 35.392 -6.457 1.693 1.00 0.00 H +ATOM 4337 HB2 ASN 279 36.164 -4.221 3.453 1.00 0.00 H +ATOM 4338 HB3 ASN 279 35.356 -5.826 4.010 1.00 0.00 H +ATOM 4339 HD21 ASN 279 36.565 -7.753 2.634 1.00 0.00 H +ATOM 4340 HD22 ASN 279 38.321 -7.749 2.855 1.00 0.00 H +ATOM 4341 N GLU 280 32.860 -5.757 2.069 1.00 0.00 N +ATOM 4342 CA GLU 280 31.471 -5.342 2.181 1.00 0.00 C +ATOM 4343 C GLU 280 31.075 -4.907 3.569 1.00 0.00 C +ATOM 4344 O GLU 280 31.464 -5.453 4.607 1.00 0.00 O +ATOM 4345 CB GLU 280 30.539 -6.409 1.555 1.00 0.00 C +ATOM 4346 CG GLU 280 29.126 -6.019 1.212 1.00 0.00 C +ATOM 4347 CD GLU 280 29.149 -4.779 0.326 1.00 0.00 C +ATOM 4348 OE1 GLU 280 29.539 -4.833 -0.846 1.00 0.00 O +ATOM 4349 OE2 GLU 280 28.816 -3.690 0.856 1.00 0.00 O1- +ATOM 4350 H GLU 280 33.136 -6.695 2.333 1.00 0.00 H +ATOM 4351 HA GLU 280 31.245 -4.495 1.532 1.00 0.00 H +ATOM 4352 HB2 GLU 280 30.951 -6.742 0.602 1.00 0.00 H +ATOM 4353 HB3 GLU 280 30.617 -7.249 2.245 1.00 0.00 H +ATOM 4354 HG2 GLU 280 28.682 -6.847 0.660 1.00 0.00 H +ATOM 4355 HG3 GLU 280 28.602 -5.887 2.158 1.00 0.00 H +ATOM 4356 N ARG 281 30.266 -3.855 3.526 1.00 0.00 N +ATOM 4357 CA ARG 281 29.683 -3.159 4.734 1.00 0.00 C +ATOM 4358 C ARG 281 28.295 -2.547 4.626 1.00 0.00 C +ATOM 4359 O ARG 281 27.831 -2.068 5.660 1.00 0.00 O +ATOM 4360 CB ARG 281 30.717 -2.091 5.167 1.00 0.00 C +ATOM 4361 CG ARG 281 30.753 -0.914 4.193 1.00 0.00 C +ATOM 4362 CD ARG 281 31.435 0.348 4.696 1.00 0.00 C +ATOM 4363 NE ARG 281 31.832 1.163 3.535 1.00 0.00 N +ATOM 4364 CZ ARG 281 31.036 1.921 2.844 1.00 0.00 C +ATOM 4365 NH1 ARG 281 29.907 2.368 3.281 1.00 0.00 N1+ +ATOM 4366 NH2 ARG 281 31.411 2.437 1.679 1.00 0.00 N +ATOM 4367 H ARG 281 30.052 -3.555 2.582 1.00 0.00 H +ATOM 4368 HA ARG 281 29.649 -3.887 5.544 1.00 0.00 H +ATOM 4369 HB2 ARG 281 30.309 -1.785 6.130 1.00 0.00 H +ATOM 4370 HB3 ARG 281 31.692 -2.433 5.514 1.00 0.00 H +ATOM 4371 HG2 ARG 281 31.381 -1.259 3.372 1.00 0.00 H +ATOM 4372 HG3 ARG 281 29.790 -0.598 3.792 1.00 0.00 H +ATOM 4373 HD2 ARG 281 30.888 0.927 5.440 1.00 0.00 H +ATOM 4374 HD3 ARG 281 32.320 0.012 5.235 1.00 0.00 H +ATOM 4375 HE ARG 281 32.676 0.859 3.070 1.00 0.00 H +ATOM 4376 HH11 ARG 281 29.674 2.111 4.229 1.00 0.00 H +ATOM 4377 HH12 ARG 281 29.337 2.834 2.589 1.00 0.00 H +ATOM 4378 HH21 ARG 281 32.318 2.143 1.345 1.00 0.00 H +ATOM 4379 HH22 ARG 281 30.776 3.137 1.322 1.00 0.00 H +ATOM 4380 N ILE 282 27.759 -2.471 3.397 1.00 0.00 N +ATOM 4381 CA ILE 282 26.374 -1.955 3.114 1.00 0.00 C +ATOM 4382 C ILE 282 26.279 -0.437 3.202 1.00 0.00 C +ATOM 4383 O ILE 282 26.811 0.272 4.063 1.00 0.00 O +ATOM 4384 CB ILE 282 25.274 -2.762 3.887 1.00 0.00 C +ATOM 4385 CG1 ILE 282 25.378 -4.251 3.574 1.00 0.00 C +ATOM 4386 CG2 ILE 282 23.786 -2.207 3.668 1.00 0.00 C +ATOM 4387 CD1 ILE 282 25.316 -4.873 2.120 1.00 0.00 C +ATOM 4388 H ILE 282 28.090 -3.232 2.817 1.00 0.00 H +ATOM 4389 HA ILE 282 26.193 -2.175 2.062 1.00 0.00 H +ATOM 4390 HB ILE 282 25.384 -2.764 4.971 1.00 0.00 H +ATOM 4391 HG12 ILE 282 26.303 -4.660 3.980 1.00 0.00 H +ATOM 4392 HG13 ILE 282 24.611 -4.742 4.171 1.00 0.00 H +ATOM 4393 HG21 ILE 282 23.172 -2.677 4.437 1.00 0.00 H +ATOM 4394 HG22 ILE 282 23.433 -2.462 2.669 1.00 0.00 H +ATOM 4395 HG23 ILE 282 23.747 -1.122 3.762 1.00 0.00 H +ATOM 4396 HD11 ILE 282 24.388 -4.716 1.571 1.00 0.00 H +ATOM 4397 HD12 ILE 282 25.565 -5.934 2.117 1.00 0.00 H +ATOM 4398 HD13 ILE 282 26.077 -4.397 1.502 1.00 0.00 H +ATOM 4399 N SER 283 25.562 0.107 2.203 1.00 0.00 N +ATOM 4400 CA SER 283 25.535 1.492 1.784 1.00 0.00 C +ATOM 4401 C SER 283 24.124 1.877 1.315 1.00 0.00 C +ATOM 4402 O SER 283 23.450 1.071 0.727 1.00 0.00 O +ATOM 4403 CB SER 283 26.491 1.549 0.554 1.00 0.00 C +ATOM 4404 OG SER 283 26.457 2.892 0.010 1.00 0.00 O +ATOM 4405 H SER 283 25.077 -0.528 1.580 1.00 0.00 H +ATOM 4406 HA SER 283 25.830 2.282 2.474 1.00 0.00 H +ATOM 4407 HB2 SER 283 27.489 1.198 0.820 1.00 0.00 H +ATOM 4408 HB3 SER 283 26.058 0.781 -0.087 1.00 0.00 H +ATOM 4409 HG SER 283 27.254 3.258 0.402 1.00 0.00 H +ATOM 4410 N ILE 284 23.692 3.077 1.708 1.00 0.00 N +ATOM 4411 CA ILE 284 22.285 3.490 1.427 1.00 0.00 C +ATOM 4412 C ILE 284 22.244 4.126 -0.004 1.00 0.00 C +ATOM 4413 O ILE 284 23.071 4.883 -0.520 1.00 0.00 O +ATOM 4414 CB ILE 284 21.847 4.603 2.471 1.00 0.00 C +ATOM 4415 CG1 ILE 284 21.780 4.103 3.949 1.00 0.00 C +ATOM 4416 CG2 ILE 284 20.462 5.228 2.150 1.00 0.00 C +ATOM 4417 CD1 ILE 284 22.256 5.126 5.073 1.00 0.00 C +ATOM 4418 H ILE 284 24.365 3.648 2.204 1.00 0.00 H +ATOM 4419 HA ILE 284 21.569 2.669 1.409 1.00 0.00 H +ATOM 4420 HB ILE 284 22.635 5.351 2.379 1.00 0.00 H +ATOM 4421 HG12 ILE 284 20.800 3.706 4.211 1.00 0.00 H +ATOM 4422 HG13 ILE 284 22.390 3.202 4.024 1.00 0.00 H +ATOM 4423 HG21 ILE 284 20.459 5.708 1.171 1.00 0.00 H +ATOM 4424 HG22 ILE 284 20.159 5.963 2.896 1.00 0.00 H +ATOM 4425 HG23 ILE 284 19.665 4.485 2.171 1.00 0.00 H +ATOM 4426 HD11 ILE 284 21.768 6.099 5.018 1.00 0.00 H +ATOM 4427 HD12 ILE 284 23.326 5.335 5.035 1.00 0.00 H +ATOM 4428 HD13 ILE 284 21.925 4.738 6.036 1.00 0.00 H +ATOM 4429 N LEU 285 21.203 3.898 -0.738 1.00 0.00 N +ATOM 4430 CA LEU 285 20.811 4.628 -1.916 1.00 0.00 C +ATOM 4431 C LEU 285 19.640 5.550 -1.551 1.00 0.00 C +ATOM 4432 O LEU 285 18.741 5.246 -0.744 1.00 0.00 O +ATOM 4433 CB LEU 285 20.534 3.681 -3.039 1.00 0.00 C +ATOM 4434 CG LEU 285 20.661 4.229 -4.509 1.00 0.00 C +ATOM 4435 CD1 LEU 285 22.141 4.298 -4.885 1.00 0.00 C +ATOM 4436 CD2 LEU 285 19.873 3.315 -5.444 1.00 0.00 C +ATOM 4437 H LEU 285 20.468 3.330 -0.335 1.00 0.00 H +ATOM 4438 HA LEU 285 21.531 5.409 -2.160 1.00 0.00 H +ATOM 4439 HB2 LEU 285 21.192 2.816 -2.971 1.00 0.00 H +ATOM 4440 HB3 LEU 285 19.527 3.328 -2.813 1.00 0.00 H +ATOM 4441 HG LEU 285 20.381 5.282 -4.503 1.00 0.00 H +ATOM 4442 HD11 LEU 285 22.488 3.275 -5.032 1.00 0.00 H +ATOM 4443 HD12 LEU 285 22.790 4.882 -4.233 1.00 0.00 H +ATOM 4444 HD13 LEU 285 22.238 4.747 -5.873 1.00 0.00 H +ATOM 4445 HD21 LEU 285 18.784 3.321 -5.392 1.00 0.00 H +ATOM 4446 HD22 LEU 285 20.230 3.326 -6.474 1.00 0.00 H +ATOM 4447 HD23 LEU 285 20.045 2.274 -5.172 1.00 0.00 H +ATOM 4448 N THR 286 19.564 6.706 -2.170 1.00 0.00 N +ATOM 4449 CA THR 286 18.358 7.579 -2.232 1.00 0.00 C +ATOM 4450 C THR 286 17.663 7.460 -3.576 1.00 0.00 C +ATOM 4451 O THR 286 18.336 7.466 -4.556 1.00 0.00 O +ATOM 4452 CB THR 286 18.703 9.087 -1.919 1.00 0.00 C +ATOM 4453 CG2 THR 286 17.414 9.884 -1.931 1.00 0.00 C +ATOM 4454 OG1 THR 286 19.399 9.237 -0.690 1.00 0.00 O +ATOM 4455 H THR 286 20.398 6.891 -2.715 1.00 0.00 H +ATOM 4456 HA THR 286 17.612 7.415 -1.454 1.00 0.00 H +ATOM 4457 HB THR 286 19.360 9.439 -2.714 1.00 0.00 H +ATOM 4458 HG1 THR 286 18.781 9.078 0.027 1.00 0.00 H +ATOM 4459 HG21 THR 286 16.974 9.936 -2.927 1.00 0.00 H +ATOM 4460 HG22 THR 286 17.552 10.902 -1.568 1.00 0.00 H +ATOM 4461 HG23 THR 286 16.714 9.419 -1.236 1.00 0.00 H +ATOM 4462 N ILE 287 16.320 7.456 -3.565 1.00 0.00 N +ATOM 4463 CA ILE 287 15.587 7.158 -4.709 1.00 0.00 C +ATOM 4464 C ILE 287 14.590 8.283 -5.043 1.00 0.00 C +ATOM 4465 O ILE 287 13.868 8.612 -4.118 1.00 0.00 O +ATOM 4466 CB ILE 287 14.899 5.738 -4.541 1.00 0.00 C +ATOM 4467 CG1 ILE 287 15.973 4.655 -4.671 1.00 0.00 C +ATOM 4468 CG2 ILE 287 13.746 5.552 -5.578 1.00 0.00 C +ATOM 4469 CD1 ILE 287 16.072 3.742 -3.433 1.00 0.00 C +ATOM 4470 H ILE 287 15.871 7.571 -2.665 1.00 0.00 H +ATOM 4471 HA ILE 287 16.248 7.110 -5.575 1.00 0.00 H +ATOM 4472 HB ILE 287 14.429 5.803 -3.560 1.00 0.00 H +ATOM 4473 HG12 ILE 287 15.906 4.081 -5.596 1.00 0.00 H +ATOM 4474 HG13 ILE 287 16.955 5.108 -4.805 1.00 0.00 H +ATOM 4475 HG21 ILE 287 14.133 5.565 -6.597 1.00 0.00 H +ATOM 4476 HG22 ILE 287 12.971 6.313 -5.487 1.00 0.00 H +ATOM 4477 HG23 ILE 287 13.330 4.579 -5.317 1.00 0.00 H +ATOM 4478 HD11 ILE 287 15.098 3.256 -3.367 1.00 0.00 H +ATOM 4479 HD12 ILE 287 16.260 4.325 -2.531 1.00 0.00 H +ATOM 4480 HD13 ILE 287 16.761 2.904 -3.534 1.00 0.00 H +ATOM 4481 N VAL 288 14.423 8.714 -6.269 1.00 0.00 N +ATOM 4482 CA VAL 288 13.494 9.813 -6.654 1.00 0.00 C +ATOM 4483 C VAL 288 12.459 9.284 -7.675 1.00 0.00 C +ATOM 4484 O VAL 288 12.872 8.640 -8.581 1.00 0.00 O +ATOM 4485 CB VAL 288 14.137 11.106 -7.180 1.00 0.00 C +ATOM 4486 CG1 VAL 288 13.181 12.327 -7.475 1.00 0.00 C +ATOM 4487 CG2 VAL 288 15.126 11.627 -6.118 1.00 0.00 C +ATOM 4488 H VAL 288 14.912 8.278 -7.042 1.00 0.00 H +ATOM 4489 HA VAL 288 12.957 10.107 -5.752 1.00 0.00 H +ATOM 4490 HB VAL 288 14.466 10.978 -8.211 1.00 0.00 H +ATOM 4491 HG11 VAL 288 12.274 11.967 -7.959 1.00 0.00 H +ATOM 4492 HG12 VAL 288 12.841 12.791 -6.549 1.00 0.00 H +ATOM 4493 HG13 VAL 288 13.709 13.116 -8.010 1.00 0.00 H +ATOM 4494 HG21 VAL 288 15.682 12.537 -6.343 1.00 0.00 H +ATOM 4495 HG22 VAL 288 15.845 10.852 -5.853 1.00 0.00 H +ATOM 4496 HG23 VAL 288 14.656 11.935 -5.183 1.00 0.00 H +ATOM 4497 N SER 289 11.156 9.637 -7.602 1.00 0.00 N +ATOM 4498 CA SER 289 10.191 9.382 -8.732 1.00 0.00 C +ATOM 4499 C SER 289 9.142 10.483 -8.787 1.00 0.00 C +ATOM 4500 O SER 289 8.759 10.967 -7.740 1.00 0.00 O +ATOM 4501 CB SER 289 9.695 7.947 -8.667 1.00 0.00 C +ATOM 4502 OG SER 289 9.017 7.650 -7.515 1.00 0.00 O +ATOM 4503 H SER 289 10.763 9.990 -6.738 1.00 0.00 H +ATOM 4504 HA SER 289 10.720 9.581 -9.664 1.00 0.00 H +ATOM 4505 HB2 SER 289 9.041 7.752 -9.517 1.00 0.00 H +ATOM 4506 HB3 SER 289 10.525 7.240 -8.671 1.00 0.00 H +ATOM 4507 HG SER 289 9.599 7.551 -6.758 1.00 0.00 H +ATOM 4508 N ALA 290 8.638 10.875 -9.964 1.00 0.00 N +ATOM 4509 CA ALA 290 7.781 12.155 -10.116 1.00 0.00 C +ATOM 4510 C ALA 290 6.865 12.093 -11.346 1.00 0.00 C +ATOM 4511 O ALA 290 7.195 11.437 -12.278 1.00 0.00 O +ATOM 4512 CB ALA 290 8.680 13.399 -9.995 1.00 0.00 C +ATOM 4513 H ALA 290 9.088 10.524 -10.801 1.00 0.00 H +ATOM 4514 HA ALA 290 7.122 12.087 -9.251 1.00 0.00 H +ATOM 4515 HB1 ALA 290 8.119 14.334 -10.017 1.00 0.00 H +ATOM 4516 HB2 ALA 290 9.503 13.347 -10.707 1.00 0.00 H +ATOM 4517 HB3 ALA 290 9.094 13.385 -8.987 1.00 0.00 H +ATOM 4518 N THR 291 5.930 13.005 -11.356 1.00 0.00 N +ATOM 4519 CA THR 291 5.198 13.486 -12.528 1.00 0.00 C +ATOM 4520 C THR 291 4.976 15.058 -12.344 1.00 0.00 C +ATOM 4521 O THR 291 4.558 15.446 -11.313 1.00 0.00 O +ATOM 4522 CB THR 291 3.805 12.868 -12.440 1.00 0.00 C +ATOM 4523 CG2 THR 291 2.999 13.170 -13.718 1.00 0.00 C +ATOM 4524 OG1 THR 291 3.801 11.464 -12.574 1.00 0.00 O +ATOM 4525 H THR 291 5.912 13.747 -10.667 1.00 0.00 H +ATOM 4526 HA THR 291 5.831 13.259 -13.386 1.00 0.00 H +ATOM 4527 HB THR 291 3.245 13.183 -11.560 1.00 0.00 H +ATOM 4528 HG1 THR 291 4.048 11.016 -11.761 1.00 0.00 H +ATOM 4529 HG21 THR 291 2.105 12.557 -13.825 1.00 0.00 H +ATOM 4530 HG22 THR 291 3.620 13.091 -14.610 1.00 0.00 H +ATOM 4531 HG23 THR 291 2.707 14.220 -13.699 1.00 0.00 H +ATOM 4532 N PHE 292 5.340 15.833 -13.327 1.00 0.00 N +ATOM 4533 CA PHE 292 5.106 17.322 -13.315 1.00 0.00 C +ATOM 4534 C PHE 292 4.048 17.697 -14.402 1.00 0.00 C +ATOM 4535 O PHE 292 4.039 17.224 -15.539 1.00 0.00 O +ATOM 4536 CB PHE 292 6.452 18.069 -13.571 1.00 0.00 C +ATOM 4537 CG PHE 292 6.491 19.491 -13.876 1.00 0.00 C +ATOM 4538 CD1 PHE 292 6.324 20.463 -12.930 1.00 0.00 C +ATOM 4539 CD2 PHE 292 6.761 19.911 -15.207 1.00 0.00 C +ATOM 4540 CE1 PHE 292 6.481 21.814 -13.177 1.00 0.00 C +ATOM 4541 CE2 PHE 292 6.831 21.277 -15.544 1.00 0.00 C +ATOM 4542 CZ PHE 292 6.747 22.232 -14.507 1.00 0.00 C +ATOM 4543 H PHE 292 5.730 15.385 -14.147 1.00 0.00 H +ATOM 4544 HA PHE 292 4.671 17.564 -12.346 1.00 0.00 H +ATOM 4545 HB2 PHE 292 7.144 17.834 -12.762 1.00 0.00 H +ATOM 4546 HB3 PHE 292 6.837 17.566 -14.458 1.00 0.00 H +ATOM 4547 HD1 PHE 292 6.102 20.055 -11.956 1.00 0.00 H +ATOM 4548 HD2 PHE 292 6.972 19.136 -15.929 1.00 0.00 H +ATOM 4549 HE1 PHE 292 6.188 22.530 -12.424 1.00 0.00 H +ATOM 4550 HE2 PHE 292 7.023 21.606 -16.555 1.00 0.00 H +ATOM 4551 HZ PHE 292 6.913 23.281 -14.700 1.00 0.00 H +ATOM 4552 N HID 293 3.199 18.631 -14.086 1.00 0.00 N +ATOM 4553 CA HID 293 2.209 19.029 -15.023 1.00 0.00 C +ATOM 4554 C HID 293 2.678 20.173 -15.967 1.00 0.00 C +ATOM 4555 O HID 293 2.211 21.270 -15.994 1.00 0.00 O +ATOM 4556 CB HID 293 0.899 19.452 -14.387 1.00 0.00 C +ATOM 4557 CG HID 293 0.281 18.409 -13.502 1.00 0.00 C +ATOM 4558 CD2 HID 293 -0.690 17.532 -13.787 1.00 0.00 C +ATOM 4559 ND1 HID 293 0.619 18.173 -12.202 1.00 0.00 N +ATOM 4560 CE1 HID 293 -0.190 17.231 -11.682 1.00 0.00 C +ATOM 4561 NE2 HID 293 -0.983 16.797 -12.624 1.00 0.00 N +ATOM 4562 H HID 293 3.303 19.068 -13.178 1.00 0.00 H +ATOM 4563 HA HID 293 1.926 18.212 -15.687 1.00 0.00 H +ATOM 4564 HB2 HID 293 1.024 20.275 -13.683 1.00 0.00 H +ATOM 4565 HB3 HID 293 0.214 19.664 -15.208 1.00 0.00 H +ATOM 4566 HD1 HID 293 1.464 18.489 -11.748 1.00 0.00 H +ATOM 4567 HD2 HID 293 -1.143 17.406 -14.759 1.00 0.00 H +ATOM 4568 HE1 HID 293 -0.226 16.845 -10.674 1.00 0.00 H +ATOM 4569 N GLY 294 3.541 19.767 -16.877 1.00 0.00 N +ATOM 4570 CA GLY 294 4.056 20.569 -17.965 1.00 0.00 C +ATOM 4571 C GLY 294 5.146 19.793 -18.773 1.00 0.00 C +ATOM 4572 O GLY 294 5.552 18.764 -18.289 1.00 0.00 O +ATOM 4573 H GLY 294 3.915 18.841 -16.704 1.00 0.00 H +ATOM 4574 HA2 GLY 294 3.205 20.858 -18.581 1.00 0.00 H +ATOM 4575 HA3 GLY 294 4.460 21.494 -17.553 1.00 0.00 H +ATOM 4576 N SER 295 5.597 20.463 -19.875 1.00 0.00 N +ATOM 4577 CA SER 295 6.600 19.976 -20.836 1.00 0.00 C +ATOM 4578 C SER 295 8.037 19.878 -20.187 1.00 0.00 C +ATOM 4579 O SER 295 8.404 20.476 -19.202 1.00 0.00 O +ATOM 4580 CB SER 295 6.663 20.782 -22.125 1.00 0.00 C +ATOM 4581 OG SER 295 5.467 20.725 -22.885 1.00 0.00 O +ATOM 4582 H SER 295 5.156 21.370 -19.970 1.00 0.00 H +ATOM 4583 HA SER 295 6.289 19.003 -21.216 1.00 0.00 H +ATOM 4584 HB2 SER 295 6.706 21.841 -21.869 1.00 0.00 H +ATOM 4585 HB3 SER 295 7.505 20.482 -22.748 1.00 0.00 H +ATOM 4586 HG SER 295 5.471 19.866 -23.314 1.00 0.00 H +ATOM 4587 N LYS 296 8.930 19.039 -20.744 1.00 0.00 N +ATOM 4588 CA LYS 296 10.179 18.607 -20.133 1.00 0.00 C +ATOM 4589 C LYS 296 11.194 19.754 -19.946 1.00 0.00 C +ATOM 4590 O LYS 296 11.761 19.932 -18.901 1.00 0.00 O +ATOM 4591 CB LYS 296 10.648 17.444 -21.036 1.00 0.00 C +ATOM 4592 CG LYS 296 12.042 16.903 -20.731 1.00 0.00 C +ATOM 4593 CD LYS 296 12.342 15.779 -21.756 1.00 0.00 C +ATOM 4594 CE LYS 296 13.810 15.509 -21.805 1.00 0.00 C +ATOM 4595 NZ LYS 296 13.929 14.036 -22.186 1.00 0.00 N1+ +ATOM 4596 H LYS 296 8.711 18.711 -21.677 1.00 0.00 H +ATOM 4597 HA LYS 296 9.965 18.275 -19.117 1.00 0.00 H +ATOM 4598 HB2 LYS 296 10.067 16.529 -20.922 1.00 0.00 H +ATOM 4599 HB3 LYS 296 10.661 17.852 -22.047 1.00 0.00 H +ATOM 4600 HG2 LYS 296 12.843 17.641 -20.778 1.00 0.00 H +ATOM 4601 HG3 LYS 296 11.945 16.506 -19.720 1.00 0.00 H +ATOM 4602 HD2 LYS 296 11.856 14.890 -21.354 1.00 0.00 H +ATOM 4603 HD3 LYS 296 12.022 16.137 -22.734 1.00 0.00 H +ATOM 4604 HE2 LYS 296 14.376 16.184 -22.446 1.00 0.00 H +ATOM 4605 HE3 LYS 296 14.191 15.731 -20.808 1.00 0.00 H +ATOM 4606 HZ1 LYS 296 13.667 13.928 -23.155 1.00 0.00 H +ATOM 4607 HZ2 LYS 296 13.464 13.342 -21.617 1.00 0.00 H +ATOM 4608 HZ3 LYS 296 14.897 13.755 -22.234 1.00 0.00 H +ATOM 4609 N ASP 297 11.067 20.770 -20.895 1.00 0.00 N +ATOM 4610 CA ASP 297 11.807 22.011 -20.722 1.00 0.00 C +ATOM 4611 C ASP 297 11.355 22.892 -19.600 1.00 0.00 C +ATOM 4612 O ASP 297 12.180 23.407 -18.824 1.00 0.00 O +ATOM 4613 CB ASP 297 11.721 22.660 -22.115 1.00 0.00 C +ATOM 4614 CG ASP 297 10.385 23.245 -22.469 1.00 0.00 C +ATOM 4615 OD1 ASP 297 9.368 22.572 -22.271 1.00 0.00 O +ATOM 4616 OD2 ASP 297 10.294 24.447 -22.897 1.00 0.00 O1- +ATOM 4617 H ASP 297 10.411 20.643 -21.657 1.00 0.00 H +ATOM 4618 HA ASP 297 12.850 21.748 -20.542 1.00 0.00 H +ATOM 4619 HB2 ASP 297 12.511 23.411 -22.103 1.00 0.00 H +ATOM 4620 HB3 ASP 297 12.048 21.919 -22.844 1.00 0.00 H +ATOM 4621 N ARG 298 10.045 22.791 -19.309 1.00 0.00 N +ATOM 4622 CA ARG 298 9.434 23.512 -18.198 1.00 0.00 C +ATOM 4623 C ARG 298 9.771 22.823 -16.924 1.00 0.00 C +ATOM 4624 O ARG 298 9.847 23.479 -15.891 1.00 0.00 O +ATOM 4625 CB ARG 298 7.912 23.738 -18.390 1.00 0.00 C +ATOM 4626 CG ARG 298 7.399 24.550 -19.570 1.00 0.00 C +ATOM 4627 CD ARG 298 8.036 25.943 -19.618 1.00 0.00 C +ATOM 4628 NE ARG 298 9.101 26.011 -20.630 1.00 0.00 N +ATOM 4629 CZ ARG 298 10.152 26.852 -20.709 1.00 0.00 C +ATOM 4630 NH1 ARG 298 10.501 27.789 -19.775 1.00 0.00 N1+ +ATOM 4631 NH2 ARG 298 10.953 26.744 -21.733 1.00 0.00 N +ATOM 4632 H ARG 298 9.451 22.479 -20.068 1.00 0.00 H +ATOM 4633 HA ARG 298 9.856 24.516 -18.247 1.00 0.00 H +ATOM 4634 HB2 ARG 298 7.427 22.764 -18.325 1.00 0.00 H +ATOM 4635 HB3 ARG 298 7.617 24.308 -17.509 1.00 0.00 H +ATOM 4636 HG2 ARG 298 7.632 23.999 -20.481 1.00 0.00 H +ATOM 4637 HG3 ARG 298 6.346 24.832 -19.545 1.00 0.00 H +ATOM 4638 HD2 ARG 298 7.260 26.648 -19.917 1.00 0.00 H +ATOM 4639 HD3 ARG 298 8.283 26.295 -18.617 1.00 0.00 H +ATOM 4640 HE ARG 298 9.068 25.327 -21.372 1.00 0.00 H +ATOM 4641 HH11 ARG 298 10.027 27.818 -18.883 1.00 0.00 H +ATOM 4642 HH12 ARG 298 11.309 28.383 -19.895 1.00 0.00 H +ATOM 4643 HH21 ARG 298 10.958 25.970 -22.382 1.00 0.00 H +ATOM 4644 HH22 ARG 298 11.662 27.449 -21.874 1.00 0.00 H +ATOM 4645 N LEU 299 10.015 21.456 -16.974 1.00 0.00 N +ATOM 4646 CA LEU 299 10.550 20.791 -15.768 1.00 0.00 C +ATOM 4647 C LEU 299 12.021 21.149 -15.534 1.00 0.00 C +ATOM 4648 O LEU 299 12.550 21.337 -14.462 1.00 0.00 O +ATOM 4649 CB LEU 299 10.417 19.301 -15.950 1.00 0.00 C +ATOM 4650 CG LEU 299 11.010 18.543 -14.783 1.00 0.00 C +ATOM 4651 CD1 LEU 299 10.319 18.897 -13.485 1.00 0.00 C +ATOM 4652 CD2 LEU 299 10.930 17.052 -15.219 1.00 0.00 C +ATOM 4653 H LEU 299 9.805 20.928 -17.812 1.00 0.00 H +ATOM 4654 HA LEU 299 10.063 21.162 -14.867 1.00 0.00 H +ATOM 4655 HB2 LEU 299 9.333 19.190 -15.924 1.00 0.00 H +ATOM 4656 HB3 LEU 299 10.848 19.048 -16.918 1.00 0.00 H +ATOM 4657 HG LEU 299 12.094 18.663 -14.777 1.00 0.00 H +ATOM 4658 HD11 LEU 299 9.261 18.687 -13.643 1.00 0.00 H +ATOM 4659 HD12 LEU 299 10.639 19.866 -13.099 1.00 0.00 H +ATOM 4660 HD13 LEU 299 10.665 18.231 -12.695 1.00 0.00 H +ATOM 4661 HD21 LEU 299 11.319 16.394 -14.442 1.00 0.00 H +ATOM 4662 HD22 LEU 299 9.912 16.785 -15.503 1.00 0.00 H +ATOM 4663 HD23 LEU 299 11.595 16.911 -16.070 1.00 0.00 H +ATOM 4664 N LEU 300 12.795 21.046 -16.647 1.00 0.00 N +ATOM 4665 CA LEU 300 14.206 21.097 -16.618 1.00 0.00 C +ATOM 4666 C LEU 300 14.572 22.561 -16.163 1.00 0.00 C +ATOM 4667 O LEU 300 15.487 22.675 -15.362 1.00 0.00 O +ATOM 4668 CB LEU 300 14.835 20.666 -17.948 1.00 0.00 C +ATOM 4669 CG LEU 300 14.754 19.116 -18.187 1.00 0.00 C +ATOM 4670 CD1 LEU 300 15.009 18.811 -19.662 1.00 0.00 C +ATOM 4671 CD2 LEU 300 15.926 18.307 -17.525 1.00 0.00 C +ATOM 4672 H LEU 300 12.302 20.795 -17.496 1.00 0.00 H +ATOM 4673 HA LEU 300 14.488 20.492 -15.756 1.00 0.00 H +ATOM 4674 HB2 LEU 300 14.379 21.267 -18.735 1.00 0.00 H +ATOM 4675 HB3 LEU 300 15.853 21.040 -17.836 1.00 0.00 H +ATOM 4676 HG LEU 300 13.781 18.708 -17.915 1.00 0.00 H +ATOM 4677 HD11 LEU 300 16.075 19.009 -19.781 1.00 0.00 H +ATOM 4678 HD12 LEU 300 14.555 19.471 -20.401 1.00 0.00 H +ATOM 4679 HD13 LEU 300 14.897 17.740 -19.828 1.00 0.00 H +ATOM 4680 HD21 LEU 300 16.911 18.711 -17.761 1.00 0.00 H +ATOM 4681 HD22 LEU 300 15.820 18.085 -16.463 1.00 0.00 H +ATOM 4682 HD23 LEU 300 15.895 17.271 -17.863 1.00 0.00 H +ATOM 4683 N GLN 301 13.871 23.574 -16.529 1.00 0.00 N +ATOM 4684 CA GLN 301 14.066 24.995 -16.133 1.00 0.00 C +ATOM 4685 C GLN 301 13.481 25.313 -14.724 1.00 0.00 C +ATOM 4686 O GLN 301 14.048 26.228 -14.073 1.00 0.00 O +ATOM 4687 CB GLN 301 13.544 25.956 -17.186 1.00 0.00 C +ATOM 4688 CG GLN 301 14.353 26.001 -18.486 1.00 0.00 C +ATOM 4689 CD GLN 301 15.847 26.069 -18.426 1.00 0.00 C +ATOM 4690 NE2 GLN 301 16.431 25.570 -19.545 1.00 0.00 N +ATOM 4691 OE1 GLN 301 16.558 26.511 -17.520 1.00 0.00 O +ATOM 4692 H GLN 301 13.150 23.370 -17.211 1.00 0.00 H +ATOM 4693 HA GLN 301 15.138 25.109 -15.975 1.00 0.00 H +ATOM 4694 HB2 GLN 301 12.519 25.717 -17.471 1.00 0.00 H +ATOM 4695 HB3 GLN 301 13.479 26.950 -16.743 1.00 0.00 H +ATOM 4696 HG2 GLN 301 14.080 25.139 -19.095 1.00 0.00 H +ATOM 4697 HG3 GLN 301 13.975 26.859 -19.041 1.00 0.00 H +ATOM 4698 HE21 GLN 301 17.401 25.859 -19.596 1.00 0.00 H +ATOM 4699 HE22 GLN 301 15.882 25.233 -20.326 1.00 0.00 H +ATOM 4700 N LEU 302 12.504 24.507 -14.227 1.00 0.00 N +ATOM 4701 CA LEU 302 12.227 24.459 -12.809 1.00 0.00 C +ATOM 4702 C LEU 302 13.434 23.931 -11.913 1.00 0.00 C +ATOM 4703 O LEU 302 13.845 24.692 -11.043 1.00 0.00 O +ATOM 4704 CB LEU 302 10.853 23.617 -12.568 1.00 0.00 C +ATOM 4705 CG LEU 302 10.512 23.482 -11.086 1.00 0.00 C +ATOM 4706 CD1 LEU 302 10.436 24.819 -10.369 1.00 0.00 C +ATOM 4707 CD2 LEU 302 9.243 22.758 -10.922 1.00 0.00 C +ATOM 4708 H LEU 302 12.183 23.760 -14.831 1.00 0.00 H +ATOM 4709 HA LEU 302 11.958 25.447 -12.436 1.00 0.00 H +ATOM 4710 HB2 LEU 302 10.049 24.246 -12.950 1.00 0.00 H +ATOM 4711 HB3 LEU 302 10.892 22.589 -12.929 1.00 0.00 H +ATOM 4712 HG LEU 302 11.345 23.024 -10.554 1.00 0.00 H +ATOM 4713 HD11 LEU 302 9.691 25.544 -10.697 1.00 0.00 H +ATOM 4714 HD12 LEU 302 11.436 25.253 -10.383 1.00 0.00 H +ATOM 4715 HD13 LEU 302 10.106 24.623 -9.349 1.00 0.00 H +ATOM 4716 HD21 LEU 302 9.108 21.993 -11.686 1.00 0.00 H +ATOM 4717 HD22 LEU 302 9.005 22.318 -9.954 1.00 0.00 H +ATOM 4718 HD23 LEU 302 8.422 23.433 -11.161 1.00 0.00 H +ATOM 4719 N VAL 303 13.865 22.646 -12.110 1.00 0.00 N +ATOM 4720 CA VAL 303 14.910 21.928 -11.307 1.00 0.00 C +ATOM 4721 C VAL 303 16.280 22.719 -11.409 1.00 0.00 C +ATOM 4722 O VAL 303 17.081 22.664 -10.446 1.00 0.00 O +ATOM 4723 CB VAL 303 14.946 20.482 -11.787 1.00 0.00 C +ATOM 4724 CG1 VAL 303 15.959 19.482 -11.155 1.00 0.00 C +ATOM 4725 CG2 VAL 303 13.621 19.851 -11.465 1.00 0.00 C +ATOM 4726 H VAL 303 13.413 22.139 -12.862 1.00 0.00 H +ATOM 4727 HA VAL 303 14.613 22.140 -10.280 1.00 0.00 H +ATOM 4728 HB VAL 303 15.083 20.561 -12.866 1.00 0.00 H +ATOM 4729 HG11 VAL 303 16.164 18.692 -11.879 1.00 0.00 H +ATOM 4730 HG12 VAL 303 16.879 20.033 -10.958 1.00 0.00 H +ATOM 4731 HG13 VAL 303 15.556 19.013 -10.258 1.00 0.00 H +ATOM 4732 HG21 VAL 303 13.332 20.164 -10.461 1.00 0.00 H +ATOM 4733 HG22 VAL 303 13.654 18.783 -11.680 1.00 0.00 H +ATOM 4734 HG23 VAL 303 12.816 20.160 -12.132 1.00 0.00 H +ATOM 4735 N GLN 304 16.498 23.545 -12.429 1.00 0.00 N +ATOM 4736 CA GLN 304 17.711 24.423 -12.483 1.00 0.00 C +ATOM 4737 C GLN 304 17.726 25.522 -11.382 1.00 0.00 C +ATOM 4738 O GLN 304 18.791 25.926 -10.991 1.00 0.00 O +ATOM 4739 CB GLN 304 17.866 24.998 -13.853 1.00 0.00 C +ATOM 4740 CG GLN 304 18.392 24.032 -14.903 1.00 0.00 C +ATOM 4741 CD GLN 304 19.896 23.841 -14.907 1.00 0.00 C +ATOM 4742 NE2 GLN 304 20.392 22.696 -15.213 1.00 0.00 N +ATOM 4743 OE1 GLN 304 20.669 24.687 -14.512 1.00 0.00 O +ATOM 4744 H GLN 304 15.841 23.673 -13.190 1.00 0.00 H +ATOM 4745 HA GLN 304 18.573 23.802 -12.236 1.00 0.00 H +ATOM 4746 HB2 GLN 304 16.909 25.381 -14.207 1.00 0.00 H +ATOM 4747 HB3 GLN 304 18.526 25.863 -13.801 1.00 0.00 H +ATOM 4748 HG2 GLN 304 17.891 23.071 -14.792 1.00 0.00 H +ATOM 4749 HG3 GLN 304 18.199 24.397 -15.912 1.00 0.00 H +ATOM 4750 HE21 GLN 304 21.400 22.654 -15.126 1.00 0.00 H +ATOM 4751 HE22 GLN 304 19.802 21.923 -15.496 1.00 0.00 H +ATOM 4752 N LYS 305 16.543 26.003 -10.938 1.00 0.00 N +ATOM 4753 CA LYS 305 16.397 26.845 -9.778 1.00 0.00 C +ATOM 4754 C LYS 305 15.983 26.114 -8.522 1.00 0.00 C +ATOM 4755 O LYS 305 16.501 26.417 -7.470 1.00 0.00 O +ATOM 4756 CB LYS 305 15.512 28.028 -10.035 1.00 0.00 C +ATOM 4757 CG LYS 305 14.056 27.810 -10.248 1.00 0.00 C +ATOM 4758 CD LYS 305 13.244 29.031 -10.429 1.00 0.00 C +ATOM 4759 CE LYS 305 11.752 28.743 -10.358 1.00 0.00 C +ATOM 4760 NZ LYS 305 10.959 29.864 -10.869 1.00 0.00 N1+ +ATOM 4761 H LYS 305 15.688 25.663 -11.362 1.00 0.00 H +ATOM 4762 HA LYS 305 17.369 27.306 -9.606 1.00 0.00 H +ATOM 4763 HB2 LYS 305 15.480 28.724 -9.197 1.00 0.00 H +ATOM 4764 HB3 LYS 305 15.789 28.543 -10.955 1.00 0.00 H +ATOM 4765 HG2 LYS 305 13.850 27.227 -11.146 1.00 0.00 H +ATOM 4766 HG3 LYS 305 13.630 27.262 -9.408 1.00 0.00 H +ATOM 4767 HD2 LYS 305 13.459 29.721 -9.613 1.00 0.00 H +ATOM 4768 HD3 LYS 305 13.464 29.555 -11.359 1.00 0.00 H +ATOM 4769 HE2 LYS 305 11.547 27.867 -10.974 1.00 0.00 H +ATOM 4770 HE3 LYS 305 11.425 28.371 -9.387 1.00 0.00 H +ATOM 4771 HZ1 LYS 305 11.150 30.037 -11.846 1.00 0.00 H +ATOM 4772 HZ2 LYS 305 11.092 30.617 -10.210 1.00 0.00 H +ATOM 4773 HZ3 LYS 305 9.989 29.592 -10.945 1.00 0.00 H +ATOM 4774 N GLU 306 15.148 25.092 -8.528 1.00 0.00 N +ATOM 4775 CA GLU 306 14.485 24.408 -7.415 1.00 0.00 C +ATOM 4776 C GLU 306 15.202 23.122 -6.835 1.00 0.00 C +ATOM 4777 O GLU 306 15.241 23.010 -5.628 1.00 0.00 O +ATOM 4778 CB GLU 306 13.037 24.125 -7.930 1.00 0.00 C +ATOM 4779 CG GLU 306 12.221 23.527 -6.745 1.00 0.00 C +ATOM 4780 CD GLU 306 11.777 24.584 -5.842 1.00 0.00 C +ATOM 4781 OE1 GLU 306 10.580 24.971 -5.753 1.00 0.00 O +ATOM 4782 OE2 GLU 306 12.612 25.052 -5.028 1.00 0.00 O1- +ATOM 4783 H GLU 306 14.686 24.899 -9.409 1.00 0.00 H +ATOM 4784 HA GLU 306 14.395 25.243 -6.721 1.00 0.00 H +ATOM 4785 HB2 GLU 306 12.597 25.068 -8.256 1.00 0.00 H +ATOM 4786 HB3 GLU 306 13.167 23.377 -8.712 1.00 0.00 H +ATOM 4787 HG2 GLU 306 11.338 23.112 -7.231 1.00 0.00 H +ATOM 4788 HG3 GLU 306 12.769 22.779 -6.172 1.00 0.00 H +ATOM 4789 N PHE 307 15.940 22.261 -7.690 1.00 0.00 N +ATOM 4790 CA PHE 307 16.739 21.207 -7.110 1.00 0.00 C +ATOM 4791 C PHE 307 18.182 20.954 -7.858 1.00 0.00 C +ATOM 4792 O PHE 307 18.506 19.887 -8.269 1.00 0.00 O +ATOM 4793 CB PHE 307 15.996 19.935 -6.957 1.00 0.00 C +ATOM 4794 CG PHE 307 14.635 19.827 -6.283 1.00 0.00 C +ATOM 4795 CD1 PHE 307 14.532 20.071 -4.918 1.00 0.00 C +ATOM 4796 CD2 PHE 307 13.476 19.607 -6.972 1.00 0.00 C +ATOM 4797 CE1 PHE 307 13.315 19.972 -4.256 1.00 0.00 C +ATOM 4798 CE2 PHE 307 12.195 19.505 -6.375 1.00 0.00 C +ATOM 4799 CZ PHE 307 12.148 19.664 -4.976 1.00 0.00 C +ATOM 4800 H PHE 307 16.066 22.589 -8.640 1.00 0.00 H +ATOM 4801 HA PHE 307 16.962 21.542 -6.097 1.00 0.00 H +ATOM 4802 HB2 PHE 307 15.874 19.492 -7.946 1.00 0.00 H +ATOM 4803 HB3 PHE 307 16.653 19.119 -6.659 1.00 0.00 H +ATOM 4804 HD1 PHE 307 15.416 20.102 -4.298 1.00 0.00 H +ATOM 4805 HD2 PHE 307 13.577 19.395 -8.027 1.00 0.00 H +ATOM 4806 HE1 PHE 307 13.254 20.260 -3.217 1.00 0.00 H +ATOM 4807 HE2 PHE 307 11.329 19.354 -7.002 1.00 0.00 H +ATOM 4808 HZ PHE 307 11.134 19.663 -4.605 1.00 0.00 H +ATOM 4809 N PRO 308 19.045 21.961 -8.111 1.00 0.00 N +ATOM 4810 CA PRO 308 20.254 21.855 -8.927 1.00 0.00 C +ATOM 4811 C PRO 308 21.311 20.883 -8.418 1.00 0.00 C +ATOM 4812 O PRO 308 22.177 20.482 -9.162 1.00 0.00 O +ATOM 4813 CB PRO 308 20.751 23.264 -9.147 1.00 0.00 C +ATOM 4814 CG PRO 308 20.267 23.938 -7.859 1.00 0.00 C +ATOM 4815 CD PRO 308 18.911 23.270 -7.595 1.00 0.00 C +ATOM 4816 HA PRO 308 19.983 21.517 -9.927 1.00 0.00 H +ATOM 4817 HB2 PRO 308 21.811 23.350 -9.386 1.00 0.00 H +ATOM 4818 HB3 PRO 308 20.115 23.616 -9.959 1.00 0.00 H +ATOM 4819 HG2 PRO 308 20.978 23.773 -7.050 1.00 0.00 H +ATOM 4820 HG3 PRO 308 20.124 25.017 -7.798 1.00 0.00 H +ATOM 4821 HD2 PRO 308 18.650 23.257 -6.529 1.00 0.00 H +ATOM 4822 HD3 PRO 308 18.170 23.887 -8.118 1.00 0.00 H +ATOM 4823 N ASP 309 21.272 20.453 -7.150 1.00 0.00 N +ATOM 4824 CA ASP 309 21.975 19.383 -6.518 1.00 0.00 C +ATOM 4825 C ASP 309 21.551 17.945 -7.022 1.00 0.00 C +ATOM 4826 O ASP 309 22.252 16.958 -7.046 1.00 0.00 O +ATOM 4827 CB ASP 309 21.797 19.513 -4.962 1.00 0.00 C +ATOM 4828 CG ASP 309 22.507 20.806 -4.486 1.00 0.00 C +ATOM 4829 OD1 ASP 309 23.504 21.197 -5.164 1.00 0.00 O +ATOM 4830 OD2 ASP 309 22.046 21.466 -3.577 1.00 0.00 O1- +ATOM 4831 H ASP 309 20.566 20.955 -6.625 1.00 0.00 H +ATOM 4832 HA ASP 309 23.035 19.441 -6.766 1.00 0.00 H +ATOM 4833 HB2 ASP 309 20.729 19.483 -4.749 1.00 0.00 H +ATOM 4834 HB3 ASP 309 22.284 18.656 -4.497 1.00 0.00 H +ATOM 4835 N LEU 310 20.326 17.710 -7.629 1.00 0.00 N +ATOM 4836 CA LEU 310 19.865 16.474 -8.180 1.00 0.00 C +ATOM 4837 C LEU 310 20.574 16.160 -9.525 1.00 0.00 C +ATOM 4838 O LEU 310 20.842 14.960 -9.812 1.00 0.00 O +ATOM 4839 CB LEU 310 18.373 16.483 -8.256 1.00 0.00 C +ATOM 4840 CG LEU 310 17.841 15.225 -8.868 1.00 0.00 C +ATOM 4841 CD1 LEU 310 18.315 14.049 -8.014 1.00 0.00 C +ATOM 4842 CD2 LEU 310 16.346 15.360 -9.006 1.00 0.00 C +ATOM 4843 H LEU 310 19.609 18.423 -7.704 1.00 0.00 H +ATOM 4844 HA LEU 310 20.165 15.806 -7.373 1.00 0.00 H +ATOM 4845 HB2 LEU 310 18.032 16.607 -7.228 1.00 0.00 H +ATOM 4846 HB3 LEU 310 18.061 17.331 -8.865 1.00 0.00 H +ATOM 4847 HG LEU 310 18.113 15.110 -9.917 1.00 0.00 H +ATOM 4848 HD11 LEU 310 19.401 13.967 -7.977 1.00 0.00 H +ATOM 4849 HD12 LEU 310 17.955 13.130 -8.477 1.00 0.00 H +ATOM 4850 HD13 LEU 310 17.815 14.171 -7.053 1.00 0.00 H +ATOM 4851 HD21 LEU 310 16.151 16.272 -9.570 1.00 0.00 H +ATOM 4852 HD22 LEU 310 16.050 14.482 -9.580 1.00 0.00 H +ATOM 4853 HD23 LEU 310 15.824 15.636 -8.089 1.00 0.00 H +ATOM 4854 N GLY 311 20.904 17.181 -10.298 1.00 0.00 N +ATOM 4855 CA GLY 311 21.557 17.163 -11.628 1.00 0.00 C +ATOM 4856 C GLY 311 20.703 16.411 -12.611 1.00 0.00 C +ATOM 4857 O GLY 311 21.108 15.342 -13.099 1.00 0.00 O +ATOM 4858 H GLY 311 20.665 18.067 -9.868 1.00 0.00 H +ATOM 4859 HA2 GLY 311 21.847 18.184 -11.875 1.00 0.00 H +ATOM 4860 HA3 GLY 311 22.552 16.719 -11.608 1.00 0.00 H +ATOM 4861 N LEU 312 19.474 16.806 -12.838 1.00 0.00 N +ATOM 4862 CA LEU 312 18.535 15.976 -13.605 1.00 0.00 C +ATOM 4863 C LEU 312 18.675 16.141 -15.082 1.00 0.00 C +ATOM 4864 O LEU 312 18.826 17.254 -15.583 1.00 0.00 O +ATOM 4865 CB LEU 312 17.077 16.286 -13.040 1.00 0.00 C +ATOM 4866 CG LEU 312 15.940 15.474 -13.649 1.00 0.00 C +ATOM 4867 CD1 LEU 312 15.791 14.133 -12.902 1.00 0.00 C +ATOM 4868 CD2 LEU 312 14.615 16.235 -13.592 1.00 0.00 C +ATOM 4869 H LEU 312 19.207 17.732 -12.525 1.00 0.00 H +ATOM 4870 HA LEU 312 18.684 14.942 -13.295 1.00 0.00 H +ATOM 4871 HB2 LEU 312 17.125 16.247 -11.952 1.00 0.00 H +ATOM 4872 HB3 LEU 312 16.919 17.314 -13.366 1.00 0.00 H +ATOM 4873 HG LEU 312 16.142 15.317 -14.708 1.00 0.00 H +ATOM 4874 HD11 LEU 312 16.776 13.667 -12.881 1.00 0.00 H +ATOM 4875 HD12 LEU 312 15.127 13.509 -13.500 1.00 0.00 H +ATOM 4876 HD13 LEU 312 15.390 14.344 -11.910 1.00 0.00 H +ATOM 4877 HD21 LEU 312 13.834 15.584 -13.985 1.00 0.00 H +ATOM 4878 HD22 LEU 312 14.335 16.632 -12.616 1.00 0.00 H +ATOM 4879 HD23 LEU 312 14.649 17.156 -14.173 1.00 0.00 H +ATOM 4880 N VAL 313 18.663 15.037 -15.790 1.00 0.00 N +ATOM 4881 CA VAL 313 18.955 15.028 -17.320 1.00 0.00 C +ATOM 4882 C VAL 313 17.734 14.504 -18.119 1.00 0.00 C +ATOM 4883 O VAL 313 16.970 13.745 -17.588 1.00 0.00 O +ATOM 4884 CB VAL 313 20.230 14.194 -17.641 1.00 0.00 C +ATOM 4885 CG1 VAL 313 21.380 14.886 -16.964 1.00 0.00 C +ATOM 4886 CG2 VAL 313 20.069 12.760 -17.058 1.00 0.00 C +ATOM 4887 H VAL 313 18.473 14.164 -15.313 1.00 0.00 H +ATOM 4888 HA VAL 313 19.149 16.028 -17.709 1.00 0.00 H +ATOM 4889 HB VAL 313 20.438 14.158 -18.710 1.00 0.00 H +ATOM 4890 HG11 VAL 313 21.292 15.897 -17.362 1.00 0.00 H +ATOM 4891 HG12 VAL 313 21.328 14.799 -15.878 1.00 0.00 H +ATOM 4892 HG13 VAL 313 22.305 14.549 -17.431 1.00 0.00 H +ATOM 4893 HG21 VAL 313 19.305 12.241 -17.637 1.00 0.00 H +ATOM 4894 HG22 VAL 313 19.574 12.798 -16.088 1.00 0.00 H +ATOM 4895 HG23 VAL 313 21.014 12.217 -17.084 1.00 0.00 H +ATOM 4896 N SER 314 17.740 14.677 -19.436 1.00 0.00 N +ATOM 4897 CA SER 314 16.901 14.030 -20.496 1.00 0.00 C +ATOM 4898 C SER 314 16.656 12.571 -20.431 1.00 0.00 C +ATOM 4899 O SER 314 15.529 12.071 -20.732 1.00 0.00 O +ATOM 4900 CB SER 314 17.596 14.446 -21.784 1.00 0.00 C +ATOM 4901 OG SER 314 16.727 14.069 -22.853 1.00 0.00 O +ATOM 4902 H SER 314 18.460 15.303 -19.775 1.00 0.00 H +ATOM 4903 HA SER 314 15.923 14.496 -20.377 1.00 0.00 H +ATOM 4904 HB2 SER 314 17.773 15.521 -21.803 1.00 0.00 H +ATOM 4905 HB3 SER 314 18.551 13.943 -21.942 1.00 0.00 H +ATOM 4906 HG SER 314 17.276 13.932 -23.628 1.00 0.00 H +ATOM 4907 N GLU 315 17.689 11.826 -20.079 1.00 0.00 N +ATOM 4908 CA GLU 315 17.833 10.356 -19.929 1.00 0.00 C +ATOM 4909 C GLU 315 17.060 9.790 -18.711 1.00 0.00 C +ATOM 4910 O GLU 315 16.520 8.681 -18.640 1.00 0.00 O +ATOM 4911 CB GLU 315 19.319 9.941 -19.738 1.00 0.00 C +ATOM 4912 CG GLU 315 20.432 10.592 -20.553 1.00 0.00 C +ATOM 4913 CD GLU 315 20.270 10.362 -22.053 1.00 0.00 C +ATOM 4914 OE1 GLU 315 20.827 11.234 -22.748 1.00 0.00 O +ATOM 4915 OE2 GLU 315 19.800 9.307 -22.470 1.00 0.00 O1- +ATOM 4916 H GLU 315 18.533 12.351 -19.886 1.00 0.00 H +ATOM 4917 HA GLU 315 17.388 9.890 -20.808 1.00 0.00 H +ATOM 4918 HB2 GLU 315 19.610 10.137 -18.706 1.00 0.00 H +ATOM 4919 HB3 GLU 315 19.468 8.868 -19.862 1.00 0.00 H +ATOM 4920 HG2 GLU 315 20.595 11.645 -20.321 1.00 0.00 H +ATOM 4921 HG3 GLU 315 21.322 10.042 -20.246 1.00 0.00 H +ATOM 4922 N GLU 316 16.908 10.616 -17.650 1.00 0.00 N +ATOM 4923 CA GLU 316 16.099 10.403 -16.473 1.00 0.00 C +ATOM 4924 C GLU 316 14.636 10.851 -16.607 1.00 0.00 C +ATOM 4925 O GLU 316 13.824 10.448 -15.813 1.00 0.00 O +ATOM 4926 CB GLU 316 16.883 11.206 -15.321 1.00 0.00 C +ATOM 4927 CG GLU 316 18.275 10.582 -15.053 1.00 0.00 C +ATOM 4928 CD GLU 316 19.016 11.000 -13.816 1.00 0.00 C +ATOM 4929 OE1 GLU 316 19.623 10.151 -13.218 1.00 0.00 O +ATOM 4930 OE2 GLU 316 19.091 12.229 -13.594 1.00 0.00 O1- +ATOM 4931 H GLU 316 17.179 11.567 -17.871 1.00 0.00 H +ATOM 4932 HA GLU 316 16.151 9.363 -16.153 1.00 0.00 H +ATOM 4933 HB2 GLU 316 17.039 12.270 -15.494 1.00 0.00 H +ATOM 4934 HB3 GLU 316 16.324 11.095 -14.392 1.00 0.00 H +ATOM 4935 HG2 GLU 316 18.271 9.494 -15.121 1.00 0.00 H +ATOM 4936 HG3 GLU 316 18.816 10.671 -15.995 1.00 0.00 H +ATOM 4937 N CYS 317 14.256 11.797 -17.458 1.00 0.00 N +ATOM 4938 CA CYS 317 12.930 12.395 -17.554 1.00 0.00 C +ATOM 4939 C CYS 317 12.198 12.267 -18.923 1.00 0.00 C +ATOM 4940 O CYS 317 12.948 12.324 -19.897 1.00 0.00 O +ATOM 4941 CB CYS 317 12.996 13.890 -17.161 1.00 0.00 C +ATOM 4942 SG CYS 317 14.134 14.895 -18.240 1.00 0.00 S +ATOM 4943 H CYS 317 14.926 12.147 -18.132 1.00 0.00 H +ATOM 4944 HA CYS 317 12.274 11.946 -16.809 1.00 0.00 H +ATOM 4945 HB2 CYS 317 12.036 14.378 -16.992 1.00 0.00 H +ATOM 4946 HB3 CYS 317 13.491 13.875 -16.190 1.00 0.00 H +ATOM 4947 HG CYS 317 15.280 14.245 -18.019 1.00 0.00 H +ATOM 4948 N THR 318 10.877 12.154 -19.007 1.00 0.00 N +ATOM 4949 CA THR 318 10.215 11.937 -20.260 1.00 0.00 C +ATOM 4950 C THR 318 8.883 12.651 -20.347 1.00 0.00 C +ATOM 4951 O THR 318 8.032 12.555 -19.538 1.00 0.00 O +ATOM 4952 CB THR 318 9.899 10.403 -20.396 1.00 0.00 C +ATOM 4953 CG2 THR 318 9.233 10.085 -21.711 1.00 0.00 C +ATOM 4954 OG1 THR 318 11.081 9.563 -20.366 1.00 0.00 O +ATOM 4955 H THR 318 10.341 11.996 -18.162 1.00 0.00 H +ATOM 4956 HA THR 318 10.805 12.302 -21.100 1.00 0.00 H +ATOM 4957 HB THR 318 9.242 10.121 -19.573 1.00 0.00 H +ATOM 4958 HG1 THR 318 11.278 9.310 -19.462 1.00 0.00 H +ATOM 4959 HG21 THR 318 9.586 10.803 -22.450 1.00 0.00 H +ATOM 4960 HG22 THR 318 8.166 10.304 -21.663 1.00 0.00 H +ATOM 4961 HG23 THR 318 9.356 9.044 -22.011 1.00 0.00 H +ATOM 4962 N GLU 319 8.642 13.415 -21.445 1.00 0.00 N +ATOM 4963 CA GLU 319 7.419 14.120 -21.796 1.00 0.00 C +ATOM 4964 C GLU 319 6.454 13.157 -22.441 1.00 0.00 C +ATOM 4965 O GLU 319 6.775 12.816 -23.556 1.00 0.00 O +ATOM 4966 CB GLU 319 7.817 15.307 -22.720 1.00 0.00 C +ATOM 4967 CG GLU 319 6.713 15.934 -23.657 1.00 0.00 C +ATOM 4968 CD GLU 319 6.760 17.532 -23.688 1.00 0.00 C +ATOM 4969 OE1 GLU 319 5.732 18.214 -23.984 1.00 0.00 O +ATOM 4970 OE2 GLU 319 7.852 18.089 -23.420 1.00 0.00 O1- +ATOM 4971 H GLU 319 9.516 13.625 -21.911 1.00 0.00 H +ATOM 4972 HA GLU 319 6.936 14.398 -20.859 1.00 0.00 H +ATOM 4973 HB2 GLU 319 8.222 16.070 -22.054 1.00 0.00 H +ATOM 4974 HB3 GLU 319 8.575 15.008 -23.444 1.00 0.00 H +ATOM 4975 HG2 GLU 319 6.697 15.503 -24.659 1.00 0.00 H +ATOM 4976 HG3 GLU 319 5.739 15.664 -23.251 1.00 0.00 H +ATOM 4977 N MET 320 5.305 12.802 -21.775 1.00 0.00 N +ATOM 4978 CA MET 320 4.219 12.082 -22.461 1.00 0.00 C +ATOM 4979 C MET 320 2.784 12.527 -22.004 1.00 0.00 C +ATOM 4980 O MET 320 2.632 13.164 -20.969 1.00 0.00 O +ATOM 4981 CB MET 320 4.434 10.534 -22.370 1.00 0.00 C +ATOM 4982 CG MET 320 4.292 10.004 -20.907 1.00 0.00 C +ATOM 4983 SD MET 320 4.437 8.215 -20.681 1.00 0.00 S +ATOM 4984 CE MET 320 6.276 8.189 -20.743 1.00 0.00 C +ATOM 4985 H MET 320 5.158 13.208 -20.859 1.00 0.00 H +ATOM 4986 HA MET 320 4.318 12.289 -23.527 1.00 0.00 H +ATOM 4987 HB2 MET 320 3.753 10.086 -23.094 1.00 0.00 H +ATOM 4988 HB3 MET 320 5.469 10.349 -22.657 1.00 0.00 H +ATOM 4989 HG2 MET 320 5.088 10.436 -20.299 1.00 0.00 H +ATOM 4990 HG3 MET 320 3.387 10.377 -20.428 1.00 0.00 H +ATOM 4991 HE1 MET 320 6.571 8.726 -21.653 1.00 0.00 H +ATOM 4992 HE2 MET 320 6.614 8.529 -19.756 1.00 0.00 H +ATOM 4993 HE3 MET 320 6.710 7.183 -20.805 1.00 0.00 H +ATOM 4994 N SER 321 1.725 11.955 -22.628 1.00 0.00 N +ATOM 4995 CA SER 321 0.352 12.229 -22.208 1.00 0.00 C +ATOM 4996 C SER 321 0.007 11.554 -20.883 1.00 0.00 C +ATOM 4997 O SER 321 0.642 10.560 -20.541 1.00 0.00 O +ATOM 4998 CB SER 321 -0.683 11.823 -23.274 1.00 0.00 C +ATOM 4999 OG SER 321 -0.492 10.498 -23.637 1.00 0.00 O +ATOM 5000 H SER 321 1.835 11.456 -23.503 1.00 0.00 H +ATOM 5001 HA SER 321 0.155 13.292 -22.074 1.00 0.00 H +ATOM 5002 HB2 SER 321 -1.664 12.029 -22.845 1.00 0.00 H +ATOM 5003 HB3 SER 321 -0.608 12.477 -24.142 1.00 0.00 H +ATOM 5004 HG SER 321 -0.556 10.429 -24.592 1.00 0.00 H +ATOM 5005 N TRP 322 -0.885 12.183 -20.077 1.00 0.00 N +ATOM 5006 CA TRP 322 -1.342 11.528 -18.797 1.00 0.00 C +ATOM 5007 C TRP 322 -1.608 10.031 -19.034 1.00 0.00 C +ATOM 5008 O TRP 322 -1.011 9.218 -18.325 1.00 0.00 O +ATOM 5009 CB TRP 322 -2.626 12.256 -18.179 1.00 0.00 C +ATOM 5010 CG TRP 322 -3.307 11.617 -17.049 1.00 0.00 C +ATOM 5011 CD1 TRP 322 -2.821 11.463 -15.784 1.00 0.00 C +ATOM 5012 CD2 TRP 322 -4.654 11.109 -17.010 1.00 0.00 C +ATOM 5013 CE2 TRP 322 -4.987 10.740 -15.659 1.00 0.00 C +ATOM 5014 CE3 TRP 322 -5.685 11.214 -17.987 1.00 0.00 C +ATOM 5015 NE1 TRP 322 -3.821 10.995 -14.934 1.00 0.00 N +ATOM 5016 CZ2 TRP 322 -6.317 10.334 -15.399 1.00 0.00 C +ATOM 5017 CZ3 TRP 322 -7.003 10.848 -17.713 1.00 0.00 C +ATOM 5018 CH2 TRP 322 -7.272 10.282 -16.453 1.00 0.00 C +ATOM 5019 H TRP 322 -1.267 13.108 -20.233 1.00 0.00 H +ATOM 5020 HA TRP 322 -0.555 11.667 -18.056 1.00 0.00 H +ATOM 5021 HB2 TRP 322 -2.375 13.287 -17.931 1.00 0.00 H +ATOM 5022 HB3 TRP 322 -3.366 12.397 -18.967 1.00 0.00 H +ATOM 5023 HD1 TRP 322 -1.847 11.768 -15.432 1.00 0.00 H +ATOM 5024 HE1 TRP 322 -3.731 10.711 -13.969 1.00 0.00 H +ATOM 5025 HE3 TRP 322 -5.407 11.568 -18.968 1.00 0.00 H +ATOM 5026 HZ2 TRP 322 -6.602 9.969 -14.423 1.00 0.00 H +ATOM 5027 HZ3 TRP 322 -7.697 10.742 -18.534 1.00 0.00 H +ATOM 5028 HH2 TRP 322 -8.263 9.941 -16.193 1.00 0.00 H +ATOM 5029 N VAL 323 -2.408 9.740 -20.053 1.00 0.00 N +ATOM 5030 CA VAL 323 -2.797 8.345 -20.364 1.00 0.00 C +ATOM 5031 C VAL 323 -1.611 7.389 -20.578 1.00 0.00 C +ATOM 5032 O VAL 323 -1.682 6.293 -19.987 1.00 0.00 O +ATOM 5033 CB VAL 323 -3.848 8.272 -21.493 1.00 0.00 C +ATOM 5034 CG1 VAL 323 -3.186 8.765 -22.741 1.00 0.00 C +ATOM 5035 CG2 VAL 323 -4.539 6.875 -21.601 1.00 0.00 C +ATOM 5036 H VAL 323 -2.778 10.454 -20.669 1.00 0.00 H +ATOM 5037 HA VAL 323 -3.223 7.942 -19.445 1.00 0.00 H +ATOM 5038 HB VAL 323 -4.631 8.979 -21.217 1.00 0.00 H +ATOM 5039 HG11 VAL 323 -2.567 7.955 -23.126 1.00 0.00 H +ATOM 5040 HG12 VAL 323 -3.888 8.932 -23.559 1.00 0.00 H +ATOM 5041 HG13 VAL 323 -2.638 9.646 -22.407 1.00 0.00 H +ATOM 5042 HG21 VAL 323 -3.949 6.017 -21.922 1.00 0.00 H +ATOM 5043 HG22 VAL 323 -5.216 7.081 -22.429 1.00 0.00 H +ATOM 5044 HG23 VAL 323 -5.043 6.614 -20.670 1.00 0.00 H +ATOM 5045 N ARG 324 -0.514 7.792 -21.274 1.00 0.00 N +ATOM 5046 CA ARG 324 0.783 6.997 -21.361 1.00 0.00 C +ATOM 5047 C ARG 324 1.569 7.040 -20.032 1.00 0.00 C +ATOM 5048 O ARG 324 2.294 6.096 -19.715 1.00 0.00 O +ATOM 5049 CB ARG 324 1.679 7.481 -22.483 1.00 0.00 C +ATOM 5050 CG ARG 324 0.995 7.426 -23.842 1.00 0.00 C +ATOM 5051 CD ARG 324 0.424 6.035 -24.273 1.00 0.00 C +ATOM 5052 NE ARG 324 1.464 5.024 -24.250 1.00 0.00 N +ATOM 5053 CZ ARG 324 1.105 3.816 -24.575 1.00 0.00 C +ATOM 5054 NH1 ARG 324 0.029 3.533 -25.236 1.00 0.00 N1+ +ATOM 5055 NH2 ARG 324 1.850 2.873 -24.122 1.00 0.00 N +ATOM 5056 H ARG 324 -0.553 8.587 -21.901 1.00 0.00 H +ATOM 5057 HA ARG 324 0.579 5.944 -21.554 1.00 0.00 H +ATOM 5058 HB2 ARG 324 2.015 8.506 -22.330 1.00 0.00 H +ATOM 5059 HB3 ARG 324 2.489 6.762 -22.612 1.00 0.00 H +ATOM 5060 HG2 ARG 324 0.144 8.092 -23.704 1.00 0.00 H +ATOM 5061 HG3 ARG 324 1.677 7.774 -24.619 1.00 0.00 H +ATOM 5062 HD2 ARG 324 -0.465 5.735 -23.719 1.00 0.00 H +ATOM 5063 HD3 ARG 324 -0.038 6.077 -25.259 1.00 0.00 H +ATOM 5064 HE ARG 324 2.348 5.250 -23.818 1.00 0.00 H +ATOM 5065 HH11 ARG 324 -0.549 4.206 -25.719 1.00 0.00 H +ATOM 5066 HH12 ARG 324 -0.148 2.560 -25.438 1.00 0.00 H +ATOM 5067 HH21 ARG 324 2.773 3.143 -23.813 1.00 0.00 H +ATOM 5068 HH22 ARG 324 1.489 1.938 -24.247 1.00 0.00 H +ATOM 5069 N SER 325 1.476 8.160 -19.313 1.00 0.00 N +ATOM 5070 CA SER 325 2.209 8.272 -18.016 1.00 0.00 C +ATOM 5071 C SER 325 1.738 7.095 -17.115 1.00 0.00 C +ATOM 5072 O SER 325 2.583 6.490 -16.463 1.00 0.00 O +ATOM 5073 CB SER 325 2.014 9.570 -17.341 1.00 0.00 C +ATOM 5074 OG SER 325 0.903 9.673 -16.605 1.00 0.00 O +ATOM 5075 H SER 325 1.099 9.024 -19.684 1.00 0.00 H +ATOM 5076 HA SER 325 3.285 8.193 -18.171 1.00 0.00 H +ATOM 5077 HB2 SER 325 2.860 9.780 -16.686 1.00 0.00 H +ATOM 5078 HB3 SER 325 2.053 10.387 -18.062 1.00 0.00 H +ATOM 5079 HG SER 325 0.134 9.550 -17.167 1.00 0.00 H +ATOM 5080 N ILE 326 0.391 6.872 -17.128 1.00 0.00 N +ATOM 5081 CA ILE 326 -0.090 5.834 -16.238 1.00 0.00 C +ATOM 5082 C ILE 326 0.333 4.447 -16.723 1.00 0.00 C +ATOM 5083 O ILE 326 0.745 3.568 -16.007 1.00 0.00 O +ATOM 5084 CB ILE 326 -1.598 5.924 -16.113 1.00 0.00 C +ATOM 5085 CG1 ILE 326 -1.930 7.214 -15.433 1.00 0.00 C +ATOM 5086 CG2 ILE 326 -2.101 4.738 -15.346 1.00 0.00 C +ATOM 5087 CD1 ILE 326 -3.348 7.715 -15.306 1.00 0.00 C +ATOM 5088 H ILE 326 -0.107 7.535 -17.710 1.00 0.00 H +ATOM 5089 HA ILE 326 0.424 5.999 -15.291 1.00 0.00 H +ATOM 5090 HB ILE 326 -2.122 5.948 -17.069 1.00 0.00 H +ATOM 5091 HG12 ILE 326 -1.520 7.291 -14.425 1.00 0.00 H +ATOM 5092 HG13 ILE 326 -1.424 8.068 -15.884 1.00 0.00 H +ATOM 5093 HG21 ILE 326 -3.180 4.781 -15.193 1.00 0.00 H +ATOM 5094 HG22 ILE 326 -1.725 4.766 -14.323 1.00 0.00 H +ATOM 5095 HG23 ILE 326 -1.799 3.787 -15.784 1.00 0.00 H +ATOM 5096 HD11 ILE 326 -3.901 7.854 -16.235 1.00 0.00 H +ATOM 5097 HD12 ILE 326 -3.240 8.694 -14.840 1.00 0.00 H +ATOM 5098 HD13 ILE 326 -3.879 7.037 -14.637 1.00 0.00 H +ATOM 5099 N ILE 327 0.328 4.238 -18.083 1.00 0.00 N +ATOM 5100 CA ILE 327 0.568 2.910 -18.712 1.00 0.00 C +ATOM 5101 C ILE 327 2.069 2.580 -18.422 1.00 0.00 C +ATOM 5102 O ILE 327 2.337 1.415 -18.171 1.00 0.00 O +ATOM 5103 CB ILE 327 0.195 2.995 -20.224 1.00 0.00 C +ATOM 5104 CG1 ILE 327 -1.345 3.223 -20.269 1.00 0.00 C +ATOM 5105 CG2 ILE 327 0.627 1.848 -21.191 1.00 0.00 C +ATOM 5106 CD1 ILE 327 -1.754 3.652 -21.703 1.00 0.00 C +ATOM 5107 H ILE 327 -0.109 4.958 -18.646 1.00 0.00 H +ATOM 5108 HA ILE 327 -0.001 2.143 -18.187 1.00 0.00 H +ATOM 5109 HB ILE 327 0.653 3.917 -20.580 1.00 0.00 H +ATOM 5110 HG12 ILE 327 -1.803 2.236 -20.204 1.00 0.00 H +ATOM 5111 HG13 ILE 327 -1.669 3.885 -19.465 1.00 0.00 H +ATOM 5112 HG21 ILE 327 -0.048 1.002 -21.063 1.00 0.00 H +ATOM 5113 HG22 ILE 327 1.659 1.522 -21.055 1.00 0.00 H +ATOM 5114 HG23 ILE 327 0.454 2.141 -22.227 1.00 0.00 H +ATOM 5115 HD11 ILE 327 -1.499 4.686 -21.933 1.00 0.00 H +ATOM 5116 HD12 ILE 327 -2.838 3.761 -21.746 1.00 0.00 H +ATOM 5117 HD13 ILE 327 -1.482 2.891 -22.435 1.00 0.00 H +ATOM 5118 N HID 328 2.994 3.526 -18.470 1.00 0.00 N +ATOM 5119 CA HID 328 4.329 3.300 -18.094 1.00 0.00 C +ATOM 5120 C HID 328 4.470 2.942 -16.669 1.00 0.00 C +ATOM 5121 O HID 328 4.982 1.861 -16.324 1.00 0.00 O +ATOM 5122 CB HID 328 5.115 4.555 -18.528 1.00 0.00 C +ATOM 5123 CG HID 328 6.457 4.782 -17.996 1.00 0.00 C +ATOM 5124 CD2 HID 328 6.744 5.435 -16.842 1.00 0.00 C +ATOM 5125 ND1 HID 328 7.678 4.500 -18.571 1.00 0.00 N +ATOM 5126 CE1 HID 328 8.626 5.032 -17.886 1.00 0.00 C +ATOM 5127 NE2 HID 328 8.158 5.527 -16.727 1.00 0.00 N +ATOM 5128 H HID 328 2.657 4.481 -18.498 1.00 0.00 H +ATOM 5129 HA HID 328 4.755 2.466 -18.652 1.00 0.00 H +ATOM 5130 HB2 HID 328 5.280 4.477 -19.603 1.00 0.00 H +ATOM 5131 HB3 HID 328 4.451 5.395 -18.323 1.00 0.00 H +ATOM 5132 HD1 HID 328 7.876 4.063 -19.460 1.00 0.00 H +ATOM 5133 HD2 HID 328 6.085 5.845 -16.091 1.00 0.00 H +ATOM 5134 HE1 HID 328 9.691 4.992 -18.062 1.00 0.00 H +ATOM 5135 N PHE 329 3.813 3.658 -15.707 1.00 0.00 N +ATOM 5136 CA PHE 329 3.990 3.320 -14.194 1.00 0.00 C +ATOM 5137 C PHE 329 3.202 2.100 -13.732 1.00 0.00 C +ATOM 5138 O PHE 329 3.078 1.849 -12.579 1.00 0.00 O +ATOM 5139 CB PHE 329 3.689 4.585 -13.370 1.00 0.00 C +ATOM 5140 CG PHE 329 4.736 5.672 -13.467 1.00 0.00 C +ATOM 5141 CD1 PHE 329 6.078 5.490 -13.056 1.00 0.00 C +ATOM 5142 CD2 PHE 329 4.281 6.995 -13.550 1.00 0.00 C +ATOM 5143 CE1 PHE 329 6.959 6.546 -12.974 1.00 0.00 C +ATOM 5144 CE2 PHE 329 5.108 8.110 -13.468 1.00 0.00 C +ATOM 5145 CZ PHE 329 6.499 7.855 -13.232 1.00 0.00 C +ATOM 5146 H PHE 329 3.279 4.447 -16.051 1.00 0.00 H +ATOM 5147 HA PHE 329 5.031 3.055 -14.009 1.00 0.00 H +ATOM 5148 HB2 PHE 329 2.726 4.948 -13.729 1.00 0.00 H +ATOM 5149 HB3 PHE 329 3.551 4.301 -12.327 1.00 0.00 H +ATOM 5150 HD1 PHE 329 6.433 4.494 -12.836 1.00 0.00 H +ATOM 5151 HD2 PHE 329 3.248 7.186 -13.804 1.00 0.00 H +ATOM 5152 HE1 PHE 329 7.945 6.376 -12.566 1.00 0.00 H +ATOM 5153 HE2 PHE 329 4.799 9.137 -13.588 1.00 0.00 H +ATOM 5154 HZ PHE 329 7.111 8.737 -13.113 1.00 0.00 H +ATOM 5155 N ASN 330 2.581 1.439 -14.696 1.00 0.00 N +ATOM 5156 CA ASN 330 1.774 0.206 -14.453 1.00 0.00 C +ATOM 5157 C ASN 330 2.455 -1.088 -15.015 1.00 0.00 C +ATOM 5158 O ASN 330 1.838 -2.120 -15.107 1.00 0.00 O +ATOM 5159 CB ASN 330 0.265 0.336 -14.901 1.00 0.00 C +ATOM 5160 CG ASN 330 -0.541 1.108 -13.813 1.00 0.00 C +ATOM 5161 ND2 ASN 330 -0.463 2.417 -13.789 1.00 0.00 N +ATOM 5162 OD1 ASN 330 -1.146 0.534 -12.962 1.00 0.00 O +ATOM 5163 H ASN 330 2.675 1.769 -15.649 1.00 0.00 H +ATOM 5164 HA ASN 330 1.859 0.060 -13.376 1.00 0.00 H +ATOM 5165 HB2 ASN 330 0.235 0.848 -15.863 1.00 0.00 H +ATOM 5166 HB3 ASN 330 -0.243 -0.618 -15.033 1.00 0.00 H +ATOM 5167 HD21 ASN 330 -0.135 2.960 -14.578 1.00 0.00 H +ATOM 5168 HD22 ASN 330 -0.785 2.866 -12.940 1.00 0.00 H +ATOM 5169 N LEU 331 3.746 -1.030 -15.420 1.00 0.00 N +ATOM 5170 CA LEU 331 4.656 -2.212 -15.645 1.00 0.00 C +ATOM 5171 C LEU 331 4.072 -3.375 -16.466 1.00 0.00 C +ATOM 5172 O LEU 331 4.331 -4.538 -16.110 1.00 0.00 O +ATOM 5173 CB LEU 331 5.274 -2.719 -14.308 1.00 0.00 C +ATOM 5174 CG LEU 331 5.964 -1.782 -13.397 1.00 0.00 C +ATOM 5175 CD1 LEU 331 5.137 -0.691 -12.685 1.00 0.00 C +ATOM 5176 CD2 LEU 331 6.506 -2.575 -12.207 1.00 0.00 C +ATOM 5177 H LEU 331 4.009 -0.079 -15.650 1.00 0.00 H +ATOM 5178 HA LEU 331 5.518 -1.798 -16.169 1.00 0.00 H +ATOM 5179 HB2 LEU 331 4.567 -3.263 -13.682 1.00 0.00 H +ATOM 5180 HB3 LEU 331 6.018 -3.457 -14.609 1.00 0.00 H +ATOM 5181 HG LEU 331 6.812 -1.290 -13.875 1.00 0.00 H +ATOM 5182 HD11 LEU 331 5.698 -0.204 -11.888 1.00 0.00 H +ATOM 5183 HD12 LEU 331 4.175 -1.020 -12.293 1.00 0.00 H +ATOM 5184 HD13 LEU 331 4.977 0.157 -13.351 1.00 0.00 H +ATOM 5185 HD21 LEU 331 5.657 -2.910 -11.612 1.00 0.00 H +ATOM 5186 HD22 LEU 331 7.064 -3.439 -12.570 1.00 0.00 H +ATOM 5187 HD23 LEU 331 7.186 -1.996 -11.582 1.00 0.00 H +ATOM 5188 N PHE 332 3.312 -3.140 -17.503 1.00 0.00 N +ATOM 5189 CA PHE 332 2.817 -4.139 -18.490 1.00 0.00 C +ATOM 5190 C PHE 332 4.042 -4.798 -19.165 1.00 0.00 C +ATOM 5191 O PHE 332 5.052 -4.110 -19.430 1.00 0.00 O +ATOM 5192 CB PHE 332 1.882 -3.421 -19.470 1.00 0.00 C +ATOM 5193 CG PHE 332 0.688 -2.743 -18.911 1.00 0.00 C +ATOM 5194 CD1 PHE 332 -0.401 -3.501 -18.288 1.00 0.00 C +ATOM 5195 CD2 PHE 332 0.485 -1.358 -19.065 1.00 0.00 C +ATOM 5196 CE1 PHE 332 -1.524 -2.853 -17.697 1.00 0.00 C +ATOM 5197 CE2 PHE 332 -0.640 -0.759 -18.481 1.00 0.00 C +ATOM 5198 CZ PHE 332 -1.559 -1.430 -17.709 1.00 0.00 C +ATOM 5199 H PHE 332 3.317 -2.158 -17.753 1.00 0.00 H +ATOM 5200 HA PHE 332 2.145 -4.828 -17.978 1.00 0.00 H +ATOM 5201 HB2 PHE 332 2.404 -2.669 -20.062 1.00 0.00 H +ATOM 5202 HB3 PHE 332 1.520 -4.252 -20.076 1.00 0.00 H +ATOM 5203 HD1 PHE 332 -0.457 -4.579 -18.315 1.00 0.00 H +ATOM 5204 HD2 PHE 332 1.222 -0.737 -19.552 1.00 0.00 H +ATOM 5205 HE1 PHE 332 -2.494 -3.268 -17.467 1.00 0.00 H +ATOM 5206 HE2 PHE 332 -0.797 0.288 -18.697 1.00 0.00 H +ATOM 5207 HZ PHE 332 -2.434 -0.930 -17.319 1.00 0.00 H +ATOM 5208 N GLY 333 3.869 -6.122 -19.485 1.00 0.00 N +ATOM 5209 CA GLY 333 4.894 -6.799 -20.300 1.00 0.00 C +ATOM 5210 C GLY 333 4.404 -6.993 -21.676 1.00 0.00 C +ATOM 5211 O GLY 333 5.135 -7.474 -22.510 1.00 0.00 O +ATOM 5212 H GLY 333 3.023 -6.658 -19.333 1.00 0.00 H +ATOM 5213 HA2 GLY 333 5.838 -6.254 -20.322 1.00 0.00 H +ATOM 5214 HA3 GLY 333 5.113 -7.672 -19.685 1.00 0.00 H +ATOM 5215 N ASP 334 3.182 -6.563 -22.040 1.00 0.00 N +ATOM 5216 CA ASP 334 2.626 -6.742 -23.373 1.00 0.00 C +ATOM 5217 C ASP 334 3.251 -5.741 -24.370 1.00 0.00 C +ATOM 5218 O ASP 334 3.443 -4.596 -23.982 1.00 0.00 O +ATOM 5219 CB ASP 334 1.091 -6.656 -23.414 1.00 0.00 C +ATOM 5220 CG ASP 334 0.581 -7.836 -22.656 1.00 0.00 C +ATOM 5221 OD1 ASP 334 1.305 -8.883 -22.522 1.00 0.00 O +ATOM 5222 OD2 ASP 334 -0.633 -7.883 -22.273 1.00 0.00 O1- +ATOM 5223 H ASP 334 2.507 -6.245 -21.355 1.00 0.00 H +ATOM 5224 HA ASP 334 2.980 -7.718 -23.705 1.00 0.00 H +ATOM 5225 HB2 ASP 334 0.572 -5.855 -22.889 1.00 0.00 H +ATOM 5226 HB3 ASP 334 0.661 -6.667 -24.416 1.00 0.00 H +ATOM 5227 N GLU 335 3.578 -6.018 -25.671 1.00 0.00 N +ATOM 5228 CA GLU 335 4.094 -5.071 -26.717 1.00 0.00 C +ATOM 5229 C GLU 335 3.014 -4.188 -27.433 1.00 0.00 C +ATOM 5230 O GLU 335 3.255 -3.277 -28.219 1.00 0.00 O +ATOM 5231 CB GLU 335 4.820 -5.863 -27.864 1.00 0.00 C +ATOM 5232 CG GLU 335 6.165 -6.394 -27.489 1.00 0.00 C +ATOM 5233 CD GLU 335 7.143 -5.408 -26.802 1.00 0.00 C +ATOM 5234 OE1 GLU 335 6.851 -4.761 -25.745 1.00 0.00 O +ATOM 5235 OE2 GLU 335 8.164 -5.092 -27.409 1.00 0.00 O1- +ATOM 5236 H GLU 335 3.695 -7.009 -25.845 1.00 0.00 H +ATOM 5237 HA GLU 335 4.804 -4.359 -26.298 1.00 0.00 H +ATOM 5238 HB2 GLU 335 4.121 -6.595 -28.269 1.00 0.00 H +ATOM 5239 HB3 GLU 335 5.016 -5.213 -28.717 1.00 0.00 H +ATOM 5240 HG2 GLU 335 6.009 -7.283 -26.878 1.00 0.00 H +ATOM 5241 HG3 GLU 335 6.678 -6.798 -28.361 1.00 0.00 H +ATOM 5242 N VAL 336 1.719 -4.455 -27.038 1.00 0.00 N +ATOM 5243 CA VAL 336 0.569 -3.771 -27.693 1.00 0.00 C +ATOM 5244 C VAL 336 0.658 -2.230 -27.683 1.00 0.00 C +ATOM 5245 O VAL 336 0.950 -1.574 -26.712 1.00 0.00 O +ATOM 5246 CB VAL 336 -0.810 -4.264 -27.127 1.00 0.00 C +ATOM 5247 CG1 VAL 336 -2.048 -3.602 -27.680 1.00 0.00 C +ATOM 5248 CG2 VAL 336 -0.876 -5.815 -27.182 1.00 0.00 C +ATOM 5249 H VAL 336 1.487 -5.326 -26.575 1.00 0.00 H +ATOM 5250 HA VAL 336 0.620 -4.003 -28.757 1.00 0.00 H +ATOM 5251 HB VAL 336 -0.775 -4.013 -26.066 1.00 0.00 H +ATOM 5252 HG11 VAL 336 -1.973 -3.596 -28.768 1.00 0.00 H +ATOM 5253 HG12 VAL 336 -2.862 -4.277 -27.418 1.00 0.00 H +ATOM 5254 HG13 VAL 336 -2.177 -2.642 -27.182 1.00 0.00 H +ATOM 5255 HG21 VAL 336 -0.595 -6.138 -28.184 1.00 0.00 H +ATOM 5256 HG22 VAL 336 -1.883 -6.062 -26.844 1.00 0.00 H +ATOM 5257 HG23 VAL 336 -0.311 -6.287 -26.379 1.00 0.00 H +ATOM 5258 N PRO 337 0.562 -1.563 -28.861 1.00 0.00 N +ATOM 5259 CA PRO 337 0.900 -0.136 -28.948 1.00 0.00 C +ATOM 5260 C PRO 337 -0.306 0.747 -28.545 1.00 0.00 C +ATOM 5261 O PRO 337 -0.173 1.938 -28.329 1.00 0.00 O +ATOM 5262 CB PRO 337 1.125 0.085 -30.466 1.00 0.00 C +ATOM 5263 CG PRO 337 0.247 -0.936 -31.125 1.00 0.00 C +ATOM 5264 CD PRO 337 0.373 -2.156 -30.229 1.00 0.00 C +ATOM 5265 HA PRO 337 1.785 0.107 -28.360 1.00 0.00 H +ATOM 5266 HB2 PRO 337 0.905 1.119 -30.730 1.00 0.00 H +ATOM 5267 HB3 PRO 337 2.188 -0.033 -30.678 1.00 0.00 H +ATOM 5268 HG2 PRO 337 -0.777 -0.592 -31.266 1.00 0.00 H +ATOM 5269 HG3 PRO 337 0.518 -1.117 -32.165 1.00 0.00 H +ATOM 5270 HD2 PRO 337 -0.611 -2.640 -30.207 1.00 0.00 H +ATOM 5271 HD3 PRO 337 1.143 -2.886 -30.508 1.00 0.00 H +ATOM 5272 N LEU 338 -1.512 0.203 -28.242 1.00 0.00 N +ATOM 5273 CA LEU 338 -2.836 0.777 -27.911 1.00 0.00 C +ATOM 5274 C LEU 338 -2.971 1.056 -26.367 1.00 0.00 C +ATOM 5275 O LEU 338 -2.440 0.343 -25.577 1.00 0.00 O +ATOM 5276 CB LEU 338 -3.999 -0.097 -28.427 1.00 0.00 C +ATOM 5277 CG LEU 338 -3.786 -0.524 -29.918 1.00 0.00 C +ATOM 5278 CD1 LEU 338 -4.934 -1.511 -30.373 1.00 0.00 C +ATOM 5279 CD2 LEU 338 -3.574 0.687 -30.785 1.00 0.00 C +ATOM 5280 H LEU 338 -1.536 -0.795 -28.415 1.00 0.00 H +ATOM 5281 HA LEU 338 -2.961 1.758 -28.370 1.00 0.00 H +ATOM 5282 HB2 LEU 338 -4.026 -0.985 -27.796 1.00 0.00 H +ATOM 5283 HB3 LEU 338 -4.895 0.523 -28.404 1.00 0.00 H +ATOM 5284 HG LEU 338 -2.909 -1.170 -29.884 1.00 0.00 H +ATOM 5285 HD11 LEU 338 -5.035 -2.405 -29.757 1.00 0.00 H +ATOM 5286 HD12 LEU 338 -4.761 -1.880 -31.384 1.00 0.00 H +ATOM 5287 HD13 LEU 338 -5.860 -0.936 -30.383 1.00 0.00 H +ATOM 5288 HD21 LEU 338 -3.188 0.325 -31.738 1.00 0.00 H +ATOM 5289 HD22 LEU 338 -4.535 1.156 -30.995 1.00 0.00 H +ATOM 5290 HD23 LEU 338 -2.880 1.427 -30.387 1.00 0.00 H +ATOM 5291 N GLU 339 -3.718 2.091 -25.921 1.00 0.00 N +ATOM 5292 CA GLU 339 -3.892 2.468 -24.547 1.00 0.00 C +ATOM 5293 C GLU 339 -4.901 1.458 -23.838 1.00 0.00 C +ATOM 5294 O GLU 339 -5.166 1.520 -22.675 1.00 0.00 O +ATOM 5295 CB GLU 339 -4.474 3.861 -24.480 1.00 0.00 C +ATOM 5296 CG GLU 339 -3.528 5.037 -24.756 1.00 0.00 C +ATOM 5297 CD GLU 339 -3.081 5.064 -26.258 1.00 0.00 C +ATOM 5298 OE1 GLU 339 -1.913 5.383 -26.575 1.00 0.00 O +ATOM 5299 OE2 GLU 339 -3.885 4.666 -27.136 1.00 0.00 O1- +ATOM 5300 H GLU 339 -4.174 2.700 -26.590 1.00 0.00 H +ATOM 5301 HA GLU 339 -3.000 2.273 -23.952 1.00 0.00 H +ATOM 5302 HB2 GLU 339 -5.306 3.835 -25.184 1.00 0.00 H +ATOM 5303 HB3 GLU 339 -4.941 4.019 -23.507 1.00 0.00 H +ATOM 5304 HG2 GLU 339 -4.005 5.972 -24.462 1.00 0.00 H +ATOM 5305 HG3 GLU 339 -2.670 4.883 -24.102 1.00 0.00 H +ATOM 5306 N VAL 340 -5.367 0.434 -24.588 1.00 0.00 N +ATOM 5307 CA VAL 340 -6.488 -0.411 -24.314 1.00 0.00 C +ATOM 5308 C VAL 340 -6.250 -1.356 -23.150 1.00 0.00 C +ATOM 5309 O VAL 340 -7.139 -1.881 -22.465 1.00 0.00 O +ATOM 5310 CB VAL 340 -6.742 -1.249 -25.638 1.00 0.00 C +ATOM 5311 CG1 VAL 340 -5.608 -2.268 -25.847 1.00 0.00 C +ATOM 5312 CG2 VAL 340 -8.069 -2.035 -25.469 1.00 0.00 C +ATOM 5313 H VAL 340 -4.839 0.370 -25.451 1.00 0.00 H +ATOM 5314 HA VAL 340 -7.421 0.125 -24.140 1.00 0.00 H +ATOM 5315 HB VAL 340 -6.917 -0.590 -26.489 1.00 0.00 H +ATOM 5316 HG11 VAL 340 -5.557 -3.003 -25.044 1.00 0.00 H +ATOM 5317 HG12 VAL 340 -5.860 -2.798 -26.765 1.00 0.00 H +ATOM 5318 HG13 VAL 340 -4.676 -1.718 -25.981 1.00 0.00 H +ATOM 5319 HG21 VAL 340 -8.390 -2.295 -26.478 1.00 0.00 H +ATOM 5320 HG22 VAL 340 -8.802 -1.342 -25.055 1.00 0.00 H +ATOM 5321 HG23 VAL 340 -8.000 -2.963 -24.902 1.00 0.00 H +ATOM 5322 N LEU 341 -4.982 -1.419 -22.728 1.00 0.00 N +ATOM 5323 CA LEU 341 -4.451 -2.191 -21.578 1.00 0.00 C +ATOM 5324 C LEU 341 -4.907 -1.770 -20.195 1.00 0.00 C +ATOM 5325 O LEU 341 -4.979 -2.651 -19.347 1.00 0.00 O +ATOM 5326 CB LEU 341 -2.864 -2.260 -21.669 1.00 0.00 C +ATOM 5327 CG LEU 341 -2.200 -2.687 -22.980 1.00 0.00 C +ATOM 5328 CD1 LEU 341 -0.678 -2.447 -22.820 1.00 0.00 C +ATOM 5329 CD2 LEU 341 -2.573 -4.051 -23.475 1.00 0.00 C +ATOM 5330 H LEU 341 -4.364 -0.715 -23.115 1.00 0.00 H +ATOM 5331 HA LEU 341 -4.758 -3.228 -21.712 1.00 0.00 H +ATOM 5332 HB2 LEU 341 -2.621 -1.213 -21.489 1.00 0.00 H +ATOM 5333 HB3 LEU 341 -2.516 -2.924 -20.878 1.00 0.00 H +ATOM 5334 HG LEU 341 -2.533 -1.988 -23.747 1.00 0.00 H +ATOM 5335 HD11 LEU 341 -0.321 -2.818 -21.859 1.00 0.00 H +ATOM 5336 HD12 LEU 341 -0.561 -1.378 -22.639 1.00 0.00 H +ATOM 5337 HD13 LEU 341 -0.042 -2.763 -23.646 1.00 0.00 H +ATOM 5338 HD21 LEU 341 -2.105 -4.746 -22.777 1.00 0.00 H +ATOM 5339 HD22 LEU 341 -3.650 -4.216 -23.490 1.00 0.00 H +ATOM 5340 HD23 LEU 341 -2.281 -4.142 -24.521 1.00 0.00 H +ATOM 5341 N LEU 342 -5.440 -0.499 -20.093 1.00 0.00 N +ATOM 5342 CA LEU 342 -5.954 0.025 -18.830 1.00 0.00 C +ATOM 5343 C LEU 342 -7.232 -0.708 -18.430 1.00 0.00 C +ATOM 5344 O LEU 342 -7.712 -0.479 -17.343 1.00 0.00 O +ATOM 5345 CB LEU 342 -6.081 1.590 -18.935 1.00 0.00 C +ATOM 5346 CG LEU 342 -4.758 2.347 -18.930 1.00 0.00 C +ATOM 5347 CD1 LEU 342 -5.136 3.763 -19.307 1.00 0.00 C +ATOM 5348 CD2 LEU 342 -4.010 2.300 -17.607 1.00 0.00 C +ATOM 5349 H LEU 342 -5.438 0.107 -20.905 1.00 0.00 H +ATOM 5350 HA LEU 342 -5.316 -0.203 -17.975 1.00 0.00 H +ATOM 5351 HB2 LEU 342 -6.691 1.841 -19.803 1.00 0.00 H +ATOM 5352 HB3 LEU 342 -6.608 1.879 -18.026 1.00 0.00 H +ATOM 5353 HG LEU 342 -4.216 1.822 -19.717 1.00 0.00 H +ATOM 5354 HD11 LEU 342 -6.117 4.105 -18.978 1.00 0.00 H +ATOM 5355 HD12 LEU 342 -5.095 4.007 -20.369 1.00 0.00 H +ATOM 5356 HD13 LEU 342 -4.493 4.531 -18.877 1.00 0.00 H +ATOM 5357 HD21 LEU 342 -4.607 2.642 -16.762 1.00 0.00 H +ATOM 5358 HD22 LEU 342 -3.704 1.277 -17.386 1.00 0.00 H +ATOM 5359 HD23 LEU 342 -3.124 2.918 -17.748 1.00 0.00 H +ATOM 5360 N ASN 343 -7.832 -1.437 -19.327 1.00 0.00 N +ATOM 5361 CA ASN 343 -9.057 -2.196 -19.026 1.00 0.00 C +ATOM 5362 C ASN 343 -8.773 -3.725 -18.690 1.00 0.00 C +ATOM 5363 O ASN 343 -9.671 -4.525 -18.862 1.00 0.00 O +ATOM 5364 CB ASN 343 -10.051 -2.114 -20.166 1.00 0.00 C +ATOM 5365 CG ASN 343 -10.324 -0.713 -20.669 1.00 0.00 C +ATOM 5366 ND2 ASN 343 -9.516 -0.296 -21.636 1.00 0.00 N +ATOM 5367 OD1 ASN 343 -11.218 0.058 -20.406 1.00 0.00 O +ATOM 5368 H ASN 343 -7.376 -1.522 -20.228 1.00 0.00 H +ATOM 5369 HA ASN 343 -9.558 -1.744 -18.170 1.00 0.00 H +ATOM 5370 HB2 ASN 343 -9.744 -2.824 -20.934 1.00 0.00 H +ATOM 5371 HB3 ASN 343 -11.004 -2.536 -19.846 1.00 0.00 H +ATOM 5372 HD21 ASN 343 -8.807 -0.961 -21.920 1.00 0.00 H +ATOM 5373 HD22 ASN 343 -9.524 0.665 -21.954 1.00 0.00 H +ATOM 5374 N ARG 344 -7.527 -4.099 -18.342 1.00 0.00 N +ATOM 5375 CA ARG 344 -7.234 -5.546 -18.123 1.00 0.00 C +ATOM 5376 C ARG 344 -8.096 -6.206 -17.043 1.00 0.00 C +ATOM 5377 O ARG 344 -8.169 -7.409 -17.049 1.00 0.00 O +ATOM 5378 CB ARG 344 -5.744 -5.640 -17.885 1.00 0.00 C +ATOM 5379 CG ARG 344 -5.228 -7.041 -17.369 1.00 0.00 C +ATOM 5380 CD ARG 344 -3.746 -7.031 -17.220 1.00 0.00 C +ATOM 5381 NE ARG 344 -3.215 -8.333 -16.820 1.00 0.00 N +ATOM 5382 CZ ARG 344 -2.547 -8.585 -15.691 1.00 0.00 C +ATOM 5383 NH1 ARG 344 -2.479 -7.734 -14.662 1.00 0.00 N1+ +ATOM 5384 NH2 ARG 344 -2.065 -9.718 -15.425 1.00 0.00 N +ATOM 5385 H ARG 344 -6.732 -3.488 -18.489 1.00 0.00 H +ATOM 5386 HA ARG 344 -7.393 -6.077 -19.061 1.00 0.00 H +ATOM 5387 HB2 ARG 344 -5.223 -5.428 -18.819 1.00 0.00 H +ATOM 5388 HB3 ARG 344 -5.526 -4.911 -17.105 1.00 0.00 H +ATOM 5389 HG2 ARG 344 -5.649 -7.283 -16.393 1.00 0.00 H +ATOM 5390 HG3 ARG 344 -5.572 -7.805 -18.067 1.00 0.00 H +ATOM 5391 HD2 ARG 344 -3.228 -6.779 -18.145 1.00 0.00 H +ATOM 5392 HD3 ARG 344 -3.398 -6.226 -16.573 1.00 0.00 H +ATOM 5393 HE ARG 344 -3.303 -9.096 -17.477 1.00 0.00 H +ATOM 5394 HH11 ARG 344 -3.101 -6.940 -14.616 1.00 0.00 H +ATOM 5395 HH12 ARG 344 -1.878 -8.030 -13.906 1.00 0.00 H +ATOM 5396 HH21 ARG 344 -1.992 -10.385 -16.180 1.00 0.00 H +ATOM 5397 HH22 ARG 344 -1.593 -9.827 -14.539 1.00 0.00 H +ATOM 5398 N THR 345 -8.770 -5.480 -16.144 1.00 0.00 N +ATOM 5399 CA THR 345 -9.748 -5.916 -15.183 1.00 0.00 C +ATOM 5400 C THR 345 -9.216 -6.989 -14.167 1.00 0.00 C +ATOM 5401 O THR 345 -9.858 -7.822 -13.649 1.00 0.00 O +ATOM 5402 CB THR 345 -11.065 -6.331 -15.851 1.00 0.00 C +ATOM 5403 CG2 THR 345 -12.244 -6.510 -14.896 1.00 0.00 C +ATOM 5404 OG1 THR 345 -11.446 -5.350 -16.725 1.00 0.00 O +ATOM 5405 H THR 345 -8.727 -4.473 -16.237 1.00 0.00 H +ATOM 5406 HA THR 345 -9.992 -5.042 -14.580 1.00 0.00 H +ATOM 5407 HB THR 345 -10.958 -7.217 -16.477 1.00 0.00 H +ATOM 5408 HG1 THR 345 -10.809 -5.048 -17.377 1.00 0.00 H +ATOM 5409 HG21 THR 345 -12.182 -7.352 -14.206 1.00 0.00 H +ATOM 5410 HG22 THR 345 -13.235 -6.435 -15.345 1.00 0.00 H +ATOM 5411 HG23 THR 345 -12.360 -5.723 -14.151 1.00 0.00 H +ATOM 5412 N LEU 346 -7.970 -6.909 -13.707 1.00 0.00 N +ATOM 5413 CA LEU 346 -7.320 -7.752 -12.654 1.00 0.00 C +ATOM 5414 C LEU 346 -6.500 -6.959 -11.620 1.00 0.00 C +ATOM 5415 O LEU 346 -6.006 -5.907 -11.934 1.00 0.00 O +ATOM 5416 CB LEU 346 -6.472 -8.806 -13.363 1.00 0.00 C +ATOM 5417 CG LEU 346 -7.315 -9.807 -14.229 1.00 0.00 C +ATOM 5418 CD1 LEU 346 -6.352 -10.547 -15.148 1.00 0.00 C +ATOM 5419 CD2 LEU 346 -8.253 -10.732 -13.455 1.00 0.00 C +ATOM 5420 H LEU 346 -7.384 -6.168 -14.074 1.00 0.00 H +ATOM 5421 HA LEU 346 -8.096 -8.337 -12.162 1.00 0.00 H +ATOM 5422 HB2 LEU 346 -5.713 -8.303 -13.961 1.00 0.00 H +ATOM 5423 HB3 LEU 346 -5.925 -9.488 -12.712 1.00 0.00 H +ATOM 5424 HG LEU 346 -7.951 -9.163 -14.836 1.00 0.00 H +ATOM 5425 HD11 LEU 346 -5.779 -9.755 -15.632 1.00 0.00 H +ATOM 5426 HD12 LEU 346 -7.030 -11.202 -15.693 1.00 0.00 H +ATOM 5427 HD13 LEU 346 -5.727 -11.180 -14.517 1.00 0.00 H +ATOM 5428 HD21 LEU 346 -7.757 -11.530 -12.903 1.00 0.00 H +ATOM 5429 HD22 LEU 346 -8.886 -10.121 -12.812 1.00 0.00 H +ATOM 5430 HD23 LEU 346 -8.934 -11.176 -14.181 1.00 0.00 H +ATOM 5431 N ASN 347 -6.490 -7.399 -10.398 1.00 0.00 N +ATOM 5432 CA ASN 347 -5.563 -6.923 -9.340 1.00 0.00 C +ATOM 5433 C ASN 347 -4.114 -7.438 -9.490 1.00 0.00 C +ATOM 5434 O ASN 347 -3.963 -8.579 -9.889 1.00 0.00 O +ATOM 5435 CB ASN 347 -6.129 -7.244 -7.972 1.00 0.00 C +ATOM 5436 CG ASN 347 -7.323 -6.462 -7.647 1.00 0.00 C +ATOM 5437 ND2 ASN 347 -7.821 -6.656 -6.480 1.00 0.00 N +ATOM 5438 OD1 ASN 347 -7.916 -5.698 -8.385 1.00 0.00 O +ATOM 5439 H ASN 347 -7.083 -8.200 -10.216 1.00 0.00 H +ATOM 5440 HA ASN 347 -5.534 -5.840 -9.459 1.00 0.00 H +ATOM 5441 HB2 ASN 347 -6.325 -8.313 -7.878 1.00 0.00 H +ATOM 5442 HB3 ASN 347 -5.396 -6.905 -7.240 1.00 0.00 H +ATOM 5443 HD21 ASN 347 -7.389 -7.308 -5.836 1.00 0.00 H +ATOM 5444 HD22 ASN 347 -8.693 -6.209 -6.224 1.00 0.00 H +ATOM 5445 N PHE 348 -3.132 -6.620 -9.146 1.00 0.00 N +ATOM 5446 CA PHE 348 -1.779 -7.076 -9.274 1.00 0.00 C +ATOM 5447 C PHE 348 -1.414 -8.113 -8.252 1.00 0.00 C +ATOM 5448 O PHE 348 -1.759 -7.961 -7.100 1.00 0.00 O +ATOM 5449 CB PHE 348 -0.856 -5.853 -9.144 1.00 0.00 C +ATOM 5450 CG PHE 348 -1.010 -4.728 -10.209 1.00 0.00 C +ATOM 5451 CD1 PHE 348 -1.118 -5.091 -11.540 1.00 0.00 C +ATOM 5452 CD2 PHE 348 -0.792 -3.401 -9.814 1.00 0.00 C +ATOM 5453 CE1 PHE 348 -0.904 -4.139 -12.532 1.00 0.00 C +ATOM 5454 CE2 PHE 348 -0.620 -2.399 -10.812 1.00 0.00 C +ATOM 5455 CZ PHE 348 -0.613 -2.833 -12.177 1.00 0.00 C +ATOM 5456 H PHE 348 -3.329 -5.632 -9.039 1.00 0.00 H +ATOM 5457 HA PHE 348 -1.602 -7.513 -10.256 1.00 0.00 H +ATOM 5458 HB2 PHE 348 -0.872 -5.480 -8.119 1.00 0.00 H +ATOM 5459 HB3 PHE 348 0.133 -6.292 -9.277 1.00 0.00 H +ATOM 5460 HD1 PHE 348 -1.099 -6.129 -11.837 1.00 0.00 H +ATOM 5461 HD2 PHE 348 -0.587 -3.211 -8.771 1.00 0.00 H +ATOM 5462 HE1 PHE 348 -0.875 -4.600 -13.509 1.00 0.00 H +ATOM 5463 HE2 PHE 348 -0.413 -1.366 -10.575 1.00 0.00 H +ATOM 5464 HZ PHE 348 -0.419 -2.094 -12.940 1.00 0.00 H +ATOM 5465 N GLU 349 -0.668 -9.134 -8.591 1.00 0.00 N +ATOM 5466 CA GLU 349 -0.078 -10.073 -7.553 1.00 0.00 C +ATOM 5467 C GLU 349 0.984 -9.481 -6.657 1.00 0.00 C +ATOM 5468 O GLU 349 1.530 -8.501 -7.080 1.00 0.00 O +ATOM 5469 CB GLU 349 0.358 -11.394 -8.238 1.00 0.00 C +ATOM 5470 CG GLU 349 1.402 -11.493 -9.283 1.00 0.00 C +ATOM 5471 CD GLU 349 1.142 -10.802 -10.581 1.00 0.00 C +ATOM 5472 OE1 GLU 349 2.075 -10.449 -11.391 1.00 0.00 O +ATOM 5473 OE2 GLU 349 -0.052 -10.563 -10.962 1.00 0.00 O1- +ATOM 5474 H GLU 349 -0.645 -9.436 -9.557 1.00 0.00 H +ATOM 5475 HA GLU 349 -0.875 -10.380 -6.875 1.00 0.00 H +ATOM 5476 HB2 GLU 349 0.648 -12.090 -7.451 1.00 0.00 H +ATOM 5477 HB3 GLU 349 -0.521 -11.858 -8.686 1.00 0.00 H +ATOM 5478 HG2 GLU 349 2.270 -10.973 -8.879 1.00 0.00 H +ATOM 5479 HG3 GLU 349 1.726 -12.499 -9.548 1.00 0.00 H +ATOM 5480 N MET 350 1.395 -10.031 -5.444 1.00 0.00 N +ATOM 5481 CA MET 350 2.187 -9.370 -4.381 1.00 0.00 C +ATOM 5482 C MET 350 2.670 -10.445 -3.388 1.00 0.00 C +ATOM 5483 O MET 350 2.019 -11.479 -3.237 1.00 0.00 O +ATOM 5484 CB MET 350 1.244 -8.433 -3.647 1.00 0.00 C +ATOM 5485 CG MET 350 2.036 -7.513 -2.624 1.00 0.00 C +ATOM 5486 SD MET 350 1.138 -6.121 -1.880 1.00 0.00 S +ATOM 5487 CE MET 350 -0.158 -6.999 -0.923 1.00 0.00 C +ATOM 5488 H MET 350 0.877 -10.856 -5.167 1.00 0.00 H +ATOM 5489 HA MET 350 3.051 -8.906 -4.858 1.00 0.00 H +ATOM 5490 HB2 MET 350 0.903 -7.745 -4.420 1.00 0.00 H +ATOM 5491 HB3 MET 350 0.426 -8.985 -3.184 1.00 0.00 H +ATOM 5492 HG2 MET 350 2.425 -8.106 -1.796 1.00 0.00 H +ATOM 5493 HG3 MET 350 2.869 -7.175 -3.240 1.00 0.00 H +ATOM 5494 HE1 MET 350 0.067 -8.069 -1.014 1.00 0.00 H +ATOM 5495 HE2 MET 350 -0.277 -6.624 0.101 1.00 0.00 H +ATOM 5496 HE3 MET 350 -1.134 -6.725 -1.342 1.00 0.00 H +ATOM 5497 N LYS 351 3.831 -10.304 -2.767 1.00 0.00 N +ATOM 5498 CA LYS 351 4.395 -11.249 -1.726 1.00 0.00 C +ATOM 5499 C LYS 351 3.642 -10.996 -0.408 1.00 0.00 C +ATOM 5500 O LYS 351 2.837 -10.090 -0.442 1.00 0.00 O +ATOM 5501 CB LYS 351 5.808 -10.893 -1.509 1.00 0.00 C +ATOM 5502 CG LYS 351 6.689 -11.479 -2.611 1.00 0.00 C +ATOM 5503 CD LYS 351 8.177 -11.150 -2.426 1.00 0.00 C +ATOM 5504 CE LYS 351 8.915 -12.070 -1.443 1.00 0.00 C +ATOM 5505 NZ LYS 351 10.377 -11.769 -1.624 1.00 0.00 N1+ +ATOM 5506 H LYS 351 4.186 -9.362 -2.882 1.00 0.00 H +ATOM 5507 HA LYS 351 4.248 -12.270 -2.078 1.00 0.00 H +ATOM 5508 HB2 LYS 351 5.966 -9.822 -1.388 1.00 0.00 H +ATOM 5509 HB3 LYS 351 6.185 -11.255 -0.553 1.00 0.00 H +ATOM 5510 HG2 LYS 351 6.585 -12.564 -2.618 1.00 0.00 H +ATOM 5511 HG3 LYS 351 6.244 -11.027 -3.498 1.00 0.00 H +ATOM 5512 HD2 LYS 351 8.590 -11.328 -3.419 1.00 0.00 H +ATOM 5513 HD3 LYS 351 8.142 -10.113 -2.091 1.00 0.00 H +ATOM 5514 HE2 LYS 351 8.512 -11.916 -0.442 1.00 0.00 H +ATOM 5515 HE3 LYS 351 8.612 -13.089 -1.682 1.00 0.00 H +ATOM 5516 HZ1 LYS 351 10.937 -12.407 -1.077 1.00 0.00 H +ATOM 5517 HZ2 LYS 351 10.565 -10.785 -1.495 1.00 0.00 H +ATOM 5518 HZ3 LYS 351 10.607 -11.983 -2.583 1.00 0.00 H +ATOM 5519 N ALA 352 3.979 -11.719 0.703 1.00 0.00 N +ATOM 5520 CA ALA 352 3.487 -11.299 1.934 1.00 0.00 C +ATOM 5521 C ALA 352 3.989 -9.881 2.346 1.00 0.00 C +ATOM 5522 O ALA 352 5.093 -9.490 1.955 1.00 0.00 O +ATOM 5523 CB ALA 352 3.648 -12.437 2.966 1.00 0.00 C +ATOM 5524 H ALA 352 4.764 -12.358 0.749 1.00 0.00 H +ATOM 5525 HA ALA 352 2.403 -11.200 1.877 1.00 0.00 H +ATOM 5526 HB1 ALA 352 3.437 -13.386 2.475 1.00 0.00 H +ATOM 5527 HB2 ALA 352 2.972 -12.333 3.815 1.00 0.00 H +ATOM 5528 HB3 ALA 352 4.672 -12.519 3.333 1.00 0.00 H +ATOM 5529 N PHE 353 3.179 -9.157 3.090 1.00 0.00 N +ATOM 5530 CA PHE 353 3.323 -7.692 3.239 1.00 0.00 C +ATOM 5531 C PHE 353 2.802 -7.004 4.488 1.00 0.00 C +ATOM 5532 O PHE 353 1.824 -7.454 5.105 1.00 0.00 O +ATOM 5533 CB PHE 353 2.698 -7.059 1.951 1.00 0.00 C +ATOM 5534 CG PHE 353 2.998 -5.583 1.705 1.00 0.00 C +ATOM 5535 CD1 PHE 353 2.043 -4.585 1.947 1.00 0.00 C +ATOM 5536 CD2 PHE 353 4.320 -5.178 1.424 1.00 0.00 C +ATOM 5537 CE1 PHE 353 2.362 -3.216 1.796 1.00 0.00 C +ATOM 5538 CE2 PHE 353 4.673 -3.796 1.318 1.00 0.00 C +ATOM 5539 CZ PHE 353 3.699 -2.812 1.509 1.00 0.00 C +ATOM 5540 H PHE 353 2.306 -9.646 3.252 1.00 0.00 H +ATOM 5541 HA PHE 353 4.377 -7.465 3.400 1.00 0.00 H +ATOM 5542 HB2 PHE 353 3.081 -7.627 1.103 1.00 0.00 H +ATOM 5543 HB3 PHE 353 1.641 -7.323 1.912 1.00 0.00 H +ATOM 5544 HD1 PHE 353 1.020 -4.882 2.127 1.00 0.00 H +ATOM 5545 HD2 PHE 353 5.009 -6.007 1.366 1.00 0.00 H +ATOM 5546 HE1 PHE 353 1.623 -2.435 1.901 1.00 0.00 H +ATOM 5547 HE2 PHE 353 5.695 -3.458 1.224 1.00 0.00 H +ATOM 5548 HZ PHE 353 3.852 -1.752 1.373 1.00 0.00 H +ATOM 5549 N LYS 354 3.408 -5.802 4.770 1.00 0.00 N +ATOM 5550 CA LYS 354 2.898 -4.689 5.661 1.00 0.00 C +ATOM 5551 C LYS 354 3.404 -3.311 5.145 1.00 0.00 C +ATOM 5552 O LYS 354 4.579 -3.012 5.259 1.00 0.00 O +ATOM 5553 CB LYS 354 3.432 -4.951 7.085 1.00 0.00 C +ATOM 5554 CG LYS 354 2.781 -4.080 8.206 1.00 0.00 C +ATOM 5555 CD LYS 354 1.225 -4.199 8.214 1.00 0.00 C +ATOM 5556 CE LYS 354 0.798 -3.077 9.277 1.00 0.00 C +ATOM 5557 NZ LYS 354 -0.414 -2.262 8.742 1.00 0.00 N1+ +ATOM 5558 H LYS 354 4.193 -5.533 4.188 1.00 0.00 H +ATOM 5559 HA LYS 354 1.810 -4.754 5.655 1.00 0.00 H +ATOM 5560 HB2 LYS 354 3.096 -5.975 7.244 1.00 0.00 H +ATOM 5561 HB3 LYS 354 4.522 -4.937 7.095 1.00 0.00 H +ATOM 5562 HG2 LYS 354 3.266 -4.268 9.164 1.00 0.00 H +ATOM 5563 HG3 LYS 354 3.089 -3.052 8.010 1.00 0.00 H +ATOM 5564 HD2 LYS 354 0.884 -4.017 7.194 1.00 0.00 H +ATOM 5565 HD3 LYS 354 0.928 -5.107 8.739 1.00 0.00 H +ATOM 5566 HE2 LYS 354 0.523 -3.535 10.227 1.00 0.00 H +ATOM 5567 HE3 LYS 354 1.577 -2.332 9.440 1.00 0.00 H +ATOM 5568 HZ1 LYS 354 -0.163 -1.609 8.013 1.00 0.00 H +ATOM 5569 HZ2 LYS 354 -0.809 -1.763 9.526 1.00 0.00 H +ATOM 5570 HZ3 LYS 354 -1.154 -2.884 8.449 1.00 0.00 H +ATOM 5571 N LEU 355 2.446 -2.403 4.714 1.00 0.00 N +ATOM 5572 CA LEU 355 2.579 -0.910 4.822 1.00 0.00 C +ATOM 5573 C LEU 355 2.284 -0.430 6.267 1.00 0.00 C +ATOM 5574 O LEU 355 1.498 -0.984 7.000 1.00 0.00 O +ATOM 5575 CB LEU 355 1.688 -0.367 3.689 1.00 0.00 C +ATOM 5576 CG LEU 355 1.307 1.098 3.653 1.00 0.00 C +ATOM 5577 CD1 LEU 355 2.542 1.865 3.005 1.00 0.00 C +ATOM 5578 CD2 LEU 355 0.144 1.305 2.666 1.00 0.00 C +ATOM 5579 H LEU 355 1.474 -2.688 4.743 1.00 0.00 H +ATOM 5580 HA LEU 355 3.624 -0.744 4.557 1.00 0.00 H +ATOM 5581 HB2 LEU 355 2.215 -0.507 2.745 1.00 0.00 H +ATOM 5582 HB3 LEU 355 0.775 -0.962 3.666 1.00 0.00 H +ATOM 5583 HG LEU 355 1.031 1.490 4.632 1.00 0.00 H +ATOM 5584 HD11 LEU 355 3.476 1.527 3.453 1.00 0.00 H +ATOM 5585 HD12 LEU 355 2.612 2.946 3.125 1.00 0.00 H +ATOM 5586 HD13 LEU 355 2.736 1.512 1.992 1.00 0.00 H +ATOM 5587 HD21 LEU 355 0.298 0.802 1.712 1.00 0.00 H +ATOM 5588 HD22 LEU 355 -0.719 0.931 3.217 1.00 0.00 H +ATOM 5589 HD23 LEU 355 0.185 2.363 2.407 1.00 0.00 H +ATOM 5590 N ARG 356 2.965 0.650 6.615 1.00 0.00 N +ATOM 5591 CA ARG 356 2.589 1.752 7.603 1.00 0.00 C +ATOM 5592 C ARG 356 2.902 3.141 7.101 1.00 0.00 C +ATOM 5593 O ARG 356 3.694 3.381 6.227 1.00 0.00 O +ATOM 5594 CB ARG 356 3.178 1.426 9.018 1.00 0.00 C +ATOM 5595 CG ARG 356 2.830 0.016 9.515 1.00 0.00 C +ATOM 5596 CD ARG 356 2.936 -0.154 11.081 1.00 0.00 C +ATOM 5597 NE ARG 356 1.866 0.587 11.817 1.00 0.00 N +ATOM 5598 CZ ARG 356 1.785 0.783 13.130 1.00 0.00 C +ATOM 5599 NH1 ARG 356 2.728 0.324 13.918 1.00 0.00 N1+ +ATOM 5600 NH2 ARG 356 0.741 1.473 13.453 1.00 0.00 N +ATOM 5601 H ARG 356 3.740 0.893 6.009 1.00 0.00 H +ATOM 5602 HA ARG 356 1.513 1.604 7.693 1.00 0.00 H +ATOM 5603 HB2 ARG 356 4.258 1.573 9.042 1.00 0.00 H +ATOM 5604 HB3 ARG 356 2.707 2.118 9.716 1.00 0.00 H +ATOM 5605 HG2 ARG 356 1.787 -0.173 9.261 1.00 0.00 H +ATOM 5606 HG3 ARG 356 3.395 -0.724 8.951 1.00 0.00 H +ATOM 5607 HD2 ARG 356 2.697 -1.179 11.363 1.00 0.00 H +ATOM 5608 HD3 ARG 356 3.938 0.144 11.390 1.00 0.00 H +ATOM 5609 HE ARG 356 1.076 0.966 11.315 1.00 0.00 H +ATOM 5610 HH11 ARG 356 3.347 -0.304 13.426 1.00 0.00 H +ATOM 5611 HH12 ARG 356 2.646 0.414 14.921 1.00 0.00 H +ATOM 5612 HH21 ARG 356 0.081 1.677 12.716 1.00 0.00 H +ATOM 5613 HH22 ARG 356 0.651 1.762 14.417 1.00 0.00 H +ATOM 5614 N SER 357 2.231 4.159 7.673 1.00 0.00 N +ATOM 5615 CA SER 357 2.256 5.569 7.176 1.00 0.00 C +ATOM 5616 C SER 357 1.946 6.612 8.204 1.00 0.00 C +ATOM 5617 O SER 357 1.159 6.380 9.100 1.00 0.00 O +ATOM 5618 CB SER 357 1.312 5.657 5.979 1.00 0.00 C +ATOM 5619 OG SER 357 0.015 5.497 6.397 1.00 0.00 O +ATOM 5620 H SER 357 1.609 3.984 8.454 1.00 0.00 H +ATOM 5621 HA SER 357 3.269 5.781 6.834 1.00 0.00 H +ATOM 5622 HB2 SER 357 1.485 6.650 5.564 1.00 0.00 H +ATOM 5623 HB3 SER 357 1.638 4.954 5.214 1.00 0.00 H +ATOM 5624 HG SER 357 -0.028 4.562 6.609 1.00 0.00 H +ATOM 5625 N ASP 358 2.563 7.792 8.092 1.00 0.00 N +ATOM 5626 CA ASP 358 2.348 9.003 8.931 1.00 0.00 C +ATOM 5627 C ASP 358 2.029 10.308 8.113 1.00 0.00 C +ATOM 5628 O ASP 358 2.184 10.288 6.891 1.00 0.00 O +ATOM 5629 CB ASP 358 3.536 9.254 9.827 1.00 0.00 C +ATOM 5630 CG ASP 358 3.594 8.277 10.980 1.00 0.00 C +ATOM 5631 OD1 ASP 358 2.583 8.258 11.743 1.00 0.00 O +ATOM 5632 OD2 ASP 358 4.735 7.894 11.334 1.00 0.00 O1- +ATOM 5633 H ASP 358 3.284 7.787 7.380 1.00 0.00 H +ATOM 5634 HA ASP 358 1.464 8.830 9.546 1.00 0.00 H +ATOM 5635 HB2 ASP 358 4.444 9.164 9.231 1.00 0.00 H +ATOM 5636 HB3 ASP 358 3.543 10.291 10.165 1.00 0.00 H +ATOM 5637 N TYR 359 1.839 11.428 8.750 1.00 0.00 N +ATOM 5638 CA TYR 359 2.084 12.798 8.228 1.00 0.00 C +ATOM 5639 C TYR 359 3.076 13.521 9.163 1.00 0.00 C +ATOM 5640 O TYR 359 2.999 13.399 10.339 1.00 0.00 O +ATOM 5641 CB TYR 359 0.732 13.579 8.291 1.00 0.00 C +ATOM 5642 CG TYR 359 -0.258 13.103 7.280 1.00 0.00 C +ATOM 5643 CD1 TYR 359 -1.152 12.069 7.636 1.00 0.00 C +ATOM 5644 CD2 TYR 359 -0.266 13.716 6.027 1.00 0.00 C +ATOM 5645 CE1 TYR 359 -2.115 11.722 6.677 1.00 0.00 C +ATOM 5646 CE2 TYR 359 -1.131 13.324 5.043 1.00 0.00 C +ATOM 5647 CZ TYR 359 -2.096 12.272 5.340 1.00 0.00 C +ATOM 5648 OH TYR 359 -2.952 11.835 4.370 1.00 0.00 O +ATOM 5649 H TYR 359 1.705 11.432 9.754 1.00 0.00 H +ATOM 5650 HA TYR 359 2.567 12.742 7.253 1.00 0.00 H +ATOM 5651 HB2 TYR 359 0.256 13.629 9.270 1.00 0.00 H +ATOM 5652 HB3 TYR 359 1.121 14.574 8.076 1.00 0.00 H +ATOM 5653 HD1 TYR 359 -1.103 11.676 8.641 1.00 0.00 H +ATOM 5654 HD2 TYR 359 0.544 14.379 5.764 1.00 0.00 H +ATOM 5655 HE1 TYR 359 -2.809 10.921 6.887 1.00 0.00 H +ATOM 5656 HE2 TYR 359 -1.145 13.726 4.040 1.00 0.00 H +ATOM 5657 HH TYR 359 -2.788 10.895 4.262 1.00 0.00 H +ATOM 5658 N VAL 360 3.839 14.361 8.519 1.00 0.00 N +ATOM 5659 CA VAL 360 4.853 15.146 9.128 1.00 0.00 C +ATOM 5660 C VAL 360 4.484 16.684 8.905 1.00 0.00 C +ATOM 5661 O VAL 360 4.577 17.180 7.814 1.00 0.00 O +ATOM 5662 CB VAL 360 6.191 14.733 8.623 1.00 0.00 C +ATOM 5663 CG1 VAL 360 7.301 15.503 9.464 1.00 0.00 C +ATOM 5664 CG2 VAL 360 6.348 13.224 8.853 1.00 0.00 C +ATOM 5665 H VAL 360 3.820 14.369 7.507 1.00 0.00 H +ATOM 5666 HA VAL 360 4.825 14.837 10.173 1.00 0.00 H +ATOM 5667 HB VAL 360 6.226 15.093 7.595 1.00 0.00 H +ATOM 5668 HG11 VAL 360 8.296 15.202 9.136 1.00 0.00 H +ATOM 5669 HG12 VAL 360 7.040 16.555 9.345 1.00 0.00 H +ATOM 5670 HG13 VAL 360 7.299 15.282 10.531 1.00 0.00 H +ATOM 5671 HG21 VAL 360 5.715 12.637 8.187 1.00 0.00 H +ATOM 5672 HG22 VAL 360 5.983 12.984 9.852 1.00 0.00 H +ATOM 5673 HG23 VAL 360 7.394 12.928 8.781 1.00 0.00 H +ATOM 5674 N GLN 361 4.184 17.409 10.003 1.00 0.00 N +ATOM 5675 CA GLN 361 3.834 18.846 9.973 1.00 0.00 C +ATOM 5676 C GLN 361 5.112 19.744 9.992 1.00 0.00 C +ATOM 5677 O GLN 361 5.210 20.767 9.326 1.00 0.00 O +ATOM 5678 CB GLN 361 2.965 19.174 11.221 1.00 0.00 C +ATOM 5679 CG GLN 361 1.912 18.215 11.574 1.00 0.00 C +ATOM 5680 CD GLN 361 0.885 17.729 10.497 1.00 0.00 C +ATOM 5681 NE2 GLN 361 -0.258 17.357 10.972 1.00 0.00 N +ATOM 5682 OE1 GLN 361 1.059 17.581 9.310 1.00 0.00 O +ATOM 5683 H GLN 361 4.324 17.002 10.920 1.00 0.00 H +ATOM 5684 HA GLN 361 3.391 19.087 9.007 1.00 0.00 H +ATOM 5685 HB2 GLN 361 3.670 19.288 12.045 1.00 0.00 H +ATOM 5686 HB3 GLN 361 2.421 20.109 11.084 1.00 0.00 H +ATOM 5687 HG2 GLN 361 2.499 17.326 11.800 1.00 0.00 H +ATOM 5688 HG3 GLN 361 1.474 18.599 12.495 1.00 0.00 H +ATOM 5689 HE21 GLN 361 -0.917 17.013 10.284 1.00 0.00 H +ATOM 5690 HE22 GLN 361 -0.468 17.342 11.963 1.00 0.00 H +ATOM 5691 N LYS 362 6.176 19.309 10.645 1.00 0.00 N +ATOM 5692 CA LYS 362 7.478 19.945 10.939 1.00 0.00 C +ATOM 5693 C LYS 362 8.655 19.070 10.522 1.00 0.00 C +ATOM 5694 O LYS 362 8.583 17.918 10.892 1.00 0.00 O +ATOM 5695 CB LYS 362 7.627 20.418 12.386 1.00 0.00 C +ATOM 5696 CG LYS 362 6.757 21.658 12.691 1.00 0.00 C +ATOM 5697 CD LYS 362 6.720 21.901 14.232 1.00 0.00 C +ATOM 5698 CE LYS 362 5.987 23.243 14.251 1.00 0.00 C +ATOM 5699 NZ LYS 362 5.869 23.850 15.590 1.00 0.00 N1+ +ATOM 5700 H LYS 362 6.128 18.382 11.052 1.00 0.00 H +ATOM 5701 HA LYS 362 7.519 20.918 10.449 1.00 0.00 H +ATOM 5702 HB2 LYS 362 7.234 19.672 13.077 1.00 0.00 H +ATOM 5703 HB3 LYS 362 8.651 20.643 12.684 1.00 0.00 H +ATOM 5704 HG2 LYS 362 7.068 22.550 12.146 1.00 0.00 H +ATOM 5705 HG3 LYS 362 5.737 21.401 12.405 1.00 0.00 H +ATOM 5706 HD2 LYS 362 6.095 21.185 14.767 1.00 0.00 H +ATOM 5707 HD3 LYS 362 7.708 21.821 14.684 1.00 0.00 H +ATOM 5708 HE2 LYS 362 6.512 23.964 13.623 1.00 0.00 H +ATOM 5709 HE3 LYS 362 4.967 23.128 13.886 1.00 0.00 H +ATOM 5710 HZ1 LYS 362 5.702 24.832 15.423 1.00 0.00 H +ATOM 5711 HZ2 LYS 362 6.611 23.793 16.273 1.00 0.00 H +ATOM 5712 HZ3 LYS 362 4.997 23.598 16.033 1.00 0.00 H +ATOM 5713 N PRO 363 9.701 19.439 9.795 1.00 0.00 N +ATOM 5714 CA PRO 363 10.756 18.623 9.230 1.00 0.00 C +ATOM 5715 C PRO 363 11.456 17.660 10.200 1.00 0.00 C +ATOM 5716 O PRO 363 11.610 17.849 11.381 1.00 0.00 O +ATOM 5717 CB PRO 363 11.821 19.602 8.608 1.00 0.00 C +ATOM 5718 CG PRO 363 11.648 20.811 9.426 1.00 0.00 C +ATOM 5719 CD PRO 363 10.087 20.765 9.633 1.00 0.00 C +ATOM 5720 HA PRO 363 10.387 17.954 8.453 1.00 0.00 H +ATOM 5721 HB2 PRO 363 12.805 19.205 8.854 1.00 0.00 H +ATOM 5722 HB3 PRO 363 11.526 19.818 7.582 1.00 0.00 H +ATOM 5723 HG2 PRO 363 12.249 20.629 10.317 1.00 0.00 H +ATOM 5724 HG3 PRO 363 11.938 21.767 8.989 1.00 0.00 H +ATOM 5725 HD2 PRO 363 9.810 21.161 10.617 1.00 0.00 H +ATOM 5726 HD3 PRO 363 9.448 21.207 8.858 1.00 0.00 H +ATOM 5727 N ILE 364 11.885 16.530 9.558 1.00 0.00 N +ATOM 5728 CA ILE 364 12.666 15.486 10.274 1.00 0.00 C +ATOM 5729 C ILE 364 14.044 16.113 10.474 1.00 0.00 C +ATOM 5730 O ILE 364 14.644 16.565 9.510 1.00 0.00 O +ATOM 5731 CB ILE 364 12.865 14.258 9.346 1.00 0.00 C +ATOM 5732 CG1 ILE 364 11.579 13.439 9.055 1.00 0.00 C +ATOM 5733 CG2 ILE 364 13.842 13.289 10.105 1.00 0.00 C +ATOM 5734 CD1 ILE 364 11.552 12.590 7.785 1.00 0.00 C +ATOM 5735 H ILE 364 11.794 16.491 8.550 1.00 0.00 H +ATOM 5736 HA ILE 364 12.252 15.273 11.259 1.00 0.00 H +ATOM 5737 HB ILE 364 13.316 14.500 8.384 1.00 0.00 H +ATOM 5738 HG12 ILE 364 11.131 12.966 9.929 1.00 0.00 H +ATOM 5739 HG13 ILE 364 10.834 14.179 8.760 1.00 0.00 H +ATOM 5740 HG21 ILE 364 13.390 12.972 11.045 1.00 0.00 H +ATOM 5741 HG22 ILE 364 14.835 13.714 10.247 1.00 0.00 H +ATOM 5742 HG23 ILE 364 14.090 12.406 9.517 1.00 0.00 H +ATOM 5743 HD11 ILE 364 10.699 11.912 7.739 1.00 0.00 H +ATOM 5744 HD12 ILE 364 12.387 11.924 7.567 1.00 0.00 H +ATOM 5745 HD13 ILE 364 11.406 13.236 6.920 1.00 0.00 H +ATOM 5746 N PRO 365 14.617 16.101 11.674 1.00 0.00 N +ATOM 5747 CA PRO 365 16.016 16.470 11.852 1.00 0.00 C +ATOM 5748 C PRO 365 17.039 15.655 11.132 1.00 0.00 C +ATOM 5749 O PRO 365 16.895 14.490 11.117 1.00 0.00 O +ATOM 5750 CB PRO 365 16.278 16.379 13.415 1.00 0.00 C +ATOM 5751 CG PRO 365 14.882 16.686 13.960 1.00 0.00 C +ATOM 5752 CD PRO 365 13.987 15.875 12.934 1.00 0.00 C +ATOM 5753 HA PRO 365 16.110 17.534 11.638 1.00 0.00 H +ATOM 5754 HB2 PRO 365 16.667 15.421 13.759 1.00 0.00 H +ATOM 5755 HB3 PRO 365 16.959 17.166 13.739 1.00 0.00 H +ATOM 5756 HG2 PRO 365 14.880 16.314 14.984 1.00 0.00 H +ATOM 5757 HG3 PRO 365 14.667 17.755 13.986 1.00 0.00 H +ATOM 5758 HD2 PRO 365 14.020 14.809 13.191 1.00 0.00 H +ATOM 5759 HD3 PRO 365 12.965 16.270 12.881 1.00 0.00 H +ATOM 5760 N ASP 366 18.226 16.123 10.919 1.00 0.00 N +ATOM 5761 CA ASP 366 19.288 15.266 10.359 1.00 0.00 C +ATOM 5762 C ASP 366 19.862 14.290 11.374 1.00 0.00 C +ATOM 5763 O ASP 366 20.213 13.182 11.018 1.00 0.00 O +ATOM 5764 CB ASP 366 20.312 16.157 9.656 1.00 0.00 C +ATOM 5765 CG ASP 366 19.876 17.218 8.624 1.00 0.00 C +ATOM 5766 OD1 ASP 366 18.672 17.274 8.243 1.00 0.00 O +ATOM 5767 OD2 ASP 366 20.733 17.895 8.072 1.00 0.00 O1- +ATOM 5768 H ASP 366 18.384 17.115 11.049 1.00 0.00 H +ATOM 5769 HA ASP 366 18.804 14.716 9.552 1.00 0.00 H +ATOM 5770 HB2 ASP 366 20.683 16.698 10.526 1.00 0.00 H +ATOM 5771 HB3 ASP 366 21.172 15.533 9.413 1.00 0.00 H +ATOM 5772 N ASP 367 19.707 14.618 12.657 1.00 0.00 N +ATOM 5773 CA ASP 367 20.062 13.700 13.741 1.00 0.00 C +ATOM 5774 C ASP 367 19.097 12.513 13.999 1.00 0.00 C +ATOM 5775 O ASP 367 19.434 11.473 14.511 1.00 0.00 O +ATOM 5776 CB ASP 367 20.184 14.651 15.001 1.00 0.00 C +ATOM 5777 CG ASP 367 21.247 15.776 15.001 1.00 0.00 C +ATOM 5778 OD1 ASP 367 20.970 16.978 15.293 1.00 0.00 O +ATOM 5779 OD2 ASP 367 22.460 15.501 14.907 1.00 0.00 O1- +ATOM 5780 H ASP 367 19.457 15.574 12.880 1.00 0.00 H +ATOM 5781 HA ASP 367 21.020 13.211 13.566 1.00 0.00 H +ATOM 5782 HB2 ASP 367 19.227 15.160 15.121 1.00 0.00 H +ATOM 5783 HB3 ASP 367 20.236 14.170 15.978 1.00 0.00 H +ATOM 5784 N VAL 368 17.845 12.648 13.604 1.00 0.00 N +ATOM 5785 CA VAL 368 16.682 11.697 13.536 1.00 0.00 C +ATOM 5786 C VAL 368 16.623 11.104 12.131 1.00 0.00 C +ATOM 5787 O VAL 368 16.425 9.964 12.097 1.00 0.00 O +ATOM 5788 CB VAL 368 15.328 12.491 13.749 1.00 0.00 C +ATOM 5789 CG1 VAL 368 14.062 11.602 13.572 1.00 0.00 C +ATOM 5790 CG2 VAL 368 15.300 13.056 15.190 1.00 0.00 C +ATOM 5791 H VAL 368 17.770 13.436 12.972 1.00 0.00 H +ATOM 5792 HA VAL 368 16.818 10.867 14.229 1.00 0.00 H +ATOM 5793 HB VAL 368 15.313 13.296 13.015 1.00 0.00 H +ATOM 5794 HG11 VAL 368 13.991 10.731 14.224 1.00 0.00 H +ATOM 5795 HG12 VAL 368 13.199 12.268 13.606 1.00 0.00 H +ATOM 5796 HG13 VAL 368 14.121 11.174 12.571 1.00 0.00 H +ATOM 5797 HG21 VAL 368 15.294 12.327 16.000 1.00 0.00 H +ATOM 5798 HG22 VAL 368 14.356 13.574 15.358 1.00 0.00 H +ATOM 5799 HG23 VAL 368 16.079 13.812 15.287 1.00 0.00 H +ATOM 5800 N LEU 369 17.017 11.786 11.083 1.00 0.00 N +ATOM 5801 CA LEU 369 17.018 11.286 9.640 1.00 0.00 C +ATOM 5802 C LEU 369 18.157 10.225 9.643 1.00 0.00 C +ATOM 5803 O LEU 369 18.029 9.155 9.080 1.00 0.00 O +ATOM 5804 CB LEU 369 17.365 12.369 8.584 1.00 0.00 C +ATOM 5805 CG LEU 369 17.290 11.827 7.124 1.00 0.00 C +ATOM 5806 CD1 LEU 369 15.835 11.887 6.631 1.00 0.00 C +ATOM 5807 CD2 LEU 369 18.140 12.732 6.240 1.00 0.00 C +ATOM 5808 H LEU 369 17.141 12.786 11.189 1.00 0.00 H +ATOM 5809 HA LEU 369 16.066 10.817 9.388 1.00 0.00 H +ATOM 5810 HB2 LEU 369 16.590 13.119 8.746 1.00 0.00 H +ATOM 5811 HB3 LEU 369 18.326 12.863 8.729 1.00 0.00 H +ATOM 5812 HG LEU 369 17.658 10.801 7.147 1.00 0.00 H +ATOM 5813 HD11 LEU 369 15.182 11.411 7.363 1.00 0.00 H +ATOM 5814 HD12 LEU 369 15.683 11.536 5.610 1.00 0.00 H +ATOM 5815 HD13 LEU 369 15.538 12.936 6.619 1.00 0.00 H +ATOM 5816 HD21 LEU 369 17.897 12.544 5.194 1.00 0.00 H +ATOM 5817 HD22 LEU 369 17.941 13.783 6.448 1.00 0.00 H +ATOM 5818 HD23 LEU 369 19.185 12.508 6.452 1.00 0.00 H +ATOM 5819 N GLU 370 19.295 10.594 10.295 1.00 0.00 N +ATOM 5820 CA GLU 370 20.350 9.631 10.411 1.00 0.00 C +ATOM 5821 C GLU 370 19.823 8.381 11.093 1.00 0.00 C +ATOM 5822 O GLU 370 20.014 7.287 10.576 1.00 0.00 O +ATOM 5823 CB GLU 370 21.573 10.316 11.138 1.00 0.00 C +ATOM 5824 CG GLU 370 22.716 9.391 11.248 1.00 0.00 C +ATOM 5825 CD GLU 370 23.361 8.920 9.953 1.00 0.00 C +ATOM 5826 OE1 GLU 370 24.315 8.111 10.004 1.00 0.00 O +ATOM 5827 OE2 GLU 370 22.874 9.259 8.835 1.00 0.00 O1- +ATOM 5828 H GLU 370 19.421 11.567 10.546 1.00 0.00 H +ATOM 5829 HA GLU 370 20.597 9.190 9.445 1.00 0.00 H +ATOM 5830 HB2 GLU 370 21.866 11.164 10.519 1.00 0.00 H +ATOM 5831 HB3 GLU 370 21.243 10.653 12.120 1.00 0.00 H +ATOM 5832 HG2 GLU 370 23.447 9.937 11.846 1.00 0.00 H +ATOM 5833 HG3 GLU 370 22.496 8.522 11.869 1.00 0.00 H +ATOM 5834 N LYS 371 19.060 8.351 12.256 1.00 0.00 N +ATOM 5835 CA LYS 371 18.550 7.190 12.915 1.00 0.00 C +ATOM 5836 C LYS 371 17.426 6.514 12.153 1.00 0.00 C +ATOM 5837 O LYS 371 17.450 5.294 12.012 1.00 0.00 O +ATOM 5838 CB LYS 371 18.266 7.569 14.340 1.00 0.00 C +ATOM 5839 CG LYS 371 19.517 7.816 15.184 1.00 0.00 C +ATOM 5840 CD LYS 371 19.167 8.161 16.626 1.00 0.00 C +ATOM 5841 CE LYS 371 20.590 8.159 17.192 1.00 0.00 C +ATOM 5842 NZ LYS 371 20.607 8.639 18.530 1.00 0.00 N1+ +ATOM 5843 H LYS 371 18.709 9.234 12.608 1.00 0.00 H +ATOM 5844 HA LYS 371 19.312 6.412 12.891 1.00 0.00 H +ATOM 5845 HB2 LYS 371 17.606 8.434 14.404 1.00 0.00 H +ATOM 5846 HB3 LYS 371 17.596 6.799 14.724 1.00 0.00 H +ATOM 5847 HG2 LYS 371 20.099 6.895 15.197 1.00 0.00 H +ATOM 5848 HG3 LYS 371 20.091 8.632 14.744 1.00 0.00 H +ATOM 5849 HD2 LYS 371 18.694 9.137 16.734 1.00 0.00 H +ATOM 5850 HD3 LYS 371 18.526 7.398 17.068 1.00 0.00 H +ATOM 5851 HE2 LYS 371 20.946 7.138 17.054 1.00 0.00 H +ATOM 5852 HE3 LYS 371 21.189 8.821 16.567 1.00 0.00 H +ATOM 5853 HZ1 LYS 371 20.457 9.637 18.553 1.00 0.00 H +ATOM 5854 HZ2 LYS 371 21.530 8.539 18.927 1.00 0.00 H +ATOM 5855 HZ3 LYS 371 19.998 8.043 19.072 1.00 0.00 H +ATOM 5856 N LEU 372 16.522 7.259 11.546 1.00 0.00 N +ATOM 5857 CA LEU 372 15.490 6.621 10.762 1.00 0.00 C +ATOM 5858 C LEU 372 16.129 5.728 9.671 1.00 0.00 C +ATOM 5859 O LEU 372 15.699 4.608 9.395 1.00 0.00 O +ATOM 5860 CB LEU 372 14.563 7.761 10.348 1.00 0.00 C +ATOM 5861 CG LEU 372 13.563 7.285 9.279 1.00 0.00 C +ATOM 5862 CD1 LEU 372 12.363 6.506 9.825 1.00 0.00 C +ATOM 5863 CD2 LEU 372 12.966 8.504 8.551 1.00 0.00 C +ATOM 5864 H LEU 372 16.446 8.262 11.665 1.00 0.00 H +ATOM 5865 HA LEU 372 14.932 5.963 11.428 1.00 0.00 H +ATOM 5866 HB2 LEU 372 14.110 8.081 11.286 1.00 0.00 H +ATOM 5867 HB3 LEU 372 15.125 8.590 9.919 1.00 0.00 H +ATOM 5868 HG LEU 372 14.046 6.652 8.535 1.00 0.00 H +ATOM 5869 HD11 LEU 372 12.707 5.533 10.177 1.00 0.00 H +ATOM 5870 HD12 LEU 372 11.625 6.333 9.042 1.00 0.00 H +ATOM 5871 HD13 LEU 372 11.907 7.099 10.618 1.00 0.00 H +ATOM 5872 HD21 LEU 372 12.103 8.163 7.981 1.00 0.00 H +ATOM 5873 HD22 LEU 372 12.629 9.214 9.306 1.00 0.00 H +ATOM 5874 HD23 LEU 372 13.737 8.971 7.938 1.00 0.00 H +ATOM 5875 N LEU 373 17.088 6.235 8.983 1.00 0.00 N +ATOM 5876 CA LEU 373 17.850 5.566 7.910 1.00 0.00 C +ATOM 5877 C LEU 373 18.808 4.509 8.371 1.00 0.00 C +ATOM 5878 O LEU 373 18.953 3.533 7.696 1.00 0.00 O +ATOM 5879 CB LEU 373 18.659 6.580 7.082 1.00 0.00 C +ATOM 5880 CG LEU 373 17.906 7.211 5.915 1.00 0.00 C +ATOM 5881 CD1 LEU 373 16.518 7.813 6.198 1.00 0.00 C +ATOM 5882 CD2 LEU 373 18.716 8.409 5.398 1.00 0.00 C +ATOM 5883 H LEU 373 17.381 7.141 9.331 1.00 0.00 H +ATOM 5884 HA LEU 373 17.187 5.092 7.186 1.00 0.00 H +ATOM 5885 HB2 LEU 373 19.193 7.345 7.646 1.00 0.00 H +ATOM 5886 HB3 LEU 373 19.485 6.076 6.580 1.00 0.00 H +ATOM 5887 HG LEU 373 17.813 6.392 5.202 1.00 0.00 H +ATOM 5888 HD11 LEU 373 15.907 7.001 6.592 1.00 0.00 H +ATOM 5889 HD12 LEU 373 16.081 8.139 5.254 1.00 0.00 H +ATOM 5890 HD13 LEU 373 16.339 8.534 6.996 1.00 0.00 H +ATOM 5891 HD21 LEU 373 19.679 8.022 5.067 1.00 0.00 H +ATOM 5892 HD22 LEU 373 18.180 8.957 4.623 1.00 0.00 H +ATOM 5893 HD23 LEU 373 18.896 9.128 6.198 1.00 0.00 H +ATOM 5894 N SER 374 19.365 4.687 9.532 1.00 0.00 N +ATOM 5895 CA SER 374 20.310 3.702 10.156 1.00 0.00 C +ATOM 5896 C SER 374 19.546 2.378 10.294 1.00 0.00 C +ATOM 5897 O SER 374 20.189 1.333 10.168 1.00 0.00 O +ATOM 5898 CB SER 374 20.713 4.062 11.526 1.00 0.00 C +ATOM 5899 OG SER 374 21.620 5.155 11.344 1.00 0.00 O +ATOM 5900 H SER 374 19.102 5.490 10.091 1.00 0.00 H +ATOM 5901 HA SER 374 21.200 3.565 9.541 1.00 0.00 H +ATOM 5902 HB2 SER 374 19.915 4.294 12.232 1.00 0.00 H +ATOM 5903 HB3 SER 374 21.276 3.226 11.940 1.00 0.00 H +ATOM 5904 HG SER 374 21.030 5.867 11.088 1.00 0.00 H +ATOM 5905 N LYS 375 18.252 2.435 10.541 1.00 0.00 N +ATOM 5906 CA LYS 375 17.471 1.175 10.761 1.00 0.00 C +ATOM 5907 C LYS 375 17.379 0.298 9.462 1.00 0.00 C +ATOM 5908 O LYS 375 16.969 -0.811 9.507 1.00 0.00 O +ATOM 5909 CB LYS 375 16.012 1.437 11.270 1.00 0.00 C +ATOM 5910 CG LYS 375 15.967 2.189 12.621 1.00 0.00 C +ATOM 5911 CD LYS 375 14.590 2.411 13.071 1.00 0.00 C +ATOM 5912 CE LYS 375 14.478 3.102 14.482 1.00 0.00 C +ATOM 5913 NZ LYS 375 14.883 2.243 15.612 1.00 0.00 N1+ +ATOM 5914 H LYS 375 17.796 3.307 10.303 1.00 0.00 H +ATOM 5915 HA LYS 375 17.876 0.586 11.584 1.00 0.00 H +ATOM 5916 HB2 LYS 375 15.508 2.088 10.556 1.00 0.00 H +ATOM 5917 HB3 LYS 375 15.489 0.504 11.482 1.00 0.00 H +ATOM 5918 HG2 LYS 375 16.478 1.612 13.392 1.00 0.00 H +ATOM 5919 HG3 LYS 375 16.491 3.140 12.521 1.00 0.00 H +ATOM 5920 HD2 LYS 375 14.003 3.072 12.433 1.00 0.00 H +ATOM 5921 HD3 LYS 375 14.044 1.468 13.053 1.00 0.00 H +ATOM 5922 HE2 LYS 375 15.071 4.016 14.518 1.00 0.00 H +ATOM 5923 HE3 LYS 375 13.407 3.295 14.545 1.00 0.00 H +ATOM 5924 HZ1 LYS 375 14.258 1.472 15.799 1.00 0.00 H +ATOM 5925 HZ2 LYS 375 14.871 2.864 16.408 1.00 0.00 H +ATOM 5926 HZ3 LYS 375 15.869 2.022 15.593 1.00 0.00 H +ATOM 5927 N LEU 376 17.788 0.872 8.292 1.00 0.00 N +ATOM 5928 CA LEU 376 17.664 0.110 7.036 1.00 0.00 C +ATOM 5929 C LEU 376 18.480 -1.196 7.019 1.00 0.00 C +ATOM 5930 O LEU 376 18.022 -2.201 6.444 1.00 0.00 O +ATOM 5931 CB LEU 376 17.952 1.026 5.759 1.00 0.00 C +ATOM 5932 CG LEU 376 16.901 2.085 5.324 1.00 0.00 C +ATOM 5933 CD1 LEU 376 17.390 2.800 4.095 1.00 0.00 C +ATOM 5934 CD2 LEU 376 15.500 1.483 4.891 1.00 0.00 C +ATOM 5935 H LEU 376 18.121 1.821 8.412 1.00 0.00 H +ATOM 5936 HA LEU 376 16.653 -0.295 7.042 1.00 0.00 H +ATOM 5937 HB2 LEU 376 18.889 1.525 6.007 1.00 0.00 H +ATOM 5938 HB3 LEU 376 17.907 0.339 4.914 1.00 0.00 H +ATOM 5939 HG LEU 376 16.872 2.869 6.080 1.00 0.00 H +ATOM 5940 HD11 LEU 376 18.222 3.481 4.275 1.00 0.00 H +ATOM 5941 HD12 LEU 376 16.639 3.347 3.524 1.00 0.00 H +ATOM 5942 HD13 LEU 376 17.788 2.005 3.465 1.00 0.00 H +ATOM 5943 HD21 LEU 376 14.874 1.080 5.688 1.00 0.00 H +ATOM 5944 HD22 LEU 376 14.787 2.210 4.503 1.00 0.00 H +ATOM 5945 HD23 LEU 376 15.730 0.717 4.150 1.00 0.00 H +ATOM 5946 N TYR 377 19.626 -1.101 7.684 1.00 0.00 N +ATOM 5947 CA TYR 377 20.668 -2.170 7.897 1.00 0.00 C +ATOM 5948 C TYR 377 20.127 -3.294 8.835 1.00 0.00 C +ATOM 5949 O TYR 377 20.802 -4.328 8.950 1.00 0.00 O +ATOM 5950 CB TYR 377 21.866 -1.564 8.693 1.00 0.00 C +ATOM 5951 CG TYR 377 22.669 -0.617 7.828 1.00 0.00 C +ATOM 5952 CD1 TYR 377 23.812 -1.092 7.175 1.00 0.00 C +ATOM 5953 CD2 TYR 377 22.278 0.800 7.623 1.00 0.00 C +ATOM 5954 CE1 TYR 377 24.516 -0.194 6.358 1.00 0.00 C +ATOM 5955 CE2 TYR 377 22.863 1.569 6.670 1.00 0.00 C +ATOM 5956 CZ TYR 377 24.014 1.112 6.054 1.00 0.00 C +ATOM 5957 OH TYR 377 24.681 1.813 5.081 1.00 0.00 O +ATOM 5958 H TYR 377 19.808 -0.264 8.225 1.00 0.00 H +ATOM 5959 HA TYR 377 20.969 -2.559 6.924 1.00 0.00 H +ATOM 5960 HB2 TYR 377 21.499 -1.105 9.611 1.00 0.00 H +ATOM 5961 HB3 TYR 377 22.521 -2.357 9.053 1.00 0.00 H +ATOM 5962 HD1 TYR 377 24.235 -2.060 7.401 1.00 0.00 H +ATOM 5963 HD2 TYR 377 21.498 1.244 8.223 1.00 0.00 H +ATOM 5964 HE1 TYR 377 25.490 -0.493 6.000 1.00 0.00 H +ATOM 5965 HE2 TYR 377 22.503 2.579 6.545 1.00 0.00 H +ATOM 5966 HH TYR 377 25.476 1.340 4.827 1.00 0.00 H +ATOM 5967 N ASP 378 19.011 -3.070 9.577 1.00 0.00 N +ATOM 5968 CA ASP 378 18.417 -4.160 10.341 1.00 0.00 C +ATOM 5969 C ASP 378 17.662 -5.106 9.425 1.00 0.00 C +ATOM 5970 O ASP 378 17.839 -6.285 9.500 1.00 0.00 O +ATOM 5971 CB ASP 378 17.419 -3.759 11.494 1.00 0.00 C +ATOM 5972 CG ASP 378 17.873 -3.203 12.815 1.00 0.00 C +ATOM 5973 OD1 ASP 378 17.116 -3.302 13.795 1.00 0.00 O +ATOM 5974 OD2 ASP 378 19.002 -2.731 12.983 1.00 0.00 O1- +ATOM 5975 H ASP 378 18.527 -2.200 9.391 1.00 0.00 H +ATOM 5976 HA ASP 378 19.250 -4.739 10.738 1.00 0.00 H +ATOM 5977 HB2 ASP 378 16.565 -3.196 11.120 1.00 0.00 H +ATOM 5978 HB3 ASP 378 16.857 -4.627 11.839 1.00 0.00 H +ATOM 5979 N GLU 379 16.821 -4.612 8.540 1.00 0.00 N +ATOM 5980 CA GLU 379 16.253 -5.361 7.458 1.00 0.00 C +ATOM 5981 C GLU 379 17.330 -5.815 6.451 1.00 0.00 C +ATOM 5982 O GLU 379 18.295 -5.096 6.138 1.00 0.00 O +ATOM 5983 CB GLU 379 15.135 -4.656 6.735 1.00 0.00 C +ATOM 5984 CG GLU 379 14.407 -5.469 5.695 1.00 0.00 C +ATOM 5985 CD GLU 379 13.771 -6.832 6.184 1.00 0.00 C +ATOM 5986 OE1 GLU 379 13.124 -6.813 7.258 1.00 0.00 O +ATOM 5987 OE2 GLU 379 13.929 -7.880 5.455 1.00 0.00 O1- +ATOM 5988 H GLU 379 16.586 -3.627 8.565 1.00 0.00 H +ATOM 5989 HA GLU 379 15.819 -6.282 7.846 1.00 0.00 H +ATOM 5990 HB2 GLU 379 14.487 -4.136 7.441 1.00 0.00 H +ATOM 5991 HB3 GLU 379 15.648 -3.857 6.200 1.00 0.00 H +ATOM 5992 HG2 GLU 379 13.604 -4.830 5.328 1.00 0.00 H +ATOM 5993 HG3 GLU 379 15.041 -5.677 4.833 1.00 0.00 H +ATOM 5994 N GLU 380 17.115 -6.947 5.763 1.00 0.00 N +ATOM 5995 CA GLU 380 18.023 -7.581 4.787 1.00 0.00 C +ATOM 5996 C GLU 380 18.261 -6.602 3.612 1.00 0.00 C +ATOM 5997 O GLU 380 17.305 -5.880 3.236 1.00 0.00 O +ATOM 5998 CB GLU 380 17.400 -8.890 4.264 1.00 0.00 C +ATOM 5999 CG GLU 380 18.059 -9.524 2.989 1.00 0.00 C +ATOM 6000 CD GLU 380 19.060 -10.535 3.373 1.00 0.00 C +ATOM 6001 OE1 GLU 380 20.199 -10.111 3.758 1.00 0.00 O +ATOM 6002 OE2 GLU 380 18.836 -11.771 3.347 1.00 0.00 O1- +ATOM 6003 H GLU 380 16.236 -7.445 5.830 1.00 0.00 H +ATOM 6004 HA GLU 380 18.986 -7.760 5.266 1.00 0.00 H +ATOM 6005 HB2 GLU 380 17.421 -9.669 5.026 1.00 0.00 H +ATOM 6006 HB3 GLU 380 16.344 -8.712 4.062 1.00 0.00 H +ATOM 6007 HG2 GLU 380 17.291 -10.055 2.427 1.00 0.00 H +ATOM 6008 HG3 GLU 380 18.467 -8.776 2.310 1.00 0.00 H +ATOM 6009 N THR 381 19.401 -6.537 2.969 1.00 0.00 N +ATOM 6010 CA THR 381 19.726 -5.535 1.944 1.00 0.00 C +ATOM 6011 C THR 381 18.792 -5.473 0.791 1.00 0.00 C +ATOM 6012 O THR 381 18.583 -6.449 0.138 1.00 0.00 O +ATOM 6013 CB THR 381 21.183 -5.706 1.431 1.00 0.00 C +ATOM 6014 CG2 THR 381 21.677 -4.599 0.426 1.00 0.00 C +ATOM 6015 OG1 THR 381 22.059 -5.624 2.517 1.00 0.00 O +ATOM 6016 H THR 381 20.101 -7.176 3.327 1.00 0.00 H +ATOM 6017 HA THR 381 19.503 -4.549 2.351 1.00 0.00 H +ATOM 6018 HB THR 381 21.264 -6.684 0.956 1.00 0.00 H +ATOM 6019 HG1 THR 381 22.064 -6.330 3.168 1.00 0.00 H +ATOM 6020 HG21 THR 381 21.414 -3.673 0.937 1.00 0.00 H +ATOM 6021 HG22 THR 381 21.095 -4.622 -0.495 1.00 0.00 H +ATOM 6022 HG23 THR 381 22.747 -4.603 0.221 1.00 0.00 H +ATOM 6023 N GLY 382 18.247 -4.296 0.518 1.00 0.00 N +ATOM 6024 CA GLY 382 17.227 -4.017 -0.445 1.00 0.00 C +ATOM 6025 C GLY 382 15.825 -4.568 -0.145 1.00 0.00 C +ATOM 6026 O GLY 382 14.995 -4.317 -0.976 1.00 0.00 O +ATOM 6027 H GLY 382 18.346 -3.629 1.274 1.00 0.00 H +ATOM 6028 HA2 GLY 382 17.142 -2.930 -0.462 1.00 0.00 H +ATOM 6029 HA3 GLY 382 17.525 -4.329 -1.446 1.00 0.00 H +ATOM 6030 N GLH 383 15.582 -5.302 0.932 1.00 0.00 N +ATOM 6031 CA GLH 383 14.265 -5.823 1.247 1.00 0.00 C +ATOM 6032 C GLH 383 13.387 -4.697 1.902 1.00 0.00 C +ATOM 6033 O GLH 383 12.189 -4.759 1.648 1.00 0.00 O +ATOM 6034 CB GLH 383 14.396 -7.206 1.974 1.00 0.00 C +ATOM 6035 CG GLH 383 13.056 -7.793 2.424 1.00 0.00 C +ATOM 6036 CD GLH 383 13.142 -9.321 2.677 1.00 0.00 C +ATOM 6037 OE1 GLH 383 12.863 -10.122 1.803 1.00 0.00 O +ATOM 6038 OE2 GLH 383 13.976 -9.720 3.743 1.00 0.00 O +ATOM 6039 H GLH 383 16.400 -5.554 1.473 1.00 0.00 H +ATOM 6040 HA GLH 383 13.804 -5.894 0.262 1.00 0.00 H +ATOM 6041 HB2 GLH 383 14.775 -7.966 1.291 1.00 0.00 H +ATOM 6042 HB3 GLH 383 15.076 -7.205 2.826 1.00 0.00 H +ATOM 6043 HG2 GLH 383 12.637 -7.387 3.344 1.00 0.00 H +ATOM 6044 HG3 GLH 383 12.400 -7.631 1.569 1.00 0.00 H +ATOM 6045 HE2 GLH 383 14.051 -8.955 4.318 1.00 0.00 H +ATOM 6046 N GLY 384 13.952 -3.771 2.643 1.00 0.00 N +ATOM 6047 CA GLY 384 13.235 -2.644 3.299 1.00 0.00 C +ATOM 6048 C GLY 384 13.020 -1.437 2.371 1.00 0.00 C +ATOM 6049 O GLY 384 13.873 -1.161 1.521 1.00 0.00 O +ATOM 6050 H GLY 384 14.960 -3.841 2.719 1.00 0.00 H +ATOM 6051 HA2 GLY 384 12.332 -3.119 3.683 1.00 0.00 H +ATOM 6052 HA3 GLY 384 13.925 -2.271 4.056 1.00 0.00 H +ATOM 6053 N TYR 385 11.953 -0.647 2.592 1.00 0.00 N +ATOM 6054 CA TYR 385 11.858 0.616 1.869 1.00 0.00 C +ATOM 6055 C TYR 385 11.226 1.717 2.800 1.00 0.00 C +ATOM 6056 O TYR 385 10.358 1.409 3.622 1.00 0.00 O +ATOM 6057 CB TYR 385 11.283 0.456 0.519 1.00 0.00 C +ATOM 6058 CG TYR 385 11.500 1.670 -0.429 1.00 0.00 C +ATOM 6059 CD1 TYR 385 10.308 2.224 -1.034 1.00 0.00 C +ATOM 6060 CD2 TYR 385 12.734 2.281 -0.693 1.00 0.00 C +ATOM 6061 CE1 TYR 385 10.375 3.419 -1.777 1.00 0.00 C +ATOM 6062 CE2 TYR 385 12.787 3.411 -1.603 1.00 0.00 C +ATOM 6063 CZ TYR 385 11.615 4.014 -2.079 1.00 0.00 C +ATOM 6064 OH TYR 385 11.715 5.157 -2.786 1.00 0.00 O +ATOM 6065 H TYR 385 11.268 -0.903 3.293 1.00 0.00 H +ATOM 6066 HA TYR 385 12.823 1.113 1.770 1.00 0.00 H +ATOM 6067 HB2 TYR 385 11.843 -0.387 0.114 1.00 0.00 H +ATOM 6068 HB3 TYR 385 10.257 0.106 0.636 1.00 0.00 H +ATOM 6069 HD1 TYR 385 9.332 1.792 -0.871 1.00 0.00 H +ATOM 6070 HD2 TYR 385 13.619 1.814 -0.286 1.00 0.00 H +ATOM 6071 HE1 TYR 385 9.453 3.910 -2.052 1.00 0.00 H +ATOM 6072 HE2 TYR 385 13.714 3.917 -1.830 1.00 0.00 H +ATOM 6073 HH TYR 385 10.830 5.431 -3.037 1.00 0.00 H +ATOM 6074 N ILE 386 11.546 3.010 2.679 1.00 0.00 N +ATOM 6075 CA ILE 386 10.861 4.070 3.427 1.00 0.00 C +ATOM 6076 C ILE 386 10.805 5.205 2.426 1.00 0.00 C +ATOM 6077 O ILE 386 11.767 5.413 1.713 1.00 0.00 O +ATOM 6078 CB ILE 386 11.675 4.563 4.634 1.00 0.00 C +ATOM 6079 CG1 ILE 386 11.937 3.499 5.650 1.00 0.00 C +ATOM 6080 CG2 ILE 386 11.109 5.843 5.333 1.00 0.00 C +ATOM 6081 CD1 ILE 386 12.748 3.898 6.888 1.00 0.00 C +ATOM 6082 H ILE 386 12.040 3.347 1.861 1.00 0.00 H +ATOM 6083 HA ILE 386 9.912 3.704 3.818 1.00 0.00 H +ATOM 6084 HB ILE 386 12.620 4.839 4.167 1.00 0.00 H +ATOM 6085 HG12 ILE 386 11.003 3.117 6.061 1.00 0.00 H +ATOM 6086 HG13 ILE 386 12.410 2.592 5.273 1.00 0.00 H +ATOM 6087 HG21 ILE 386 10.147 5.694 5.823 1.00 0.00 H +ATOM 6088 HG22 ILE 386 10.902 6.581 4.558 1.00 0.00 H +ATOM 6089 HG23 ILE 386 11.843 6.349 5.960 1.00 0.00 H +ATOM 6090 HD11 ILE 386 13.116 2.981 7.349 1.00 0.00 H +ATOM 6091 HD12 ILE 386 12.210 4.430 7.673 1.00 0.00 H +ATOM 6092 HD13 ILE 386 13.591 4.550 6.658 1.00 0.00 H +ATOM 6093 N GLU 387 9.746 5.894 2.350 1.00 0.00 N +ATOM 6094 CA GLU 387 9.505 7.049 1.354 1.00 0.00 C +ATOM 6095 C GLU 387 8.665 8.102 2.018 1.00 0.00 C +ATOM 6096 O GLU 387 7.791 7.819 2.829 1.00 0.00 O +ATOM 6097 CB GLU 387 8.771 6.520 0.128 1.00 0.00 C +ATOM 6098 CG GLU 387 8.171 7.420 -0.975 1.00 0.00 C +ATOM 6099 CD GLU 387 7.863 6.515 -2.150 1.00 0.00 C +ATOM 6100 OE1 GLU 387 8.725 6.446 -3.064 1.00 0.00 O +ATOM 6101 OE2 GLU 387 6.719 5.996 -2.196 1.00 0.00 O1- +ATOM 6102 H GLU 387 8.998 5.717 3.010 1.00 0.00 H +ATOM 6103 HA GLU 387 10.452 7.487 1.039 1.00 0.00 H +ATOM 6104 HB2 GLU 387 9.404 5.816 -0.412 1.00 0.00 H +ATOM 6105 HB3 GLU 387 7.969 5.885 0.503 1.00 0.00 H +ATOM 6106 HG2 GLU 387 7.285 7.907 -0.568 1.00 0.00 H +ATOM 6107 HG3 GLU 387 8.782 8.272 -1.273 1.00 0.00 H +ATOM 6108 N PHE 388 8.847 9.347 1.610 1.00 0.00 N +ATOM 6109 CA PHE 388 8.214 10.608 2.081 1.00 0.00 C +ATOM 6110 C PHE 388 7.948 11.706 0.948 1.00 0.00 C +ATOM 6111 O PHE 388 8.862 12.012 0.168 1.00 0.00 O +ATOM 6112 CB PHE 388 8.849 11.307 3.340 1.00 0.00 C +ATOM 6113 CG PHE 388 10.221 12.016 3.118 1.00 0.00 C +ATOM 6114 CD1 PHE 388 10.477 13.245 3.688 1.00 0.00 C +ATOM 6115 CD2 PHE 388 11.325 11.469 2.387 1.00 0.00 C +ATOM 6116 CE1 PHE 388 11.749 13.877 3.728 1.00 0.00 C +ATOM 6117 CE2 PHE 388 12.633 12.107 2.428 1.00 0.00 C +ATOM 6118 CZ PHE 388 12.906 13.284 3.196 1.00 0.00 C +ATOM 6119 H PHE 388 9.407 9.599 0.804 1.00 0.00 H +ATOM 6120 HA PHE 388 7.237 10.311 2.463 1.00 0.00 H +ATOM 6121 HB2 PHE 388 8.162 12.046 3.753 1.00 0.00 H +ATOM 6122 HB3 PHE 388 8.892 10.693 4.240 1.00 0.00 H +ATOM 6123 HD1 PHE 388 9.660 13.781 4.149 1.00 0.00 H +ATOM 6124 HD2 PHE 388 11.380 10.505 1.903 1.00 0.00 H +ATOM 6125 HE1 PHE 388 11.789 14.842 4.209 1.00 0.00 H +ATOM 6126 HE2 PHE 388 13.424 11.622 1.874 1.00 0.00 H +ATOM 6127 HZ PHE 388 13.915 13.661 3.272 1.00 0.00 H +ATOM 6128 N PHE 389 6.725 12.242 0.840 1.00 0.00 N +ATOM 6129 CA PHE 389 6.312 13.052 -0.354 1.00 0.00 C +ATOM 6130 C PHE 389 5.322 14.185 0.071 1.00 0.00 C +ATOM 6131 O PHE 389 4.442 13.932 0.859 1.00 0.00 O +ATOM 6132 CB PHE 389 5.696 12.020 -1.317 1.00 0.00 C +ATOM 6133 CG PHE 389 4.553 11.139 -0.823 1.00 0.00 C +ATOM 6134 CD1 PHE 389 4.753 10.057 0.043 1.00 0.00 C +ATOM 6135 CD2 PHE 389 3.226 11.431 -1.255 1.00 0.00 C +ATOM 6136 CE1 PHE 389 3.643 9.306 0.456 1.00 0.00 C +ATOM 6137 CE2 PHE 389 2.100 10.702 -0.826 1.00 0.00 C +ATOM 6138 CZ PHE 389 2.305 9.672 0.100 1.00 0.00 C +ATOM 6139 H PHE 389 6.084 12.240 1.624 1.00 0.00 H +ATOM 6140 HA PHE 389 7.138 13.511 -0.898 1.00 0.00 H +ATOM 6141 HB2 PHE 389 5.288 12.526 -2.192 1.00 0.00 H +ATOM 6142 HB3 PHE 389 6.507 11.316 -1.501 1.00 0.00 H +ATOM 6143 HD1 PHE 389 5.737 9.690 0.294 1.00 0.00 H +ATOM 6144 HD2 PHE 389 3.114 12.286 -1.906 1.00 0.00 H +ATOM 6145 HE1 PHE 389 3.769 8.442 1.090 1.00 0.00 H +ATOM 6146 HE2 PHE 389 1.104 11.058 -1.043 1.00 0.00 H +ATOM 6147 HZ PHE 389 1.440 9.118 0.434 1.00 0.00 H +ATOM 6148 N PRO 390 5.471 15.439 -0.424 1.00 0.00 N +ATOM 6149 CA PRO 390 4.497 16.503 -0.126 1.00 0.00 C +ATOM 6150 C PRO 390 3.074 16.232 -0.737 1.00 0.00 C +ATOM 6151 O PRO 390 2.940 15.473 -1.654 1.00 0.00 O +ATOM 6152 CB PRO 390 5.039 17.876 -0.763 1.00 0.00 C +ATOM 6153 CG PRO 390 5.975 17.329 -1.852 1.00 0.00 C +ATOM 6154 CD PRO 390 6.572 16.007 -1.262 1.00 0.00 C +ATOM 6155 HA PRO 390 4.496 16.568 0.962 1.00 0.00 H +ATOM 6156 HB2 PRO 390 4.268 18.512 -1.197 1.00 0.00 H +ATOM 6157 HB3 PRO 390 5.612 18.237 0.091 1.00 0.00 H +ATOM 6158 HG2 PRO 390 5.347 16.927 -2.647 1.00 0.00 H +ATOM 6159 HG3 PRO 390 6.769 18.022 -2.130 1.00 0.00 H +ATOM 6160 HD2 PRO 390 6.938 15.350 -2.061 1.00 0.00 H +ATOM 6161 HD3 PRO 390 7.416 16.246 -0.602 1.00 0.00 H +ATOM 6162 N TYR 391 2.056 16.931 -0.179 1.00 0.00 N +ATOM 6163 CA TYR 391 0.619 16.571 -0.243 1.00 0.00 C +ATOM 6164 C TYR 391 -0.358 17.784 -0.384 1.00 0.00 C +ATOM 6165 O TYR 391 -1.497 17.544 -0.874 1.00 0.00 O +ATOM 6166 CB TYR 391 0.210 15.824 1.021 1.00 0.00 C +ATOM 6167 CG TYR 391 -0.671 14.538 0.788 1.00 0.00 C +ATOM 6168 CD1 TYR 391 -2.033 14.589 1.039 1.00 0.00 C +ATOM 6169 CD2 TYR 391 -0.101 13.343 0.496 1.00 0.00 C +ATOM 6170 CE1 TYR 391 -2.792 13.453 1.119 1.00 0.00 C +ATOM 6171 CE2 TYR 391 -0.852 12.129 0.535 1.00 0.00 C +ATOM 6172 CZ TYR 391 -2.213 12.214 0.896 1.00 0.00 C +ATOM 6173 OH TYR 391 -2.934 11.056 0.931 1.00 0.00 O +ATOM 6174 H TYR 391 2.248 17.689 0.466 1.00 0.00 H +ATOM 6175 HA TYR 391 0.456 15.894 -1.082 1.00 0.00 H +ATOM 6176 HB2 TYR 391 1.139 15.454 1.455 1.00 0.00 H +ATOM 6177 HB3 TYR 391 -0.062 16.510 1.822 1.00 0.00 H +ATOM 6178 HD1 TYR 391 -2.467 15.558 1.238 1.00 0.00 H +ATOM 6179 HD2 TYR 391 0.975 13.314 0.409 1.00 0.00 H +ATOM 6180 HE1 TYR 391 -3.842 13.453 1.373 1.00 0.00 H +ATOM 6181 HE2 TYR 391 -0.341 11.184 0.425 1.00 0.00 H +ATOM 6182 HH TYR 391 -2.342 10.299 0.945 1.00 0.00 H +ATOM 6183 N GLY 392 0.104 19.023 -0.181 1.00 0.00 N +ATOM 6184 CA GLY 392 -0.731 20.248 -0.211 1.00 0.00 C +ATOM 6185 C GLY 392 -0.928 20.894 -1.599 1.00 0.00 C +ATOM 6186 O GLY 392 -1.745 20.354 -2.313 1.00 0.00 O +ATOM 6187 H GLY 392 1.077 19.142 0.076 1.00 0.00 H +ATOM 6188 HA2 GLY 392 -1.717 20.029 0.197 1.00 0.00 H +ATOM 6189 HA3 GLY 392 -0.247 20.906 0.510 1.00 0.00 H +ATOM 6190 N GLY 393 -0.423 22.104 -1.822 1.00 0.00 N +ATOM 6191 CA GLY 393 -0.784 22.860 -3.036 1.00 0.00 C +ATOM 6192 C GLY 393 -2.317 23.112 -2.998 1.00 0.00 C +ATOM 6193 O GLY 393 -2.841 23.518 -1.922 1.00 0.00 O +ATOM 6194 H GLY 393 0.201 22.549 -1.160 1.00 0.00 H +ATOM 6195 HA2 GLY 393 -0.254 23.812 -3.077 1.00 0.00 H +ATOM 6196 HA3 GLY 393 -0.561 22.244 -3.906 1.00 0.00 H +ATOM 6197 N LYS 394 -2.958 22.784 -4.106 1.00 0.00 N +ATOM 6198 CA LYS 394 -4.442 22.885 -4.327 1.00 0.00 C +ATOM 6199 C LYS 394 -5.134 22.132 -3.188 1.00 0.00 C +ATOM 6200 O LYS 394 -6.123 22.619 -2.671 1.00 0.00 O +ATOM 6201 CB LYS 394 -4.763 22.244 -5.657 1.00 0.00 C +ATOM 6202 CG LYS 394 -6.211 22.284 -6.115 1.00 0.00 C +ATOM 6203 CD LYS 394 -6.825 23.615 -6.388 1.00 0.00 C +ATOM 6204 CE LYS 394 -8.271 23.581 -6.849 1.00 0.00 C +ATOM 6205 NZ LYS 394 -8.822 24.885 -7.254 1.00 0.00 N1+ +ATOM 6206 H LYS 394 -2.355 22.562 -4.889 1.00 0.00 H +ATOM 6207 HA LYS 394 -4.660 23.952 -4.304 1.00 0.00 H +ATOM 6208 HB2 LYS 394 -4.148 22.791 -6.372 1.00 0.00 H +ATOM 6209 HB3 LYS 394 -4.507 21.187 -5.581 1.00 0.00 H +ATOM 6210 HG2 LYS 394 -6.245 21.643 -6.995 1.00 0.00 H +ATOM 6211 HG3 LYS 394 -6.831 21.730 -5.409 1.00 0.00 H +ATOM 6212 HD2 LYS 394 -6.713 24.148 -5.443 1.00 0.00 H +ATOM 6213 HD3 LYS 394 -6.218 24.073 -7.169 1.00 0.00 H +ATOM 6214 HE2 LYS 394 -8.301 22.982 -7.759 1.00 0.00 H +ATOM 6215 HE3 LYS 394 -8.961 23.183 -6.105 1.00 0.00 H +ATOM 6216 HZ1 LYS 394 -9.719 24.735 -7.694 1.00 0.00 H +ATOM 6217 HZ2 LYS 394 -8.300 25.278 -8.024 1.00 0.00 H +ATOM 6218 HZ3 LYS 394 -8.921 25.514 -6.470 1.00 0.00 H +ATOM 6219 N MET 395 -4.520 21.059 -2.687 1.00 0.00 N +ATOM 6220 CA MET 395 -5.118 20.279 -1.550 1.00 0.00 C +ATOM 6221 C MET 395 -5.327 21.114 -0.313 1.00 0.00 C +ATOM 6222 O MET 395 -6.433 21.109 0.287 1.00 0.00 O +ATOM 6223 CB MET 395 -4.390 18.975 -1.248 1.00 0.00 C +ATOM 6224 CG MET 395 -4.853 17.767 -0.464 1.00 0.00 C +ATOM 6225 SD MET 395 -5.261 18.106 1.262 1.00 0.00 S +ATOM 6226 CE MET 395 -3.693 18.665 1.920 1.00 0.00 C +ATOM 6227 H MET 395 -3.598 20.831 -3.039 1.00 0.00 H +ATOM 6228 HA MET 395 -6.090 19.992 -1.952 1.00 0.00 H +ATOM 6229 HB2 MET 395 -3.880 18.629 -2.147 1.00 0.00 H +ATOM 6230 HB3 MET 395 -3.475 19.330 -0.774 1.00 0.00 H +ATOM 6231 HG2 MET 395 -5.808 17.496 -0.916 1.00 0.00 H +ATOM 6232 HG3 MET 395 -4.156 16.934 -0.555 1.00 0.00 H +ATOM 6233 HE1 MET 395 -2.823 18.053 1.651 1.00 0.00 H +ATOM 6234 HE2 MET 395 -3.612 19.720 1.627 1.00 0.00 H +ATOM 6235 HE3 MET 395 -3.790 18.829 3.000 1.00 0.00 H +ATOM 6236 N SER 396 -4.423 21.979 -0.008 1.00 0.00 N +ATOM 6237 CA SER 396 -4.517 22.783 1.244 1.00 0.00 C +ATOM 6238 C SER 396 -5.551 23.922 1.095 1.00 0.00 C +ATOM 6239 O SER 396 -6.235 24.240 2.107 1.00 0.00 O +ATOM 6240 CB SER 396 -3.146 23.320 1.635 1.00 0.00 C +ATOM 6241 OG SER 396 -2.050 22.358 1.694 1.00 0.00 O +ATOM 6242 H SER 396 -3.552 22.041 -0.522 1.00 0.00 H +ATOM 6243 HA SER 396 -4.800 22.248 2.151 1.00 0.00 H +ATOM 6244 HB2 SER 396 -2.903 24.130 0.947 1.00 0.00 H +ATOM 6245 HB3 SER 396 -3.241 23.804 2.608 1.00 0.00 H +ATOM 6246 HG SER 396 -1.243 22.857 1.839 1.00 0.00 H +ATOM 6247 N LYS 397 -5.697 24.561 -0.078 1.00 0.00 N +ATOM 6248 CA LYS 397 -6.629 25.684 -0.284 1.00 0.00 C +ATOM 6249 C LYS 397 -8.070 25.258 -0.110 1.00 0.00 C +ATOM 6250 O LYS 397 -8.881 25.992 0.389 1.00 0.00 O +ATOM 6251 CB LYS 397 -6.537 26.238 -1.655 1.00 0.00 C +ATOM 6252 CG LYS 397 -5.200 27.004 -1.819 1.00 0.00 C +ATOM 6253 CD LYS 397 -4.965 27.586 -3.215 1.00 0.00 C +ATOM 6254 CE LYS 397 -3.846 28.679 -3.217 1.00 0.00 C +ATOM 6255 NZ LYS 397 -2.456 28.194 -3.333 1.00 0.00 N1+ +ATOM 6256 H LYS 397 -5.027 24.310 -0.796 1.00 0.00 H +ATOM 6257 HA LYS 397 -6.446 26.509 0.405 1.00 0.00 H +ATOM 6258 HB2 LYS 397 -6.713 25.463 -2.402 1.00 0.00 H +ATOM 6259 HB3 LYS 397 -7.419 26.856 -1.816 1.00 0.00 H +ATOM 6260 HG2 LYS 397 -5.263 27.843 -1.127 1.00 0.00 H +ATOM 6261 HG3 LYS 397 -4.320 26.431 -1.526 1.00 0.00 H +ATOM 6262 HD2 LYS 397 -4.820 26.860 -4.015 1.00 0.00 H +ATOM 6263 HD3 LYS 397 -5.891 28.081 -3.508 1.00 0.00 H +ATOM 6264 HE2 LYS 397 -4.151 29.355 -4.016 1.00 0.00 H +ATOM 6265 HE3 LYS 397 -4.103 29.236 -2.315 1.00 0.00 H +ATOM 6266 HZ1 LYS 397 -2.117 27.636 -2.562 1.00 0.00 H +ATOM 6267 HZ2 LYS 397 -1.821 28.980 -3.347 1.00 0.00 H +ATOM 6268 HZ3 LYS 397 -2.356 27.711 -4.214 1.00 0.00 H +ATOM 6269 N ILE 398 -8.441 24.040 -0.490 1.00 0.00 N +ATOM 6270 CA ILE 398 -9.824 23.510 -0.466 1.00 0.00 C +ATOM 6271 C ILE 398 -10.343 23.448 0.914 1.00 0.00 C +ATOM 6272 O ILE 398 -9.554 23.338 1.824 1.00 0.00 O +ATOM 6273 CB ILE 398 -9.814 22.093 -1.147 1.00 0.00 C +ATOM 6274 CG1 ILE 398 -9.566 22.180 -2.672 1.00 0.00 C +ATOM 6275 CG2 ILE 398 -11.113 21.195 -0.872 1.00 0.00 C +ATOM 6276 CD1 ILE 398 -9.160 20.880 -3.379 1.00 0.00 C +ATOM 6277 H ILE 398 -7.728 23.388 -0.797 1.00 0.00 H +ATOM 6278 HA ILE 398 -10.451 24.127 -1.111 1.00 0.00 H +ATOM 6279 HB ILE 398 -9.016 21.597 -0.596 1.00 0.00 H +ATOM 6280 HG12 ILE 398 -10.483 22.566 -3.118 1.00 0.00 H +ATOM 6281 HG13 ILE 398 -8.731 22.865 -2.817 1.00 0.00 H +ATOM 6282 HG21 ILE 398 -12.063 21.667 -1.123 1.00 0.00 H +ATOM 6283 HG22 ILE 398 -11.146 20.944 0.189 1.00 0.00 H +ATOM 6284 HG23 ILE 398 -11.054 20.312 -1.507 1.00 0.00 H +ATOM 6285 HD11 ILE 398 -8.513 21.099 -4.229 1.00 0.00 H +ATOM 6286 HD12 ILE 398 -10.120 20.444 -3.655 1.00 0.00 H +ATOM 6287 HD13 ILE 398 -8.656 20.212 -2.681 1.00 0.00 H +ATOM 6288 N SER 399 -11.666 23.646 1.070 1.00 0.00 N +ATOM 6289 CA SER 399 -12.301 23.708 2.404 1.00 0.00 C +ATOM 6290 C SER 399 -12.072 22.489 3.302 1.00 0.00 C +ATOM 6291 O SER 399 -12.220 21.343 2.872 1.00 0.00 O +ATOM 6292 CB SER 399 -13.810 24.089 2.322 1.00 0.00 C +ATOM 6293 OG SER 399 -14.403 24.195 3.600 1.00 0.00 O +ATOM 6294 H SER 399 -12.130 23.752 0.176 1.00 0.00 H +ATOM 6295 HA SER 399 -11.865 24.587 2.879 1.00 0.00 H +ATOM 6296 HB2 SER 399 -13.906 25.051 1.819 1.00 0.00 H +ATOM 6297 HB3 SER 399 -14.463 23.452 1.725 1.00 0.00 H +ATOM 6298 HG SER 399 -15.347 24.175 3.426 1.00 0.00 H +ATOM 6299 N GLU 400 -11.853 22.758 4.618 1.00 0.00 N +ATOM 6300 CA GLU 400 -11.732 21.673 5.608 1.00 0.00 C +ATOM 6301 C GLU 400 -13.064 21.025 5.966 1.00 0.00 C +ATOM 6302 O GLU 400 -13.184 19.945 6.486 1.00 0.00 O +ATOM 6303 CB GLU 400 -11.130 22.304 6.862 1.00 0.00 C +ATOM 6304 CG GLU 400 -10.326 21.330 7.788 1.00 0.00 C +ATOM 6305 CD GLU 400 -9.588 21.912 9.000 1.00 0.00 C +ATOM 6306 OE1 GLU 400 -9.034 23.047 8.861 1.00 0.00 O +ATOM 6307 OE2 GLU 400 -9.709 21.432 10.162 1.00 0.00 O1- +ATOM 6308 H GLU 400 -11.553 23.698 4.844 1.00 0.00 H +ATOM 6309 HA GLU 400 -11.069 20.899 5.224 1.00 0.00 H +ATOM 6310 HB2 GLU 400 -10.422 23.076 6.560 1.00 0.00 H +ATOM 6311 HB3 GLU 400 -11.842 22.857 7.473 1.00 0.00 H +ATOM 6312 HG2 GLU 400 -11.046 20.626 8.203 1.00 0.00 H +ATOM 6313 HG3 GLU 400 -9.688 20.757 7.116 1.00 0.00 H +ATOM 6314 N SER 401 -14.143 21.735 5.579 1.00 0.00 N +ATOM 6315 CA SER 401 -15.456 21.071 5.640 1.00 0.00 C +ATOM 6316 C SER 401 -15.791 20.031 4.518 1.00 0.00 C +ATOM 6317 O SER 401 -16.878 19.493 4.455 1.00 0.00 O +ATOM 6318 CB SER 401 -16.584 22.061 5.729 1.00 0.00 C +ATOM 6319 OG SER 401 -16.224 23.090 6.682 1.00 0.00 O +ATOM 6320 H SER 401 -13.986 22.635 5.143 1.00 0.00 H +ATOM 6321 HA SER 401 -15.523 20.476 6.551 1.00 0.00 H +ATOM 6322 HB2 SER 401 -16.731 22.538 4.760 1.00 0.00 H +ATOM 6323 HB3 SER 401 -17.471 21.546 6.099 1.00 0.00 H +ATOM 6324 HG SER 401 -16.387 22.851 7.597 1.00 0.00 H +ATOM 6325 N GLU 402 -14.944 19.936 3.417 1.00 0.00 N +ATOM 6326 CA GLU 402 -15.364 19.193 2.203 1.00 0.00 C +ATOM 6327 C GLU 402 -15.662 17.703 2.365 1.00 0.00 C +ATOM 6328 O GLU 402 -16.666 17.257 1.879 1.00 0.00 O +ATOM 6329 CB GLU 402 -14.321 19.567 1.151 1.00 0.00 C +ATOM 6330 CG GLU 402 -14.326 18.742 -0.174 1.00 0.00 C +ATOM 6331 CD GLU 402 -15.624 19.078 -0.875 1.00 0.00 C +ATOM 6332 OE1 GLU 402 -16.235 18.198 -1.458 1.00 0.00 O +ATOM 6333 OE2 GLU 402 -16.072 20.231 -0.846 1.00 0.00 O1- +ATOM 6334 H GLU 402 -14.049 20.407 3.351 1.00 0.00 H +ATOM 6335 HA GLU 402 -16.331 19.605 1.916 1.00 0.00 H +ATOM 6336 HB2 GLU 402 -14.529 20.617 0.948 1.00 0.00 H +ATOM 6337 HB3 GLU 402 -13.310 19.487 1.548 1.00 0.00 H +ATOM 6338 HG2 GLU 402 -13.469 19.031 -0.782 1.00 0.00 H +ATOM 6339 HG3 GLU 402 -14.291 17.662 -0.029 1.00 0.00 H +ATOM 6340 N ILE 403 -14.841 17.094 3.163 1.00 0.00 N +ATOM 6341 CA ILE 403 -14.872 15.690 3.641 1.00 0.00 C +ATOM 6342 C ILE 403 -14.267 15.541 5.028 1.00 0.00 C +ATOM 6343 O ILE 403 -13.641 16.477 5.535 1.00 0.00 O +ATOM 6344 CB ILE 403 -14.188 14.852 2.595 1.00 0.00 C +ATOM 6345 CG1 ILE 403 -12.628 15.057 2.591 1.00 0.00 C +ATOM 6346 CG2 ILE 403 -14.949 14.739 1.319 1.00 0.00 C +ATOM 6347 CD1 ILE 403 -11.842 14.081 1.622 1.00 0.00 C +ATOM 6348 H ILE 403 -14.120 17.686 3.555 1.00 0.00 H +ATOM 6349 HA ILE 403 -15.926 15.416 3.690 1.00 0.00 H +ATOM 6350 HB ILE 403 -14.187 13.801 2.881 1.00 0.00 H +ATOM 6351 HG12 ILE 403 -12.290 16.047 2.284 1.00 0.00 H +ATOM 6352 HG13 ILE 403 -12.250 14.807 3.582 1.00 0.00 H +ATOM 6353 HG21 ILE 403 -14.821 15.602 0.666 1.00 0.00 H +ATOM 6354 HG22 ILE 403 -16.017 14.579 1.461 1.00 0.00 H +ATOM 6355 HG23 ILE 403 -14.544 13.836 0.862 1.00 0.00 H +ATOM 6356 HD11 ILE 403 -12.253 14.346 0.648 1.00 0.00 H +ATOM 6357 HD12 ILE 403 -12.172 13.074 1.878 1.00 0.00 H +ATOM 6358 HD13 ILE 403 -10.776 14.308 1.619 1.00 0.00 H +ATOM 6359 N PRO 404 -14.410 14.379 5.757 1.00 0.00 N +ATOM 6360 CA PRO 404 -13.791 14.099 7.058 1.00 0.00 C +ATOM 6361 C PRO 404 -12.303 14.255 7.223 1.00 0.00 C +ATOM 6362 O PRO 404 -11.827 14.107 8.345 1.00 0.00 O +ATOM 6363 CB PRO 404 -14.149 12.697 7.445 1.00 0.00 C +ATOM 6364 CG PRO 404 -15.480 12.352 6.760 1.00 0.00 C +ATOM 6365 CD PRO 404 -15.293 13.237 5.468 1.00 0.00 C +ATOM 6366 HA PRO 404 -14.234 14.761 7.802 1.00 0.00 H +ATOM 6367 HB2 PRO 404 -13.410 11.966 7.116 1.00 0.00 H +ATOM 6368 HB3 PRO 404 -14.222 12.593 8.528 1.00 0.00 H +ATOM 6369 HG2 PRO 404 -15.613 11.288 6.569 1.00 0.00 H +ATOM 6370 HG3 PRO 404 -16.355 12.588 7.364 1.00 0.00 H +ATOM 6371 HD2 PRO 404 -14.848 12.584 4.707 1.00 0.00 H +ATOM 6372 HD3 PRO 404 -16.327 13.458 5.177 1.00 0.00 H +ATOM 6373 N PHE 405 -11.530 14.444 6.190 1.00 0.00 N +ATOM 6374 CA PHE 405 -10.089 14.668 6.262 1.00 0.00 C +ATOM 6375 C PHE 405 -9.687 15.870 7.140 1.00 0.00 C +ATOM 6376 O PHE 405 -10.176 16.985 6.846 1.00 0.00 O +ATOM 6377 CB PHE 405 -9.548 14.906 4.853 1.00 0.00 C +ATOM 6378 CG PHE 405 -8.016 14.788 4.772 1.00 0.00 C +ATOM 6379 CD1 PHE 405 -7.401 13.544 4.594 1.00 0.00 C +ATOM 6380 CD2 PHE 405 -7.119 15.884 4.907 1.00 0.00 C +ATOM 6381 CE1 PHE 405 -6.007 13.432 4.359 1.00 0.00 C +ATOM 6382 CE2 PHE 405 -5.815 15.748 4.545 1.00 0.00 C +ATOM 6383 CZ PHE 405 -5.227 14.567 4.192 1.00 0.00 C +ATOM 6384 H PHE 405 -11.991 14.571 5.297 1.00 0.00 H +ATOM 6385 HA PHE 405 -9.568 13.755 6.550 1.00 0.00 H +ATOM 6386 HB2 PHE 405 -10.001 14.179 4.180 1.00 0.00 H +ATOM 6387 HB3 PHE 405 -9.864 15.912 4.577 1.00 0.00 H +ATOM 6388 HD1 PHE 405 -8.039 12.678 4.687 1.00 0.00 H +ATOM 6389 HD2 PHE 405 -7.425 16.865 5.240 1.00 0.00 H +ATOM 6390 HE1 PHE 405 -5.628 12.427 4.250 1.00 0.00 H +ATOM 6391 HE2 PHE 405 -5.171 16.601 4.702 1.00 0.00 H +ATOM 6392 HZ PHE 405 -4.162 14.426 4.073 1.00 0.00 H +ATOM 6393 N PRO 406 -8.722 15.757 8.074 1.00 0.00 N +ATOM 6394 CA PRO 406 -8.339 16.898 8.977 1.00 0.00 C +ATOM 6395 C PRO 406 -7.146 17.712 8.429 1.00 0.00 C +ATOM 6396 O PRO 406 -7.080 18.923 8.513 1.00 0.00 O +ATOM 6397 CB PRO 406 -8.062 16.211 10.346 1.00 0.00 C +ATOM 6398 CG PRO 406 -8.507 14.777 10.221 1.00 0.00 C +ATOM 6399 CD PRO 406 -8.351 14.496 8.768 1.00 0.00 C +ATOM 6400 HA PRO 406 -9.289 17.395 9.174 1.00 0.00 H +ATOM 6401 HB2 PRO 406 -6.977 16.158 10.436 1.00 0.00 H +ATOM 6402 HB3 PRO 406 -8.594 16.716 11.152 1.00 0.00 H +ATOM 6403 HG2 PRO 406 -7.940 14.154 10.914 1.00 0.00 H +ATOM 6404 HG3 PRO 406 -9.577 14.734 10.422 1.00 0.00 H +ATOM 6405 HD2 PRO 406 -7.303 14.246 8.561 1.00 0.00 H +ATOM 6406 HD3 PRO 406 -9.005 13.670 8.460 1.00 0.00 H +ATOM 6407 N TYR 407 -6.120 17.075 7.924 1.00 0.00 N +ATOM 6408 CA TYR 407 -4.803 17.636 7.575 1.00 0.00 C +ATOM 6409 C TYR 407 -4.754 18.585 6.297 1.00 0.00 C +ATOM 6410 O TYR 407 -3.815 18.479 5.552 1.00 0.00 O +ATOM 6411 CB TYR 407 -3.738 16.500 7.565 1.00 0.00 C +ATOM 6412 CG TYR 407 -3.725 15.587 8.766 1.00 0.00 C +ATOM 6413 CD1 TYR 407 -3.298 16.028 10.000 1.00 0.00 C +ATOM 6414 CD2 TYR 407 -4.228 14.315 8.642 1.00 0.00 C +ATOM 6415 CE1 TYR 407 -3.368 15.161 11.090 1.00 0.00 C +ATOM 6416 CE2 TYR 407 -4.356 13.396 9.752 1.00 0.00 C +ATOM 6417 CZ TYR 407 -3.924 13.884 10.999 1.00 0.00 C +ATOM 6418 OH TYR 407 -4.233 13.138 12.056 1.00 0.00 O +ATOM 6419 H TYR 407 -6.186 16.064 7.893 1.00 0.00 H +ATOM 6420 HA TYR 407 -4.406 18.311 8.333 1.00 0.00 H +ATOM 6421 HB2 TYR 407 -3.827 15.918 6.648 1.00 0.00 H +ATOM 6422 HB3 TYR 407 -2.765 16.966 7.412 1.00 0.00 H +ATOM 6423 HD1 TYR 407 -2.855 16.987 10.224 1.00 0.00 H +ATOM 6424 HD2 TYR 407 -4.720 14.095 7.706 1.00 0.00 H +ATOM 6425 HE1 TYR 407 -3.046 15.465 12.075 1.00 0.00 H +ATOM 6426 HE2 TYR 407 -4.845 12.434 9.738 1.00 0.00 H +ATOM 6427 HH TYR 407 -4.679 12.316 11.840 1.00 0.00 H +ATOM 6428 N ARG 408 -5.737 19.407 6.082 1.00 0.00 N +ATOM 6429 CA ARG 408 -5.768 20.338 4.935 1.00 0.00 C +ATOM 6430 C ARG 408 -4.500 21.172 4.986 1.00 0.00 C +ATOM 6431 O ARG 408 -3.758 21.244 4.042 1.00 0.00 O +ATOM 6432 CB ARG 408 -6.959 21.327 4.919 1.00 0.00 C +ATOM 6433 CG ARG 408 -8.265 20.850 4.414 1.00 0.00 C +ATOM 6434 CD ARG 408 -8.202 20.563 2.858 1.00 0.00 C +ATOM 6435 NE ARG 408 -9.511 19.952 2.393 1.00 0.00 N +ATOM 6436 CZ ARG 408 -9.663 18.842 1.637 1.00 0.00 C +ATOM 6437 NH1 ARG 408 -8.906 18.543 0.650 1.00 0.00 N1+ +ATOM 6438 NH2 ARG 408 -10.768 18.126 1.638 1.00 0.00 N +ATOM 6439 H ARG 408 -6.422 19.538 6.817 1.00 0.00 H +ATOM 6440 HA ARG 408 -5.708 19.819 3.978 1.00 0.00 H +ATOM 6441 HB2 ARG 408 -7.293 21.819 5.832 1.00 0.00 H +ATOM 6442 HB3 ARG 408 -6.725 22.123 4.212 1.00 0.00 H +ATOM 6443 HG2 ARG 408 -8.682 19.952 4.868 1.00 0.00 H +ATOM 6444 HG3 ARG 408 -8.930 21.707 4.519 1.00 0.00 H +ATOM 6445 HD2 ARG 408 -7.912 21.494 2.370 1.00 0.00 H +ATOM 6446 HD3 ARG 408 -7.382 19.860 2.710 1.00 0.00 H +ATOM 6447 HE ARG 408 -10.355 20.309 2.819 1.00 0.00 H +ATOM 6448 HH11 ARG 408 -8.277 19.204 0.218 1.00 0.00 H +ATOM 6449 HH12 ARG 408 -9.206 17.699 0.184 1.00 0.00 H +ATOM 6450 HH21 ARG 408 -11.454 18.410 2.323 1.00 0.00 H +ATOM 6451 HH22 ARG 408 -10.913 17.467 0.886 1.00 0.00 H +ATOM 6452 N ALA 409 -4.259 21.920 6.048 1.00 0.00 N +ATOM 6453 CA ALA 409 -3.205 22.931 6.092 1.00 0.00 C +ATOM 6454 C ALA 409 -1.930 22.399 6.850 1.00 0.00 C +ATOM 6455 O ALA 409 -2.011 21.500 7.661 1.00 0.00 O +ATOM 6456 CB ALA 409 -3.774 24.291 6.540 1.00 0.00 C +ATOM 6457 H ALA 409 -4.806 21.586 6.832 1.00 0.00 H +ATOM 6458 HA ALA 409 -2.824 23.086 5.083 1.00 0.00 H +ATOM 6459 HB1 ALA 409 -4.516 24.680 5.843 1.00 0.00 H +ATOM 6460 HB2 ALA 409 -2.866 24.893 6.581 1.00 0.00 H +ATOM 6461 HB3 ALA 409 -4.333 24.134 7.462 1.00 0.00 H +ATOM 6462 N GLY 410 -0.772 23.082 6.790 1.00 0.00 N +ATOM 6463 CA GLY 410 0.268 22.986 7.794 1.00 0.00 C +ATOM 6464 C GLY 410 1.137 21.759 7.672 1.00 0.00 C +ATOM 6465 O GLY 410 2.260 21.777 8.212 1.00 0.00 O +ATOM 6466 H GLY 410 -0.708 23.803 6.082 1.00 0.00 H +ATOM 6467 HA2 GLY 410 0.822 23.920 7.700 1.00 0.00 H +ATOM 6468 HA3 GLY 410 -0.191 22.908 8.780 1.00 0.00 H +ATOM 6469 N ASN 411 0.725 20.770 6.853 1.00 0.00 N +ATOM 6470 CA ASN 411 1.551 19.623 6.651 1.00 0.00 C +ATOM 6471 C ASN 411 2.717 19.890 5.750 1.00 0.00 C +ATOM 6472 O ASN 411 2.538 20.524 4.745 1.00 0.00 O +ATOM 6473 CB ASN 411 0.571 18.470 6.086 1.00 0.00 C +ATOM 6474 CG ASN 411 1.251 17.177 5.780 1.00 0.00 C +ATOM 6475 ND2 ASN 411 1.891 16.549 6.697 1.00 0.00 N +ATOM 6476 OD1 ASN 411 1.318 16.701 4.699 1.00 0.00 O +ATOM 6477 H ASN 411 -0.267 20.767 6.648 1.00 0.00 H +ATOM 6478 HA ASN 411 1.879 19.341 7.652 1.00 0.00 H +ATOM 6479 HB2 ASN 411 -0.251 18.362 6.793 1.00 0.00 H +ATOM 6480 HB3 ASN 411 -0.012 18.761 5.212 1.00 0.00 H +ATOM 6481 HD21 ASN 411 1.698 16.833 7.650 1.00 0.00 H +ATOM 6482 HD22 ASN 411 2.482 15.762 6.458 1.00 0.00 H +ATOM 6483 N LEU 412 3.881 19.346 5.993 1.00 0.00 N +ATOM 6484 CA LEU 412 4.991 19.337 5.035 1.00 0.00 C +ATOM 6485 C LEU 412 5.056 18.201 4.024 1.00 0.00 C +ATOM 6486 O LEU 412 5.151 18.416 2.853 1.00 0.00 O +ATOM 6487 CB LEU 412 6.233 19.480 5.879 1.00 0.00 C +ATOM 6488 CG LEU 412 7.430 19.877 5.015 1.00 0.00 C +ATOM 6489 CD1 LEU 412 7.400 21.349 4.742 1.00 0.00 C +ATOM 6490 CD2 LEU 412 8.775 19.819 5.816 1.00 0.00 C +ATOM 6491 H LEU 412 4.030 18.783 6.822 1.00 0.00 H +ATOM 6492 HA LEU 412 4.872 20.134 4.301 1.00 0.00 H +ATOM 6493 HB2 LEU 412 6.027 20.248 6.624 1.00 0.00 H +ATOM 6494 HB3 LEU 412 6.378 18.516 6.367 1.00 0.00 H +ATOM 6495 HG LEU 412 7.464 19.277 4.106 1.00 0.00 H +ATOM 6496 HD11 LEU 412 8.164 21.586 4.002 1.00 0.00 H +ATOM 6497 HD12 LEU 412 7.391 22.034 5.590 1.00 0.00 H +ATOM 6498 HD13 LEU 412 6.421 21.489 4.283 1.00 0.00 H +ATOM 6499 HD21 LEU 412 8.733 18.814 6.236 1.00 0.00 H +ATOM 6500 HD22 LEU 412 9.661 19.750 5.185 1.00 0.00 H +ATOM 6501 HD23 LEU 412 8.841 20.586 6.588 1.00 0.00 H +ATOM 6502 N TYR 413 4.922 16.967 4.558 1.00 0.00 N +ATOM 6503 CA TYR 413 4.671 15.763 3.803 1.00 0.00 C +ATOM 6504 C TYR 413 3.898 14.734 4.536 1.00 0.00 C +ATOM 6505 O TYR 413 3.703 14.655 5.716 1.00 0.00 O +ATOM 6506 CB TYR 413 6.046 15.118 3.335 1.00 0.00 C +ATOM 6507 CG TYR 413 7.169 15.234 4.256 1.00 0.00 C +ATOM 6508 CD1 TYR 413 7.408 14.259 5.203 1.00 0.00 C +ATOM 6509 CD2 TYR 413 8.102 16.315 4.202 1.00 0.00 C +ATOM 6510 CE1 TYR 413 8.386 14.356 6.262 1.00 0.00 C +ATOM 6511 CE2 TYR 413 9.129 16.376 5.146 1.00 0.00 C +ATOM 6512 CZ TYR 413 9.231 15.469 6.205 1.00 0.00 C +ATOM 6513 OH TYR 413 10.158 15.628 7.142 1.00 0.00 O +ATOM 6514 H TYR 413 4.794 16.907 5.561 1.00 0.00 H +ATOM 6515 HA TYR 413 4.071 15.903 2.904 1.00 0.00 H +ATOM 6516 HB2 TYR 413 5.804 14.096 3.042 1.00 0.00 H +ATOM 6517 HB3 TYR 413 6.359 15.567 2.393 1.00 0.00 H +ATOM 6518 HD1 TYR 413 6.725 13.426 5.279 1.00 0.00 H +ATOM 6519 HD2 TYR 413 8.036 17.052 3.414 1.00 0.00 H +ATOM 6520 HE1 TYR 413 8.484 13.568 6.994 1.00 0.00 H +ATOM 6521 HE2 TYR 413 9.851 17.179 5.157 1.00 0.00 H +ATOM 6522 HH TYR 413 10.917 16.125 6.829 1.00 0.00 H +ATOM 6523 N ASN 414 3.467 13.674 3.800 1.00 0.00 N +ATOM 6524 CA ASN 414 3.222 12.302 4.231 1.00 0.00 C +ATOM 6525 C ASN 414 4.464 11.373 4.217 1.00 0.00 C +ATOM 6526 O ASN 414 5.426 11.651 3.602 1.00 0.00 O +ATOM 6527 CB ASN 414 2.173 11.740 3.225 1.00 0.00 C +ATOM 6528 CG ASN 414 1.468 10.497 3.671 1.00 0.00 C +ATOM 6529 ND2 ASN 414 0.469 10.618 4.441 1.00 0.00 N +ATOM 6530 OD1 ASN 414 1.832 9.347 3.430 1.00 0.00 O +ATOM 6531 H ASN 414 3.664 13.862 2.824 1.00 0.00 H +ATOM 6532 HA ASN 414 2.778 12.420 5.220 1.00 0.00 H +ATOM 6533 HB2 ASN 414 1.411 12.485 2.995 1.00 0.00 H +ATOM 6534 HB3 ASN 414 2.644 11.582 2.254 1.00 0.00 H +ATOM 6535 HD21 ASN 414 0.150 11.516 4.785 1.00 0.00 H +ATOM 6536 HD22 ASN 414 0.054 9.737 4.721 1.00 0.00 H +ATOM 6537 N LEU 415 4.493 10.278 5.002 1.00 0.00 N +ATOM 6538 CA LEU 415 5.627 9.435 5.135 1.00 0.00 C +ATOM 6539 C LEU 415 5.119 7.957 5.344 1.00 0.00 C +ATOM 6540 O LEU 415 3.972 7.726 5.683 1.00 0.00 O +ATOM 6541 CB LEU 415 6.338 9.867 6.485 1.00 0.00 C +ATOM 6542 CG LEU 415 7.310 8.882 7.201 1.00 0.00 C +ATOM 6543 CD1 LEU 415 8.641 8.752 6.519 1.00 0.00 C +ATOM 6544 CD2 LEU 415 7.608 9.452 8.557 1.00 0.00 C +ATOM 6545 H LEU 415 3.688 9.927 5.506 1.00 0.00 H +ATOM 6546 HA LEU 415 6.309 9.501 4.287 1.00 0.00 H +ATOM 6547 HB2 LEU 415 6.888 10.798 6.347 1.00 0.00 H +ATOM 6548 HB3 LEU 415 5.622 10.089 7.276 1.00 0.00 H +ATOM 6549 HG LEU 415 6.817 7.913 7.284 1.00 0.00 H +ATOM 6550 HD11 LEU 415 9.228 9.670 6.559 1.00 0.00 H +ATOM 6551 HD12 LEU 415 8.416 8.420 5.506 1.00 0.00 H +ATOM 6552 HD13 LEU 415 9.134 7.901 6.990 1.00 0.00 H +ATOM 6553 HD21 LEU 415 8.324 8.733 8.955 1.00 0.00 H +ATOM 6554 HD22 LEU 415 8.095 10.418 8.693 1.00 0.00 H +ATOM 6555 HD23 LEU 415 6.826 9.331 9.307 1.00 0.00 H +ATOM 6556 N ARG 416 5.933 7.017 4.881 1.00 0.00 N +ATOM 6557 CA ARG 416 5.664 5.594 4.875 1.00 0.00 C +ATOM 6558 C ARG 416 6.913 4.671 4.944 1.00 0.00 C +ATOM 6559 O ARG 416 7.996 4.961 4.498 1.00 0.00 O +ATOM 6560 CB ARG 416 4.780 5.234 3.651 1.00 0.00 C +ATOM 6561 CG ARG 416 5.262 5.583 2.237 1.00 0.00 C +ATOM 6562 CD ARG 416 4.136 5.126 1.318 1.00 0.00 C +ATOM 6563 NE ARG 416 4.409 5.478 -0.086 1.00 0.00 N +ATOM 6564 CZ ARG 416 3.742 4.864 -1.060 1.00 0.00 C +ATOM 6565 NH1 ARG 416 2.627 4.171 -0.901 1.00 0.00 N1+ +ATOM 6566 NH2 ARG 416 4.175 4.903 -2.275 1.00 0.00 N +ATOM 6567 H ARG 416 6.882 7.340 4.733 1.00 0.00 H +ATOM 6568 HA ARG 416 5.061 5.450 5.771 1.00 0.00 H +ATOM 6569 HB2 ARG 416 4.626 4.155 3.647 1.00 0.00 H +ATOM 6570 HB3 ARG 416 3.830 5.749 3.799 1.00 0.00 H +ATOM 6571 HG2 ARG 416 5.373 6.664 2.154 1.00 0.00 H +ATOM 6572 HG3 ARG 416 6.130 4.941 2.088 1.00 0.00 H +ATOM 6573 HD2 ARG 416 3.892 4.075 1.476 1.00 0.00 H +ATOM 6574 HD3 ARG 416 3.269 5.673 1.689 1.00 0.00 H +ATOM 6575 HE ARG 416 5.282 5.967 -0.221 1.00 0.00 H +ATOM 6576 HH11 ARG 416 2.165 4.022 -0.015 1.00 0.00 H +ATOM 6577 HH12 ARG 416 2.325 3.614 -1.687 1.00 0.00 H +ATOM 6578 HH21 ARG 416 5.049 5.394 -2.403 1.00 0.00 H +ATOM 6579 HH22 ARG 416 3.808 4.329 -3.020 1.00 0.00 H +ATOM 6580 N TYR 417 6.669 3.506 5.564 1.00 0.00 N +ATOM 6581 CA TYR 417 7.514 2.415 5.896 1.00 0.00 C +ATOM 6582 C TYR 417 6.865 1.143 5.294 1.00 0.00 C +ATOM 6583 O TYR 417 5.653 0.999 5.328 1.00 0.00 O +ATOM 6584 CB TYR 417 7.756 2.300 7.346 1.00 0.00 C +ATOM 6585 CG TYR 417 7.595 3.579 8.212 1.00 0.00 C +ATOM 6586 CD1 TYR 417 6.353 4.202 8.492 1.00 0.00 C +ATOM 6587 CD2 TYR 417 8.725 4.205 8.800 1.00 0.00 C +ATOM 6588 CE1 TYR 417 6.235 5.214 9.480 1.00 0.00 C +ATOM 6589 CE2 TYR 417 8.664 5.336 9.756 1.00 0.00 C +ATOM 6590 CZ TYR 417 7.344 5.808 10.037 1.00 0.00 C +ATOM 6591 OH TYR 417 7.149 6.891 10.865 1.00 0.00 O +ATOM 6592 H TYR 417 5.722 3.431 5.914 1.00 0.00 H +ATOM 6593 HA TYR 417 8.500 2.592 5.466 1.00 0.00 H +ATOM 6594 HB2 TYR 417 6.979 1.638 7.727 1.00 0.00 H +ATOM 6595 HB3 TYR 417 8.738 1.853 7.505 1.00 0.00 H +ATOM 6596 HD1 TYR 417 5.485 3.848 7.955 1.00 0.00 H +ATOM 6597 HD2 TYR 417 9.689 3.766 8.589 1.00 0.00 H +ATOM 6598 HE1 TYR 417 5.305 5.739 9.640 1.00 0.00 H +ATOM 6599 HE2 TYR 417 9.588 5.788 10.088 1.00 0.00 H +ATOM 6600 HH TYR 417 6.240 7.190 10.944 1.00 0.00 H +ATOM 6601 N MET 418 7.719 0.271 4.658 1.00 0.00 N +ATOM 6602 CA MET 418 7.259 -0.794 3.731 1.00 0.00 C +ATOM 6603 C MET 418 8.259 -1.858 3.628 1.00 0.00 C +ATOM 6604 O MET 418 9.499 -1.670 3.422 1.00 0.00 O +ATOM 6605 CB MET 418 6.851 -0.220 2.331 1.00 0.00 C +ATOM 6606 CG MET 418 5.546 0.530 2.319 1.00 0.00 C +ATOM 6607 SD MET 418 5.026 0.818 0.629 1.00 0.00 S +ATOM 6608 CE MET 418 6.439 1.774 -0.132 1.00 0.00 C +ATOM 6609 H MET 418 8.682 0.582 4.614 1.00 0.00 H +ATOM 6610 HA MET 418 6.385 -1.189 4.249 1.00 0.00 H +ATOM 6611 HB2 MET 418 7.679 0.352 1.913 1.00 0.00 H +ATOM 6612 HB3 MET 418 6.800 -1.092 1.678 1.00 0.00 H +ATOM 6613 HG2 MET 418 4.816 -0.052 2.881 1.00 0.00 H +ATOM 6614 HG3 MET 418 5.687 1.506 2.783 1.00 0.00 H +ATOM 6615 HE1 MET 418 6.353 1.784 -1.225 1.00 0.00 H +ATOM 6616 HE2 MET 418 6.447 2.801 0.254 1.00 0.00 H +ATOM 6617 HE3 MET 418 7.435 1.420 0.161 1.00 0.00 H +ATOM 6618 N VAL 419 7.879 -3.131 3.727 1.00 0.00 N +ATOM 6619 CA VAL 419 8.725 -4.300 3.625 1.00 0.00 C +ATOM 6620 C VAL 419 7.892 -5.518 3.082 1.00 0.00 C +ATOM 6621 O VAL 419 6.718 -5.554 3.390 1.00 0.00 O +ATOM 6622 CB VAL 419 9.355 -4.627 4.950 1.00 0.00 C +ATOM 6623 CG1 VAL 419 8.439 -5.327 5.996 1.00 0.00 C +ATOM 6624 CG2 VAL 419 10.619 -5.526 4.752 1.00 0.00 C +ATOM 6625 H VAL 419 6.890 -3.267 3.900 1.00 0.00 H +ATOM 6626 HA VAL 419 9.532 -4.111 2.918 1.00 0.00 H +ATOM 6627 HB VAL 419 9.632 -3.671 5.395 1.00 0.00 H +ATOM 6628 HG11 VAL 419 7.582 -4.690 6.219 1.00 0.00 H +ATOM 6629 HG12 VAL 419 8.062 -6.281 5.628 1.00 0.00 H +ATOM 6630 HG13 VAL 419 9.081 -5.353 6.876 1.00 0.00 H +ATOM 6631 HG21 VAL 419 11.127 -5.516 5.716 1.00 0.00 H +ATOM 6632 HG22 VAL 419 11.328 -4.924 4.184 1.00 0.00 H +ATOM 6633 HG23 VAL 419 10.323 -6.466 4.285 1.00 0.00 H +ATOM 6634 N SER 420 8.445 -6.487 2.407 1.00 0.00 N +ATOM 6635 CA SER 420 7.808 -7.682 1.876 1.00 0.00 C +ATOM 6636 C SER 420 8.676 -8.972 1.976 1.00 0.00 C +ATOM 6637 O SER 420 9.891 -8.834 1.925 1.00 0.00 O +ATOM 6638 CB SER 420 7.393 -7.486 0.422 1.00 0.00 C +ATOM 6639 OG SER 420 8.485 -7.589 -0.430 1.00 0.00 O +ATOM 6640 H SER 420 9.452 -6.521 2.305 1.00 0.00 H +ATOM 6641 HA SER 420 6.935 -7.949 2.471 1.00 0.00 H +ATOM 6642 HB2 SER 420 6.572 -8.161 0.183 1.00 0.00 H +ATOM 6643 HB3 SER 420 6.970 -6.498 0.241 1.00 0.00 H +ATOM 6644 HG SER 420 9.056 -6.841 -0.238 1.00 0.00 H +ATOM 6645 N TRP 421 8.024 -10.135 2.147 1.00 0.00 N +ATOM 6646 CA TRP 421 8.665 -11.328 2.539 1.00 0.00 C +ATOM 6647 C TRP 421 8.041 -12.597 1.858 1.00 0.00 C +ATOM 6648 O TRP 421 6.922 -12.604 1.415 1.00 0.00 O +ATOM 6649 CB TRP 421 8.632 -11.488 4.037 1.00 0.00 C +ATOM 6650 CG TRP 421 7.337 -11.645 4.778 1.00 0.00 C +ATOM 6651 CD1 TRP 421 6.646 -12.807 5.030 1.00 0.00 C +ATOM 6652 CD2 TRP 421 6.473 -10.557 5.348 1.00 0.00 C +ATOM 6653 CE2 TRP 421 5.292 -11.132 5.974 1.00 0.00 C +ATOM 6654 CE3 TRP 421 6.470 -9.160 5.417 1.00 0.00 C +ATOM 6655 NE1 TRP 421 5.458 -12.467 5.755 1.00 0.00 N +ATOM 6656 CZ2 TRP 421 4.317 -10.294 6.603 1.00 0.00 C +ATOM 6657 CZ3 TRP 421 5.599 -8.330 6.054 1.00 0.00 C +ATOM 6658 CH2 TRP 421 4.461 -8.943 6.685 1.00 0.00 C +ATOM 6659 H TRP 421 7.012 -10.108 2.186 1.00 0.00 H +ATOM 6660 HA TRP 421 9.705 -11.229 2.226 1.00 0.00 H +ATOM 6661 HB2 TRP 421 9.228 -12.365 4.292 1.00 0.00 H +ATOM 6662 HB3 TRP 421 9.195 -10.645 4.436 1.00 0.00 H +ATOM 6663 HD1 TRP 421 6.900 -13.817 4.743 1.00 0.00 H +ATOM 6664 HE1 TRP 421 4.837 -13.152 6.162 1.00 0.00 H +ATOM 6665 HE3 TRP 421 7.356 -8.783 4.928 1.00 0.00 H +ATOM 6666 HZ2 TRP 421 3.403 -10.726 6.984 1.00 0.00 H +ATOM 6667 HZ3 TRP 421 5.696 -7.255 6.033 1.00 0.00 H +ATOM 6668 HH2 TRP 421 3.785 -8.564 7.437 1.00 0.00 H +ATOM 6669 N LYS 422 8.751 -13.733 2.029 1.00 0.00 N +ATOM 6670 CA LYS 422 8.411 -14.995 1.390 1.00 0.00 C +ATOM 6671 C LYS 422 6.958 -15.419 1.680 1.00 0.00 C +ATOM 6672 O LYS 422 6.506 -15.385 2.831 1.00 0.00 O +ATOM 6673 CB LYS 422 9.335 -16.149 1.863 1.00 0.00 C +ATOM 6674 CG LYS 422 9.172 -17.439 1.168 1.00 0.00 C +ATOM 6675 CD LYS 422 9.704 -17.372 -0.322 1.00 0.00 C +ATOM 6676 CE LYS 422 9.935 -18.853 -0.733 1.00 0.00 C +ATOM 6677 NZ LYS 422 8.731 -19.500 -1.004 1.00 0.00 N1+ +ATOM 6678 H LYS 422 9.653 -13.589 2.468 1.00 0.00 H +ATOM 6679 HA LYS 422 8.449 -14.875 0.308 1.00 0.00 H +ATOM 6680 HB2 LYS 422 10.374 -15.819 1.884 1.00 0.00 H +ATOM 6681 HB3 LYS 422 9.064 -16.406 2.887 1.00 0.00 H +ATOM 6682 HG2 LYS 422 9.668 -18.307 1.602 1.00 0.00 H +ATOM 6683 HG3 LYS 422 8.115 -17.700 1.221 1.00 0.00 H +ATOM 6684 HD2 LYS 422 8.852 -17.115 -0.951 1.00 0.00 H +ATOM 6685 HD3 LYS 422 10.588 -16.754 -0.481 1.00 0.00 H +ATOM 6686 HE2 LYS 422 10.503 -18.773 -1.660 1.00 0.00 H +ATOM 6687 HE3 LYS 422 10.504 -19.559 -0.128 1.00 0.00 H +ATOM 6688 HZ1 LYS 422 8.069 -18.843 -1.392 1.00 0.00 H +ATOM 6689 HZ2 LYS 422 8.440 -19.841 -0.099 1.00 0.00 H +ATOM 6690 HZ3 LYS 422 8.888 -20.300 -1.601 1.00 0.00 H +ATOM 6691 N ASP 423 6.181 -15.704 0.593 1.00 0.00 N +ATOM 6692 CA ASP 423 4.840 -16.275 0.539 1.00 0.00 C +ATOM 6693 C ASP 423 4.630 -17.521 1.468 1.00 0.00 C +ATOM 6694 O ASP 423 3.639 -17.570 2.201 1.00 0.00 O +ATOM 6695 CB ASP 423 4.476 -16.598 -0.930 1.00 0.00 C +ATOM 6696 CG ASP 423 5.378 -17.717 -1.501 1.00 0.00 C +ATOM 6697 OD1 ASP 423 6.547 -17.801 -1.134 1.00 0.00 O +ATOM 6698 OD2 ASP 423 4.869 -18.613 -2.265 1.00 0.00 O1- +ATOM 6699 H ASP 423 6.536 -15.564 -0.345 1.00 0.00 H +ATOM 6700 HA ASP 423 4.116 -15.490 0.759 1.00 0.00 H +ATOM 6701 HB2 ASP 423 3.411 -16.800 -1.041 1.00 0.00 H +ATOM 6702 HB3 ASP 423 4.722 -15.709 -1.512 1.00 0.00 H +ATOM 6703 N ASP 424 5.563 -18.480 1.612 1.00 0.00 N +ATOM 6704 CA ASP 424 5.406 -19.543 2.594 1.00 0.00 C +ATOM 6705 C ASP 424 6.347 -19.448 3.790 1.00 0.00 C +ATOM 6706 O ASP 424 6.656 -20.399 4.492 1.00 0.00 O +ATOM 6707 CB ASP 424 5.570 -20.894 1.985 1.00 0.00 C +ATOM 6708 CG ASP 424 6.937 -21.295 1.341 1.00 0.00 C +ATOM 6709 OD1 ASP 424 7.061 -22.385 0.740 1.00 0.00 O +ATOM 6710 OD2 ASP 424 7.949 -20.580 1.505 1.00 0.00 O1- +ATOM 6711 H ASP 424 6.285 -18.585 0.909 1.00 0.00 H +ATOM 6712 HA ASP 424 4.386 -19.540 2.978 1.00 0.00 H +ATOM 6713 HB2 ASP 424 5.264 -21.523 2.821 1.00 0.00 H +ATOM 6714 HB3 ASP 424 4.733 -21.070 1.308 1.00 0.00 H +ATOM 6715 N GLY 425 7.019 -18.287 4.019 1.00 0.00 N +ATOM 6716 CA GLY 425 7.995 -18.214 5.136 1.00 0.00 C +ATOM 6717 C GLY 425 7.344 -18.632 6.501 1.00 0.00 C +ATOM 6718 O GLY 425 6.136 -18.463 6.712 1.00 0.00 O +ATOM 6719 H GLY 425 6.732 -17.500 3.450 1.00 0.00 H +ATOM 6720 HA2 GLY 425 8.717 -18.940 4.761 1.00 0.00 H +ATOM 6721 HA3 GLY 425 8.394 -17.203 5.207 1.00 0.00 H +ATOM 6722 N ASN 426 8.183 -19.346 7.293 1.00 0.00 N +ATOM 6723 CA ASN 426 7.999 -19.560 8.720 1.00 0.00 C +ATOM 6724 C ASN 426 7.708 -18.205 9.435 1.00 0.00 C +ATOM 6725 O ASN 426 8.539 -17.360 9.387 1.00 0.00 O +ATOM 6726 CB ASN 426 9.385 -20.203 9.126 1.00 0.00 C +ATOM 6727 CG ASN 426 9.456 -20.542 10.617 1.00 0.00 C +ATOM 6728 ND2 ASN 426 9.554 -21.781 10.937 1.00 0.00 N +ATOM 6729 OD1 ASN 426 9.378 -19.738 11.510 1.00 0.00 O +ATOM 6730 H ASN 426 9.130 -19.545 6.995 1.00 0.00 H +ATOM 6731 HA ASN 426 7.154 -20.217 8.921 1.00 0.00 H +ATOM 6732 HB2 ASN 426 9.635 -21.128 8.606 1.00 0.00 H +ATOM 6733 HB3 ASN 426 10.276 -19.605 8.933 1.00 0.00 H +ATOM 6734 HD21 ASN 426 9.698 -22.491 10.229 1.00 0.00 H +ATOM 6735 HD22 ASN 426 9.611 -21.969 11.931 1.00 0.00 H +ATOM 6736 N ILE 427 6.510 -18.016 10.103 1.00 0.00 N +ATOM 6737 CA ILE 427 6.086 -16.757 10.784 1.00 0.00 C +ATOM 6738 C ILE 427 7.162 -16.260 11.808 1.00 0.00 C +ATOM 6739 O ILE 427 7.358 -15.062 12.006 1.00 0.00 O +ATOM 6740 CB ILE 427 4.746 -17.071 11.495 1.00 0.00 C +ATOM 6741 CG1 ILE 427 3.611 -16.793 10.428 1.00 0.00 C +ATOM 6742 CG2 ILE 427 4.542 -16.166 12.792 1.00 0.00 C +ATOM 6743 CD1 ILE 427 2.215 -17.240 10.849 1.00 0.00 C +ATOM 6744 H ILE 427 5.955 -18.863 10.080 1.00 0.00 H +ATOM 6745 HA ILE 427 5.887 -15.934 10.098 1.00 0.00 H +ATOM 6746 HB ILE 427 4.675 -18.116 11.797 1.00 0.00 H +ATOM 6747 HG12 ILE 427 3.584 -15.736 10.165 1.00 0.00 H +ATOM 6748 HG13 ILE 427 3.873 -17.383 9.550 1.00 0.00 H +ATOM 6749 HG21 ILE 427 5.197 -16.653 13.515 1.00 0.00 H +ATOM 6750 HG22 ILE 427 3.489 -16.219 13.069 1.00 0.00 H +ATOM 6751 HG23 ILE 427 4.751 -15.098 12.730 1.00 0.00 H +ATOM 6752 HD11 ILE 427 1.713 -16.580 11.557 1.00 0.00 H +ATOM 6753 HD12 ILE 427 2.301 -18.218 11.323 1.00 0.00 H +ATOM 6754 HD13 ILE 427 1.551 -17.403 9.999 1.00 0.00 H +ATOM 6755 N THR 428 7.890 -17.222 12.455 1.00 0.00 N +ATOM 6756 CA THR 428 8.773 -16.947 13.586 1.00 0.00 C +ATOM 6757 C THR 428 10.129 -16.416 13.073 1.00 0.00 C +ATOM 6758 O THR 428 10.761 -15.658 13.779 1.00 0.00 O +ATOM 6759 CB THR 428 8.890 -18.214 14.521 1.00 0.00 C +ATOM 6760 CG2 THR 428 9.746 -17.906 15.709 1.00 0.00 C +ATOM 6761 OG1 THR 428 7.604 -18.528 15.087 1.00 0.00 O +ATOM 6762 H THR 428 7.524 -18.157 12.324 1.00 0.00 H +ATOM 6763 HA THR 428 8.455 -16.058 14.131 1.00 0.00 H +ATOM 6764 HB THR 428 9.343 -18.988 13.901 1.00 0.00 H +ATOM 6765 HG1 THR 428 7.841 -19.403 15.403 1.00 0.00 H +ATOM 6766 HG21 THR 428 9.250 -17.119 16.277 1.00 0.00 H +ATOM 6767 HG22 THR 428 10.775 -17.672 15.436 1.00 0.00 H +ATOM 6768 HG23 THR 428 9.763 -18.855 16.246 1.00 0.00 H +ATOM 6769 N ARG 429 10.531 -16.856 11.930 1.00 0.00 N +ATOM 6770 CA ARG 429 11.699 -16.276 11.124 1.00 0.00 C +ATOM 6771 C ARG 429 11.232 -14.867 10.607 1.00 0.00 C +ATOM 6772 O ARG 429 11.956 -13.892 10.816 1.00 0.00 O +ATOM 6773 CB ARG 429 12.245 -17.194 9.936 1.00 0.00 C +ATOM 6774 CG ARG 429 13.245 -16.610 8.976 1.00 0.00 C +ATOM 6775 CD ARG 429 14.062 -17.569 8.161 1.00 0.00 C +ATOM 6776 NE ARG 429 14.976 -17.029 7.140 1.00 0.00 N +ATOM 6777 CZ ARG 429 15.179 -17.600 5.990 1.00 0.00 C +ATOM 6778 NH1 ARG 429 14.958 -18.871 5.797 1.00 0.00 N1+ +ATOM 6779 NH2 ARG 429 15.693 -16.965 4.981 1.00 0.00 N +ATOM 6780 H ARG 429 9.843 -17.504 11.564 1.00 0.00 H +ATOM 6781 HA ARG 429 12.546 -16.235 11.809 1.00 0.00 H +ATOM 6782 HB2 ARG 429 12.672 -18.032 10.486 1.00 0.00 H +ATOM 6783 HB3 ARG 429 11.446 -17.635 9.341 1.00 0.00 H +ATOM 6784 HG2 ARG 429 12.843 -15.877 8.277 1.00 0.00 H +ATOM 6785 HG3 ARG 429 13.995 -16.108 9.586 1.00 0.00 H +ATOM 6786 HD2 ARG 429 14.600 -18.169 8.895 1.00 0.00 H +ATOM 6787 HD3 ARG 429 13.341 -18.225 7.673 1.00 0.00 H +ATOM 6788 HE ARG 429 15.124 -16.031 7.092 1.00 0.00 H +ATOM 6789 HH11 ARG 429 14.943 -19.440 6.632 1.00 0.00 H +ATOM 6790 HH12 ARG 429 15.354 -19.248 4.949 1.00 0.00 H +ATOM 6791 HH21 ARG 429 15.873 -15.973 5.031 1.00 0.00 H +ATOM 6792 HH22 ARG 429 15.774 -17.469 4.109 1.00 0.00 H +ATOM 6793 N THR 430 10.059 -14.759 9.934 1.00 0.00 N +ATOM 6794 CA THR 430 9.762 -13.587 9.135 1.00 0.00 C +ATOM 6795 C THR 430 9.253 -12.492 10.063 1.00 0.00 C +ATOM 6796 O THR 430 9.309 -11.341 9.666 1.00 0.00 O +ATOM 6797 CB THR 430 8.784 -13.819 8.000 1.00 0.00 C +ATOM 6798 CG2 THR 430 9.102 -14.935 7.073 1.00 0.00 C +ATOM 6799 OG1 THR 430 7.548 -14.106 8.562 1.00 0.00 O +ATOM 6800 H THR 430 9.396 -15.525 9.957 1.00 0.00 H +ATOM 6801 HA THR 430 10.623 -13.197 8.592 1.00 0.00 H +ATOM 6802 HB THR 430 8.675 -12.881 7.456 1.00 0.00 H +ATOM 6803 HG1 THR 430 6.996 -14.533 7.903 1.00 0.00 H +ATOM 6804 HG21 THR 430 10.134 -14.907 6.724 1.00 0.00 H +ATOM 6805 HG22 THR 430 8.421 -15.039 6.228 1.00 0.00 H +ATOM 6806 HG23 THR 430 9.065 -15.883 7.609 1.00 0.00 H +ATOM 6807 N ASN 431 8.926 -12.791 11.301 1.00 0.00 N +ATOM 6808 CA ASN 431 8.600 -11.883 12.364 1.00 0.00 C +ATOM 6809 C ASN 431 9.548 -10.713 12.507 1.00 0.00 C +ATOM 6810 O ASN 431 9.133 -9.573 12.699 1.00 0.00 O +ATOM 6811 CB ASN 431 8.244 -12.639 13.665 1.00 0.00 C +ATOM 6812 CG ASN 431 7.705 -11.693 14.753 1.00 0.00 C +ATOM 6813 ND2 ASN 431 8.554 -11.089 15.546 1.00 0.00 N +ATOM 6814 OD1 ASN 431 6.531 -11.608 14.932 1.00 0.00 O +ATOM 6815 H ASN 431 8.615 -13.746 11.439 1.00 0.00 H +ATOM 6816 HA ASN 431 7.626 -11.525 12.030 1.00 0.00 H +ATOM 6817 HB2 ASN 431 7.525 -13.443 13.509 1.00 0.00 H +ATOM 6818 HB3 ASN 431 9.158 -13.077 14.065 1.00 0.00 H +ATOM 6819 HD21 ASN 431 9.548 -11.286 15.550 1.00 0.00 H +ATOM 6820 HD22 ASN 431 8.107 -10.631 16.331 1.00 0.00 H +ATOM 6821 N MET 432 10.832 -10.909 12.170 1.00 0.00 N +ATOM 6822 CA MET 432 11.887 -9.889 11.981 1.00 0.00 C +ATOM 6823 C MET 432 11.458 -8.674 11.058 1.00 0.00 C +ATOM 6824 O MET 432 11.909 -7.556 11.279 1.00 0.00 O +ATOM 6825 CB MET 432 13.117 -10.620 11.345 1.00 0.00 C +ATOM 6826 CG MET 432 12.866 -11.137 9.869 1.00 0.00 C +ATOM 6827 SD MET 432 14.235 -12.261 9.406 1.00 0.00 S +ATOM 6828 CE MET 432 15.684 -11.208 9.115 1.00 0.00 C +ATOM 6829 H MET 432 11.140 -11.865 12.039 1.00 0.00 H +ATOM 6830 HA MET 432 12.212 -9.516 12.952 1.00 0.00 H +ATOM 6831 HB2 MET 432 13.928 -9.893 11.395 1.00 0.00 H +ATOM 6832 HB3 MET 432 13.400 -11.503 11.916 1.00 0.00 H +ATOM 6833 HG2 MET 432 11.943 -11.713 9.921 1.00 0.00 H +ATOM 6834 HG3 MET 432 12.840 -10.292 9.181 1.00 0.00 H +ATOM 6835 HE1 MET 432 15.613 -10.608 8.199 1.00 0.00 H +ATOM 6836 HE2 MET 432 15.655 -10.403 9.860 1.00 0.00 H +ATOM 6837 HE3 MET 432 16.585 -11.833 9.096 1.00 0.00 H +ATOM 6838 N HID 433 10.658 -8.880 10.029 1.00 0.00 N +ATOM 6839 CA HID 433 10.284 -7.780 9.135 1.00 0.00 C +ATOM 6840 C HID 433 9.160 -6.891 9.716 1.00 0.00 C +ATOM 6841 O HID 433 9.122 -5.673 9.575 1.00 0.00 O +ATOM 6842 CB HID 433 9.841 -8.334 7.790 1.00 0.00 C +ATOM 6843 CG HID 433 10.625 -9.497 7.231 1.00 0.00 C +ATOM 6844 CD2 HID 433 10.269 -10.769 7.099 1.00 0.00 C +ATOM 6845 ND1 HID 433 11.938 -9.424 6.809 1.00 0.00 N +ATOM 6846 CE1 HID 433 12.326 -10.589 6.376 1.00 0.00 C +ATOM 6847 NE2 HID 433 11.342 -11.463 6.549 1.00 0.00 N +ATOM 6848 H HID 433 10.328 -9.825 9.869 1.00 0.00 H +ATOM 6849 HA HID 433 11.234 -7.264 8.994 1.00 0.00 H +ATOM 6850 HB2 HID 433 8.763 -8.493 7.809 1.00 0.00 H +ATOM 6851 HB3 HID 433 10.083 -7.543 7.079 1.00 0.00 H +ATOM 6852 HD1 HID 433 12.484 -8.575 6.840 1.00 0.00 H +ATOM 6853 HD2 HID 433 9.239 -11.085 7.165 1.00 0.00 H +ATOM 6854 HE1 HID 433 13.328 -10.824 6.051 1.00 0.00 H +ATOM 6855 N LEU 434 8.213 -7.515 10.375 1.00 0.00 N +ATOM 6856 CA LEU 434 7.139 -6.808 11.127 1.00 0.00 C +ATOM 6857 C LEU 434 7.746 -6.142 12.315 1.00 0.00 C +ATOM 6858 O LEU 434 7.512 -4.935 12.423 1.00 0.00 O +ATOM 6859 CB LEU 434 6.013 -7.829 11.488 1.00 0.00 C +ATOM 6860 CG LEU 434 5.352 -8.566 10.305 1.00 0.00 C +ATOM 6861 CD1 LEU 434 6.069 -9.694 9.681 1.00 0.00 C +ATOM 6862 CD2 LEU 434 3.981 -9.143 10.762 1.00 0.00 C +ATOM 6863 H LEU 434 8.241 -8.527 10.354 1.00 0.00 H +ATOM 6864 HA LEU 434 6.715 -6.112 10.403 1.00 0.00 H +ATOM 6865 HB2 LEU 434 6.276 -8.511 12.296 1.00 0.00 H +ATOM 6866 HB3 LEU 434 5.204 -7.226 11.901 1.00 0.00 H +ATOM 6867 HG LEU 434 5.203 -7.849 9.498 1.00 0.00 H +ATOM 6868 HD11 LEU 434 6.769 -9.201 9.007 1.00 0.00 H +ATOM 6869 HD12 LEU 434 5.444 -10.401 9.136 1.00 0.00 H +ATOM 6870 HD13 LEU 434 6.664 -10.274 10.387 1.00 0.00 H +ATOM 6871 HD21 LEU 434 4.075 -9.696 11.696 1.00 0.00 H +ATOM 6872 HD22 LEU 434 3.198 -8.394 10.882 1.00 0.00 H +ATOM 6873 HD23 LEU 434 3.566 -9.910 10.108 1.00 0.00 H +ATOM 6874 N SER 435 8.594 -6.841 13.011 1.00 0.00 N +ATOM 6875 CA SER 435 9.384 -6.248 14.057 1.00 0.00 C +ATOM 6876 C SER 435 10.161 -4.969 13.644 1.00 0.00 C +ATOM 6877 O SER 435 10.020 -3.975 14.300 1.00 0.00 O +ATOM 6878 CB SER 435 10.395 -7.203 14.651 1.00 0.00 C +ATOM 6879 OG SER 435 11.022 -6.681 15.790 1.00 0.00 O +ATOM 6880 H SER 435 8.764 -7.827 12.850 1.00 0.00 H +ATOM 6881 HA SER 435 8.679 -5.909 14.816 1.00 0.00 H +ATOM 6882 HB2 SER 435 9.936 -8.161 14.895 1.00 0.00 H +ATOM 6883 HB3 SER 435 11.206 -7.354 13.939 1.00 0.00 H +ATOM 6884 HG SER 435 11.625 -5.999 15.486 1.00 0.00 H +ATOM 6885 N TRP 436 10.753 -5.080 12.430 1.00 0.00 N +ATOM 6886 CA TRP 436 11.391 -3.863 11.862 1.00 0.00 C +ATOM 6887 C TRP 436 10.456 -2.688 11.591 1.00 0.00 C +ATOM 6888 O TRP 436 10.759 -1.568 12.032 1.00 0.00 O +ATOM 6889 CB TRP 436 12.180 -4.323 10.582 1.00 0.00 C +ATOM 6890 CG TRP 436 12.804 -3.152 9.925 1.00 0.00 C +ATOM 6891 CD1 TRP 436 13.996 -2.633 10.270 1.00 0.00 C +ATOM 6892 CD2 TRP 436 12.261 -2.334 8.834 1.00 0.00 C +ATOM 6893 CE2 TRP 436 13.282 -1.320 8.549 1.00 0.00 C +ATOM 6894 CE3 TRP 436 11.146 -2.323 7.903 1.00 0.00 C +ATOM 6895 NE1 TRP 436 14.269 -1.586 9.469 1.00 0.00 N +ATOM 6896 CZ2 TRP 436 13.179 -0.351 7.507 1.00 0.00 C +ATOM 6897 CZ3 TRP 436 11.047 -1.380 6.866 1.00 0.00 C +ATOM 6898 CH2 TRP 436 12.016 -0.334 6.715 1.00 0.00 C +ATOM 6899 H TRP 436 10.817 -5.980 11.970 1.00 0.00 H +ATOM 6900 HA TRP 436 12.071 -3.500 12.632 1.00 0.00 H +ATOM 6901 HB2 TRP 436 12.984 -5.025 10.801 1.00 0.00 H +ATOM 6902 HB3 TRP 436 11.506 -4.870 9.922 1.00 0.00 H +ATOM 6903 HD1 TRP 436 14.649 -3.149 10.958 1.00 0.00 H +ATOM 6904 HE1 TRP 436 15.135 -1.082 9.593 1.00 0.00 H +ATOM 6905 HE3 TRP 436 10.460 -3.156 7.947 1.00 0.00 H +ATOM 6906 HZ2 TRP 436 13.779 0.538 7.375 1.00 0.00 H +ATOM 6907 HZ3 TRP 436 10.311 -1.491 6.083 1.00 0.00 H +ATOM 6908 HH2 TRP 436 11.993 0.171 5.760 1.00 0.00 H +ATOM 6909 N ILE 437 9.293 -2.925 11.016 1.00 0.00 N +ATOM 6910 CA ILE 437 8.243 -1.904 10.675 1.00 0.00 C +ATOM 6911 C ILE 437 7.754 -1.202 11.921 1.00 0.00 C +ATOM 6912 O ILE 437 7.345 -0.057 11.897 1.00 0.00 O +ATOM 6913 CB ILE 437 7.113 -2.559 9.874 1.00 0.00 C +ATOM 6914 CG1 ILE 437 7.449 -2.701 8.359 1.00 0.00 C +ATOM 6915 CG2 ILE 437 5.713 -1.963 10.020 1.00 0.00 C +ATOM 6916 CD1 ILE 437 7.564 -1.462 7.468 1.00 0.00 C +ATOM 6917 H ILE 437 9.123 -3.908 10.841 1.00 0.00 H +ATOM 6918 HA ILE 437 8.686 -1.113 10.071 1.00 0.00 H +ATOM 6919 HB ILE 437 6.855 -3.567 10.196 1.00 0.00 H +ATOM 6920 HG12 ILE 437 8.457 -3.116 8.352 1.00 0.00 H +ATOM 6921 HG13 ILE 437 6.700 -3.292 7.832 1.00 0.00 H +ATOM 6922 HG21 ILE 437 5.001 -2.520 9.410 1.00 0.00 H +ATOM 6923 HG22 ILE 437 5.727 -0.964 9.585 1.00 0.00 H +ATOM 6924 HG23 ILE 437 5.469 -1.921 11.082 1.00 0.00 H +ATOM 6925 HD11 ILE 437 8.171 -0.665 7.896 1.00 0.00 H +ATOM 6926 HD12 ILE 437 6.579 -1.066 7.219 1.00 0.00 H +ATOM 6927 HD13 ILE 437 7.992 -1.898 6.565 1.00 0.00 H +ATOM 6928 N LYS 438 7.764 -1.950 13.047 1.00 0.00 N +ATOM 6929 CA LYS 438 7.324 -1.516 14.340 1.00 0.00 C +ATOM 6930 C LYS 438 8.352 -0.740 15.071 1.00 0.00 C +ATOM 6931 O LYS 438 8.046 0.175 15.803 1.00 0.00 O +ATOM 6932 CB LYS 438 6.806 -2.751 15.215 1.00 0.00 C +ATOM 6933 CG LYS 438 6.023 -2.270 16.373 1.00 0.00 C +ATOM 6934 CD LYS 438 5.487 -3.427 17.180 1.00 0.00 C +ATOM 6935 CE LYS 438 4.531 -2.912 18.275 1.00 0.00 C +ATOM 6936 NZ LYS 438 5.267 -2.209 19.334 1.00 0.00 N1+ +ATOM 6937 H LYS 438 8.199 -2.865 13.078 1.00 0.00 H +ATOM 6938 HA LYS 438 6.432 -0.894 14.280 1.00 0.00 H +ATOM 6939 HB2 LYS 438 6.308 -3.415 14.509 1.00 0.00 H +ATOM 6940 HB3 LYS 438 7.630 -3.409 15.491 1.00 0.00 H +ATOM 6941 HG2 LYS 438 6.586 -1.589 17.011 1.00 0.00 H +ATOM 6942 HG3 LYS 438 5.170 -1.769 15.914 1.00 0.00 H +ATOM 6943 HD2 LYS 438 4.885 -4.059 16.528 1.00 0.00 H +ATOM 6944 HD3 LYS 438 6.300 -3.927 17.707 1.00 0.00 H +ATOM 6945 HE2 LYS 438 3.805 -2.264 17.786 1.00 0.00 H +ATOM 6946 HE3 LYS 438 4.063 -3.736 18.813 1.00 0.00 H +ATOM 6947 HZ1 LYS 438 6.067 -2.713 19.689 1.00 0.00 H +ATOM 6948 HZ2 LYS 438 4.608 -2.044 20.082 1.00 0.00 H +ATOM 6949 HZ3 LYS 438 5.627 -1.282 19.156 1.00 0.00 H +ATOM 6950 N ASP 439 9.617 -1.120 14.887 1.00 0.00 N +ATOM 6951 CA ASP 439 10.766 -0.358 15.381 1.00 0.00 C +ATOM 6952 C ASP 439 10.924 1.025 14.686 1.00 0.00 C +ATOM 6953 O ASP 439 11.137 2.045 15.361 1.00 0.00 O +ATOM 6954 CB ASP 439 11.991 -1.272 15.283 1.00 0.00 C +ATOM 6955 CG ASP 439 13.430 -0.792 15.662 1.00 0.00 C +ATOM 6956 OD1 ASP 439 13.449 -0.120 16.759 1.00 0.00 O +ATOM 6957 OD2 ASP 439 14.407 -0.962 14.902 1.00 0.00 O1- +ATOM 6958 H ASP 439 9.860 -1.902 14.290 1.00 0.00 H +ATOM 6959 HA ASP 439 10.503 -0.147 16.418 1.00 0.00 H +ATOM 6960 HB2 ASP 439 11.804 -2.140 15.915 1.00 0.00 H +ATOM 6961 HB3 ASP 439 11.973 -1.677 14.271 1.00 0.00 H +ATOM 6962 N ALA 440 10.730 1.089 13.341 1.00 0.00 N +ATOM 6963 CA ALA 440 10.818 2.395 12.607 1.00 0.00 C +ATOM 6964 C ALA 440 9.675 3.341 12.963 1.00 0.00 C +ATOM 6965 O ALA 440 9.914 4.459 13.232 1.00 0.00 O +ATOM 6966 CB ALA 440 10.851 2.067 11.080 1.00 0.00 C +ATOM 6967 H ALA 440 10.591 0.219 12.841 1.00 0.00 H +ATOM 6968 HA ALA 440 11.797 2.840 12.786 1.00 0.00 H +ATOM 6969 HB1 ALA 440 10.925 3.022 10.560 1.00 0.00 H +ATOM 6970 HB2 ALA 440 9.972 1.494 10.785 1.00 0.00 H +ATOM 6971 HB3 ALA 440 11.746 1.482 10.872 1.00 0.00 H +ATOM 6972 N TYR 441 8.479 2.782 13.080 1.00 0.00 N +ATOM 6973 CA TYR 441 7.232 3.521 13.289 1.00 0.00 C +ATOM 6974 C TYR 441 7.088 3.953 14.719 1.00 0.00 C +ATOM 6975 O TYR 441 6.743 5.086 14.869 1.00 0.00 O +ATOM 6976 CB TYR 441 6.088 2.545 12.951 1.00 0.00 C +ATOM 6977 CG TYR 441 4.706 3.135 13.096 1.00 0.00 C +ATOM 6978 CD1 TYR 441 3.926 3.499 11.996 1.00 0.00 C +ATOM 6979 CD2 TYR 441 4.212 3.161 14.414 1.00 0.00 C +ATOM 6980 CE1 TYR 441 2.669 4.123 12.171 1.00 0.00 C +ATOM 6981 CE2 TYR 441 2.944 3.734 14.641 1.00 0.00 C +ATOM 6982 CZ TYR 441 2.184 4.267 13.517 1.00 0.00 C +ATOM 6983 OH TYR 441 0.950 4.804 13.748 1.00 0.00 O +ATOM 6984 H TYR 441 8.400 1.827 12.753 1.00 0.00 H +ATOM 6985 HA TYR 441 7.153 4.403 12.654 1.00 0.00 H +ATOM 6986 HB2 TYR 441 6.252 2.349 11.892 1.00 0.00 H +ATOM 6987 HB3 TYR 441 6.111 1.625 13.535 1.00 0.00 H +ATOM 6988 HD1 TYR 441 4.322 3.338 11.004 1.00 0.00 H +ATOM 6989 HD2 TYR 441 4.679 2.639 15.235 1.00 0.00 H +ATOM 6990 HE1 TYR 441 2.058 4.498 11.364 1.00 0.00 H +ATOM 6991 HE2 TYR 441 2.523 3.587 15.625 1.00 0.00 H +ATOM 6992 HH TYR 441 0.692 5.371 13.017 1.00 0.00 H +ATOM 6993 N ASP 442 7.267 3.083 15.780 1.00 0.00 N +ATOM 6994 CA ASP 442 7.465 3.521 17.164 1.00 0.00 C +ATOM 6995 C ASP 442 8.588 4.548 17.344 1.00 0.00 C +ATOM 6996 O ASP 442 8.567 5.335 18.288 1.00 0.00 O +ATOM 6997 CB ASP 442 7.728 2.322 18.193 1.00 0.00 C +ATOM 6998 CG ASP 442 6.607 1.328 18.268 1.00 0.00 C +ATOM 6999 OD1 ASP 442 6.647 0.321 19.070 1.00 0.00 O +ATOM 7000 OD2 ASP 442 5.576 1.515 17.626 1.00 0.00 O1- +ATOM 7001 H ASP 442 7.526 2.133 15.542 1.00 0.00 H +ATOM 7002 HA ASP 442 6.512 4.000 17.386 1.00 0.00 H +ATOM 7003 HB2 ASP 442 8.633 1.766 17.948 1.00 0.00 H +ATOM 7004 HB3 ASP 442 7.926 2.709 19.193 1.00 0.00 H +ATOM 7005 N TYR 443 9.709 4.523 16.547 1.00 0.00 N +ATOM 7006 CA TYR 443 10.754 5.596 16.798 1.00 0.00 C +ATOM 7007 C TYR 443 10.238 7.051 16.559 1.00 0.00 C +ATOM 7008 O TYR 443 10.534 7.974 17.247 1.00 0.00 O +ATOM 7009 CB TYR 443 12.050 5.425 15.951 1.00 0.00 C +ATOM 7010 CG TYR 443 13.073 6.547 15.949 1.00 0.00 C +ATOM 7011 CD1 TYR 443 13.609 6.885 17.178 1.00 0.00 C +ATOM 7012 CD2 TYR 443 13.473 7.242 14.760 1.00 0.00 C +ATOM 7013 CE1 TYR 443 14.530 7.934 17.241 1.00 0.00 C +ATOM 7014 CE2 TYR 443 14.377 8.306 14.846 1.00 0.00 C +ATOM 7015 CZ TYR 443 14.868 8.710 16.128 1.00 0.00 C +ATOM 7016 OH TYR 443 15.801 9.698 16.292 1.00 0.00 O +ATOM 7017 H TYR 443 9.767 3.855 15.788 1.00 0.00 H +ATOM 7018 HA TYR 443 11.014 5.573 17.856 1.00 0.00 H +ATOM 7019 HB2 TYR 443 12.577 4.537 16.299 1.00 0.00 H +ATOM 7020 HB3 TYR 443 11.801 5.166 14.922 1.00 0.00 H +ATOM 7021 HD1 TYR 443 13.267 6.396 18.079 1.00 0.00 H +ATOM 7022 HD2 TYR 443 13.061 6.893 13.825 1.00 0.00 H +ATOM 7023 HE1 TYR 443 14.996 8.178 18.184 1.00 0.00 H +ATOM 7024 HE2 TYR 443 14.718 8.882 13.998 1.00 0.00 H +ATOM 7025 HH TYR 443 15.918 9.862 17.230 1.00 0.00 H +ATOM 7026 N MET 444 9.507 7.128 15.462 1.00 0.00 N +ATOM 7027 CA MET 444 8.935 8.320 14.800 1.00 0.00 C +ATOM 7028 C MET 444 7.805 9.011 15.619 1.00 0.00 C +ATOM 7029 O MET 444 7.563 10.159 15.374 1.00 0.00 O +ATOM 7030 CB MET 444 8.655 8.182 13.316 1.00 0.00 C +ATOM 7031 CG MET 444 9.953 7.862 12.496 1.00 0.00 C +ATOM 7032 SD MET 444 11.269 9.177 12.409 1.00 0.00 S +ATOM 7033 CE MET 444 10.379 10.534 11.624 1.00 0.00 C +ATOM 7034 H MET 444 9.444 6.233 14.993 1.00 0.00 H +ATOM 7035 HA MET 444 9.737 9.046 14.936 1.00 0.00 H +ATOM 7036 HB2 MET 444 7.906 7.406 13.157 1.00 0.00 H +ATOM 7037 HB3 MET 444 8.210 9.078 12.883 1.00 0.00 H +ATOM 7038 HG2 MET 444 10.436 6.973 12.901 1.00 0.00 H +ATOM 7039 HG3 MET 444 9.659 7.626 11.473 1.00 0.00 H +ATOM 7040 HE1 MET 444 11.184 11.169 11.234 1.00 0.00 H +ATOM 7041 HE2 MET 444 9.734 10.081 10.861 1.00 0.00 H +ATOM 7042 HE3 MET 444 9.632 11.055 12.236 1.00 0.00 H +ATOM 7043 N THR 445 7.237 8.335 16.548 1.00 0.00 N +ATOM 7044 CA THR 445 6.238 8.780 17.499 1.00 0.00 C +ATOM 7045 C THR 445 6.260 10.239 17.976 1.00 0.00 C +ATOM 7046 O THR 445 5.208 10.854 18.046 1.00 0.00 O +ATOM 7047 CB THR 445 5.882 7.781 18.600 1.00 0.00 C +ATOM 7048 CG2 THR 445 4.546 8.043 19.280 1.00 0.00 C +ATOM 7049 OG1 THR 445 5.967 6.392 18.249 1.00 0.00 O +ATOM 7050 H THR 445 7.691 7.447 16.726 1.00 0.00 H +ATOM 7051 HA THR 445 5.322 8.700 16.914 1.00 0.00 H +ATOM 7052 HB THR 445 6.647 7.875 19.372 1.00 0.00 H +ATOM 7053 HG1 THR 445 6.139 5.890 19.049 1.00 0.00 H +ATOM 7054 HG21 THR 445 3.786 8.026 18.499 1.00 0.00 H +ATOM 7055 HG22 THR 445 4.655 9.046 19.691 1.00 0.00 H +ATOM 7056 HG23 THR 445 4.436 7.320 20.089 1.00 0.00 H +ATOM 7057 N PRO 446 7.487 10.736 18.265 1.00 0.00 N +ATOM 7058 CA PRO 446 7.513 12.107 18.793 1.00 0.00 C +ATOM 7059 C PRO 446 7.512 13.217 17.763 1.00 0.00 C +ATOM 7060 O PRO 446 7.133 14.337 18.073 1.00 0.00 O +ATOM 7061 CB PRO 446 8.915 12.162 19.544 1.00 0.00 C +ATOM 7062 CG PRO 446 9.133 10.766 19.900 1.00 0.00 C +ATOM 7063 CD PRO 446 8.707 10.045 18.645 1.00 0.00 C +ATOM 7064 HA PRO 446 6.729 12.178 19.546 1.00 0.00 H +ATOM 7065 HB2 PRO 446 9.792 12.347 18.925 1.00 0.00 H +ATOM 7066 HB3 PRO 446 8.794 12.843 20.387 1.00 0.00 H +ATOM 7067 HG2 PRO 446 10.207 10.602 19.987 1.00 0.00 H +ATOM 7068 HG3 PRO 446 8.531 10.445 20.749 1.00 0.00 H +ATOM 7069 HD2 PRO 446 9.491 10.070 17.878 1.00 0.00 H +ATOM 7070 HD3 PRO 446 8.421 9.025 18.928 1.00 0.00 H +ATOM 7071 N TYR 447 7.921 12.941 16.480 1.00 0.00 N +ATOM 7072 CA TYR 447 8.423 13.946 15.527 1.00 0.00 C +ATOM 7073 C TYR 447 7.356 14.146 14.426 1.00 0.00 C +ATOM 7074 O TYR 447 7.193 15.284 13.990 1.00 0.00 O +ATOM 7075 CB TYR 447 9.773 13.417 14.899 1.00 0.00 C +ATOM 7076 CG TYR 447 10.755 12.853 15.889 1.00 0.00 C +ATOM 7077 CD1 TYR 447 11.338 13.688 16.829 1.00 0.00 C +ATOM 7078 CD2 TYR 447 11.126 11.508 15.801 1.00 0.00 C +ATOM 7079 CE1 TYR 447 12.145 13.178 17.826 1.00 0.00 C +ATOM 7080 CE2 TYR 447 11.961 10.948 16.773 1.00 0.00 C +ATOM 7081 CZ TYR 447 12.473 11.767 17.832 1.00 0.00 C +ATOM 7082 OH TYR 447 13.328 11.308 18.766 1.00 0.00 O +ATOM 7083 H TYR 447 7.966 11.982 16.155 1.00 0.00 H +ATOM 7084 HA TYR 447 8.583 14.921 15.987 1.00 0.00 H +ATOM 7085 HB2 TYR 447 9.526 12.713 14.104 1.00 0.00 H +ATOM 7086 HB3 TYR 447 10.138 14.240 14.285 1.00 0.00 H +ATOM 7087 HD1 TYR 447 11.047 14.717 16.980 1.00 0.00 H +ATOM 7088 HD2 TYR 447 10.719 10.926 14.988 1.00 0.00 H +ATOM 7089 HE1 TYR 447 12.477 13.789 18.652 1.00 0.00 H +ATOM 7090 HE2 TYR 447 12.345 9.943 16.678 1.00 0.00 H +ATOM 7091 HH TYR 447 14.090 11.884 18.865 1.00 0.00 H +ATOM 7092 N VAL 448 6.648 13.078 14.112 1.00 0.00 N +ATOM 7093 CA VAL 448 5.412 13.078 13.248 1.00 0.00 C +ATOM 7094 C VAL 448 4.281 13.834 13.882 1.00 0.00 C +ATOM 7095 O VAL 448 4.418 14.268 15.024 1.00 0.00 O +ATOM 7096 CB VAL 448 5.000 11.678 12.766 1.00 0.00 C +ATOM 7097 CG1 VAL 448 6.167 11.002 12.006 1.00 0.00 C +ATOM 7098 CG2 VAL 448 4.399 10.764 13.896 1.00 0.00 C +ATOM 7099 H VAL 448 6.970 12.181 14.454 1.00 0.00 H +ATOM 7100 HA VAL 448 5.467 13.647 12.320 1.00 0.00 H +ATOM 7101 HB VAL 448 4.191 11.836 12.054 1.00 0.00 H +ATOM 7102 HG11 VAL 448 6.059 11.194 10.938 1.00 0.00 H +ATOM 7103 HG12 VAL 448 7.118 11.515 12.144 1.00 0.00 H +ATOM 7104 HG13 VAL 448 6.192 9.929 12.196 1.00 0.00 H +ATOM 7105 HG21 VAL 448 3.963 9.844 13.508 1.00 0.00 H +ATOM 7106 HG22 VAL 448 3.548 11.237 14.387 1.00 0.00 H +ATOM 7107 HG23 VAL 448 5.196 10.589 14.619 1.00 0.00 H +ATOM 7108 N SER 449 3.158 14.014 13.149 1.00 0.00 N +ATOM 7109 CA SER 449 1.930 14.604 13.697 1.00 0.00 C +ATOM 7110 C SER 449 1.523 13.841 15.005 1.00 0.00 C +ATOM 7111 O SER 449 1.668 12.646 15.052 1.00 0.00 O +ATOM 7112 CB SER 449 0.808 14.594 12.627 1.00 0.00 C +ATOM 7113 OG SER 449 -0.389 15.285 13.163 1.00 0.00 O +ATOM 7114 H SER 449 3.039 13.674 12.203 1.00 0.00 H +ATOM 7115 HA SER 449 2.177 15.651 13.873 1.00 0.00 H +ATOM 7116 HB2 SER 449 1.076 15.112 11.707 1.00 0.00 H +ATOM 7117 HB3 SER 449 0.533 13.548 12.495 1.00 0.00 H +ATOM 7118 HG SER 449 -1.048 14.631 13.407 1.00 0.00 H +ATOM 7119 N LYS 450 1.056 14.613 15.982 1.00 0.00 N +ATOM 7120 CA LYS 450 0.945 14.140 17.406 1.00 0.00 C +ATOM 7121 C LYS 450 -0.345 14.694 18.055 1.00 0.00 C +ATOM 7122 O LYS 450 -0.715 15.828 17.926 1.00 0.00 O +ATOM 7123 CB LYS 450 2.248 14.244 18.293 1.00 0.00 C +ATOM 7124 CG LYS 450 2.467 13.389 19.556 1.00 0.00 C +ATOM 7125 CD LYS 450 3.902 13.584 20.047 1.00 0.00 C +ATOM 7126 CE LYS 450 4.249 12.545 21.070 1.00 0.00 C +ATOM 7127 NZ LYS 450 3.641 12.773 22.316 1.00 0.00 N1+ +ATOM 7128 H LYS 450 0.740 15.538 15.718 1.00 0.00 H +ATOM 7129 HA LYS 450 0.700 13.106 17.164 1.00 0.00 H +ATOM 7130 HB2 LYS 450 3.034 13.981 17.586 1.00 0.00 H +ATOM 7131 HB3 LYS 450 2.354 15.258 18.680 1.00 0.00 H +ATOM 7132 HG2 LYS 450 1.748 13.760 20.286 1.00 0.00 H +ATOM 7133 HG3 LYS 450 2.263 12.359 19.263 1.00 0.00 H +ATOM 7134 HD2 LYS 450 4.565 13.563 19.182 1.00 0.00 H +ATOM 7135 HD3 LYS 450 4.025 14.593 20.440 1.00 0.00 H +ATOM 7136 HE2 LYS 450 3.940 11.528 20.826 1.00 0.00 H +ATOM 7137 HE3 LYS 450 5.335 12.546 21.163 1.00 0.00 H +ATOM 7138 HZ1 LYS 450 4.235 12.307 22.988 1.00 0.00 H +ATOM 7139 HZ2 LYS 450 2.720 12.374 22.430 1.00 0.00 H +ATOM 7140 HZ3 LYS 450 3.607 13.759 22.531 1.00 0.00 H +ATOM 7141 N ASP 451 -0.816 13.866 19.017 1.00 0.00 N +ATOM 7142 CA ASP 451 -2.024 14.119 19.847 1.00 0.00 C +ATOM 7143 C ASP 451 -3.196 14.674 18.969 1.00 0.00 C +ATOM 7144 O ASP 451 -3.500 15.807 19.053 1.00 0.00 O +ATOM 7145 CB ASP 451 -1.575 15.038 20.931 1.00 0.00 C +ATOM 7146 CG ASP 451 -0.381 14.608 21.801 1.00 0.00 C +ATOM 7147 OD1 ASP 451 -0.387 13.435 22.231 1.00 0.00 O +ATOM 7148 OD2 ASP 451 0.493 15.459 22.130 1.00 0.00 O1- +ATOM 7149 H ASP 451 -0.298 13.008 19.164 1.00 0.00 H +ATOM 7150 HA ASP 451 -2.413 13.185 20.251 1.00 0.00 H +ATOM 7151 HB2 ASP 451 -1.198 15.936 20.441 1.00 0.00 H +ATOM 7152 HB3 ASP 451 -2.459 15.102 21.565 1.00 0.00 H +ATOM 7153 N PRO 452 -3.842 13.796 18.142 1.00 0.00 N +ATOM 7154 CA PRO 452 -3.497 12.360 17.953 1.00 0.00 C +ATOM 7155 C PRO 452 -2.378 12.193 16.911 1.00 0.00 C +ATOM 7156 O PRO 452 -1.974 13.124 16.242 1.00 0.00 O +ATOM 7157 CB PRO 452 -4.866 11.739 17.412 1.00 0.00 C +ATOM 7158 CG PRO 452 -5.515 12.796 16.711 1.00 0.00 C +ATOM 7159 CD PRO 452 -5.068 14.068 17.465 1.00 0.00 C +ATOM 7160 HA PRO 452 -3.202 11.879 18.885 1.00 0.00 H +ATOM 7161 HB2 PRO 452 -4.768 10.881 16.747 1.00 0.00 H +ATOM 7162 HB3 PRO 452 -5.381 11.439 18.325 1.00 0.00 H +ATOM 7163 HG2 PRO 452 -5.145 12.787 15.686 1.00 0.00 H +ATOM 7164 HG3 PRO 452 -6.583 12.577 16.695 1.00 0.00 H +ATOM 7165 HD2 PRO 452 -4.847 14.811 16.689 1.00 0.00 H +ATOM 7166 HD3 PRO 452 -5.850 14.242 18.215 1.00 0.00 H +ATOM 7167 N ARG 453 -1.803 10.983 16.732 1.00 0.00 N +ATOM 7168 CA ARG 453 -0.979 10.720 15.570 1.00 0.00 C +ATOM 7169 C ARG 453 -1.739 10.728 14.236 1.00 0.00 C +ATOM 7170 O ARG 453 -2.955 10.557 14.256 1.00 0.00 O +ATOM 7171 CB ARG 453 -0.275 9.377 15.840 1.00 0.00 C +ATOM 7172 CG ARG 453 0.843 9.092 14.863 1.00 0.00 C +ATOM 7173 CD ARG 453 1.699 7.851 15.356 1.00 0.00 C +ATOM 7174 NE ARG 453 2.848 7.692 14.465 1.00 0.00 N +ATOM 7175 CZ ARG 453 3.948 7.052 14.747 1.00 0.00 C +ATOM 7176 NH1 ARG 453 4.165 6.397 15.860 1.00 0.00 N1+ +ATOM 7177 NH2 ARG 453 4.888 6.999 13.833 1.00 0.00 N +ATOM 7178 H ARG 453 -2.088 10.211 17.324 1.00 0.00 H +ATOM 7179 HA ARG 453 -0.222 11.481 15.379 1.00 0.00 H +ATOM 7180 HB2 ARG 453 0.199 9.366 16.821 1.00 0.00 H +ATOM 7181 HB3 ARG 453 -0.982 8.559 15.696 1.00 0.00 H +ATOM 7182 HG2 ARG 453 0.361 8.886 13.907 1.00 0.00 H +ATOM 7183 HG3 ARG 453 1.521 9.934 14.730 1.00 0.00 H +ATOM 7184 HD2 ARG 453 2.056 8.227 16.314 1.00 0.00 H +ATOM 7185 HD3 ARG 453 1.024 7.009 15.515 1.00 0.00 H +ATOM 7186 HE ARG 453 2.686 7.950 13.502 1.00 0.00 H +ATOM 7187 HH11 ARG 453 3.450 6.496 16.566 1.00 0.00 H +ATOM 7188 HH12 ARG 453 4.937 5.751 15.942 1.00 0.00 H +ATOM 7189 HH21 ARG 453 4.592 7.283 12.910 1.00 0.00 H +ATOM 7190 HH22 ARG 453 5.721 6.428 13.857 1.00 0.00 H +ATOM 7191 N GLY 454 -1.102 10.993 13.067 1.00 0.00 N +ATOM 7192 CA GLY 454 -1.789 11.056 11.740 1.00 0.00 C +ATOM 7193 C GLY 454 -1.581 9.993 10.744 1.00 0.00 C +ATOM 7194 O GLY 454 -0.501 9.556 10.421 1.00 0.00 O +ATOM 7195 H GLY 454 -0.121 11.219 12.959 1.00 0.00 H +ATOM 7196 HA2 GLY 454 -2.871 11.159 11.823 1.00 0.00 H +ATOM 7197 HA3 GLY 454 -1.425 11.947 11.229 1.00 0.00 H +ATOM 7198 N ALA 455 -2.686 9.453 10.237 1.00 0.00 N +ATOM 7199 CA ALA 455 -2.878 8.679 9.004 1.00 0.00 C +ATOM 7200 C ALA 455 -4.266 8.967 8.310 1.00 0.00 C +ATOM 7201 O ALA 455 -4.968 9.841 8.775 1.00 0.00 O +ATOM 7202 CB ALA 455 -2.543 7.187 9.337 1.00 0.00 C +ATOM 7203 H ALA 455 -3.560 9.930 10.428 1.00 0.00 H +ATOM 7204 HA ALA 455 -2.169 9.039 8.258 1.00 0.00 H +ATOM 7205 HB1 ALA 455 -1.560 7.097 9.799 1.00 0.00 H +ATOM 7206 HB2 ALA 455 -2.574 6.507 8.485 1.00 0.00 H +ATOM 7207 HB3 ALA 455 -3.264 6.786 10.049 1.00 0.00 H +ATOM 7208 N TYR 456 -4.695 8.214 7.284 1.00 0.00 N +ATOM 7209 CA TYR 456 -6.019 8.260 6.720 1.00 0.00 C +ATOM 7210 C TYR 456 -6.392 6.902 6.157 1.00 0.00 C +ATOM 7211 O TYR 456 -5.594 5.944 6.149 1.00 0.00 O +ATOM 7212 CB TYR 456 -6.219 9.500 5.896 1.00 0.00 C +ATOM 7213 CG TYR 456 -7.694 9.937 5.877 1.00 0.00 C +ATOM 7214 CD1 TYR 456 -8.258 10.466 7.024 1.00 0.00 C +ATOM 7215 CD2 TYR 456 -8.389 9.989 4.662 1.00 0.00 C +ATOM 7216 CE1 TYR 456 -9.558 11.020 6.992 1.00 0.00 C +ATOM 7217 CE2 TYR 456 -9.708 10.476 4.602 1.00 0.00 C +ATOM 7218 CZ TYR 456 -10.305 10.945 5.776 1.00 0.00 C +ATOM 7219 OH TYR 456 -11.634 11.192 5.780 1.00 0.00 O +ATOM 7220 H TYR 456 -4.147 7.448 6.910 1.00 0.00 H +ATOM 7221 HA TYR 456 -6.696 8.350 7.570 1.00 0.00 H +ATOM 7222 HB2 TYR 456 -5.688 10.352 6.319 1.00 0.00 H +ATOM 7223 HB3 TYR 456 -5.867 9.348 4.875 1.00 0.00 H +ATOM 7224 HD1 TYR 456 -7.729 10.546 7.962 1.00 0.00 H +ATOM 7225 HD2 TYR 456 -7.871 9.764 3.741 1.00 0.00 H +ATOM 7226 HE1 TYR 456 -9.968 11.425 7.905 1.00 0.00 H +ATOM 7227 HE2 TYR 456 -10.205 10.589 3.650 1.00 0.00 H +ATOM 7228 HH TYR 456 -12.090 10.354 5.879 1.00 0.00 H +ATOM 7229 N LEU 457 -7.650 6.812 5.888 1.00 0.00 N +ATOM 7230 CA LEU 457 -8.451 5.593 5.518 1.00 0.00 C +ATOM 7231 C LEU 457 -8.025 5.166 4.030 1.00 0.00 C +ATOM 7232 O LEU 457 -8.085 3.985 3.715 1.00 0.00 O +ATOM 7233 CB LEU 457 -9.976 5.916 5.615 1.00 0.00 C +ATOM 7234 CG LEU 457 -10.871 4.665 5.791 1.00 0.00 C +ATOM 7235 CD1 LEU 457 -10.652 3.697 6.941 1.00 0.00 C +ATOM 7236 CD2 LEU 457 -12.402 4.932 5.783 1.00 0.00 C +ATOM 7237 H LEU 457 -8.206 7.624 6.126 1.00 0.00 H +ATOM 7238 HA LEU 457 -8.250 4.714 6.131 1.00 0.00 H +ATOM 7239 HB2 LEU 457 -10.223 6.522 6.486 1.00 0.00 H +ATOM 7240 HB3 LEU 457 -10.305 6.485 4.745 1.00 0.00 H +ATOM 7241 HG LEU 457 -10.705 4.020 4.928 1.00 0.00 H +ATOM 7242 HD11 LEU 457 -11.101 2.705 6.889 1.00 0.00 H +ATOM 7243 HD12 LEU 457 -10.902 4.137 7.906 1.00 0.00 H +ATOM 7244 HD13 LEU 457 -9.571 3.559 6.988 1.00 0.00 H +ATOM 7245 HD21 LEU 457 -12.730 5.559 6.612 1.00 0.00 H +ATOM 7246 HD22 LEU 457 -12.707 5.396 4.844 1.00 0.00 H +ATOM 7247 HD23 LEU 457 -13.043 4.052 5.839 1.00 0.00 H +ATOM 7248 N ASN 458 -7.523 6.060 3.203 1.00 0.00 N +ATOM 7249 CA ASN 458 -6.934 5.698 1.913 1.00 0.00 C +ATOM 7250 C ASN 458 -5.827 4.611 2.019 1.00 0.00 C +ATOM 7251 O ASN 458 -5.894 3.753 1.137 1.00 0.00 O +ATOM 7252 CB ASN 458 -6.509 6.991 1.154 1.00 0.00 C +ATOM 7253 CG ASN 458 -5.678 8.047 1.856 1.00 0.00 C +ATOM 7254 ND2 ASN 458 -5.895 9.297 1.480 1.00 0.00 N +ATOM 7255 OD1 ASN 458 -4.791 7.874 2.612 1.00 0.00 O +ATOM 7256 H ASN 458 -7.402 7.048 3.389 1.00 0.00 H +ATOM 7257 HA ASN 458 -7.711 5.130 1.401 1.00 0.00 H +ATOM 7258 HB2 ASN 458 -6.122 6.774 0.158 1.00 0.00 H +ATOM 7259 HB3 ASN 458 -7.456 7.452 0.875 1.00 0.00 H +ATOM 7260 HD21 ASN 458 -6.676 9.506 0.870 1.00 0.00 H +ATOM 7261 HD22 ASN 458 -5.093 9.907 1.583 1.00 0.00 H +ATOM 7262 N PHE 459 -4.933 4.645 3.012 1.00 0.00 N +ATOM 7263 CA PHE 459 -3.923 3.597 3.278 1.00 0.00 C +ATOM 7264 C PHE 459 -4.029 3.363 4.825 1.00 0.00 C +ATOM 7265 O PHE 459 -3.129 3.602 5.588 1.00 0.00 O +ATOM 7266 CB PHE 459 -2.545 4.022 2.843 1.00 0.00 C +ATOM 7267 CG PHE 459 -2.216 4.236 1.350 1.00 0.00 C +ATOM 7268 CD1 PHE 459 -2.233 5.544 0.800 1.00 0.00 C +ATOM 7269 CD2 PHE 459 -1.847 3.182 0.456 1.00 0.00 C +ATOM 7270 CE1 PHE 459 -1.606 5.782 -0.434 1.00 0.00 C +ATOM 7271 CE2 PHE 459 -1.414 3.430 -0.846 1.00 0.00 C +ATOM 7272 CZ PHE 459 -1.247 4.701 -1.283 1.00 0.00 C +ATOM 7273 H PHE 459 -5.002 5.467 3.599 1.00 0.00 H +ATOM 7274 HA PHE 459 -4.245 2.661 2.821 1.00 0.00 H +ATOM 7275 HB2 PHE 459 -2.355 4.999 3.287 1.00 0.00 H +ATOM 7276 HB3 PHE 459 -1.837 3.261 3.169 1.00 0.00 H +ATOM 7277 HD1 PHE 459 -2.710 6.360 1.322 1.00 0.00 H +ATOM 7278 HD2 PHE 459 -1.858 2.170 0.831 1.00 0.00 H +ATOM 7279 HE1 PHE 459 -1.540 6.774 -0.855 1.00 0.00 H +ATOM 7280 HE2 PHE 459 -1.168 2.564 -1.442 1.00 0.00 H +ATOM 7281 HZ PHE 459 -0.977 4.887 -2.312 1.00 0.00 H +ATOM 7282 N ARG 460 -5.205 2.854 5.190 1.00 0.00 N +ATOM 7283 CA ARG 460 -5.620 2.377 6.498 1.00 0.00 C +ATOM 7284 C ARG 460 -4.589 1.341 7.097 1.00 0.00 C +ATOM 7285 O ARG 460 -3.883 0.745 6.363 1.00 0.00 O +ATOM 7286 CB ARG 460 -6.974 1.694 6.172 1.00 0.00 C +ATOM 7287 CG ARG 460 -6.891 0.503 5.142 1.00 0.00 C +ATOM 7288 CD ARG 460 -8.290 0.124 4.611 1.00 0.00 C +ATOM 7289 NE ARG 460 -8.631 1.267 3.788 1.00 0.00 N +ATOM 7290 CZ ARG 460 -9.061 1.177 2.532 1.00 0.00 C +ATOM 7291 NH1 ARG 460 -9.182 0.176 1.744 1.00 0.00 N1+ +ATOM 7292 NH2 ARG 460 -9.195 2.268 1.846 1.00 0.00 N +ATOM 7293 H ARG 460 -5.972 2.905 4.531 1.00 0.00 H +ATOM 7294 HA ARG 460 -5.829 3.158 7.229 1.00 0.00 H +ATOM 7295 HB2 ARG 460 -7.424 1.298 7.082 1.00 0.00 H +ATOM 7296 HB3 ARG 460 -7.588 2.548 5.887 1.00 0.00 H +ATOM 7297 HG2 ARG 460 -6.237 0.661 4.284 1.00 0.00 H +ATOM 7298 HG3 ARG 460 -6.457 -0.359 5.648 1.00 0.00 H +ATOM 7299 HD2 ARG 460 -8.182 -0.718 3.927 1.00 0.00 H +ATOM 7300 HD3 ARG 460 -8.927 -0.001 5.486 1.00 0.00 H +ATOM 7301 HE ARG 460 -8.434 2.223 4.048 1.00 0.00 H +ATOM 7302 HH11 ARG 460 -9.268 -0.756 2.121 1.00 0.00 H +ATOM 7303 HH12 ARG 460 -9.087 0.350 0.753 1.00 0.00 H +ATOM 7304 HH21 ARG 460 -8.892 3.178 2.165 1.00 0.00 H +ATOM 7305 HH22 ARG 460 -9.361 2.182 0.853 1.00 0.00 H +ATOM 7306 N ASP 461 -4.755 1.146 8.377 1.00 0.00 N +ATOM 7307 CA ASP 461 -3.821 0.291 9.157 1.00 0.00 C +ATOM 7308 C ASP 461 -4.321 -0.198 10.529 1.00 0.00 C +ATOM 7309 O ASP 461 -4.785 0.609 11.330 1.00 0.00 O +ATOM 7310 CB ASP 461 -2.532 1.142 9.558 1.00 0.00 C +ATOM 7311 CG ASP 461 -1.622 0.539 10.623 1.00 0.00 C +ATOM 7312 OD1 ASP 461 -1.529 -0.745 10.630 1.00 0.00 O +ATOM 7313 OD2 ASP 461 -1.030 1.313 11.366 1.00 0.00 O1- +ATOM 7314 H ASP 461 -5.474 1.711 8.814 1.00 0.00 H +ATOM 7315 HA ASP 461 -3.552 -0.636 8.651 1.00 0.00 H +ATOM 7316 HB2 ASP 461 -1.945 1.388 8.674 1.00 0.00 H +ATOM 7317 HB3 ASP 461 -2.989 2.090 9.844 1.00 0.00 H +ATOM 7318 N LEU 462 -4.461 -1.524 10.712 1.00 0.00 N +ATOM 7319 CA LEU 462 -5.064 -2.113 11.963 1.00 0.00 C +ATOM 7320 C LEU 462 -4.125 -2.101 13.187 1.00 0.00 C +ATOM 7321 O LEU 462 -4.550 -2.339 14.279 1.00 0.00 O +ATOM 7322 CB LEU 462 -5.498 -3.611 11.682 1.00 0.00 C +ATOM 7323 CG LEU 462 -6.466 -3.831 10.537 1.00 0.00 C +ATOM 7324 CD1 LEU 462 -6.534 -5.367 10.390 1.00 0.00 C +ATOM 7325 CD2 LEU 462 -7.838 -3.143 10.887 1.00 0.00 C +ATOM 7326 H LEU 462 -4.132 -2.178 10.012 1.00 0.00 H +ATOM 7327 HA LEU 462 -5.988 -1.580 12.188 1.00 0.00 H +ATOM 7328 HB2 LEU 462 -4.644 -4.237 11.423 1.00 0.00 H +ATOM 7329 HB3 LEU 462 -5.927 -4.030 12.592 1.00 0.00 H +ATOM 7330 HG LEU 462 -6.036 -3.442 9.614 1.00 0.00 H +ATOM 7331 HD11 LEU 462 -5.524 -5.622 10.069 1.00 0.00 H +ATOM 7332 HD12 LEU 462 -7.138 -5.545 9.500 1.00 0.00 H +ATOM 7333 HD13 LEU 462 -6.876 -5.837 11.312 1.00 0.00 H +ATOM 7334 HD21 LEU 462 -7.638 -2.133 11.243 1.00 0.00 H +ATOM 7335 HD22 LEU 462 -8.649 -3.235 10.165 1.00 0.00 H +ATOM 7336 HD23 LEU 462 -8.218 -3.691 11.749 1.00 0.00 H +ATOM 7337 N ASP 463 -2.810 -1.910 12.931 1.00 0.00 N +ATOM 7338 CA ASP 463 -1.738 -1.756 13.929 1.00 0.00 C +ATOM 7339 C ASP 463 -2.049 -0.444 14.617 1.00 0.00 C +ATOM 7340 O ASP 463 -1.991 -0.448 15.832 1.00 0.00 O +ATOM 7341 CB ASP 463 -0.341 -1.816 13.381 1.00 0.00 C +ATOM 7342 CG ASP 463 0.065 -3.156 12.704 1.00 0.00 C +ATOM 7343 OD1 ASP 463 1.263 -3.444 12.545 1.00 0.00 O +ATOM 7344 OD2 ASP 463 -0.758 -3.968 12.341 1.00 0.00 O1- +ATOM 7345 H ASP 463 -2.501 -1.746 11.980 1.00 0.00 H +ATOM 7346 HA ASP 463 -1.801 -2.535 14.689 1.00 0.00 H +ATOM 7347 HB2 ASP 463 -0.107 -1.019 12.675 1.00 0.00 H +ATOM 7348 HB3 ASP 463 0.311 -1.814 14.254 1.00 0.00 H +ATOM 7349 N ILE 464 -2.502 0.558 13.919 1.00 0.00 N +ATOM 7350 CA ILE 464 -3.013 1.783 14.470 1.00 0.00 C +ATOM 7351 C ILE 464 -4.182 1.692 15.510 1.00 0.00 C +ATOM 7352 O ILE 464 -4.339 2.509 16.385 1.00 0.00 O +ATOM 7353 CB ILE 464 -3.348 2.746 13.217 1.00 0.00 C +ATOM 7354 CG1 ILE 464 -2.316 3.898 13.021 1.00 0.00 C +ATOM 7355 CG2 ILE 464 -4.761 3.265 13.291 1.00 0.00 C +ATOM 7356 CD1 ILE 464 -2.641 4.929 11.979 1.00 0.00 C +ATOM 7357 H ILE 464 -2.323 0.669 12.928 1.00 0.00 H +ATOM 7358 HA ILE 464 -2.201 2.308 14.974 1.00 0.00 H +ATOM 7359 HB ILE 464 -3.412 2.255 12.246 1.00 0.00 H +ATOM 7360 HG12 ILE 464 -2.377 4.390 13.992 1.00 0.00 H +ATOM 7361 HG13 ILE 464 -1.298 3.577 12.799 1.00 0.00 H +ATOM 7362 HG21 ILE 464 -5.018 3.773 12.362 1.00 0.00 H +ATOM 7363 HG22 ILE 464 -4.883 3.822 14.220 1.00 0.00 H +ATOM 7364 HG23 ILE 464 -5.467 2.435 13.258 1.00 0.00 H +ATOM 7365 HD11 ILE 464 -2.605 4.436 11.007 1.00 0.00 H +ATOM 7366 HD12 ILE 464 -1.968 5.784 12.026 1.00 0.00 H +ATOM 7367 HD13 ILE 464 -3.603 5.435 12.064 1.00 0.00 H +ATOM 7368 N GLY 465 -4.895 0.559 15.377 1.00 0.00 N +ATOM 7369 CA GLY 465 -5.871 0.109 16.377 1.00 0.00 C +ATOM 7370 C GLY 465 -7.121 -0.496 15.622 1.00 0.00 C +ATOM 7371 O GLY 465 -7.215 -0.528 14.436 1.00 0.00 O +ATOM 7372 H GLY 465 -4.694 -0.047 14.590 1.00 0.00 H +ATOM 7373 HA2 GLY 465 -5.537 -0.778 16.916 1.00 0.00 H +ATOM 7374 HA3 GLY 465 -6.073 0.883 17.117 1.00 0.00 H +ATOM 7375 N VAL 466 -8.089 -1.091 16.368 1.00 0.00 N +ATOM 7376 CA VAL 466 -9.116 -2.087 15.829 1.00 0.00 C +ATOM 7377 C VAL 466 -10.332 -2.131 16.723 1.00 0.00 C +ATOM 7378 O VAL 466 -10.216 -1.880 17.914 1.00 0.00 O +ATOM 7379 CB VAL 466 -8.411 -3.410 15.493 1.00 0.00 C +ATOM 7380 CG1 VAL 466 -7.377 -3.957 16.482 1.00 0.00 C +ATOM 7381 CG2 VAL 466 -9.427 -4.553 15.203 1.00 0.00 C +ATOM 7382 H VAL 466 -8.071 -0.906 17.364 1.00 0.00 H +ATOM 7383 HA VAL 466 -9.355 -1.628 14.869 1.00 0.00 H +ATOM 7384 HB VAL 466 -7.901 -3.315 14.535 1.00 0.00 H +ATOM 7385 HG11 VAL 466 -7.128 -5.001 16.294 1.00 0.00 H +ATOM 7386 HG12 VAL 466 -6.493 -3.395 16.180 1.00 0.00 H +ATOM 7387 HG13 VAL 466 -7.630 -3.885 17.539 1.00 0.00 H +ATOM 7388 HG21 VAL 466 -8.868 -5.398 14.801 1.00 0.00 H +ATOM 7389 HG22 VAL 466 -10.055 -4.125 14.422 1.00 0.00 H +ATOM 7390 HG23 VAL 466 -9.882 -4.851 16.147 1.00 0.00 H +ATOM 7391 N ASN 467 -11.556 -2.240 16.137 1.00 0.00 N +ATOM 7392 CA ASN 467 -12.803 -2.260 16.955 1.00 0.00 C +ATOM 7393 C ASN 467 -13.020 -3.563 17.836 1.00 0.00 C +ATOM 7394 O ASN 467 -12.295 -4.502 17.668 1.00 0.00 O +ATOM 7395 CB ASN 467 -14.023 -2.102 15.968 1.00 0.00 C +ATOM 7396 CG ASN 467 -14.388 -0.716 15.506 1.00 0.00 C +ATOM 7397 ND2 ASN 467 -14.828 -0.518 14.279 1.00 0.00 N +ATOM 7398 OD1 ASN 467 -14.234 0.262 16.223 1.00 0.00 O +ATOM 7399 H ASN 467 -11.586 -2.147 15.129 1.00 0.00 H +ATOM 7400 HA ASN 467 -12.825 -1.404 17.629 1.00 0.00 H +ATOM 7401 HB2 ASN 467 -13.914 -2.806 15.143 1.00 0.00 H +ATOM 7402 HB3 ASN 467 -14.927 -2.289 16.547 1.00 0.00 H +ATOM 7403 HD21 ASN 467 -14.910 -1.312 13.655 1.00 0.00 H +ATOM 7404 HD22 ASN 467 -15.188 0.380 13.977 1.00 0.00 H +ATOM 7405 N VAL 468 -14.049 -3.659 18.651 1.00 0.00 N +ATOM 7406 CA VAL 468 -14.449 -4.789 19.454 1.00 0.00 C +ATOM 7407 C VAL 468 -15.822 -5.170 19.261 1.00 0.00 C +ATOM 7408 O VAL 468 -16.551 -4.492 18.565 1.00 0.00 O +ATOM 7409 CB VAL 468 -14.058 -4.492 20.906 1.00 0.00 C +ATOM 7410 CG1 VAL 468 -12.608 -4.148 21.043 1.00 0.00 C +ATOM 7411 CG2 VAL 468 -14.864 -3.271 21.558 1.00 0.00 C +ATOM 7412 H VAL 468 -14.706 -2.891 18.719 1.00 0.00 H +ATOM 7413 HA VAL 468 -13.825 -5.664 19.268 1.00 0.00 H +ATOM 7414 HB VAL 468 -14.368 -5.352 21.501 1.00 0.00 H +ATOM 7415 HG11 VAL 468 -12.394 -3.950 22.093 1.00 0.00 H +ATOM 7416 HG12 VAL 468 -11.929 -4.920 20.679 1.00 0.00 H +ATOM 7417 HG13 VAL 468 -12.524 -3.152 20.610 1.00 0.00 H +ATOM 7418 HG21 VAL 468 -15.909 -3.293 21.250 1.00 0.00 H +ATOM 7419 HG22 VAL 468 -14.463 -2.295 21.286 1.00 0.00 H +ATOM 7420 HG23 VAL 468 -14.797 -3.444 22.633 1.00 0.00 H +ATOM 7421 N ASN 469 -16.230 -6.289 19.800 1.00 0.00 N +ATOM 7422 CA ASN 469 -17.647 -6.816 19.833 1.00 0.00 C +ATOM 7423 C ASN 469 -18.645 -5.734 20.342 1.00 0.00 C +ATOM 7424 O ASN 469 -18.464 -5.065 21.339 1.00 0.00 O +ATOM 7425 CB ASN 469 -17.687 -8.017 20.793 1.00 0.00 C +ATOM 7426 CG ASN 469 -17.310 -7.713 22.284 1.00 0.00 C +ATOM 7427 ND2 ASN 469 -18.205 -7.812 23.215 1.00 0.00 N +ATOM 7428 OD1 ASN 469 -16.191 -7.421 22.621 1.00 0.00 O +ATOM 7429 H ASN 469 -15.516 -6.777 20.327 1.00 0.00 H +ATOM 7430 HA ASN 469 -17.963 -7.230 18.875 1.00 0.00 H +ATOM 7431 HB2 ASN 469 -18.715 -8.373 20.860 1.00 0.00 H +ATOM 7432 HB3 ASN 469 -17.014 -8.806 20.456 1.00 0.00 H +ATOM 7433 HD21 ASN 469 -19.162 -7.866 22.888 1.00 0.00 H +ATOM 7434 HD22 ASN 469 -17.861 -7.655 24.155 1.00 0.00 H +ATOM 7435 N GLU 470 -19.723 -5.504 19.610 1.00 0.00 N +ATOM 7436 CA GLU 470 -20.666 -4.349 19.681 1.00 0.00 C +ATOM 7437 C GLU 470 -21.628 -4.434 20.872 1.00 0.00 C +ATOM 7438 O GLU 470 -22.359 -3.492 21.117 1.00 0.00 O +ATOM 7439 CB GLU 470 -21.485 -4.316 18.340 1.00 0.00 C +ATOM 7440 CG GLU 470 -22.440 -5.456 18.106 1.00 0.00 C +ATOM 7441 CD GLU 470 -21.780 -6.799 17.768 1.00 0.00 C +ATOM 7442 OE1 GLU 470 -22.464 -7.878 17.676 1.00 0.00 O +ATOM 7443 OE2 GLU 470 -20.621 -6.794 17.318 1.00 0.00 O1- +ATOM 7444 H GLU 470 -19.831 -6.073 18.778 1.00 0.00 H +ATOM 7445 HA GLU 470 -20.020 -3.477 19.780 1.00 0.00 H +ATOM 7446 HB2 GLU 470 -22.130 -3.446 18.464 1.00 0.00 H +ATOM 7447 HB3 GLU 470 -20.780 -4.206 17.517 1.00 0.00 H +ATOM 7448 HG2 GLU 470 -22.946 -5.555 19.067 1.00 0.00 H +ATOM 7449 HG3 GLU 470 -23.089 -5.142 17.290 1.00 0.00 H +ATOM 7450 N SER 471 -21.470 -5.466 21.757 1.00 0.00 N +ATOM 7451 CA SER 471 -22.224 -5.660 22.999 1.00 0.00 C +ATOM 7452 C SER 471 -21.461 -5.085 24.225 1.00 0.00 C +ATOM 7453 O SER 471 -22.117 -4.826 25.257 1.00 0.00 O +ATOM 7454 CB SER 471 -22.335 -7.217 23.253 1.00 0.00 C +ATOM 7455 OG SER 471 -21.189 -7.997 22.870 1.00 0.00 O +ATOM 7456 H SER 471 -20.835 -6.197 21.458 1.00 0.00 H +ATOM 7457 HA SER 471 -23.200 -5.178 22.943 1.00 0.00 H +ATOM 7458 HB2 SER 471 -22.422 -7.346 24.332 1.00 0.00 H +ATOM 7459 HB3 SER 471 -23.246 -7.578 22.776 1.00 0.00 H +ATOM 7460 HG SER 471 -21.278 -8.377 21.993 1.00 0.00 H +ATOM 7461 N ASP 472 -20.125 -4.786 24.135 1.00 0.00 N +ATOM 7462 CA ASP 472 -19.464 -4.020 25.254 1.00 0.00 C +ATOM 7463 C ASP 472 -20.018 -2.601 25.335 1.00 0.00 C +ATOM 7464 O ASP 472 -20.441 -1.972 24.405 1.00 0.00 O +ATOM 7465 CB ASP 472 -18.007 -4.014 24.803 1.00 0.00 C +ATOM 7466 CG ASP 472 -16.977 -3.701 25.867 1.00 0.00 C +ATOM 7467 OD1 ASP 472 -17.245 -2.911 26.789 1.00 0.00 O +ATOM 7468 OD2 ASP 472 -15.804 -4.121 25.688 1.00 0.00 O1- +ATOM 7469 H ASP 472 -19.657 -4.811 23.237 1.00 0.00 H +ATOM 7470 HA ASP 472 -19.582 -4.485 26.232 1.00 0.00 H +ATOM 7471 HB2 ASP 472 -17.690 -5.006 24.482 1.00 0.00 H +ATOM 7472 HB3 ASP 472 -17.891 -3.320 23.971 1.00 0.00 H +ATOM 7473 N TYR 473 -20.085 -2.013 26.560 1.00 0.00 N +ATOM 7474 CA TYR 473 -20.380 -0.655 26.811 1.00 0.00 C +ATOM 7475 C TYR 473 -19.197 0.222 26.271 1.00 0.00 C +ATOM 7476 O TYR 473 -19.486 1.334 25.824 1.00 0.00 O +ATOM 7477 CB TYR 473 -20.500 -0.348 28.319 1.00 0.00 C +ATOM 7478 CG TYR 473 -21.286 -1.351 29.192 1.00 0.00 C +ATOM 7479 CD1 TYR 473 -22.482 -1.935 28.717 1.00 0.00 C +ATOM 7480 CD2 TYR 473 -20.852 -1.706 30.458 1.00 0.00 C +ATOM 7481 CE1 TYR 473 -23.251 -2.822 29.577 1.00 0.00 C +ATOM 7482 CE2 TYR 473 -21.608 -2.478 31.363 1.00 0.00 C +ATOM 7483 CZ TYR 473 -22.838 -3.033 30.871 1.00 0.00 C +ATOM 7484 OH TYR 473 -23.601 -3.775 31.799 1.00 0.00 O +ATOM 7485 H TYR 473 -19.751 -2.547 27.354 1.00 0.00 H +ATOM 7486 HA TYR 473 -21.313 -0.376 26.321 1.00 0.00 H +ATOM 7487 HB2 TYR 473 -19.494 -0.420 28.733 1.00 0.00 H +ATOM 7488 HB3 TYR 473 -20.787 0.698 28.421 1.00 0.00 H +ATOM 7489 HD1 TYR 473 -22.887 -1.610 27.769 1.00 0.00 H +ATOM 7490 HD2 TYR 473 -19.938 -1.262 30.824 1.00 0.00 H +ATOM 7491 HE1 TYR 473 -24.181 -3.249 29.232 1.00 0.00 H +ATOM 7492 HE2 TYR 473 -21.357 -2.485 32.414 1.00 0.00 H +ATOM 7493 HH TYR 473 -23.159 -3.837 32.649 1.00 0.00 H +ATOM 7494 N ASP 474 -17.960 -0.309 26.119 1.00 0.00 N +ATOM 7495 CA ASP 474 -16.821 0.559 25.729 1.00 0.00 C +ATOM 7496 C ASP 474 -16.391 0.649 24.263 1.00 0.00 C +ATOM 7497 O ASP 474 -15.390 1.271 23.906 1.00 0.00 O +ATOM 7498 CB ASP 474 -15.633 0.362 26.755 1.00 0.00 C +ATOM 7499 CG ASP 474 -15.940 0.803 28.167 1.00 0.00 C +ATOM 7500 OD1 ASP 474 -15.647 0.012 29.073 1.00 0.00 O +ATOM 7501 OD2 ASP 474 -16.433 1.917 28.430 1.00 0.00 O1- +ATOM 7502 H ASP 474 -17.736 -1.218 26.506 1.00 0.00 H +ATOM 7503 HA ASP 474 -17.244 1.501 26.078 1.00 0.00 H +ATOM 7504 HB2 ASP 474 -15.338 -0.687 26.750 1.00 0.00 H +ATOM 7505 HB3 ASP 474 -14.786 0.894 26.322 1.00 0.00 H +ATOM 7506 N TYR 475 -17.323 0.197 23.462 1.00 0.00 N +ATOM 7507 CA TYR 475 -17.154 0.039 21.954 1.00 0.00 C +ATOM 7508 C TYR 475 -16.804 1.392 21.220 1.00 0.00 C +ATOM 7509 O TYR 475 -15.864 1.443 20.376 1.00 0.00 O +ATOM 7510 CB TYR 475 -18.535 -0.508 21.530 1.00 0.00 C +ATOM 7511 CG TYR 475 -18.745 -0.843 20.018 1.00 0.00 C +ATOM 7512 CD1 TYR 475 -17.751 -1.209 19.123 1.00 0.00 C +ATOM 7513 CD2 TYR 475 -20.078 -0.652 19.427 1.00 0.00 C +ATOM 7514 CE1 TYR 475 -17.927 -1.388 17.752 1.00 0.00 C +ATOM 7515 CE2 TYR 475 -20.259 -0.930 18.056 1.00 0.00 C +ATOM 7516 CZ TYR 475 -19.178 -1.228 17.205 1.00 0.00 C +ATOM 7517 OH TYR 475 -19.436 -1.644 15.941 1.00 0.00 O +ATOM 7518 H TYR 475 -18.173 -0.208 23.837 1.00 0.00 H +ATOM 7519 HA TYR 475 -16.355 -0.700 21.892 1.00 0.00 H +ATOM 7520 HB2 TYR 475 -18.565 -1.456 22.067 1.00 0.00 H +ATOM 7521 HB3 TYR 475 -19.329 0.206 21.752 1.00 0.00 H +ATOM 7522 HD1 TYR 475 -16.791 -1.457 19.551 1.00 0.00 H +ATOM 7523 HD2 TYR 475 -20.937 -0.400 20.032 1.00 0.00 H +ATOM 7524 HE1 TYR 475 -17.089 -1.814 17.220 1.00 0.00 H +ATOM 7525 HE2 TYR 475 -21.239 -0.732 17.647 1.00 0.00 H +ATOM 7526 HH TYR 475 -18.744 -2.232 15.629 1.00 0.00 H +ATOM 7527 N VAL 476 -17.421 2.513 21.640 1.00 0.00 N +ATOM 7528 CA VAL 476 -17.059 3.813 21.064 1.00 0.00 C +ATOM 7529 C VAL 476 -15.773 4.417 21.672 1.00 0.00 C +ATOM 7530 O VAL 476 -15.009 5.044 20.988 1.00 0.00 O +ATOM 7531 CB VAL 476 -18.252 4.789 21.301 1.00 0.00 C +ATOM 7532 CG1 VAL 476 -18.123 6.171 20.662 1.00 0.00 C +ATOM 7533 CG2 VAL 476 -19.657 4.284 21.012 1.00 0.00 C +ATOM 7534 H VAL 476 -18.090 2.429 22.396 1.00 0.00 H +ATOM 7535 HA VAL 476 -16.962 3.732 19.982 1.00 0.00 H +ATOM 7536 HB VAL 476 -18.341 5.043 22.358 1.00 0.00 H +ATOM 7537 HG11 VAL 476 -18.109 6.016 19.583 1.00 0.00 H +ATOM 7538 HG12 VAL 476 -19.000 6.791 20.847 1.00 0.00 H +ATOM 7539 HG13 VAL 476 -17.236 6.655 21.072 1.00 0.00 H +ATOM 7540 HG21 VAL 476 -19.756 3.334 21.536 1.00 0.00 H +ATOM 7541 HG22 VAL 476 -19.725 3.952 19.976 1.00 0.00 H +ATOM 7542 HG23 VAL 476 -20.433 5.012 21.249 1.00 0.00 H +ATOM 7543 N ALA 477 -15.516 4.250 22.946 1.00 0.00 N +ATOM 7544 CA ALA 477 -14.165 4.684 23.470 1.00 0.00 C +ATOM 7545 C ALA 477 -13.024 3.961 22.776 1.00 0.00 C +ATOM 7546 O ALA 477 -12.029 4.604 22.459 1.00 0.00 O +ATOM 7547 CB ALA 477 -14.128 4.342 24.950 1.00 0.00 C +ATOM 7548 H ALA 477 -16.190 3.711 23.477 1.00 0.00 H +ATOM 7549 HA ALA 477 -14.097 5.758 23.294 1.00 0.00 H +ATOM 7550 HB1 ALA 477 -13.370 4.952 25.441 1.00 0.00 H +ATOM 7551 HB2 ALA 477 -13.896 3.280 25.027 1.00 0.00 H +ATOM 7552 HB3 ALA 477 -15.060 4.594 25.457 1.00 0.00 H +ATOM 7553 N LYS 478 -13.113 2.630 22.617 1.00 0.00 N +ATOM 7554 CA LYS 478 -12.194 1.775 21.939 1.00 0.00 C +ATOM 7555 C LYS 478 -12.107 2.123 20.460 1.00 0.00 C +ATOM 7556 O LYS 478 -11.020 2.100 19.898 1.00 0.00 O +ATOM 7557 CB LYS 478 -12.666 0.348 22.237 1.00 0.00 C +ATOM 7558 CG LYS 478 -12.489 -0.031 23.734 1.00 0.00 C +ATOM 7559 CD LYS 478 -13.017 -1.424 24.061 1.00 0.00 C +ATOM 7560 CE LYS 478 -12.825 -1.788 25.568 1.00 0.00 C +ATOM 7561 NZ LYS 478 -13.266 -3.202 25.928 1.00 0.00 N1+ +ATOM 7562 H LYS 478 -13.956 2.203 22.984 1.00 0.00 H +ATOM 7563 HA LYS 478 -11.181 1.922 22.314 1.00 0.00 H +ATOM 7564 HB2 LYS 478 -13.680 0.202 21.864 1.00 0.00 H +ATOM 7565 HB3 LYS 478 -12.088 -0.377 21.665 1.00 0.00 H +ATOM 7566 HG2 LYS 478 -11.442 -0.061 24.036 1.00 0.00 H +ATOM 7567 HG3 LYS 478 -12.974 0.726 24.350 1.00 0.00 H +ATOM 7568 HD2 LYS 478 -14.064 -1.500 23.768 1.00 0.00 H +ATOM 7569 HD3 LYS 478 -12.462 -2.118 23.430 1.00 0.00 H +ATOM 7570 HE2 LYS 478 -11.839 -1.555 25.970 1.00 0.00 H +ATOM 7571 HE3 LYS 478 -13.508 -1.125 26.100 1.00 0.00 H +ATOM 7572 HZ1 LYS 478 -12.828 -3.927 25.377 1.00 0.00 H +ATOM 7573 HZ2 LYS 478 -14.264 -3.350 25.963 1.00 0.00 H +ATOM 7574 HZ3 LYS 478 -12.951 -3.350 26.876 1.00 0.00 H +ATOM 7575 N ALA 479 -13.116 2.597 19.815 1.00 0.00 N +ATOM 7576 CA ALA 479 -12.972 3.090 18.458 1.00 0.00 C +ATOM 7577 C ALA 479 -12.153 4.400 18.496 1.00 0.00 C +ATOM 7578 O ALA 479 -11.318 4.640 17.664 1.00 0.00 O +ATOM 7579 CB ALA 479 -14.369 3.276 18.031 1.00 0.00 C +ATOM 7580 H ALA 479 -13.956 2.774 20.352 1.00 0.00 H +ATOM 7581 HA ALA 479 -12.407 2.348 17.894 1.00 0.00 H +ATOM 7582 HB1 ALA 479 -14.983 2.466 18.426 1.00 0.00 H +ATOM 7583 HB2 ALA 479 -14.479 3.329 16.948 1.00 0.00 H +ATOM 7584 HB3 ALA 479 -14.739 4.191 18.492 1.00 0.00 H +ATOM 7585 N SER 480 -12.349 5.338 19.474 1.00 0.00 N +ATOM 7586 CA SER 480 -11.649 6.626 19.508 1.00 0.00 C +ATOM 7587 C SER 480 -10.103 6.549 19.451 1.00 0.00 C +ATOM 7588 O SER 480 -9.444 7.365 18.800 1.00 0.00 O +ATOM 7589 CB SER 480 -12.192 7.354 20.746 1.00 0.00 C +ATOM 7590 OG SER 480 -11.361 7.149 21.881 1.00 0.00 O +ATOM 7591 H SER 480 -13.018 5.113 20.200 1.00 0.00 H +ATOM 7592 HA SER 480 -11.973 7.174 18.623 1.00 0.00 H +ATOM 7593 HB2 SER 480 -12.028 8.404 20.503 1.00 0.00 H +ATOM 7594 HB3 SER 480 -13.242 7.087 20.859 1.00 0.00 H +ATOM 7595 HG SER 480 -11.344 6.220 22.119 1.00 0.00 H +ATOM 7596 N VAL 481 -9.532 5.373 19.935 1.00 0.00 N +ATOM 7597 CA VAL 481 -8.073 5.209 19.899 1.00 0.00 C +ATOM 7598 C VAL 481 -7.553 5.226 18.405 1.00 0.00 C +ATOM 7599 O VAL 481 -6.527 5.793 18.235 1.00 0.00 O +ATOM 7600 CB VAL 481 -7.571 3.817 20.473 1.00 0.00 C +ATOM 7601 CG1 VAL 481 -6.040 3.564 20.299 1.00 0.00 C +ATOM 7602 CG2 VAL 481 -7.818 3.477 21.925 1.00 0.00 C +ATOM 7603 H VAL 481 -10.110 4.729 20.462 1.00 0.00 H +ATOM 7604 HA VAL 481 -7.577 5.933 20.544 1.00 0.00 H +ATOM 7605 HB VAL 481 -8.054 3.037 19.884 1.00 0.00 H +ATOM 7606 HG11 VAL 481 -5.705 2.554 20.537 1.00 0.00 H +ATOM 7607 HG12 VAL 481 -5.703 3.721 19.274 1.00 0.00 H +ATOM 7608 HG13 VAL 481 -5.472 4.296 20.873 1.00 0.00 H +ATOM 7609 HG21 VAL 481 -8.885 3.479 22.148 1.00 0.00 H +ATOM 7610 HG22 VAL 481 -7.231 4.082 22.615 1.00 0.00 H +ATOM 7611 HG23 VAL 481 -7.550 2.445 22.148 1.00 0.00 H +ATOM 7612 N TRP 482 -8.317 4.631 17.476 1.00 0.00 N +ATOM 7613 CA TRP 482 -7.863 4.572 16.105 1.00 0.00 C +ATOM 7614 C TRP 482 -8.609 5.671 15.249 1.00 0.00 C +ATOM 7615 O TRP 482 -8.048 6.169 14.259 1.00 0.00 O +ATOM 7616 CB TRP 482 -8.017 3.140 15.531 1.00 0.00 C +ATOM 7617 CG TRP 482 -9.495 2.645 15.347 1.00 0.00 C +ATOM 7618 CD1 TRP 482 -10.124 1.645 16.062 1.00 0.00 C +ATOM 7619 CD2 TRP 482 -10.466 2.967 14.320 1.00 0.00 C +ATOM 7620 CE2 TRP 482 -11.743 2.404 14.720 1.00 0.00 C +ATOM 7621 CE3 TRP 482 -10.495 3.800 13.228 1.00 0.00 C +ATOM 7622 NE1 TRP 482 -11.393 1.476 15.666 1.00 0.00 N +ATOM 7623 CZ2 TRP 482 -12.885 2.696 14.114 1.00 0.00 C +ATOM 7624 CZ3 TRP 482 -11.656 4.149 12.497 1.00 0.00 C +ATOM 7625 CH2 TRP 482 -12.896 3.612 13.031 1.00 0.00 C +ATOM 7626 H TRP 482 -9.187 4.192 17.752 1.00 0.00 H +ATOM 7627 HA TRP 482 -6.823 4.893 16.043 1.00 0.00 H +ATOM 7628 HB2 TRP 482 -7.642 3.001 14.518 1.00 0.00 H +ATOM 7629 HB3 TRP 482 -7.387 2.399 16.021 1.00 0.00 H +ATOM 7630 HD1 TRP 482 -9.636 1.216 16.925 1.00 0.00 H +ATOM 7631 HE1 TRP 482 -12.036 0.849 16.129 1.00 0.00 H +ATOM 7632 HE3 TRP 482 -9.570 4.214 12.855 1.00 0.00 H +ATOM 7633 HZ2 TRP 482 -13.770 2.134 14.373 1.00 0.00 H +ATOM 7634 HZ3 TRP 482 -11.717 4.762 11.609 1.00 0.00 H +ATOM 7635 HH2 TRP 482 -13.849 3.806 12.561 1.00 0.00 H +ATOM 7636 N GLY 483 -9.896 5.881 15.496 1.00 0.00 N +ATOM 7637 CA GLY 483 -10.708 6.883 14.747 1.00 0.00 C +ATOM 7638 C GLY 483 -10.132 8.305 14.734 1.00 0.00 C +ATOM 7639 O GLY 483 -10.176 8.973 13.705 1.00 0.00 O +ATOM 7640 H GLY 483 -10.318 5.359 16.255 1.00 0.00 H +ATOM 7641 HA2 GLY 483 -10.911 6.408 13.787 1.00 0.00 H +ATOM 7642 HA3 GLY 483 -11.686 6.901 15.230 1.00 0.00 H +ATOM 7643 N THR 484 -9.694 8.796 15.894 1.00 0.00 N +ATOM 7644 CA THR 484 -9.032 10.058 16.021 1.00 0.00 C +ATOM 7645 C THR 484 -7.770 10.212 15.170 1.00 0.00 C +ATOM 7646 O THR 484 -7.450 11.291 14.697 1.00 0.00 O +ATOM 7647 CB THR 484 -8.669 10.310 17.519 1.00 0.00 C +ATOM 7648 CG2 THR 484 -9.895 10.591 18.344 1.00 0.00 C +ATOM 7649 OG1 THR 484 -7.901 9.315 18.071 1.00 0.00 O +ATOM 7650 H THR 484 -9.675 8.080 16.611 1.00 0.00 H +ATOM 7651 HA THR 484 -9.715 10.835 15.678 1.00 0.00 H +ATOM 7652 HB THR 484 -8.186 11.287 17.527 1.00 0.00 H +ATOM 7653 HG1 THR 484 -8.475 8.580 18.300 1.00 0.00 H +ATOM 7654 HG21 THR 484 -9.541 10.747 19.363 1.00 0.00 H +ATOM 7655 HG22 THR 484 -10.565 9.741 18.470 1.00 0.00 H +ATOM 7656 HG23 THR 484 -10.296 11.533 17.969 1.00 0.00 H +ATOM 7657 N LYS 485 -6.968 9.146 14.908 1.00 0.00 N +ATOM 7658 CA LYS 485 -5.754 9.145 14.056 1.00 0.00 C +ATOM 7659 C LYS 485 -6.166 9.540 12.660 1.00 0.00 C +ATOM 7660 O LYS 485 -5.464 10.278 12.056 1.00 0.00 O +ATOM 7661 CB LYS 485 -5.020 7.825 14.084 1.00 0.00 C +ATOM 7662 CG LYS 485 -4.456 7.733 15.551 1.00 0.00 C +ATOM 7663 CD LYS 485 -4.031 6.342 15.839 1.00 0.00 C +ATOM 7664 CE LYS 485 -3.682 6.222 17.310 1.00 0.00 C +ATOM 7665 NZ LYS 485 -3.160 4.882 17.567 1.00 0.00 N1+ +ATOM 7666 H LYS 485 -7.247 8.281 15.355 1.00 0.00 H +ATOM 7667 HA LYS 485 -5.087 9.945 14.376 1.00 0.00 H +ATOM 7668 HB2 LYS 485 -5.777 7.075 13.856 1.00 0.00 H +ATOM 7669 HB3 LYS 485 -4.170 7.882 13.404 1.00 0.00 H +ATOM 7670 HG2 LYS 485 -3.733 8.518 15.776 1.00 0.00 H +ATOM 7671 HG3 LYS 485 -5.334 7.866 16.183 1.00 0.00 H +ATOM 7672 HD2 LYS 485 -4.709 5.516 15.623 1.00 0.00 H +ATOM 7673 HD3 LYS 485 -3.119 6.177 15.266 1.00 0.00 H +ATOM 7674 HE2 LYS 485 -2.936 6.970 17.580 1.00 0.00 H +ATOM 7675 HE3 LYS 485 -4.572 6.419 17.906 1.00 0.00 H +ATOM 7676 HZ1 LYS 485 -2.238 4.799 17.164 1.00 0.00 H +ATOM 7677 HZ2 LYS 485 -3.752 4.129 17.246 1.00 0.00 H +ATOM 7678 HZ3 LYS 485 -3.216 4.684 18.556 1.00 0.00 H +ATOM 7679 N TYR 486 -7.338 9.015 12.142 1.00 0.00 N +ATOM 7680 CA TYR 486 -7.841 9.422 10.854 1.00 0.00 C +ATOM 7681 C TYR 486 -8.744 10.669 10.780 1.00 0.00 C +ATOM 7682 O TYR 486 -8.515 11.536 9.965 1.00 0.00 O +ATOM 7683 CB TYR 486 -8.697 8.340 10.221 1.00 0.00 C +ATOM 7684 CG TYR 486 -8.119 6.913 10.293 1.00 0.00 C +ATOM 7685 CD1 TYR 486 -6.752 6.648 9.989 1.00 0.00 C +ATOM 7686 CD2 TYR 486 -9.039 5.872 10.517 1.00 0.00 C +ATOM 7687 CE1 TYR 486 -6.334 5.362 9.822 1.00 0.00 C +ATOM 7688 CE2 TYR 486 -8.522 4.535 10.298 1.00 0.00 C +ATOM 7689 CZ TYR 486 -7.163 4.250 9.957 1.00 0.00 C +ATOM 7690 OH TYR 486 -6.855 2.989 9.623 1.00 0.00 O +ATOM 7691 H TYR 486 -7.812 8.245 12.598 1.00 0.00 H +ATOM 7692 HA TYR 486 -6.993 9.532 10.179 1.00 0.00 H +ATOM 7693 HB2 TYR 486 -9.583 8.276 10.853 1.00 0.00 H +ATOM 7694 HB3 TYR 486 -8.998 8.587 9.202 1.00 0.00 H +ATOM 7695 HD1 TYR 486 -6.034 7.442 9.847 1.00 0.00 H +ATOM 7696 HD2 TYR 486 -9.987 6.207 10.910 1.00 0.00 H +ATOM 7697 HE1 TYR 486 -5.341 5.165 9.445 1.00 0.00 H +ATOM 7698 HE2 TYR 486 -9.166 3.672 10.386 1.00 0.00 H +ATOM 7699 HH TYR 486 -7.528 2.359 9.891 1.00 0.00 H +ATOM 7700 N PHE 487 -9.652 10.834 11.700 1.00 0.00 N +ATOM 7701 CA PHE 487 -10.756 11.866 11.626 1.00 0.00 C +ATOM 7702 C PHE 487 -10.588 13.052 12.671 1.00 0.00 C +ATOM 7703 O PHE 487 -11.289 14.036 12.562 1.00 0.00 O +ATOM 7704 CB PHE 487 -12.149 11.186 11.923 1.00 0.00 C +ATOM 7705 CG PHE 487 -12.490 10.005 11.031 1.00 0.00 C +ATOM 7706 CD1 PHE 487 -12.627 10.118 9.645 1.00 0.00 C +ATOM 7707 CD2 PHE 487 -12.616 8.646 11.528 1.00 0.00 C +ATOM 7708 CE1 PHE 487 -12.721 9.021 8.835 1.00 0.00 C +ATOM 7709 CE2 PHE 487 -12.569 7.554 10.691 1.00 0.00 C +ATOM 7710 CZ PHE 487 -12.731 7.797 9.397 1.00 0.00 C +ATOM 7711 H PHE 487 -9.585 10.117 12.412 1.00 0.00 H +ATOM 7712 HA PHE 487 -10.795 12.281 10.619 1.00 0.00 H +ATOM 7713 HB2 PHE 487 -12.283 10.890 12.964 1.00 0.00 H +ATOM 7714 HB3 PHE 487 -12.930 11.933 11.779 1.00 0.00 H +ATOM 7715 HD1 PHE 487 -12.553 11.095 9.190 1.00 0.00 H +ATOM 7716 HD2 PHE 487 -12.418 8.471 12.575 1.00 0.00 H +ATOM 7717 HE1 PHE 487 -12.717 9.059 7.756 1.00 0.00 H +ATOM 7718 HE2 PHE 487 -12.768 6.538 10.999 1.00 0.00 H +ATOM 7719 HZ PHE 487 -12.737 6.933 8.749 1.00 0.00 H +ATOM 7720 N ARG 488 -9.634 12.963 13.566 1.00 0.00 N +ATOM 7721 CA ARG 488 -9.471 13.911 14.691 1.00 0.00 C +ATOM 7722 C ARG 488 -10.791 14.292 15.322 1.00 0.00 C +ATOM 7723 O ARG 488 -11.643 13.433 15.523 1.00 0.00 O +ATOM 7724 CB ARG 488 -8.577 15.144 14.389 1.00 0.00 C +ATOM 7725 CG ARG 488 -7.096 14.707 13.883 1.00 0.00 C +ATOM 7726 CD ARG 488 -5.948 15.764 14.046 1.00 0.00 C +ATOM 7727 NE ARG 488 -6.327 17.075 13.510 1.00 0.00 N +ATOM 7728 CZ ARG 488 -5.550 17.834 12.820 1.00 0.00 C +ATOM 7729 NH1 ARG 488 -4.256 17.826 13.003 1.00 0.00 N1+ +ATOM 7730 NH2 ARG 488 -5.983 18.693 11.991 1.00 0.00 N +ATOM 7731 H ARG 488 -8.932 12.238 13.473 1.00 0.00 H +ATOM 7732 HA ARG 488 -9.015 13.370 15.520 1.00 0.00 H +ATOM 7733 HB2 ARG 488 -8.980 15.885 13.699 1.00 0.00 H +ATOM 7734 HB3 ARG 488 -8.370 15.638 15.338 1.00 0.00 H +ATOM 7735 HG2 ARG 488 -6.910 13.750 14.369 1.00 0.00 H +ATOM 7736 HG3 ARG 488 -7.104 14.438 12.826 1.00 0.00 H +ATOM 7737 HD2 ARG 488 -5.701 15.899 15.099 1.00 0.00 H +ATOM 7738 HD3 ARG 488 -5.210 15.383 13.340 1.00 0.00 H +ATOM 7739 HE ARG 488 -7.284 17.372 13.635 1.00 0.00 H +ATOM 7740 HH11 ARG 488 -3.902 17.357 13.825 1.00 0.00 H +ATOM 7741 HH12 ARG 488 -3.771 18.419 12.345 1.00 0.00 H +ATOM 7742 HH21 ARG 488 -6.984 18.629 11.869 1.00 0.00 H +ATOM 7743 HH22 ARG 488 -5.457 19.073 11.217 1.00 0.00 H +ATOM 7744 N ASN 489 -11.054 15.556 15.624 1.00 0.00 N +ATOM 7745 CA ASN 489 -12.360 15.967 16.145 1.00 0.00 C +ATOM 7746 C ASN 489 -13.569 15.537 15.332 1.00 0.00 C +ATOM 7747 O ASN 489 -14.636 15.365 15.941 1.00 0.00 O +ATOM 7748 CB ASN 489 -12.249 17.511 16.268 1.00 0.00 C +ATOM 7749 CG ASN 489 -13.434 18.142 16.930 1.00 0.00 C +ATOM 7750 ND2 ASN 489 -14.157 18.994 16.286 1.00 0.00 N +ATOM 7751 OD1 ASN 489 -13.738 17.739 18.041 1.00 0.00 O +ATOM 7752 H ASN 489 -10.281 16.209 15.580 1.00 0.00 H +ATOM 7753 HA ASN 489 -12.525 15.553 17.139 1.00 0.00 H +ATOM 7754 HB2 ASN 489 -11.385 17.837 16.847 1.00 0.00 H +ATOM 7755 HB3 ASN 489 -12.056 17.938 15.284 1.00 0.00 H +ATOM 7756 HD21 ASN 489 -13.957 19.149 15.306 1.00 0.00 H +ATOM 7757 HD22 ASN 489 -15.010 19.354 16.697 1.00 0.00 H +ATOM 7758 N ASN 490 -13.440 15.188 14.037 1.00 0.00 N +ATOM 7759 CA ASN 490 -14.593 14.755 13.228 1.00 0.00 C +ATOM 7760 C ASN 490 -15.080 13.368 13.635 1.00 0.00 C +ATOM 7761 O ASN 490 -16.294 13.177 13.493 1.00 0.00 O +ATOM 7762 CB ASN 490 -14.242 14.814 11.740 1.00 0.00 C +ATOM 7763 CG ASN 490 -13.708 16.196 11.229 1.00 0.00 C +ATOM 7764 ND2 ASN 490 -12.559 16.213 10.599 1.00 0.00 N +ATOM 7765 OD1 ASN 490 -14.339 17.244 11.346 1.00 0.00 O +ATOM 7766 H ASN 490 -12.523 14.961 13.671 1.00 0.00 H +ATOM 7767 HA ASN 490 -15.443 15.401 13.450 1.00 0.00 H +ATOM 7768 HB2 ASN 490 -13.696 13.958 11.343 1.00 0.00 H +ATOM 7769 HB3 ASN 490 -15.191 14.736 11.211 1.00 0.00 H +ATOM 7770 HD21 ASN 490 -11.842 15.506 10.484 1.00 0.00 H +ATOM 7771 HD22 ASN 490 -12.345 17.186 10.412 1.00 0.00 H +ATOM 7772 N PHE 491 -14.215 12.569 14.266 1.00 0.00 N +ATOM 7773 CA PHE 491 -14.732 11.330 14.853 1.00 0.00 C +ATOM 7774 C PHE 491 -16.022 11.447 15.623 1.00 0.00 C +ATOM 7775 O PHE 491 -16.919 10.643 15.419 1.00 0.00 O +ATOM 7776 CB PHE 491 -13.598 10.583 15.696 1.00 0.00 C +ATOM 7777 CG PHE 491 -14.034 9.286 16.217 1.00 0.00 C +ATOM 7778 CD1 PHE 491 -14.150 8.230 15.341 1.00 0.00 C +ATOM 7779 CD2 PHE 491 -14.444 9.060 17.549 1.00 0.00 C +ATOM 7780 CE1 PHE 491 -14.766 7.038 15.690 1.00 0.00 C +ATOM 7781 CE2 PHE 491 -14.961 7.813 17.964 1.00 0.00 C +ATOM 7782 CZ PHE 491 -15.193 6.818 17.037 1.00 0.00 C +ATOM 7783 H PHE 491 -13.276 12.926 14.400 1.00 0.00 H +ATOM 7784 HA PHE 491 -14.996 10.639 14.052 1.00 0.00 H +ATOM 7785 HB2 PHE 491 -12.694 10.480 15.097 1.00 0.00 H +ATOM 7786 HB3 PHE 491 -13.448 11.200 16.582 1.00 0.00 H +ATOM 7787 HD1 PHE 491 -13.945 8.291 14.282 1.00 0.00 H +ATOM 7788 HD2 PHE 491 -14.302 9.788 18.333 1.00 0.00 H +ATOM 7789 HE1 PHE 491 -14.974 6.285 14.944 1.00 0.00 H +ATOM 7790 HE2 PHE 491 -15.286 7.599 18.972 1.00 0.00 H +ATOM 7791 HZ PHE 491 -15.904 6.060 17.329 1.00 0.00 H +ATOM 7792 N TYR 492 -16.206 12.513 16.438 1.00 0.00 N +ATOM 7793 CA TYR 492 -17.417 12.751 17.209 1.00 0.00 C +ATOM 7794 C TYR 492 -18.565 13.289 16.310 1.00 0.00 C +ATOM 7795 O TYR 492 -19.702 12.962 16.568 1.00 0.00 O +ATOM 7796 CB TYR 492 -17.182 13.820 18.307 1.00 0.00 C +ATOM 7797 CG TYR 492 -15.933 13.599 19.161 1.00 0.00 C +ATOM 7798 CD1 TYR 492 -14.778 14.428 19.002 1.00 0.00 C +ATOM 7799 CD2 TYR 492 -15.916 12.447 20.044 1.00 0.00 C +ATOM 7800 CE1 TYR 492 -13.621 14.058 19.780 1.00 0.00 C +ATOM 7801 CE2 TYR 492 -14.727 12.059 20.668 1.00 0.00 C +ATOM 7802 CZ TYR 492 -13.641 12.872 20.571 1.00 0.00 C +ATOM 7803 OH TYR 492 -12.480 12.623 21.206 1.00 0.00 O +ATOM 7804 H TYR 492 -15.451 13.169 16.599 1.00 0.00 H +ATOM 7805 HA TYR 492 -17.775 11.811 17.628 1.00 0.00 H +ATOM 7806 HB2 TYR 492 -17.342 14.854 17.999 1.00 0.00 H +ATOM 7807 HB3 TYR 492 -18.037 13.571 18.936 1.00 0.00 H +ATOM 7808 HD1 TYR 492 -14.791 15.367 18.469 1.00 0.00 H +ATOM 7809 HD2 TYR 492 -16.858 11.938 20.184 1.00 0.00 H +ATOM 7810 HE1 TYR 492 -12.729 14.656 19.671 1.00 0.00 H +ATOM 7811 HE2 TYR 492 -14.711 11.201 21.322 1.00 0.00 H +ATOM 7812 HH TYR 492 -12.449 11.750 21.604 1.00 0.00 H +ATOM 7813 N ARG 493 -18.318 13.959 15.215 1.00 0.00 N +ATOM 7814 CA ARG 493 -19.312 14.286 14.258 1.00 0.00 C +ATOM 7815 C ARG 493 -19.823 13.091 13.564 1.00 0.00 C +ATOM 7816 O ARG 493 -21.032 12.914 13.233 1.00 0.00 O +ATOM 7817 CB ARG 493 -18.821 15.348 13.332 1.00 0.00 C +ATOM 7818 CG ARG 493 -20.063 15.938 12.497 1.00 0.00 C +ATOM 7819 CD ARG 493 -19.657 17.117 11.635 1.00 0.00 C +ATOM 7820 NE ARG 493 -20.894 17.631 11.021 1.00 0.00 N +ATOM 7821 CZ ARG 493 -21.127 17.752 9.727 1.00 0.00 C +ATOM 7822 NH1 ARG 493 -20.178 17.766 8.880 1.00 0.00 N1+ +ATOM 7823 NH2 ARG 493 -22.316 18.013 9.265 1.00 0.00 N +ATOM 7824 H ARG 493 -17.342 13.992 14.945 1.00 0.00 H +ATOM 7825 HA ARG 493 -20.135 14.696 14.844 1.00 0.00 H +ATOM 7826 HB2 ARG 493 -18.407 16.135 13.962 1.00 0.00 H +ATOM 7827 HB3 ARG 493 -17.941 14.966 12.815 1.00 0.00 H +ATOM 7828 HG2 ARG 493 -20.485 15.197 11.818 1.00 0.00 H +ATOM 7829 HG3 ARG 493 -20.871 16.245 13.161 1.00 0.00 H +ATOM 7830 HD2 ARG 493 -19.229 17.917 12.239 1.00 0.00 H +ATOM 7831 HD3 ARG 493 -18.966 16.816 10.847 1.00 0.00 H +ATOM 7832 HE ARG 493 -21.670 17.770 11.652 1.00 0.00 H +ATOM 7833 HH11 ARG 493 -19.235 17.838 9.233 1.00 0.00 H +ATOM 7834 HH12 ARG 493 -20.357 17.990 7.911 1.00 0.00 H +ATOM 7835 HH21 ARG 493 -23.082 18.170 9.905 1.00 0.00 H +ATOM 7836 HH22 ARG 493 -22.590 18.160 8.304 1.00 0.00 H +ATOM 7837 N LEU 494 -18.960 12.127 13.398 1.00 0.00 N +ATOM 7838 CA LEU 494 -19.244 10.906 12.655 1.00 0.00 C +ATOM 7839 C LEU 494 -20.043 9.882 13.470 1.00 0.00 C +ATOM 7840 O LEU 494 -20.935 9.257 13.021 1.00 0.00 O +ATOM 7841 CB LEU 494 -17.966 10.225 12.098 1.00 0.00 C +ATOM 7842 CG LEU 494 -17.222 11.149 11.030 1.00 0.00 C +ATOM 7843 CD1 LEU 494 -15.695 10.742 10.762 1.00 0.00 C +ATOM 7844 CD2 LEU 494 -17.940 11.179 9.644 1.00 0.00 C +ATOM 7845 H LEU 494 -18.040 12.239 13.807 1.00 0.00 H +ATOM 7846 HA LEU 494 -19.842 11.148 11.776 1.00 0.00 H +ATOM 7847 HB2 LEU 494 -17.295 10.007 12.929 1.00 0.00 H +ATOM 7848 HB3 LEU 494 -18.249 9.287 11.622 1.00 0.00 H +ATOM 7849 HG LEU 494 -17.139 12.155 11.441 1.00 0.00 H +ATOM 7850 HD11 LEU 494 -15.365 10.423 11.750 1.00 0.00 H +ATOM 7851 HD12 LEU 494 -15.086 11.580 10.421 1.00 0.00 H +ATOM 7852 HD13 LEU 494 -15.498 9.846 10.174 1.00 0.00 H +ATOM 7853 HD21 LEU 494 -18.161 10.171 9.294 1.00 0.00 H +ATOM 7854 HD22 LEU 494 -18.935 11.501 9.949 1.00 0.00 H +ATOM 7855 HD23 LEU 494 -17.389 11.763 8.906 1.00 0.00 H +ATOM 7856 N VAL 495 -19.737 9.752 14.798 1.00 0.00 N +ATOM 7857 CA VAL 495 -20.502 8.980 15.705 1.00 0.00 C +ATOM 7858 C VAL 495 -21.895 9.615 15.934 1.00 0.00 C +ATOM 7859 O VAL 495 -22.903 8.943 15.971 1.00 0.00 O +ATOM 7860 CB VAL 495 -19.758 8.768 17.005 1.00 0.00 C +ATOM 7861 CG1 VAL 495 -20.657 8.229 18.086 1.00 0.00 C +ATOM 7862 CG2 VAL 495 -18.667 7.768 16.879 1.00 0.00 C +ATOM 7863 H VAL 495 -18.824 10.121 15.037 1.00 0.00 H +ATOM 7864 HA VAL 495 -20.696 7.972 15.340 1.00 0.00 H +ATOM 7865 HB VAL 495 -19.426 9.715 17.432 1.00 0.00 H +ATOM 7866 HG11 VAL 495 -20.086 8.032 18.993 1.00 0.00 H +ATOM 7867 HG12 VAL 495 -21.577 8.790 18.253 1.00 0.00 H +ATOM 7868 HG13 VAL 495 -21.113 7.262 17.874 1.00 0.00 H +ATOM 7869 HG21 VAL 495 -18.203 7.602 17.852 1.00 0.00 H +ATOM 7870 HG22 VAL 495 -17.883 8.202 16.259 1.00 0.00 H +ATOM 7871 HG23 VAL 495 -19.021 6.836 16.439 1.00 0.00 H +ATOM 7872 N ASP 496 -22.018 10.950 15.940 1.00 0.00 N +ATOM 7873 CA ASP 496 -23.337 11.582 15.893 1.00 0.00 C +ATOM 7874 C ASP 496 -24.157 11.156 14.608 1.00 0.00 C +ATOM 7875 O ASP 496 -25.321 10.776 14.686 1.00 0.00 O +ATOM 7876 CB ASP 496 -23.155 13.080 16.133 1.00 0.00 C +ATOM 7877 CG ASP 496 -24.397 13.812 16.653 1.00 0.00 C +ATOM 7878 OD1 ASP 496 -25.416 13.140 16.972 1.00 0.00 O +ATOM 7879 OD2 ASP 496 -24.368 15.039 16.684 1.00 0.00 O1- +ATOM 7880 H ASP 496 -21.259 11.616 15.856 1.00 0.00 H +ATOM 7881 HA ASP 496 -23.952 11.182 16.699 1.00 0.00 H +ATOM 7882 HB2 ASP 496 -22.282 13.222 16.770 1.00 0.00 H +ATOM 7883 HB3 ASP 496 -22.920 13.579 15.193 1.00 0.00 H +ATOM 7884 N ILE 497 -23.547 11.196 13.389 1.00 0.00 N +ATOM 7885 CA ILE 497 -24.201 10.856 12.113 1.00 0.00 C +ATOM 7886 C ILE 497 -24.429 9.364 11.991 1.00 0.00 C +ATOM 7887 O ILE 497 -25.485 9.029 11.383 1.00 0.00 O +ATOM 7888 CB ILE 497 -23.270 11.389 10.974 1.00 0.00 C +ATOM 7889 CG1 ILE 497 -23.325 12.993 10.970 1.00 0.00 C +ATOM 7890 CG2 ILE 497 -23.711 10.690 9.593 1.00 0.00 C +ATOM 7891 CD1 ILE 497 -22.447 13.578 9.844 1.00 0.00 C +ATOM 7892 H ILE 497 -22.595 11.535 13.326 1.00 0.00 H +ATOM 7893 HA ILE 497 -25.181 11.332 12.067 1.00 0.00 H +ATOM 7894 HB ILE 497 -22.319 10.987 11.325 1.00 0.00 H +ATOM 7895 HG12 ILE 497 -24.297 13.414 10.712 1.00 0.00 H +ATOM 7896 HG13 ILE 497 -23.203 13.407 11.971 1.00 0.00 H +ATOM 7897 HG21 ILE 497 -23.155 11.046 8.725 1.00 0.00 H +ATOM 7898 HG22 ILE 497 -24.742 11.024 9.482 1.00 0.00 H +ATOM 7899 HG23 ILE 497 -23.540 9.613 9.593 1.00 0.00 H +ATOM 7900 HD11 ILE 497 -22.424 14.666 9.906 1.00 0.00 H +ATOM 7901 HD12 ILE 497 -22.643 13.306 8.806 1.00 0.00 H +ATOM 7902 HD13 ILE 497 -21.435 13.266 10.100 1.00 0.00 H +ATOM 7903 N LYS 498 -23.578 8.467 12.491 1.00 0.00 N +ATOM 7904 CA LYS 498 -23.697 6.994 12.522 1.00 0.00 C +ATOM 7905 C LYS 498 -24.929 6.626 13.321 1.00 0.00 C +ATOM 7906 O LYS 498 -25.619 5.670 12.997 1.00 0.00 O +ATOM 7907 CB LYS 498 -22.346 6.260 12.969 1.00 0.00 C +ATOM 7908 CG LYS 498 -22.509 4.787 13.256 1.00 0.00 C +ATOM 7909 CD LYS 498 -22.981 3.954 12.037 1.00 0.00 C +ATOM 7910 CE LYS 498 -22.991 2.471 12.420 1.00 0.00 C +ATOM 7911 NZ LYS 498 -22.979 1.544 11.259 1.00 0.00 N1+ +ATOM 7912 H LYS 498 -22.755 8.828 12.959 1.00 0.00 H +ATOM 7913 HA LYS 498 -23.779 6.626 11.499 1.00 0.00 H +ATOM 7914 HB2 LYS 498 -21.637 6.477 12.170 1.00 0.00 H +ATOM 7915 HB3 LYS 498 -21.853 6.616 13.874 1.00 0.00 H +ATOM 7916 HG2 LYS 498 -21.537 4.366 13.514 1.00 0.00 H +ATOM 7917 HG3 LYS 498 -23.192 4.679 14.099 1.00 0.00 H +ATOM 7918 HD2 LYS 498 -23.993 4.272 11.785 1.00 0.00 H +ATOM 7919 HD3 LYS 498 -22.311 4.100 11.191 1.00 0.00 H +ATOM 7920 HE2 LYS 498 -22.096 2.261 13.006 1.00 0.00 H +ATOM 7921 HE3 LYS 498 -23.816 2.260 13.101 1.00 0.00 H +ATOM 7922 HZ1 LYS 498 -23.898 1.382 10.874 1.00 0.00 H +ATOM 7923 HZ2 LYS 498 -22.654 0.617 11.494 1.00 0.00 H +ATOM 7924 HZ3 LYS 498 -22.328 1.909 10.578 1.00 0.00 H +ATOM 7925 N THR 499 -25.162 7.410 14.368 1.00 0.00 N +ATOM 7926 CA THR 499 -26.326 7.271 15.245 1.00 0.00 C +ATOM 7927 C THR 499 -27.695 7.974 14.727 1.00 0.00 C +ATOM 7928 O THR 499 -28.633 8.112 15.546 1.00 0.00 O +ATOM 7929 CB THR 499 -26.038 7.710 16.706 1.00 0.00 C +ATOM 7930 CG2 THR 499 -26.926 6.873 17.678 1.00 0.00 C +ATOM 7931 OG1 THR 499 -24.804 7.420 17.126 1.00 0.00 O +ATOM 7932 H THR 499 -24.566 8.215 14.520 1.00 0.00 H +ATOM 7933 HA THR 499 -26.572 6.212 15.332 1.00 0.00 H +ATOM 7934 HB THR 499 -26.279 8.765 16.834 1.00 0.00 H +ATOM 7935 HG1 THR 499 -24.165 8.107 16.923 1.00 0.00 H +ATOM 7936 HG21 THR 499 -26.802 7.304 18.671 1.00 0.00 H +ATOM 7937 HG22 THR 499 -26.696 5.807 17.681 1.00 0.00 H +ATOM 7938 HG23 THR 499 -27.990 6.898 17.443 1.00 0.00 H +ATOM 7939 N ILE 500 -27.774 8.269 13.441 1.00 0.00 N +ATOM 7940 CA ILE 500 -28.967 8.717 12.697 1.00 0.00 C +ATOM 7941 C ILE 500 -29.048 7.968 11.262 1.00 0.00 C +ATOM 7942 O ILE 500 -30.108 7.545 10.896 1.00 0.00 O +ATOM 7943 CB ILE 500 -29.288 10.230 12.750 1.00 0.00 C +ATOM 7944 CG1 ILE 500 -30.725 10.413 12.211 1.00 0.00 C +ATOM 7945 CG2 ILE 500 -28.175 10.982 11.997 1.00 0.00 C +ATOM 7946 CD1 ILE 500 -31.860 9.852 13.061 1.00 0.00 C +ATOM 7947 H ILE 500 -26.957 8.260 12.841 1.00 0.00 H +ATOM 7948 HA ILE 500 -29.760 8.149 13.184 1.00 0.00 H +ATOM 7949 HB ILE 500 -29.228 10.706 13.728 1.00 0.00 H +ATOM 7950 HG12 ILE 500 -30.849 11.496 12.178 1.00 0.00 H +ATOM 7951 HG13 ILE 500 -30.882 10.152 11.165 1.00 0.00 H +ATOM 7952 HG21 ILE 500 -28.263 10.745 10.937 1.00 0.00 H +ATOM 7953 HG22 ILE 500 -27.171 10.783 12.372 1.00 0.00 H +ATOM 7954 HG23 ILE 500 -28.395 12.045 11.895 1.00 0.00 H +ATOM 7955 HD11 ILE 500 -31.713 10.248 14.066 1.00 0.00 H +ATOM 7956 HD12 ILE 500 -31.850 8.763 13.006 1.00 0.00 H +ATOM 7957 HD13 ILE 500 -32.834 10.198 12.718 1.00 0.00 H +ATOM 7958 N VAL 501 -27.995 7.604 10.584 1.00 0.00 N +ATOM 7959 CA VAL 501 -28.068 6.754 9.386 1.00 0.00 C +ATOM 7960 C VAL 501 -28.236 5.244 9.544 1.00 0.00 C +ATOM 7961 O VAL 501 -28.733 4.550 8.676 1.00 0.00 O +ATOM 7962 CB VAL 501 -26.835 7.044 8.502 1.00 0.00 C +ATOM 7963 CG1 VAL 501 -25.505 6.423 8.932 1.00 0.00 C +ATOM 7964 CG2 VAL 501 -27.065 6.480 7.016 1.00 0.00 C +ATOM 7965 H VAL 501 -27.093 8.029 10.764 1.00 0.00 H +ATOM 7966 HA VAL 501 -28.882 7.094 8.747 1.00 0.00 H +ATOM 7967 HB VAL 501 -26.663 8.119 8.456 1.00 0.00 H +ATOM 7968 HG11 VAL 501 -24.823 6.462 8.082 1.00 0.00 H +ATOM 7969 HG12 VAL 501 -25.068 6.854 9.832 1.00 0.00 H +ATOM 7970 HG13 VAL 501 -25.595 5.345 9.065 1.00 0.00 H +ATOM 7971 HG21 VAL 501 -26.184 6.797 6.458 1.00 0.00 H +ATOM 7972 HG22 VAL 501 -28.001 6.791 6.553 1.00 0.00 H +ATOM 7973 HG23 VAL 501 -27.128 5.396 7.109 1.00 0.00 H +ATOM 7974 N ASP 502 -27.640 4.753 10.612 1.00 0.00 N +ATOM 7975 CA ASP 502 -27.612 3.341 11.051 1.00 0.00 C +ATOM 7976 C ASP 502 -27.396 3.109 12.548 1.00 0.00 C +ATOM 7977 O ASP 502 -26.511 2.406 12.970 1.00 0.00 O +ATOM 7978 CB ASP 502 -26.589 2.561 10.152 1.00 0.00 C +ATOM 7979 CG ASP 502 -26.512 1.039 10.348 1.00 0.00 C +ATOM 7980 OD1 ASP 502 -27.565 0.414 10.710 1.00 0.00 O +ATOM 7981 OD2 ASP 502 -25.418 0.477 10.245 1.00 0.00 O1- +ATOM 7982 H ASP 502 -27.247 5.448 11.235 1.00 0.00 H +ATOM 7983 HA ASP 502 -28.598 2.892 10.927 1.00 0.00 H +ATOM 7984 HB2 ASP 502 -26.776 2.883 9.127 1.00 0.00 H +ATOM 7985 HB3 ASP 502 -25.577 2.840 10.444 1.00 0.00 H +ATOM 7986 N PRO 503 -28.388 3.573 13.409 1.00 0.00 N +ATOM 7987 CA PRO 503 -28.303 3.253 14.845 1.00 0.00 C +ATOM 7988 C PRO 503 -28.472 1.757 15.161 1.00 0.00 C +ATOM 7989 O PRO 503 -28.192 1.367 16.298 1.00 0.00 O +ATOM 7990 CB PRO 503 -29.400 4.067 15.502 1.00 0.00 C +ATOM 7991 CG PRO 503 -30.360 4.483 14.389 1.00 0.00 C +ATOM 7992 CD PRO 503 -29.491 4.536 13.132 1.00 0.00 C +ATOM 7993 HA PRO 503 -27.365 3.648 15.237 1.00 0.00 H +ATOM 7994 HB2 PRO 503 -29.958 3.562 16.291 1.00 0.00 H +ATOM 7995 HB3 PRO 503 -29.042 4.963 16.009 1.00 0.00 H +ATOM 7996 HG2 PRO 503 -31.037 3.639 14.256 1.00 0.00 H +ATOM 7997 HG3 PRO 503 -31.094 5.253 14.623 1.00 0.00 H +ATOM 7998 HD2 PRO 503 -30.096 4.259 12.260 1.00 0.00 H +ATOM 7999 HD3 PRO 503 -29.124 5.554 12.952 1.00 0.00 H +ATOM 8000 N THR 504 -28.974 1.021 14.177 1.00 0.00 N +ATOM 8001 CA THR 504 -29.134 -0.446 14.166 1.00 0.00 C +ATOM 8002 C THR 504 -27.792 -1.162 14.140 1.00 0.00 C +ATOM 8003 O THR 504 -27.683 -2.341 14.437 1.00 0.00 O +ATOM 8004 CB THR 504 -29.802 -0.987 12.882 1.00 0.00 C +ATOM 8005 CG2 THR 504 -31.237 -1.426 13.252 1.00 0.00 C +ATOM 8006 OG1 THR 504 -29.887 -0.123 11.864 1.00 0.00 O +ATOM 8007 H THR 504 -29.147 1.529 13.318 1.00 0.00 H +ATOM 8008 HA THR 504 -29.672 -0.800 15.046 1.00 0.00 H +ATOM 8009 HB THR 504 -29.229 -1.862 12.574 1.00 0.00 H +ATOM 8010 HG1 THR 504 -29.073 -0.002 11.370 1.00 0.00 H +ATOM 8011 HG21 THR 504 -31.024 -2.188 14.001 1.00 0.00 H +ATOM 8012 HG22 THR 504 -31.904 -1.804 12.478 1.00 0.00 H +ATOM 8013 HG23 THR 504 -31.786 -0.629 13.755 1.00 0.00 H +ATOM 8014 N ASN 505 -26.747 -0.517 13.726 1.00 0.00 N +ATOM 8015 CA ASN 505 -25.371 -0.932 13.470 1.00 0.00 C +ATOM 8016 C ASN 505 -25.258 -2.182 12.621 1.00 0.00 C +ATOM 8017 O ASN 505 -24.449 -3.071 12.847 1.00 0.00 O +ATOM 8018 CB ASN 505 -24.649 -0.917 14.786 1.00 0.00 C +ATOM 8019 CG ASN 505 -23.178 -0.921 14.670 1.00 0.00 C +ATOM 8020 ND2 ASN 505 -22.449 -1.496 15.612 1.00 0.00 N +ATOM 8021 OD1 ASN 505 -22.585 -0.308 13.790 1.00 0.00 O +ATOM 8022 H ASN 505 -26.855 0.487 13.644 1.00 0.00 H +ATOM 8023 HA ASN 505 -24.891 -0.092 12.968 1.00 0.00 H +ATOM 8024 HB2 ASN 505 -24.933 0.017 15.271 1.00 0.00 H +ATOM 8025 HB3 ASN 505 -24.939 -1.730 15.452 1.00 0.00 H +ATOM 8026 HD21 ASN 505 -22.943 -1.982 16.351 1.00 0.00 H +ATOM 8027 HD22 ASN 505 -21.498 -1.775 15.401 1.00 0.00 H +ATOM 8028 N PHE 506 -26.138 -2.283 11.680 1.00 0.00 N +ATOM 8029 CA PHE 506 -26.055 -3.313 10.587 1.00 0.00 C +ATOM 8030 C PHE 506 -24.748 -3.206 9.785 1.00 0.00 C +ATOM 8031 O PHE 506 -24.107 -4.187 9.429 1.00 0.00 O +ATOM 8032 CB PHE 506 -27.341 -3.015 9.779 1.00 0.00 C +ATOM 8033 CG PHE 506 -27.642 -4.020 8.642 1.00 0.00 C +ATOM 8034 CD1 PHE 506 -28.215 -5.260 8.923 1.00 0.00 C +ATOM 8035 CD2 PHE 506 -27.325 -3.738 7.297 1.00 0.00 C +ATOM 8036 CE1 PHE 506 -28.463 -6.177 7.875 1.00 0.00 C +ATOM 8037 CE2 PHE 506 -27.721 -4.583 6.314 1.00 0.00 C +ATOM 8038 CZ PHE 506 -28.356 -5.777 6.493 1.00 0.00 C +ATOM 8039 H PHE 506 -26.732 -1.494 11.455 1.00 0.00 H +ATOM 8040 HA PHE 506 -26.184 -4.327 10.967 1.00 0.00 H +ATOM 8041 HB2 PHE 506 -28.160 -2.975 10.496 1.00 0.00 H +ATOM 8042 HB3 PHE 506 -27.350 -2.049 9.273 1.00 0.00 H +ATOM 8043 HD1 PHE 506 -28.225 -5.721 9.900 1.00 0.00 H +ATOM 8044 HD2 PHE 506 -26.958 -2.743 7.093 1.00 0.00 H +ATOM 8045 HE1 PHE 506 -28.729 -7.196 8.117 1.00 0.00 H +ATOM 8046 HE2 PHE 506 -27.475 -4.253 5.316 1.00 0.00 H +ATOM 8047 HZ PHE 506 -28.660 -6.470 5.722 1.00 0.00 H +ATOM 8048 N PHE 507 -24.346 -1.967 9.451 1.00 0.00 N +ATOM 8049 CA PHE 507 -23.106 -1.829 8.730 1.00 0.00 C +ATOM 8050 C PHE 507 -21.867 -1.735 9.621 1.00 0.00 C +ATOM 8051 O PHE 507 -21.610 -0.707 10.321 1.00 0.00 O +ATOM 8052 CB PHE 507 -23.319 -0.666 7.749 1.00 0.00 C +ATOM 8053 CG PHE 507 -24.446 -0.911 6.714 1.00 0.00 C +ATOM 8054 CD1 PHE 507 -25.730 -0.424 6.981 1.00 0.00 C +ATOM 8055 CD2 PHE 507 -24.185 -1.565 5.569 1.00 0.00 C +ATOM 8056 CE1 PHE 507 -26.744 -0.633 5.991 1.00 0.00 C +ATOM 8057 CE2 PHE 507 -25.143 -1.783 4.564 1.00 0.00 C +ATOM 8058 CZ PHE 507 -26.482 -1.320 4.782 1.00 0.00 C +ATOM 8059 H PHE 507 -24.982 -1.202 9.639 1.00 0.00 H +ATOM 8060 HA PHE 507 -23.012 -2.671 8.043 1.00 0.00 H +ATOM 8061 HB2 PHE 507 -23.584 0.241 8.293 1.00 0.00 H +ATOM 8062 HB3 PHE 507 -22.428 -0.380 7.189 1.00 0.00 H +ATOM 8063 HD1 PHE 507 -25.904 -0.019 7.967 1.00 0.00 H +ATOM 8064 HD2 PHE 507 -23.151 -1.823 5.396 1.00 0.00 H +ATOM 8065 HE1 PHE 507 -27.767 -0.294 6.057 1.00 0.00 H +ATOM 8066 HE2 PHE 507 -24.909 -2.373 3.691 1.00 0.00 H +ATOM 8067 HZ PHE 507 -27.243 -1.550 4.051 1.00 0.00 H +ATOM 8068 N LYS 508 -21.110 -2.838 9.802 1.00 0.00 N +ATOM 8069 CA LYS 508 -19.928 -2.876 10.827 1.00 0.00 C +ATOM 8070 C LYS 508 -18.699 -3.808 10.475 1.00 0.00 C +ATOM 8071 O LYS 508 -18.886 -4.835 9.818 1.00 0.00 O +ATOM 8072 CB LYS 508 -20.368 -3.118 12.277 1.00 0.00 C +ATOM 8073 CG LYS 508 -21.040 -4.438 12.513 1.00 0.00 C +ATOM 8074 CD LYS 508 -21.483 -4.631 13.927 1.00 0.00 C +ATOM 8075 CE LYS 508 -22.199 -6.026 14.177 1.00 0.00 C +ATOM 8076 NZ LYS 508 -23.589 -6.038 13.654 1.00 0.00 N1+ +ATOM 8077 H LYS 508 -21.483 -3.697 9.414 1.00 0.00 H +ATOM 8078 HA LYS 508 -19.401 -1.924 10.763 1.00 0.00 H +ATOM 8079 HB2 LYS 508 -19.577 -2.977 13.015 1.00 0.00 H +ATOM 8080 HB3 LYS 508 -21.197 -2.413 12.336 1.00 0.00 H +ATOM 8081 HG2 LYS 508 -21.926 -4.508 11.881 1.00 0.00 H +ATOM 8082 HG3 LYS 508 -20.377 -5.257 12.233 1.00 0.00 H +ATOM 8083 HD2 LYS 508 -20.603 -4.515 14.560 1.00 0.00 H +ATOM 8084 HD3 LYS 508 -22.241 -3.880 14.149 1.00 0.00 H +ATOM 8085 HE2 LYS 508 -21.539 -6.763 13.721 1.00 0.00 H +ATOM 8086 HE3 LYS 508 -22.235 -6.265 15.240 1.00 0.00 H +ATOM 8087 HZ1 LYS 508 -24.140 -5.275 14.021 1.00 0.00 H +ATOM 8088 HZ2 LYS 508 -24.067 -6.926 13.699 1.00 0.00 H +ATOM 8089 HZ3 LYS 508 -23.396 -5.979 12.664 1.00 0.00 H +ATOM 8090 N TYR 509 -17.467 -3.313 10.733 1.00 0.00 N +ATOM 8091 CA TYR 509 -16.234 -4.037 10.498 1.00 0.00 C +ATOM 8092 C TYR 509 -15.121 -3.472 11.377 1.00 0.00 C +ATOM 8093 O TYR 509 -15.476 -2.668 12.219 1.00 0.00 O +ATOM 8094 CB TYR 509 -15.829 -3.995 9.007 1.00 0.00 C +ATOM 8095 CG TYR 509 -15.836 -2.609 8.375 1.00 0.00 C +ATOM 8096 CD1 TYR 509 -16.926 -2.227 7.704 1.00 0.00 C +ATOM 8097 CD2 TYR 509 -14.753 -1.764 8.508 1.00 0.00 C +ATOM 8098 CE1 TYR 509 -16.936 -1.109 6.947 1.00 0.00 C +ATOM 8099 CE2 TYR 509 -14.791 -0.539 7.860 1.00 0.00 C +ATOM 8100 CZ TYR 509 -15.863 -0.221 7.047 1.00 0.00 C +ATOM 8101 OH TYR 509 -15.963 0.973 6.394 1.00 0.00 O +ATOM 8102 H TYR 509 -17.312 -2.379 11.093 1.00 0.00 H +ATOM 8103 HA TYR 509 -16.367 -5.077 10.796 1.00 0.00 H +ATOM 8104 HB2 TYR 509 -14.841 -4.419 8.830 1.00 0.00 H +ATOM 8105 HB3 TYR 509 -16.484 -4.681 8.469 1.00 0.00 H +ATOM 8106 HD1 TYR 509 -17.704 -2.961 7.556 1.00 0.00 H +ATOM 8107 HD2 TYR 509 -13.876 -2.124 9.025 1.00 0.00 H +ATOM 8108 HE1 TYR 509 -17.832 -0.859 6.398 1.00 0.00 H +ATOM 8109 HE2 TYR 509 -13.870 0.020 7.943 1.00 0.00 H +ATOM 8110 HH TYR 509 -15.293 1.572 6.734 1.00 0.00 H +ATOM 8111 N GLU 510 -13.868 -3.968 11.154 1.00 0.00 N +ATOM 8112 CA GLU 510 -12.787 -3.726 12.163 1.00 0.00 C +ATOM 8113 C GLU 510 -12.385 -2.244 12.411 1.00 0.00 C +ATOM 8114 O GLU 510 -11.932 -1.776 13.463 1.00 0.00 O +ATOM 8115 CB GLU 510 -11.438 -4.504 11.779 1.00 0.00 C +ATOM 8116 CG GLU 510 -11.469 -6.032 12.025 1.00 0.00 C +ATOM 8117 CD GLU 510 -12.287 -6.791 11.017 1.00 0.00 C +ATOM 8118 OE1 GLU 510 -12.982 -7.732 11.348 1.00 0.00 O +ATOM 8119 OE2 GLU 510 -12.344 -6.359 9.852 1.00 0.00 O1- +ATOM 8120 H GLU 510 -13.741 -4.685 10.450 1.00 0.00 H +ATOM 8121 HA GLU 510 -13.128 -4.086 13.134 1.00 0.00 H +ATOM 8122 HB2 GLU 510 -11.151 -4.240 10.762 1.00 0.00 H +ATOM 8123 HB3 GLU 510 -10.642 -3.992 12.321 1.00 0.00 H +ATOM 8124 HG2 GLU 510 -10.421 -6.325 11.959 1.00 0.00 H +ATOM 8125 HG3 GLU 510 -11.835 -6.263 13.026 1.00 0.00 H +ATOM 8126 N GLN 511 -12.706 -1.460 11.402 1.00 0.00 N +ATOM 8127 CA GLN 511 -12.511 -0.042 11.405 1.00 0.00 C +ATOM 8128 C GLN 511 -13.767 0.763 10.908 1.00 0.00 C +ATOM 8129 O GLN 511 -13.722 1.938 10.518 1.00 0.00 O +ATOM 8130 CB GLN 511 -11.215 0.320 10.692 1.00 0.00 C +ATOM 8131 CG GLN 511 -9.994 0.078 11.625 1.00 0.00 C +ATOM 8132 CD GLN 511 -8.646 0.643 11.037 1.00 0.00 C +ATOM 8133 NE2 GLN 511 -7.625 0.687 11.903 1.00 0.00 N +ATOM 8134 OE1 GLN 511 -8.596 1.121 9.935 1.00 0.00 O +ATOM 8135 H GLN 511 -13.239 -1.910 10.667 1.00 0.00 H +ATOM 8136 HA GLN 511 -12.492 0.309 12.437 1.00 0.00 H +ATOM 8137 HB2 GLN 511 -11.077 0.054 9.644 1.00 0.00 H +ATOM 8138 HB3 GLN 511 -11.135 1.389 10.491 1.00 0.00 H +ATOM 8139 HG2 GLN 511 -10.278 0.572 12.554 1.00 0.00 H +ATOM 8140 HG3 GLN 511 -9.962 -0.985 11.864 1.00 0.00 H +ATOM 8141 HE21 GLN 511 -6.782 1.191 11.657 1.00 0.00 H +ATOM 8142 HE22 GLN 511 -7.778 0.315 12.833 1.00 0.00 H +ATOM 8143 N SER 512 -14.976 0.256 10.972 1.00 0.00 N +ATOM 8144 CA SER 512 -16.212 1.052 10.691 1.00 0.00 C +ATOM 8145 C SER 512 -16.426 2.068 11.872 1.00 0.00 C +ATOM 8146 O SER 512 -15.793 1.991 12.898 1.00 0.00 O +ATOM 8147 CB SER 512 -17.408 0.199 10.432 1.00 0.00 C +ATOM 8148 OG SER 512 -17.566 -0.617 11.529 1.00 0.00 O +ATOM 8149 H SER 512 -15.026 -0.687 11.338 1.00 0.00 H +ATOM 8150 HA SER 512 -16.120 1.585 9.744 1.00 0.00 H +ATOM 8151 HB2 SER 512 -18.315 0.804 10.404 1.00 0.00 H +ATOM 8152 HB3 SER 512 -17.288 -0.365 9.507 1.00 0.00 H +ATOM 8153 HG SER 512 -18.348 -0.262 11.959 1.00 0.00 H +ATOM 8154 N ILE 513 -17.251 3.123 11.767 1.00 0.00 N +ATOM 8155 CA ILE 513 -17.738 3.971 12.830 1.00 0.00 C +ATOM 8156 C ILE 513 -18.864 3.309 13.658 1.00 0.00 C +ATOM 8157 O ILE 513 -19.861 3.010 13.025 1.00 0.00 O +ATOM 8158 CB ILE 513 -18.148 5.379 12.285 1.00 0.00 C +ATOM 8159 CG1 ILE 513 -17.027 6.027 11.513 1.00 0.00 C +ATOM 8160 CG2 ILE 513 -18.518 6.294 13.486 1.00 0.00 C +ATOM 8161 CD1 ILE 513 -16.993 5.709 10.029 1.00 0.00 C +ATOM 8162 H ILE 513 -17.800 3.196 10.919 1.00 0.00 H +ATOM 8163 HA ILE 513 -16.944 4.100 13.565 1.00 0.00 H +ATOM 8164 HB ILE 513 -19.141 5.327 11.840 1.00 0.00 H +ATOM 8165 HG12 ILE 513 -17.299 7.080 11.445 1.00 0.00 H +ATOM 8166 HG13 ILE 513 -16.041 5.916 11.963 1.00 0.00 H +ATOM 8167 HG21 ILE 513 -17.695 6.395 14.194 1.00 0.00 H +ATOM 8168 HG22 ILE 513 -19.403 5.873 13.962 1.00 0.00 H +ATOM 8169 HG23 ILE 513 -18.750 7.286 13.098 1.00 0.00 H +ATOM 8170 HD11 ILE 513 -16.652 6.623 9.542 1.00 0.00 H +ATOM 8171 HD12 ILE 513 -17.957 5.363 9.656 1.00 0.00 H +ATOM 8172 HD13 ILE 513 -16.235 5.077 9.566 1.00 0.00 H +ATOM 8173 N PRO 514 -18.787 3.173 14.944 1.00 0.00 N +ATOM 8174 CA PRO 514 -19.849 2.731 15.846 1.00 0.00 C +ATOM 8175 C PRO 514 -20.942 3.829 15.977 1.00 0.00 C +ATOM 8176 O PRO 514 -20.651 4.997 15.840 1.00 0.00 O +ATOM 8177 CB PRO 514 -19.250 2.429 17.187 1.00 0.00 C +ATOM 8178 CG PRO 514 -17.771 2.373 16.882 1.00 0.00 C +ATOM 8179 CD PRO 514 -17.630 3.376 15.808 1.00 0.00 C +ATOM 8180 HA PRO 514 -20.359 1.848 15.461 1.00 0.00 H +ATOM 8181 HB2 PRO 514 -19.298 3.247 17.906 1.00 0.00 H +ATOM 8182 HB3 PRO 514 -19.699 1.533 17.616 1.00 0.00 H +ATOM 8183 HG2 PRO 514 -17.183 2.627 17.764 1.00 0.00 H +ATOM 8184 HG3 PRO 514 -17.461 1.364 16.608 1.00 0.00 H +ATOM 8185 HD2 PRO 514 -17.496 4.380 16.230 1.00 0.00 H +ATOM 8186 HD3 PRO 514 -16.720 3.093 15.264 1.00 0.00 H +ATOM 8187 N PRO 515 -22.240 3.491 16.284 1.00 0.00 N +ATOM 8188 CA PRO 515 -23.095 4.445 16.968 1.00 0.00 C +ATOM 8189 C PRO 515 -22.848 4.561 18.474 1.00 0.00 C +ATOM 8190 O PRO 515 -22.094 3.750 18.988 1.00 0.00 O +ATOM 8191 CB PRO 515 -24.509 3.937 16.676 1.00 0.00 C +ATOM 8192 CG PRO 515 -24.292 2.406 16.701 1.00 0.00 C +ATOM 8193 CD PRO 515 -22.860 2.202 16.221 1.00 0.00 C +ATOM 8194 HA PRO 515 -23.067 5.391 16.428 1.00 0.00 H +ATOM 8195 HB2 PRO 515 -25.226 4.487 17.286 1.00 0.00 H +ATOM 8196 HB3 PRO 515 -24.725 4.276 15.663 1.00 0.00 H +ATOM 8197 HG2 PRO 515 -24.473 1.902 17.651 1.00 0.00 H +ATOM 8198 HG3 PRO 515 -25.063 2.058 16.013 1.00 0.00 H +ATOM 8199 HD2 PRO 515 -22.396 1.472 16.896 1.00 0.00 H +ATOM 8200 HD3 PRO 515 -22.864 2.020 15.139 1.00 0.00 H +ATOM 8201 N LEU 516 -23.449 5.540 19.124 1.00 0.00 N +ATOM 8202 CA LEU 516 -23.442 5.781 20.596 1.00 0.00 C +ATOM 8203 C LEU 516 -23.890 4.567 21.434 1.00 0.00 C +ATOM 8204 O LEU 516 -24.780 3.812 20.985 1.00 0.00 O +ATOM 8205 CB LEU 516 -24.170 7.026 21.017 1.00 0.00 C +ATOM 8206 CG LEU 516 -23.521 8.275 20.537 1.00 0.00 C +ATOM 8207 CD1 LEU 516 -24.335 9.511 20.996 1.00 0.00 C +ATOM 8208 CD2 LEU 516 -22.160 8.416 21.173 1.00 0.00 C +ATOM 8209 H LEU 516 -24.026 6.099 18.506 1.00 0.00 H +ATOM 8210 HA LEU 516 -22.392 5.894 20.868 1.00 0.00 H +ATOM 8211 HB2 LEU 516 -25.189 7.010 20.628 1.00 0.00 H +ATOM 8212 HB3 LEU 516 -24.349 7.135 22.086 1.00 0.00 H +ATOM 8213 HG LEU 516 -23.421 8.190 19.455 1.00 0.00 H +ATOM 8214 HD11 LEU 516 -25.338 9.179 21.268 1.00 0.00 H +ATOM 8215 HD12 LEU 516 -24.327 10.345 20.295 1.00 0.00 H +ATOM 8216 HD13 LEU 516 -23.837 9.934 21.868 1.00 0.00 H +ATOM 8217 HD21 LEU 516 -22.296 8.374 22.254 1.00 0.00 H +ATOM 8218 HD22 LEU 516 -21.502 7.629 20.805 1.00 0.00 H +ATOM 8219 HD23 LEU 516 -21.699 9.372 20.924 1.00 0.00 H +ATOM 8220 N PRO 517 -23.338 4.263 22.697 1.00 0.00 N +ATOM 8221 CA PRO 517 -23.867 3.231 23.587 1.00 0.00 C +ATOM 8222 C PRO 517 -25.358 3.384 23.865 1.00 0.00 C +ATOM 8223 O PRO 517 -25.822 4.515 23.817 1.00 0.00 O +ATOM 8224 CB PRO 517 -23.001 3.203 24.937 1.00 0.00 C +ATOM 8225 CG PRO 517 -21.987 4.340 24.743 1.00 0.00 C +ATOM 8226 CD PRO 517 -22.492 5.143 23.527 1.00 0.00 C +ATOM 8227 HA PRO 517 -23.880 2.252 23.107 1.00 0.00 H +ATOM 8228 HB2 PRO 517 -23.591 3.441 25.822 1.00 0.00 H +ATOM 8229 HB3 PRO 517 -22.591 2.202 25.071 1.00 0.00 H +ATOM 8230 HG2 PRO 517 -21.869 4.939 25.646 1.00 0.00 H +ATOM 8231 HG3 PRO 517 -21.012 3.958 24.442 1.00 0.00 H +ATOM 8232 HD2 PRO 517 -23.151 5.900 23.969 1.00 0.00 H +ATOM 8233 HD3 PRO 517 -21.736 5.742 23.006 1.00 0.00 H +ATOM 8234 N PRO 518 -26.100 2.340 24.410 1.00 0.00 N +ATOM 8235 CA PRO 518 -27.456 2.491 25.000 1.00 0.00 C +ATOM 8236 C PRO 518 -27.509 3.712 25.905 1.00 0.00 C +ATOM 8237 O PRO 518 -26.653 3.859 26.729 1.00 0.00 O +ATOM 8238 CB PRO 518 -27.605 1.266 25.882 1.00 0.00 C +ATOM 8239 CG PRO 518 -26.813 0.119 25.283 1.00 0.00 C +ATOM 8240 CD PRO 518 -25.698 0.940 24.506 1.00 0.00 C +ATOM 8241 HA PRO 518 -28.295 2.403 24.310 1.00 0.00 H +ATOM 8242 HB2 PRO 518 -27.100 1.417 26.836 1.00 0.00 H +ATOM 8243 HB3 PRO 518 -28.604 0.970 26.202 1.00 0.00 H +ATOM 8244 HG2 PRO 518 -26.351 -0.523 26.032 1.00 0.00 H +ATOM 8245 HG3 PRO 518 -27.410 -0.441 24.563 1.00 0.00 H +ATOM 8246 HD2 PRO 518 -24.770 0.883 25.087 1.00 0.00 H +ATOM 8247 HD3 PRO 518 -25.392 0.496 23.550 1.00 0.00 H +ATOM 8248 N LEU 519 -28.525 4.571 25.756 1.00 0.00 N +ATOM 8249 CA LEU 519 -28.940 5.650 26.577 1.00 0.00 C +ATOM 8250 C LEU 519 -29.073 5.141 28.029 1.00 0.00 C +ATOM 8251 O LEU 519 -30.061 4.427 28.350 1.00 0.00 O +ATOM 8252 CB LEU 519 -30.293 6.143 25.945 1.00 0.00 C +ATOM 8253 CG LEU 519 -30.832 7.472 26.564 1.00 0.00 C +ATOM 8254 CD1 LEU 519 -29.809 8.514 26.179 1.00 0.00 C +ATOM 8255 CD2 LEU 519 -32.203 7.993 26.178 1.00 0.00 C +ATOM 8256 OXT LEU 519 -28.280 5.599 28.894 1.00 0.00 O1- +ATOM 8257 H LEU 519 -29.085 4.286 24.962 1.00 0.00 H +ATOM 8258 HA LEU 519 -28.095 6.335 26.644 1.00 0.00 H +ATOM 8259 HB2 LEU 519 -30.261 6.181 24.856 1.00 0.00 H +ATOM 8260 HB3 LEU 519 -31.078 5.402 26.090 1.00 0.00 H +ATOM 8261 HG LEU 519 -30.784 7.419 27.652 1.00 0.00 H +ATOM 8262 HD11 LEU 519 -28.834 8.279 26.605 1.00 0.00 H +ATOM 8263 HD12 LEU 519 -30.166 9.438 26.633 1.00 0.00 H +ATOM 8264 HD13 LEU 519 -29.790 8.641 25.096 1.00 0.00 H +ATOM 8265 HD21 LEU 519 -32.441 8.980 26.574 1.00 0.00 H +ATOM 8266 HD22 LEU 519 -32.358 8.108 25.105 1.00 0.00 H +ATOM 8267 HD23 LEU 519 -32.994 7.321 26.512 1.00 0.00 H +TER +END diff --git a/examples/parmfit/MaDA.inp b/examples/parmfit/MaDA.inp new file mode 100644 index 00000000..1e2026b8 --- /dev/null +++ b/examples/parmfit/MaDA.inp @@ -0,0 +1,5 @@ +#model=uma(size=uma-s-1p1) +#parmfit(method=abinitio,target=HIF89,rn=HF1,cmo=0 1,chg_level=HF/6-31G(d),torsionfit=false) +#device=gpu0 + +PDB MaDA-1.pdb diff --git a/examples/parmfit/MaDA.out b/examples/parmfit/MaDA.out new file mode 100644 index 00000000..aca642ca --- /dev/null +++ b/examples/parmfit/MaDA.out @@ -0,0 +1,129 @@ + +********************************************************************** +* * +* M A P L E * +* * +* MAchine-learning Potential for Landscape Exploration * +* * +* * +* © 2025 University of Pittsburgh. All rights reserved. * +* Licensed under CC BY 4.0 for academic use. * +* * +* Principal Developer: Xujian Wang * +* * +********************************************************************** + + +Parsing # commands... +Global parameter: model = uma with options {'size': 'uma-s-1p1'} +Task set to 'parmfit' +Global parameter: device = gpu0 +Parsed configuration: +---------------------------------------- +Task: parmfit +model : uma(size=uma-s-1p1) +method : abinitio +target : HIF89 +rn : HF1 +cmo : 0 1 +chg_level : HF/6-31G(d) +torsionfit : False +device : gpu0 + + Coordinates +********************************************************************** + +Group 1 (PDB File) +Resolved PDB: /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/MaDA-1.pdb +PDB coordinates are parsed by parmfit abinitio at runtime. +-------------------- + +====================================================================== + Parmfit Abinitio +====================================================================== +Target: _89:HIF (protein) + PDB residue templates: matched=516, backbone_only=1, unmatched=0 + non-standard (matched backbone only): _89:HIF (target) + PDB target charge: _89:HIF = 0 (from your input) + [NCAA] MLIP model preparation + reference optimization ... + NCAA target selector: HIF89 + residue name: HF1 + chirality: L + charge/mult: 0 1 + protein model: ff14SB + bonded refinement: mseminario + charge fitting: resp + charge level: HF/6-31G(d) + [NCAA] atomic charge fitting (resp) ... + [NCAA] AmberTools template build ... + [NCAA] MLIP Hessian + mSeminario ... + [NCAA] TorsionFit skipped ... + [NCAA] writing refined templates + tleap input ... + [NCAA] tleap validation ... + [NCAA] route completed; final summary follows. + +====================================================================== + PARMFIT ABINITIO RESULT +====================================================================== +Status: completed +Route: NCAA +Target: _89:HIF +Residue name: HF1 +Chirality: L +Protein model: ff14SB +Charge/mult: 0 1 +Charge fitting: resp +Charge level: HF/6-31G(d) +Target charge: 0 +Actual charge: 0.00000000 +Charge MOL2: MaDA_work/ncaa/MaDA_capped.mol2 + +Main products: + refined prepin: MaDA_work/HF1_maple.prepin + refined frcmod: MaDA_work/HF1_maple.frcmod + tleap PDB: MaDA_work/MaDA_ncaa_tleap.pdb + tleap input: MaDA_work/MaDA_ncaa_tleap.in + +Stage timing: + charge fitting 10m 32s + Hessian + mSeminario 1m 16s + model preparation + reference 43s + tleap validation 3s + AmberTools template build 0s + final export 0s + +Next step: + cd MaDA_work + tleap -s -f MaDA_ncaa_tleap.in |tee MaDA_ncaa_tleap.out + +Tleap status: + Errors: 0 + Warnings: 3 + Notes: 0 + +Warnings: + none +====================================================================== + + + +Program started: 2026-08-07 07:26:08 + +====================================================================== + TIMING SUMMARY +====================================================================== +Input Reading....................................... 1.150 s ( 0.2 %) + Settings Parsing.................................... 1.148 s ( 99.9 %) + Coordinate Section Parsing.......................... 0.001 s ( 0.1 %) + Post-Processing Expansion........................... 0.000 s ( 0.0 %) +MLP Initialization.................................. 9.518 s ( 1.2 %) +Job Dispatching..................................... 755.588 s ( 98.6 %) + Parmfit optimization................................ 755.569 s ( 100.0 %) + Parmfit abinitio.................................... 755.480 s ( 100.0 %) +====================================================================== +Total wall time: 766.256 s +Total CPU time: 132.517 s +====================================================================== + +Program ended: 2026-08-07 07:38:55 +TOTAL RUN TIME: 0 days 0 hours 12 minutes 46 seconds 256 msec diff --git a/examples/parmfit/MaDA_work/HF1.frcmod b/examples/parmfit/MaDA_work/HF1.frcmod new file mode 100644 index 00000000..d0fc414b --- /dev/null +++ b/examples/parmfit/MaDA_work/HF1.frcmod @@ -0,0 +1,417 @@ +Remark line goes here +MASS +ns 14.010 0.530 same as n +hn 1.008 0.161 +c3 12.010 0.878 +cd 12.010 0.360 +na 14.010 0.530 +nc 14.010 0.530 +cc 12.010 0.360 +h4 1.008 0.135 +h5 1.008 0.135 +ca 12.010 0.360 +c 12.010 0.616 +os 16.000 0.465 +p5 30.970 1.538 +o 16.000 0.434 +c5 12.010 0.878 same as c3 +oh 16.000 0.465 +ho 1.008 0.135 +nb 14.010 0.530 +nv 14.010 0.530 same as nh +h2 1.008 0.135 +h1 1.008 0.135 +ha 1.008 0.135 +hc 1.008 0.135 + +BOND +hn-ns 403.20 1.013 same as hn- n, penalty score= 0.0 +c3-ns 328.70 1.462 same as c3- n, penalty score= 0.0 +c3-c3 300.90 1.538 +c3-h1 330.60 1.097 +c -c3 313.00 1.524 +c3-cd 334.80 1.502 +c3-hc 330.60 1.097 +cd-na 425.80 1.380 +cc-cd 500.90 1.373 +c3-na 327.70 1.463 +cd-nc 525.40 1.317 +cd-h5 351.80 1.082 +cc-nc 441.10 1.369 +cc-h4 352.00 1.082 +c3-ca 321.00 1.516 +ca-ca 461.10 1.398 +ca-ha 345.80 1.086 +ca-nc 467.70 1.352 +c -cd 371.00 1.468 +cd-cd 419.80 1.428 +c -ns 427.60 1.379 same as c- n, penalty score= 0.0 +c -o 637.70 1.218 +c -nc 416.90 1.387 +ca-na 420.50 1.384 +c3-oh 316.70 1.423 +c3-os 308.60 1.432 +os-p5 330.60 1.615 +o -p5 479.50 1.487 +c3-c5 300.90 1.538 same as c3-c3, penalty score= 0.0 +c5-c5 300.90 1.538 same as c3-c3, penalty score= 0.0 +c5-os 308.60 1.432 same as c3-os, penalty score= 0.0 +c5-h1 330.60 1.097 same as c3-h1, penalty score= 0.0 +c5-oh 316.70 1.423 same as c3-oh, penalty score= 0.0 +ho-oh 371.40 0.973 +c5-na 327.70 1.463 same as c3-na, penalty score= 0.0 +c5-h2 331.70 1.096 same as c3-h2, penalty score= 0.0 +ca-nb 488.00 1.339 +ca-h5 343.20 1.088 +ca-nv 417.90 1.386 same as ca-nh, penalty score= 0.0 +hn-nv 404.60 1.012 same as hn-nh, penalty score= 0.0 +C -ns 490.000 1.335 ff14SB/gaff2 peptide bond +c -N 490.000 1.335 ff14SB/gaff2 peptide bond + +ANGLE +c3-c3-ns 65.900 111.610 same as c3-c3-n , penalty score= 0.0 +h1-c3-ns 49.800 108.880 same as h1-c3-n , penalty score= 0.0 +c -c3-ns 67.000 109.060 same as c -c3-n , penalty score= 0.0 +c3-ns-hn 45.800 117.680 same as c3-n -hn, penalty score= 0.0 +c3-c3-cd 63.500 111.930 +c3-c3-hc 46.300 109.800 +c3-c -o 67.400 123.200 +c3-c3-h1 46.400 109.560 +c -c3-c3 63.300 111.040 +c3-cd-na 65.300 122.730 +c3-cd-cc 64.700 119.450 +cd-c3-hc 47.200 110.490 +cd-na-cd 68.500 109.900 +c3-na-cd 61.900 126.460 +cd-cc-nc 72.200 111.650 +cd-cc-h4 47.300 128.480 +cc-cd-na 73.400 106.990 +na-cd-nc 74.900 112.220 +h5-cd-na 49.600 121.550 +ca-c3-na 66.000 112.870 +h1-c3-na 49.800 108.780 +cc-nc-cd 71.800 105.490 +h5-cd-nc 50.600 125.520 +h4-cc-nc 50.000 121.140 +c3-ca-ca 63.500 120.770 +ca-c3-h1 47.000 109.560 +ca-ca-ca 66.600 120.020 +ca-ca-ha 48.200 119.880 +ca-c3-hc 46.800 110.470 +ca-ca-nc 69.500 119.720 +ca-nc-cd 72.500 104.880 +ca-ca-na 69.100 118.340 +c -cd-nc 67.600 121.880 +cd-cd-nc 71.600 112.560 +cd-c -ns 69.100 112.700 same as cd-c -n , penalty score= 0.0 +cd-c -o 69.100 123.930 +cd-cd-na 68.600 117.770 +c -cd-cd 63.600 122.690 +c -ns-c 63.700 127.080 same as c -n -c , penalty score= 0.0 +c -ns-hn 48.300 117.550 same as c -n -hn, penalty score= 0.0 +ns-c -o 74.200 123.050 same as n -c -o , penalty score= 0.0 +nc-c -ns 71.600 117.110 same as n -c -nc, penalty score= 0.0 +c -nc-cd 66.700 120.490 +nc-c -o 73.900 123.180 +ca-na-cd 67.400 113.150 +c3-c3-na 65.500 112.880 +c3-na-ca 62.300 124.360 +c3-c3-c3 62.900 111.510 +c3-c3-oh 67.500 110.190 +c3-oh-ho 47.400 107.260 +c3-c3-os 68.000 107.970 +c3-os-p5 77.700 119.540 +h1-c3-os 50.800 109.780 +o -p5-os 43.900 115.460 +os-p5-os 45.000 101.840 +p5-os-p5 98.400 126.250 +o -p5-o 45.800 115.800 +c5-c3-os 68.000 107.970 same as c3-c3-os, penalty score= 0.0 +c3-c5-c5 62.900 111.510 same as c3-c3-c3, penalty score= 0.0 +c3-c5-os 68.000 107.970 same as c3-c3-os, penalty score= 0.0 +c3-c5-h1 46.400 109.560 same as c3-c3-h1, penalty score= 0.0 +c5-c3-h1 46.400 109.560 same as c3-c3-h1, penalty score= 0.0 +c5-c5-oh 67.500 110.190 same as c3-c3-oh, penalty score= 0.0 +c5-c5-c5 62.900 111.510 same as c3-c3-c3, penalty score= 0.0 +c5-c5-h1 46.400 109.560 same as c3-c3-h1, penalty score= 0.0 +c5-os-c5 62.700 112.480 same as c3-os-c3, penalty score= 0.0 +c5-c5-os 68.000 107.970 same as c3-c3-os, penalty score= 0.0 +c5-oh-ho 47.400 107.260 same as c3-oh-ho, penalty score= 0.0 +h1-c5-oh 50.900 110.260 same as h1-c3-oh, penalty score= 0.0 +c5-c5-na 65.500 112.880 same as c3-c3-na, penalty score= 0.0 +c5-c5-h2 46.200 110.220 same as c3-c3-h2, penalty score= 0.0 +c5-na-ca 62.300 124.360 same as c3-na-ca, penalty score= 0.0 +c5-na-cd 61.900 126.460 same as c3-na-cd, penalty score= 0.0 +na-c5-os 71.300 109.030 same as na-c3-os, penalty score= 0.0 +h2-c5-na 50.200 107.310 same as h2-c3-na, penalty score= 0.0 +na-ca-nb 69.800 127.090 +ca-nb-ca 68.300 117.220 +ca-ca-nb 68.800 122.940 +nb-ca-nb 70.900 127.260 +h5-ca-nb 51.900 115.820 +nb-ca-nv 72.700 116.940 same as nb-ca-nh, penalty score= 0.0 +ca-nv-hn 48.400 116.070 same as ca-nh-hn, penalty score= 0.0 +ca-ca-nv 68.300 120.950 same as ca-ca-nh, penalty score= 0.0 +hn-nv-hn 40.100 115.120 same as hn-nh-hn, penalty score= 0.0 +h1-c5-os 50.800 109.780 same as h1-c3-os, penalty score= 0.0 +h2-c5-os 50.900 109.580 same as h2-c3-os, penalty score= 0.0 +h1-c3-h1 39.200 108.460 +h1-c3-oh 50.900 110.260 +hc-c3-hc 39.400 107.580 +c -c3-h1 47.000 108.220 +O -C -ns 80.000 122.900 ff14SB(O,C)/gaff2(ns) +C -ns-hn 50.000 120.000 ff14SB(C)/gaff2(ns,hn) +C -ns-c3 50.000 121.900 ff14SB(C)/gaff2(ns,c3) +CX-C -ns 70.000 116.600 ff14SB(CX,C)/gaff2(ns) +o -c -N 80.000 122.900 gaff2(o,c)/ff14SB(N) +c -N -H 80.000 122.900 gaff2(c)/ff14SB(N,H) +c -N -CX 50.000 121.900 gaff2(c)/ff14SB(N,CX) +c3-c -N 70.000 116.600 gaff2(c3,c)/ff14SB(N) + +DIHE +cd-c3-c3-ns 9 1.400 0.000 3.000 +hc-c3-c3-ns 9 1.400 0.000 3.000 +o -c -c3-ns 6 0.000 180.000 2.000 +c3-c3-ns-hn 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 +h1-c3-ns-hn 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 +c -c3-ns-hn 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 +c3-c3-cd-na 6 0.000 0.000 3.000 +c3-c3-cd-cc 6 0.000 0.000 3.000 +o -c -c3-c3 6 0.000 180.000 2.000 +c3-cd-na-cd 4 6.800 180.000 2.000 +c3-cd-na-c3 4 6.800 180.000 2.000 +nc-cc-cd-c3 4 16.000 180.000 2.000 +h4-cc-cd-c3 4 16.000 180.000 2.000 +nc-cd-na-cd 4 6.800 180.000 2.000 +h5-cd-na-cd 4 6.800 180.000 2.000 +ca-c3-na-cd 6 0.000 0.000 2.000 +h1-c3-na-cd 6 0.000 0.000 2.000 +nc-cc-cd-na 4 16.000 180.000 2.000 +h4-cc-cd-na 4 16.000 180.000 2.000 +na-cd-nc-cc 2 9.500 180.000 2.000 +na-c3-ca-ca 6 0.000 0.000 2.000 +cd-cc-nc-cd 2 9.500 180.000 2.000 +h4-cc-nc-cd 2 9.500 180.000 2.000 +cc-cd-na-cd 4 6.800 180.000 2.000 +cc-cd-na-c3 4 6.800 180.000 2.000 +h5-cd-nc-cc 2 9.500 180.000 2.000 +nc-cd-na-c3 4 6.800 180.000 2.000 +h5-cd-na-c3 4 6.800 180.000 2.000 +c3-ca-ca-ca 4 14.500 180.000 2.000 +c3-ca-ca-c3 4 14.500 180.000 2.000 +c3-ca-ca-ha 4 14.500 180.000 2.000 +ca-ca-ca-ca 4 14.500 180.000 2.000 +ca-ca-ca-ha 4 14.500 180.000 2.000 +hc-c3-ca-ca 6 0.000 0.000 2.000 +ca-ca-ca-nc 4 14.500 180.000 2.000 +ca-ca-nc-cd 2 9.600 180.000 2.000 +ca-ca-ca-na 4 14.500 180.000 2.000 +c -cd-nc-ca 2 9.500 180.000 2.000 +cd-cd-nc-ca 2 9.500 180.000 2.000 +na-ca-ca-nc 4 14.500 180.000 2.000 +ns-c -cd-nc 4 11.500 180.000 2.000 +o -c -cd-nc 4 11.500 180.000 2.000 +nc-cd-cd-nc 4 16.000 180.000 2.000 +na-cd-cd-nc 4 16.000 180.000 2.000 +cd-c -ns-c 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0 +cd-c -ns-hn 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0 +cd-cd-na-c3 4 6.800 180.000 2.000 +cd-cd-na-ca 4 6.800 180.000 2.000 +c -cd-cd-nc 4 16.000 180.000 2.000 +c -cd-cd-na 4 16.000 180.000 2.000 +nc-c -ns-c 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0 +o -c -ns-c 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0 +ns-c -nc-cd 2 8.000 180.000 2.000 +cd-cd-nc-c 2 9.500 180.000 2.000 +na-cd-nc-c 2 9.500 180.000 2.000 +nc-cd-na-ca 4 6.800 180.000 2.000 +ns-c -cd-cd 4 11.500 180.000 2.000 +o -c -cd-cd 4 11.500 180.000 2.000 +c3-c3-na-cd 6 0.000 0.000 2.000 +ca-ca-na-cd 4 1.200 180.000 2.000 +c3-c3-c3-na 9 1.400 0.000 3.000 +na-c3-c3-oh 9 1.400 0.000 3.000 +h1-c3-c3-na 9 1.400 0.000 3.000 +ha-ca-ca-na 4 14.500 180.000 2.000 +ca-ca-na-c3 4 1.200 180.000 2.000 +c3-c3-c3-c3 1 0.180 0.000 -3.000 +c3-c3-c3-c3 1 0.250 180.000 -2.000 +c3-c3-c3-c3 1 0.200 180.000 1.000 +c3-c3-c3-oh 9 1.400 0.000 3.000 +c3-c3-c3-h1 9 1.400 0.000 3.000 +c3-c3-oh-ho 1 0.160 0.000 -3.000 +c3-c3-oh-ho 1 0.250 0.000 1.000 +c3-c3-c3-os 9 1.400 0.000 3.000 +c3-c3-os-p5 3 1.150 0.000 -3.000 +c3-c3-os-p5 1 3.950 180.000 1.000 +c3-os-p5-o 1 0.800 0.000 -2.000 +c3-os-p5-o 1 0.550 0.000 3.000 +c3-os-p5-os 1 0.250 0.000 -3.000 +c3-os-p5-os 1 1.200 0.000 2.000 +p5-os-p5-os 3 2.400 0.000 2.000 +p5-os-p5-o 3 2.400 0.000 2.000 +c5-c3-os-p5 3 1.150 0.000 -3.000 same as c3-c3-os-p5 +c5-c3-os-p5 1 3.950 180.000 1.000 same as c3-c3-os-p5, penalty score= 0.0 +h1-c3-os-p5 3 1.150 0.000 3.000 +os-c3-c5-c5 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +os-c3-c5-os 1 0.144 0.000 -3.000 same as os-c3-c3-os +os-c3-c5-os 1 1.175 0.000 2.000 same as os-c3-c3-os, penalty score= 0.0 +os-c3-c5-h1 1 0.000 0.000 -3.000 same as h1-c3-c3-os +os-c3-c5-h1 1 0.250 0.000 1.000 same as h1-c3-c3-os, penalty score= 0.0 +c3-c5-c5-oh 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +c3-c5-c5-c5 1 0.180 0.000 -3.000 same as c3-c3-c3-c3 +c3-c5-c5-c5 1 0.250 180.000 -2.000 same as c3-c3-c3-c3 +c3-c5-c5-c5 1 0.200 180.000 1.000 same as c3-c3-c3-c3, penalty score= 0.0 +c3-c5-c5-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +c3-c5-os-c5 1 0.383 0.000 -3.000 same as c3-c3-os-c3 +c3-c5-os-c5 1 0.100 180.000 2.000 same as c3-c3-os-c3, penalty score= 0.0 +c5-c5-oh-ho 1 0.160 0.000 -3.000 same as ho-oh-c3-c3 +c5-c5-oh-ho 1 0.250 0.000 1.000 same as ho-oh-c3-c3, penalty score= 0.0 +c5-c5-c5-c5 1 0.180 0.000 -3.000 same as c3-c3-c3-c3 +c5-c5-c5-c5 1 0.250 180.000 -2.000 same as c3-c3-c3-c3 +c5-c5-c5-c5 1 0.200 180.000 1.000 same as c3-c3-c3-c3, penalty score= 0.0 +c5-c5-c5-oh 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +c5-c5-c5-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +c5-c5-os-c5 1 0.383 0.000 -3.000 same as c3-c3-os-c3 +c5-c5-os-c5 1 0.100 180.000 2.000 same as c3-c3-os-c3, penalty score= 0.0 +c5-c5-c5-na 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +c5-c5-c5-os 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +c5-c5-c5-h2 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +oh-c5-c5-oh 1 0.144 0.000 -3.000 same as oh-c3-c3-oh +oh-c5-c5-oh 1 1.175 0.000 2.000 same as oh-c3-c3-oh, penalty score= 0.0 +h1-c5-c5-oh 1 0.000 0.000 -3.000 same as h1-c3-c3-oh +h1-c5-c5-oh 1 0.250 0.000 1.000 same as h1-c3-c3-oh, penalty score= 0.0 +c5-c5-na-ca 6 0.000 0.000 2.000 same as X -c3-na-X , penalty score= 0.0 +c5-c5-na-cd 6 0.000 0.000 2.000 same as X -c3-na-X , penalty score= 0.0 +nb-ca-na-c5 4 1.200 180.000 2.000 +ca-ca-na-c5 4 1.200 180.000 2.000 +nc-cd-na-c5 4 6.800 180.000 2.000 +h5-cd-na-c5 4 6.800 180.000 2.000 +na-c5-os-c5 1 0.383 0.000 -3.000 same as c3-os-c3-na +na-c5-os-c5 1 0.650 0.000 2.000 same as c3-os-c3-na, penalty score= 0.0 +na-ca-nb-ca 2 9.600 180.000 2.000 +h5-cd-na-ca 4 6.800 180.000 2.000 +nb-ca-nb-ca 2 9.600 180.000 2.000 +h5-ca-nb-ca 2 9.600 180.000 2.000 +ca-ca-ca-nb 4 14.500 180.000 2.000 +nb-ca-ca-nc 4 14.500 180.000 2.000 +nv-ca-nb-ca 2 9.600 180.000 2.000 +ca-ca-nb-ca 2 9.600 180.000 2.000 +nb-ca-nv-hn 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0 +ca-ca-ca-nv 4 14.500 180.000 2.000 +nc-ca-ca-nv 4 14.500 180.000 2.000 +ca-ca-nv-hn 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0 +na-cd-nc-ca 2 9.500 180.000 2.000 +h5-cd-nc-ca 2 9.500 180.000 2.000 +nb-ca-na-cd 4 1.200 180.000 2.000 +oh-c5-c5-os 1 0.144 0.000 -3.000 same as os-c3-c3-oh +oh-c5-c5-os 1 1.175 0.000 2.000 same as os-c3-c3-oh, penalty score= 0.0 +h1-c5-c5-os 1 0.000 0.000 -3.000 same as h1-c3-c3-os +h1-c5-c5-os 1 0.250 0.000 1.000 same as h1-c3-c3-os, penalty score= 0.0 +os-c5-na-ca 6 0.000 0.000 2.000 same as X -c3-na-X , penalty score= 0.0 +os-c5-na-cd 6 0.000 0.000 2.000 same as X -c3-na-X , penalty score= 0.0 +h2-c5-na-ca 6 0.000 0.000 2.000 same as X -c3-na-X , penalty score= 0.0 +h2-c5-na-cd 6 0.000 0.000 2.000 same as X -c3-na-X , penalty score= 0.0 +h2-c5-os-c5 3 1.150 0.000 3.000 same as X -c3-os-X , penalty score= 0.0 +na-c5-c5-oh 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +h2-c5-c5-oh 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +h1-c5-c5-na 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +h1-c5-c5-h2 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +h1-c5-oh-ho 3 0.500 0.000 3.000 same as X -c3-oh-X , penalty score= 0.0 +h1-c5-c5-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +h1-c5-os-c5 3 1.150 0.000 3.000 same as X -c3-os-X , penalty score= 0.0 +h1-c3-c5-c5 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +h1-c3-c5-os 1 0.000 0.000 -3.000 same as h1-c3-c3-os +h1-c3-c5-os 1 0.250 0.000 1.000 same as h1-c3-c3-os, penalty score= 0.0 +h1-c3-c5-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 +oh-c3-c3-os 1 0.144 0.000 -3.000 +oh-c3-c3-os 1 1.175 0.000 2.000 +h1-c3-c3-oh 1 0.000 0.000 -3.000 +h1-c3-c3-oh 1 0.250 0.000 1.000 +h1-c3-c3-os 1 0.000 0.000 -3.000 +h1-c3-c3-os 1 0.250 0.000 1.000 +h1-c3-c3-h1 9 1.400 0.000 3.000 +h1-c3-oh-ho 3 0.500 0.000 3.000 +oh-c3-c3-oh 1 0.144 0.000 -3.000 +oh-c3-c3-oh 1 1.175 0.000 2.000 +c3-c3-na-ca 6 0.000 0.000 2.000 +h1-c3-na-ca 6 0.000 0.000 2.000 +o -c -nc-cd 2 8.000 180.000 2.000 +nc-c -ns-hn 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0 +o -c -ns-hn 1 2.500 180.000 -2.000 same as hn-n -c -o +o -c -ns-hn 1 2.000 0.000 1.000 same as hn-n -c -o , penalty score= 0.0 +ha-ca-ca-nc 4 14.500 180.000 2.000 +h1-c3-ca-ca 6 0.000 0.000 2.000 +hc-c3-cd-na 6 0.000 0.000 3.000 +hc-c3-cd-cc 6 0.000 0.000 3.000 +cd-c3-c3-h1 9 1.400 0.000 3.000 +h1-c3-c3-hc 9 1.400 0.000 3.000 +o -c -c3-h1 1 0.800 0.000 -1.000 +o -c -c3-h1 1 0.000 0.000 -2.000 +o -c -c3-h1 1 0.080 180.000 3.000 +c -c3-c3-cd 9 1.400 0.000 3.000 +c -c3-c3-hc 9 1.400 0.000 3.000 +O -C -ns-hn 1 2.500 180.000 -2.000 ff14SB/gaff2 +O -C -ns-hn 1 2.000 0.000 1.000 ff14SB/gaff2 +O -C -ns-c3 4 10.000 180.000 2.000 ff14SB/gaff2 +CX-C -ns-c3 4 10.000 180.000 2.000 ff14SB/gaff2 +CX-C -ns-hn 4 10.000 180.000 2.000 ff14SB/gaff2 +C -ns-c3-c 6 0.000 0.000 2.000 ff14SB/gaff2 +C -ns-c3-c3 6 0.000 0.000 2.000 ff14SB/gaff2 +C -ns-c3-h1 6 0.000 0.000 2.000 ff14SB/gaff2 +o -c -N -H 1 2.500 180.000 -2.000 ff14SB/gaff2 +o -c -N -H 1 2.000 0.000 1.000 ff14SB/gaff2 +o -c -N -CX 4 10.000 180.000 2.000 ff14SB/gaff2 +c3-c -N -H 4 10.000 180.000 2.000 ff14SB/gaff2 +c3-c -N -CX 4 10.000 180.000 2.000 ff14SB/gaff2 +c -N -CX-C 4 10.000 180.000 2.000 ff14SB/gaff2 +c -N -CX-H1 4 10.000 180.000 2.000 ff14SB/gaff2 + +IMPROPER +c3-cc-cd-na 1.1 180.0 2.0 Same as c3-ca-ca-na, penalty score=251.9) +c3-cd-na-cd 1.1 180.0 2.0 Using the default value +h5-na-cd-nc 1.1 180.0 2.0 Using the default value +cd-h4-cc-nc 1.1 180.0 2.0 Using the default value +c3-ca-ca-ca 1.1 180.0 2.0 +ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0) +ca-ca-ca-nc 1.1 180.0 2.0 Using the default value +c -cd-cd-nc 1.1 180.0 2.0 Using the default value +cd-ns-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0) +c -c -ns-hn 1.1 180.0 2.0 Same as X -X -n -hn, penalty score= 6.0 (use general term)) +nc-ns-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0) +cd-na-cd-nc 1.1 180.0 2.0 Using the default value +c3-ca-na-cd 1.1 180.0 2.0 Using the default value +c5-ca-na-cd 1.1 180.0 2.0 Using the default value +ca-na-ca-nb 1.1 180.0 2.0 Using the default value +h5-nb-ca-nb 10.5 180.0 2.0 Same as X -n2-ca-n2, penalty score= 48.6 (use general term)) +ca-nb-ca-nv 1.1 180.0 2.0 Using the default value +ca-hn-nv-hn 1.1 180.0 2.0 Using the default value +ca-ca-ca-na 1.1 180.0 2.0 Using the default value + +NONBON + ns 1.8240 0.1700 same as n + hn 0.6000 0.0157 + c3 1.9080 0.1094 + cd 1.9080 0.0860 + na 1.8240 0.1700 + nc 1.8240 0.1700 + cc 1.9080 0.0860 + h4 1.4090 0.0150 + h5 1.3590 0.0150 + ca 1.9080 0.0860 + c 1.9080 0.0860 + os 1.6837 0.1700 + p5 2.1000 0.2000 + o 1.6612 0.2100 + c5 1.9080 0.1094 same as c3 + oh 1.7210 0.2104 + ho 0.0000 0.0000 + nb 1.8240 0.1700 + nv 1.8240 0.1700 same as nh + h2 1.2870 0.0157 + h1 1.3870 0.0157 + ha 1.4590 0.0150 + hc 1.4870 0.0157 + + + diff --git a/examples/parmfit/MaDA_work/HF1.prepin b/examples/parmfit/MaDA_work/HF1.prepin new file mode 100644 index 00000000..8ad78e1d --- /dev/null +++ b/examples/parmfit/MaDA_work/HF1.prepin @@ -0,0 +1,149 @@ + 0 0 2 + +This is a remark line +HF1.res +HF1 INT 0 +CORRECT OMIT DU BEG + 0.0000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.523 111.21 .0 .00000 + 4 N ns M 3 2 1 1.540 111.208 -180.000 -0.288719 + 5 H hn E 4 3 2 1.014 44.744 147.825 -0.029863 + 6 CA c3 M 4 3 2 1.477 164.592 172.386 0.161895 + 7 C3 c3 3 6 4 3 1.534 112.955 -45.559 -0.201679 + 8 C4 cd S 7 6 4 1.494 109.411 -122.650 0.167396 + 9 N2 na B 8 7 6 1.391 124.784 -68.625 -0.103666 + 10 C6 cd B 9 8 7 1.365 106.214 167.253 0.347252 + 11 N3 nc S 10 9 8 1.302 112.784 0.673 -0.562947 + 12 C5 cc S 11 10 9 1.377 104.741 -0.328 0.159902 + 13 H5 h4 E 12 11 10 1.077 122.115 -177.439 0.178150 + 14 H6 h5 E 10 9 8 1.078 121.712 -178.800 0.137577 + 15 C30 c3 3 9 8 7 1.455 128.039 -14.505 -0.069492 + 16 C28 ca S 15 9 8 1.518 113.590 -76.821 0.085196 + 17 C26 ca B 16 15 9 1.420 120.964 -70.994 0.028455 + 18 C24 ca B 17 16 15 1.371 117.717 177.785 -0.199497 + 19 C23 ca S 18 17 16 1.396 121.720 0.616 0.268641 + 20 N9 nc S 19 18 17 1.376 117.681 -177.925 -0.484173 + 21 C20 cd S 20 19 18 1.279 117.741 179.670 0.434607 + 22 C17 c B 21 20 19 1.506 117.591 -178.713 0.444288 + 23 N7 ns B 22 21 20 1.364 112.578 -179.077 -0.428480 + 24 C13 c B 23 22 21 1.413 127.200 -1.613 0.675551 + 25 N5 nc S 24 23 22 1.379 118.567 1.308 -0.486029 + 26 C33 cd S 25 24 23 1.299 120.085 0.028 0.142990 + 27 N13 na B 26 25 24 1.363 120.223 178.293 0.078015 + 28 C11 c3 3 27 26 25 1.472 118.529 -2.580 -0.028604 + 29 C10 c3 3 28 27 26 1.531 111.665 91.739 0.116132 + 30 C9 c3 3 29 28 27 1.535 109.814 -171.214 -0.011727 + 31 C8 c3 3 30 29 28 1.525 110.880 179.888 0.416043 + 32 C7 c3 3 31 30 29 1.517 114.709 73.526 0.114281 + 33 O6 os S 32 31 30 1.415 105.823 -177.108 -0.365843 + 34 P1 p5 3 33 32 31 1.639 117.771 176.494 0.612629 + 35 O3 o E 34 33 32 1.473 106.546 -172.653 -0.610769 + 36 O4 o E 34 33 32 1.500 108.357 -39.551 -0.458795 + 37 O5 os S 34 33 32 1.630 100.312 69.987 0.020398 + 38 P2 p5 3 37 34 33 1.623 129.353 84.222 0.773249 + 39 O10 o E 38 37 34 1.502 107.265 -148.078 -0.716969 + 40 O12 o E 38 37 34 1.478 110.602 78.742 -0.645820 + 41 O17 os S 38 37 34 1.639 101.352 -35.280 -0.293248 + 42 C22 c3 3 41 38 37 1.414 120.081 -109.791 -0.084506 + 43 C19 c5 B 42 41 38 1.517 112.284 -89.659 -0.015729 + 44 C16 c5 3 43 42 41 1.533 115.969 41.832 0.137604 + 45 O14 oh S 44 43 42 1.401 113.907 81.649 -0.691106 + 46 H26 ho E 45 44 43 0.991 104.478 -77.121 0.497107 + 47 C15 c5 3 44 43 42 1.520 101.156 -158.507 0.344471 + 48 C12 c5 3 47 44 43 1.532 101.786 37.332 0.099754 + 49 N12 na S 48 47 44 1.456 113.630 93.916 -0.227417 + 50 C18 ca S 49 48 47 1.375 126.106 110.486 0.604059 + 51 N8 nb S 50 49 48 1.332 129.559 -3.557 -0.674845 + 52 C14 ca B 51 50 49 1.328 111.591 177.918 0.703649 + 53 N6 nb S 52 51 50 1.333 129.311 0.146 -0.788739 + 54 C25 ca B 53 52 51 1.341 117.681 0.163 0.771197 + 55 N10 nv B 54 53 52 1.344 119.870 179.966 -0.791659 + 56 H30 hn E 55 54 53 1.003 119.209 6.857 0.455897 + 57 H31 hn E 55 54 53 1.005 119.088 174.417 0.422866 + 58 C21 ca S 54 53 52 1.396 118.942 0.059 0.038380 + 59 N11 nc S 58 54 53 1.368 131.564 -178.210 -0.466136 + 60 C29 cd S 59 58 54 1.309 104.302 177.503 0.544594 + 61 H32 h5 E 60 59 58 1.082 124.723 -178.303 0.106196 + 62 H20 h5 E 52 51 50 1.084 115.592 -179.720 0.091117 + 63 O16 os E 48 47 44 1.412 106.985 -25.632 -0.376737 + 64 H17 h2 E 48 47 44 1.093 110.633 -146.738 0.171351 + 65 O13 oh S 47 44 43 1.416 110.242 -78.498 -0.702167 + 66 H22 ho E 65 47 44 0.969 105.393 -30.173 0.472102 + 67 H21 h1 E 47 44 43 1.094 113.532 156.819 0.010131 + 68 H25 h1 E 44 43 42 1.095 110.051 -43.813 0.052182 + 69 H27 h1 E 43 42 41 1.096 108.242 164.476 0.129946 + 70 H28 h1 E 42 41 38 1.093 107.253 151.529 0.148777 + 71 H29 h1 E 42 41 38 1.091 110.686 32.179 0.148777 + 72 H23 h1 E 32 31 30 1.095 110.593 63.685 0.026320 + 73 H24 h1 E 32 31 30 1.092 111.486 -58.618 0.026320 + 74 O7 oh S 31 30 29 1.418 108.241 -163.127 -0.630555 + 75 H19 ho E 74 31 30 0.967 104.808 -166.294 0.313282 + 76 H18 h1 E 31 30 29 1.097 107.115 -44.802 -0.026019 + 77 O8 oh S 30 29 28 1.412 110.393 -51.354 -0.456237 + 78 H16 ho E 77 30 29 0.974 109.174 -53.706 0.260521 + 79 H15 h1 E 30 29 28 1.099 108.127 63.457 0.107564 + 80 O9 oh S 29 28 27 1.416 110.971 -46.169 -0.563672 + 81 H14 ho E 80 29 28 0.967 108.217 -55.828 0.385142 + 82 H13 h1 E 29 28 27 1.095 108.676 69.461 0.069913 + 83 H11 h1 E 28 27 26 1.088 107.152 -29.239 0.057954 + 84 H12 h1 E 28 27 26 1.085 108.807 -145.612 0.057954 + 85 C32 ca S 27 26 25 1.385 120.715 176.306 -0.011857 + 86 C31 ca S 85 27 26 1.405 122.769 -174.924 -0.258798 + 87 H10 ha E 86 85 27 1.084 121.026 2.854 0.165220 + 88 O11 o E 24 23 22 1.203 118.210 -178.776 -0.562936 + 89 H8 hn E 23 22 21 1.010 117.465 -179.227 0.324916 + 90 O15 o E 22 21 20 1.202 123.519 0.969 -0.514670 + 91 H9 ha E 18 17 16 1.082 121.604 -179.174 0.184545 + 92 C27 c3 3 17 16 15 1.502 123.183 -1.615 -0.233962 + 93 H33 hc E 92 17 16 1.091 111.927 -45.472 0.088058 + 94 H34 hc E 92 17 16 1.089 109.952 -165.072 0.088058 + 95 H35 hc E 92 17 16 1.090 111.398 75.170 0.088058 + 96 H36 h1 E 15 9 8 1.090 107.484 160.940 0.076253 + 97 H37 h1 E 15 9 8 1.090 109.516 45.437 0.076253 + 98 H3 hc E 7 6 4 1.091 109.204 -3.065 0.095348 + 99 H4 hc E 7 6 4 1.092 108.911 112.667 0.095348 + 100 HA h1 E 6 4 3 1.098 105.587 -165.282 0.119266 + 101 C c M 6 4 3 1.541 110.319 80.573 0.460975 + 102 O o E 101 6 4 1.215 122.641 -97.114 -0.416005 + + +LOOP + C5 C4 + C31 C28 + C32 C23 + C33 C20 + O16 C19 + C29 N12 + C21 C18 + +IMPROPER + -M CA N H + C3 C5 C4 N2 + C30 C4 N2 C6 + H6 N2 C6 N3 + C4 H5 C5 N3 + C30 C26 C28 C31 + C27 C28 C26 C24 + C26 C23 C24 H9 + C24 C32 C23 N9 + C17 C33 C20 N9 + C20 N7 C17 O15 + C17 C13 N7 H8 + N5 N7 C13 O11 + C20 N13 C33 N5 + C11 C32 N13 C33 + C12 C18 N12 C29 + C21 N12 C18 N8 + H20 N8 C14 N6 + C21 N6 C25 N10 + C25 H30 N10 H31 + C18 C25 C21 N11 + H32 N12 C29 N11 + C23 C31 C32 N13 + C28 C32 C31 H10 + +M CA C O + +DONE +STOP diff --git a/examples/parmfit/MaDA_work/HF1_maple.frcmod b/examples/parmfit/MaDA_work/HF1_maple.frcmod new file mode 100644 index 00000000..93d4db6a --- /dev/null +++ b/examples/parmfit/MaDA_work/HF1_maple.frcmod @@ -0,0 +1,881 @@ +REMARK MAPLE ncaa refined frcmod + +MASS +Z0 14.010 +Z1 1.008 +Z2 12.010 +Z3 12.010 +Z4 12.010 +Z5 14.010 +Z6 12.010 +Z7 14.010 +Z8 12.010 +Z9 1.008 +ZA 1.008 +ZB 12.010 +ZC 12.010 +ZD 12.010 +ZE 12.010 +ZF 12.010 +ZG 14.010 +ZH 12.010 +ZI 12.010 +ZJ 14.010 +ZK 12.010 +ZL 14.010 +ZM 12.010 +ZO 14.010 +ZP 12.010 +ZQ 12.010 +ZR 12.010 +ZS 12.010 +ZT 12.010 +ZU 16.000 +ZV 30.970 +ZW 16.000 +ZX 16.000 +ZY 16.000 +ZZ 30.970 +J0 16.000 +J1 16.000 +J2 16.000 +J3 12.010 +J4 12.010 +J5 12.010 +J6 16.000 +J7 1.008 +J8 12.010 +J9 12.010 +JA 14.010 +JB 12.010 +JC 14.010 +JD 12.010 +JE 14.010 +JF 12.010 +JG 14.010 +JH 1.008 +JI 1.008 +JJ 12.010 +JK 14.010 +JL 12.010 +JM 1.008 +JN 1.008 +JO 16.000 +JP 1.008 +JQ 16.000 +JR 1.008 +JS 1.008 +JT 1.008 +JU 1.008 +JV 1.008 +JW 1.008 +JX 1.008 +JY 1.008 +JZ 16.000 +L0 1.008 +L1 1.008 +L2 16.000 +L3 1.008 +L4 1.008 +L5 16.000 +L6 1.008 +L7 1.008 +L8 1.008 +L9 1.008 +LB 12.010 +LC 12.010 +LD 1.008 +LE 16.000 +LF 1.008 +LG 16.000 +LH 1.008 +LK 12.010 +LL 1.008 +LM 1.008 +LN 1.008 +LO 1.008 +LQ 1.008 +LR 1.008 +LS 1.008 +LT 1.008 +LV 12.010 +LW 16.000 + +BOND +J0-ZZ 520.758 1.5024 +J1-ZZ 626.959 1.4787 +J2-J3 254.800 1.4140 +J2-ZZ 209.977 1.6384 +J3-J4 223.021 1.5173 +J3-JV 349.688 1.0937 +J3-JW 357.630 1.0910 +J4-J5 203.580 1.5325 +J4-JO 223.653 1.4387 +J4-JU 345.144 1.0957 +J5-J6 287.880 1.4015 +J5-J8 212.642 1.5208 +J5-JT 346.421 1.0956 +J6-J7 442.620 0.9906 +J8-J9 208.499 1.5330 +J8-JQ 265.986 1.4159 +J8-JS 347.712 1.0935 +J9-JA 234.286 1.4571 +J9-JO 240.407 1.4112 +J9-JP 351.976 1.0921 +JA-JB 316.498 1.3748 +JA-JL 290.787 1.3820 +JB-JC 388.212 1.3326 +JB-JJ 333.730 1.3914 +JC-JD 395.156 1.3274 +JD-JE 378.462 1.3330 +JD-JN 366.735 1.0841 +JE-JF 354.953 1.3406 +JF-JG 427.970 1.3448 +JF-JJ 351.793 1.3956 +JG-JH 522.440 1.0033 +JG-JI 523.978 1.0052 +JJ-JK 321.041 1.3679 +JK-JL 461.346 1.3094 +JL-JM 439.179 1.0826 +JQ-JR 552.979 0.9689 +JX-ZT 312.048 1.0949 +JY-ZT 326.983 1.0923 +JZ-L0 550.388 0.9676 +JZ-ZS 262.322 1.4181 +L1-ZS 329.777 1.0966 +L2-L3 505.974 0.9736 +L2-ZR 273.140 1.4120 +L4-ZR 325.173 1.0984 +L5-L6 550.351 0.9669 +L5-ZQ 267.042 1.4158 +L7-ZQ 336.411 1.0941 +L8-ZP 362.705 1.0871 +L9-ZP 374.963 1.0848 +LB-LC 337.245 1.4054 +LB-ZF 339.524 1.3986 +LB-ZO 321.679 1.3860 +LC-LD 370.010 1.0844 +LC-ZC 425.643 1.3764 +LE-ZK 799.515 1.2032 +LF-ZJ 495.901 1.0103 +LG-ZI 830.016 1.2024 +LH-ZE 389.626 1.0819 +LK-LL 352.334 1.0905 +LK-LM 359.174 1.0891 +LK-LN 354.000 1.0905 +LK-ZD 255.649 1.5015 +LO-ZB 351.344 1.0909 +LQ-ZB 356.118 1.0894 +LR-Z3 345.713 1.0909 +LS-Z3 330.517 1.0925 +LT-Z2 327.260 1.0976 +LV-LW 766.065 1.2149 +LV-Z2 203.502 1.5411 +Z0-Z1 462.991 1.0137 +Z0-Z2 223.721 1.4771 +Z2-Z3 212.058 1.5336 +Z3-Z4 268.325 1.4949 +Z4-Z5 292.178 1.3907 +Z4-Z8 458.134 1.3617 +Z5-Z6 346.452 1.3649 +Z5-ZB 259.006 1.4551 +Z6-Z7 487.929 1.3028 +Z6-ZA 393.751 1.0781 +Z7-Z8 309.367 1.3763 +Z8-Z9 401.326 1.0777 +ZB-ZC 245.301 1.5177 +ZC-ZD 321.198 1.4195 +ZD-ZE 434.660 1.3708 +ZE-ZF 377.795 1.3958 +ZF-ZG 316.924 1.3759 +ZG-ZH 586.613 1.2780 +ZH-ZI 215.884 1.5065 +ZH-ZM 261.022 1.4657 +ZI-ZJ 382.221 1.3637 +ZJ-ZK 261.336 1.4122 +ZK-ZL 295.154 1.3791 +ZL-ZM 517.423 1.2987 +ZM-ZO 355.613 1.3627 +ZO-ZP 200.408 1.4716 +ZP-ZQ 213.176 1.5319 +ZQ-ZR 223.566 1.5347 +ZR-ZS 230.509 1.5253 +ZS-ZT 237.521 1.5165 +ZT-ZU 241.185 1.4154 +ZU-ZV 213.363 1.6389 +ZV-ZW 660.704 1.4729 +ZV-ZX 523.706 1.4996 +ZV-ZY 200.249 1.6304 +ZY-ZZ 210.860 1.6236 +C -Z0 490.000 1.3350 ff14SB/gaff2 peptide boundary +LV-N 490.000 1.3350 ff14SB/gaff2 peptide boundary + +ANGLE +J0-ZZ-J1 97.843 120.476 +J0-ZZ-J2 76.498 107.735 +J0-ZZ-ZY 110.892 107.295 +J1-ZZ-J2 81.140 107.697 +J1-ZZ-ZY 80.409 110.564 +J2-J3-J4 71.759 112.250 +J2-J3-JV 57.198 107.230 +J2-J3-JW 50.663 110.709 +J2-ZZ-ZY 92.764 101.377 +J3-J2-ZZ 124.269 120.042 +J3-J4-J5 115.242 115.956 +J3-J4-JO 101.280 110.267 +J3-J4-JU 55.590 108.192 +J4-J3-JV 54.296 108.248 +J4-J3-JW 60.541 108.819 +J4-J5-J6 91.960 113.915 +J4-J5-J8 92.197 101.171 +J4-J5-JT 54.627 110.104 +J4-JO-J9 181.857 110.158 +J5-J4-JO 103.440 104.204 +J5-J4-JU 58.376 108.932 +J5-J6-J7 68.787 104.462 +J5-J8-J9 111.441 101.747 +J5-J8-JQ 97.536 110.254 +J5-J8-JS 61.926 113.539 +J6-J5-J8 128.647 111.559 +J6-J5-JT 69.710 111.032 +J8-J5-JT 52.303 108.565 +J8-J9-JA 101.095 113.585 +J8-J9-JO 106.323 107.011 +J8-J9-JP 63.354 110.658 +J8-JQ-JR 68.379 105.395 +J9-J8-JQ 130.600 109.203 +J9-J8-JS 58.924 111.136 +J9-JA-JB 96.107 126.105 +J9-JA-JL 108.977 127.454 +JA-J9-JO 101.947 108.347 +JA-J9-JP 60.978 106.177 +JA-JB-JC 89.339 129.584 +JA-JB-JJ 78.448 104.681 +JA-JL-JK 61.889 113.105 +JA-JL-JM 30.329 122.177 +JB-JA-JL 107.789 106.244 +JB-JC-JD 159.620 111.608 +JB-JJ-JF 82.817 116.691 +JB-JJ-JK 76.258 111.683 +JC-JB-JJ 73.517 125.726 +JC-JD-JE 72.631 129.324 +JC-JD-JN 37.971 115.609 +JD-JE-JF 159.133 117.674 +JE-JD-JN 38.310 115.067 +JE-JF-JG 86.062 119.864 +JE-JF-JJ 74.591 118.971 +JF-JG-JH 35.674 119.182 +JF-JG-JI 36.461 119.071 +JF-JJ-JK 75.555 131.591 +JG-JF-JJ 69.911 121.164 +JH-JG-JI 22.780 120.545 +JJ-JK-JL 143.828 104.286 +JK-JL-JM 28.147 124.704 +JO-J4-JU 47.510 109.108 +JO-J9-JP 56.807 111.096 +JQ-J8-JS 44.243 110.597 +JV-J3-JW 38.920 109.520 +JX-ZT-JY 37.539 109.683 +JX-ZT-ZS 61.262 110.599 +JX-ZT-ZU 49.052 110.072 +JY-ZT-ZS 64.124 111.477 +JY-ZT-ZU 46.976 109.105 +JZ-ZS-L1 49.343 109.799 +JZ-ZS-ZR 116.363 108.189 +JZ-ZS-ZT 100.809 110.101 +L0-JZ-ZS 68.367 104.767 +L1-ZS-ZR 61.985 107.072 +L1-ZS-ZT 57.221 106.846 +L2-ZR-L4 63.636 105.425 +L2-ZR-ZQ 102.900 110.401 +L2-ZR-ZS 109.259 115.045 +L3-L2-ZR 72.392 109.158 +L4-ZR-ZQ 63.690 108.154 +L4-ZR-ZS 61.475 106.545 +L5-ZQ-L7 58.748 105.596 +L5-ZQ-ZP 118.978 110.954 +L5-ZQ-ZR 107.094 112.494 +L6-L5-ZQ 71.414 108.243 +L7-ZQ-ZP 64.250 108.684 +L7-ZQ-ZR 58.804 109.184 +L8-ZP-L9 37.291 107.907 +L8-ZP-ZO 66.445 107.154 +L8-ZP-ZQ 51.521 110.376 +L9-ZP-ZO 67.046 108.826 +L9-ZP-ZQ 51.450 110.782 +LB-LC-LD 30.702 121.063 +LB-LC-ZC 82.870 120.193 +LB-ZF-ZE 98.842 120.318 +LB-ZF-ZG 81.829 122.004 +LB-ZO-ZM 89.000 120.688 +LB-ZO-ZP 77.474 120.754 +LC-LB-ZF 108.101 118.529 +LC-LB-ZO 111.593 122.747 +LC-ZC-ZB 92.166 117.622 +LC-ZC-ZD 115.052 121.399 +LD-LC-ZC 34.018 118.705 +LE-ZK-ZJ 66.289 118.250 +LE-ZK-ZL 50.619 123.189 +LF-ZJ-ZI 34.011 117.472 +LF-ZJ-ZK 31.561 115.252 +LG-ZI-ZH 58.156 123.477 +LG-ZI-ZJ 66.680 123.945 +LH-ZE-ZD 33.701 121.561 +LH-ZE-ZF 29.941 116.716 +LK-ZD-ZC 81.826 123.164 +LK-ZD-ZE 79.124 119.117 +LL-LK-LM 33.468 107.647 +LL-LK-LN 27.493 107.701 +LL-LK-ZD 52.191 111.954 +LM-LK-LN 34.147 108.034 +LM-LK-ZD 56.456 109.944 +LN-LK-ZD 44.359 111.399 +LO-ZB-LQ 34.922 106.634 +LO-ZB-Z5 60.956 107.466 +LO-ZB-ZC 57.582 110.295 +LQ-ZB-Z5 65.965 109.495 +LQ-ZB-ZC 44.868 109.116 +LR-Z3-LS 41.305 106.348 +LR-Z3-Z2 43.597 109.229 +LR-Z3-Z4 45.934 109.297 +LS-Z3-Z2 43.420 108.920 +LS-Z3-Z4 48.418 113.528 +LT-Z2-LV 75.605 106.032 +LT-Z2-Z0 58.087 105.587 +LT-Z2-Z3 36.672 109.584 +LV-Z2-Z0 96.674 110.319 +LV-Z2-Z3 124.226 111.950 +LW-LV-Z2 60.376 122.641 +Z0-Z2-Z3 140.456 112.940 +Z1-Z0-Z2 32.691 120.972 +Z2-Z3-Z4 106.439 109.415 +Z3-Z4-Z5 71.690 124.779 +Z3-Z4-Z8 72.756 129.036 +Z4-Z5-Z6 72.252 106.226 +Z4-Z5-ZB 70.813 128.066 +Z4-Z8-Z7 59.669 111.403 +Z4-Z8-Z9 32.838 126.420 +Z5-Z4-Z8 76.054 104.879 +Z5-Z6-Z7 57.009 112.774 +Z5-Z6-ZA 30.233 121.723 +Z5-ZB-ZC 82.618 113.595 +Z6-Z5-ZB 68.187 125.684 +Z6-Z7-Z8 118.276 104.712 +Z7-Z6-ZA 27.981 125.501 +Z7-Z8-Z9 33.352 122.114 +ZB-ZC-ZD 96.359 120.971 +ZC-ZD-ZE 112.302 117.716 +ZD-ZE-ZF 75.631 121.723 +ZE-ZF-ZG 84.629 117.677 +ZF-LB-ZO 102.859 118.723 +ZF-ZG-ZH 133.536 117.728 +ZG-ZH-ZI 68.382 117.595 +ZG-ZH-ZM 76.844 124.871 +ZH-ZI-ZJ 96.519 112.578 +ZH-ZM-ZL 78.662 123.983 +ZH-ZM-ZO 126.820 115.780 +ZI-ZH-ZM 81.588 117.533 +ZI-ZJ-ZK 83.060 127.238 +ZJ-ZK-ZL 88.905 118.561 +ZK-ZL-ZM 161.629 120.088 +ZL-ZM-ZO 77.088 120.230 +ZM-ZO-ZP 82.737 118.549 +ZO-ZP-ZQ 92.366 111.652 +ZP-ZQ-ZR 117.152 109.775 +ZQ-ZR-ZS 119.211 110.841 +ZR-ZS-ZT 118.103 114.730 +ZS-ZT-ZU 82.933 105.830 +ZT-ZU-ZV 118.941 117.776 +ZU-ZV-ZW 84.171 106.527 +ZU-ZV-ZX 92.489 108.362 +ZU-ZV-ZY 68.732 100.307 +ZV-ZY-ZZ 90.328 129.361 +ZW-ZV-ZX 88.632 122.167 +ZW-ZV-ZY 100.486 112.483 +ZX-ZV-ZY 81.323 104.817 +O -C -Z0 80.000 122.900 ff14SB/gaff2 peptide boundary +CX-C -Z0 70.000 116.600 ff14SB/gaff2 peptide boundary +C -Z0-Z2 50.000 121.900 ff14SB/gaff2 peptide boundary +C -Z0-Z1 50.000 120.000 ff14SB/gaff2 peptide boundary +LW-LV-N 80.000 122.900 ff14SB/gaff2 peptide boundary +Z2-LV-N 70.000 116.600 ff14SB/gaff2 peptide boundary +LV-N -H 50.000 120.000 ff14SB/gaff2 peptide boundary +LV-N -CX 50.000 121.900 ff14SB/gaff2 peptide boundary + +DIHE +J0-ZZ-J2-J3 1 0.8000 0.000 -2.000 +J0-ZZ-J2-J3 1 0.5500 0.000 3.000 +J0-ZZ-ZY-ZV 1 0.8000 0.000 2.000 +J1-ZZ-J2-J3 1 0.8000 0.000 -2.000 +J1-ZZ-J2-J3 1 0.5500 0.000 3.000 +J1-ZZ-ZY-ZV 1 0.8000 0.000 2.000 +J2-J3-J4-J5 1 0.1556 0.000 3.000 +J2-J3-J4-JO 1 0.1440 0.000 -3.000 +J2-J3-J4-JO 1 1.1750 0.000 2.000 +J2-J3-J4-JU 1 0.0000 0.000 -3.000 +J2-J3-J4-JU 1 0.2500 0.000 1.000 +J2-ZZ-ZY-ZV 1 0.8000 0.000 2.000 +J3-J2-ZZ-ZY 1 0.2500 0.000 -3.000 +J3-J2-ZZ-ZY 1 1.2000 0.000 2.000 +J3-J4-J5-J6 1 0.1556 0.000 3.000 +J3-J4-J5-J8 1 0.1800 0.000 -3.000 +J3-J4-J5-J8 1 0.2500 180.000 -2.000 +J3-J4-J5-J8 1 0.2000 180.000 1.000 +J3-J4-J5-JT 1 0.1556 0.000 3.000 +J3-J4-JO-J9 1 0.3830 0.000 -3.000 +J3-J4-JO-J9 1 0.1000 180.000 2.000 +J4-J3-J2-ZZ 1 0.3833 0.000 -3.000 +J4-J3-J2-ZZ 1 3.9500 180.000 1.000 +J4-J5-J6-J7 1 0.1600 0.000 -3.000 +J4-J5-J6-J7 1 0.2500 0.000 1.000 +J4-J5-J8-J9 1 0.1800 0.000 -3.000 +J4-J5-J8-J9 1 0.2500 180.000 -2.000 +J4-J5-J8-J9 1 0.2000 180.000 1.000 +J4-J5-J8-JQ 1 0.1556 0.000 3.000 +J4-J5-J8-JS 1 0.1556 0.000 3.000 +J4-JO-J9-J8 1 0.3830 0.000 -3.000 +J4-JO-J9-J8 1 0.1000 180.000 2.000 +J4-JO-J9-JA 1 0.3830 0.000 -3.000 +J4-JO-J9-JA 1 0.6500 0.000 2.000 +J4-JO-J9-JP 1 0.3833 0.000 3.000 +J5-J4-J3-JV 1 0.1556 0.000 3.000 +J5-J4-J3-JW 1 0.1556 0.000 3.000 +J5-J4-JO-J9 1 0.3830 0.000 -3.000 +J5-J4-JO-J9 1 0.1000 180.000 2.000 +J5-J8-J9-JA 1 0.1556 0.000 3.000 +J5-J8-J9-JO 1 0.1556 0.000 3.000 +J5-J8-J9-JP 1 0.1556 0.000 3.000 +J5-J8-JQ-JR 1 0.1600 0.000 -3.000 +J5-J8-JQ-JR 1 0.2500 0.000 1.000 +J6-J5-J4-JO 1 0.1440 0.000 -3.000 +J6-J5-J4-JO 1 1.1750 0.000 2.000 +J6-J5-J4-JU 1 0.0000 0.000 -3.000 +J6-J5-J4-JU 1 0.2500 0.000 1.000 +J6-J5-J8-J9 1 0.1556 0.000 3.000 +J6-J5-J8-JQ 1 0.1440 0.000 -3.000 +J6-J5-J8-JQ 1 1.1750 0.000 2.000 +J6-J5-J8-JS 1 0.0000 0.000 -3.000 +J6-J5-J8-JS 1 0.2500 0.000 1.000 +J7-J6-J5-J8 1 0.1600 0.000 -3.000 +J7-J6-J5-J8 1 0.2500 0.000 1.000 +J7-J6-J5-JT 1 0.1667 0.000 3.000 +J8-J5-J4-JO 1 0.1556 0.000 3.000 +J8-J5-J4-JU 1 0.1556 0.000 3.000 +J8-J9-JA-JB 1 0.0000 0.000 2.000 +J8-J9-JA-JL 1 0.0000 0.000 2.000 +J9-J8-J5-JT 1 0.1556 0.000 3.000 +J9-J8-JQ-JR 1 0.1600 0.000 -3.000 +J9-J8-JQ-JR 1 0.2500 0.000 1.000 +J9-JA-JB-JC 1 0.3000 180.000 2.000 +J9-JA-JB-JJ 1 0.3000 180.000 2.000 +J9-JA-JL-JK 1 1.7000 180.000 2.000 +J9-JA-JL-JM 1 1.7000 180.000 2.000 +J9-JO-J4-JU 1 0.3833 0.000 3.000 +JA-J9-J8-JQ 1 0.1556 0.000 3.000 +JA-J9-J8-JS 1 0.1556 0.000 3.000 +JA-JB-JC-JD 1 4.8000 180.000 2.000 +JA-JB-JJ-JF 1 3.6250 180.000 2.000 +JA-JB-JJ-JK 1 3.6250 180.000 2.000 +JA-JL-JK-JJ 1 4.7500 180.000 2.000 +JB-JA-J9-JO 1 0.0000 0.000 2.000 +JB-JA-J9-JP 1 0.0000 0.000 2.000 +JB-JA-JL-JK 1 1.7000 180.000 2.000 +JB-JA-JL-JM 1 1.7000 180.000 2.000 +JB-JC-JD-JE 1 4.8000 180.000 2.000 +JB-JC-JD-JN 1 4.8000 180.000 2.000 +JB-JJ-JF-JE 1 3.6250 180.000 2.000 +JB-JJ-JF-JG 1 3.6250 180.000 2.000 +JB-JJ-JK-JL 1 4.8000 180.000 2.000 +JC-JB-JA-JL 1 0.3000 180.000 2.000 +JC-JB-JJ-JF 1 3.6250 180.000 2.000 +JC-JB-JJ-JK 1 3.6250 180.000 2.000 +JC-JD-JE-JF 1 4.8000 180.000 2.000 +JD-JC-JB-JJ 1 4.8000 180.000 2.000 +JD-JE-JF-JG 1 4.8000 180.000 2.000 +JD-JE-JF-JJ 1 4.8000 180.000 2.000 +JE-JF-JG-JH 1 1.0500 180.000 2.000 +JE-JF-JG-JI 1 1.0500 180.000 2.000 +JE-JF-JJ-JK 1 3.6250 180.000 2.000 +JF-JE-JD-JN 1 4.8000 180.000 2.000 +JF-JJ-JK-JL 1 4.8000 180.000 2.000 +JG-JF-JJ-JK 1 3.6250 180.000 2.000 +JH-JG-JF-JJ 1 1.0500 180.000 2.000 +JI-JG-JF-JJ 1 1.0500 180.000 2.000 +JJ-JB-JA-JL 1 0.3000 180.000 2.000 +JJ-JK-JL-JM 1 4.7500 180.000 2.000 +JL-JA-J9-JO 1 0.0000 0.000 2.000 +JL-JA-J9-JP 1 0.0000 0.000 2.000 +JO-J4-J3-JV 1 0.0000 0.000 -3.000 +JO-J4-J3-JV 1 0.2500 0.000 1.000 +JO-J4-J3-JW 1 0.0000 0.000 -3.000 +JO-J4-J3-JW 1 0.2500 0.000 1.000 +JO-J4-J5-JT 1 0.0000 0.000 -3.000 +JO-J4-J5-JT 1 0.2500 0.000 1.000 +JO-J9-J8-JQ 1 0.1440 0.000 -3.000 +JO-J9-J8-JQ 1 1.1750 0.000 2.000 +JO-J9-J8-JS 1 0.0000 0.000 -3.000 +JO-J9-J8-JS 1 0.2500 0.000 1.000 +JP-J9-J8-JQ 1 0.1556 0.000 3.000 +JP-J9-J8-JS 1 0.1556 0.000 3.000 +JQ-J8-J5-JT 1 0.0000 0.000 -3.000 +JQ-J8-J5-JT 1 0.2500 0.000 1.000 +JR-JQ-J8-JS 1 0.1667 0.000 3.000 +JS-J8-J5-JT 1 0.1556 0.000 3.000 +JT-J5-J4-JU 1 0.1556 0.000 3.000 +JU-J4-J3-JV 1 0.1556 0.000 3.000 +JU-J4-J3-JW 1 0.1556 0.000 3.000 +JV-J3-J2-ZZ 1 0.3833 0.000 3.000 +JW-J3-J2-ZZ 1 0.3833 0.000 3.000 +JX-ZT-ZS-JZ 1 0.0000 0.000 -3.000 +JX-ZT-ZS-JZ 1 0.2500 0.000 1.000 +JX-ZT-ZS-L1 1 0.1556 0.000 3.000 +JX-ZT-ZS-ZR 1 0.1556 0.000 3.000 +JX-ZT-ZU-ZV 1 0.3833 0.000 3.000 +JY-ZT-ZS-JZ 1 0.0000 0.000 -3.000 +JY-ZT-ZS-JZ 1 0.2500 0.000 1.000 +JY-ZT-ZS-L1 1 0.1556 0.000 3.000 +JY-ZT-ZS-ZR 1 0.1556 0.000 3.000 +JY-ZT-ZU-ZV 1 0.3833 0.000 3.000 +JZ-ZS-ZR-L2 1 0.1440 0.000 -3.000 +JZ-ZS-ZR-L2 1 1.1750 0.000 2.000 +JZ-ZS-ZR-L4 1 0.0000 0.000 -3.000 +JZ-ZS-ZR-L4 1 0.2500 0.000 1.000 +JZ-ZS-ZR-ZQ 1 0.1556 0.000 3.000 +JZ-ZS-ZT-ZU 1 0.1440 0.000 -3.000 +JZ-ZS-ZT-ZU 1 1.1750 0.000 2.000 +L0-JZ-ZS-L1 1 0.1667 0.000 3.000 +L0-JZ-ZS-ZR 1 0.1600 0.000 -3.000 +L0-JZ-ZS-ZR 1 0.2500 0.000 1.000 +L0-JZ-ZS-ZT 1 0.1600 0.000 -3.000 +L0-JZ-ZS-ZT 1 0.2500 0.000 1.000 +L1-ZS-ZR-L2 1 0.0000 0.000 -3.000 +L1-ZS-ZR-L2 1 0.2500 0.000 1.000 +L1-ZS-ZR-L4 1 0.1556 0.000 3.000 +L1-ZS-ZR-ZQ 1 0.1556 0.000 3.000 +L1-ZS-ZT-ZU 1 0.0000 0.000 -3.000 +L1-ZS-ZT-ZU 1 0.2500 0.000 1.000 +L2-ZR-ZQ-L5 1 0.1440 0.000 -3.000 +L2-ZR-ZQ-L5 1 1.1750 0.000 2.000 +L2-ZR-ZQ-L7 1 0.0000 0.000 -3.000 +L2-ZR-ZQ-L7 1 0.2500 0.000 1.000 +L2-ZR-ZQ-ZP 1 0.1556 0.000 3.000 +L2-ZR-ZS-ZT 1 0.1556 0.000 3.000 +L3-L2-ZR-L4 1 0.1667 0.000 3.000 +L3-L2-ZR-ZQ 1 0.1600 0.000 -3.000 +L3-L2-ZR-ZQ 1 0.2500 0.000 1.000 +L3-L2-ZR-ZS 1 0.1600 0.000 -3.000 +L3-L2-ZR-ZS 1 0.2500 0.000 1.000 +L4-ZR-ZQ-L5 1 0.0000 0.000 -3.000 +L4-ZR-ZQ-L5 1 0.2500 0.000 1.000 +L4-ZR-ZQ-L7 1 0.1556 0.000 3.000 +L4-ZR-ZQ-ZP 1 0.1556 0.000 3.000 +L4-ZR-ZS-ZT 1 0.1556 0.000 3.000 +L5-ZQ-ZP-L8 1 0.0000 0.000 -3.000 +L5-ZQ-ZP-L8 1 0.2500 0.000 1.000 +L5-ZQ-ZP-L9 1 0.0000 0.000 -3.000 +L5-ZQ-ZP-L9 1 0.2500 0.000 1.000 +L5-ZQ-ZP-ZO 1 0.1556 0.000 3.000 +L5-ZQ-ZR-ZS 1 0.1556 0.000 3.000 +L6-L5-ZQ-L7 1 0.1667 0.000 3.000 +L6-L5-ZQ-ZP 1 0.1600 0.000 -3.000 +L6-L5-ZQ-ZP 1 0.2500 0.000 1.000 +L6-L5-ZQ-ZR 1 0.1600 0.000 -3.000 +L6-L5-ZQ-ZR 1 0.2500 0.000 1.000 +L7-ZQ-ZP-L8 1 0.1556 0.000 3.000 +L7-ZQ-ZP-L9 1 0.1556 0.000 3.000 +L7-ZQ-ZP-ZO 1 0.1556 0.000 3.000 +L7-ZQ-ZR-ZS 1 0.1556 0.000 3.000 +L8-ZP-ZO-LB 1 0.0000 0.000 2.000 +L8-ZP-ZO-ZM 1 0.0000 0.000 2.000 +L8-ZP-ZQ-ZR 1 0.1556 0.000 3.000 +L9-ZP-ZO-LB 1 0.0000 0.000 2.000 +L9-ZP-ZO-ZM 1 0.0000 0.000 2.000 +L9-ZP-ZQ-ZR 1 0.1556 0.000 3.000 +LB-LC-ZC-ZB 1 3.6250 180.000 2.000 +LB-LC-ZC-ZD 1 3.6250 180.000 2.000 +LB-ZF-ZE-LH 1 3.6250 180.000 2.000 +LB-ZF-ZE-ZD 1 3.6250 180.000 2.000 +LB-ZF-ZG-ZH 1 4.8000 180.000 2.000 +LB-ZO-ZM-ZH 1 1.7000 180.000 2.000 +LB-ZO-ZM-ZL 1 1.7000 180.000 2.000 +LB-ZO-ZP-ZQ 1 0.0000 0.000 2.000 +LC-LB-ZF-ZE 1 3.6250 180.000 2.000 +LC-LB-ZF-ZG 1 3.6250 180.000 2.000 +LC-LB-ZO-ZM 1 0.3000 180.000 2.000 +LC-LB-ZO-ZP 1 0.3000 180.000 2.000 +LC-ZC-ZB-LO 1 0.0000 0.000 2.000 +LC-ZC-ZB-LQ 1 0.0000 0.000 2.000 +LC-ZC-ZB-Z5 1 0.0000 0.000 2.000 +LC-ZC-ZD-LK 1 3.6250 180.000 2.000 +LC-ZC-ZD-ZE 1 3.6250 180.000 2.000 +LD-LC-LB-ZF 1 3.6250 180.000 2.000 +LD-LC-LB-ZO 1 3.6250 180.000 2.000 +LD-LC-ZC-ZB 1 3.6250 180.000 2.000 +LD-LC-ZC-ZD 1 3.6250 180.000 2.000 +LE-ZK-ZJ-LF 1 2.5000 180.000 -2.000 +LE-ZK-ZJ-LF 1 2.0000 0.000 1.000 +LE-ZK-ZJ-ZI 1 2.5000 180.000 2.000 +LE-ZK-ZL-ZM 1 4.0000 180.000 2.000 +LF-ZJ-ZI-LG 1 2.5000 180.000 -2.000 +LF-ZJ-ZI-LG 1 2.0000 0.000 1.000 +LF-ZJ-ZI-ZH 1 2.5000 180.000 2.000 +LF-ZJ-ZK-ZL 1 2.5000 180.000 2.000 +LG-ZI-ZH-ZG 1 2.8750 180.000 2.000 +LG-ZI-ZH-ZM 1 2.8750 180.000 2.000 +LG-ZI-ZJ-ZK 1 2.5000 180.000 2.000 +LH-ZE-ZD-LK 1 3.6250 180.000 2.000 +LH-ZE-ZD-ZC 1 3.6250 180.000 2.000 +LH-ZE-ZF-ZG 1 3.6250 180.000 2.000 +LK-ZD-ZC-ZB 1 3.6250 180.000 2.000 +LK-ZD-ZE-ZF 1 3.6250 180.000 2.000 +LL-LK-ZD-ZC 1 0.0000 0.000 2.000 +LL-LK-ZD-ZE 1 0.0000 0.000 2.000 +LM-LK-ZD-ZC 1 0.0000 0.000 2.000 +LM-LK-ZD-ZE 1 0.0000 0.000 2.000 +LN-LK-ZD-ZC 1 0.0000 0.000 2.000 +LN-LK-ZD-ZE 1 0.0000 0.000 2.000 +LO-ZB-Z5-Z4 1 0.0000 0.000 2.000 +LO-ZB-Z5-Z6 1 0.0000 0.000 2.000 +LO-ZB-ZC-ZD 1 0.0000 0.000 2.000 +LQ-ZB-Z5-Z4 1 0.0000 0.000 2.000 +LQ-ZB-Z5-Z6 1 0.0000 0.000 2.000 +LQ-ZB-ZC-ZD 1 0.0000 0.000 2.000 +LR-Z3-Z2-LT 1 0.1556 0.000 3.000 +LR-Z3-Z2-LV 1 0.1556 0.000 3.000 +LR-Z3-Z2-Z0 1 0.1556 0.000 3.000 +LR-Z3-Z4-Z5 1 0.0000 0.000 3.000 +LR-Z3-Z4-Z8 1 0.0000 0.000 3.000 +LS-Z3-Z2-LT 1 0.1556 0.000 3.000 +LS-Z3-Z2-LV 1 0.1556 0.000 3.000 +LS-Z3-Z2-Z0 1 0.1556 0.000 3.000 +LS-Z3-Z4-Z5 1 0.0000 0.000 3.000 +LS-Z3-Z4-Z8 1 0.0000 0.000 3.000 +LT-Z2-LV-LW 1 0.8000 0.000 -1.000 +LT-Z2-LV-LW 1 0.0000 0.000 -2.000 +LT-Z2-LV-LW 1 0.0800 180.000 3.000 +LT-Z2-Z0-Z1 1 0.0000 0.000 2.000 +LT-Z2-Z3-Z4 1 0.1556 0.000 3.000 +LV-Z2-Z0-Z1 1 0.0000 0.000 2.000 +LV-Z2-Z3-Z4 1 0.1556 0.000 3.000 +LW-LV-Z2-Z0 1 0.0000 180.000 2.000 +LW-LV-Z2-Z3 1 0.0000 180.000 2.000 +Z0-Z2-Z3-Z4 1 0.1556 0.000 3.000 +Z1-Z0-Z2-Z3 1 0.0000 0.000 2.000 +Z2-Z3-Z4-Z5 1 0.0000 0.000 3.000 +Z2-Z3-Z4-Z8 1 0.0000 0.000 3.000 +Z3-Z4-Z5-Z6 1 1.7000 180.000 2.000 +Z3-Z4-Z5-ZB 1 1.7000 180.000 2.000 +Z3-Z4-Z8-Z7 1 4.0000 180.000 2.000 +Z3-Z4-Z8-Z9 1 4.0000 180.000 2.000 +Z4-Z5-Z6-Z7 1 1.7000 180.000 2.000 +Z4-Z5-Z6-ZA 1 1.7000 180.000 2.000 +Z4-Z5-ZB-ZC 1 0.0000 0.000 2.000 +Z4-Z8-Z7-Z6 1 4.7500 180.000 2.000 +Z5-Z4-Z8-Z7 1 4.0000 180.000 2.000 +Z5-Z4-Z8-Z9 1 4.0000 180.000 2.000 +Z5-Z6-Z7-Z8 1 4.7500 180.000 2.000 +Z5-ZB-ZC-ZD 1 0.0000 0.000 2.000 +Z6-Z5-Z4-Z8 1 1.7000 180.000 2.000 +Z6-Z5-ZB-ZC 1 0.0000 0.000 2.000 +Z6-Z7-Z8-Z9 1 4.7500 180.000 2.000 +Z7-Z6-Z5-ZB 1 1.7000 180.000 2.000 +Z8-Z4-Z5-ZB 1 1.7000 180.000 2.000 +Z8-Z7-Z6-ZA 1 4.7500 180.000 2.000 +ZA-Z6-Z5-ZB 1 1.7000 180.000 2.000 +ZB-ZC-ZD-ZE 1 3.6250 180.000 2.000 +ZC-LC-LB-ZF 1 3.6250 180.000 2.000 +ZC-LC-LB-ZO 1 3.6250 180.000 2.000 +ZC-ZD-ZE-ZF 1 3.6250 180.000 2.000 +ZD-ZE-ZF-ZG 1 3.6250 180.000 2.000 +ZE-ZF-LB-ZO 1 3.6250 180.000 2.000 +ZE-ZF-ZG-ZH 1 4.8000 180.000 2.000 +ZF-LB-ZO-ZM 1 0.3000 180.000 2.000 +ZF-LB-ZO-ZP 1 0.3000 180.000 2.000 +ZF-ZG-ZH-ZI 1 4.7500 180.000 2.000 +ZF-ZG-ZH-ZM 1 4.7500 180.000 2.000 +ZG-ZF-LB-ZO 1 3.6250 180.000 2.000 +ZG-ZH-ZI-ZJ 1 2.8750 180.000 2.000 +ZG-ZH-ZM-ZL 1 4.0000 180.000 2.000 +ZG-ZH-ZM-ZO 1 4.0000 180.000 2.000 +ZH-ZI-ZJ-ZK 1 2.5000 180.000 2.000 +ZH-ZM-ZL-ZK 1 4.7500 180.000 2.000 +ZH-ZM-ZO-ZP 1 1.7000 180.000 2.000 +ZI-ZH-ZM-ZL 1 4.0000 180.000 2.000 +ZI-ZH-ZM-ZO 1 4.0000 180.000 2.000 +ZI-ZJ-ZK-ZL 1 2.5000 180.000 2.000 +ZJ-ZI-ZH-ZM 1 2.8750 180.000 2.000 +ZJ-ZK-ZL-ZM 1 4.0000 180.000 2.000 +ZK-ZL-ZM-ZO 1 4.7500 180.000 2.000 +ZL-ZM-ZO-ZP 1 1.7000 180.000 2.000 +ZM-ZO-ZP-ZQ 1 0.0000 0.000 2.000 +ZO-ZP-ZQ-ZR 1 0.1556 0.000 3.000 +ZP-ZQ-ZR-ZS 1 0.1800 0.000 -3.000 +ZP-ZQ-ZR-ZS 1 0.2500 180.000 -2.000 +ZP-ZQ-ZR-ZS 1 0.2000 180.000 1.000 +ZQ-ZR-ZS-ZT 1 0.1800 0.000 -3.000 +ZQ-ZR-ZS-ZT 1 0.2500 180.000 -2.000 +ZQ-ZR-ZS-ZT 1 0.2000 180.000 1.000 +ZR-ZS-ZT-ZU 1 0.1556 0.000 3.000 +ZS-ZT-ZU-ZV 1 0.3833 0.000 -3.000 +ZS-ZT-ZU-ZV 1 3.9500 180.000 1.000 +ZT-ZU-ZV-ZW 1 0.8000 0.000 -2.000 +ZT-ZU-ZV-ZW 1 0.5500 0.000 3.000 +ZT-ZU-ZV-ZX 1 0.8000 0.000 -2.000 +ZT-ZU-ZV-ZX 1 0.5500 0.000 3.000 +ZT-ZU-ZV-ZY 1 0.2500 0.000 -3.000 +ZT-ZU-ZV-ZY 1 1.2000 0.000 2.000 +ZU-ZV-ZY-ZZ 1 0.8000 0.000 2.000 +ZW-ZV-ZY-ZZ 1 0.8000 0.000 2.000 +ZX-ZV-ZY-ZZ 1 0.8000 0.000 2.000 +O -C -Z0-Z2 4 10.0000 180.000 2.000 ff14SB/gaff2 peptide boundary +CX-C -Z0-Z2 4 10.0000 180.000 2.000 ff14SB/gaff2 peptide boundary +O -C -Z0-Z1 1 2.5000 180.000 -2.000 ff14SB/gaff2 peptide boundary +O -C -Z0-Z1 1 2.0000 0.000 1.000 ff14SB/gaff2 peptide boundary +CX-C -Z0-Z1 4 10.0000 180.000 2.000 ff14SB/gaff2 peptide boundary +C -Z0-Z2-LV 6 0.0000 0.000 2.000 ff14SB/gaff2 peptide boundary +C -Z0-Z2-Z3 6 0.0000 0.000 2.000 ff14SB/gaff2 peptide boundary +C -Z0-Z2-LT 6 0.0000 0.000 2.000 ff14SB/gaff2 peptide boundary +LW-LV-N -H 1 2.5000 180.000 -2.000 ff14SB/gaff2 peptide boundary +LW-LV-N -H 1 2.0000 0.000 1.000 ff14SB/gaff2 peptide boundary +Z2-LV-N -H 4 10.0000 180.000 2.000 ff14SB/gaff2 peptide boundary +LW-LV-N -CX 4 10.0000 180.000 2.000 ff14SB/gaff2 peptide boundary +Z2-LV-N -CX 4 10.0000 180.000 2.000 ff14SB/gaff2 peptide boundary +Z0-Z2-LV-N 1 0.0000 0.000 -4.000 ff14SB/gaff2 peptide boundary +Z0-Z2-LV-N 1 0.5500 180.000 -3.000 ff14SB/gaff2 peptide boundary +Z0-Z2-LV-N 1 1.5800 180.000 -2.000 ff14SB/gaff2 peptide boundary +Z0-Z2-LV-N 1 0.4500 180.000 1.000 ff14SB/gaff2 peptide boundary +Z3-Z2-LV-N 1 0.0000 0.000 -4.000 ff14SB/gaff2 peptide boundary +Z3-Z2-LV-N 1 0.4000 0.000 -3.000 ff14SB/gaff2 peptide boundary +Z3-Z2-LV-N 1 0.2000 0.000 -2.000 ff14SB/gaff2 peptide boundary +Z3-Z2-LV-N 1 0.2000 0.000 1.000 ff14SB/gaff2 peptide boundary +LT-Z2-LV-N 1 0.0000 0.000 -4.000 ff14SB/gaff2 peptide boundary +LT-Z2-LV-N 1 0.4000 0.000 -3.000 ff14SB/gaff2 peptide boundary +LT-Z2-LV-N 1 0.2000 0.000 -2.000 ff14SB/gaff2 peptide boundary +LT-Z2-LV-N 1 0.2000 0.000 1.000 ff14SB/gaff2 peptide boundary + +IMPROPER +J9-JB-JA-JL 1.1000 180.000 2.000 +JC-JA-JB-JJ 1.1000 180.000 2.000 +JE-JC-JD-JN 10.5000 180.000 2.000 +JE-JG-JF-JJ 1.1000 180.000 2.000 +JF-JH-JG-JI 1.1000 180.000 2.000 +JK-JA-JL-JM 1.1000 180.000 2.000 +JK-JB-JJ-JF 1.1000 180.000 2.000 +Z4-Z6-Z5-ZB 1.1000 180.000 2.000 +Z5-Z3-Z4-Z8 1.1000 180.000 2.000 +Z5-Z7-Z6-ZA 1.1000 180.000 2.000 +Z7-Z4-Z8-Z9 1.1000 180.000 2.000 +ZC-LB-LC-LD 1.1000 180.000 2.000 +ZD-ZB-ZC-LC 1.1000 180.000 2.000 +ZE-LK-ZD-ZC 1.1000 180.000 2.000 +ZF-ZD-ZE-LH 1.1000 180.000 2.000 +ZG-ZE-ZF-LB 1.1000 180.000 2.000 +ZG-ZI-ZH-ZM 1.1000 180.000 2.000 +ZJ-LG-ZI-ZH 10.5000 180.000 2.000 +ZK-ZI-ZJ-LF 1.1000 180.000 2.000 +ZL-ZJ-ZK-LE 10.5000 180.000 2.000 +ZL-ZO-ZM-ZH 1.1000 180.000 2.000 +ZO-ZF-LB-LC 1.1000 180.000 2.000 +ZP-LB-ZO-ZM 1.1000 180.000 2.000 + +NONBON +J0 1.661200 0.210000 +J1 1.661200 0.210000 +J2 1.683700 0.170000 +J3 1.908000 0.109400 +J4 1.908000 0.109400 +J5 1.908000 0.109400 +J6 1.721000 0.210400 +J7 0.000000 0.000000 +J8 1.908000 0.109400 +J9 1.908000 0.109400 +JA 1.824000 0.170000 +JB 1.908000 0.086000 +JC 1.824000 0.170000 +JD 1.908000 0.086000 +JE 1.824000 0.170000 +JF 1.908000 0.086000 +JG 1.824000 0.170000 +JH 0.600000 0.015700 +JI 0.600000 0.015700 +JJ 1.908000 0.086000 +JK 1.824000 0.170000 +JL 1.908000 0.086000 +JM 1.359000 0.015000 +JN 1.359000 0.015000 +JO 1.683700 0.170000 +JP 1.287000 0.015700 +JQ 1.721000 0.210400 +JR 0.000000 0.000000 +JS 1.387000 0.015700 +JT 1.387000 0.015700 +JU 1.387000 0.015700 +JV 1.387000 0.015700 +JW 1.387000 0.015700 +JX 1.387000 0.015700 +JY 1.387000 0.015700 +JZ 1.721000 0.210400 +L0 0.000000 0.000000 +L1 1.387000 0.015700 +L2 1.721000 0.210400 +L3 0.000000 0.000000 +L4 1.387000 0.015700 +L5 1.721000 0.210400 +L6 0.000000 0.000000 +L7 1.387000 0.015700 +L8 1.387000 0.015700 +L9 1.387000 0.015700 +LB 1.908000 0.086000 +LC 1.908000 0.086000 +LD 1.459000 0.015000 +LE 1.661200 0.210000 +LF 0.600000 0.015700 +LG 1.661200 0.210000 +LH 1.459000 0.015000 +LK 1.908000 0.109400 +LL 1.487000 0.015700 +LM 1.487000 0.015700 +LN 1.487000 0.015700 +LO 1.387000 0.015700 +LQ 1.387000 0.015700 +LR 1.487000 0.015700 +LS 1.487000 0.015700 +LT 1.387000 0.015700 +LV 1.908000 0.086000 +LW 1.661200 0.210000 +Z0 1.824000 0.170000 +Z1 0.600000 0.015700 +Z2 1.908000 0.109400 +Z3 1.908000 0.109400 +Z4 1.908000 0.086000 +Z5 1.824000 0.170000 +Z6 1.908000 0.086000 +Z7 1.824000 0.170000 +Z8 1.908000 0.086000 +Z9 1.409000 0.015000 +ZA 1.359000 0.015000 +ZB 1.908000 0.109400 +ZC 1.908000 0.086000 +ZD 1.908000 0.086000 +ZE 1.908000 0.086000 +ZF 1.908000 0.086000 +ZG 1.824000 0.170000 +ZH 1.908000 0.086000 +ZI 1.908000 0.086000 +ZJ 1.824000 0.170000 +ZK 1.908000 0.086000 +ZL 1.824000 0.170000 +ZM 1.908000 0.086000 +ZO 1.824000 0.170000 +ZP 1.908000 0.109400 +ZQ 1.908000 0.109400 +ZR 1.908000 0.109400 +ZS 1.908000 0.109400 +ZT 1.908000 0.109400 +ZU 1.683700 0.170000 +ZV 2.100000 0.200000 +ZW 1.661200 0.210000 +ZX 1.661200 0.210000 +ZY 1.683700 0.170000 +ZZ 2.100000 0.200000 + diff --git a/examples/parmfit/MaDA_work/HF1_maple.prepin b/examples/parmfit/MaDA_work/HF1_maple.prepin new file mode 100644 index 00000000..1f9b1447 --- /dev/null +++ b/examples/parmfit/MaDA_work/HF1_maple.prepin @@ -0,0 +1,149 @@ + 0 0 2 + +This is a remark line +HF1.res +HF1 INT 0 +CORRECT OMIT DU BEG + 0.0000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.523 111.21 .0 .00000 + 4 N Z0 M 3 2 1 1.540 111.208 -180.000 -0.288719 + 5 H Z1 E 4 3 2 1.014 44.744 147.825 -0.029863 + 6 CA Z2 M 4 3 2 1.477 164.592 172.386 0.161895 + 7 C3 Z3 3 6 4 3 1.534 112.955 -45.559 -0.201679 + 8 C4 Z4 S 7 6 4 1.494 109.411 -122.650 0.167396 + 9 N2 Z5 B 8 7 6 1.391 124.784 -68.625 -0.103666 + 10 C6 Z6 B 9 8 7 1.365 106.214 167.253 0.347252 + 11 N3 Z7 S 10 9 8 1.302 112.784 0.673 -0.562947 + 12 C5 Z8 S 11 10 9 1.377 104.741 -0.328 0.159902 + 13 H5 Z9 E 12 11 10 1.077 122.115 -177.439 0.178150 + 14 H6 ZA E 10 9 8 1.078 121.712 -178.800 0.137577 + 15 C30 ZB 3 9 8 7 1.455 128.039 -14.505 -0.069492 + 16 C28 ZC S 15 9 8 1.518 113.590 -76.821 0.085196 + 17 C26 ZD B 16 15 9 1.420 120.964 -70.994 0.028455 + 18 C24 ZE B 17 16 15 1.371 117.717 177.785 -0.199497 + 19 C23 ZF S 18 17 16 1.396 121.720 0.616 0.268641 + 20 N9 ZG S 19 18 17 1.376 117.681 -177.925 -0.484173 + 21 C20 ZH S 20 19 18 1.279 117.741 179.670 0.434607 + 22 C17 ZI B 21 20 19 1.506 117.591 -178.713 0.444288 + 23 N7 ZJ B 22 21 20 1.364 112.578 -179.077 -0.428480 + 24 C13 ZK B 23 22 21 1.413 127.200 -1.613 0.675551 + 25 N5 ZL S 24 23 22 1.379 118.567 1.308 -0.486029 + 26 C33 ZM S 25 24 23 1.299 120.085 0.028 0.142990 + 27 N13 ZO B 26 25 24 1.363 120.223 178.293 0.078015 + 28 C11 ZP 3 27 26 25 1.472 118.529 -2.580 -0.028604 + 29 C10 ZQ 3 28 27 26 1.531 111.665 91.739 0.116132 + 30 C9 ZR 3 29 28 27 1.535 109.814 -171.214 -0.011727 + 31 C8 ZS 3 30 29 28 1.525 110.880 179.888 0.416043 + 32 C7 ZT 3 31 30 29 1.517 114.709 73.526 0.114281 + 33 O6 ZU S 32 31 30 1.415 105.823 -177.108 -0.365843 + 34 P1 ZV 3 33 32 31 1.639 117.771 176.494 0.612629 + 35 O3 ZW E 34 33 32 1.473 106.546 -172.653 -0.610769 + 36 O4 ZX E 34 33 32 1.500 108.357 -39.551 -0.458795 + 37 O5 ZY S 34 33 32 1.630 100.312 69.987 0.020398 + 38 P2 ZZ 3 37 34 33 1.623 129.353 84.222 0.773249 + 39 O10 J0 E 38 37 34 1.502 107.265 -148.078 -0.716969 + 40 O12 J1 E 38 37 34 1.478 110.602 78.742 -0.645820 + 41 O17 J2 S 38 37 34 1.639 101.352 -35.280 -0.293248 + 42 C22 J3 3 41 38 37 1.414 120.081 -109.791 -0.084506 + 43 C19 J4 B 42 41 38 1.517 112.284 -89.659 -0.015729 + 44 C16 J5 3 43 42 41 1.533 115.969 41.832 0.137604 + 45 O14 J6 S 44 43 42 1.401 113.907 81.649 -0.691106 + 46 H26 J7 E 45 44 43 0.991 104.478 -77.121 0.497107 + 47 C15 J8 3 44 43 42 1.520 101.156 -158.507 0.344471 + 48 C12 J9 3 47 44 43 1.532 101.786 37.332 0.099754 + 49 N12 JA S 48 47 44 1.456 113.630 93.916 -0.227417 + 50 C18 JB S 49 48 47 1.375 126.106 110.486 0.604059 + 51 N8 JC S 50 49 48 1.332 129.559 -3.557 -0.674845 + 52 C14 JD B 51 50 49 1.328 111.591 177.918 0.703649 + 53 N6 JE S 52 51 50 1.333 129.311 0.146 -0.788739 + 54 C25 JF B 53 52 51 1.341 117.681 0.163 0.771197 + 55 N10 JG B 54 53 52 1.344 119.870 179.966 -0.791659 + 56 H30 JH E 55 54 53 1.003 119.209 6.857 0.455897 + 57 H31 JI E 55 54 53 1.005 119.088 174.417 0.422866 + 58 C21 JJ S 54 53 52 1.396 118.942 0.059 0.038380 + 59 N11 JK S 58 54 53 1.368 131.564 -178.210 -0.466136 + 60 C29 JL S 59 58 54 1.309 104.302 177.503 0.544594 + 61 H32 JM E 60 59 58 1.082 124.723 -178.303 0.106196 + 62 H20 JN E 52 51 50 1.084 115.592 -179.720 0.091117 + 63 O16 JO E 48 47 44 1.412 106.985 -25.632 -0.376737 + 64 H17 JP E 48 47 44 1.093 110.633 -146.738 0.171351 + 65 O13 JQ S 47 44 43 1.416 110.242 -78.498 -0.702167 + 66 H22 JR E 65 47 44 0.969 105.393 -30.173 0.472102 + 67 H21 JS E 47 44 43 1.094 113.532 156.819 0.010131 + 68 H25 JT E 44 43 42 1.095 110.051 -43.813 0.052182 + 69 H27 JU E 43 42 41 1.096 108.242 164.476 0.129946 + 70 H28 JV E 42 41 38 1.093 107.253 151.529 0.148777 + 71 H29 JW E 42 41 38 1.091 110.686 32.179 0.148777 + 72 H23 JX E 32 31 30 1.095 110.593 63.685 0.026320 + 73 H24 JY E 32 31 30 1.092 111.486 -58.618 0.026320 + 74 O7 JZ S 31 30 29 1.418 108.241 -163.127 -0.630555 + 75 H19 L0 E 74 31 30 0.967 104.808 -166.294 0.313282 + 76 H18 L1 E 31 30 29 1.097 107.115 -44.802 -0.026019 + 77 O8 L2 S 30 29 28 1.412 110.393 -51.354 -0.456237 + 78 H16 L3 E 77 30 29 0.974 109.174 -53.706 0.260521 + 79 H15 L4 E 30 29 28 1.099 108.127 63.457 0.107564 + 80 O9 L5 S 29 28 27 1.416 110.971 -46.169 -0.563672 + 81 H14 L6 E 80 29 28 0.967 108.217 -55.828 0.385142 + 82 H13 L7 E 29 28 27 1.095 108.676 69.461 0.069913 + 83 H11 L8 E 28 27 26 1.088 107.152 -29.239 0.057954 + 84 H12 L9 E 28 27 26 1.085 108.807 -145.612 0.057954 + 85 C32 LB S 27 26 25 1.385 120.715 176.306 -0.011857 + 86 C31 LC S 85 27 26 1.405 122.769 -174.924 -0.258798 + 87 H10 LD E 86 85 27 1.084 121.026 2.854 0.165220 + 88 O11 LE E 24 23 22 1.203 118.210 -178.776 -0.562936 + 89 H8 LF E 23 22 21 1.010 117.465 -179.227 0.324916 + 90 O15 LG E 22 21 20 1.202 123.519 0.969 -0.514670 + 91 H9 LH E 18 17 16 1.082 121.604 -179.174 0.184545 + 92 C27 LK 3 17 16 15 1.502 123.183 -1.615 -0.233962 + 93 H33 LL E 92 17 16 1.091 111.927 -45.472 0.088058 + 94 H34 LM E 92 17 16 1.089 109.952 -165.072 0.088058 + 95 H35 LN E 92 17 16 1.090 111.398 75.170 0.088058 + 96 H36 LO E 15 9 8 1.090 107.484 160.940 0.076253 + 97 H37 LQ E 15 9 8 1.090 109.516 45.437 0.076253 + 98 H3 LR E 7 6 4 1.091 109.204 -3.065 0.095348 + 99 H4 LS E 7 6 4 1.092 108.911 112.667 0.095348 + 100 HA LT E 6 4 3 1.098 105.587 -165.282 0.119266 + 101 C LV M 6 4 3 1.541 110.319 80.573 0.460975 + 102 O LW E 101 6 4 1.215 122.641 -97.114 -0.416005 + + +LOOP + C5 C4 + C31 C28 + C32 C23 + C33 C20 + O16 C19 + C29 N12 + C21 C18 + +IMPROPER + -M CA N H + C3 C5 C4 N2 + C30 C4 N2 C6 + H6 N2 C6 N3 + C4 H5 C5 N3 + C30 C26 C28 C31 + C27 C28 C26 C24 + C26 C23 C24 H9 + C24 C32 C23 N9 + C17 C33 C20 N9 + C20 N7 C17 O15 + C17 C13 N7 H8 + N5 N7 C13 O11 + C20 N13 C33 N5 + C11 C32 N13 C33 + C12 C18 N12 C29 + C21 N12 C18 N8 + H20 N8 C14 N6 + C21 N6 C25 N10 + C25 H30 N10 H31 + C18 C25 C21 N11 + H32 N12 C29 N11 + C23 C31 C32 N13 + C28 C32 C31 H10 + +M CA C O + +DONE +STOP diff --git a/examples/parmfit/MaDA_work/MaDA_ncaa_tleap.in b/examples/parmfit/MaDA_work/MaDA_ncaa_tleap.in new file mode 100644 index 00000000..abb18e80 --- /dev/null +++ b/examples/parmfit/MaDA_work/MaDA_ncaa_tleap.in @@ -0,0 +1,116 @@ +source leaprc.protein.ff14SB +source leaprc.gaff2 +source leaprc.water.tip3p +addAtomTypes { + { "Z0" "N" "sp2" } + { "Z1" "H" "sp3" } + { "Z2" "C" "sp3" } + { "Z3" "C" "sp3" } + { "Z4" "C" "sp2" } + { "Z5" "N" "sp2" } + { "Z6" "C" "sp2" } + { "Z7" "N" "sp2" } + { "Z8" "C" "sp2" } + { "Z9" "H" "sp3" } + { "ZA" "H" "sp3" } + { "ZB" "C" "sp3" } + { "ZC" "C" "sp2" } + { "ZD" "C" "sp2" } + { "ZE" "C" "sp2" } + { "ZF" "C" "sp2" } + { "ZG" "N" "sp2" } + { "ZH" "C" "sp2" } + { "ZI" "C" "sp2" } + { "ZJ" "N" "sp2" } + { "ZK" "C" "sp2" } + { "ZL" "N" "sp2" } + { "ZM" "C" "sp2" } + { "ZO" "N" "sp2" } + { "ZP" "C" "sp3" } + { "ZQ" "C" "sp3" } + { "ZR" "C" "sp3" } + { "ZS" "C" "sp3" } + { "ZT" "C" "sp3" } + { "ZU" "O" "sp3" } + { "ZV" "P" "sp3" } + { "ZW" "O" "sp2" } + { "ZX" "O" "sp2" } + { "ZY" "O" "sp3" } + { "ZZ" "P" "sp3" } + { "J0" "O" "sp2" } + { "J1" "O" "sp2" } + { "J2" "O" "sp3" } + { "J3" "C" "sp3" } + { "J4" "C" "sp3" } + { "J5" "C" "sp3" } + { "J6" "O" "sp3" } + { "J7" "H" "sp3" } + { "J8" "C" "sp3" } + { "J9" "C" "sp3" } + { "JA" "N" "sp2" } + { "JB" "C" "sp2" } + { "JC" "N" "sp2" } + { "JD" "C" "sp2" } + { "JE" "N" "sp2" } + { "JF" "C" "sp2" } + { "JG" "N" "sp2" } + { "JH" "H" "sp3" } + { "JI" "H" "sp3" } + { "JJ" "C" "sp2" } + { "JK" "N" "sp2" } + { "JL" "C" "sp2" } + { "JM" "H" "sp3" } + { "JN" "H" "sp3" } + { "JO" "O" "sp3" } + { "JP" "H" "sp3" } + { "JQ" "O" "sp3" } + { "JR" "H" "sp3" } + { "JS" "H" "sp3" } + { "JT" "H" "sp3" } + { "JU" "H" "sp3" } + { "JV" "H" "sp3" } + { "JW" "H" "sp3" } + { "JX" "H" "sp3" } + { "JY" "H" "sp3" } + { "JZ" "O" "sp3" } + { "L0" "H" "sp3" } + { "L1" "H" "sp3" } + { "L2" "O" "sp3" } + { "L3" "H" "sp3" } + { "L4" "H" "sp3" } + { "L5" "O" "sp3" } + { "L6" "H" "sp3" } + { "L7" "H" "sp3" } + { "L8" "H" "sp3" } + { "L9" "H" "sp3" } + { "LB" "C" "sp2" } + { "LC" "C" "sp2" } + { "LD" "H" "sp3" } + { "LE" "O" "sp2" } + { "LF" "H" "sp3" } + { "LG" "O" "sp2" } + { "LH" "H" "sp3" } + { "LK" "C" "sp3" } + { "LL" "H" "sp3" } + { "LM" "H" "sp3" } + { "LN" "H" "sp3" } + { "LO" "H" "sp3" } + { "LQ" "H" "sp3" } + { "LR" "H" "sp3" } + { "LS" "H" "sp3" } + { "LT" "H" "sp3" } + { "LV" "C" "sp2" } + { "LW" "O" "sp2" } +} +loadamberprep HF1_maple.prepin +loadamberparams HF1_maple.frcmod +loadamberparams frcmod.ions1lm_126_tip3p +mol = loadpdb MaDA_ncaa_tleap.pdb +check mol +charge mol +solvatebox mol TIP3PBOX 10.0 +addions mol Na+ 0 +addions mol Cl- 0 +savepdb mol MaDA_ncaa_solvated.pdb +saveamberparm mol MaDA_ncaa.prmtop MaDA_ncaa.inpcrd +quit diff --git a/examples/parmfit/MaDA_work/MaDA_ncaa_tleap.pdb b/examples/parmfit/MaDA_work/MaDA_ncaa_tleap.pdb new file mode 100644 index 00000000..bf141498 --- /dev/null +++ b/examples/parmfit/MaDA_work/MaDA_ncaa_tleap.pdb @@ -0,0 +1,8269 @@ +ATOM 1 N THR A 1 -25.641 -22.965 11.682 1.00 0.00 N +ATOM 2 CA THR A 1 -25.493 -21.512 11.446 1.00 0.00 C +ATOM 3 C THR A 1 -25.510 -21.344 9.936 1.00 0.00 C +ATOM 4 O THR A 1 -25.112 -22.180 9.141 1.00 0.00 O +ATOM 5 CB THR A 1 -24.275 -20.812 12.112 1.00 0.00 C +ATOM 6 CG2 THR A 1 -24.526 -20.829 13.658 1.00 0.00 C +ATOM 7 OG1 THR A 1 -23.159 -21.581 11.755 1.00 0.00 O +ATOM 8 HA THR A 1 -26.314 -20.935 11.870 1.00 0.00 H +ATOM 9 HB THR A 1 -24.155 -19.779 11.784 1.00 0.00 H +ATOM 10 HG1 THR A 1 -22.371 -21.080 11.978 1.00 0.00 H +ATOM 11 HG21 THR A 1 -24.551 -21.841 14.061 1.00 0.00 H +ATOM 12 HG22 THR A 1 -25.465 -20.314 13.859 1.00 0.00 H +ATOM 13 HG23 THR A 1 -23.719 -20.281 14.145 1.00 0.00 H +ATOM 14 H1 THR A 1 -26.235 -23.151 12.477 1.00 0.00 H +ATOM 15 H2 THR A 1 -24.731 -23.386 11.804 1.00 0.00 H +ATOM 16 H3 THR A 1 -26.091 -23.372 10.875 1.00 0.00 H +ATOM 17 N HID A 2 -26.011 -20.139 9.585 1.00 0.00 N +ATOM 18 CA HID A 2 -26.150 -19.663 8.194 1.00 0.00 C +ATOM 19 C HID A 2 -26.981 -20.470 7.196 1.00 0.00 C +ATOM 20 O HID A 2 -27.336 -19.999 6.147 1.00 0.00 O +ATOM 21 CB HID A 2 -24.706 -19.471 7.618 1.00 0.00 C +ATOM 22 CG HID A 2 -23.557 -19.189 8.526 1.00 0.00 C +ATOM 23 CD2 HID A 2 -22.629 -20.095 8.797 1.00 0.00 C +ATOM 24 ND1 HID A 2 -23.198 -18.094 9.308 1.00 0.00 N +ATOM 25 CE1 HID A 2 -22.011 -18.308 9.858 1.00 0.00 C +ATOM 26 NE2 HID A 2 -21.628 -19.572 9.616 1.00 0.00 N +ATOM 27 H HID A 2 -26.342 -19.424 10.222 1.00 0.00 H +ATOM 28 HA HID A 2 -26.602 -18.672 8.245 1.00 0.00 H +ATOM 29 HB2 HID A 2 -24.504 -20.455 7.194 1.00 0.00 H +ATOM 30 HB3 HID A 2 -24.675 -18.796 6.763 1.00 0.00 H +ATOM 31 HD1 HID A 2 -23.558 -17.151 9.337 1.00 0.00 H +ATOM 32 HD2 HID A 2 -22.639 -21.077 8.347 1.00 0.00 H +ATOM 33 HE1 HID A 2 -21.356 -17.548 10.257 1.00 0.00 H +ATOM 34 N GLU A 3 -27.457 -21.641 7.571 1.00 0.00 N +ATOM 35 CA GLU A 3 -28.338 -22.344 6.635 1.00 0.00 C +ATOM 36 C GLU A 3 -29.784 -21.710 6.460 1.00 0.00 C +ATOM 37 O GLU A 3 -30.335 -21.681 5.365 1.00 0.00 O +ATOM 38 CB GLU A 3 -28.245 -23.908 6.857 1.00 0.00 C +ATOM 39 CG GLU A 3 -28.798 -24.277 8.213 1.00 0.00 C +ATOM 40 CD GLU A 3 -27.820 -24.272 9.363 1.00 0.00 C +ATOM 41 OE1 GLU A 3 -27.918 -23.451 10.291 1.00 0.00 O +ATOM 42 OE2 GLU A 3 -26.826 -24.999 9.333 1.00 0.00 O +ATOM 43 H GLU A 3 -27.223 -22.015 8.483 1.00 0.00 H +ATOM 44 HA GLU A 3 -27.958 -22.254 5.617 1.00 0.00 H +ATOM 45 HB2 GLU A 3 -28.897 -24.368 6.114 1.00 0.00 H +ATOM 46 HB3 GLU A 3 -27.221 -24.280 6.834 1.00 0.00 H +ATOM 47 HG2 GLU A 3 -29.648 -23.617 8.390 1.00 0.00 H +ATOM 48 HG3 GLU A 3 -29.193 -25.290 8.287 1.00 0.00 H +ATOM 49 N ALA A 4 -30.412 -21.111 7.477 1.00 0.00 N +ATOM 50 CA ALA A 4 -31.723 -20.441 7.388 1.00 0.00 C +ATOM 51 C ALA A 4 -31.662 -19.172 6.520 1.00 0.00 C +ATOM 52 O ALA A 4 -32.639 -18.894 5.872 1.00 0.00 O +ATOM 53 CB ALA A 4 -32.296 -19.968 8.758 1.00 0.00 C +ATOM 54 H ALA A 4 -29.916 -21.072 8.359 1.00 0.00 H +ATOM 55 HA ALA A 4 -32.384 -21.111 6.837 1.00 0.00 H +ATOM 56 HB1 ALA A 4 -31.759 -19.213 9.332 1.00 0.00 H +ATOM 57 HB2 ALA A 4 -32.245 -20.778 9.486 1.00 0.00 H +ATOM 58 HB3 ALA A 4 -33.346 -19.676 8.722 1.00 0.00 H +ATOM 59 N PHE A 5 -30.528 -18.445 6.502 1.00 0.00 N +ATOM 60 CA PHE A 5 -30.291 -17.351 5.569 1.00 0.00 C +ATOM 61 C PHE A 5 -30.320 -17.709 4.082 1.00 0.00 C +ATOM 62 O PHE A 5 -30.846 -16.969 3.293 1.00 0.00 O +ATOM 63 CB PHE A 5 -28.940 -16.718 6.032 1.00 0.00 C +ATOM 64 CG PHE A 5 -28.268 -15.788 5.054 1.00 0.00 C +ATOM 65 CD1 PHE A 5 -28.731 -14.445 4.918 1.00 0.00 C +ATOM 66 CD2 PHE A 5 -27.134 -16.178 4.287 1.00 0.00 C +ATOM 67 CE1 PHE A 5 -28.125 -13.558 4.046 1.00 0.00 C +ATOM 68 CE2 PHE A 5 -26.572 -15.286 3.326 1.00 0.00 C +ATOM 69 CZ PHE A 5 -27.032 -13.975 3.299 1.00 0.00 C +ATOM 70 H PHE A 5 -29.830 -18.735 7.176 1.00 0.00 H +ATOM 71 HA PHE A 5 -31.117 -16.670 5.775 1.00 0.00 H +ATOM 72 HB2 PHE A 5 -29.174 -16.284 7.004 1.00 0.00 H +ATOM 73 HB3 PHE A 5 -28.225 -17.541 6.039 1.00 0.00 H +ATOM 74 HD1 PHE A 5 -29.627 -14.153 5.447 1.00 0.00 H +ATOM 75 HD2 PHE A 5 -26.754 -17.179 4.425 1.00 0.00 H +ATOM 76 HE1 PHE A 5 -28.570 -12.574 4.077 1.00 0.00 H +ATOM 77 HE2 PHE A 5 -25.796 -15.690 2.692 1.00 0.00 H +ATOM 78 HZ PHE A 5 -26.525 -13.242 2.690 1.00 0.00 H +ATOM 79 N LEU A 6 -29.747 -18.864 3.733 1.00 0.00 N +ATOM 80 CA LEU A 6 -29.686 -19.379 2.402 1.00 0.00 C +ATOM 81 C LEU A 6 -31.048 -19.985 1.963 1.00 0.00 C +ATOM 82 O LEU A 6 -31.419 -19.833 0.839 1.00 0.00 O +ATOM 83 CB LEU A 6 -28.636 -20.475 2.293 1.00 0.00 C +ATOM 84 CG LEU A 6 -27.216 -19.940 2.412 1.00 0.00 C +ATOM 85 CD1 LEU A 6 -26.122 -20.961 2.573 1.00 0.00 C +ATOM 86 CD2 LEU A 6 -26.788 -19.157 1.164 1.00 0.00 C +ATOM 87 H LEU A 6 -29.364 -19.482 4.439 1.00 0.00 H +ATOM 88 HA LEU A 6 -29.369 -18.585 1.726 1.00 0.00 H +ATOM 89 HB2 LEU A 6 -28.766 -21.145 3.144 1.00 0.00 H +ATOM 90 HB3 LEU A 6 -28.759 -20.963 1.326 1.00 0.00 H +ATOM 91 HG LEU A 6 -27.106 -19.280 3.273 1.00 0.00 H +ATOM 92 HD11 LEU A 6 -25.962 -21.508 1.644 1.00 0.00 H +ATOM 93 HD12 LEU A 6 -26.488 -21.682 3.305 1.00 0.00 H +ATOM 94 HD13 LEU A 6 -25.249 -20.529 3.061 1.00 0.00 H +ATOM 95 HD21 LEU A 6 -27.330 -18.212 1.212 1.00 0.00 H +ATOM 96 HD22 LEU A 6 -25.745 -18.847 1.094 1.00 0.00 H +ATOM 97 HD23 LEU A 6 -27.102 -19.779 0.325 1.00 0.00 H +ATOM 98 N GLU A 7 -31.786 -20.673 2.838 1.00 0.00 N +ATOM 99 CA GLU A 7 -33.172 -21.022 2.644 1.00 0.00 C +ATOM 100 C GLU A 7 -34.060 -19.764 2.339 1.00 0.00 C +ATOM 101 O GLU A 7 -34.846 -19.830 1.410 1.00 0.00 O +ATOM 102 CB GLU A 7 -33.646 -21.846 3.867 1.00 0.00 C +ATOM 103 CG GLU A 7 -35.155 -22.202 3.900 1.00 0.00 C +ATOM 104 CD GLU A 7 -35.465 -22.725 5.290 1.00 0.00 C +ATOM 105 OE1 GLU A 7 -34.612 -22.571 6.209 1.00 0.00 O +ATOM 106 OE2 GLU A 7 -36.599 -23.151 5.585 1.00 0.00 O +ATOM 107 H GLU A 7 -31.353 -20.790 3.747 1.00 0.00 H +ATOM 108 HA GLU A 7 -33.274 -21.709 1.804 1.00 0.00 H +ATOM 109 HB2 GLU A 7 -33.040 -22.725 4.085 1.00 0.00 H +ATOM 110 HB3 GLU A 7 -33.383 -21.201 4.705 1.00 0.00 H +ATOM 111 HG2 GLU A 7 -35.716 -21.267 3.895 1.00 0.00 H +ATOM 112 HG3 GLU A 7 -35.496 -22.944 3.179 1.00 0.00 H +ATOM 113 N CYX A 8 -33.876 -18.670 3.047 1.00 0.00 N +ATOM 114 CA CYX A 8 -34.568 -17.415 2.791 1.00 0.00 C +ATOM 115 C CYX A 8 -34.191 -16.873 1.429 1.00 0.00 C +ATOM 116 O CYX A 8 -35.072 -16.687 0.579 1.00 0.00 O +ATOM 117 CB CYX A 8 -34.419 -16.434 3.977 1.00 0.00 C +ATOM 118 SG CYX A 8 -35.211 -14.812 3.794 1.00 0.00 S +ATOM 119 H CYX A 8 -33.372 -18.661 3.926 1.00 0.00 H +ATOM 120 HA CYX A 8 -35.625 -17.620 2.623 1.00 0.00 H +ATOM 121 HB2 CYX A 8 -34.826 -16.936 4.855 1.00 0.00 H +ATOM 122 HB3 CYX A 8 -33.373 -16.324 4.266 1.00 0.00 H +ATOM 123 N LEU A 9 -32.860 -16.654 1.185 1.00 0.00 N +ATOM 124 CA LEU A 9 -32.441 -15.943 0.021 1.00 0.00 C +ATOM 125 C LEU A 9 -32.756 -16.731 -1.309 1.00 0.00 C +ATOM 126 O LEU A 9 -33.267 -16.095 -2.223 1.00 0.00 O +ATOM 127 CB LEU A 9 -31.005 -15.490 0.110 1.00 0.00 C +ATOM 128 CG LEU A 9 -30.497 -14.723 -1.109 1.00 0.00 C +ATOM 129 CD1 LEU A 9 -31.127 -13.391 -1.357 1.00 0.00 C +ATOM 130 CD2 LEU A 9 -29.040 -14.381 -0.762 1.00 0.00 C +ATOM 131 H LEU A 9 -32.236 -16.899 1.945 1.00 0.00 H +ATOM 132 HA LEU A 9 -33.072 -15.079 -0.189 1.00 0.00 H +ATOM 133 HB2 LEU A 9 -30.921 -14.831 0.975 1.00 0.00 H +ATOM 134 HB3 LEU A 9 -30.348 -16.334 0.320 1.00 0.00 H +ATOM 135 HG LEU A 9 -30.566 -15.409 -1.954 1.00 0.00 H +ATOM 136 HD11 LEU A 9 -30.584 -12.852 -2.133 1.00 0.00 H +ATOM 137 HD12 LEU A 9 -31.070 -12.836 -0.421 1.00 0.00 H +ATOM 138 HD13 LEU A 9 -32.198 -13.402 -1.559 1.00 0.00 H +ATOM 139 HD21 LEU A 9 -28.934 -13.940 0.229 1.00 0.00 H +ATOM 140 HD22 LEU A 9 -28.393 -15.256 -0.831 1.00 0.00 H +ATOM 141 HD23 LEU A 9 -28.582 -13.635 -1.412 1.00 0.00 H +ATOM 142 N THR A 10 -32.665 -18.069 -1.324 1.00 0.00 N +ATOM 143 CA THR A 10 -33.020 -18.881 -2.442 1.00 0.00 C +ATOM 144 C THR A 10 -34.517 -18.815 -2.819 1.00 0.00 C +ATOM 145 O THR A 10 -34.802 -19.042 -3.995 1.00 0.00 O +ATOM 146 CB THR A 10 -32.684 -20.330 -2.082 1.00 0.00 C +ATOM 147 CG2 THR A 10 -32.900 -21.323 -3.255 1.00 0.00 C +ATOM 148 OG1 THR A 10 -31.312 -20.435 -1.789 1.00 0.00 O +ATOM 149 H THR A 10 -32.199 -18.393 -0.484 1.00 0.00 H +ATOM 150 HA THR A 10 -32.467 -18.626 -3.346 1.00 0.00 H +ATOM 151 HB THR A 10 -33.250 -20.609 -1.193 1.00 0.00 H +ATOM 152 HG1 THR A 10 -31.353 -20.402 -0.830 1.00 0.00 H +ATOM 153 HG21 THR A 10 -32.090 -22.050 -3.315 1.00 0.00 H +ATOM 154 HG22 THR A 10 -32.957 -20.792 -4.205 1.00 0.00 H +ATOM 155 HG23 THR A 10 -33.890 -21.769 -3.159 1.00 0.00 H +ATOM 156 N THR A 11 -35.394 -18.580 -1.860 1.00 0.00 N +ATOM 157 CA THR A 11 -36.897 -18.546 -2.058 1.00 0.00 C +ATOM 158 C THR A 11 -37.441 -17.110 -2.200 1.00 0.00 C +ATOM 159 O THR A 11 -38.464 -16.910 -2.834 1.00 0.00 O +ATOM 160 CB THR A 11 -37.619 -19.311 -0.885 1.00 0.00 C +ATOM 161 CG2 THR A 11 -37.242 -20.765 -0.844 1.00 0.00 C +ATOM 162 OG1 THR A 11 -37.285 -18.761 0.379 1.00 0.00 O +ATOM 163 H THR A 11 -35.098 -18.459 -0.899 1.00 0.00 H +ATOM 164 HA THR A 11 -37.078 -19.079 -2.991 1.00 0.00 H +ATOM 165 HB THR A 11 -38.702 -19.303 -1.005 1.00 0.00 H +ATOM 166 HG1 THR A 11 -36.372 -18.716 0.673 1.00 0.00 H +ATOM 167 HG21 THR A 11 -37.704 -21.185 -1.737 1.00 0.00 H +ATOM 168 HG22 THR A 11 -37.752 -21.216 0.007 1.00 0.00 H +ATOM 169 HG23 THR A 11 -36.190 -21.038 -0.759 1.00 0.00 H +ATOM 170 N ARG A 12 -36.756 -16.091 -1.727 1.00 0.00 N +ATOM 171 CA ARG A 12 -37.128 -14.688 -2.084 1.00 0.00 C +ATOM 172 C ARG A 12 -36.968 -14.297 -3.561 1.00 0.00 C +ATOM 173 O ARG A 12 -37.746 -13.539 -4.168 1.00 0.00 O +ATOM 174 CB ARG A 12 -36.284 -13.676 -1.173 1.00 0.00 C +ATOM 175 CG ARG A 12 -36.803 -13.492 0.264 1.00 0.00 C +ATOM 176 CD ARG A 12 -37.868 -12.449 0.385 1.00 0.00 C +ATOM 177 NE ARG A 12 -39.148 -13.153 0.503 1.00 0.00 N +ATOM 178 CZ ARG A 12 -40.203 -12.894 -0.156 1.00 0.00 C +ATOM 179 NH1 ARG A 12 -40.428 -11.930 -1.064 1.00 0.00 N +ATOM 180 NH2 ARG A 12 -41.178 -13.638 0.189 1.00 0.00 N +ATOM 181 H ARG A 12 -35.977 -16.151 -1.082 1.00 0.00 H +ATOM 182 HA ARG A 12 -38.162 -14.438 -1.848 1.00 0.00 H +ATOM 183 HB2 ARG A 12 -35.288 -14.112 -1.097 1.00 0.00 H +ATOM 184 HB3 ARG A 12 -36.228 -12.737 -1.724 1.00 0.00 H +ATOM 185 HG2 ARG A 12 -37.056 -14.420 0.776 1.00 0.00 H +ATOM 186 HG3 ARG A 12 -35.935 -13.148 0.826 1.00 0.00 H +ATOM 187 HD2 ARG A 12 -37.671 -11.757 1.204 1.00 0.00 H +ATOM 188 HD3 ARG A 12 -37.887 -11.833 -0.514 1.00 0.00 H +ATOM 189 HE ARG A 12 -39.183 -13.998 1.055 1.00 0.00 H +ATOM 190 HH11 ARG A 12 -39.725 -11.223 -1.224 1.00 0.00 H +ATOM 191 HH12 ARG A 12 -41.332 -11.984 -1.511 1.00 0.00 H +ATOM 192 HH21 ARG A 12 -41.007 -14.170 1.031 1.00 0.00 H +ATOM 193 HH22 ARG A 12 -42.134 -13.557 -0.128 1.00 0.00 H +ATOM 194 N ILE A 13 -35.946 -14.861 -4.068 1.00 0.00 N +ATOM 195 CA ILE A 13 -35.574 -14.691 -5.494 1.00 0.00 C +ATOM 196 C ILE A 13 -36.684 -15.287 -6.374 1.00 0.00 C +ATOM 197 O ILE A 13 -37.137 -16.414 -6.131 1.00 0.00 O +ATOM 198 CB ILE A 13 -34.156 -15.247 -5.702 1.00 0.00 C +ATOM 199 CG1 ILE A 13 -33.127 -14.316 -5.042 1.00 0.00 C +ATOM 200 CG2 ILE A 13 -33.872 -15.491 -7.165 1.00 0.00 C +ATOM 201 CD1 ILE A 13 -31.765 -14.956 -4.855 1.00 0.00 C +ATOM 202 H ILE A 13 -35.381 -15.427 -3.445 1.00 0.00 H +ATOM 203 HA ILE A 13 -35.550 -13.601 -5.496 1.00 0.00 H +ATOM 204 HB ILE A 13 -34.126 -16.194 -5.163 1.00 0.00 H +ATOM 205 HG12 ILE A 13 -32.936 -13.414 -5.623 1.00 0.00 H +ATOM 206 HG13 ILE A 13 -33.508 -13.971 -4.081 1.00 0.00 H +ATOM 207 HG21 ILE A 13 -32.853 -15.828 -7.356 1.00 0.00 H +ATOM 208 HG22 ILE A 13 -33.956 -14.540 -7.691 1.00 0.00 H +ATOM 209 HG23 ILE A 13 -34.598 -16.187 -7.586 1.00 0.00 H +ATOM 210 HD11 ILE A 13 -31.874 -15.776 -4.146 1.00 0.00 H +ATOM 211 HD12 ILE A 13 -31.014 -14.220 -4.567 1.00 0.00 H +ATOM 212 HD13 ILE A 13 -31.456 -15.421 -5.792 1.00 0.00 H +ATOM 213 N PRO A 14 -37.165 -14.581 -7.456 1.00 0.00 N +ATOM 214 CA PRO A 14 -38.396 -15.067 -8.145 1.00 0.00 C +ATOM 215 C PRO A 14 -38.227 -16.273 -9.001 1.00 0.00 C +ATOM 216 O PRO A 14 -37.104 -16.433 -9.486 1.00 0.00 O +ATOM 217 CB PRO A 14 -38.907 -13.892 -8.989 1.00 0.00 C +ATOM 218 CG PRO A 14 -38.234 -12.703 -8.474 1.00 0.00 C +ATOM 219 CD PRO A 14 -36.970 -13.194 -7.818 1.00 0.00 C +ATOM 220 HA PRO A 14 -39.189 -15.255 -7.421 1.00 0.00 H +ATOM 221 HB2 PRO A 14 -38.542 -13.912 -10.016 1.00 0.00 H +ATOM 222 HB3 PRO A 14 -39.995 -13.831 -9.030 1.00 0.00 H +ATOM 223 HG2 PRO A 14 -38.049 -11.894 -9.181 1.00 0.00 H +ATOM 224 HG3 PRO A 14 -38.933 -12.375 -7.705 1.00 0.00 H +ATOM 225 HD2 PRO A 14 -36.240 -13.373 -8.617 1.00 0.00 H +ATOM 226 HD3 PRO A 14 -36.567 -12.586 -6.999 1.00 0.00 H +ATOM 227 N SER A 15 -39.244 -17.150 -9.301 1.00 0.00 N +ATOM 228 CA SER A 15 -39.144 -18.069 -10.479 1.00 0.00 C +ATOM 229 C SER A 15 -38.772 -17.401 -11.767 1.00 0.00 C +ATOM 230 O SER A 15 -37.865 -17.857 -12.539 1.00 0.00 O +ATOM 231 CB SER A 15 -40.534 -18.749 -10.782 1.00 0.00 C +ATOM 232 OG SER A 15 -41.091 -19.292 -9.595 1.00 0.00 O +ATOM 233 H SER A 15 -40.073 -17.014 -8.735 1.00 0.00 H +ATOM 234 HA SER A 15 -38.385 -18.842 -10.355 1.00 0.00 H +ATOM 235 HB2 SER A 15 -41.278 -18.029 -11.123 1.00 0.00 H +ATOM 236 HB3 SER A 15 -40.443 -19.572 -11.491 1.00 0.00 H +ATOM 237 HG SER A 15 -40.672 -20.156 -9.580 1.00 0.00 H +ATOM 238 N ASN A 16 -39.417 -16.267 -12.051 1.00 0.00 N +ATOM 239 CA ASN A 16 -39.371 -15.674 -13.368 1.00 0.00 C +ATOM 240 C ASN A 16 -38.064 -14.810 -13.675 1.00 0.00 C +ATOM 241 O ASN A 16 -37.961 -14.009 -14.588 1.00 0.00 O +ATOM 242 CB ASN A 16 -40.739 -14.959 -13.646 1.00 0.00 C +ATOM 243 CG ASN A 16 -40.917 -13.773 -12.665 1.00 0.00 C +ATOM 244 ND2 ASN A 16 -42.102 -13.335 -12.498 1.00 0.00 N +ATOM 245 OD1 ASN A 16 -40.012 -13.130 -12.170 1.00 0.00 O +ATOM 246 H ASN A 16 -40.193 -16.088 -11.425 1.00 0.00 H +ATOM 247 HA ASN A 16 -39.354 -16.477 -14.105 1.00 0.00 H +ATOM 248 HB2 ASN A 16 -40.801 -14.597 -14.672 1.00 0.00 H +ATOM 249 HB3 ASN A 16 -41.422 -15.784 -13.442 1.00 0.00 H +ATOM 250 HD21 ASN A 16 -42.793 -13.911 -12.963 1.00 0.00 H +ATOM 251 HD22 ASN A 16 -42.259 -12.667 -11.752 1.00 0.00 H +ATOM 252 N SER A 17 -37.069 -15.011 -12.794 1.00 0.00 N +ATOM 253 CA SER A 17 -35.731 -14.396 -12.800 1.00 0.00 C +ATOM 254 C SER A 17 -34.927 -14.898 -14.017 1.00 0.00 C +ATOM 255 O SER A 17 -34.970 -16.034 -14.455 1.00 0.00 O +ATOM 256 CB SER A 17 -35.024 -14.739 -11.461 1.00 0.00 C +ATOM 257 OG SER A 17 -33.755 -14.186 -11.696 1.00 0.00 O +ATOM 258 H SER A 17 -37.186 -15.795 -12.163 1.00 0.00 H +ATOM 259 HA SER A 17 -35.933 -13.328 -12.882 1.00 0.00 H +ATOM 260 HB2 SER A 17 -35.570 -14.132 -10.739 1.00 0.00 H +ATOM 261 HB3 SER A 17 -35.133 -15.815 -11.320 1.00 0.00 H +ATOM 262 HG SER A 17 -33.245 -14.966 -11.465 1.00 0.00 H +ATOM 263 N THR A 18 -34.119 -13.976 -14.579 1.00 0.00 N +ATOM 264 CA THR A 18 -33.136 -14.359 -15.663 1.00 0.00 C +ATOM 265 C THR A 18 -32.047 -15.257 -15.124 1.00 0.00 C +ATOM 266 O THR A 18 -31.684 -16.259 -15.707 1.00 0.00 O +ATOM 267 CB THR A 18 -32.652 -13.110 -16.373 1.00 0.00 C +ATOM 268 CG2 THR A 18 -31.525 -13.437 -17.418 1.00 0.00 C +ATOM 269 OG1 THR A 18 -33.636 -12.463 -17.129 1.00 0.00 O +ATOM 270 H THR A 18 -34.141 -13.019 -14.248 1.00 0.00 H +ATOM 271 HA THR A 18 -33.625 -14.952 -16.437 1.00 0.00 H +ATOM 272 HB THR A 18 -32.190 -12.528 -15.576 1.00 0.00 H +ATOM 273 HG1 THR A 18 -33.104 -11.815 -17.597 1.00 0.00 H +ATOM 274 HG21 THR A 18 -30.973 -12.524 -17.642 1.00 0.00 H +ATOM 275 HG22 THR A 18 -31.876 -13.955 -18.310 1.00 0.00 H +ATOM 276 HG23 THR A 18 -30.769 -14.038 -16.911 1.00 0.00 H +ATOM 277 N PHE A 19 -31.521 -14.884 -13.948 1.00 0.00 N +ATOM 278 CA PHE A 19 -30.454 -15.623 -13.234 1.00 0.00 C +ATOM 279 C PHE A 19 -30.968 -16.454 -12.088 1.00 0.00 C +ATOM 280 O PHE A 19 -31.881 -16.062 -11.370 1.00 0.00 O +ATOM 281 CB PHE A 19 -29.423 -14.576 -12.719 1.00 0.00 C +ATOM 282 CG PHE A 19 -28.917 -13.619 -13.832 1.00 0.00 C +ATOM 283 CD1 PHE A 19 -29.442 -12.319 -13.919 1.00 0.00 C +ATOM 284 CD2 PHE A 19 -28.028 -14.010 -14.844 1.00 0.00 C +ATOM 285 CE1 PHE A 19 -29.281 -11.486 -15.079 1.00 0.00 C +ATOM 286 CE2 PHE A 19 -27.848 -13.220 -15.954 1.00 0.00 C +ATOM 287 CZ PHE A 19 -28.503 -11.952 -16.098 1.00 0.00 C +ATOM 288 H PHE A 19 -31.995 -14.205 -13.365 1.00 0.00 H +ATOM 289 HA PHE A 19 -29.915 -16.246 -13.948 1.00 0.00 H +ATOM 290 HB2 PHE A 19 -29.996 -13.933 -12.051 1.00 0.00 H +ATOM 291 HB3 PHE A 19 -28.591 -15.023 -12.175 1.00 0.00 H +ATOM 292 HD1 PHE A 19 -29.944 -11.839 -13.093 1.00 0.00 H +ATOM 293 HD2 PHE A 19 -27.610 -15.006 -14.811 1.00 0.00 H +ATOM 294 HE1 PHE A 19 -29.698 -10.492 -15.148 1.00 0.00 H +ATOM 295 HE2 PHE A 19 -27.164 -13.563 -16.716 1.00 0.00 H +ATOM 296 HZ PHE A 19 -28.403 -11.318 -16.966 1.00 0.00 H +ATOM 297 N THR A 20 -30.385 -17.657 -11.915 1.00 0.00 N +ATOM 298 CA THR A 20 -30.712 -18.674 -10.878 1.00 0.00 C +ATOM 299 C THR A 20 -30.143 -18.403 -9.532 1.00 0.00 C +ATOM 300 O THR A 20 -28.950 -17.980 -9.539 1.00 0.00 O +ATOM 301 CB THR A 20 -30.305 -20.072 -11.443 1.00 0.00 C +ATOM 302 CG2 THR A 20 -28.894 -20.179 -11.971 1.00 0.00 C +ATOM 303 OG1 THR A 20 -30.422 -21.054 -10.513 1.00 0.00 O +ATOM 304 H THR A 20 -29.593 -17.811 -12.528 1.00 0.00 H +ATOM 305 HA THR A 20 -31.788 -18.829 -10.803 1.00 0.00 H +ATOM 306 HB THR A 20 -30.977 -20.307 -12.269 1.00 0.00 H +ATOM 307 HG1 THR A 20 -30.289 -21.897 -10.953 1.00 0.00 H +ATOM 308 HG21 THR A 20 -28.429 -21.133 -11.722 1.00 0.00 H +ATOM 309 HG22 THR A 20 -28.296 -19.361 -11.567 1.00 0.00 H +ATOM 310 HG23 THR A 20 -28.904 -20.008 -13.047 1.00 0.00 H +ATOM 311 N PRO A 21 -30.742 -18.787 -8.378 1.00 0.00 N +ATOM 312 CA PRO A 21 -30.104 -18.840 -7.032 1.00 0.00 C +ATOM 313 C PRO A 21 -28.765 -19.459 -7.060 1.00 0.00 C +ATOM 314 O PRO A 21 -27.901 -18.973 -6.373 1.00 0.00 O +ATOM 315 CB PRO A 21 -31.067 -19.632 -6.134 1.00 0.00 C +ATOM 316 CG PRO A 21 -32.370 -19.130 -6.681 1.00 0.00 C +ATOM 317 CD PRO A 21 -32.153 -19.242 -8.182 1.00 0.00 C +ATOM 318 HA PRO A 21 -30.061 -17.827 -6.632 1.00 0.00 H +ATOM 319 HB2 PRO A 21 -30.969 -20.678 -6.425 1.00 0.00 H +ATOM 320 HB3 PRO A 21 -30.915 -19.536 -5.059 1.00 0.00 H +ATOM 321 HG2 PRO A 21 -33.198 -19.724 -6.296 1.00 0.00 H +ATOM 322 HG3 PRO A 21 -32.660 -18.090 -6.534 1.00 0.00 H +ATOM 323 HD2 PRO A 21 -32.281 -20.302 -8.433 1.00 0.00 H +ATOM 324 HD3 PRO A 21 -32.880 -18.492 -8.518 1.00 0.00 H +ATOM 325 N GLN A 22 -28.563 -20.599 -7.767 1.00 0.00 N +ATOM 326 CA GLN A 22 -27.266 -21.351 -7.855 1.00 0.00 C +ATOM 327 C GLN A 22 -26.251 -20.756 -8.788 1.00 0.00 C +ATOM 328 O GLN A 22 -25.416 -21.481 -9.294 1.00 0.00 O +ATOM 329 CB GLN A 22 -27.677 -22.815 -8.189 1.00 0.00 C +ATOM 330 CG GLN A 22 -26.538 -23.846 -8.132 1.00 0.00 C +ATOM 331 CD GLN A 22 -25.920 -24.033 -6.758 1.00 0.00 C +ATOM 332 NE2 GLN A 22 -24.716 -24.610 -6.783 1.00 0.00 N +ATOM 333 OE1 GLN A 22 -26.345 -23.530 -5.737 1.00 0.00 O +ATOM 334 H GLN A 22 -29.343 -20.938 -8.318 1.00 0.00 H +ATOM 335 HA GLN A 22 -26.853 -21.290 -6.848 1.00 0.00 H +ATOM 336 HB2 GLN A 22 -28.426 -23.158 -7.475 1.00 0.00 H +ATOM 337 HB3 GLN A 22 -28.189 -22.808 -9.151 1.00 0.00 H +ATOM 338 HG2 GLN A 22 -27.012 -24.797 -8.374 1.00 0.00 H +ATOM 339 HG3 GLN A 22 -25.751 -23.727 -8.877 1.00 0.00 H +ATOM 340 HE21 GLN A 22 -24.418 -24.878 -5.853 1.00 0.00 H +ATOM 341 HE22 GLN A 22 -24.255 -24.903 -7.636 1.00 0.00 H +ATOM 342 N SER A 23 -26.380 -19.434 -9.078 1.00 0.00 N +ATOM 343 CA SER A 23 -25.436 -18.529 -9.728 1.00 0.00 C +ATOM 344 C SER A 23 -25.389 -17.092 -9.103 1.00 0.00 C +ATOM 345 O SER A 23 -24.304 -16.461 -8.956 1.00 0.00 O +ATOM 346 CB SER A 23 -25.706 -18.410 -11.264 1.00 0.00 C +ATOM 347 OG SER A 23 -24.617 -17.880 -11.956 1.00 0.00 O +ATOM 348 H SER A 23 -27.215 -18.995 -8.710 1.00 0.00 H +ATOM 349 HA SER A 23 -24.436 -18.946 -9.603 1.00 0.00 H +ATOM 350 HB2 SER A 23 -25.846 -19.385 -11.730 1.00 0.00 H +ATOM 351 HB3 SER A 23 -26.576 -17.809 -11.529 1.00 0.00 H +ATOM 352 HG SER A 23 -23.972 -18.586 -12.041 1.00 0.00 H +ATOM 353 N ILE A 24 -26.539 -16.551 -8.651 1.00 0.00 N +ATOM 354 CA ILE A 24 -26.621 -15.416 -7.766 1.00 0.00 C +ATOM 355 C ILE A 24 -25.909 -15.655 -6.416 1.00 0.00 C +ATOM 356 O ILE A 24 -25.238 -14.732 -5.980 1.00 0.00 O +ATOM 357 CB ILE A 24 -28.045 -14.982 -7.548 1.00 0.00 C +ATOM 358 CG1 ILE A 24 -28.771 -14.494 -8.854 1.00 0.00 C +ATOM 359 CG2 ILE A 24 -28.126 -13.923 -6.439 1.00 0.00 C +ATOM 360 CD1 ILE A 24 -30.229 -14.491 -8.623 1.00 0.00 C +ATOM 361 H ILE A 24 -27.408 -17.001 -8.914 1.00 0.00 H +ATOM 362 HA ILE A 24 -26.033 -14.667 -8.297 1.00 0.00 H +ATOM 363 HB ILE A 24 -28.542 -15.871 -7.159 1.00 0.00 H +ATOM 364 HG12 ILE A 24 -28.375 -13.507 -9.091 1.00 0.00 H +ATOM 365 HG13 ILE A 24 -28.522 -15.169 -9.673 1.00 0.00 H +ATOM 366 HG21 ILE A 24 -27.723 -14.228 -5.473 1.00 0.00 H +ATOM 367 HG22 ILE A 24 -29.172 -13.695 -6.232 1.00 0.00 H +ATOM 368 HG23 ILE A 24 -27.630 -12.989 -6.703 1.00 0.00 H +ATOM 369 HD11 ILE A 24 -30.528 -15.506 -8.361 1.00 0.00 H +ATOM 370 HD12 ILE A 24 -30.782 -14.155 -9.500 1.00 0.00 H +ATOM 371 HD13 ILE A 24 -30.461 -13.673 -7.941 1.00 0.00 H +ATOM 372 N ILE A 25 -26.023 -16.815 -5.868 1.00 0.00 N +ATOM 373 CA ILE A 25 -25.229 -17.241 -4.641 1.00 0.00 C +ATOM 374 C ILE A 25 -24.136 -18.292 -5.081 1.00 0.00 C +ATOM 375 O ILE A 25 -24.394 -19.059 -5.954 1.00 0.00 O +ATOM 376 CB ILE A 25 -26.158 -17.770 -3.572 1.00 0.00 C +ATOM 377 CG1 ILE A 25 -27.454 -16.965 -3.312 1.00 0.00 C +ATOM 378 CG2 ILE A 25 -25.470 -17.968 -2.193 1.00 0.00 C +ATOM 379 CD1 ILE A 25 -28.601 -17.698 -2.523 1.00 0.00 C +ATOM 380 H ILE A 25 -26.543 -17.470 -6.440 1.00 0.00 H +ATOM 381 HA ILE A 25 -24.783 -16.312 -4.287 1.00 0.00 H +ATOM 382 HB ILE A 25 -26.496 -18.754 -3.896 1.00 0.00 H +ATOM 383 HG12 ILE A 25 -27.113 -16.033 -2.863 1.00 0.00 H +ATOM 384 HG13 ILE A 25 -27.939 -16.651 -4.237 1.00 0.00 H +ATOM 385 HG21 ILE A 25 -25.305 -17.045 -1.638 1.00 0.00 H +ATOM 386 HG22 ILE A 25 -24.462 -18.362 -2.325 1.00 0.00 H +ATOM 387 HG23 ILE A 25 -26.191 -18.551 -1.620 1.00 0.00 H +ATOM 388 HD11 ILE A 25 -28.722 -18.750 -2.783 1.00 0.00 H +ATOM 389 HD12 ILE A 25 -29.491 -17.134 -2.803 1.00 0.00 H +ATOM 390 HD13 ILE A 25 -28.479 -17.679 -1.440 1.00 0.00 H +ATOM 391 N TYR A 26 -23.034 -18.225 -4.387 1.00 0.00 N +ATOM 392 CA TYR A 26 -21.904 -19.166 -4.425 1.00 0.00 C +ATOM 393 C TYR A 26 -21.391 -19.436 -2.946 1.00 0.00 C +ATOM 394 O TYR A 26 -21.538 -18.522 -2.146 1.00 0.00 O +ATOM 395 CB TYR A 26 -20.918 -18.590 -5.451 1.00 0.00 C +ATOM 396 CG TYR A 26 -19.560 -19.219 -5.677 1.00 0.00 C +ATOM 397 CD1 TYR A 26 -19.520 -20.479 -6.305 1.00 0.00 C +ATOM 398 CD2 TYR A 26 -18.345 -18.598 -5.282 1.00 0.00 C +ATOM 399 CE1 TYR A 26 -18.266 -21.095 -6.581 1.00 0.00 C +ATOM 400 CE2 TYR A 26 -17.129 -19.227 -5.488 1.00 0.00 C +ATOM 401 CZ TYR A 26 -17.105 -20.483 -6.179 1.00 0.00 C +ATOM 402 OH TYR A 26 -15.946 -21.012 -6.533 1.00 0.00 O +ATOM 403 H TYR A 26 -22.918 -17.522 -3.667 1.00 0.00 H +ATOM 404 HA TYR A 26 -22.199 -20.142 -4.811 1.00 0.00 H +ATOM 405 HB2 TYR A 26 -21.316 -18.481 -6.461 1.00 0.00 H +ATOM 406 HB3 TYR A 26 -20.764 -17.546 -5.181 1.00 0.00 H +ATOM 407 HD1 TYR A 26 -20.385 -20.964 -6.732 1.00 0.00 H +ATOM 408 HD2 TYR A 26 -18.260 -17.563 -4.985 1.00 0.00 H +ATOM 409 HE1 TYR A 26 -18.374 -21.987 -7.180 1.00 0.00 H +ATOM 410 HE2 TYR A 26 -16.196 -18.736 -5.255 1.00 0.00 H +ATOM 411 HH TYR A 26 -15.940 -21.959 -6.379 1.00 0.00 H +ATOM 412 N THR A 27 -21.059 -20.638 -2.651 1.00 0.00 N +ATOM 413 CA THR A 27 -20.899 -21.206 -1.231 1.00 0.00 C +ATOM 414 C THR A 27 -19.676 -22.179 -1.187 1.00 0.00 C +ATOM 415 O THR A 27 -19.339 -22.648 -2.305 1.00 0.00 O +ATOM 416 CB THR A 27 -22.200 -22.020 -0.904 1.00 0.00 C +ATOM 417 CG2 THR A 27 -23.511 -21.114 -0.634 1.00 0.00 C +ATOM 418 OG1 THR A 27 -22.502 -22.798 -2.052 1.00 0.00 O +ATOM 419 H THR A 27 -20.812 -21.295 -3.381 1.00 0.00 H +ATOM 420 HA THR A 27 -20.872 -20.373 -0.528 1.00 0.00 H +ATOM 421 HB THR A 27 -21.953 -22.636 -0.040 1.00 0.00 H +ATOM 422 HG1 THR A 27 -22.120 -23.660 -1.874 1.00 0.00 H +ATOM 423 HG21 THR A 27 -24.349 -21.607 -0.141 1.00 0.00 H +ATOM 424 HG22 THR A 27 -23.909 -20.864 -1.617 1.00 0.00 H +ATOM 425 HG23 THR A 27 -23.290 -20.146 -0.184 1.00 0.00 H +ATOM 426 N PRO A 28 -19.082 -22.567 0.001 1.00 0.00 N +ATOM 427 CA PRO A 28 -17.819 -23.337 0.155 1.00 0.00 C +ATOM 428 C PRO A 28 -17.852 -24.865 -0.178 1.00 0.00 C +ATOM 429 O PRO A 28 -16.820 -25.492 -0.301 1.00 0.00 O +ATOM 430 CB PRO A 28 -17.453 -23.157 1.671 1.00 0.00 C +ATOM 431 CG PRO A 28 -18.746 -22.856 2.401 1.00 0.00 C +ATOM 432 CD PRO A 28 -19.518 -22.071 1.324 1.00 0.00 C +ATOM 433 HA PRO A 28 -17.014 -22.913 -0.445 1.00 0.00 H +ATOM 434 HB2 PRO A 28 -17.026 -24.044 2.139 1.00 0.00 H +ATOM 435 HB3 PRO A 28 -16.794 -22.289 1.689 1.00 0.00 H +ATOM 436 HG2 PRO A 28 -19.272 -23.790 2.598 1.00 0.00 H +ATOM 437 HG3 PRO A 28 -18.462 -22.308 3.299 1.00 0.00 H +ATOM 438 HD2 PRO A 28 -20.598 -22.200 1.465 1.00 0.00 H +ATOM 439 HD3 PRO A 28 -19.366 -20.991 1.441 1.00 0.00 H +ATOM 440 N ASP A 29 -19.007 -25.436 -0.379 1.00 0.00 N +ATOM 441 CA ASP A 29 -19.183 -26.829 -0.774 1.00 0.00 C +ATOM 442 C ASP A 29 -19.003 -27.021 -2.298 1.00 0.00 C +ATOM 443 O ASP A 29 -18.851 -28.143 -2.689 1.00 0.00 O +ATOM 444 CB ASP A 29 -20.708 -27.257 -0.427 1.00 0.00 C +ATOM 445 CG ASP A 29 -21.768 -26.233 -0.775 1.00 0.00 C +ATOM 446 OD1 ASP A 29 -22.895 -26.440 -0.282 1.00 0.00 O +ATOM 447 OD2 ASP A 29 -21.562 -25.230 -1.543 1.00 0.00 O +ATOM 448 H ASP A 29 -19.847 -24.899 -0.201 1.00 0.00 H +ATOM 449 HA ASP A 29 -18.489 -27.488 -0.254 1.00 0.00 H +ATOM 450 HB2 ASP A 29 -20.994 -28.178 -0.935 1.00 0.00 H +ATOM 451 HB3 ASP A 29 -20.777 -27.457 0.642 1.00 0.00 H +ATOM 452 N ASN A 30 -19.006 -25.946 -3.096 1.00 0.00 N +ATOM 453 CA ASN A 30 -18.610 -25.983 -4.458 1.00 0.00 C +ATOM 454 C ASN A 30 -17.082 -26.243 -4.576 1.00 0.00 C +ATOM 455 O ASN A 30 -16.219 -25.542 -3.932 1.00 0.00 O +ATOM 456 CB ASN A 30 -18.824 -24.621 -5.175 1.00 0.00 C +ATOM 457 CG ASN A 30 -20.314 -24.280 -5.289 1.00 0.00 C +ATOM 458 ND2 ASN A 30 -20.767 -23.294 -4.537 1.00 0.00 N +ATOM 459 OD1 ASN A 30 -20.963 -24.807 -6.128 1.00 0.00 O +ATOM 460 H ASN A 30 -19.249 -25.007 -2.805 1.00 0.00 H +ATOM 461 HA ASN A 30 -19.144 -26.798 -4.946 1.00 0.00 H +ATOM 462 HB2 ASN A 30 -18.292 -23.781 -4.728 1.00 0.00 H +ATOM 463 HB3 ASN A 30 -18.444 -24.593 -6.196 1.00 0.00 H +ATOM 464 HD21 ASN A 30 -20.221 -23.019 -3.729 1.00 0.00 H +ATOM 465 HD22 ASN A 30 -21.763 -23.111 -4.517 1.00 0.00 H +ATOM 466 N PRO A 31 -16.670 -27.222 -5.403 1.00 0.00 N +ATOM 467 CA PRO A 31 -15.244 -27.572 -5.446 1.00 0.00 C +ATOM 468 C PRO A 31 -14.163 -26.492 -5.620 1.00 0.00 C +ATOM 469 O PRO A 31 -13.115 -26.703 -5.000 1.00 0.00 O +ATOM 470 CB PRO A 31 -15.104 -28.461 -6.675 1.00 0.00 C +ATOM 471 CG PRO A 31 -16.365 -29.277 -6.698 1.00 0.00 C +ATOM 472 CD PRO A 31 -17.463 -28.278 -6.118 1.00 0.00 C +ATOM 473 HA PRO A 31 -14.989 -28.140 -4.551 1.00 0.00 H +ATOM 474 HB2 PRO A 31 -15.114 -27.926 -7.625 1.00 0.00 H +ATOM 475 HB3 PRO A 31 -14.134 -28.948 -6.776 1.00 0.00 H +ATOM 476 HG2 PRO A 31 -16.616 -29.639 -7.695 1.00 0.00 H +ATOM 477 HG3 PRO A 31 -16.266 -30.197 -6.121 1.00 0.00 H +ATOM 478 HD2 PRO A 31 -18.080 -27.853 -6.920 1.00 0.00 H +ATOM 479 HD3 PRO A 31 -18.129 -28.814 -5.430 1.00 0.00 H +ATOM 480 N SER A 32 -14.319 -25.369 -6.346 1.00 0.00 N +ATOM 481 CA SER A 32 -13.438 -24.210 -6.554 1.00 0.00 C +ATOM 482 C SER A 32 -13.426 -23.153 -5.438 1.00 0.00 C +ATOM 483 O SER A 32 -12.535 -22.332 -5.506 1.00 0.00 O +ATOM 484 CB SER A 32 -13.981 -23.660 -7.859 1.00 0.00 C +ATOM 485 OG SER A 32 -15.375 -23.450 -7.904 1.00 0.00 O +ATOM 486 H SER A 32 -15.208 -25.223 -6.810 1.00 0.00 H +ATOM 487 HA SER A 32 -12.394 -24.397 -6.803 1.00 0.00 H +ATOM 488 HB2 SER A 32 -13.517 -22.708 -8.117 1.00 0.00 H +ATOM 489 HB3 SER A 32 -13.777 -24.356 -8.673 1.00 0.00 H +ATOM 490 HG SER A 32 -15.867 -24.251 -8.097 1.00 0.00 H +ATOM 491 N TYR A 33 -14.425 -23.100 -4.487 1.00 0.00 N +ATOM 492 CA TYR A 33 -14.439 -21.927 -3.634 1.00 0.00 C +ATOM 493 C TYR A 33 -13.119 -21.625 -2.859 1.00 0.00 C +ATOM 494 O TYR A 33 -12.758 -20.425 -2.796 1.00 0.00 O +ATOM 495 CB TYR A 33 -15.528 -22.125 -2.557 1.00 0.00 C +ATOM 496 CG TYR A 33 -16.008 -20.898 -1.749 1.00 0.00 C +ATOM 497 CD1 TYR A 33 -15.343 -20.628 -0.537 1.00 0.00 C +ATOM 498 CD2 TYR A 33 -17.026 -20.134 -2.161 1.00 0.00 C +ATOM 499 CE1 TYR A 33 -15.940 -19.741 0.406 1.00 0.00 C +ATOM 500 CE2 TYR A 33 -17.507 -19.123 -1.319 1.00 0.00 C +ATOM 501 CZ TYR A 33 -17.050 -19.005 0.007 1.00 0.00 C +ATOM 502 OH TYR A 33 -17.560 -18.064 0.840 1.00 0.00 O +ATOM 503 H TYR A 33 -15.175 -23.770 -4.367 1.00 0.00 H +ATOM 504 HA TYR A 33 -14.907 -21.110 -4.184 1.00 0.00 H +ATOM 505 HB2 TYR A 33 -16.452 -22.429 -3.049 1.00 0.00 H +ATOM 506 HB3 TYR A 33 -15.288 -22.918 -1.849 1.00 0.00 H +ATOM 507 HD1 TYR A 33 -14.478 -21.172 -0.188 1.00 0.00 H +ATOM 508 HD2 TYR A 33 -17.365 -20.260 -3.178 1.00 0.00 H +ATOM 509 HE1 TYR A 33 -15.504 -19.592 1.383 1.00 0.00 H +ATOM 510 HE2 TYR A 33 -18.365 -18.503 -1.536 1.00 0.00 H +ATOM 511 HH TYR A 33 -17.204 -18.235 1.715 1.00 0.00 H +ATOM 512 N SER A 34 -12.480 -22.715 -2.379 1.00 0.00 N +ATOM 513 CA SER A 34 -11.272 -22.685 -1.639 1.00 0.00 C +ATOM 514 C SER A 34 -10.055 -22.180 -2.485 1.00 0.00 C +ATOM 515 O SER A 34 -9.159 -21.554 -1.954 1.00 0.00 O +ATOM 516 CB SER A 34 -11.002 -24.058 -1.004 1.00 0.00 C +ATOM 517 OG SER A 34 -10.404 -24.932 -1.917 1.00 0.00 O +ATOM 518 H SER A 34 -12.897 -23.581 -2.700 1.00 0.00 H +ATOM 519 HA SER A 34 -11.506 -22.038 -0.793 1.00 0.00 H +ATOM 520 HB2 SER A 34 -10.396 -23.979 -0.101 1.00 0.00 H +ATOM 521 HB3 SER A 34 -11.958 -24.450 -0.655 1.00 0.00 H +ATOM 522 HG SER A 34 -9.740 -25.424 -1.429 1.00 0.00 H +ATOM 523 N THR A 35 -10.076 -22.349 -3.832 1.00 0.00 N +ATOM 524 CA THR A 35 -9.149 -21.720 -4.834 1.00 0.00 C +ATOM 525 C THR A 35 -9.448 -20.224 -4.842 1.00 0.00 C +ATOM 526 O THR A 35 -8.529 -19.448 -4.595 1.00 0.00 O +ATOM 527 CB THR A 35 -9.139 -22.352 -6.258 1.00 0.00 C +ATOM 528 CG2 THR A 35 -7.948 -21.833 -7.026 1.00 0.00 C +ATOM 529 OG1 THR A 35 -8.980 -23.666 -6.172 1.00 0.00 O +ATOM 530 H THR A 35 -10.770 -23.008 -4.164 1.00 0.00 H +ATOM 531 HA THR A 35 -8.114 -21.761 -4.493 1.00 0.00 H +ATOM 532 HB THR A 35 -9.983 -22.209 -6.933 1.00 0.00 H +ATOM 533 HG1 THR A 35 -9.892 -23.933 -6.033 1.00 0.00 H +ATOM 534 HG21 THR A 35 -7.884 -20.761 -6.843 1.00 0.00 H +ATOM 535 HG22 THR A 35 -8.030 -22.165 -8.061 1.00 0.00 H +ATOM 536 HG23 THR A 35 -7.041 -22.226 -6.565 1.00 0.00 H +ATOM 537 N ILE A 36 -10.717 -19.781 -5.077 1.00 0.00 N +ATOM 538 CA ILE A 36 -11.145 -18.368 -5.174 1.00 0.00 C +ATOM 539 C ILE A 36 -10.850 -17.474 -3.948 1.00 0.00 C +ATOM 540 O ILE A 36 -10.287 -16.403 -4.075 1.00 0.00 O +ATOM 541 CB ILE A 36 -12.615 -18.197 -5.730 1.00 0.00 C +ATOM 542 CG1 ILE A 36 -12.691 -19.014 -7.087 1.00 0.00 C +ATOM 543 CG2 ILE A 36 -13.122 -16.778 -5.781 1.00 0.00 C +ATOM 544 CD1 ILE A 36 -11.866 -18.460 -8.266 1.00 0.00 C +ATOM 545 H ILE A 36 -11.424 -20.506 -5.039 1.00 0.00 H +ATOM 546 HA ILE A 36 -10.521 -17.925 -5.950 1.00 0.00 H +ATOM 547 HB ILE A 36 -13.334 -18.703 -5.086 1.00 0.00 H +ATOM 548 HG12 ILE A 36 -12.320 -20.009 -6.839 1.00 0.00 H +ATOM 549 HG13 ILE A 36 -13.712 -19.201 -7.421 1.00 0.00 H +ATOM 550 HG21 ILE A 36 -14.153 -16.782 -5.427 1.00 0.00 H +ATOM 551 HG22 ILE A 36 -13.004 -16.265 -6.735 1.00 0.00 H +ATOM 552 HG23 ILE A 36 -12.561 -16.084 -5.155 1.00 0.00 H +ATOM 553 HD11 ILE A 36 -10.815 -18.478 -7.977 1.00 0.00 H +ATOM 554 HD12 ILE A 36 -12.161 -17.471 -8.617 1.00 0.00 H +ATOM 555 HD13 ILE A 36 -11.960 -19.081 -9.157 1.00 0.00 H +ATOM 556 N LEU A 37 -10.974 -18.101 -2.715 1.00 0.00 N +ATOM 557 CA LEU A 37 -10.576 -17.425 -1.464 1.00 0.00 C +ATOM 558 C LEU A 37 -9.017 -17.130 -1.309 1.00 0.00 C +ATOM 559 O LEU A 37 -8.599 -16.138 -0.739 1.00 0.00 O +ATOM 560 CB LEU A 37 -10.922 -18.311 -0.168 1.00 0.00 C +ATOM 561 CG LEU A 37 -12.396 -18.594 0.082 1.00 0.00 C +ATOM 562 CD1 LEU A 37 -12.604 -19.441 1.331 1.00 0.00 C +ATOM 563 CD2 LEU A 37 -13.212 -17.289 0.369 1.00 0.00 C +ATOM 564 H LEU A 37 -11.398 -19.019 -2.650 1.00 0.00 H +ATOM 565 HA LEU A 37 -11.107 -16.482 -1.337 1.00 0.00 H +ATOM 566 HB2 LEU A 37 -10.309 -19.207 -0.071 1.00 0.00 H +ATOM 567 HB3 LEU A 37 -10.585 -17.653 0.634 1.00 0.00 H +ATOM 568 HG LEU A 37 -12.856 -19.048 -0.796 1.00 0.00 H +ATOM 569 HD11 LEU A 37 -12.416 -20.506 1.200 1.00 0.00 H +ATOM 570 HD12 LEU A 37 -13.599 -19.351 1.768 1.00 0.00 H +ATOM 571 HD13 LEU A 37 -11.876 -19.082 2.059 1.00 0.00 H +ATOM 572 HD21 LEU A 37 -12.662 -16.665 1.074 1.00 0.00 H +ATOM 573 HD22 LEU A 37 -13.190 -16.761 -0.584 1.00 0.00 H +ATOM 574 HD23 LEU A 37 -14.216 -17.483 0.745 1.00 0.00 H +ATOM 575 N ASP A 38 -8.146 -18.040 -1.828 1.00 0.00 N +ATOM 576 CA ASP A 38 -6.680 -17.734 -1.885 1.00 0.00 C +ATOM 577 C ASP A 38 -6.397 -16.734 -2.974 1.00 0.00 C +ATOM 578 O ASP A 38 -5.831 -15.676 -2.617 1.00 0.00 O +ATOM 579 CB ASP A 38 -5.889 -19.029 -2.063 1.00 0.00 C +ATOM 580 CG ASP A 38 -5.973 -19.954 -0.839 1.00 0.00 C +ATOM 581 OD1 ASP A 38 -5.458 -21.095 -0.875 1.00 0.00 O +ATOM 582 OD2 ASP A 38 -6.559 -19.604 0.256 1.00 0.00 O +ATOM 583 H ASP A 38 -8.450 -18.765 -2.466 1.00 0.00 H +ATOM 584 HA ASP A 38 -6.384 -17.455 -0.874 1.00 0.00 H +ATOM 585 HB2 ASP A 38 -6.233 -19.548 -2.957 1.00 0.00 H +ATOM 586 HB3 ASP A 38 -4.867 -18.673 -2.194 1.00 0.00 H +ATOM 587 N SER A 39 -6.932 -17.031 -4.182 1.00 0.00 N +ATOM 588 CA SER A 39 -6.663 -16.262 -5.390 1.00 0.00 C +ATOM 589 C SER A 39 -6.943 -14.732 -5.324 1.00 0.00 C +ATOM 590 O SER A 39 -6.366 -13.904 -6.013 1.00 0.00 O +ATOM 591 CB SER A 39 -7.529 -16.869 -6.478 1.00 0.00 C +ATOM 592 OG SER A 39 -7.254 -16.301 -7.717 1.00 0.00 O +ATOM 593 H SER A 39 -7.363 -17.928 -4.368 1.00 0.00 H +ATOM 594 HA SER A 39 -5.632 -16.513 -5.639 1.00 0.00 H +ATOM 595 HB2 SER A 39 -7.280 -17.917 -6.650 1.00 0.00 H +ATOM 596 HB3 SER A 39 -8.598 -16.797 -6.281 1.00 0.00 H +ATOM 597 HG SER A 39 -7.785 -16.759 -8.372 1.00 0.00 H +ATOM 598 N THR A 40 -7.918 -14.341 -4.497 1.00 0.00 N +ATOM 599 CA THR A 40 -8.454 -12.940 -4.382 1.00 0.00 C +ATOM 600 C THR A 40 -7.902 -12.250 -3.162 1.00 0.00 C +ATOM 601 O THR A 40 -8.040 -11.040 -3.043 1.00 0.00 O +ATOM 602 CB THR A 40 -10.014 -12.883 -4.300 1.00 0.00 C +ATOM 603 CG2 THR A 40 -10.552 -13.077 -5.695 1.00 0.00 C +ATOM 604 OG1 THR A 40 -10.459 -13.995 -3.470 1.00 0.00 O +ATOM 605 H THR A 40 -8.359 -15.089 -3.976 1.00 0.00 H +ATOM 606 HA THR A 40 -8.182 -12.245 -5.176 1.00 0.00 H +ATOM 607 HB THR A 40 -10.212 -11.913 -3.845 1.00 0.00 H +ATOM 608 HG1 THR A 40 -10.275 -14.856 -3.853 1.00 0.00 H +ATOM 609 HG21 THR A 40 -11.554 -13.486 -5.563 1.00 0.00 H +ATOM 610 HG22 THR A 40 -10.011 -13.864 -6.221 1.00 0.00 H +ATOM 611 HG23 THR A 40 -10.589 -12.109 -6.195 1.00 0.00 H +ATOM 612 N THR A 41 -7.214 -12.935 -2.209 1.00 0.00 N +ATOM 613 CA THR A 41 -6.585 -12.279 -1.080 1.00 0.00 C +ATOM 614 C THR A 41 -5.402 -11.408 -1.576 1.00 0.00 C +ATOM 615 O THR A 41 -4.373 -11.907 -2.065 1.00 0.00 O +ATOM 616 CB THR A 41 -6.323 -13.346 -0.071 1.00 0.00 C +ATOM 617 CG2 THR A 41 -5.459 -12.814 1.051 1.00 0.00 C +ATOM 618 OG1 THR A 41 -7.561 -13.698 0.557 1.00 0.00 O +ATOM 619 H THR A 41 -6.934 -13.876 -2.457 1.00 0.00 H +ATOM 620 HA THR A 41 -7.273 -11.522 -0.702 1.00 0.00 H +ATOM 621 HB THR A 41 -5.809 -14.170 -0.566 1.00 0.00 H +ATOM 622 HG1 THR A 41 -8.104 -14.299 0.041 1.00 0.00 H +ATOM 623 HG21 THR A 41 -5.682 -11.772 1.281 1.00 0.00 H +ATOM 624 HG22 THR A 41 -4.412 -13.011 0.821 1.00 0.00 H +ATOM 625 HG23 THR A 41 -5.610 -13.346 1.990 1.00 0.00 H +ATOM 626 N GLN A 42 -5.524 -10.097 -1.492 1.00 0.00 N +ATOM 627 CA GLN A 42 -4.546 -9.109 -2.015 1.00 0.00 C +ATOM 628 C GLN A 42 -3.245 -9.175 -1.193 1.00 0.00 C +ATOM 629 O GLN A 42 -2.198 -8.964 -1.791 1.00 0.00 O +ATOM 630 CB GLN A 42 -5.078 -7.729 -2.211 1.00 0.00 C +ATOM 631 CG GLN A 42 -4.062 -6.659 -2.717 1.00 0.00 C +ATOM 632 CD GLN A 42 -3.118 -7.095 -3.838 1.00 0.00 C +ATOM 633 NE2 GLN A 42 -3.563 -7.759 -4.837 1.00 0.00 N +ATOM 634 OE1 GLN A 42 -1.938 -6.832 -3.852 1.00 0.00 O +ATOM 635 H GLN A 42 -6.430 -9.775 -1.172 1.00 0.00 H +ATOM 636 HA GLN A 42 -4.124 -9.419 -2.971 1.00 0.00 H +ATOM 637 HB2 GLN A 42 -5.987 -7.805 -2.807 1.00 0.00 H +ATOM 638 HB3 GLN A 42 -5.407 -7.463 -1.206 1.00 0.00 H +ATOM 639 HG2 GLN A 42 -4.441 -5.688 -3.035 1.00 0.00 H +ATOM 640 HG3 GLN A 42 -3.415 -6.426 -1.871 1.00 0.00 H +ATOM 641 HE21 GLN A 42 -2.989 -7.807 -5.670 1.00 0.00 H +ATOM 642 HE22 GLN A 42 -4.563 -7.875 -4.945 1.00 0.00 H +ATOM 643 N ASN A 43 -3.264 -9.549 0.102 1.00 0.00 N +ATOM 644 CA ASN A 43 -2.026 -9.744 0.910 1.00 0.00 C +ATOM 645 C ASN A 43 -1.883 -11.193 1.339 1.00 0.00 C +ATOM 646 O ASN A 43 -2.592 -11.605 2.215 1.00 0.00 O +ATOM 647 CB ASN A 43 -2.155 -8.711 2.080 1.00 0.00 C +ATOM 648 CG ASN A 43 -0.859 -8.664 2.908 1.00 0.00 C +ATOM 649 ND2 ASN A 43 -0.717 -7.630 3.718 1.00 0.00 N +ATOM 650 OD1 ASN A 43 -0.010 -9.505 2.804 1.00 0.00 O +ATOM 651 H ASN A 43 -4.136 -9.758 0.574 1.00 0.00 H +ATOM 652 HA ASN A 43 -1.154 -9.400 0.355 1.00 0.00 H +ATOM 653 HB2 ASN A 43 -2.554 -7.727 1.832 1.00 0.00 H +ATOM 654 HB3 ASN A 43 -2.879 -9.112 2.789 1.00 0.00 H +ATOM 655 HD21 ASN A 43 -1.356 -6.846 3.776 1.00 0.00 H +ATOM 656 HD22 ASN A 43 0.182 -7.588 4.184 1.00 0.00 H +ATOM 657 N PRO A 44 -0.887 -11.960 0.771 1.00 0.00 N +ATOM 658 CA PRO A 44 -0.602 -13.340 1.185 1.00 0.00 C +ATOM 659 C PRO A 44 -0.404 -13.679 2.642 1.00 0.00 C +ATOM 660 O PRO A 44 -0.744 -14.820 2.950 1.00 0.00 O +ATOM 661 CB PRO A 44 0.783 -13.655 0.573 1.00 0.00 C +ATOM 662 CG PRO A 44 0.602 -12.999 -0.801 1.00 0.00 C +ATOM 663 CD PRO A 44 -0.131 -11.697 -0.467 1.00 0.00 C +ATOM 664 HA PRO A 44 -1.393 -13.978 0.791 1.00 0.00 H +ATOM 665 HB2 PRO A 44 1.574 -13.145 1.124 1.00 0.00 H +ATOM 666 HB3 PRO A 44 0.927 -14.735 0.573 1.00 0.00 H +ATOM 667 HG2 PRO A 44 1.605 -12.712 -1.117 1.00 0.00 H +ATOM 668 HG3 PRO A 44 0.034 -13.534 -1.561 1.00 0.00 H +ATOM 669 HD2 PRO A 44 0.602 -10.895 -0.314 1.00 0.00 H +ATOM 670 HD3 PRO A 44 -0.693 -11.397 -1.360 1.00 0.00 H +ATOM 671 N ARG A 45 -0.026 -12.648 3.426 1.00 0.00 N +ATOM 672 CA ARG A 45 -0.031 -12.806 4.836 1.00 0.00 C +ATOM 673 C ARG A 45 -1.301 -13.411 5.401 1.00 0.00 C +ATOM 674 O ARG A 45 -1.231 -14.147 6.393 1.00 0.00 O +ATOM 675 CB ARG A 45 0.126 -11.369 5.393 1.00 0.00 C +ATOM 676 CG ARG A 45 0.204 -11.301 6.951 1.00 0.00 C +ATOM 677 CD ARG A 45 0.244 -9.843 7.501 1.00 0.00 C +ATOM 678 NE ARG A 45 -0.180 -9.739 8.907 1.00 0.00 N +ATOM 679 CZ ARG A 45 -0.471 -8.712 9.634 1.00 0.00 C +ATOM 680 NH1 ARG A 45 -0.662 -7.539 9.170 1.00 0.00 N +ATOM 681 NH2 ARG A 45 -0.752 -8.916 10.914 1.00 0.00 N +ATOM 682 H ARG A 45 -0.006 -11.716 3.030 1.00 0.00 H +ATOM 683 HA ARG A 45 0.745 -13.495 5.169 1.00 0.00 H +ATOM 684 HB2 ARG A 45 1.008 -10.890 4.967 1.00 0.00 H +ATOM 685 HB3 ARG A 45 -0.773 -10.824 5.105 1.00 0.00 H +ATOM 686 HG2 ARG A 45 -0.695 -11.793 7.321 1.00 0.00 H +ATOM 687 HG3 ARG A 45 1.093 -11.874 7.213 1.00 0.00 H +ATOM 688 HD2 ARG A 45 1.238 -9.403 7.424 1.00 0.00 H +ATOM 689 HD3 ARG A 45 -0.488 -9.344 6.866 1.00 0.00 H +ATOM 690 HE ARG A 45 -0.519 -10.587 9.338 1.00 0.00 H +ATOM 691 HH11 ARG A 45 -0.652 -7.273 8.196 1.00 0.00 H +ATOM 692 HH12 ARG A 45 -0.990 -6.827 9.807 1.00 0.00 H +ATOM 693 HH21 ARG A 45 -0.601 -9.809 11.361 1.00 0.00 H +ATOM 694 HH22 ARG A 45 -1.234 -8.219 11.464 1.00 0.00 H +ATOM 695 N PHE A 46 -2.536 -13.042 4.933 1.00 0.00 N +ATOM 696 CA PHE A 46 -3.716 -13.526 5.595 1.00 0.00 C +ATOM 697 C PHE A 46 -4.099 -15.032 5.202 1.00 0.00 C +ATOM 698 O PHE A 46 -4.958 -15.463 5.855 1.00 0.00 O +ATOM 699 CB PHE A 46 -4.805 -12.462 5.278 1.00 0.00 C +ATOM 700 CG PHE A 46 -4.481 -11.068 5.983 1.00 0.00 C +ATOM 701 CD1 PHE A 46 -4.202 -11.034 7.366 1.00 0.00 C +ATOM 702 CD2 PHE A 46 -4.704 -9.855 5.260 1.00 0.00 C +ATOM 703 CE1 PHE A 46 -3.804 -9.764 7.882 1.00 0.00 C +ATOM 704 CE2 PHE A 46 -4.362 -8.597 5.756 1.00 0.00 C +ATOM 705 CZ PHE A 46 -4.003 -8.528 7.184 1.00 0.00 C +ATOM 706 H PHE A 46 -2.575 -12.581 4.032 1.00 0.00 H +ATOM 707 HA PHE A 46 -3.495 -13.583 6.661 1.00 0.00 H +ATOM 708 HB2 PHE A 46 -4.879 -12.305 4.202 1.00 0.00 H +ATOM 709 HB3 PHE A 46 -5.754 -12.837 5.660 1.00 0.00 H +ATOM 710 HD1 PHE A 46 -4.077 -11.938 7.943 1.00 0.00 H +ATOM 711 HD2 PHE A 46 -5.227 -9.956 4.320 1.00 0.00 H +ATOM 712 HE1 PHE A 46 -3.679 -9.630 8.946 1.00 0.00 H +ATOM 713 HE2 PHE A 46 -4.546 -7.655 5.261 1.00 0.00 H +ATOM 714 HZ PHE A 46 -3.869 -7.549 7.619 1.00 0.00 H +ATOM 715 N LEU A 47 -3.410 -15.764 4.378 1.00 0.00 N +ATOM 716 CA LEU A 47 -3.451 -17.218 4.278 1.00 0.00 C +ATOM 717 C LEU A 47 -2.898 -17.978 5.556 1.00 0.00 C +ATOM 718 O LEU A 47 -3.072 -19.135 5.843 1.00 0.00 O +ATOM 719 CB LEU A 47 -2.689 -17.811 3.017 1.00 0.00 C +ATOM 720 CG LEU A 47 -3.393 -17.721 1.684 1.00 0.00 C +ATOM 721 CD1 LEU A 47 -3.095 -16.310 0.913 1.00 0.00 C +ATOM 722 CD2 LEU A 47 -2.931 -18.816 0.783 1.00 0.00 C +ATOM 723 H LEU A 47 -2.682 -15.278 3.868 1.00 0.00 H +ATOM 724 HA LEU A 47 -4.493 -17.522 4.182 1.00 0.00 H +ATOM 725 HB2 LEU A 47 -1.750 -17.258 3.010 1.00 0.00 H +ATOM 726 HB3 LEU A 47 -2.470 -18.857 3.231 1.00 0.00 H +ATOM 727 HG LEU A 47 -4.473 -17.830 1.780 1.00 0.00 H +ATOM 728 HD11 LEU A 47 -3.504 -16.363 -0.096 1.00 0.00 H +ATOM 729 HD12 LEU A 47 -2.018 -16.144 0.946 1.00 0.00 H +ATOM 730 HD13 LEU A 47 -3.598 -15.532 1.488 1.00 0.00 H +ATOM 731 HD21 LEU A 47 -3.641 -18.841 -0.044 1.00 0.00 H +ATOM 732 HD22 LEU A 47 -1.880 -18.699 0.518 1.00 0.00 H +ATOM 733 HD23 LEU A 47 -2.920 -19.738 1.364 1.00 0.00 H +ATOM 734 N SER A 48 -2.246 -17.255 6.449 1.00 0.00 N +ATOM 735 CA SER A 48 -1.902 -17.666 7.807 1.00 0.00 C +ATOM 736 C SER A 48 -3.149 -17.809 8.751 1.00 0.00 C +ATOM 737 O SER A 48 -3.008 -18.294 9.866 1.00 0.00 O +ATOM 738 CB SER A 48 -0.940 -16.720 8.511 1.00 0.00 C +ATOM 739 OG SER A 48 -1.603 -15.456 8.704 1.00 0.00 O +ATOM 740 H SER A 48 -1.728 -16.451 6.116 1.00 0.00 H +ATOM 741 HA SER A 48 -1.475 -18.669 7.783 1.00 0.00 H +ATOM 742 HB2 SER A 48 -0.731 -17.076 9.520 1.00 0.00 H +ATOM 743 HB3 SER A 48 -0.017 -16.561 7.953 1.00 0.00 H +ATOM 744 HG SER A 48 -1.597 -14.893 7.926 1.00 0.00 H +ATOM 745 N SER A 49 -4.375 -17.406 8.329 1.00 0.00 N +ATOM 746 CA SER A 49 -5.572 -17.403 9.163 1.00 0.00 C +ATOM 747 C SER A 49 -6.858 -17.810 8.441 1.00 0.00 C +ATOM 748 O SER A 49 -7.066 -17.662 7.244 1.00 0.00 O +ATOM 749 CB SER A 49 -5.732 -15.990 9.814 1.00 0.00 C +ATOM 750 OG SER A 49 -6.784 -15.898 10.629 1.00 0.00 O +ATOM 751 H SER A 49 -4.388 -16.745 7.561 1.00 0.00 H +ATOM 752 HA SER A 49 -5.526 -18.243 9.857 1.00 0.00 H +ATOM 753 HB2 SER A 49 -4.886 -15.781 10.469 1.00 0.00 H +ATOM 754 HB3 SER A 49 -5.648 -15.225 9.041 1.00 0.00 H +ATOM 755 HG SER A 49 -6.746 -14.948 10.761 1.00 0.00 H +ATOM 756 N SER A 50 -7.935 -18.231 9.183 1.00 0.00 N +ATOM 757 CA SER A 50 -9.298 -18.450 8.648 1.00 0.00 C +ATOM 758 C SER A 50 -10.057 -17.179 8.360 1.00 0.00 C +ATOM 759 O SER A 50 -11.237 -17.167 8.162 1.00 0.00 O +ATOM 760 CB SER A 50 -10.047 -19.348 9.604 1.00 0.00 C +ATOM 761 OG SER A 50 -9.931 -18.784 10.939 1.00 0.00 O +ATOM 762 H SER A 50 -7.721 -18.501 10.136 1.00 0.00 H +ATOM 763 HA SER A 50 -9.284 -19.009 7.712 1.00 0.00 H +ATOM 764 HB2 SER A 50 -11.098 -19.385 9.318 1.00 0.00 H +ATOM 765 HB3 SER A 50 -9.642 -20.360 9.626 1.00 0.00 H +ATOM 766 HG SER A 50 -10.140 -19.396 11.649 1.00 0.00 H +ATOM 767 N THR A 51 -9.366 -16.035 8.492 1.00 0.00 N +ATOM 768 CA THR A 51 -10.049 -14.708 8.438 1.00 0.00 C +ATOM 769 C THR A 51 -10.454 -14.293 7.048 1.00 0.00 C +ATOM 770 O THR A 51 -11.417 -13.567 6.876 1.00 0.00 O +ATOM 771 CB THR A 51 -9.216 -13.524 8.984 1.00 0.00 C +ATOM 772 CG2 THR A 51 -9.243 -13.480 10.553 1.00 0.00 C +ATOM 773 OG1 THR A 51 -7.853 -13.557 8.437 1.00 0.00 O +ATOM 774 H THR A 51 -8.472 -16.110 8.961 1.00 0.00 H +ATOM 775 HA THR A 51 -11.017 -14.763 8.937 1.00 0.00 H +ATOM 776 HB THR A 51 -9.734 -12.593 8.754 1.00 0.00 H +ATOM 777 HG1 THR A 51 -7.731 -12.672 8.087 1.00 0.00 H +ATOM 778 HG21 THR A 51 -8.715 -14.368 10.901 1.00 0.00 H +ATOM 779 HG22 THR A 51 -10.289 -13.521 10.855 1.00 0.00 H +ATOM 780 HG23 THR A 51 -8.712 -12.612 10.944 1.00 0.00 H +ATOM 781 N ARG A 52 -9.797 -14.868 6.046 1.00 0.00 N +ATOM 782 CA ARG A 52 -10.173 -14.764 4.638 1.00 0.00 C +ATOM 783 C ARG A 52 -11.385 -15.617 4.187 1.00 0.00 C +ATOM 784 O ARG A 52 -11.676 -15.651 2.997 1.00 0.00 O +ATOM 785 CB ARG A 52 -8.955 -14.853 3.677 1.00 0.00 C +ATOM 786 CG ARG A 52 -8.114 -16.130 3.758 1.00 0.00 C +ATOM 787 CD ARG A 52 -8.629 -17.077 2.684 1.00 0.00 C +ATOM 788 NE ARG A 52 -7.676 -18.162 2.367 1.00 0.00 N +ATOM 789 CZ ARG A 52 -7.162 -19.044 3.287 1.00 0.00 C +ATOM 790 NH1 ARG A 52 -7.483 -19.074 4.617 1.00 0.00 N +ATOM 791 NH2 ARG A 52 -6.296 -19.898 2.934 1.00 0.00 N +ATOM 792 H ARG A 52 -9.140 -15.608 6.261 1.00 0.00 H +ATOM 793 HA ARG A 52 -10.517 -13.732 4.573 1.00 0.00 H +ATOM 794 HB2 ARG A 52 -9.185 -14.735 2.618 1.00 0.00 H +ATOM 795 HB3 ARG A 52 -8.308 -14.070 4.071 1.00 0.00 H +ATOM 796 HG2 ARG A 52 -7.068 -15.940 3.517 1.00 0.00 H +ATOM 797 HG3 ARG A 52 -8.308 -16.582 4.731 1.00 0.00 H +ATOM 798 HD2 ARG A 52 -9.632 -17.459 2.869 1.00 0.00 H +ATOM 799 HD3 ARG A 52 -8.750 -16.559 1.733 1.00 0.00 H +ATOM 800 HE ARG A 52 -7.375 -18.308 1.414 1.00 0.00 H +ATOM 801 HH11 ARG A 52 -8.213 -18.449 4.926 1.00 0.00 H +ATOM 802 HH12 ARG A 52 -6.821 -19.523 5.235 1.00 0.00 H +ATOM 803 HH21 ARG A 52 -6.302 -19.971 1.927 1.00 0.00 H +ATOM 804 HH22 ARG A 52 -6.166 -20.710 3.521 1.00 0.00 H +ATOM 805 N ASN A 53 -12.057 -16.298 5.108 1.00 0.00 N +ATOM 806 CA ASN A 53 -13.023 -17.357 4.777 1.00 0.00 C +ATOM 807 C ASN A 53 -14.494 -16.948 5.140 1.00 0.00 C +ATOM 808 O ASN A 53 -15.009 -17.463 6.106 1.00 0.00 O +ATOM 809 CB ASN A 53 -12.648 -18.740 5.346 1.00 0.00 C +ATOM 810 CG ASN A 53 -11.203 -19.057 4.860 1.00 0.00 C +ATOM 811 ND2 ASN A 53 -10.953 -20.219 4.244 1.00 0.00 N +ATOM 812 OD1 ASN A 53 -10.258 -18.282 5.069 1.00 0.00 O +ATOM 813 H ASN A 53 -11.927 -16.093 6.092 1.00 0.00 H +ATOM 814 HA ASN A 53 -13.059 -17.491 3.696 1.00 0.00 H +ATOM 815 HB2 ASN A 53 -12.659 -18.618 6.429 1.00 0.00 H +ATOM 816 HB3 ASN A 53 -13.360 -19.516 5.066 1.00 0.00 H +ATOM 817 HD21 ASN A 53 -11.653 -20.940 4.368 1.00 0.00 H +ATOM 818 HD22 ASN A 53 -10.021 -20.564 4.047 1.00 0.00 H +ATOM 819 N PRO A 54 -15.212 -16.117 4.380 1.00 0.00 N +ATOM 820 CA PRO A 54 -16.651 -15.917 4.456 1.00 0.00 C +ATOM 821 C PRO A 54 -17.286 -17.216 4.136 1.00 0.00 C +ATOM 822 O PRO A 54 -16.816 -18.042 3.421 1.00 0.00 O +ATOM 823 CB PRO A 54 -16.901 -14.854 3.366 1.00 0.00 C +ATOM 824 CG PRO A 54 -15.913 -15.135 2.289 1.00 0.00 C +ATOM 825 CD PRO A 54 -14.738 -15.442 3.158 1.00 0.00 C +ATOM 826 HA PRO A 54 -16.741 -15.495 5.457 1.00 0.00 H +ATOM 827 HB2 PRO A 54 -17.919 -14.878 2.978 1.00 0.00 H +ATOM 828 HB3 PRO A 54 -16.592 -13.850 3.656 1.00 0.00 H +ATOM 829 HG2 PRO A 54 -16.168 -15.968 1.633 1.00 0.00 H +ATOM 830 HG3 PRO A 54 -15.796 -14.174 1.787 1.00 0.00 H +ATOM 831 HD2 PRO A 54 -14.121 -16.077 2.511 1.00 0.00 H +ATOM 832 HD3 PRO A 54 -14.182 -14.542 3.447 1.00 0.00 H +ATOM 833 N PHE A 55 -18.416 -17.413 4.764 1.00 0.00 N +ATOM 834 CA PHE A 55 -19.321 -18.578 4.599 1.00 0.00 C +ATOM 835 C PHE A 55 -20.057 -18.619 3.250 1.00 0.00 C +ATOM 836 O PHE A 55 -20.678 -19.586 2.856 1.00 0.00 O +ATOM 837 CB PHE A 55 -20.358 -18.754 5.743 1.00 0.00 C +ATOM 838 CG PHE A 55 -21.388 -17.780 5.884 1.00 0.00 C +ATOM 839 CD1 PHE A 55 -22.501 -17.792 5.037 1.00 0.00 C +ATOM 840 CD2 PHE A 55 -21.142 -16.623 6.683 1.00 0.00 C +ATOM 841 CE1 PHE A 55 -23.440 -16.682 5.052 1.00 0.00 C +ATOM 842 CE2 PHE A 55 -22.053 -15.552 6.670 1.00 0.00 C +ATOM 843 CZ PHE A 55 -23.208 -15.600 5.886 1.00 0.00 C +ATOM 844 H PHE A 55 -18.730 -16.643 5.342 1.00 0.00 H +ATOM 845 HA PHE A 55 -18.700 -19.472 4.653 1.00 0.00 H +ATOM 846 HB2 PHE A 55 -20.782 -19.739 5.549 1.00 0.00 H +ATOM 847 HB3 PHE A 55 -19.857 -18.897 6.701 1.00 0.00 H +ATOM 848 HD1 PHE A 55 -22.594 -18.703 4.464 1.00 0.00 H +ATOM 849 HD2 PHE A 55 -20.182 -16.408 7.128 1.00 0.00 H +ATOM 850 HE1 PHE A 55 -24.346 -16.802 4.476 1.00 0.00 H +ATOM 851 HE2 PHE A 55 -21.694 -14.666 7.174 1.00 0.00 H +ATOM 852 HZ PHE A 55 -23.948 -14.822 6.003 1.00 0.00 H +ATOM 853 N ALA A 56 -20.206 -17.462 2.637 1.00 0.00 N +ATOM 854 CA ALA A 56 -20.900 -17.342 1.293 1.00 0.00 C +ATOM 855 C ALA A 56 -20.397 -16.094 0.444 1.00 0.00 C +ATOM 856 O ALA A 56 -19.715 -15.215 0.967 1.00 0.00 O +ATOM 857 CB ALA A 56 -22.374 -17.287 1.591 1.00 0.00 C +ATOM 858 H ALA A 56 -19.545 -16.737 2.888 1.00 0.00 H +ATOM 859 HA ALA A 56 -20.726 -18.238 0.699 1.00 0.00 H +ATOM 860 HB1 ALA A 56 -22.793 -18.271 1.803 1.00 0.00 H +ATOM 861 HB2 ALA A 56 -22.926 -16.876 0.746 1.00 0.00 H +ATOM 862 HB3 ALA A 56 -22.514 -16.510 2.343 1.00 0.00 H +ATOM 863 N ILE A 57 -20.648 -16.003 -0.869 1.00 0.00 N +ATOM 864 CA ILE A 57 -20.387 -14.927 -1.839 1.00 0.00 C +ATOM 865 C ILE A 57 -21.700 -14.791 -2.710 1.00 0.00 C +ATOM 866 O ILE A 57 -22.213 -15.809 -3.132 1.00 0.00 O +ATOM 867 CB ILE A 57 -19.143 -15.260 -2.714 1.00 0.00 C +ATOM 868 CG1 ILE A 57 -17.756 -15.120 -2.014 1.00 0.00 C +ATOM 869 CG2 ILE A 57 -19.021 -14.262 -3.926 1.00 0.00 C +ATOM 870 CD1 ILE A 57 -16.626 -15.856 -2.766 1.00 0.00 C +ATOM 871 H ILE A 57 -21.096 -16.820 -1.266 1.00 0.00 H +ATOM 872 HA ILE A 57 -20.146 -13.988 -1.341 1.00 0.00 H +ATOM 873 HB ILE A 57 -19.262 -16.275 -3.091 1.00 0.00 H +ATOM 874 HG12 ILE A 57 -17.513 -14.087 -1.766 1.00 0.00 H +ATOM 875 HG13 ILE A 57 -17.771 -15.543 -1.009 1.00 0.00 H +ATOM 876 HG21 ILE A 57 -19.107 -13.281 -3.457 1.00 0.00 H +ATOM 877 HG22 ILE A 57 -19.825 -14.494 -4.624 1.00 0.00 H +ATOM 878 HG23 ILE A 57 -18.082 -14.341 -4.473 1.00 0.00 H +ATOM 879 HD11 ILE A 57 -16.772 -16.931 -2.662 1.00 0.00 H +ATOM 880 HD12 ILE A 57 -15.637 -15.523 -2.451 1.00 0.00 H +ATOM 881 HD13 ILE A 57 -16.624 -15.520 -3.802 1.00 0.00 H +ATOM 882 N ILE A 58 -22.173 -13.538 -2.908 1.00 0.00 N +ATOM 883 CA ILE A 58 -23.425 -13.207 -3.706 1.00 0.00 C +ATOM 884 C ILE A 58 -23.096 -12.157 -4.766 1.00 0.00 C +ATOM 885 O ILE A 58 -22.398 -11.203 -4.474 1.00 0.00 O +ATOM 886 CB ILE A 58 -24.549 -12.758 -2.746 1.00 0.00 C +ATOM 887 CG1 ILE A 58 -25.115 -13.838 -1.848 1.00 0.00 C +ATOM 888 CG2 ILE A 58 -25.777 -12.154 -3.480 1.00 0.00 C +ATOM 889 CD1 ILE A 58 -24.551 -14.020 -0.477 1.00 0.00 C +ATOM 890 H ILE A 58 -21.846 -12.719 -2.410 1.00 0.00 H +ATOM 891 HA ILE A 58 -23.795 -14.161 -4.082 1.00 0.00 H +ATOM 892 HB ILE A 58 -24.234 -11.957 -2.077 1.00 0.00 H +ATOM 893 HG12 ILE A 58 -26.176 -13.700 -1.642 1.00 0.00 H +ATOM 894 HG13 ILE A 58 -25.099 -14.753 -2.440 1.00 0.00 H +ATOM 895 HG21 ILE A 58 -25.537 -11.441 -4.269 1.00 0.00 H +ATOM 896 HG22 ILE A 58 -26.522 -11.767 -2.785 1.00 0.00 H +ATOM 897 HG23 ILE A 58 -26.192 -13.090 -3.853 1.00 0.00 H +ATOM 898 HD11 ILE A 58 -25.169 -14.807 -0.046 1.00 0.00 H +ATOM 899 HD12 ILE A 58 -24.805 -13.142 0.117 1.00 0.00 H +ATOM 900 HD13 ILE A 58 -23.548 -14.445 -0.519 1.00 0.00 H +ATOM 901 N THR A 59 -23.515 -12.324 -5.998 1.00 0.00 N +ATOM 902 CA THR A 59 -23.221 -11.405 -7.172 1.00 0.00 C +ATOM 903 C THR A 59 -24.517 -10.704 -7.515 1.00 0.00 C +ATOM 904 O THR A 59 -25.462 -11.410 -7.929 1.00 0.00 O +ATOM 905 CB THR A 59 -22.599 -12.246 -8.255 1.00 0.00 C +ATOM 906 CG2 THR A 59 -22.264 -11.410 -9.491 1.00 0.00 C +ATOM 907 OG1 THR A 59 -21.484 -12.867 -7.825 1.00 0.00 O +ATOM 908 H THR A 59 -23.991 -13.201 -6.173 1.00 0.00 H +ATOM 909 HA THR A 59 -22.464 -10.668 -6.905 1.00 0.00 H +ATOM 910 HB THR A 59 -23.294 -13.024 -8.567 1.00 0.00 H +ATOM 911 HG1 THR A 59 -21.653 -13.415 -7.055 1.00 0.00 H +ATOM 912 HG21 THR A 59 -21.660 -10.546 -9.214 1.00 0.00 H +ATOM 913 HG22 THR A 59 -23.133 -11.001 -10.006 1.00 0.00 H +ATOM 914 HG23 THR A 59 -21.614 -11.962 -10.170 1.00 0.00 H +ATOM 915 N PRO A 60 -24.559 -9.339 -7.559 1.00 0.00 N +ATOM 916 CA PRO A 60 -25.775 -8.757 -7.988 1.00 0.00 C +ATOM 917 C PRO A 60 -25.942 -8.633 -9.514 1.00 0.00 C +ATOM 918 O PRO A 60 -25.727 -7.641 -10.123 1.00 0.00 O +ATOM 919 CB PRO A 60 -25.861 -7.392 -7.204 1.00 0.00 C +ATOM 920 CG PRO A 60 -24.401 -6.933 -7.100 1.00 0.00 C +ATOM 921 CD PRO A 60 -23.608 -8.299 -7.049 1.00 0.00 C +ATOM 922 HA PRO A 60 -26.580 -9.371 -7.584 1.00 0.00 H +ATOM 923 HB2 PRO A 60 -26.462 -6.659 -7.743 1.00 0.00 H +ATOM 924 HB3 PRO A 60 -26.272 -7.492 -6.200 1.00 0.00 H +ATOM 925 HG2 PRO A 60 -24.101 -6.432 -8.021 1.00 0.00 H +ATOM 926 HG3 PRO A 60 -24.050 -6.274 -6.306 1.00 0.00 H +ATOM 927 HD2 PRO A 60 -22.687 -8.298 -7.644 1.00 0.00 H +ATOM 928 HD3 PRO A 60 -23.271 -8.346 -6.006 1.00 0.00 H +ATOM 929 N LEU A 61 -26.239 -9.794 -10.172 1.00 0.00 N +ATOM 930 CA LEU A 61 -26.350 -9.983 -11.672 1.00 0.00 C +ATOM 931 C LEU A 61 -27.444 -9.071 -12.240 1.00 0.00 C +ATOM 932 O LEU A 61 -27.160 -8.261 -13.086 1.00 0.00 O +ATOM 933 CB LEU A 61 -26.539 -11.465 -11.962 1.00 0.00 C +ATOM 934 CG LEU A 61 -25.310 -12.352 -11.833 1.00 0.00 C +ATOM 935 CD1 LEU A 61 -25.667 -13.844 -11.433 1.00 0.00 C +ATOM 936 CD2 LEU A 61 -24.585 -12.313 -13.209 1.00 0.00 C +ATOM 937 H LEU A 61 -26.313 -10.641 -9.621 1.00 0.00 H +ATOM 938 HA LEU A 61 -25.388 -9.688 -12.089 1.00 0.00 H +ATOM 939 HB2 LEU A 61 -27.224 -11.905 -11.237 1.00 0.00 H +ATOM 940 HB3 LEU A 61 -27.096 -11.539 -12.896 1.00 0.00 H +ATOM 941 HG LEU A 61 -24.637 -11.948 -11.077 1.00 0.00 H +ATOM 942 HD11 LEU A 61 -26.487 -13.810 -10.715 1.00 0.00 H +ATOM 943 HD12 LEU A 61 -24.775 -14.358 -11.076 1.00 0.00 H +ATOM 944 HD13 LEU A 61 -26.205 -14.332 -12.246 1.00 0.00 H +ATOM 945 HD21 LEU A 61 -23.947 -11.447 -13.387 1.00 0.00 H +ATOM 946 HD22 LEU A 61 -23.909 -13.165 -13.272 1.00 0.00 H +ATOM 947 HD23 LEU A 61 -25.257 -12.412 -14.060 1.00 0.00 H +ATOM 948 N HID A 62 -28.621 -8.958 -11.544 1.00 0.00 N +ATOM 949 CA HID A 62 -29.436 -7.684 -11.587 1.00 0.00 C +ATOM 950 C HID A 62 -29.220 -6.880 -10.227 1.00 0.00 C +ATOM 951 O HID A 62 -29.022 -7.504 -9.205 1.00 0.00 O +ATOM 952 CB HID A 62 -30.922 -8.043 -11.744 1.00 0.00 C +ATOM 953 CG HID A 62 -31.286 -8.401 -13.207 1.00 0.00 C +ATOM 954 CD2 HID A 62 -30.978 -7.633 -14.300 1.00 0.00 C +ATOM 955 ND1 HID A 62 -32.056 -9.438 -13.690 1.00 0.00 N +ATOM 956 CE1 HID A 62 -32.188 -9.393 -15.008 1.00 0.00 C +ATOM 957 NE2 HID A 62 -31.546 -8.281 -15.416 1.00 0.00 N +ATOM 958 H HID A 62 -28.888 -9.649 -10.854 1.00 0.00 H +ATOM 959 HA HID A 62 -29.112 -6.990 -12.362 1.00 0.00 H +ATOM 960 HB2 HID A 62 -31.185 -8.868 -11.081 1.00 0.00 H +ATOM 961 HB3 HID A 62 -31.500 -7.170 -11.441 1.00 0.00 H +ATOM 962 HD1 HID A 62 -32.414 -10.169 -13.092 1.00 0.00 H +ATOM 963 HD2 HID A 62 -30.364 -6.747 -14.236 1.00 0.00 H +ATOM 964 HE1 HID A 62 -32.669 -10.121 -15.645 1.00 0.00 H +ATOM 965 N ALA A 63 -29.275 -5.523 -10.193 1.00 0.00 N +ATOM 966 CA ALA A 63 -29.220 -4.786 -8.951 1.00 0.00 C +ATOM 967 C ALA A 63 -30.421 -5.133 -7.997 1.00 0.00 C +ATOM 968 O ALA A 63 -30.445 -4.737 -6.820 1.00 0.00 O +ATOM 969 CB ALA A 63 -28.994 -3.316 -9.318 1.00 0.00 C +ATOM 970 H ALA A 63 -29.500 -5.031 -11.049 1.00 0.00 H +ATOM 971 HA ALA A 63 -28.339 -5.108 -8.396 1.00 0.00 H +ATOM 972 HB1 ALA A 63 -28.051 -3.224 -9.857 1.00 0.00 H +ATOM 973 HB2 ALA A 63 -29.052 -2.698 -8.423 1.00 0.00 H +ATOM 974 HB3 ALA A 63 -29.736 -3.059 -10.074 1.00 0.00 H +ATOM 975 N SER A 64 -31.465 -5.747 -8.417 1.00 0.00 N +ATOM 976 CA SER A 64 -32.598 -6.141 -7.624 1.00 0.00 C +ATOM 977 C SER A 64 -32.147 -7.157 -6.514 1.00 0.00 C +ATOM 978 O SER A 64 -32.682 -7.178 -5.452 1.00 0.00 O +ATOM 979 CB SER A 64 -33.778 -6.784 -8.434 1.00 0.00 C +ATOM 980 OG SER A 64 -34.343 -5.792 -9.290 1.00 0.00 O +ATOM 981 H SER A 64 -31.473 -6.086 -9.371 1.00 0.00 H +ATOM 982 HA SER A 64 -33.084 -5.308 -7.116 1.00 0.00 H +ATOM 983 HB2 SER A 64 -33.355 -7.605 -9.012 1.00 0.00 H +ATOM 984 HB3 SER A 64 -34.581 -7.017 -7.735 1.00 0.00 H +ATOM 985 HG SER A 64 -33.630 -5.576 -9.896 1.00 0.00 H +ATOM 986 N HID A 65 -31.018 -7.812 -6.721 1.00 0.00 N +ATOM 987 CA HID A 65 -30.503 -8.820 -5.746 1.00 0.00 C +ATOM 988 C HID A 65 -29.901 -8.270 -4.364 1.00 0.00 C +ATOM 989 O HID A 65 -29.848 -8.978 -3.394 1.00 0.00 O +ATOM 990 CB HID A 65 -29.386 -9.571 -6.426 1.00 0.00 C +ATOM 991 CG HID A 65 -29.772 -10.328 -7.649 1.00 0.00 C +ATOM 992 CD2 HID A 65 -28.889 -10.726 -8.659 1.00 0.00 C +ATOM 993 ND1 HID A 65 -31.036 -10.432 -8.196 1.00 0.00 N +ATOM 994 CE1 HID A 65 -30.896 -11.048 -9.355 1.00 0.00 C +ATOM 995 NE2 HID A 65 -29.638 -11.357 -9.650 1.00 0.00 N +ATOM 996 H HID A 65 -30.434 -7.735 -7.546 1.00 0.00 H +ATOM 997 HA HID A 65 -31.223 -9.556 -5.388 1.00 0.00 H +ATOM 998 HB2 HID A 65 -28.662 -8.833 -6.771 1.00 0.00 H +ATOM 999 HB3 HID A 65 -28.895 -10.113 -5.617 1.00 0.00 H +ATOM 1000 HD1 HID A 65 -31.946 -10.454 -7.759 1.00 0.00 H +ATOM 1001 HD2 HID A 65 -27.822 -10.834 -8.535 1.00 0.00 H +ATOM 1002 HE1 HID A 65 -31.784 -11.295 -9.918 1.00 0.00 H +ATOM 1003 N ILE A 66 -29.555 -6.929 -4.346 1.00 0.00 N +ATOM 1004 CA ILE A 66 -28.962 -6.271 -3.133 1.00 0.00 C +ATOM 1005 C ILE A 66 -30.149 -6.223 -2.211 1.00 0.00 C +ATOM 1006 O ILE A 66 -29.984 -6.663 -1.101 1.00 0.00 O +ATOM 1007 CB ILE A 66 -28.369 -4.894 -3.447 1.00 0.00 C +ATOM 1008 CG1 ILE A 66 -27.164 -4.983 -4.477 1.00 0.00 C +ATOM 1009 CG2 ILE A 66 -27.875 -4.164 -2.147 1.00 0.00 C +ATOM 1010 CD1 ILE A 66 -27.523 -4.736 -5.946 1.00 0.00 C +ATOM 1011 H ILE A 66 -29.709 -6.397 -5.194 1.00 0.00 H +ATOM 1012 HA ILE A 66 -28.248 -7.011 -2.772 1.00 0.00 H +ATOM 1013 HB ILE A 66 -29.172 -4.256 -3.817 1.00 0.00 H +ATOM 1014 HG12 ILE A 66 -26.317 -4.361 -4.190 1.00 0.00 H +ATOM 1015 HG13 ILE A 66 -26.627 -5.932 -4.469 1.00 0.00 H +ATOM 1016 HG21 ILE A 66 -27.252 -4.810 -1.529 1.00 0.00 H +ATOM 1017 HG22 ILE A 66 -28.753 -3.954 -1.536 1.00 0.00 H +ATOM 1018 HG23 ILE A 66 -27.295 -3.288 -2.439 1.00 0.00 H +ATOM 1019 HD11 ILE A 66 -26.654 -4.523 -6.568 1.00 0.00 H +ATOM 1020 HD12 ILE A 66 -28.146 -3.849 -6.065 1.00 0.00 H +ATOM 1021 HD13 ILE A 66 -27.870 -5.700 -6.317 1.00 0.00 H +ATOM 1022 N GLN A 67 -31.371 -5.779 -2.613 1.00 0.00 N +ATOM 1023 CA GLN A 67 -32.552 -5.622 -1.754 1.00 0.00 C +ATOM 1024 C GLN A 67 -32.908 -6.922 -1.188 1.00 0.00 C +ATOM 1025 O GLN A 67 -33.269 -6.915 0.014 1.00 0.00 O +ATOM 1026 CB GLN A 67 -33.687 -5.035 -2.686 1.00 0.00 C +ATOM 1027 CG GLN A 67 -33.464 -3.560 -3.005 1.00 0.00 C +ATOM 1028 CD GLN A 67 -33.690 -2.695 -1.805 1.00 0.00 C +ATOM 1029 NE2 GLN A 67 -33.688 -1.402 -2.101 1.00 0.00 N +ATOM 1030 OE1 GLN A 67 -33.970 -3.039 -0.674 1.00 0.00 O +ATOM 1031 H GLN A 67 -31.491 -5.383 -3.538 1.00 0.00 H +ATOM 1032 HA GLN A 67 -32.350 -4.884 -0.977 1.00 0.00 H +ATOM 1033 HB2 GLN A 67 -33.635 -5.593 -3.620 1.00 0.00 H +ATOM 1034 HB3 GLN A 67 -34.670 -5.230 -2.256 1.00 0.00 H +ATOM 1035 HG2 GLN A 67 -32.507 -3.258 -3.431 1.00 0.00 H +ATOM 1036 HG3 GLN A 67 -34.263 -3.176 -3.638 1.00 0.00 H +ATOM 1037 HE21 GLN A 67 -33.569 -0.700 -1.380 1.00 0.00 H +ATOM 1038 HE22 GLN A 67 -33.810 -1.232 -3.092 1.00 0.00 H +ATOM 1039 N ALA A 68 -32.854 -8.077 -1.852 1.00 0.00 N +ATOM 1040 CA ALA A 68 -33.176 -9.352 -1.381 1.00 0.00 C +ATOM 1041 C ALA A 68 -32.194 -9.807 -0.392 1.00 0.00 C +ATOM 1042 O ALA A 68 -32.553 -10.337 0.623 1.00 0.00 O +ATOM 1043 CB ALA A 68 -33.238 -10.397 -2.554 1.00 0.00 C +ATOM 1044 H ALA A 68 -32.577 -8.093 -2.826 1.00 0.00 H +ATOM 1045 HA ALA A 68 -34.143 -9.284 -0.883 1.00 0.00 H +ATOM 1046 HB1 ALA A 68 -33.975 -10.087 -3.294 1.00 0.00 H +ATOM 1047 HB2 ALA A 68 -33.600 -11.344 -2.153 1.00 0.00 H +ATOM 1048 HB3 ALA A 68 -32.261 -10.502 -3.026 1.00 0.00 H +ATOM 1049 N ALA A 69 -30.929 -9.532 -0.598 1.00 0.00 N +ATOM 1050 CA ALA A 69 -29.903 -9.921 0.387 1.00 0.00 C +ATOM 1051 C ALA A 69 -29.958 -9.095 1.657 1.00 0.00 C +ATOM 1052 O ALA A 69 -29.728 -9.670 2.668 1.00 0.00 O +ATOM 1053 CB ALA A 69 -28.541 -9.692 -0.414 1.00 0.00 C +ATOM 1054 H ALA A 69 -30.532 -9.178 -1.460 1.00 0.00 H +ATOM 1055 HA ALA A 69 -29.968 -10.981 0.631 1.00 0.00 H +ATOM 1056 HB1 ALA A 69 -28.541 -10.159 -1.399 1.00 0.00 H +ATOM 1057 HB2 ALA A 69 -27.692 -10.178 0.067 1.00 0.00 H +ATOM 1058 HB3 ALA A 69 -28.279 -8.644 -0.561 1.00 0.00 H +ATOM 1059 N LEU A 70 -30.368 -7.837 1.577 1.00 0.00 N +ATOM 1060 CA LEU A 70 -30.561 -6.972 2.719 1.00 0.00 C +ATOM 1061 C LEU A 70 -31.618 -7.537 3.687 1.00 0.00 C +ATOM 1062 O LEU A 70 -31.352 -7.833 4.795 1.00 0.00 O +ATOM 1063 CB LEU A 70 -30.664 -5.441 2.348 1.00 0.00 C +ATOM 1064 CG LEU A 70 -29.397 -4.977 1.732 1.00 0.00 C +ATOM 1065 CD1 LEU A 70 -29.597 -3.472 1.428 1.00 0.00 C +ATOM 1066 CD2 LEU A 70 -28.119 -5.038 2.575 1.00 0.00 C +ATOM 1067 H LEU A 70 -30.460 -7.428 0.655 1.00 0.00 H +ATOM 1068 HA LEU A 70 -29.688 -7.093 3.360 1.00 0.00 H +ATOM 1069 HB2 LEU A 70 -31.444 -5.136 1.650 1.00 0.00 H +ATOM 1070 HB3 LEU A 70 -30.881 -4.879 3.256 1.00 0.00 H +ATOM 1071 HG LEU A 70 -29.296 -5.631 0.866 1.00 0.00 H +ATOM 1072 HD11 LEU A 70 -29.742 -2.863 2.320 1.00 0.00 H +ATOM 1073 HD12 LEU A 70 -30.396 -3.404 0.689 1.00 0.00 H +ATOM 1074 HD13 LEU A 70 -28.741 -3.124 0.850 1.00 0.00 H +ATOM 1075 HD21 LEU A 70 -28.364 -4.838 3.618 1.00 0.00 H +ATOM 1076 HD22 LEU A 70 -27.553 -5.952 2.395 1.00 0.00 H +ATOM 1077 HD23 LEU A 70 -27.418 -4.242 2.325 1.00 0.00 H +ATOM 1078 N TYR A 71 -32.805 -7.792 3.172 1.00 0.00 N +ATOM 1079 CA TYR A 71 -33.954 -8.373 3.850 1.00 0.00 C +ATOM 1080 C TYR A 71 -33.589 -9.778 4.494 1.00 0.00 C +ATOM 1081 O TYR A 71 -33.761 -10.031 5.691 1.00 0.00 O +ATOM 1082 CB TYR A 71 -35.093 -8.348 2.856 1.00 0.00 C +ATOM 1083 CG TYR A 71 -36.419 -8.659 3.482 1.00 0.00 C +ATOM 1084 CD1 TYR A 71 -36.909 -9.982 3.451 1.00 0.00 C +ATOM 1085 CD2 TYR A 71 -37.039 -7.637 4.285 1.00 0.00 C +ATOM 1086 CE1 TYR A 71 -38.074 -10.308 4.212 1.00 0.00 C +ATOM 1087 CE2 TYR A 71 -38.226 -8.061 4.946 1.00 0.00 C +ATOM 1088 CZ TYR A 71 -38.799 -9.312 4.850 1.00 0.00 C +ATOM 1089 OH TYR A 71 -39.906 -9.690 5.506 1.00 0.00 O +ATOM 1090 H TYR A 71 -32.895 -7.636 2.175 1.00 0.00 H +ATOM 1091 HA TYR A 71 -34.319 -7.753 4.668 1.00 0.00 H +ATOM 1092 HB2 TYR A 71 -35.275 -7.342 2.479 1.00 0.00 H +ATOM 1093 HB3 TYR A 71 -34.960 -8.953 1.958 1.00 0.00 H +ATOM 1094 HD1 TYR A 71 -36.454 -10.846 2.989 1.00 0.00 H +ATOM 1095 HD2 TYR A 71 -36.673 -6.637 4.465 1.00 0.00 H +ATOM 1096 HE1 TYR A 71 -38.381 -11.342 4.260 1.00 0.00 H +ATOM 1097 HE2 TYR A 71 -38.835 -7.367 5.506 1.00 0.00 H +ATOM 1098 HH TYR A 71 -40.744 -9.490 5.083 1.00 0.00 H +ATOM 1099 N CYX A 72 -32.998 -10.691 3.673 1.00 0.00 N +ATOM 1100 CA CYX A 72 -32.565 -11.940 4.135 1.00 0.00 C +ATOM 1101 C CYX A 72 -31.550 -11.761 5.285 1.00 0.00 C +ATOM 1102 O CYX A 72 -31.829 -12.384 6.336 1.00 0.00 O +ATOM 1103 CB CYX A 72 -32.074 -12.742 2.971 1.00 0.00 C +ATOM 1104 SG CYX A 72 -33.257 -13.097 1.708 1.00 0.00 S +ATOM 1105 H CYX A 72 -32.788 -10.372 2.734 1.00 0.00 H +ATOM 1106 HA CYX A 72 -33.332 -12.498 4.672 1.00 0.00 H +ATOM 1107 HB2 CYX A 72 -31.293 -12.281 2.366 1.00 0.00 H +ATOM 1108 HB3 CYX A 72 -31.698 -13.691 3.354 1.00 0.00 H +ATOM 1109 N SER A 73 -30.498 -10.883 5.174 1.00 0.00 N +ATOM 1110 CA SER A 73 -29.460 -10.549 6.225 1.00 0.00 C +ATOM 1111 C SER A 73 -30.046 -9.936 7.499 1.00 0.00 C +ATOM 1112 O SER A 73 -29.699 -10.396 8.521 1.00 0.00 O +ATOM 1113 CB SER A 73 -28.497 -9.546 5.595 1.00 0.00 C +ATOM 1114 OG SER A 73 -27.486 -8.965 6.420 1.00 0.00 O +ATOM 1115 H SER A 73 -30.463 -10.387 4.291 1.00 0.00 H +ATOM 1116 HA SER A 73 -28.857 -11.372 6.610 1.00 0.00 H +ATOM 1117 HB2 SER A 73 -28.109 -10.028 4.698 1.00 0.00 H +ATOM 1118 HB3 SER A 73 -29.127 -8.738 5.224 1.00 0.00 H +ATOM 1119 HG SER A 73 -26.946 -9.661 6.802 1.00 0.00 H +ATOM 1120 N GLN A 74 -30.932 -9.078 7.317 1.00 0.00 N +ATOM 1121 CA GLN A 74 -31.659 -8.571 8.442 1.00 0.00 C +ATOM 1122 C GLN A 74 -32.569 -9.640 9.069 1.00 0.00 C +ATOM 1123 O GLN A 74 -32.566 -9.700 10.246 1.00 0.00 O +ATOM 1124 CB GLN A 74 -32.235 -7.156 8.074 1.00 0.00 C +ATOM 1125 CG GLN A 74 -33.759 -6.982 7.893 1.00 0.00 C +ATOM 1126 CD GLN A 74 -34.557 -6.560 9.181 1.00 0.00 C +ATOM 1127 NE2 GLN A 74 -33.883 -6.110 10.211 1.00 0.00 N +ATOM 1128 OE1 GLN A 74 -35.701 -6.810 9.360 1.00 0.00 O +ATOM 1129 H GLN A 74 -31.171 -8.749 6.389 1.00 0.00 H +ATOM 1130 HA GLN A 74 -30.859 -8.368 9.153 1.00 0.00 H +ATOM 1131 HB2 GLN A 74 -31.907 -6.408 8.796 1.00 0.00 H +ATOM 1132 HB3 GLN A 74 -31.705 -6.751 7.212 1.00 0.00 H +ATOM 1133 HG2 GLN A 74 -33.914 -6.184 7.166 1.00 0.00 H +ATOM 1134 HG3 GLN A 74 -34.209 -7.887 7.487 1.00 0.00 H +ATOM 1135 HE21 GLN A 74 -34.448 -5.755 10.974 1.00 0.00 H +ATOM 1136 HE22 GLN A 74 -32.898 -5.885 10.141 1.00 0.00 H +ATOM 1137 N LYS A 75 -33.430 -10.507 8.341 1.00 0.00 N +ATOM 1138 CA LYS A 75 -34.481 -11.343 8.952 1.00 0.00 C +ATOM 1139 C LYS A 75 -33.837 -12.635 9.501 1.00 0.00 C +ATOM 1140 O LYS A 75 -34.410 -13.202 10.378 1.00 0.00 O +ATOM 1141 CB LYS A 75 -35.515 -11.653 7.775 1.00 0.00 C +ATOM 1142 CG LYS A 75 -36.404 -10.563 7.398 1.00 0.00 C +ATOM 1143 CD LYS A 75 -37.386 -9.868 8.403 1.00 0.00 C +ATOM 1144 CE LYS A 75 -38.717 -10.660 8.555 1.00 0.00 C +ATOM 1145 NZ LYS A 75 -39.753 -9.868 9.258 1.00 0.00 N +ATOM 1146 H LYS A 75 -33.517 -10.208 7.377 1.00 0.00 H +ATOM 1147 HA LYS A 75 -34.865 -10.821 9.828 1.00 0.00 H +ATOM 1148 HB2 LYS A 75 -34.944 -12.034 6.929 1.00 0.00 H +ATOM 1149 HB3 LYS A 75 -36.157 -12.475 8.091 1.00 0.00 H +ATOM 1150 HG2 LYS A 75 -35.781 -9.768 6.988 1.00 0.00 H +ATOM 1151 HG3 LYS A 75 -37.019 -10.932 6.576 1.00 0.00 H +ATOM 1152 HD2 LYS A 75 -36.977 -9.697 9.399 1.00 0.00 H +ATOM 1153 HD3 LYS A 75 -37.611 -8.878 8.006 1.00 0.00 H +ATOM 1154 HE2 LYS A 75 -38.991 -10.888 7.525 1.00 0.00 H +ATOM 1155 HE3 LYS A 75 -38.559 -11.636 9.014 1.00 0.00 H +ATOM 1156 HZ1 LYS A 75 -40.391 -10.619 9.481 1.00 0.00 H +ATOM 1157 HZ2 LYS A 75 -40.199 -9.146 8.711 1.00 0.00 H +ATOM 1158 HZ3 LYS A 75 -39.310 -9.347 10.001 1.00 0.00 H +ATOM 1159 N HID A 76 -32.609 -13.081 9.120 1.00 0.00 N +ATOM 1160 CA HID A 76 -31.927 -14.303 9.603 1.00 0.00 C +ATOM 1161 C HID A 76 -30.515 -13.880 10.154 1.00 0.00 C +ATOM 1162 O HID A 76 -29.648 -14.699 10.140 1.00 0.00 O +ATOM 1163 CB HID A 76 -31.933 -15.327 8.493 1.00 0.00 C +ATOM 1164 CG HID A 76 -33.309 -15.793 8.109 1.00 0.00 C +ATOM 1165 CD2 HID A 76 -34.202 -15.306 7.224 1.00 0.00 C +ATOM 1166 ND1 HID A 76 -34.057 -16.682 8.863 1.00 0.00 N +ATOM 1167 CE1 HID A 76 -35.185 -16.894 8.233 1.00 0.00 C +ATOM 1168 NE2 HID A 76 -35.335 -15.973 7.222 1.00 0.00 N +ATOM 1169 H HID A 76 -32.219 -12.585 8.328 1.00 0.00 H +ATOM 1170 HA HID A 76 -32.584 -14.783 10.328 1.00 0.00 H +ATOM 1171 HB2 HID A 76 -31.349 -14.857 7.701 1.00 0.00 H +ATOM 1172 HB3 HID A 76 -31.453 -16.245 8.832 1.00 0.00 H +ATOM 1173 HD1 HID A 76 -33.724 -17.233 9.641 1.00 0.00 H +ATOM 1174 HD2 HID A 76 -34.055 -14.418 6.628 1.00 0.00 H +ATOM 1175 HE1 HID A 76 -35.924 -17.554 8.664 1.00 0.00 H +ATOM 1176 N GLY A 77 -30.332 -12.648 10.514 1.00 0.00 N +ATOM 1177 CA GLY A 77 -29.223 -12.066 11.252 1.00 0.00 C +ATOM 1178 C GLY A 77 -27.802 -12.151 10.653 1.00 0.00 C +ATOM 1179 O GLY A 77 -26.875 -11.765 11.369 1.00 0.00 O +ATOM 1180 H GLY A 77 -31.084 -11.972 10.447 1.00 0.00 H +ATOM 1181 HA2 GLY A 77 -29.429 -11.004 11.382 1.00 0.00 H +ATOM 1182 HA3 GLY A 77 -29.137 -12.546 12.227 1.00 0.00 H +ATOM 1183 N GLU A 78 -27.566 -12.808 9.447 1.00 0.00 N +ATOM 1184 CA GLU A 78 -26.138 -12.907 8.892 1.00 0.00 C +ATOM 1185 C GLU A 78 -25.550 -11.534 8.414 1.00 0.00 C +ATOM 1186 O GLU A 78 -26.146 -10.683 7.707 1.00 0.00 O +ATOM 1187 CB GLU A 78 -26.038 -13.965 7.923 1.00 0.00 C +ATOM 1188 CG GLU A 78 -26.243 -15.432 8.308 1.00 0.00 C +ATOM 1189 CD GLU A 78 -25.416 -15.798 9.519 1.00 0.00 C +ATOM 1190 OE1 GLU A 78 -24.193 -15.495 9.631 1.00 0.00 O +ATOM 1191 OE2 GLU A 78 -25.970 -16.412 10.437 1.00 0.00 O +ATOM 1192 H GLU A 78 -28.276 -13.345 8.963 1.00 0.00 H +ATOM 1193 HA GLU A 78 -25.466 -13.189 9.702 1.00 0.00 H +ATOM 1194 HB2 GLU A 78 -26.807 -13.748 7.182 1.00 0.00 H +ATOM 1195 HB3 GLU A 78 -25.055 -13.928 7.454 1.00 0.00 H +ATOM 1196 HG2 GLU A 78 -27.304 -15.602 8.489 1.00 0.00 H +ATOM 1197 HG3 GLU A 78 -25.837 -16.108 7.555 1.00 0.00 H +ATOM 1198 N GLN A 79 -24.338 -11.263 8.805 1.00 0.00 N +ATOM 1199 CA GLN A 79 -23.591 -9.929 8.549 1.00 0.00 C +ATOM 1200 C GLN A 79 -22.941 -9.885 7.151 1.00 0.00 C +ATOM 1201 O GLN A 79 -22.278 -10.863 6.704 1.00 0.00 O +ATOM 1202 CB GLN A 79 -22.510 -9.775 9.706 1.00 0.00 C +ATOM 1203 CG GLN A 79 -21.552 -8.546 9.623 1.00 0.00 C +ATOM 1204 CD GLN A 79 -22.355 -7.278 9.864 1.00 0.00 C +ATOM 1205 NE2 GLN A 79 -22.542 -6.486 8.826 1.00 0.00 N +ATOM 1206 OE1 GLN A 79 -22.749 -6.809 10.932 1.00 0.00 O +ATOM 1207 H GLN A 79 -23.957 -11.986 9.404 1.00 0.00 H +ATOM 1208 HA GLN A 79 -24.356 -9.157 8.628 1.00 0.00 H +ATOM 1209 HB2 GLN A 79 -23.053 -9.846 10.648 1.00 0.00 H +ATOM 1210 HB3 GLN A 79 -21.924 -10.689 9.610 1.00 0.00 H +ATOM 1211 HG2 GLN A 79 -20.830 -8.519 10.439 1.00 0.00 H +ATOM 1212 HG3 GLN A 79 -21.081 -8.603 8.642 1.00 0.00 H +ATOM 1213 HE21 GLN A 79 -23.214 -5.738 8.943 1.00 0.00 H +ATOM 1214 HE22 GLN A 79 -22.068 -6.605 7.938 1.00 0.00 H +ATOM 1215 N MET A 80 -23.141 -8.784 6.394 1.00 0.00 N +ATOM 1216 CA MET A 80 -22.483 -8.632 5.127 1.00 0.00 C +ATOM 1217 C MET A 80 -21.133 -7.951 5.228 1.00 0.00 C +ATOM 1218 O MET A 80 -20.970 -7.178 6.134 1.00 0.00 O +ATOM 1219 CB MET A 80 -23.442 -7.781 4.226 1.00 0.00 C +ATOM 1220 CG MET A 80 -23.051 -7.565 2.798 1.00 0.00 C +ATOM 1221 SD MET A 80 -24.254 -6.568 1.829 1.00 0.00 S +ATOM 1222 CE MET A 80 -24.369 -4.973 2.751 1.00 0.00 C +ATOM 1223 H MET A 80 -23.668 -8.022 6.803 1.00 0.00 H +ATOM 1224 HA MET A 80 -22.387 -9.645 4.735 1.00 0.00 H +ATOM 1225 HB2 MET A 80 -24.413 -8.276 4.207 1.00 0.00 H +ATOM 1226 HB3 MET A 80 -23.609 -6.784 4.634 1.00 0.00 H +ATOM 1227 HG2 MET A 80 -22.096 -7.051 2.689 1.00 0.00 H +ATOM 1228 HG3 MET A 80 -22.831 -8.512 2.305 1.00 0.00 H +ATOM 1229 HE1 MET A 80 -24.779 -5.132 3.757 1.00 0.00 H +ATOM 1230 HE2 MET A 80 -23.338 -4.609 2.841 1.00 0.00 H +ATOM 1231 HE3 MET A 80 -24.964 -4.207 2.240 1.00 0.00 H +ATOM 1232 N ARG A 81 -20.295 -8.000 4.188 1.00 0.00 N +ATOM 1233 CA ARG A 81 -19.247 -7.098 3.773 1.00 0.00 C +ATOM 1234 C ARG A 81 -19.328 -6.905 2.208 1.00 0.00 C +ATOM 1235 O ARG A 81 -20.011 -7.674 1.561 1.00 0.00 O +ATOM 1236 CB ARG A 81 -17.812 -7.494 4.189 1.00 0.00 C +ATOM 1237 CG ARG A 81 -17.777 -7.371 5.674 1.00 0.00 C +ATOM 1238 CD ARG A 81 -16.318 -7.413 6.151 1.00 0.00 C +ATOM 1239 NE ARG A 81 -16.098 -7.512 7.614 1.00 0.00 N +ATOM 1240 CZ ARG A 81 -15.021 -7.127 8.243 1.00 0.00 C +ATOM 1241 NH1 ARG A 81 -14.003 -6.620 7.676 1.00 0.00 N +ATOM 1242 NH2 ARG A 81 -15.008 -7.265 9.496 1.00 0.00 N +ATOM 1243 H ARG A 81 -20.524 -8.735 3.529 1.00 0.00 H +ATOM 1244 HA ARG A 81 -19.509 -6.082 4.066 1.00 0.00 H +ATOM 1245 HB2 ARG A 81 -17.542 -8.494 3.852 1.00 0.00 H +ATOM 1246 HB3 ARG A 81 -17.136 -6.755 3.759 1.00 0.00 H +ATOM 1247 HG2 ARG A 81 -18.181 -6.461 6.118 1.00 0.00 H +ATOM 1248 HG3 ARG A 81 -18.315 -8.228 6.079 1.00 0.00 H +ATOM 1249 HD2 ARG A 81 -15.849 -8.299 5.720 1.00 0.00 H +ATOM 1250 HD3 ARG A 81 -15.851 -6.536 5.702 1.00 0.00 H +ATOM 1251 HE ARG A 81 -16.892 -7.873 8.124 1.00 0.00 H +ATOM 1252 HH11 ARG A 81 -13.803 -6.711 6.690 1.00 0.00 H +ATOM 1253 HH12 ARG A 81 -13.231 -6.375 8.279 1.00 0.00 H +ATOM 1254 HH21 ARG A 81 -15.691 -7.908 9.871 1.00 0.00 H +ATOM 1255 HH22 ARG A 81 -14.112 -7.419 9.935 1.00 0.00 H +ATOM 1256 N ILE A 82 -18.644 -5.908 1.572 1.00 0.00 N +ATOM 1257 CA ILE A 82 -18.824 -5.406 0.172 1.00 0.00 C +ATOM 1258 C ILE A 82 -17.510 -5.303 -0.599 1.00 0.00 C +ATOM 1259 O ILE A 82 -16.554 -4.703 -0.079 1.00 0.00 O +ATOM 1260 CB ILE A 82 -19.566 -4.060 0.256 1.00 0.00 C +ATOM 1261 CG1 ILE A 82 -20.814 -4.094 1.124 1.00 0.00 C +ATOM 1262 CG2 ILE A 82 -19.844 -3.726 -1.184 1.00 0.00 C +ATOM 1263 CD1 ILE A 82 -21.321 -2.796 1.726 1.00 0.00 C +ATOM 1264 H ILE A 82 -18.017 -5.331 2.120 1.00 0.00 H +ATOM 1265 HA ILE A 82 -19.426 -6.157 -0.339 1.00 0.00 H +ATOM 1266 HB ILE A 82 -18.971 -3.289 0.746 1.00 0.00 H +ATOM 1267 HG12 ILE A 82 -21.663 -4.528 0.596 1.00 0.00 H +ATOM 1268 HG13 ILE A 82 -20.692 -4.671 2.041 1.00 0.00 H +ATOM 1269 HG21 ILE A 82 -20.215 -4.529 -1.822 1.00 0.00 H +ATOM 1270 HG22 ILE A 82 -18.923 -3.320 -1.603 1.00 0.00 H +ATOM 1271 HG23 ILE A 82 -20.553 -2.902 -1.264 1.00 0.00 H +ATOM 1272 HD11 ILE A 82 -20.623 -2.468 2.496 1.00 0.00 H +ATOM 1273 HD12 ILE A 82 -22.328 -2.847 2.139 1.00 0.00 H +ATOM 1274 HD13 ILE A 82 -21.544 -2.110 0.909 1.00 0.00 H +ATOM 1275 N ARG A 83 -17.455 -5.661 -1.885 1.00 0.00 N +ATOM 1276 CA ARG A 83 -16.260 -5.482 -2.787 1.00 0.00 C +ATOM 1277 C ARG A 83 -16.568 -5.010 -4.169 1.00 0.00 C +ATOM 1278 O ARG A 83 -17.453 -5.573 -4.840 1.00 0.00 O +ATOM 1279 CB ARG A 83 -15.467 -6.794 -2.867 1.00 0.00 C +ATOM 1280 CG ARG A 83 -14.394 -6.818 -3.957 1.00 0.00 C +ATOM 1281 CD ARG A 83 -13.353 -7.965 -3.713 1.00 0.00 C +ATOM 1282 NE ARG A 83 -13.977 -9.264 -3.992 1.00 0.00 N +ATOM 1283 CZ ARG A 83 -13.587 -10.384 -3.413 1.00 0.00 C +ATOM 1284 NH1 ARG A 83 -12.582 -10.578 -2.652 1.00 0.00 N +ATOM 1285 NH2 ARG A 83 -14.267 -11.446 -3.705 1.00 0.00 N +ATOM 1286 H ARG A 83 -18.202 -6.167 -2.346 1.00 0.00 H +ATOM 1287 HA ARG A 83 -15.571 -4.782 -2.313 1.00 0.00 H +ATOM 1288 HB2 ARG A 83 -15.033 -6.985 -1.886 1.00 0.00 H +ATOM 1289 HB3 ARG A 83 -16.277 -7.489 -3.091 1.00 0.00 H +ATOM 1290 HG2 ARG A 83 -14.830 -6.952 -4.946 1.00 0.00 H +ATOM 1291 HG3 ARG A 83 -13.798 -5.905 -3.976 1.00 0.00 H +ATOM 1292 HD2 ARG A 83 -12.586 -7.788 -4.467 1.00 0.00 H +ATOM 1293 HD3 ARG A 83 -13.001 -7.817 -2.693 1.00 0.00 H +ATOM 1294 HE ARG A 83 -14.707 -9.238 -4.690 1.00 0.00 H +ATOM 1295 HH11 ARG A 83 -11.897 -9.837 -2.633 1.00 0.00 H +ATOM 1296 HH12 ARG A 83 -12.470 -11.522 -2.309 1.00 0.00 H +ATOM 1297 HH21 ARG A 83 -15.080 -11.396 -4.302 1.00 0.00 H +ATOM 1298 HH22 ARG A 83 -13.866 -12.360 -3.553 1.00 0.00 H +ATOM 1299 N SER A 84 -15.962 -3.871 -4.570 1.00 0.00 N +ATOM 1300 CA SER A 84 -15.949 -3.199 -5.812 1.00 0.00 C +ATOM 1301 C SER A 84 -14.594 -3.462 -6.575 1.00 0.00 C +ATOM 1302 O SER A 84 -14.542 -3.152 -7.739 1.00 0.00 O +ATOM 1303 CB SER A 84 -15.981 -1.738 -5.593 1.00 0.00 C +ATOM 1304 OG SER A 84 -15.097 -1.165 -4.667 1.00 0.00 O +ATOM 1305 H SER A 84 -15.246 -3.566 -3.922 1.00 0.00 H +ATOM 1306 HA SER A 84 -16.779 -3.487 -6.457 1.00 0.00 H +ATOM 1307 HB2 SER A 84 -15.743 -1.222 -6.523 1.00 0.00 H +ATOM 1308 HB3 SER A 84 -17.030 -1.652 -5.308 1.00 0.00 H +ATOM 1309 HG SER A 84 -14.195 -1.261 -4.981 1.00 0.00 H +ATOM 1310 N GLY A 85 -13.582 -3.963 -5.890 1.00 0.00 N +ATOM 1311 CA GLY A 85 -12.249 -4.160 -6.483 1.00 0.00 C +ATOM 1312 C GLY A 85 -11.244 -4.881 -5.582 1.00 0.00 C +ATOM 1313 O GLY A 85 -10.574 -5.783 -6.007 1.00 0.00 O +ATOM 1314 H GLY A 85 -13.552 -3.935 -4.878 1.00 0.00 H +ATOM 1315 HA2 GLY A 85 -12.420 -4.743 -7.388 1.00 0.00 H +ATOM 1316 HA3 GLY A 85 -11.700 -3.226 -6.602 1.00 0.00 H +ATOM 1317 N GLY A 86 -11.305 -4.766 -4.213 1.00 0.00 N +ATOM 1318 CA GLY A 86 -10.504 -5.505 -3.230 1.00 0.00 C +ATOM 1319 C GLY A 86 -9.005 -5.047 -3.093 1.00 0.00 C +ATOM 1320 O GLY A 86 -8.198 -5.733 -2.515 1.00 0.00 O +ATOM 1321 H GLY A 86 -11.964 -4.073 -3.880 1.00 0.00 H +ATOM 1322 HA2 GLY A 86 -11.029 -5.578 -2.278 1.00 0.00 H +ATOM 1323 HA3 GLY A 86 -10.514 -6.566 -3.476 1.00 0.00 H +ATOM 1324 P1 HF1 A 87 -11.242 -1.187 -3.941 1.00 0.00 P +ATOM 1325 P2 HF1 A 87 -12.657 -2.680 -1.959 1.00 0.00 P +ATOM 1326 CA HF1 A 87 -7.067 -3.507 -3.745 1.00 0.00 C +ATOM 1327 N HF1 A 87 -8.491 -3.896 -3.693 1.00 0.00 N +ATOM 1328 C HF1 A 87 -6.614 -2.951 -2.381 1.00 0.00 C +ATOM 1329 N2 HF1 A 87 -3.963 -3.483 -5.294 1.00 0.00 N +ATOM 1330 O HF1 A 87 -6.571 -1.761 -2.140 1.00 0.00 O +ATOM 1331 C3 HF1 A 87 -6.520 -2.630 -4.997 1.00 0.00 C +ATOM 1332 N3 HF1 A 87 -4.307 -4.517 -7.309 1.00 0.00 N +ATOM 1333 O3 HF1 A 87 -12.537 -1.091 -4.687 1.00 0.00 O +ATOM 1334 C4 HF1 A 87 -5.324 -3.305 -5.671 1.00 0.00 C +ATOM 1335 O4 HF1 A 87 -10.151 -1.851 -4.666 1.00 0.00 O +ATOM 1336 C5 HF1 A 87 -5.472 -3.877 -6.912 1.00 0.00 C +ATOM 1337 N5 HF1 A 87 -4.491 4.188 -2.783 1.00 0.00 N +ATOM 1338 O5 HF1 A 87 -11.339 -1.973 -2.563 1.00 0.00 O +ATOM 1339 C6 HF1 A 87 -3.466 -4.382 -6.277 1.00 0.00 C +ATOM 1340 N6 HF1 A 87 -20.865 0.278 -1.339 1.00 0.00 N +ATOM 1341 O6 HF1 A 87 -10.646 0.236 -3.360 1.00 0.00 O +ATOM 1342 C7 HF1 A 87 -9.355 0.144 -2.739 1.00 0.00 C +ATOM 1343 N7 HF1 A 87 -3.696 5.869 -4.231 1.00 0.00 N +ATOM 1344 O7 HF1 A 87 -9.980 1.299 -0.791 1.00 0.00 O +ATOM 1345 C8 HF1 A 87 -9.122 1.343 -1.894 1.00 0.00 C +ATOM 1346 N8 HF1 A 87 -19.260 0.181 0.449 1.00 0.00 N +ATOM 1347 O8 HF1 A 87 -7.398 0.006 -0.587 1.00 0.00 O +ATOM 1348 C9 HF1 A 87 -7.688 1.260 -1.296 1.00 0.00 C +ATOM 1349 N9 HF1 A 87 -2.147 2.680 -4.943 1.00 0.00 N +ATOM 1350 O9 HF1 A 87 -6.858 2.500 -3.278 1.00 0.00 O +ATOM 1351 C10 HF1 A 87 -6.545 1.440 -2.371 1.00 0.00 C +ATOM 1352 N10 HF1 A 87 -20.252 -0.222 -3.472 1.00 0.00 N +ATOM 1353 O10 HF1 A 87 -12.260 -3.612 -0.884 1.00 0.00 O +ATOM 1354 C11 HF1 A 87 -5.079 1.567 -1.879 1.00 0.00 C +ATOM 1355 N11 HF1 A 87 -17.632 -0.944 -2.510 1.00 0.00 N +ATOM 1356 O11 HF1 A 87 -5.359 6.315 -2.706 1.00 0.00 O +ATOM 1357 C12 HF1 A 87 -16.184 -0.389 0.789 1.00 0.00 C +ATOM 1358 N12 HF1 A 87 -17.083 -0.662 -0.325 1.00 0.00 N +ATOM 1359 O12 HF1 A 87 -13.465 -3.547 -2.897 1.00 0.00 O +ATOM 1360 C13 HF1 A 87 -4.593 5.540 -3.221 1.00 0.00 C +ATOM 1361 N13 HF1 A 87 -4.039 1.859 -2.910 1.00 0.00 N +ATOM 1362 O13 HF1 A 87 -16.107 -1.161 3.003 1.00 0.00 O +ATOM 1363 C14 HF1 A 87 -20.472 0.421 -0.052 1.00 0.00 C +ATOM 1364 O14 HF1 A 87 -13.722 -2.448 2.463 1.00 0.00 O +ATOM 1365 C15 HF1 A 87 -15.961 -1.576 1.654 1.00 0.00 C +ATOM 1366 O15 HF1 A 87 -2.340 5.401 -5.928 1.00 0.00 O +ATOM 1367 C16 HF1 A 87 -14.510 -1.995 1.345 1.00 0.00 C +ATOM 1368 O16 HF1 A 87 -14.935 0.101 0.306 1.00 0.00 O +ATOM 1369 C17 HF1 A 87 -2.893 4.985 -4.955 1.00 0.00 C +ATOM 1370 O17 HF1 A 87 -13.350 -1.348 -1.307 1.00 0.00 O +ATOM 1371 C18 HF1 A 87 -18.371 -0.253 -0.447 1.00 0.00 C +ATOM 1372 C19 HF1 A 87 -13.900 -0.642 0.920 1.00 0.00 C +ATOM 1373 C20 HF1 A 87 -2.983 3.613 -4.441 1.00 0.00 C +ATOM 1374 C21 HF1 A 87 -18.659 -0.455 -1.788 1.00 0.00 C +ATOM 1375 C22 HF1 A 87 -12.787 -0.718 -0.096 1.00 0.00 C +ATOM 1376 C23 HF1 A 87 -2.301 1.398 -4.536 1.00 0.00 C +ATOM 1377 C24 HF1 A 87 -1.551 0.469 -5.316 1.00 0.00 C +ATOM 1378 C25 HF1 A 87 -19.914 -0.135 -2.196 1.00 0.00 C +ATOM 1379 C26 HF1 A 87 -1.882 -0.859 -5.355 1.00 0.00 C +ATOM 1380 C27 HF1 A 87 -1.203 -1.768 -6.442 1.00 0.00 C +ATOM 1381 C28 HF1 A 87 -2.822 -1.398 -4.400 1.00 0.00 C +ATOM 1382 C29 HF1 A 87 -16.724 -1.089 -1.532 1.00 0.00 C +ATOM 1383 C30 HF1 A 87 -3.257 -2.891 -4.215 1.00 0.00 C +ATOM 1384 C31 HF1 A 87 -3.445 -0.485 -3.509 1.00 0.00 C +ATOM 1385 C32 HF1 A 87 -3.256 0.925 -3.634 1.00 0.00 C +ATOM 1386 C33 HF1 A 87 -3.746 3.174 -3.259 1.00 0.00 C +ATOM 1387 H HF1 A 87 -9.211 -3.292 -4.073 1.00 0.00 H +ATOM 1388 HA HF1 A 87 -6.511 -4.442 -3.891 1.00 0.00 H +ATOM 1389 H3 HF1 A 87 -7.376 -2.614 -5.683 1.00 0.00 H +ATOM 1390 H4 HF1 A 87 -6.369 -1.627 -4.579 1.00 0.00 H +ATOM 1391 H5 HF1 A 87 -6.407 -3.936 -7.452 1.00 0.00 H +ATOM 1392 H6 HF1 A 87 -2.474 -4.808 -6.223 1.00 0.00 H +ATOM 1393 H8 HF1 A 87 -3.632 6.867 -4.392 1.00 0.00 H +ATOM 1394 H9 HF1 A 87 -0.867 0.835 -6.076 1.00 0.00 H +ATOM 1395 H10 HF1 A 87 -4.209 -0.762 -2.788 1.00 0.00 H +ATOM 1396 H11 HF1 A 87 -5.182 2.411 -1.186 1.00 0.00 H +ATOM 1397 H12 HF1 A 87 -4.768 0.837 -1.121 1.00 0.00 H +ATOM 1398 H13 HF1 A 87 -6.522 0.537 -2.993 1.00 0.00 H +ATOM 1399 H14 HF1 A 87 -6.843 3.359 -2.822 1.00 0.00 H +ATOM 1400 H15 HF1 A 87 -7.688 2.171 -0.685 1.00 0.00 H +ATOM 1401 H16 HF1 A 87 -7.023 -0.566 -1.280 1.00 0.00 H +ATOM 1402 H17 HF1 A 87 -16.547 0.401 1.456 1.00 0.00 H +ATOM 1403 H18 HF1 A 87 -9.323 2.305 -2.382 1.00 0.00 H +ATOM 1404 H19 HF1 A 87 -10.818 1.650 -1.141 1.00 0.00 H +ATOM 1405 H20 HF1 A 87 -21.235 0.815 0.615 1.00 0.00 H +ATOM 1406 H21 HF1 A 87 -16.667 -2.395 1.468 1.00 0.00 H +ATOM 1407 H22 HF1 A 87 -15.825 -1.982 3.442 1.00 0.00 H +ATOM 1408 H23 HF1 A 87 -9.257 -0.725 -2.076 1.00 0.00 H +ATOM 1409 H24 HF1 A 87 -8.618 0.045 -3.545 1.00 0.00 H +ATOM 1410 H25 HF1 A 87 -14.437 -2.818 0.623 1.00 0.00 H +ATOM 1411 H26 HF1 A 87 -12.989 -2.865 1.977 1.00 0.00 H +ATOM 1412 H27 HF1 A 87 -13.567 -0.143 1.838 1.00 0.00 H +ATOM 1413 H28 HF1 A 87 -12.433 0.311 -0.235 1.00 0.00 H +ATOM 1414 H29 HF1 A 87 -11.968 -1.261 0.391 1.00 0.00 H +ATOM 1415 H30 HF1 A 87 -21.113 0.217 -3.774 1.00 0.00 H +ATOM 1416 H31 HF1 A 87 -19.489 -0.464 -4.092 1.00 0.00 H +ATOM 1417 H32 HF1 A 87 -15.721 -1.362 -1.832 1.00 0.00 H +ATOM 1418 H33 HF1 A 87 -0.885 -2.682 -5.926 1.00 0.00 H +ATOM 1419 H34 HF1 A 87 -0.293 -1.342 -6.884 1.00 0.00 H +ATOM 1420 H35 HF1 A 87 -1.919 -2.035 -7.229 1.00 0.00 H +ATOM 1421 H36 HF1 A 87 -2.327 -3.449 -4.055 1.00 0.00 H +ATOM 1422 H37 HF1 A 87 -3.845 -3.026 -3.299 1.00 0.00 H +ATOM 1423 N ASP A 88 -6.371 -3.772 -1.422 1.00 0.00 N +ATOM 1424 CA ASP A 88 -6.326 -3.433 0.031 1.00 0.00 C +ATOM 1425 C ASP A 88 -5.412 -4.410 0.766 1.00 0.00 C +ATOM 1426 O ASP A 88 -5.729 -5.540 0.941 1.00 0.00 O +ATOM 1427 CB ASP A 88 -7.721 -3.423 0.714 1.00 0.00 C +ATOM 1428 CG ASP A 88 -7.776 -2.686 1.987 1.00 0.00 C +ATOM 1429 OD1 ASP A 88 -8.954 -2.372 2.309 1.00 0.00 O +ATOM 1430 OD2 ASP A 88 -6.744 -2.629 2.759 1.00 0.00 O +ATOM 1431 H ASP A 88 -6.544 -4.736 -1.682 1.00 0.00 H +ATOM 1432 HA ASP A 88 -5.873 -2.443 0.096 1.00 0.00 H +ATOM 1433 HB2 ASP A 88 -8.435 -3.055 -0.022 1.00 0.00 H +ATOM 1434 HB3 ASP A 88 -8.171 -4.399 0.897 1.00 0.00 H +ATOM 1435 N TYR A 89 -4.361 -3.766 1.340 1.00 0.00 N +ATOM 1436 CA TYR A 89 -3.349 -4.397 2.164 1.00 0.00 C +ATOM 1437 C TYR A 89 -3.773 -4.900 3.542 1.00 0.00 C +ATOM 1438 O TYR A 89 -3.255 -5.913 3.976 1.00 0.00 O +ATOM 1439 CB TYR A 89 -2.160 -3.414 2.323 1.00 0.00 C +ATOM 1440 CG TYR A 89 -1.721 -2.759 1.077 1.00 0.00 C +ATOM 1441 CD1 TYR A 89 -0.761 -3.402 0.258 1.00 0.00 C +ATOM 1442 CD2 TYR A 89 -2.103 -1.394 0.812 1.00 0.00 C +ATOM 1443 CE1 TYR A 89 -0.439 -2.764 -1.019 1.00 0.00 C +ATOM 1444 CE2 TYR A 89 -1.719 -0.747 -0.367 1.00 0.00 C +ATOM 1445 CZ TYR A 89 -0.902 -1.440 -1.278 1.00 0.00 C +ATOM 1446 OH TYR A 89 -0.492 -0.773 -2.396 1.00 0.00 O +ATOM 1447 H TYR A 89 -4.446 -2.756 1.326 1.00 0.00 H +ATOM 1448 HA TYR A 89 -2.928 -5.269 1.663 1.00 0.00 H +ATOM 1449 HB2 TYR A 89 -2.341 -2.654 3.083 1.00 0.00 H +ATOM 1450 HB3 TYR A 89 -1.379 -4.001 2.807 1.00 0.00 H +ATOM 1451 HD1 TYR A 89 -0.342 -4.364 0.514 1.00 0.00 H +ATOM 1452 HD2 TYR A 89 -2.727 -0.878 1.527 1.00 0.00 H +ATOM 1453 HE1 TYR A 89 0.160 -3.172 -1.820 1.00 0.00 H +ATOM 1454 HE2 TYR A 89 -2.040 0.268 -0.549 1.00 0.00 H +ATOM 1455 HH TYR A 89 0.439 -0.955 -2.547 1.00 0.00 H +ATOM 1456 N GLU A 90 -4.763 -4.272 4.157 1.00 0.00 N +ATOM 1457 CA GLU A 90 -5.316 -4.737 5.546 1.00 0.00 C +ATOM 1458 C GLU A 90 -6.573 -5.591 5.368 1.00 0.00 C +ATOM 1459 O GLU A 90 -6.871 -6.444 6.217 1.00 0.00 O +ATOM 1460 CB GLU A 90 -5.603 -3.576 6.402 1.00 0.00 C +ATOM 1461 CG GLU A 90 -4.401 -2.655 6.710 1.00 0.00 C +ATOM 1462 CD GLU A 90 -3.276 -3.283 7.500 1.00 0.00 C +ATOM 1463 OE1 GLU A 90 -2.181 -3.359 6.953 1.00 0.00 O +ATOM 1464 OE2 GLU A 90 -3.365 -3.453 8.740 1.00 0.00 O +ATOM 1465 H GLU A 90 -5.171 -3.451 3.726 1.00 0.00 H +ATOM 1466 HA GLU A 90 -4.605 -5.370 6.078 1.00 0.00 H +ATOM 1467 HB2 GLU A 90 -6.332 -2.911 5.938 1.00 0.00 H +ATOM 1468 HB3 GLU A 90 -6.064 -3.944 7.319 1.00 0.00 H +ATOM 1469 HG2 GLU A 90 -3.999 -2.503 5.708 1.00 0.00 H +ATOM 1470 HG3 GLU A 90 -4.705 -1.760 7.252 1.00 0.00 H +ATOM 1471 N GLY A 91 -7.166 -5.567 4.169 1.00 0.00 N +ATOM 1472 CA GLY A 91 -8.092 -6.518 3.591 1.00 0.00 C +ATOM 1473 C GLY A 91 -9.607 -6.389 3.962 1.00 0.00 C +ATOM 1474 O GLY A 91 -10.341 -7.359 4.030 1.00 0.00 O +ATOM 1475 H GLY A 91 -6.799 -4.909 3.492 1.00 0.00 H +ATOM 1476 HA2 GLY A 91 -8.019 -6.394 2.511 1.00 0.00 H +ATOM 1477 HA3 GLY A 91 -7.840 -7.563 3.773 1.00 0.00 H +ATOM 1478 N LEU A 92 -10.062 -5.100 4.215 1.00 0.00 N +ATOM 1479 CA LEU A 92 -11.252 -4.902 4.987 1.00 0.00 C +ATOM 1480 C LEU A 92 -12.472 -5.568 4.320 1.00 0.00 C +ATOM 1481 O LEU A 92 -13.335 -6.057 5.072 1.00 0.00 O +ATOM 1482 CB LEU A 92 -11.601 -3.437 5.306 1.00 0.00 C +ATOM 1483 CG LEU A 92 -10.411 -2.663 6.025 1.00 0.00 C +ATOM 1484 CD1 LEU A 92 -10.865 -1.361 6.762 1.00 0.00 C +ATOM 1485 CD2 LEU A 92 -9.853 -3.512 7.181 1.00 0.00 C +ATOM 1486 H LEU A 92 -9.396 -4.340 4.143 1.00 0.00 H +ATOM 1487 HA LEU A 92 -11.036 -5.446 5.906 1.00 0.00 H +ATOM 1488 HB2 LEU A 92 -11.974 -2.949 4.405 1.00 0.00 H +ATOM 1489 HB3 LEU A 92 -12.490 -3.572 5.922 1.00 0.00 H +ATOM 1490 HG LEU A 92 -9.613 -2.397 5.331 1.00 0.00 H +ATOM 1491 HD11 LEU A 92 -10.015 -0.955 7.311 1.00 0.00 H +ATOM 1492 HD12 LEU A 92 -11.653 -1.585 7.481 1.00 0.00 H +ATOM 1493 HD13 LEU A 92 -11.199 -0.709 5.955 1.00 0.00 H +ATOM 1494 HD21 LEU A 92 -9.013 -3.015 7.664 1.00 0.00 H +ATOM 1495 HD22 LEU A 92 -10.614 -3.756 7.923 1.00 0.00 H +ATOM 1496 HD23 LEU A 92 -9.424 -4.448 6.825 1.00 0.00 H +ATOM 1497 N SER A 93 -12.446 -5.649 2.961 1.00 0.00 N +ATOM 1498 CA SER A 93 -13.607 -6.216 2.297 1.00 0.00 C +ATOM 1499 C SER A 93 -13.620 -7.815 2.329 1.00 0.00 C +ATOM 1500 O SER A 93 -14.664 -8.481 2.246 1.00 0.00 O +ATOM 1501 CB SER A 93 -13.824 -5.813 0.852 1.00 0.00 C +ATOM 1502 OG SER A 93 -12.617 -6.025 0.077 1.00 0.00 O +ATOM 1503 H SER A 93 -11.819 -5.058 2.428 1.00 0.00 H +ATOM 1504 HA SER A 93 -14.430 -5.893 2.933 1.00 0.00 H +ATOM 1505 HB2 SER A 93 -14.719 -6.268 0.428 1.00 0.00 H +ATOM 1506 HB3 SER A 93 -13.978 -4.735 0.905 1.00 0.00 H +ATOM 1507 HG SER A 93 -12.414 -5.248 -0.448 1.00 0.00 H +ATOM 1508 N TYR A 94 -12.419 -8.339 2.047 1.00 0.00 N +ATOM 1509 CA TYR A 94 -12.230 -9.744 1.620 1.00 0.00 C +ATOM 1510 C TYR A 94 -11.886 -10.652 2.799 1.00 0.00 C +ATOM 1511 O TYR A 94 -12.115 -11.860 2.784 1.00 0.00 O +ATOM 1512 CB TYR A 94 -11.261 -9.822 0.444 1.00 0.00 C +ATOM 1513 CG TYR A 94 -9.853 -9.402 0.717 1.00 0.00 C +ATOM 1514 CD1 TYR A 94 -9.024 -10.157 1.538 1.00 0.00 C +ATOM 1515 CD2 TYR A 94 -9.330 -8.208 0.025 1.00 0.00 C +ATOM 1516 CE1 TYR A 94 -7.705 -9.724 1.762 1.00 0.00 C +ATOM 1517 CE2 TYR A 94 -8.013 -7.790 0.269 1.00 0.00 C +ATOM 1518 CZ TYR A 94 -7.222 -8.532 1.186 1.00 0.00 C +ATOM 1519 OH TYR A 94 -5.958 -8.080 1.500 1.00 0.00 O +ATOM 1520 H TYR A 94 -11.640 -7.695 2.110 1.00 0.00 H +ATOM 1521 HA TYR A 94 -13.219 -10.028 1.261 1.00 0.00 H +ATOM 1522 HB2 TYR A 94 -11.233 -10.858 0.106 1.00 0.00 H +ATOM 1523 HB3 TYR A 94 -11.598 -9.103 -0.302 1.00 0.00 H +ATOM 1524 HD1 TYR A 94 -9.410 -11.030 2.043 1.00 0.00 H +ATOM 1525 HD2 TYR A 94 -9.887 -7.653 -0.716 1.00 0.00 H +ATOM 1526 HE1 TYR A 94 -7.060 -10.222 2.471 1.00 0.00 H +ATOM 1527 HE2 TYR A 94 -7.622 -6.929 -0.254 1.00 0.00 H +ATOM 1528 HH TYR A 94 -5.906 -7.137 1.332 1.00 0.00 H +ATOM 1529 N GLN A 95 -11.507 -10.112 3.958 1.00 0.00 N +ATOM 1530 CA GLN A 95 -11.419 -10.813 5.249 1.00 0.00 C +ATOM 1531 C GLN A 95 -12.132 -10.053 6.417 1.00 0.00 C +ATOM 1532 O GLN A 95 -12.509 -8.905 6.271 1.00 0.00 O +ATOM 1533 CB GLN A 95 -9.878 -11.017 5.593 1.00 0.00 C +ATOM 1534 CG GLN A 95 -8.908 -9.824 5.797 1.00 0.00 C +ATOM 1535 CD GLN A 95 -7.787 -10.043 6.799 1.00 0.00 C +ATOM 1536 NE2 GLN A 95 -7.067 -9.036 7.229 1.00 0.00 N +ATOM 1537 OE1 GLN A 95 -7.518 -11.113 7.394 1.00 0.00 O +ATOM 1538 H GLN A 95 -11.394 -9.113 4.079 1.00 0.00 H +ATOM 1539 HA GLN A 95 -11.931 -11.775 5.249 1.00 0.00 H +ATOM 1540 HB2 GLN A 95 -9.810 -11.623 6.496 1.00 0.00 H +ATOM 1541 HB3 GLN A 95 -9.486 -11.699 4.839 1.00 0.00 H +ATOM 1542 HG2 GLN A 95 -8.621 -9.503 4.795 1.00 0.00 H +ATOM 1543 HG3 GLN A 95 -9.538 -9.053 6.240 1.00 0.00 H +ATOM 1544 HE21 GLN A 95 -6.215 -9.373 7.661 1.00 0.00 H +ATOM 1545 HE22 GLN A 95 -7.155 -8.149 6.749 1.00 0.00 H +ATOM 1546 N SER A 96 -12.374 -10.826 7.473 1.00 0.00 N +ATOM 1547 CA SER A 96 -13.158 -10.446 8.642 1.00 0.00 C +ATOM 1548 C SER A 96 -12.709 -11.237 9.864 1.00 0.00 C +ATOM 1549 O SER A 96 -12.472 -12.436 9.746 1.00 0.00 O +ATOM 1550 CB SER A 96 -14.652 -10.669 8.372 1.00 0.00 C +ATOM 1551 OG SER A 96 -15.442 -10.304 9.486 1.00 0.00 O +ATOM 1552 H SER A 96 -12.059 -11.789 7.463 1.00 0.00 H +ATOM 1553 HA SER A 96 -12.997 -9.399 8.897 1.00 0.00 H +ATOM 1554 HB2 SER A 96 -14.940 -10.015 7.549 1.00 0.00 H +ATOM 1555 HB3 SER A 96 -14.881 -11.710 8.145 1.00 0.00 H +ATOM 1556 HG SER A 96 -16.029 -11.051 9.622 1.00 0.00 H +ATOM 1557 N SER A 97 -12.802 -10.577 11.014 1.00 0.00 N +ATOM 1558 CA SER A 97 -12.688 -11.115 12.396 1.00 0.00 C +ATOM 1559 C SER A 97 -14.079 -11.828 12.799 1.00 0.00 C +ATOM 1560 O SER A 97 -13.947 -12.665 13.641 1.00 0.00 O +ATOM 1561 CB SER A 97 -12.390 -9.931 13.363 1.00 0.00 C +ATOM 1562 OG SER A 97 -13.453 -8.978 13.515 1.00 0.00 O +ATOM 1563 H SER A 97 -12.942 -9.581 10.896 1.00 0.00 H +ATOM 1564 HA SER A 97 -11.970 -11.931 12.480 1.00 0.00 H +ATOM 1565 HB2 SER A 97 -12.197 -10.450 14.302 1.00 0.00 H +ATOM 1566 HB3 SER A 97 -11.467 -9.470 13.010 1.00 0.00 H +ATOM 1567 HG SER A 97 -13.342 -8.402 12.755 1.00 0.00 H +ATOM 1568 N VAL A 98 -15.203 -11.671 12.066 1.00 0.00 N +ATOM 1569 CA VAL A 98 -16.496 -12.365 12.487 1.00 0.00 C +ATOM 1570 C VAL A 98 -17.030 -13.173 11.251 1.00 0.00 C +ATOM 1571 O VAL A 98 -16.618 -12.828 10.086 1.00 0.00 O +ATOM 1572 CB VAL A 98 -17.582 -11.305 12.862 1.00 0.00 C +ATOM 1573 CG1 VAL A 98 -16.865 -10.354 13.925 1.00 0.00 C +ATOM 1574 CG2 VAL A 98 -18.269 -10.418 11.802 1.00 0.00 C +ATOM 1575 H VAL A 98 -15.279 -10.875 11.444 1.00 0.00 H +ATOM 1576 HA VAL A 98 -16.418 -13.146 13.244 1.00 0.00 H +ATOM 1577 HB VAL A 98 -18.429 -11.802 13.333 1.00 0.00 H +ATOM 1578 HG11 VAL A 98 -17.687 -9.878 14.459 1.00 0.00 H +ATOM 1579 HG12 VAL A 98 -16.164 -10.885 14.569 1.00 0.00 H +ATOM 1580 HG13 VAL A 98 -16.311 -9.587 13.384 1.00 0.00 H +ATOM 1581 HG21 VAL A 98 -18.753 -11.038 11.048 1.00 0.00 H +ATOM 1582 HG22 VAL A 98 -17.472 -9.915 11.255 1.00 0.00 H +ATOM 1583 HG23 VAL A 98 -18.986 -9.764 12.298 1.00 0.00 H +ATOM 1584 N PRO A 99 -17.971 -14.185 11.476 1.00 0.00 N +ATOM 1585 CA PRO A 99 -18.589 -14.904 10.313 1.00 0.00 C +ATOM 1586 C PRO A 99 -19.356 -13.977 9.339 1.00 0.00 C +ATOM 1587 O PRO A 99 -20.282 -13.344 9.775 1.00 0.00 O +ATOM 1588 CB PRO A 99 -19.474 -15.907 10.948 1.00 0.00 C +ATOM 1589 CG PRO A 99 -19.005 -16.142 12.392 1.00 0.00 C +ATOM 1590 CD PRO A 99 -18.573 -14.717 12.738 1.00 0.00 C +ATOM 1591 HA PRO A 99 -17.864 -15.458 9.717 1.00 0.00 H +ATOM 1592 HB2 PRO A 99 -20.478 -15.491 10.859 1.00 0.00 H +ATOM 1593 HB3 PRO A 99 -19.458 -16.819 10.353 1.00 0.00 H +ATOM 1594 HG2 PRO A 99 -19.845 -16.540 12.961 1.00 0.00 H +ATOM 1595 HG3 PRO A 99 -18.100 -16.742 12.481 1.00 0.00 H +ATOM 1596 HD2 PRO A 99 -19.489 -14.203 13.055 1.00 0.00 H +ATOM 1597 HD3 PRO A 99 -17.879 -14.883 13.571 1.00 0.00 H +ATOM 1598 N PHE A 100 -18.984 -13.993 8.028 1.00 0.00 N +ATOM 1599 CA PHE A 100 -19.582 -13.157 7.010 1.00 0.00 C +ATOM 1600 C PHE A 100 -19.661 -13.767 5.635 1.00 0.00 C +ATOM 1601 O PHE A 100 -19.013 -14.716 5.301 1.00 0.00 O +ATOM 1602 CB PHE A 100 -18.764 -11.894 6.856 1.00 0.00 C +ATOM 1603 CG PHE A 100 -17.373 -11.890 6.181 1.00 0.00 C +ATOM 1604 CD1 PHE A 100 -16.374 -12.821 6.602 1.00 0.00 C +ATOM 1605 CD2 PHE A 100 -17.184 -11.036 5.046 1.00 0.00 C +ATOM 1606 CE1 PHE A 100 -15.165 -12.812 5.825 1.00 0.00 C +ATOM 1607 CE2 PHE A 100 -15.928 -10.927 4.431 1.00 0.00 C +ATOM 1608 CZ PHE A 100 -14.946 -11.887 4.805 1.00 0.00 C +ATOM 1609 H PHE A 100 -18.260 -14.610 7.680 1.00 0.00 H +ATOM 1610 HA PHE A 100 -20.614 -12.892 7.239 1.00 0.00 H +ATOM 1611 HB2 PHE A 100 -19.372 -11.119 6.391 1.00 0.00 H +ATOM 1612 HB3 PHE A 100 -18.533 -11.532 7.858 1.00 0.00 H +ATOM 1613 HD1 PHE A 100 -16.459 -13.362 7.533 1.00 0.00 H +ATOM 1614 HD2 PHE A 100 -17.999 -10.436 4.668 1.00 0.00 H +ATOM 1615 HE1 PHE A 100 -14.317 -13.446 6.038 1.00 0.00 H +ATOM 1616 HE2 PHE A 100 -15.667 -10.296 3.594 1.00 0.00 H +ATOM 1617 HZ PHE A 100 -14.077 -12.087 4.197 1.00 0.00 H +ATOM 1618 N PHE A 101 -20.362 -12.975 4.791 1.00 0.00 N +ATOM 1619 CA PHE A 101 -20.493 -13.058 3.319 1.00 0.00 C +ATOM 1620 C PHE A 101 -20.075 -11.793 2.652 1.00 0.00 C +ATOM 1621 O PHE A 101 -20.015 -10.684 3.193 1.00 0.00 O +ATOM 1622 CB PHE A 101 -21.934 -13.391 2.900 1.00 0.00 C +ATOM 1623 CG PHE A 101 -23.024 -12.266 3.124 1.00 0.00 C +ATOM 1624 CD1 PHE A 101 -23.718 -12.281 4.335 1.00 0.00 C +ATOM 1625 CD2 PHE A 101 -23.405 -11.455 2.037 1.00 0.00 C +ATOM 1626 CE1 PHE A 101 -24.794 -11.390 4.479 1.00 0.00 C +ATOM 1627 CE2 PHE A 101 -24.489 -10.629 2.145 1.00 0.00 C +ATOM 1628 CZ PHE A 101 -25.141 -10.555 3.381 1.00 0.00 C +ATOM 1629 H PHE A 101 -20.838 -12.141 5.114 1.00 0.00 H +ATOM 1630 HA PHE A 101 -19.863 -13.920 3.098 1.00 0.00 H +ATOM 1631 HB2 PHE A 101 -21.937 -13.607 1.831 1.00 0.00 H +ATOM 1632 HB3 PHE A 101 -22.226 -14.204 3.565 1.00 0.00 H +ATOM 1633 HD1 PHE A 101 -23.327 -12.915 5.117 1.00 0.00 H +ATOM 1634 HD2 PHE A 101 -22.762 -11.409 1.171 1.00 0.00 H +ATOM 1635 HE1 PHE A 101 -25.282 -11.310 5.439 1.00 0.00 H +ATOM 1636 HE2 PHE A 101 -24.813 -9.975 1.348 1.00 0.00 H +ATOM 1637 HZ PHE A 101 -25.924 -9.835 3.564 1.00 0.00 H +ATOM 1638 N ILE A 102 -19.591 -11.917 1.396 1.00 0.00 N +ATOM 1639 CA ILE A 102 -19.142 -10.845 0.486 1.00 0.00 C +ATOM 1640 C ILE A 102 -20.238 -10.628 -0.525 1.00 0.00 C +ATOM 1641 O ILE A 102 -20.674 -11.611 -1.142 1.00 0.00 O +ATOM 1642 CB ILE A 102 -17.786 -11.212 -0.201 1.00 0.00 C +ATOM 1643 CG1 ILE A 102 -16.832 -11.439 0.958 1.00 0.00 C +ATOM 1644 CG2 ILE A 102 -17.340 -9.969 -1.071 1.00 0.00 C +ATOM 1645 CD1 ILE A 102 -15.326 -11.603 0.506 1.00 0.00 C +ATOM 1646 H ILE A 102 -19.516 -12.851 1.011 1.00 0.00 H +ATOM 1647 HA ILE A 102 -18.979 -9.924 1.046 1.00 0.00 H +ATOM 1648 HB ILE A 102 -17.870 -12.166 -0.721 1.00 0.00 H +ATOM 1649 HG12 ILE A 102 -16.812 -10.539 1.572 1.00 0.00 H +ATOM 1650 HG13 ILE A 102 -17.104 -12.304 1.562 1.00 0.00 H +ATOM 1651 HG21 ILE A 102 -18.074 -9.781 -1.855 1.00 0.00 H +ATOM 1652 HG22 ILE A 102 -16.413 -10.317 -1.528 1.00 0.00 H +ATOM 1653 HG23 ILE A 102 -17.513 -9.105 -0.430 1.00 0.00 H +ATOM 1654 HD11 ILE A 102 -15.147 -12.424 -0.189 1.00 0.00 H +ATOM 1655 HD12 ILE A 102 -14.719 -11.700 1.407 1.00 0.00 H +ATOM 1656 HD13 ILE A 102 -14.934 -10.682 0.074 1.00 0.00 H +ATOM 1657 N LEU A 103 -20.757 -9.360 -0.685 1.00 0.00 N +ATOM 1658 CA LEU A 103 -21.440 -8.856 -1.818 1.00 0.00 C +ATOM 1659 C LEU A 103 -20.310 -8.536 -2.796 1.00 0.00 C +ATOM 1660 O LEU A 103 -19.733 -7.492 -2.644 1.00 0.00 O +ATOM 1661 CB LEU A 103 -22.429 -7.786 -1.314 1.00 0.00 C +ATOM 1662 CG LEU A 103 -23.083 -6.977 -2.445 1.00 0.00 C +ATOM 1663 CD1 LEU A 103 -24.044 -7.909 -3.306 1.00 0.00 C +ATOM 1664 CD2 LEU A 103 -23.911 -5.973 -1.748 1.00 0.00 C +ATOM 1665 H LEU A 103 -20.314 -8.653 -0.110 1.00 0.00 H +ATOM 1666 HA LEU A 103 -21.958 -9.700 -2.272 1.00 0.00 H +ATOM 1667 HB2 LEU A 103 -23.167 -8.332 -0.725 1.00 0.00 H +ATOM 1668 HB3 LEU A 103 -21.929 -7.092 -0.638 1.00 0.00 H +ATOM 1669 HG LEU A 103 -22.376 -6.531 -3.145 1.00 0.00 H +ATOM 1670 HD11 LEU A 103 -24.653 -7.295 -3.969 1.00 0.00 H +ATOM 1671 HD12 LEU A 103 -24.746 -8.385 -2.621 1.00 0.00 H +ATOM 1672 HD13 LEU A 103 -23.450 -8.695 -3.773 1.00 0.00 H +ATOM 1673 HD21 LEU A 103 -24.550 -5.431 -2.445 1.00 0.00 H +ATOM 1674 HD22 LEU A 103 -24.478 -6.489 -0.974 1.00 0.00 H +ATOM 1675 HD23 LEU A 103 -23.315 -5.212 -1.246 1.00 0.00 H +ATOM 1676 N ASP A 104 -20.125 -9.428 -3.821 1.00 0.00 N +ATOM 1677 CA ASP A 104 -18.961 -9.262 -4.666 1.00 0.00 C +ATOM 1678 C ASP A 104 -19.325 -8.509 -5.972 1.00 0.00 C +ATOM 1679 O ASP A 104 -19.468 -9.109 -7.046 1.00 0.00 O +ATOM 1680 CB ASP A 104 -18.368 -10.701 -4.892 1.00 0.00 C +ATOM 1681 CG ASP A 104 -16.952 -10.615 -5.403 1.00 0.00 C +ATOM 1682 OD1 ASP A 104 -16.300 -11.620 -5.744 1.00 0.00 O +ATOM 1683 OD2 ASP A 104 -16.345 -9.549 -5.385 1.00 0.00 O +ATOM 1684 H ASP A 104 -20.789 -10.185 -3.932 1.00 0.00 H +ATOM 1685 HA ASP A 104 -18.203 -8.742 -4.081 1.00 0.00 H +ATOM 1686 HB2 ASP A 104 -18.216 -11.228 -3.950 1.00 0.00 H +ATOM 1687 HB3 ASP A 104 -19.046 -11.313 -5.487 1.00 0.00 H +ATOM 1688 N LEU A 105 -19.730 -7.268 -5.842 1.00 0.00 N +ATOM 1689 CA LEU A 105 -20.395 -6.441 -6.864 1.00 0.00 C +ATOM 1690 C LEU A 105 -19.448 -5.958 -7.923 1.00 0.00 C +ATOM 1691 O LEU A 105 -19.995 -5.210 -8.775 1.00 0.00 O +ATOM 1692 CB LEU A 105 -21.338 -5.438 -6.242 1.00 0.00 C +ATOM 1693 CG LEU A 105 -20.587 -4.422 -5.272 1.00 0.00 C +ATOM 1694 CD1 LEU A 105 -19.550 -3.454 -5.881 1.00 0.00 C +ATOM 1695 CD2 LEU A 105 -21.732 -3.624 -4.706 1.00 0.00 C +ATOM 1696 H LEU A 105 -19.628 -6.931 -4.893 1.00 0.00 H +ATOM 1697 HA LEU A 105 -20.970 -7.148 -7.461 1.00 0.00 H +ATOM 1698 HB2 LEU A 105 -21.809 -4.893 -7.061 1.00 0.00 H +ATOM 1699 HB3 LEU A 105 -22.041 -6.088 -5.722 1.00 0.00 H +ATOM 1700 HG LEU A 105 -20.090 -4.956 -4.462 1.00 0.00 H +ATOM 1701 HD11 LEU A 105 -18.714 -4.088 -6.176 1.00 0.00 H +ATOM 1702 HD12 LEU A 105 -19.143 -2.675 -5.237 1.00 0.00 H +ATOM 1703 HD13 LEU A 105 -20.043 -2.891 -6.673 1.00 0.00 H +ATOM 1704 HD21 LEU A 105 -22.500 -4.317 -4.362 1.00 0.00 H +ATOM 1705 HD22 LEU A 105 -21.310 -3.041 -3.887 1.00 0.00 H +ATOM 1706 HD23 LEU A 105 -22.192 -3.030 -5.496 1.00 0.00 H +ATOM 1707 N ARG A 106 -18.173 -6.389 -7.961 1.00 0.00 N +ATOM 1708 CA ARG A 106 -17.336 -6.173 -9.165 1.00 0.00 C +ATOM 1709 C ARG A 106 -17.941 -6.463 -10.526 1.00 0.00 C +ATOM 1710 O ARG A 106 -17.534 -5.836 -11.507 1.00 0.00 O +ATOM 1711 CB ARG A 106 -16.224 -7.137 -8.993 1.00 0.00 C +ATOM 1712 CG ARG A 106 -15.243 -6.590 -7.953 1.00 0.00 C +ATOM 1713 CD ARG A 106 -14.016 -7.584 -7.826 1.00 0.00 C +ATOM 1714 NE ARG A 106 -14.471 -8.911 -7.449 1.00 0.00 N +ATOM 1715 CZ ARG A 106 -13.663 -9.963 -7.356 1.00 0.00 C +ATOM 1716 NH1 ARG A 106 -12.443 -9.931 -7.768 1.00 0.00 N +ATOM 1717 NH2 ARG A 106 -14.159 -11.129 -7.192 1.00 0.00 N +ATOM 1718 H ARG A 106 -17.783 -6.793 -7.118 1.00 0.00 H +ATOM 1719 HA ARG A 106 -16.807 -5.231 -9.309 1.00 0.00 H +ATOM 1720 HB2 ARG A 106 -16.577 -8.132 -8.722 1.00 0.00 H +ATOM 1721 HB3 ARG A 106 -15.730 -7.237 -9.959 1.00 0.00 H +ATOM 1722 HG2 ARG A 106 -14.990 -5.563 -8.217 1.00 0.00 H +ATOM 1723 HG3 ARG A 106 -15.827 -6.603 -7.033 1.00 0.00 H +ATOM 1724 HD2 ARG A 106 -13.458 -7.605 -8.762 1.00 0.00 H +ATOM 1725 HD3 ARG A 106 -13.262 -7.143 -7.174 1.00 0.00 H +ATOM 1726 HE ARG A 106 -15.403 -8.977 -7.066 1.00 0.00 H +ATOM 1727 HH11 ARG A 106 -12.023 -9.042 -8.000 1.00 0.00 H +ATOM 1728 HH12 ARG A 106 -11.908 -10.765 -7.964 1.00 0.00 H +ATOM 1729 HH21 ARG A 106 -15.109 -11.243 -6.869 1.00 0.00 H +ATOM 1730 HH22 ARG A 106 -13.559 -11.940 -7.226 1.00 0.00 H +ATOM 1731 N ASN A 107 -18.999 -7.264 -10.621 1.00 0.00 N +ATOM 1732 CA ASN A 107 -19.754 -7.237 -11.926 1.00 0.00 C +ATOM 1733 C ASN A 107 -20.364 -5.871 -12.363 1.00 0.00 C +ATOM 1734 O ASN A 107 -20.335 -5.617 -13.576 1.00 0.00 O +ATOM 1735 CB ASN A 107 -20.653 -8.321 -11.793 1.00 0.00 C +ATOM 1736 CG ASN A 107 -21.845 -8.017 -10.878 1.00 0.00 C +ATOM 1737 ND2 ASN A 107 -22.995 -8.147 -11.415 1.00 0.00 N +ATOM 1738 OD1 ASN A 107 -21.761 -7.629 -9.739 1.00 0.00 O +ATOM 1739 H ASN A 107 -19.233 -7.792 -9.789 1.00 0.00 H +ATOM 1740 HA ASN A 107 -19.009 -7.443 -12.694 1.00 0.00 H +ATOM 1741 HB2 ASN A 107 -20.993 -8.773 -12.725 1.00 0.00 H +ATOM 1742 HB3 ASN A 107 -20.181 -9.197 -11.347 1.00 0.00 H +ATOM 1743 HD21 ASN A 107 -23.160 -8.543 -12.333 1.00 0.00 H +ATOM 1744 HD22 ASN A 107 -23.817 -7.702 -11.025 1.00 0.00 H +ATOM 1745 N LEU A 108 -20.875 -5.054 -11.452 1.00 0.00 N +ATOM 1746 CA LEU A 108 -21.565 -3.789 -11.788 1.00 0.00 C +ATOM 1747 C LEU A 108 -20.503 -2.675 -12.085 1.00 0.00 C +ATOM 1748 O LEU A 108 -19.916 -2.164 -11.211 1.00 0.00 O +ATOM 1749 CB LEU A 108 -22.663 -3.286 -10.871 1.00 0.00 C +ATOM 1750 CG LEU A 108 -23.719 -4.394 -10.476 1.00 0.00 C +ATOM 1751 CD1 LEU A 108 -24.651 -3.919 -9.399 1.00 0.00 C +ATOM 1752 CD2 LEU A 108 -24.436 -4.939 -11.717 1.00 0.00 C +ATOM 1753 H LEU A 108 -20.624 -5.231 -10.487 1.00 0.00 H +ATOM 1754 HA LEU A 108 -22.041 -4.093 -12.720 1.00 0.00 H +ATOM 1755 HB2 LEU A 108 -22.207 -2.860 -9.977 1.00 0.00 H +ATOM 1756 HB3 LEU A 108 -23.131 -2.456 -11.400 1.00 0.00 H +ATOM 1757 HG LEU A 108 -23.109 -5.212 -10.093 1.00 0.00 H +ATOM 1758 HD11 LEU A 108 -24.263 -4.144 -8.406 1.00 0.00 H +ATOM 1759 HD12 LEU A 108 -25.576 -4.493 -9.456 1.00 0.00 H +ATOM 1760 HD13 LEU A 108 -24.698 -2.834 -9.481 1.00 0.00 H +ATOM 1761 HD21 LEU A 108 -25.133 -5.703 -11.376 1.00 0.00 H +ATOM 1762 HD22 LEU A 108 -24.802 -4.063 -12.252 1.00 0.00 H +ATOM 1763 HD23 LEU A 108 -23.710 -5.393 -12.392 1.00 0.00 H +ATOM 1764 N SER A 109 -20.245 -2.456 -13.398 1.00 0.00 N +ATOM 1765 CA SER A 109 -19.043 -1.766 -13.835 1.00 0.00 C +ATOM 1766 C SER A 109 -19.377 -0.736 -14.972 1.00 0.00 C +ATOM 1767 O SER A 109 -18.537 -0.292 -15.720 1.00 0.00 O +ATOM 1768 CB SER A 109 -17.999 -2.771 -14.344 1.00 0.00 C +ATOM 1769 OG SER A 109 -17.583 -3.599 -13.277 1.00 0.00 O +ATOM 1770 H SER A 109 -20.752 -2.951 -14.123 1.00 0.00 H +ATOM 1771 HA SER A 109 -18.691 -1.131 -13.022 1.00 0.00 H +ATOM 1772 HB2 SER A 109 -18.414 -3.332 -15.181 1.00 0.00 H +ATOM 1773 HB3 SER A 109 -17.200 -2.119 -14.697 1.00 0.00 H +ATOM 1774 HG SER A 109 -18.306 -4.180 -13.032 1.00 0.00 H +ATOM 1775 N SER A 110 -20.686 -0.346 -15.164 1.00 0.00 N +ATOM 1776 CA SER A 110 -21.119 0.592 -16.259 1.00 0.00 C +ATOM 1777 C SER A 110 -20.752 2.100 -16.073 1.00 0.00 C +ATOM 1778 O SER A 110 -21.091 2.593 -15.012 1.00 0.00 O +ATOM 1779 CB SER A 110 -22.640 0.425 -16.438 1.00 0.00 C +ATOM 1780 OG SER A 110 -23.093 0.915 -17.681 1.00 0.00 O +ATOM 1781 H SER A 110 -21.380 -0.781 -14.567 1.00 0.00 H +ATOM 1782 HA SER A 110 -20.523 0.229 -17.096 1.00 0.00 H +ATOM 1783 HB2 SER A 110 -22.969 -0.613 -16.387 1.00 0.00 H +ATOM 1784 HB3 SER A 110 -23.134 1.016 -15.665 1.00 0.00 H +ATOM 1785 HG SER A 110 -23.941 0.508 -17.873 1.00 0.00 H +ATOM 1786 N ILE A 111 -20.145 2.686 -17.136 1.00 0.00 N +ATOM 1787 CA ILE A 111 -19.574 4.055 -17.154 1.00 0.00 C +ATOM 1788 C ILE A 111 -20.520 4.892 -18.124 1.00 0.00 C +ATOM 1789 O ILE A 111 -20.992 4.352 -19.101 1.00 0.00 O +ATOM 1790 CB ILE A 111 -18.088 4.013 -17.487 1.00 0.00 C +ATOM 1791 CG1 ILE A 111 -17.223 3.272 -16.462 1.00 0.00 C +ATOM 1792 CG2 ILE A 111 -17.457 5.399 -17.750 1.00 0.00 C +ATOM 1793 CD1 ILE A 111 -15.771 3.283 -16.736 1.00 0.00 C +ATOM 1794 H ILE A 111 -20.034 2.119 -17.968 1.00 0.00 H +ATOM 1795 HA ILE A 111 -19.637 4.435 -16.134 1.00 0.00 H +ATOM 1796 HB ILE A 111 -17.965 3.471 -18.424 1.00 0.00 H +ATOM 1797 HG12 ILE A 111 -17.408 3.712 -15.482 1.00 0.00 H +ATOM 1798 HG13 ILE A 111 -17.502 2.219 -16.426 1.00 0.00 H +ATOM 1799 HG21 ILE A 111 -16.491 5.325 -18.250 1.00 0.00 H +ATOM 1800 HG22 ILE A 111 -17.399 6.071 -16.894 1.00 0.00 H +ATOM 1801 HG23 ILE A 111 -18.155 5.882 -18.434 1.00 0.00 H +ATOM 1802 HD11 ILE A 111 -15.347 2.440 -16.190 1.00 0.00 H +ATOM 1803 HD12 ILE A 111 -15.295 4.212 -16.421 1.00 0.00 H +ATOM 1804 HD13 ILE A 111 -15.595 3.091 -17.795 1.00 0.00 H +ATOM 1805 N SER A 112 -20.720 6.180 -17.841 1.00 0.00 N +ATOM 1806 CA SER A 112 -21.528 7.198 -18.636 1.00 0.00 C +ATOM 1807 C SER A 112 -21.028 8.629 -18.555 1.00 0.00 C +ATOM 1808 O SER A 112 -21.206 9.297 -17.577 1.00 0.00 O +ATOM 1809 CB SER A 112 -23.018 7.210 -18.263 1.00 0.00 C +ATOM 1810 OG SER A 112 -23.681 8.157 -19.089 1.00 0.00 O +ATOM 1811 H SER A 112 -20.323 6.474 -16.957 1.00 0.00 H +ATOM 1812 HA SER A 112 -21.497 6.762 -19.635 1.00 0.00 H +ATOM 1813 HB2 SER A 112 -23.428 6.210 -18.406 1.00 0.00 H +ATOM 1814 HB3 SER A 112 -23.180 7.422 -17.206 1.00 0.00 H +ATOM 1815 HG SER A 112 -23.698 7.878 -20.007 1.00 0.00 H +ATOM 1816 N ILE A 113 -20.341 9.005 -19.580 1.00 0.00 N +ATOM 1817 CA ILE A 113 -19.479 10.215 -19.687 1.00 0.00 C +ATOM 1818 C ILE A 113 -20.124 11.342 -20.343 1.00 0.00 C +ATOM 1819 O ILE A 113 -21.070 11.129 -21.104 1.00 0.00 O +ATOM 1820 CB ILE A 113 -18.052 9.875 -20.281 1.00 0.00 C +ATOM 1821 CG1 ILE A 113 -17.314 8.858 -19.404 1.00 0.00 C +ATOM 1822 CG2 ILE A 113 -17.144 11.096 -20.440 1.00 0.00 C +ATOM 1823 CD1 ILE A 113 -16.134 8.188 -20.171 1.00 0.00 C +ATOM 1824 H ILE A 113 -20.273 8.368 -20.366 1.00 0.00 H +ATOM 1825 HA ILE A 113 -19.299 10.551 -18.666 1.00 0.00 H +ATOM 1826 HB ILE A 113 -18.192 9.461 -21.280 1.00 0.00 H +ATOM 1827 HG12 ILE A 113 -16.932 9.316 -18.491 1.00 0.00 H +ATOM 1828 HG13 ILE A 113 -17.988 8.120 -18.967 1.00 0.00 H +ATOM 1829 HG21 ILE A 113 -16.185 10.869 -20.904 1.00 0.00 H +ATOM 1830 HG22 ILE A 113 -17.033 11.742 -19.569 1.00 0.00 H +ATOM 1831 HG23 ILE A 113 -17.543 11.806 -21.165 1.00 0.00 H +ATOM 1832 HD11 ILE A 113 -16.508 7.639 -21.035 1.00 0.00 H +ATOM 1833 HD12 ILE A 113 -15.802 7.373 -19.528 1.00 0.00 H +ATOM 1834 HD13 ILE A 113 -15.339 8.891 -20.416 1.00 0.00 H +ATOM 1835 N ASP A 114 -19.693 12.510 -19.965 1.00 0.00 N +ATOM 1836 CA ASP A 114 -20.176 13.787 -20.473 1.00 0.00 C +ATOM 1837 C ASP A 114 -19.028 14.846 -20.451 1.00 0.00 C +ATOM 1838 O ASP A 114 -18.678 15.436 -19.434 1.00 0.00 O +ATOM 1839 CB ASP A 114 -21.440 14.367 -19.704 1.00 0.00 C +ATOM 1840 CG ASP A 114 -21.899 15.634 -20.553 1.00 0.00 C +ATOM 1841 OD1 ASP A 114 -22.483 16.599 -19.973 1.00 0.00 O +ATOM 1842 OD2 ASP A 114 -21.809 15.567 -21.825 1.00 0.00 O +ATOM 1843 H ASP A 114 -18.973 12.628 -19.262 1.00 0.00 H +ATOM 1844 HA ASP A 114 -20.568 13.756 -21.489 1.00 0.00 H +ATOM 1845 HB2 ASP A 114 -22.336 13.747 -19.669 1.00 0.00 H +ATOM 1846 HB3 ASP A 114 -21.070 14.678 -18.727 1.00 0.00 H +ATOM 1847 N ALA A 115 -18.495 15.137 -21.604 1.00 0.00 N +ATOM 1848 CA ALA A 115 -17.451 16.124 -21.797 1.00 0.00 C +ATOM 1849 C ALA A 115 -18.029 17.580 -21.794 1.00 0.00 C +ATOM 1850 O ALA A 115 -17.253 18.473 -21.625 1.00 0.00 O +ATOM 1851 CB ALA A 115 -16.777 15.946 -23.201 1.00 0.00 C +ATOM 1852 H ALA A 115 -18.824 14.673 -22.442 1.00 0.00 H +ATOM 1853 HA ALA A 115 -16.776 16.039 -20.946 1.00 0.00 H +ATOM 1854 HB1 ALA A 115 -17.548 15.833 -23.964 1.00 0.00 H +ATOM 1855 HB2 ALA A 115 -16.176 15.062 -22.987 1.00 0.00 H +ATOM 1856 HB3 ALA A 115 -16.112 16.787 -23.394 1.00 0.00 H +ATOM 1857 N LYS A 116 -19.338 17.817 -21.795 1.00 0.00 N +ATOM 1858 CA LYS A 116 -19.905 19.181 -21.744 1.00 0.00 C +ATOM 1859 C LYS A 116 -20.139 19.680 -20.250 1.00 0.00 C +ATOM 1860 O LYS A 116 -19.634 20.722 -19.871 1.00 0.00 O +ATOM 1861 CB LYS A 116 -21.271 19.167 -22.502 1.00 0.00 C +ATOM 1862 CG LYS A 116 -21.092 18.834 -24.000 1.00 0.00 C +ATOM 1863 CD LYS A 116 -22.433 19.131 -24.719 1.00 0.00 C +ATOM 1864 CE LYS A 116 -22.349 18.785 -26.204 1.00 0.00 C +ATOM 1865 NZ LYS A 116 -23.594 18.826 -26.909 1.00 0.00 N +ATOM 1866 H LYS A 116 -19.933 16.998 -21.829 1.00 0.00 H +ATOM 1867 HA LYS A 116 -19.343 19.920 -22.316 1.00 0.00 H +ATOM 1868 HB2 LYS A 116 -21.938 18.417 -22.076 1.00 0.00 H +ATOM 1869 HB3 LYS A 116 -21.696 20.170 -22.467 1.00 0.00 H +ATOM 1870 HG2 LYS A 116 -20.259 19.327 -24.499 1.00 0.00 H +ATOM 1871 HG3 LYS A 116 -20.856 17.770 -24.016 1.00 0.00 H +ATOM 1872 HD2 LYS A 116 -23.075 18.354 -24.304 1.00 0.00 H +ATOM 1873 HD3 LYS A 116 -22.661 20.186 -24.567 1.00 0.00 H +ATOM 1874 HE2 LYS A 116 -21.611 19.444 -26.663 1.00 0.00 H +ATOM 1875 HE3 LYS A 116 -22.107 17.723 -26.234 1.00 0.00 H +ATOM 1876 HZ1 LYS A 116 -23.447 19.077 -27.876 1.00 0.00 H +ATOM 1877 HZ2 LYS A 116 -24.200 19.535 -26.522 1.00 0.00 H +ATOM 1878 HZ3 LYS A 116 -24.133 17.978 -26.811 1.00 0.00 H +ATOM 1879 N SER A 117 -20.834 18.906 -19.366 1.00 0.00 N +ATOM 1880 CA SER A 117 -20.990 19.193 -17.930 1.00 0.00 C +ATOM 1881 C SER A 117 -19.590 18.947 -17.151 1.00 0.00 C +ATOM 1882 O SER A 117 -19.591 19.148 -15.962 1.00 0.00 O +ATOM 1883 CB SER A 117 -21.993 18.257 -17.401 1.00 0.00 C +ATOM 1884 OG SER A 117 -21.503 17.040 -17.679 1.00 0.00 O +ATOM 1885 H SER A 117 -21.139 17.976 -19.625 1.00 0.00 H +ATOM 1886 HA SER A 117 -21.331 20.224 -17.830 1.00 0.00 H +ATOM 1887 HB2 SER A 117 -22.112 18.333 -16.320 1.00 0.00 H +ATOM 1888 HB3 SER A 117 -22.928 18.372 -17.950 1.00 0.00 H +ATOM 1889 HG SER A 117 -21.986 16.767 -18.463 1.00 0.00 H +ATOM 1890 N LYS A 118 -18.492 18.508 -17.860 1.00 0.00 N +ATOM 1891 CA LYS A 118 -17.265 18.063 -17.230 1.00 0.00 C +ATOM 1892 C LYS A 118 -17.457 17.001 -16.154 1.00 0.00 C +ATOM 1893 O LYS A 118 -16.872 17.101 -15.099 1.00 0.00 O +ATOM 1894 CB LYS A 118 -16.285 19.220 -16.829 1.00 0.00 C +ATOM 1895 CG LYS A 118 -16.063 20.325 -17.881 1.00 0.00 C +ATOM 1896 CD LYS A 118 -15.260 21.496 -17.394 1.00 0.00 C +ATOM 1897 CE LYS A 118 -13.754 21.124 -17.637 1.00 0.00 C +ATOM 1898 NZ LYS A 118 -12.762 22.232 -17.310 1.00 0.00 N +ATOM 1899 H LYS A 118 -18.521 18.506 -18.872 1.00 0.00 H +ATOM 1900 HA LYS A 118 -16.734 17.531 -18.020 1.00 0.00 H +ATOM 1901 HB2 LYS A 118 -16.706 19.653 -15.922 1.00 0.00 H +ATOM 1902 HB3 LYS A 118 -15.358 18.677 -16.643 1.00 0.00 H +ATOM 1903 HG2 LYS A 118 -15.618 19.889 -18.775 1.00 0.00 H +ATOM 1904 HG3 LYS A 118 -17.046 20.737 -18.106 1.00 0.00 H +ATOM 1905 HD2 LYS A 118 -15.456 22.453 -17.877 1.00 0.00 H +ATOM 1906 HD3 LYS A 118 -15.350 21.586 -16.312 1.00 0.00 H +ATOM 1907 HE2 LYS A 118 -13.405 20.251 -17.085 1.00 0.00 H +ATOM 1908 HE3 LYS A 118 -13.693 20.805 -18.678 1.00 0.00 H +ATOM 1909 HZ1 LYS A 118 -11.971 22.245 -17.938 1.00 0.00 H +ATOM 1910 HZ2 LYS A 118 -12.620 22.268 -16.311 1.00 0.00 H +ATOM 1911 HZ3 LYS A 118 -13.144 23.153 -17.471 1.00 0.00 H +ATOM 1912 N SER A 119 -18.394 16.094 -16.335 1.00 0.00 N +ATOM 1913 CA SER A 119 -18.793 15.177 -15.219 1.00 0.00 C +ATOM 1914 C SER A 119 -19.026 13.817 -15.778 1.00 0.00 C +ATOM 1915 O SER A 119 -19.391 13.629 -16.917 1.00 0.00 O +ATOM 1916 CB SER A 119 -20.125 15.775 -14.622 1.00 0.00 C +ATOM 1917 OG SER A 119 -20.843 14.874 -13.890 1.00 0.00 O +ATOM 1918 H SER A 119 -18.747 15.999 -17.279 1.00 0.00 H +ATOM 1919 HA SER A 119 -18.035 15.107 -14.439 1.00 0.00 H +ATOM 1920 HB2 SER A 119 -19.800 16.600 -13.989 1.00 0.00 H +ATOM 1921 HB3 SER A 119 -20.706 16.276 -15.397 1.00 0.00 H +ATOM 1922 HG SER A 119 -21.571 15.417 -13.576 1.00 0.00 H +ATOM 1923 N ALA A 120 -18.865 12.681 -15.039 1.00 0.00 N +ATOM 1924 CA ALA A 120 -19.177 11.316 -15.542 1.00 0.00 C +ATOM 1925 C ALA A 120 -19.758 10.357 -14.449 1.00 0.00 C +ATOM 1926 O ALA A 120 -19.527 10.530 -13.266 1.00 0.00 O +ATOM 1927 CB ALA A 120 -17.880 10.657 -16.126 1.00 0.00 C +ATOM 1928 H ALA A 120 -18.677 12.718 -14.045 1.00 0.00 H +ATOM 1929 HA ALA A 120 -19.958 11.381 -16.299 1.00 0.00 H +ATOM 1930 HB1 ALA A 120 -17.067 10.668 -15.400 1.00 0.00 H +ATOM 1931 HB2 ALA A 120 -17.613 11.206 -17.028 1.00 0.00 H +ATOM 1932 HB3 ALA A 120 -17.987 9.593 -16.335 1.00 0.00 H +ATOM 1933 N TRP A 121 -20.577 9.407 -14.810 1.00 0.00 N +ATOM 1934 CA TRP A 121 -21.176 8.419 -13.918 1.00 0.00 C +ATOM 1935 C TRP A 121 -20.521 7.103 -14.135 1.00 0.00 C +ATOM 1936 O TRP A 121 -20.069 6.757 -15.234 1.00 0.00 O +ATOM 1937 CB TRP A 121 -22.661 8.324 -14.328 1.00 0.00 C +ATOM 1938 CG TRP A 121 -23.582 9.247 -13.575 1.00 0.00 C +ATOM 1939 CD1 TRP A 121 -24.511 10.027 -14.262 1.00 0.00 C +ATOM 1940 CD2 TRP A 121 -24.087 9.217 -12.211 1.00 0.00 C +ATOM 1941 CE2 TRP A 121 -25.192 10.129 -12.102 1.00 0.00 C +ATOM 1942 CE3 TRP A 121 -23.768 8.450 -11.063 1.00 0.00 C +ATOM 1943 NE1 TRP A 121 -25.374 10.633 -13.372 1.00 0.00 N +ATOM 1944 CZ2 TRP A 121 -25.904 10.333 -10.916 1.00 0.00 C +ATOM 1945 CZ3 TRP A 121 -24.444 8.678 -9.867 1.00 0.00 C +ATOM 1946 CH2 TRP A 121 -25.534 9.550 -9.772 1.00 0.00 C +ATOM 1947 H TRP A 121 -20.794 9.334 -15.797 1.00 0.00 H +ATOM 1948 HA TRP A 121 -21.056 8.661 -12.862 1.00 0.00 H +ATOM 1949 HB2 TRP A 121 -22.833 8.612 -15.365 1.00 0.00 H +ATOM 1950 HB3 TRP A 121 -23.018 7.294 -14.294 1.00 0.00 H +ATOM 1951 HD1 TRP A 121 -24.488 10.297 -15.307 1.00 0.00 H +ATOM 1952 HE1 TRP A 121 -26.084 11.312 -13.606 1.00 0.00 H +ATOM 1953 HE3 TRP A 121 -23.082 7.616 -11.063 1.00 0.00 H +ATOM 1954 HZ2 TRP A 121 -26.677 11.088 -10.893 1.00 0.00 H +ATOM 1955 HZ3 TRP A 121 -24.158 8.169 -8.959 1.00 0.00 H +ATOM 1956 HH2 TRP A 121 -26.119 9.568 -8.864 1.00 0.00 H +ATOM 1957 N VAL A 122 -20.427 6.287 -13.061 1.00 0.00 N +ATOM 1958 CA VAL A 122 -19.829 5.006 -13.095 1.00 0.00 C +ATOM 1959 C VAL A 122 -20.320 4.128 -11.941 1.00 0.00 C +ATOM 1960 O VAL A 122 -20.371 4.675 -10.830 1.00 0.00 O +ATOM 1961 CB VAL A 122 -18.249 5.253 -13.009 1.00 0.00 C +ATOM 1962 CG1 VAL A 122 -17.884 6.260 -11.890 1.00 0.00 C +ATOM 1963 CG2 VAL A 122 -17.562 3.887 -12.729 1.00 0.00 C +ATOM 1964 H VAL A 122 -20.693 6.617 -12.142 1.00 0.00 H +ATOM 1965 HA VAL A 122 -19.991 4.516 -14.055 1.00 0.00 H +ATOM 1966 HB VAL A 122 -17.943 5.740 -13.935 1.00 0.00 H +ATOM 1967 HG11 VAL A 122 -16.797 6.341 -11.859 1.00 0.00 H +ATOM 1968 HG12 VAL A 122 -18.327 7.250 -11.997 1.00 0.00 H +ATOM 1969 HG13 VAL A 122 -18.251 5.922 -10.921 1.00 0.00 H +ATOM 1970 HG21 VAL A 122 -17.954 3.142 -13.421 1.00 0.00 H +ATOM 1971 HG22 VAL A 122 -17.753 3.482 -11.735 1.00 0.00 H +ATOM 1972 HG23 VAL A 122 -16.488 4.069 -12.756 1.00 0.00 H +ATOM 1973 N GLN A 123 -20.682 2.827 -12.237 1.00 0.00 N +ATOM 1974 CA GLN A 123 -21.050 1.775 -11.303 1.00 0.00 C +ATOM 1975 C GLN A 123 -19.891 1.265 -10.432 1.00 0.00 C +ATOM 1976 O GLN A 123 -18.789 1.095 -10.986 1.00 0.00 O +ATOM 1977 CB GLN A 123 -21.745 0.586 -11.944 1.00 0.00 C +ATOM 1978 CG GLN A 123 -23.062 1.042 -12.642 1.00 0.00 C +ATOM 1979 CD GLN A 123 -23.771 -0.158 -13.309 1.00 0.00 C +ATOM 1980 NE2 GLN A 123 -25.073 -0.190 -13.313 1.00 0.00 N +ATOM 1981 OE1 GLN A 123 -23.194 -1.182 -13.664 1.00 0.00 O +ATOM 1982 H GLN A 123 -20.448 2.459 -13.151 1.00 0.00 H +ATOM 1983 HA GLN A 123 -21.833 2.194 -10.671 1.00 0.00 H +ATOM 1984 HB2 GLN A 123 -21.026 0.197 -12.664 1.00 0.00 H +ATOM 1985 HB3 GLN A 123 -21.856 -0.231 -11.231 1.00 0.00 H +ATOM 1986 HG2 GLN A 123 -23.710 1.452 -11.867 1.00 0.00 H +ATOM 1987 HG3 GLN A 123 -22.836 1.772 -13.419 1.00 0.00 H +ATOM 1988 HE21 GLN A 123 -25.450 -1.110 -13.510 1.00 0.00 H +ATOM 1989 HE22 GLN A 123 -25.618 0.632 -13.083 1.00 0.00 H +ATOM 1990 N ALA A 124 -20.140 1.085 -9.138 1.00 0.00 N +ATOM 1991 CA ALA A 124 -19.084 0.948 -8.067 1.00 0.00 C +ATOM 1992 C ALA A 124 -18.057 -0.119 -8.421 1.00 0.00 C +ATOM 1993 O ALA A 124 -16.895 0.045 -8.076 1.00 0.00 O +ATOM 1994 CB ALA A 124 -19.740 0.635 -6.718 1.00 0.00 C +ATOM 1995 H ALA A 124 -21.091 1.047 -8.793 1.00 0.00 H +ATOM 1996 HA ALA A 124 -18.434 1.822 -8.020 1.00 0.00 H +ATOM 1997 HB1 ALA A 124 -19.026 0.391 -5.932 1.00 0.00 H +ATOM 1998 HB2 ALA A 124 -20.328 -0.276 -6.829 1.00 0.00 H +ATOM 1999 HB3 ALA A 124 -20.333 1.500 -6.419 1.00 0.00 H +ATOM 2000 N GLY A 125 -18.460 -1.189 -9.135 1.00 0.00 N +ATOM 2001 CA GLY A 125 -17.600 -2.334 -9.563 1.00 0.00 C +ATOM 2002 C GLY A 125 -16.526 -2.040 -10.626 1.00 0.00 C +ATOM 2003 O GLY A 125 -15.642 -2.879 -10.839 1.00 0.00 O +ATOM 2004 H GLY A 125 -19.423 -1.150 -9.445 1.00 0.00 H +ATOM 2005 HA2 GLY A 125 -17.078 -2.706 -8.681 1.00 0.00 H +ATOM 2006 HA3 GLY A 125 -18.194 -3.142 -9.988 1.00 0.00 H +ATOM 2007 N ALA A 126 -16.610 -0.894 -11.318 1.00 0.00 N +ATOM 2008 CA ALA A 126 -15.667 -0.588 -12.485 1.00 0.00 C +ATOM 2009 C ALA A 126 -14.183 -0.299 -11.989 1.00 0.00 C +ATOM 2010 O ALA A 126 -14.013 0.129 -10.818 1.00 0.00 O +ATOM 2011 CB ALA A 126 -16.257 0.585 -13.281 1.00 0.00 C +ATOM 2012 H ALA A 126 -17.359 -0.290 -11.001 1.00 0.00 H +ATOM 2013 HA ALA A 126 -15.640 -1.432 -13.174 1.00 0.00 H +ATOM 2014 HB1 ALA A 126 -15.941 1.494 -12.769 1.00 0.00 H +ATOM 2015 HB2 ALA A 126 -17.338 0.564 -13.421 1.00 0.00 H +ATOM 2016 HB3 ALA A 126 -15.848 0.544 -14.290 1.00 0.00 H +ATOM 2017 N THR A 127 -13.160 -0.625 -12.773 1.00 0.00 N +ATOM 2018 CA THR A 127 -11.801 -0.346 -12.337 1.00 0.00 C +ATOM 2019 C THR A 127 -11.468 1.138 -12.597 1.00 0.00 C +ATOM 2020 O THR A 127 -12.005 1.637 -13.546 1.00 0.00 O +ATOM 2021 CB THR A 127 -10.690 -1.266 -13.011 1.00 0.00 C +ATOM 2022 CG2 THR A 127 -11.030 -2.719 -12.834 1.00 0.00 C +ATOM 2023 OG1 THR A 127 -10.498 -1.010 -14.387 1.00 0.00 O +ATOM 2024 H THR A 127 -13.342 -1.048 -13.675 1.00 0.00 H +ATOM 2025 HA THR A 127 -11.718 -0.518 -11.264 1.00 0.00 H +ATOM 2026 HB THR A 127 -9.807 -0.963 -12.448 1.00 0.00 H +ATOM 2027 HG1 THR A 127 -11.341 -1.059 -14.843 1.00 0.00 H +ATOM 2028 HG21 THR A 127 -11.160 -2.782 -11.753 1.00 0.00 H +ATOM 2029 HG22 THR A 127 -10.162 -3.299 -13.149 1.00 0.00 H +ATOM 2030 HG23 THR A 127 -11.901 -3.061 -13.392 1.00 0.00 H +ATOM 2031 N ILE A 128 -10.572 1.813 -11.877 1.00 0.00 N +ATOM 2032 CA ILE A 128 -10.231 3.241 -12.233 1.00 0.00 C +ATOM 2033 C ILE A 128 -9.589 3.463 -13.618 1.00 0.00 C +ATOM 2034 O ILE A 128 -9.815 4.522 -14.197 1.00 0.00 O +ATOM 2035 CB ILE A 128 -9.433 3.982 -11.140 1.00 0.00 C +ATOM 2036 CG1 ILE A 128 -8.067 3.439 -11.013 1.00 0.00 C +ATOM 2037 CG2 ILE A 128 -10.191 3.978 -9.776 1.00 0.00 C +ATOM 2038 CD1 ILE A 128 -7.106 4.195 -10.159 1.00 0.00 C +ATOM 2039 H ILE A 128 -10.255 1.386 -11.014 1.00 0.00 H +ATOM 2040 HA ILE A 128 -11.209 3.723 -12.229 1.00 0.00 H +ATOM 2041 HB ILE A 128 -9.369 5.006 -11.508 1.00 0.00 H +ATOM 2042 HG12 ILE A 128 -8.102 2.414 -10.645 1.00 0.00 H +ATOM 2043 HG13 ILE A 128 -7.655 3.400 -12.021 1.00 0.00 H +ATOM 2044 HG21 ILE A 128 -10.453 2.975 -9.440 1.00 0.00 H +ATOM 2045 HG22 ILE A 128 -11.070 4.601 -9.941 1.00 0.00 H +ATOM 2046 HG23 ILE A 128 -9.636 4.480 -8.984 1.00 0.00 H +ATOM 2047 HD11 ILE A 128 -7.202 5.230 -10.489 1.00 0.00 H +ATOM 2048 HD12 ILE A 128 -6.097 3.785 -10.110 1.00 0.00 H +ATOM 2049 HD13 ILE A 128 -7.319 4.169 -9.090 1.00 0.00 H +ATOM 2050 N GLY A 129 -8.959 2.375 -14.092 1.00 0.00 N +ATOM 2051 CA GLY A 129 -8.343 2.202 -15.376 1.00 0.00 C +ATOM 2052 C GLY A 129 -9.383 2.205 -16.587 1.00 0.00 C +ATOM 2053 O GLY A 129 -9.045 2.730 -17.625 1.00 0.00 O +ATOM 2054 H GLY A 129 -9.002 1.534 -13.528 1.00 0.00 H +ATOM 2055 HA2 GLY A 129 -7.705 3.064 -15.572 1.00 0.00 H +ATOM 2056 HA3 GLY A 129 -7.892 1.211 -15.329 1.00 0.00 H +ATOM 2057 N GLU A 130 -10.606 1.726 -16.311 1.00 0.00 N +ATOM 2058 CA GLU A 130 -11.773 1.833 -17.294 1.00 0.00 C +ATOM 2059 C GLU A 130 -12.358 3.327 -17.359 1.00 0.00 C +ATOM 2060 O GLU A 130 -12.720 3.757 -18.431 1.00 0.00 O +ATOM 2061 CB GLU A 130 -12.861 0.934 -16.809 1.00 0.00 C +ATOM 2062 CG GLU A 130 -12.600 -0.476 -17.442 1.00 0.00 C +ATOM 2063 CD GLU A 130 -13.341 -1.526 -16.502 1.00 0.00 C +ATOM 2064 OE1 GLU A 130 -14.382 -2.121 -16.860 1.00 0.00 O +ATOM 2065 OE2 GLU A 130 -12.807 -1.795 -15.370 1.00 0.00 O +ATOM 2066 H GLU A 130 -10.873 1.360 -15.405 1.00 0.00 H +ATOM 2067 HA GLU A 130 -11.342 1.597 -18.267 1.00 0.00 H +ATOM 2068 HB2 GLU A 130 -12.931 0.893 -15.722 1.00 0.00 H +ATOM 2069 HB3 GLU A 130 -13.810 1.241 -17.248 1.00 0.00 H +ATOM 2070 HG2 GLU A 130 -13.067 -0.511 -18.426 1.00 0.00 H +ATOM 2071 HG3 GLU A 130 -11.566 -0.753 -17.648 1.00 0.00 H +ATOM 2072 N LEU A 131 -12.389 4.045 -16.215 1.00 0.00 N +ATOM 2073 CA LEU A 131 -12.733 5.483 -16.186 1.00 0.00 C +ATOM 2074 C LEU A 131 -11.560 6.241 -16.902 1.00 0.00 C +ATOM 2075 O LEU A 131 -11.818 6.869 -17.856 1.00 0.00 O +ATOM 2076 CB LEU A 131 -12.884 5.835 -14.753 1.00 0.00 C +ATOM 2077 CG LEU A 131 -13.215 7.346 -14.534 1.00 0.00 C +ATOM 2078 CD1 LEU A 131 -14.437 7.753 -15.406 1.00 0.00 C +ATOM 2079 CD2 LEU A 131 -13.442 7.521 -12.987 1.00 0.00 C +ATOM 2080 H LEU A 131 -12.067 3.609 -15.359 1.00 0.00 H +ATOM 2081 HA LEU A 131 -13.662 5.640 -16.734 1.00 0.00 H +ATOM 2082 HB2 LEU A 131 -13.667 5.131 -14.473 1.00 0.00 H +ATOM 2083 HB3 LEU A 131 -11.936 5.661 -14.244 1.00 0.00 H +ATOM 2084 HG LEU A 131 -12.398 8.010 -14.815 1.00 0.00 H +ATOM 2085 HD11 LEU A 131 -14.077 7.730 -16.434 1.00 0.00 H +ATOM 2086 HD12 LEU A 131 -14.893 8.725 -15.219 1.00 0.00 H +ATOM 2087 HD13 LEU A 131 -15.181 6.978 -15.219 1.00 0.00 H +ATOM 2088 HD21 LEU A 131 -12.516 7.658 -12.429 1.00 0.00 H +ATOM 2089 HD22 LEU A 131 -14.082 8.398 -12.888 1.00 0.00 H +ATOM 2090 HD23 LEU A 131 -13.965 6.710 -12.480 1.00 0.00 H +ATOM 2091 N TYR A 132 -10.295 6.151 -16.469 1.00 0.00 N +ATOM 2092 CA TYR A 132 -9.208 6.636 -17.235 1.00 0.00 C +ATOM 2093 C TYR A 132 -9.217 6.383 -18.787 1.00 0.00 C +ATOM 2094 O TYR A 132 -9.083 7.339 -19.568 1.00 0.00 O +ATOM 2095 CB TYR A 132 -7.895 6.366 -16.526 1.00 0.00 C +ATOM 2096 CG TYR A 132 -7.835 6.787 -15.079 1.00 0.00 C +ATOM 2097 CD1 TYR A 132 -8.740 7.680 -14.510 1.00 0.00 C +ATOM 2098 CD2 TYR A 132 -6.755 6.362 -14.388 1.00 0.00 C +ATOM 2099 CE1 TYR A 132 -8.558 8.109 -13.183 1.00 0.00 C +ATOM 2100 CE2 TYR A 132 -6.558 6.765 -13.076 1.00 0.00 C +ATOM 2101 CZ TYR A 132 -7.455 7.690 -12.485 1.00 0.00 C +ATOM 2102 OH TYR A 132 -7.126 8.320 -11.297 1.00 0.00 O +ATOM 2103 H TYR A 132 -10.115 5.768 -15.548 1.00 0.00 H +ATOM 2104 HA TYR A 132 -9.395 7.708 -17.166 1.00 0.00 H +ATOM 2105 HB2 TYR A 132 -7.656 5.307 -16.632 1.00 0.00 H +ATOM 2106 HB3 TYR A 132 -7.094 6.922 -17.014 1.00 0.00 H +ATOM 2107 HD1 TYR A 132 -9.645 7.971 -15.023 1.00 0.00 H +ATOM 2108 HD2 TYR A 132 -6.014 5.734 -14.860 1.00 0.00 H +ATOM 2109 HE1 TYR A 132 -9.169 8.852 -12.692 1.00 0.00 H +ATOM 2110 HE2 TYR A 132 -5.704 6.372 -12.544 1.00 0.00 H +ATOM 2111 HH TYR A 132 -6.172 8.306 -11.186 1.00 0.00 H +ATOM 2112 N TYR A 133 -9.426 5.126 -19.205 1.00 0.00 N +ATOM 2113 CA TYR A 133 -9.262 4.844 -20.672 1.00 0.00 C +ATOM 2114 C TYR A 133 -10.495 5.415 -21.483 1.00 0.00 C +ATOM 2115 O TYR A 133 -10.437 5.518 -22.715 1.00 0.00 O +ATOM 2116 CB TYR A 133 -9.129 3.361 -20.822 1.00 0.00 C +ATOM 2117 CG TYR A 133 -9.340 2.845 -22.254 1.00 0.00 C +ATOM 2118 CD1 TYR A 133 -10.603 2.389 -22.693 1.00 0.00 C +ATOM 2119 CD2 TYR A 133 -8.221 2.859 -23.055 1.00 0.00 C +ATOM 2120 CE1 TYR A 133 -10.696 1.908 -24.085 1.00 0.00 C +ATOM 2121 CE2 TYR A 133 -8.287 2.298 -24.321 1.00 0.00 C +ATOM 2122 CZ TYR A 133 -9.522 1.752 -24.821 1.00 0.00 C +ATOM 2123 OH TYR A 133 -9.575 1.186 -26.105 1.00 0.00 O +ATOM 2124 H TYR A 133 -9.424 4.350 -18.554 1.00 0.00 H +ATOM 2125 HA TYR A 133 -8.338 5.310 -21.014 1.00 0.00 H +ATOM 2126 HB2 TYR A 133 -8.116 3.081 -20.530 1.00 0.00 H +ATOM 2127 HB3 TYR A 133 -9.759 2.907 -20.057 1.00 0.00 H +ATOM 2128 HD1 TYR A 133 -11.518 2.319 -22.124 1.00 0.00 H +ATOM 2129 HD2 TYR A 133 -7.336 3.302 -22.623 1.00 0.00 H +ATOM 2130 HE1 TYR A 133 -11.627 1.779 -24.616 1.00 0.00 H +ATOM 2131 HE2 TYR A 133 -7.453 2.226 -25.003 1.00 0.00 H +ATOM 2132 HH TYR A 133 -8.735 1.103 -26.560 1.00 0.00 H +ATOM 2133 N GLY A 134 -11.557 5.763 -20.778 1.00 0.00 N +ATOM 2134 CA GLY A 134 -12.791 6.377 -21.449 1.00 0.00 C +ATOM 2135 C GLY A 134 -12.715 7.938 -21.452 1.00 0.00 C +ATOM 2136 O GLY A 134 -13.217 8.535 -22.365 1.00 0.00 O +ATOM 2137 H GLY A 134 -11.543 5.560 -19.786 1.00 0.00 H +ATOM 2138 HA2 GLY A 134 -12.900 6.180 -22.516 1.00 0.00 H +ATOM 2139 HA3 GLY A 134 -13.710 6.020 -20.984 1.00 0.00 H +ATOM 2140 N ILE A 135 -12.040 8.549 -20.407 1.00 0.00 N +ATOM 2141 CA ILE A 135 -11.662 9.942 -20.277 1.00 0.00 C +ATOM 2142 C ILE A 135 -10.776 10.277 -21.377 1.00 0.00 C +ATOM 2143 O ILE A 135 -11.067 11.049 -22.275 1.00 0.00 O +ATOM 2144 CB ILE A 135 -11.184 10.334 -18.843 1.00 0.00 C +ATOM 2145 CG1 ILE A 135 -12.128 10.075 -17.674 1.00 0.00 C +ATOM 2146 CG2 ILE A 135 -10.799 11.825 -18.876 1.00 0.00 C +ATOM 2147 CD1 ILE A 135 -11.697 10.329 -16.177 1.00 0.00 C +ATOM 2148 H ILE A 135 -11.693 7.975 -19.648 1.00 0.00 H +ATOM 2149 HA ILE A 135 -12.593 10.431 -20.563 1.00 0.00 H +ATOM 2150 HB ILE A 135 -10.212 9.902 -18.604 1.00 0.00 H +ATOM 2151 HG12 ILE A 135 -13.080 10.571 -17.865 1.00 0.00 H +ATOM 2152 HG13 ILE A 135 -12.452 9.036 -17.738 1.00 0.00 H +ATOM 2153 HG21 ILE A 135 -10.568 12.036 -17.832 1.00 0.00 H +ATOM 2154 HG22 ILE A 135 -11.746 12.345 -19.018 1.00 0.00 H +ATOM 2155 HG23 ILE A 135 -10.096 12.192 -19.623 1.00 0.00 H +ATOM 2156 HD11 ILE A 135 -10.782 9.777 -15.960 1.00 0.00 H +ATOM 2157 HD12 ILE A 135 -12.589 10.113 -15.588 1.00 0.00 H +ATOM 2158 HD13 ILE A 135 -11.665 11.411 -16.049 1.00 0.00 H +ATOM 2159 N ALA A 136 -9.642 9.548 -21.490 1.00 0.00 N +ATOM 2160 CA ALA A 136 -8.668 9.595 -22.584 1.00 0.00 C +ATOM 2161 C ALA A 136 -9.386 9.486 -23.932 1.00 0.00 C +ATOM 2162 O ALA A 136 -9.157 10.418 -24.736 1.00 0.00 O +ATOM 2163 CB ALA A 136 -7.784 8.376 -22.366 1.00 0.00 C +ATOM 2164 H ALA A 136 -9.444 8.963 -20.688 1.00 0.00 H +ATOM 2165 HA ALA A 136 -8.157 10.555 -22.512 1.00 0.00 H +ATOM 2166 HB1 ALA A 136 -8.373 7.462 -22.289 1.00 0.00 H +ATOM 2167 HB2 ALA A 136 -7.235 8.463 -21.428 1.00 0.00 H +ATOM 2168 HB3 ALA A 136 -7.057 8.439 -23.176 1.00 0.00 H +ATOM 2169 N LYS A 137 -10.291 8.492 -24.160 1.00 0.00 N +ATOM 2170 CA LYS A 137 -10.902 8.450 -25.540 1.00 0.00 C +ATOM 2171 C LYS A 137 -11.688 9.718 -25.866 1.00 0.00 C +ATOM 2172 O LYS A 137 -11.991 10.108 -26.984 1.00 0.00 O +ATOM 2173 CB LYS A 137 -11.818 7.241 -25.500 1.00 0.00 C +ATOM 2174 CG LYS A 137 -12.218 6.867 -26.950 1.00 0.00 C +ATOM 2175 CD LYS A 137 -13.329 5.816 -27.005 1.00 0.00 C +ATOM 2176 CE LYS A 137 -14.609 6.210 -26.338 1.00 0.00 C +ATOM 2177 NZ LYS A 137 -15.698 5.392 -26.756 1.00 0.00 N +ATOM 2178 H LYS A 137 -10.318 7.635 -23.620 1.00 0.00 H +ATOM 2179 HA LYS A 137 -10.067 8.299 -26.225 1.00 0.00 H +ATOM 2180 HB2 LYS A 137 -11.320 6.330 -25.167 1.00 0.00 H +ATOM 2181 HB3 LYS A 137 -12.670 7.494 -24.869 1.00 0.00 H +ATOM 2182 HG2 LYS A 137 -12.531 7.721 -27.549 1.00 0.00 H +ATOM 2183 HG3 LYS A 137 -11.331 6.500 -27.467 1.00 0.00 H +ATOM 2184 HD2 LYS A 137 -13.598 5.682 -28.053 1.00 0.00 H +ATOM 2185 HD3 LYS A 137 -12.877 4.888 -26.655 1.00 0.00 H +ATOM 2186 HE2 LYS A 137 -14.518 6.229 -25.252 1.00 0.00 H +ATOM 2187 HE3 LYS A 137 -14.949 7.222 -26.559 1.00 0.00 H +ATOM 2188 HZ1 LYS A 137 -16.545 5.881 -26.504 1.00 0.00 H +ATOM 2189 HZ2 LYS A 137 -15.733 4.561 -26.183 1.00 0.00 H +ATOM 2190 HZ3 LYS A 137 -15.713 5.236 -27.754 1.00 0.00 H +ATOM 2191 N THR A 138 -12.219 10.423 -24.837 1.00 0.00 N +ATOM 2192 CA THR A 138 -12.984 11.687 -24.832 1.00 0.00 C +ATOM 2193 C THR A 138 -12.134 12.882 -25.078 1.00 0.00 C +ATOM 2194 O THR A 138 -12.524 13.651 -25.910 1.00 0.00 O +ATOM 2195 CB THR A 138 -13.795 11.910 -23.581 1.00 0.00 C +ATOM 2196 CG2 THR A 138 -14.783 13.020 -23.804 1.00 0.00 C +ATOM 2197 OG1 THR A 138 -14.587 10.801 -23.178 1.00 0.00 O +ATOM 2198 H THR A 138 -12.066 9.958 -23.950 1.00 0.00 H +ATOM 2199 HA THR A 138 -13.714 11.728 -25.640 1.00 0.00 H +ATOM 2200 HB THR A 138 -13.175 12.065 -22.698 1.00 0.00 H +ATOM 2201 HG1 THR A 138 -14.050 10.052 -22.910 1.00 0.00 H +ATOM 2202 HG21 THR A 138 -15.495 12.945 -22.982 1.00 0.00 H +ATOM 2203 HG22 THR A 138 -15.261 12.989 -24.784 1.00 0.00 H +ATOM 2204 HG23 THR A 138 -14.252 13.945 -23.580 1.00 0.00 H +ATOM 2205 N SER A 139 -10.948 12.940 -24.488 1.00 0.00 N +ATOM 2206 CA SER A 139 -9.917 13.996 -24.672 1.00 0.00 C +ATOM 2207 C SER A 139 -8.618 13.641 -23.960 1.00 0.00 C +ATOM 2208 O SER A 139 -8.600 13.214 -22.805 1.00 0.00 O +ATOM 2209 CB SER A 139 -10.312 15.331 -24.026 1.00 0.00 C +ATOM 2210 OG SER A 139 -9.288 16.267 -24.297 1.00 0.00 O +ATOM 2211 H SER A 139 -10.683 12.182 -23.870 1.00 0.00 H +ATOM 2212 HA SER A 139 -9.781 14.139 -25.744 1.00 0.00 H +ATOM 2213 HB2 SER A 139 -11.283 15.667 -24.388 1.00 0.00 H +ATOM 2214 HB3 SER A 139 -10.391 15.213 -22.945 1.00 0.00 H +ATOM 2215 HG SER A 139 -9.549 16.462 -25.200 1.00 0.00 H +ATOM 2216 N LEU A 140 -7.482 14.040 -24.579 1.00 0.00 N +ATOM 2217 CA LEU A 140 -6.232 13.994 -23.804 1.00 0.00 C +ATOM 2218 C LEU A 140 -6.090 15.130 -22.787 1.00 0.00 C +ATOM 2219 O LEU A 140 -5.131 15.019 -22.057 1.00 0.00 O +ATOM 2220 CB LEU A 140 -5.006 13.831 -24.736 1.00 0.00 C +ATOM 2221 CG LEU A 140 -4.858 12.519 -25.623 1.00 0.00 C +ATOM 2222 CD1 LEU A 140 -3.484 12.315 -26.164 1.00 0.00 C +ATOM 2223 CD2 LEU A 140 -5.332 11.286 -24.943 1.00 0.00 C +ATOM 2224 H LEU A 140 -7.474 14.615 -25.413 1.00 0.00 H +ATOM 2225 HA LEU A 140 -6.186 13.070 -23.227 1.00 0.00 H +ATOM 2226 HB2 LEU A 140 -4.654 14.764 -25.174 1.00 0.00 H +ATOM 2227 HB3 LEU A 140 -4.241 13.691 -23.971 1.00 0.00 H +ATOM 2228 HG LEU A 140 -5.384 12.789 -26.539 1.00 0.00 H +ATOM 2229 HD11 LEU A 140 -3.414 11.520 -26.907 1.00 0.00 H +ATOM 2230 HD12 LEU A 140 -2.784 11.902 -25.438 1.00 0.00 H +ATOM 2231 HD13 LEU A 140 -3.133 13.282 -26.524 1.00 0.00 H +ATOM 2232 HD21 LEU A 140 -4.786 11.181 -24.006 1.00 0.00 H +ATOM 2233 HD22 LEU A 140 -6.387 11.214 -24.677 1.00 0.00 H +ATOM 2234 HD23 LEU A 140 -5.161 10.444 -25.613 1.00 0.00 H +ATOM 2235 N ASN A 141 -6.980 16.116 -22.705 1.00 0.00 N +ATOM 2236 CA ASN A 141 -6.986 17.352 -21.889 1.00 0.00 C +ATOM 2237 C ASN A 141 -8.015 17.307 -20.726 1.00 0.00 C +ATOM 2238 O ASN A 141 -8.284 18.324 -20.090 1.00 0.00 O +ATOM 2239 CB ASN A 141 -7.207 18.536 -22.915 1.00 0.00 C +ATOM 2240 CG ASN A 141 -6.085 18.684 -23.834 1.00 0.00 C +ATOM 2241 ND2 ASN A 141 -5.093 19.399 -23.427 1.00 0.00 N +ATOM 2242 OD1 ASN A 141 -6.021 18.199 -24.975 1.00 0.00 O +ATOM 2243 H ASN A 141 -7.770 16.004 -23.329 1.00 0.00 H +ATOM 2244 HA ASN A 141 -6.013 17.494 -21.419 1.00 0.00 H +ATOM 2245 HB2 ASN A 141 -8.056 18.328 -23.566 1.00 0.00 H +ATOM 2246 HB3 ASN A 141 -7.315 19.493 -22.405 1.00 0.00 H +ATOM 2247 HD21 ASN A 141 -5.282 20.208 -22.849 1.00 0.00 H +ATOM 2248 HD22 ASN A 141 -4.263 19.325 -24.004 1.00 0.00 H +ATOM 2249 N LEU A 142 -8.424 16.057 -20.508 1.00 0.00 N +ATOM 2250 CA LEU A 142 -9.361 15.734 -19.294 1.00 0.00 C +ATOM 2251 C LEU A 142 -8.694 14.691 -18.499 1.00 0.00 C +ATOM 2252 O LEU A 142 -8.274 13.789 -19.075 1.00 0.00 O +ATOM 2253 CB LEU A 142 -10.770 15.266 -19.734 1.00 0.00 C +ATOM 2254 CG LEU A 142 -11.495 16.443 -20.389 1.00 0.00 C +ATOM 2255 CD1 LEU A 142 -12.814 16.053 -21.046 1.00 0.00 C +ATOM 2256 CD2 LEU A 142 -11.786 17.520 -19.352 1.00 0.00 C +ATOM 2257 H LEU A 142 -8.153 15.298 -21.122 1.00 0.00 H +ATOM 2258 HA LEU A 142 -9.383 16.655 -18.710 1.00 0.00 H +ATOM 2259 HB2 LEU A 142 -10.680 14.528 -20.530 1.00 0.00 H +ATOM 2260 HB3 LEU A 142 -11.401 14.867 -18.940 1.00 0.00 H +ATOM 2261 HG LEU A 142 -10.900 16.952 -21.147 1.00 0.00 H +ATOM 2262 HD11 LEU A 142 -12.517 15.242 -21.712 1.00 0.00 H +ATOM 2263 HD12 LEU A 142 -13.258 16.922 -21.530 1.00 0.00 H +ATOM 2264 HD13 LEU A 142 -13.483 15.654 -20.284 1.00 0.00 H +ATOM 2265 HD21 LEU A 142 -11.935 17.008 -18.402 1.00 0.00 H +ATOM 2266 HD22 LEU A 142 -10.885 18.134 -19.329 1.00 0.00 H +ATOM 2267 HD23 LEU A 142 -12.772 17.924 -19.585 1.00 0.00 H +ATOM 2268 N SER A 143 -8.819 14.768 -17.187 1.00 0.00 N +ATOM 2269 CA SER A 143 -8.455 13.577 -16.366 1.00 0.00 C +ATOM 2270 C SER A 143 -9.386 13.547 -15.109 1.00 0.00 C +ATOM 2271 O SER A 143 -10.498 14.117 -15.105 1.00 0.00 O +ATOM 2272 CB SER A 143 -6.970 13.569 -15.999 1.00 0.00 C +ATOM 2273 OG SER A 143 -6.535 14.543 -15.075 1.00 0.00 O +ATOM 2274 H SER A 143 -9.195 15.603 -16.755 1.00 0.00 H +ATOM 2275 HA SER A 143 -8.667 12.643 -16.888 1.00 0.00 H +ATOM 2276 HB2 SER A 143 -6.689 12.621 -15.540 1.00 0.00 H +ATOM 2277 HB3 SER A 143 -6.445 13.764 -16.934 1.00 0.00 H +ATOM 2278 HG SER A 143 -6.557 15.381 -15.542 1.00 0.00 H +ATOM 2279 N PHE A 144 -8.944 12.844 -14.069 1.00 0.00 N +ATOM 2280 CA PHE A 144 -9.523 12.708 -12.784 1.00 0.00 C +ATOM 2281 C PHE A 144 -8.429 12.352 -11.794 1.00 0.00 C +ATOM 2282 O PHE A 144 -7.746 11.443 -12.077 1.00 0.00 O +ATOM 2283 CB PHE A 144 -10.769 11.794 -12.790 1.00 0.00 C +ATOM 2284 CG PHE A 144 -11.237 11.404 -11.371 1.00 0.00 C +ATOM 2285 CD1 PHE A 144 -11.895 12.395 -10.640 1.00 0.00 C +ATOM 2286 CD2 PHE A 144 -11.116 10.130 -10.814 1.00 0.00 C +ATOM 2287 CE1 PHE A 144 -12.224 12.181 -9.288 1.00 0.00 C +ATOM 2288 CE2 PHE A 144 -11.555 9.828 -9.526 1.00 0.00 C +ATOM 2289 CZ PHE A 144 -12.048 10.855 -8.757 1.00 0.00 C +ATOM 2290 H PHE A 144 -8.041 12.402 -14.193 1.00 0.00 H +ATOM 2291 HA PHE A 144 -9.951 13.661 -12.475 1.00 0.00 H +ATOM 2292 HB2 PHE A 144 -11.605 12.304 -13.268 1.00 0.00 H +ATOM 2293 HB3 PHE A 144 -10.624 10.873 -13.355 1.00 0.00 H +ATOM 2294 HD1 PHE A 144 -12.057 13.387 -11.036 1.00 0.00 H +ATOM 2295 HD2 PHE A 144 -10.693 9.349 -11.429 1.00 0.00 H +ATOM 2296 HE1 PHE A 144 -12.642 12.938 -8.642 1.00 0.00 H +ATOM 2297 HE2 PHE A 144 -11.478 8.832 -9.114 1.00 0.00 H +ATOM 2298 HZ PHE A 144 -12.333 10.686 -7.729 1.00 0.00 H +ATOM 2299 N PRO A 145 -8.300 12.994 -10.599 1.00 0.00 N +ATOM 2300 CA PRO A 145 -7.325 12.573 -9.548 1.00 0.00 C +ATOM 2301 C PRO A 145 -7.840 11.427 -8.679 1.00 0.00 C +ATOM 2302 O PRO A 145 -8.165 11.620 -7.509 1.00 0.00 O +ATOM 2303 CB PRO A 145 -7.119 13.881 -8.754 1.00 0.00 C +ATOM 2304 CG PRO A 145 -8.521 14.429 -8.681 1.00 0.00 C +ATOM 2305 CD PRO A 145 -8.953 14.264 -10.140 1.00 0.00 C +ATOM 2306 HA PRO A 145 -6.322 12.372 -9.926 1.00 0.00 H +ATOM 2307 HB2 PRO A 145 -6.678 13.636 -7.787 1.00 0.00 H +ATOM 2308 HB3 PRO A 145 -6.445 14.509 -9.336 1.00 0.00 H +ATOM 2309 HG2 PRO A 145 -9.241 13.870 -8.084 1.00 0.00 H +ATOM 2310 HG3 PRO A 145 -8.456 15.439 -8.275 1.00 0.00 H +ATOM 2311 HD2 PRO A 145 -10.045 14.275 -10.246 1.00 0.00 H +ATOM 2312 HD3 PRO A 145 -8.481 15.145 -10.590 1.00 0.00 H +ATOM 2313 N GLY A 146 -7.860 10.169 -9.157 1.00 0.00 N +ATOM 2314 CA GLY A 146 -8.277 8.995 -8.441 1.00 0.00 C +ATOM 2315 C GLY A 146 -7.192 8.076 -7.880 1.00 0.00 C +ATOM 2316 O GLY A 146 -7.465 7.283 -6.988 1.00 0.00 O +ATOM 2317 H GLY A 146 -7.571 10.045 -10.120 1.00 0.00 H +ATOM 2318 HA2 GLY A 146 -8.951 9.330 -7.653 1.00 0.00 H +ATOM 2319 HA3 GLY A 146 -8.899 8.429 -9.135 1.00 0.00 H +ATOM 2320 N GLY A 147 -5.914 8.197 -8.379 1.00 0.00 N +ATOM 2321 CA GLY A 147 -4.762 7.355 -8.086 1.00 0.00 C +ATOM 2322 C GLY A 147 -3.931 7.016 -9.347 1.00 0.00 C +ATOM 2323 O GLY A 147 -4.195 7.500 -10.462 1.00 0.00 O +ATOM 2324 H GLY A 147 -5.720 8.978 -8.994 1.00 0.00 H +ATOM 2325 HA2 GLY A 147 -4.124 7.908 -7.396 1.00 0.00 H +ATOM 2326 HA3 GLY A 147 -5.121 6.445 -7.604 1.00 0.00 H +ATOM 2327 N VAL A 148 -2.983 6.110 -9.092 1.00 0.00 N +ATOM 2328 CA VAL A 148 -2.016 5.695 -10.134 1.00 0.00 C +ATOM 2329 C VAL A 148 -2.256 4.185 -10.588 1.00 0.00 C +ATOM 2330 O VAL A 148 -2.121 3.873 -11.757 1.00 0.00 O +ATOM 2331 CB VAL A 148 -0.607 6.134 -9.757 1.00 0.00 C +ATOM 2332 CG1 VAL A 148 -0.233 5.623 -8.425 1.00 0.00 C +ATOM 2333 CG2 VAL A 148 0.313 5.610 -10.807 1.00 0.00 C +ATOM 2334 H VAL A 148 -2.769 5.746 -8.171 1.00 0.00 H +ATOM 2335 HA VAL A 148 -2.236 6.169 -11.091 1.00 0.00 H +ATOM 2336 HB VAL A 148 -0.512 7.208 -9.595 1.00 0.00 H +ATOM 2337 HG11 VAL A 148 0.827 5.645 -8.172 1.00 0.00 H +ATOM 2338 HG12 VAL A 148 -0.762 6.283 -7.738 1.00 0.00 H +ATOM 2339 HG13 VAL A 148 -0.559 4.584 -8.478 1.00 0.00 H +ATOM 2340 HG21 VAL A 148 0.075 5.963 -11.811 1.00 0.00 H +ATOM 2341 HG22 VAL A 148 0.254 4.524 -10.736 1.00 0.00 H +ATOM 2342 HG23 VAL A 148 1.364 5.834 -10.624 1.00 0.00 H +ATOM 2343 N ALA A 149 -2.548 3.283 -9.639 1.00 0.00 N +ATOM 2344 CA ALA A 149 -2.640 1.857 -9.908 1.00 0.00 C +ATOM 2345 C ALA A 149 -4.061 1.556 -10.566 1.00 0.00 C +ATOM 2346 O ALA A 149 -5.008 1.375 -9.864 1.00 0.00 O +ATOM 2347 CB ALA A 149 -2.433 1.073 -8.597 1.00 0.00 C +ATOM 2348 H ALA A 149 -2.819 3.606 -8.718 1.00 0.00 H +ATOM 2349 HA ALA A 149 -1.849 1.644 -10.628 1.00 0.00 H +ATOM 2350 HB1 ALA A 149 -1.474 1.328 -8.147 1.00 0.00 H +ATOM 2351 HB2 ALA A 149 -2.547 0.000 -8.748 1.00 0.00 H +ATOM 2352 HB3 ALA A 149 -3.207 1.311 -7.867 1.00 0.00 H +ATOM 2353 N HID A 150 -4.078 1.341 -11.887 1.00 0.00 N +ATOM 2354 CA HID A 150 -5.316 1.294 -12.655 1.00 0.00 C +ATOM 2355 C HID A 150 -6.335 0.169 -12.141 1.00 0.00 C +ATOM 2356 O HID A 150 -7.415 0.114 -12.662 1.00 0.00 O +ATOM 2357 CB HID A 150 -4.992 1.108 -14.187 1.00 0.00 C +ATOM 2358 CG HID A 150 -4.476 -0.237 -14.522 1.00 0.00 C +ATOM 2359 CD2 HID A 150 -5.156 -1.220 -15.202 1.00 0.00 C +ATOM 2360 ND1 HID A 150 -3.258 -0.754 -14.171 1.00 0.00 N +ATOM 2361 CE1 HID A 150 -3.182 -2.010 -14.644 1.00 0.00 C +ATOM 2362 NE2 HID A 150 -4.332 -2.397 -15.263 1.00 0.00 N +ATOM 2363 H HID A 150 -3.166 1.376 -12.329 1.00 0.00 H +ATOM 2364 HA HID A 150 -5.817 2.256 -12.544 1.00 0.00 H +ATOM 2365 HB2 HID A 150 -5.750 1.429 -14.901 1.00 0.00 H +ATOM 2366 HB3 HID A 150 -4.184 1.777 -14.484 1.00 0.00 H +ATOM 2367 HD1 HID A 150 -2.429 -0.286 -13.835 1.00 0.00 H +ATOM 2368 HD2 HID A 150 -6.142 -1.119 -15.632 1.00 0.00 H +ATOM 2369 HE1 HID A 150 -2.348 -2.688 -14.538 1.00 0.00 H +ATOM 2370 N THR A 151 -5.849 -0.785 -11.366 1.00 0.00 N +ATOM 2371 CA THR A 151 -6.510 -2.009 -10.949 1.00 0.00 C +ATOM 2372 C THR A 151 -7.561 -1.770 -9.898 1.00 0.00 C +ATOM 2373 O THR A 151 -8.441 -2.598 -9.634 1.00 0.00 O +ATOM 2374 CB THR A 151 -5.398 -2.981 -10.454 1.00 0.00 C +ATOM 2375 CG2 THR A 151 -4.415 -3.334 -11.643 1.00 0.00 C +ATOM 2376 OG1 THR A 151 -4.522 -2.380 -9.525 1.00 0.00 O +ATOM 2377 H THR A 151 -5.031 -0.568 -10.811 1.00 0.00 H +ATOM 2378 HA THR A 151 -7.135 -2.398 -11.752 1.00 0.00 H +ATOM 2379 HB THR A 151 -5.972 -3.833 -10.089 1.00 0.00 H +ATOM 2380 HG1 THR A 151 -4.229 -3.075 -8.931 1.00 0.00 H +ATOM 2381 HG21 THR A 151 -4.961 -3.408 -12.584 1.00 0.00 H +ATOM 2382 HG22 THR A 151 -3.944 -4.300 -11.458 1.00 0.00 H +ATOM 2383 HG23 THR A 151 -3.591 -2.631 -11.763 1.00 0.00 H +ATOM 2384 N ILE A 152 -7.460 -0.591 -9.209 1.00 0.00 N +ATOM 2385 CA ILE A 152 -8.382 -0.277 -8.105 1.00 0.00 C +ATOM 2386 C ILE A 152 -9.852 -0.254 -8.466 1.00 0.00 C +ATOM 2387 O ILE A 152 -10.202 0.252 -9.538 1.00 0.00 O +ATOM 2388 CB ILE A 152 -7.864 1.042 -7.454 1.00 0.00 C +ATOM 2389 CG1 ILE A 152 -6.610 0.828 -6.584 1.00 0.00 C +ATOM 2390 CG2 ILE A 152 -8.891 1.742 -6.540 1.00 0.00 C +ATOM 2391 CD1 ILE A 152 -5.758 2.039 -6.391 1.00 0.00 C +ATOM 2392 H ILE A 152 -6.673 0.011 -9.422 1.00 0.00 H +ATOM 2393 HA ILE A 152 -8.308 -1.056 -7.347 1.00 0.00 H +ATOM 2394 HB ILE A 152 -7.663 1.695 -8.303 1.00 0.00 H +ATOM 2395 HG12 ILE A 152 -6.934 0.408 -5.632 1.00 0.00 H +ATOM 2396 HG13 ILE A 152 -5.959 0.094 -7.059 1.00 0.00 H +ATOM 2397 HG21 ILE A 152 -8.368 2.580 -6.080 1.00 0.00 H +ATOM 2398 HG22 ILE A 152 -9.317 1.182 -5.707 1.00 0.00 H +ATOM 2399 HG23 ILE A 152 -9.652 2.081 -7.243 1.00 0.00 H +ATOM 2400 HD11 ILE A 152 -5.979 2.677 -7.247 1.00 0.00 H +ATOM 2401 HD12 ILE A 152 -4.715 1.750 -6.262 1.00 0.00 H +ATOM 2402 HD13 ILE A 152 -6.130 2.593 -5.529 1.00 0.00 H +ATOM 2403 N GLY A 153 -10.728 -0.739 -7.578 1.00 0.00 N +ATOM 2404 CA GLY A 153 -12.168 -0.693 -7.780 1.00 0.00 C +ATOM 2405 C GLY A 153 -12.579 0.804 -7.512 1.00 0.00 C +ATOM 2406 O GLY A 153 -12.099 1.516 -6.637 1.00 0.00 O +ATOM 2407 H GLY A 153 -10.344 -1.081 -6.705 1.00 0.00 H +ATOM 2408 HA2 GLY A 153 -12.389 -0.848 -8.836 1.00 0.00 H +ATOM 2409 HA3 GLY A 153 -12.714 -1.261 -7.027 1.00 0.00 H +ATOM 2410 N VAL A 154 -13.499 1.297 -8.356 1.00 0.00 N +ATOM 2411 CA VAL A 154 -13.936 2.667 -8.326 1.00 0.00 C +ATOM 2412 C VAL A 154 -14.642 2.967 -6.962 1.00 0.00 C +ATOM 2413 O VAL A 154 -14.365 3.934 -6.232 1.00 0.00 O +ATOM 2414 CB VAL A 154 -14.773 2.993 -9.527 1.00 0.00 C +ATOM 2415 CG1 VAL A 154 -15.607 4.188 -9.315 1.00 0.00 C +ATOM 2416 CG2 VAL A 154 -13.742 3.246 -10.713 1.00 0.00 C +ATOM 2417 H VAL A 154 -13.795 0.656 -9.083 1.00 0.00 H +ATOM 2418 HA VAL A 154 -13.118 3.387 -8.353 1.00 0.00 H +ATOM 2419 HB VAL A 154 -15.429 2.134 -9.669 1.00 0.00 H +ATOM 2420 HG11 VAL A 154 -15.100 4.974 -8.755 1.00 0.00 H +ATOM 2421 HG12 VAL A 154 -15.876 4.594 -10.290 1.00 0.00 H +ATOM 2422 HG13 VAL A 154 -16.535 3.948 -8.796 1.00 0.00 H +ATOM 2423 HG21 VAL A 154 -13.150 4.149 -10.564 1.00 0.00 H +ATOM 2424 HG22 VAL A 154 -14.315 3.147 -11.635 1.00 0.00 H +ATOM 2425 HG23 VAL A 154 -13.043 2.410 -10.685 1.00 0.00 H +ATOM 2426 N GLY A 155 -15.568 2.106 -6.530 1.00 0.00 N +ATOM 2427 CA GLY A 155 -16.345 2.165 -5.323 1.00 0.00 C +ATOM 2428 C GLY A 155 -15.547 2.554 -4.074 1.00 0.00 C +ATOM 2429 O GLY A 155 -15.624 3.621 -3.382 1.00 0.00 O +ATOM 2430 H GLY A 155 -15.982 1.491 -7.220 1.00 0.00 H +ATOM 2431 HA2 GLY A 155 -17.068 2.978 -5.393 1.00 0.00 H +ATOM 2432 HA3 GLY A 155 -16.813 1.186 -5.221 1.00 0.00 H +ATOM 2433 N GLY A 156 -14.737 1.603 -3.619 1.00 0.00 N +ATOM 2434 CA GLY A 156 -13.823 1.682 -2.474 1.00 0.00 C +ATOM 2435 C GLY A 156 -12.746 2.701 -2.533 1.00 0.00 C +ATOM 2436 O GLY A 156 -11.997 2.812 -1.562 1.00 0.00 O +ATOM 2437 H GLY A 156 -14.694 0.775 -4.201 1.00 0.00 H +ATOM 2438 HA2 GLY A 156 -14.376 1.822 -1.545 1.00 0.00 H +ATOM 2439 HA3 GLY A 156 -13.303 0.725 -2.421 1.00 0.00 H +ATOM 2440 N GLN A 157 -12.619 3.521 -3.588 1.00 0.00 N +ATOM 2441 CA GLN A 157 -11.763 4.625 -3.713 1.00 0.00 C +ATOM 2442 C GLN A 157 -12.514 5.964 -3.483 1.00 0.00 C +ATOM 2443 O GLN A 157 -12.016 6.882 -2.892 1.00 0.00 O +ATOM 2444 CB GLN A 157 -11.010 4.616 -5.122 1.00 0.00 C +ATOM 2445 CG GLN A 157 -9.918 5.669 -5.240 1.00 0.00 C +ATOM 2446 CD GLN A 157 -8.815 5.629 -4.112 1.00 0.00 C +ATOM 2447 NE2 GLN A 157 -7.797 6.431 -4.327 1.00 0.00 N +ATOM 2448 OE1 GLN A 157 -8.843 4.857 -3.184 1.00 0.00 O +ATOM 2449 H GLN A 157 -13.172 3.249 -4.391 1.00 0.00 H +ATOM 2450 HA GLN A 157 -11.091 4.493 -2.865 1.00 0.00 H +ATOM 2451 HB2 GLN A 157 -10.661 3.622 -5.400 1.00 0.00 H +ATOM 2452 HB3 GLN A 157 -11.766 4.890 -5.858 1.00 0.00 H +ATOM 2453 HG2 GLN A 157 -9.518 5.601 -6.252 1.00 0.00 H +ATOM 2454 HG3 GLN A 157 -10.442 6.625 -5.245 1.00 0.00 H +ATOM 2455 HE21 GLN A 157 -6.985 6.358 -3.725 1.00 0.00 H +ATOM 2456 HE22 GLN A 157 -7.706 6.885 -5.228 1.00 0.00 H +ATOM 2457 N LEU A 158 -13.620 6.121 -4.113 1.00 0.00 N +ATOM 2458 CA LEU A 158 -14.461 7.307 -4.003 1.00 0.00 C +ATOM 2459 C LEU A 158 -15.229 7.407 -2.665 1.00 0.00 C +ATOM 2460 O LEU A 158 -15.557 8.464 -2.180 1.00 0.00 O +ATOM 2461 CB LEU A 158 -15.502 7.408 -5.223 1.00 0.00 C +ATOM 2462 CG LEU A 158 -14.893 7.335 -6.628 1.00 0.00 C +ATOM 2463 CD1 LEU A 158 -16.051 7.450 -7.616 1.00 0.00 C +ATOM 2464 CD2 LEU A 158 -13.676 8.232 -6.952 1.00 0.00 C +ATOM 2465 H LEU A 158 -13.935 5.416 -4.768 1.00 0.00 H +ATOM 2466 HA LEU A 158 -13.913 8.236 -4.156 1.00 0.00 H +ATOM 2467 HB2 LEU A 158 -16.217 6.597 -5.092 1.00 0.00 H +ATOM 2468 HB3 LEU A 158 -16.156 8.276 -5.145 1.00 0.00 H +ATOM 2469 HG LEU A 158 -14.635 6.280 -6.719 1.00 0.00 H +ATOM 2470 HD11 LEU A 158 -16.587 8.397 -7.554 1.00 0.00 H +ATOM 2471 HD12 LEU A 158 -16.744 6.610 -7.562 1.00 0.00 H +ATOM 2472 HD13 LEU A 158 -15.636 7.454 -8.624 1.00 0.00 H +ATOM 2473 HD21 LEU A 158 -13.295 8.057 -7.958 1.00 0.00 H +ATOM 2474 HD22 LEU A 158 -13.908 9.290 -6.835 1.00 0.00 H +ATOM 2475 HD23 LEU A 158 -12.935 7.982 -6.192 1.00 0.00 H +ATOM 2476 N GLY A 159 -15.484 6.203 -2.064 1.00 0.00 N +ATOM 2477 CA GLY A 159 -15.980 5.944 -0.672 1.00 0.00 C +ATOM 2478 C GLY A 159 -14.987 5.917 0.407 1.00 0.00 C +ATOM 2479 O GLY A 159 -15.343 6.014 1.582 1.00 0.00 O +ATOM 2480 H GLY A 159 -15.272 5.337 -2.546 1.00 0.00 H +ATOM 2481 HA2 GLY A 159 -16.751 6.663 -0.394 1.00 0.00 H +ATOM 2482 HA3 GLY A 159 -16.443 4.961 -0.748 1.00 0.00 H +ATOM 2483 N GLY A 160 -13.720 5.709 0.040 1.00 0.00 N +ATOM 2484 CA GLY A 160 -12.669 5.352 0.958 1.00 0.00 C +ATOM 2485 C GLY A 160 -11.747 6.458 1.494 1.00 0.00 C +ATOM 2486 O GLY A 160 -10.843 6.209 2.233 1.00 0.00 O +ATOM 2487 H GLY A 160 -13.438 5.793 -0.929 1.00 0.00 H +ATOM 2488 HA2 GLY A 160 -13.032 4.849 1.855 1.00 0.00 H +ATOM 2489 HA3 GLY A 160 -11.902 4.777 0.439 1.00 0.00 H +ATOM 2490 N GLY A 161 -11.977 7.681 1.072 1.00 0.00 N +ATOM 2491 CA GLY A 161 -11.164 8.848 1.331 1.00 0.00 C +ATOM 2492 C GLY A 161 -10.045 9.088 0.346 1.00 0.00 C +ATOM 2493 O GLY A 161 -8.951 9.571 0.617 1.00 0.00 O +ATOM 2494 H GLY A 161 -12.844 7.756 0.555 1.00 0.00 H +ATOM 2495 HA2 GLY A 161 -11.782 9.746 1.352 1.00 0.00 H +ATOM 2496 HA3 GLY A 161 -10.788 8.823 2.354 1.00 0.00 H +ATOM 2497 N GLY A 162 -10.234 8.600 -0.918 1.00 0.00 N +ATOM 2498 CA GLY A 162 -9.096 8.202 -1.753 1.00 0.00 C +ATOM 2499 C GLY A 162 -8.005 9.253 -2.085 1.00 0.00 C +ATOM 2500 O GLY A 162 -8.265 10.345 -2.539 1.00 0.00 O +ATOM 2501 H GLY A 162 -11.197 8.559 -1.230 1.00 0.00 H +ATOM 2502 HA2 GLY A 162 -8.608 7.330 -1.316 1.00 0.00 H +ATOM 2503 HA3 GLY A 162 -9.470 7.944 -2.743 1.00 0.00 H +ATOM 2504 N TYR A 163 -6.737 8.891 -2.013 1.00 0.00 N +ATOM 2505 CA TYR A 163 -5.608 9.756 -2.474 1.00 0.00 C +ATOM 2506 C TYR A 163 -5.463 9.677 -4.015 1.00 0.00 C +ATOM 2507 O TYR A 163 -5.335 8.613 -4.536 1.00 0.00 O +ATOM 2508 CB TYR A 163 -4.344 9.362 -1.807 1.00 0.00 C +ATOM 2509 CG TYR A 163 -3.061 10.006 -2.453 1.00 0.00 C +ATOM 2510 CD1 TYR A 163 -2.847 11.460 -2.498 1.00 0.00 C +ATOM 2511 CD2 TYR A 163 -2.047 9.052 -2.769 1.00 0.00 C +ATOM 2512 CE1 TYR A 163 -1.641 11.909 -2.913 1.00 0.00 C +ATOM 2513 CE2 TYR A 163 -0.794 9.608 -3.131 1.00 0.00 C +ATOM 2514 CZ TYR A 163 -0.677 11.006 -3.270 1.00 0.00 C +ATOM 2515 OH TYR A 163 0.528 11.357 -3.790 1.00 0.00 O +ATOM 2516 H TYR A 163 -6.531 7.916 -1.830 1.00 0.00 H +ATOM 2517 HA TYR A 163 -5.891 10.756 -2.144 1.00 0.00 H +ATOM 2518 HB2 TYR A 163 -4.297 9.652 -0.757 1.00 0.00 H +ATOM 2519 HB3 TYR A 163 -4.257 8.276 -1.769 1.00 0.00 H +ATOM 2520 HD1 TYR A 163 -3.641 12.085 -2.115 1.00 0.00 H +ATOM 2521 HD2 TYR A 163 -2.202 7.992 -2.633 1.00 0.00 H +ATOM 2522 HE1 TYR A 163 -1.377 12.957 -2.919 1.00 0.00 H +ATOM 2523 HE2 TYR A 163 0.016 9.002 -3.510 1.00 0.00 H +ATOM 2524 HH TYR A 163 0.696 12.298 -3.703 1.00 0.00 H +ATOM 2525 N GLY A 164 -5.389 10.800 -4.714 1.00 0.00 N +ATOM 2526 CA GLY A 164 -5.395 10.816 -6.129 1.00 0.00 C +ATOM 2527 C GLY A 164 -4.132 10.618 -6.881 1.00 0.00 C +ATOM 2528 O GLY A 164 -4.108 10.654 -8.096 1.00 0.00 O +ATOM 2529 H GLY A 164 -5.334 11.689 -4.232 1.00 0.00 H +ATOM 2530 HA2 GLY A 164 -6.195 10.183 -6.515 1.00 0.00 H +ATOM 2531 HA3 GLY A 164 -5.633 11.838 -6.425 1.00 0.00 H +ATOM 2532 N TYR A 165 -3.052 10.253 -6.221 1.00 0.00 N +ATOM 2533 CA TYR A 165 -1.660 10.475 -6.707 1.00 0.00 C +ATOM 2534 C TYR A 165 -1.350 11.872 -7.167 1.00 0.00 C +ATOM 2535 O TYR A 165 -0.438 12.418 -6.594 1.00 0.00 O +ATOM 2536 CB TYR A 165 -1.291 9.303 -7.665 1.00 0.00 C +ATOM 2537 CG TYR A 165 0.073 9.558 -8.318 1.00 0.00 C +ATOM 2538 CD1 TYR A 165 0.184 10.390 -9.499 1.00 0.00 C +ATOM 2539 CD2 TYR A 165 1.301 9.175 -7.591 1.00 0.00 C +ATOM 2540 CE1 TYR A 165 1.488 10.515 -10.105 1.00 0.00 C +ATOM 2541 CE2 TYR A 165 2.503 9.248 -8.308 1.00 0.00 C +ATOM 2542 CZ TYR A 165 2.627 9.938 -9.504 1.00 0.00 C +ATOM 2543 OH TYR A 165 3.832 10.174 -10.060 1.00 0.00 O +ATOM 2544 H TYR A 165 -3.140 10.051 -5.232 1.00 0.00 H +ATOM 2545 HA TYR A 165 -0.986 10.331 -5.862 1.00 0.00 H +ATOM 2546 HB2 TYR A 165 -1.364 8.415 -7.037 1.00 0.00 H +ATOM 2547 HB3 TYR A 165 -1.965 9.348 -8.521 1.00 0.00 H +ATOM 2548 HD1 TYR A 165 -0.709 10.558 -10.083 1.00 0.00 H +ATOM 2549 HD2 TYR A 165 1.155 8.704 -6.629 1.00 0.00 H +ATOM 2550 HE1 TYR A 165 1.544 10.961 -11.087 1.00 0.00 H +ATOM 2551 HE2 TYR A 165 3.391 8.844 -7.846 1.00 0.00 H +ATOM 2552 HH TYR A 165 4.533 9.610 -9.726 1.00 0.00 H +ATOM 2553 N SER A 166 -1.973 12.460 -8.195 1.00 0.00 N +ATOM 2554 CA SER A 166 -1.711 13.816 -8.690 1.00 0.00 C +ATOM 2555 C SER A 166 -2.150 15.011 -7.765 1.00 0.00 C +ATOM 2556 O SER A 166 -2.061 16.175 -8.122 1.00 0.00 O +ATOM 2557 CB SER A 166 -2.251 13.966 -10.143 1.00 0.00 C +ATOM 2558 OG SER A 166 -3.721 13.848 -10.103 1.00 0.00 O +ATOM 2559 H SER A 166 -2.818 12.052 -8.577 1.00 0.00 H +ATOM 2560 HA SER A 166 -0.627 13.930 -8.714 1.00 0.00 H +ATOM 2561 HB2 SER A 166 -1.983 14.945 -10.540 1.00 0.00 H +ATOM 2562 HB3 SER A 166 -1.870 13.202 -10.821 1.00 0.00 H +ATOM 2563 HG SER A 166 -4.091 13.812 -10.988 1.00 0.00 H +ATOM 2564 N THR A 167 -2.551 14.686 -6.487 1.00 0.00 N +ATOM 2565 CA THR A 167 -3.347 15.448 -5.462 1.00 0.00 C +ATOM 2566 C THR A 167 -2.854 16.949 -5.378 1.00 0.00 C +ATOM 2567 O THR A 167 -3.679 17.834 -5.457 1.00 0.00 O +ATOM 2568 CB THR A 167 -3.471 14.783 -4.123 1.00 0.00 C +ATOM 2569 CG2 THR A 167 -3.885 15.624 -2.920 1.00 0.00 C +ATOM 2570 OG1 THR A 167 -4.487 13.875 -4.363 1.00 0.00 O +ATOM 2571 H THR A 167 -2.417 13.695 -6.326 1.00 0.00 H +ATOM 2572 HA THR A 167 -4.356 15.436 -5.876 1.00 0.00 H +ATOM 2573 HB THR A 167 -2.523 14.321 -3.844 1.00 0.00 H +ATOM 2574 HG1 THR A 167 -5.284 14.411 -4.349 1.00 0.00 H +ATOM 2575 HG21 THR A 167 -4.804 16.161 -3.153 1.00 0.00 H +ATOM 2576 HG22 THR A 167 -3.097 16.356 -2.740 1.00 0.00 H +ATOM 2577 HG23 THR A 167 -3.991 15.004 -2.030 1.00 0.00 H +ATOM 2578 N ARG A 168 -1.547 17.246 -5.490 1.00 0.00 N +ATOM 2579 CA ARG A 168 -1.023 18.615 -5.411 1.00 0.00 C +ATOM 2580 C ARG A 168 -1.592 19.694 -6.414 1.00 0.00 C +ATOM 2581 O ARG A 168 -1.469 20.825 -6.124 1.00 0.00 O +ATOM 2582 CB ARG A 168 0.551 18.563 -5.578 1.00 0.00 C +ATOM 2583 CG ARG A 168 1.124 18.045 -4.286 1.00 0.00 C +ATOM 2584 CD ARG A 168 2.677 18.044 -4.153 1.00 0.00 C +ATOM 2585 NE ARG A 168 3.118 19.397 -3.621 1.00 0.00 N +ATOM 2586 CZ ARG A 168 3.656 20.420 -4.239 1.00 0.00 C +ATOM 2587 NH1 ARG A 168 3.919 20.422 -5.486 1.00 0.00 N +ATOM 2588 NH2 ARG A 168 3.898 21.458 -3.548 1.00 0.00 N +ATOM 2589 H ARG A 168 -1.003 16.418 -5.701 1.00 0.00 H +ATOM 2590 HA ARG A 168 -1.169 18.987 -4.397 1.00 0.00 H +ATOM 2591 HB2 ARG A 168 0.862 17.834 -6.327 1.00 0.00 H +ATOM 2592 HB3 ARG A 168 0.954 19.549 -5.807 1.00 0.00 H +ATOM 2593 HG2 ARG A 168 0.780 18.740 -3.520 1.00 0.00 H +ATOM 2594 HG3 ARG A 168 0.652 17.096 -4.033 1.00 0.00 H +ATOM 2595 HD2 ARG A 168 3.023 17.398 -3.347 1.00 0.00 H +ATOM 2596 HD3 ARG A 168 3.151 17.678 -5.064 1.00 0.00 H +ATOM 2597 HE ARG A 168 2.844 19.586 -2.667 1.00 0.00 H +ATOM 2598 HH11 ARG A 168 4.116 19.519 -5.895 1.00 0.00 H +ATOM 2599 HH12 ARG A 168 4.035 21.320 -5.932 1.00 0.00 H +ATOM 2600 HH21 ARG A 168 3.782 21.438 -2.544 1.00 0.00 H +ATOM 2601 HH22 ARG A 168 4.179 22.353 -3.922 1.00 0.00 H +ATOM 2602 N LYS A 169 -2.283 19.282 -7.430 1.00 0.00 N +ATOM 2603 CA LYS A 169 -2.926 20.152 -8.473 1.00 0.00 C +ATOM 2604 C LYS A 169 -4.448 20.230 -8.420 1.00 0.00 C +ATOM 2605 O LYS A 169 -5.084 21.082 -9.115 1.00 0.00 O +ATOM 2606 CB LYS A 169 -2.442 19.787 -9.870 1.00 0.00 C +ATOM 2607 CG LYS A 169 -2.692 20.845 -10.933 1.00 0.00 C +ATOM 2608 CD LYS A 169 -1.938 20.480 -12.173 1.00 0.00 C +ATOM 2609 CE LYS A 169 -2.168 21.515 -13.292 1.00 0.00 C +ATOM 2610 NZ LYS A 169 -1.667 22.907 -12.980 1.00 0.00 N +ATOM 2611 H LYS A 169 -2.577 18.319 -7.537 1.00 0.00 H +ATOM 2612 HA LYS A 169 -2.472 21.129 -8.306 1.00 0.00 H +ATOM 2613 HB2 LYS A 169 -1.365 19.621 -9.842 1.00 0.00 H +ATOM 2614 HB3 LYS A 169 -2.954 18.878 -10.185 1.00 0.00 H +ATOM 2615 HG2 LYS A 169 -3.757 20.853 -11.166 1.00 0.00 H +ATOM 2616 HG3 LYS A 169 -2.469 21.809 -10.475 1.00 0.00 H +ATOM 2617 HD2 LYS A 169 -0.882 20.347 -11.937 1.00 0.00 H +ATOM 2618 HD3 LYS A 169 -2.334 19.540 -12.559 1.00 0.00 H +ATOM 2619 HE2 LYS A 169 -1.639 21.118 -14.158 1.00 0.00 H +ATOM 2620 HE3 LYS A 169 -3.233 21.640 -13.486 1.00 0.00 H +ATOM 2621 HZ1 LYS A 169 -0.810 22.867 -12.448 1.00 0.00 H +ATOM 2622 HZ2 LYS A 169 -2.377 23.286 -12.369 1.00 0.00 H +ATOM 2623 HZ3 LYS A 169 -1.546 23.519 -13.774 1.00 0.00 H +ATOM 2624 N TYR A 170 -5.133 19.327 -7.621 1.00 0.00 N +ATOM 2625 CA TYR A 170 -6.568 19.062 -7.795 1.00 0.00 C +ATOM 2626 C TYR A 170 -7.261 18.581 -6.601 1.00 0.00 C +ATOM 2627 O TYR A 170 -8.494 18.555 -6.445 1.00 0.00 O +ATOM 2628 CB TYR A 170 -6.738 17.972 -8.824 1.00 0.00 C +ATOM 2629 CG TYR A 170 -6.064 18.192 -10.185 1.00 0.00 C +ATOM 2630 CD1 TYR A 170 -6.553 19.276 -10.985 1.00 0.00 C +ATOM 2631 CD2 TYR A 170 -5.159 17.305 -10.777 1.00 0.00 C +ATOM 2632 CE1 TYR A 170 -5.935 19.592 -12.220 1.00 0.00 C +ATOM 2633 CE2 TYR A 170 -4.640 17.595 -12.056 1.00 0.00 C +ATOM 2634 CZ TYR A 170 -4.903 18.820 -12.707 1.00 0.00 C +ATOM 2635 OH TYR A 170 -4.487 19.101 -13.984 1.00 0.00 O +ATOM 2636 H TYR A 170 -4.618 18.584 -7.164 1.00 0.00 H +ATOM 2637 HA TYR A 170 -7.133 19.878 -8.247 1.00 0.00 H +ATOM 2638 HB2 TYR A 170 -6.377 17.002 -8.485 1.00 0.00 H +ATOM 2639 HB3 TYR A 170 -7.777 17.867 -9.137 1.00 0.00 H +ATOM 2640 HD1 TYR A 170 -7.411 19.770 -10.554 1.00 0.00 H +ATOM 2641 HD2 TYR A 170 -4.886 16.438 -10.194 1.00 0.00 H +ATOM 2642 HE1 TYR A 170 -6.263 20.464 -12.766 1.00 0.00 H +ATOM 2643 HE2 TYR A 170 -3.976 16.856 -12.479 1.00 0.00 H +ATOM 2644 HH TYR A 170 -5.113 19.666 -14.442 1.00 0.00 H +ATOM 2645 N GLY A 171 -6.515 18.108 -5.651 1.00 0.00 N +ATOM 2646 CA GLY A 171 -6.970 17.581 -4.375 1.00 0.00 C +ATOM 2647 C GLY A 171 -7.288 16.078 -4.461 1.00 0.00 C +ATOM 2648 O GLY A 171 -6.730 15.419 -5.363 1.00 0.00 O +ATOM 2649 H GLY A 171 -5.505 18.165 -5.699 1.00 0.00 H +ATOM 2650 HA2 GLY A 171 -6.172 17.751 -3.652 1.00 0.00 H +ATOM 2651 HA3 GLY A 171 -7.896 18.085 -4.096 1.00 0.00 H +ATOM 2652 N LEU A 172 -7.972 15.571 -3.433 1.00 0.00 N +ATOM 2653 CA LEU A 172 -8.300 14.165 -3.265 1.00 0.00 C +ATOM 2654 C LEU A 172 -9.463 13.623 -4.110 1.00 0.00 C +ATOM 2655 O LEU A 172 -10.273 14.323 -4.678 1.00 0.00 O +ATOM 2656 CB LEU A 172 -8.687 13.985 -1.729 1.00 0.00 C +ATOM 2657 CG LEU A 172 -7.629 14.431 -0.698 1.00 0.00 C +ATOM 2658 CD1 LEU A 172 -8.101 14.428 0.747 1.00 0.00 C +ATOM 2659 CD2 LEU A 172 -6.294 13.850 -0.704 1.00 0.00 C +ATOM 2660 H LEU A 172 -8.495 16.272 -2.921 1.00 0.00 H +ATOM 2661 HA LEU A 172 -7.445 13.520 -3.468 1.00 0.00 H +ATOM 2662 HB2 LEU A 172 -9.606 14.540 -1.543 1.00 0.00 H +ATOM 2663 HB3 LEU A 172 -8.831 12.905 -1.709 1.00 0.00 H +ATOM 2664 HG LEU A 172 -7.435 15.501 -0.778 1.00 0.00 H +ATOM 2665 HD11 LEU A 172 -7.311 14.625 1.471 1.00 0.00 H +ATOM 2666 HD12 LEU A 172 -8.526 13.452 0.982 1.00 0.00 H +ATOM 2667 HD13 LEU A 172 -8.860 15.149 1.049 1.00 0.00 H +ATOM 2668 HD21 LEU A 172 -5.979 13.690 -1.736 1.00 0.00 H +ATOM 2669 HD22 LEU A 172 -5.551 14.434 -0.161 1.00 0.00 H +ATOM 2670 HD23 LEU A 172 -6.373 12.817 -0.364 1.00 0.00 H +ATOM 2671 N ALA A 173 -9.545 12.335 -4.215 1.00 0.00 N +ATOM 2672 CA ALA A 173 -10.534 11.669 -5.096 1.00 0.00 C +ATOM 2673 C ALA A 173 -11.957 12.037 -4.745 1.00 0.00 C +ATOM 2674 O ALA A 173 -12.768 12.601 -5.513 1.00 0.00 O +ATOM 2675 CB ALA A 173 -10.365 10.180 -5.081 1.00 0.00 C +ATOM 2676 H ALA A 173 -8.885 11.744 -3.724 1.00 0.00 H +ATOM 2677 HA ALA A 173 -10.378 11.967 -6.133 1.00 0.00 H +ATOM 2678 HB1 ALA A 173 -10.268 9.786 -4.069 1.00 0.00 H +ATOM 2679 HB2 ALA A 173 -9.441 9.881 -5.576 1.00 0.00 H +ATOM 2680 HB3 ALA A 173 -11.244 9.713 -5.525 1.00 0.00 H +ATOM 2681 N SER A 174 -12.169 11.906 -3.458 1.00 0.00 N +ATOM 2682 CA SER A 174 -13.391 12.306 -2.730 1.00 0.00 C +ATOM 2683 C SER A 174 -13.757 13.784 -2.878 1.00 0.00 C +ATOM 2684 O SER A 174 -14.941 14.113 -2.963 1.00 0.00 O +ATOM 2685 CB SER A 174 -13.307 11.837 -1.281 1.00 0.00 C +ATOM 2686 OG SER A 174 -13.157 10.468 -1.222 1.00 0.00 O +ATOM 2687 H SER A 174 -11.454 11.456 -2.900 1.00 0.00 H +ATOM 2688 HA SER A 174 -14.138 11.684 -3.224 1.00 0.00 H +ATOM 2689 HB2 SER A 174 -12.451 12.221 -0.725 1.00 0.00 H +ATOM 2690 HB3 SER A 174 -14.215 12.240 -0.834 1.00 0.00 H +ATOM 2691 HG SER A 174 -13.814 10.173 -0.587 1.00 0.00 H +ATOM 2692 N ASP A 175 -12.745 14.674 -2.893 1.00 0.00 N +ATOM 2693 CA ASP A 175 -12.953 16.116 -3.057 1.00 0.00 C +ATOM 2694 C ASP A 175 -13.668 16.480 -4.382 1.00 0.00 C +ATOM 2695 O ASP A 175 -14.069 17.611 -4.648 1.00 0.00 O +ATOM 2696 CB ASP A 175 -11.610 16.895 -3.005 1.00 0.00 C +ATOM 2697 CG ASP A 175 -10.891 16.856 -1.714 1.00 0.00 C +ATOM 2698 OD1 ASP A 175 -11.517 16.706 -0.653 1.00 0.00 O +ATOM 2699 OD2 ASP A 175 -9.640 17.056 -1.681 1.00 0.00 O +ATOM 2700 H ASP A 175 -11.798 14.326 -2.801 1.00 0.00 H +ATOM 2701 HA ASP A 175 -13.498 16.474 -2.184 1.00 0.00 H +ATOM 2702 HB2 ASP A 175 -11.020 16.561 -3.859 1.00 0.00 H +ATOM 2703 HB3 ASP A 175 -11.751 17.965 -3.160 1.00 0.00 H +ATOM 2704 N ASN A 176 -13.722 15.598 -5.324 1.00 0.00 N +ATOM 2705 CA ASN A 176 -14.084 15.783 -6.720 1.00 0.00 C +ATOM 2706 C ASN A 176 -15.265 14.803 -7.035 1.00 0.00 C +ATOM 2707 O ASN A 176 -15.597 14.681 -8.204 1.00 0.00 O +ATOM 2708 CB ASN A 176 -12.734 15.641 -7.512 1.00 0.00 C +ATOM 2709 CG ASN A 176 -11.664 16.768 -7.362 1.00 0.00 C +ATOM 2710 ND2 ASN A 176 -10.625 16.569 -6.553 1.00 0.00 N +ATOM 2711 OD1 ASN A 176 -11.857 17.812 -7.934 1.00 0.00 O +ATOM 2712 H ASN A 176 -13.249 14.734 -5.087 1.00 0.00 H +ATOM 2713 HA ASN A 176 -14.495 16.775 -6.906 1.00 0.00 H +ATOM 2714 HB2 ASN A 176 -12.327 14.673 -7.219 1.00 0.00 H +ATOM 2715 HB3 ASN A 176 -13.028 15.607 -8.561 1.00 0.00 H +ATOM 2716 HD21 ASN A 176 -10.554 15.644 -6.146 1.00 0.00 H +ATOM 2717 HD22 ASN A 176 -9.879 17.248 -6.471 1.00 0.00 H +ATOM 2718 N VAL A 177 -15.806 14.077 -6.031 1.00 0.00 N +ATOM 2719 CA VAL A 177 -17.102 13.372 -6.160 1.00 0.00 C +ATOM 2720 C VAL A 177 -18.260 14.330 -6.068 1.00 0.00 C +ATOM 2721 O VAL A 177 -18.294 15.183 -5.206 1.00 0.00 O +ATOM 2722 CB VAL A 177 -17.282 12.241 -5.146 1.00 0.00 C +ATOM 2723 CG1 VAL A 177 -18.688 11.533 -5.047 1.00 0.00 C +ATOM 2724 CG2 VAL A 177 -16.278 11.190 -5.372 1.00 0.00 C +ATOM 2725 H VAL A 177 -15.571 14.333 -5.080 1.00 0.00 H +ATOM 2726 HA VAL A 177 -17.060 12.837 -7.108 1.00 0.00 H +ATOM 2727 HB VAL A 177 -17.126 12.706 -4.172 1.00 0.00 H +ATOM 2728 HG11 VAL A 177 -19.028 11.189 -6.024 1.00 0.00 H +ATOM 2729 HG12 VAL A 177 -18.780 10.661 -4.398 1.00 0.00 H +ATOM 2730 HG13 VAL A 177 -19.438 12.264 -4.747 1.00 0.00 H +ATOM 2731 HG21 VAL A 177 -16.517 10.579 -6.242 1.00 0.00 H +ATOM 2732 HG22 VAL A 177 -16.265 10.530 -4.505 1.00 0.00 H +ATOM 2733 HG23 VAL A 177 -15.308 11.674 -5.486 1.00 0.00 H +ATOM 2734 N ILE A 178 -19.170 14.309 -7.067 1.00 0.00 N +ATOM 2735 CA ILE A 178 -20.371 15.168 -7.155 1.00 0.00 C +ATOM 2736 C ILE A 178 -21.652 14.610 -6.494 1.00 0.00 C +ATOM 2737 O ILE A 178 -22.359 15.357 -5.867 1.00 0.00 O +ATOM 2738 CB ILE A 178 -20.628 15.529 -8.620 1.00 0.00 C +ATOM 2739 CG1 ILE A 178 -19.301 15.882 -9.395 1.00 0.00 C +ATOM 2740 CG2 ILE A 178 -21.796 16.490 -8.854 1.00 0.00 C +ATOM 2741 CD1 ILE A 178 -19.428 16.126 -10.879 1.00 0.00 C +ATOM 2742 H ILE A 178 -19.076 13.719 -7.885 1.00 0.00 H +ATOM 2743 HA ILE A 178 -20.254 16.095 -6.593 1.00 0.00 H +ATOM 2744 HB ILE A 178 -20.884 14.593 -9.117 1.00 0.00 H +ATOM 2745 HG12 ILE A 178 -19.077 16.834 -8.913 1.00 0.00 H +ATOM 2746 HG13 ILE A 178 -18.429 15.269 -9.167 1.00 0.00 H +ATOM 2747 HG21 ILE A 178 -22.080 16.558 -9.904 1.00 0.00 H +ATOM 2748 HG22 ILE A 178 -21.513 17.490 -8.525 1.00 0.00 H +ATOM 2749 HG23 ILE A 178 -22.723 16.145 -8.397 1.00 0.00 H +ATOM 2750 HD11 ILE A 178 -19.576 15.194 -11.425 1.00 0.00 H +ATOM 2751 HD12 ILE A 178 -18.477 16.583 -11.152 1.00 0.00 H +ATOM 2752 HD13 ILE A 178 -20.265 16.797 -11.073 1.00 0.00 H +ATOM 2753 N ASP A 179 -21.955 13.308 -6.697 1.00 0.00 N +ATOM 2754 CA ASP A 179 -23.215 12.603 -6.183 1.00 0.00 C +ATOM 2755 C ASP A 179 -22.952 11.017 -6.035 1.00 0.00 C +ATOM 2756 O ASP A 179 -21.886 10.613 -6.500 1.00 0.00 O +ATOM 2757 CB ASP A 179 -24.350 12.812 -7.287 1.00 0.00 C +ATOM 2758 CG ASP A 179 -25.844 12.713 -6.893 1.00 0.00 C +ATOM 2759 OD1 ASP A 179 -26.761 13.357 -7.523 1.00 0.00 O +ATOM 2760 OD2 ASP A 179 -26.174 12.028 -5.907 1.00 0.00 O +ATOM 2761 H ASP A 179 -21.272 12.716 -7.155 1.00 0.00 H +ATOM 2762 HA ASP A 179 -23.529 13.117 -5.274 1.00 0.00 H +ATOM 2763 HB2 ASP A 179 -24.244 13.847 -7.612 1.00 0.00 H +ATOM 2764 HB3 ASP A 179 -24.078 12.153 -8.112 1.00 0.00 H +ATOM 2765 N ALA A 180 -23.921 10.354 -5.435 1.00 0.00 N +ATOM 2766 CA ALA A 180 -23.858 8.916 -5.063 1.00 0.00 C +ATOM 2767 C ALA A 180 -25.274 8.247 -5.092 1.00 0.00 C +ATOM 2768 O ALA A 180 -26.221 8.874 -4.675 1.00 0.00 O +ATOM 2769 CB ALA A 180 -23.317 8.884 -3.658 1.00 0.00 C +ATOM 2770 H ALA A 180 -24.710 10.803 -4.986 1.00 0.00 H +ATOM 2771 HA ALA A 180 -23.162 8.349 -5.681 1.00 0.00 H +ATOM 2772 HB1 ALA A 180 -23.939 9.502 -3.011 1.00 0.00 H +ATOM 2773 HB2 ALA A 180 -22.280 9.199 -3.538 1.00 0.00 H +ATOM 2774 HB3 ALA A 180 -23.395 7.902 -3.191 1.00 0.00 H +ATOM 2775 N GLN A 181 -25.267 6.978 -5.525 1.00 0.00 N +ATOM 2776 CA GLN A 181 -26.487 6.152 -5.524 1.00 0.00 C +ATOM 2777 C GLN A 181 -26.471 5.190 -4.344 1.00 0.00 C +ATOM 2778 O GLN A 181 -26.205 4.027 -4.466 1.00 0.00 O +ATOM 2779 CB GLN A 181 -26.679 5.584 -6.861 1.00 0.00 C +ATOM 2780 CG GLN A 181 -26.757 6.489 -8.108 1.00 0.00 C +ATOM 2781 CD GLN A 181 -27.516 5.919 -9.270 1.00 0.00 C +ATOM 2782 NE2 GLN A 181 -27.227 6.295 -10.444 1.00 0.00 N +ATOM 2783 OE1 GLN A 181 -28.387 5.077 -9.083 1.00 0.00 O +ATOM 2784 H GLN A 181 -24.409 6.590 -5.899 1.00 0.00 H +ATOM 2785 HA GLN A 181 -27.330 6.824 -5.367 1.00 0.00 H +ATOM 2786 HB2 GLN A 181 -25.821 4.948 -7.078 1.00 0.00 H +ATOM 2787 HB3 GLN A 181 -27.551 4.932 -6.811 1.00 0.00 H +ATOM 2788 HG2 GLN A 181 -27.353 7.329 -7.751 1.00 0.00 H +ATOM 2789 HG3 GLN A 181 -25.792 6.836 -8.476 1.00 0.00 H +ATOM 2790 HE21 GLN A 181 -27.916 6.079 -11.154 1.00 0.00 H +ATOM 2791 HE22 GLN A 181 -26.619 7.098 -10.556 1.00 0.00 H +ATOM 2792 N LEU A 182 -26.721 5.768 -3.140 1.00 0.00 N +ATOM 2793 CA LEU A 182 -26.998 5.046 -1.834 1.00 0.00 C +ATOM 2794 C LEU A 182 -28.394 4.282 -1.832 1.00 0.00 C +ATOM 2795 O LEU A 182 -29.437 4.880 -1.935 1.00 0.00 O +ATOM 2796 CB LEU A 182 -26.903 6.128 -0.754 1.00 0.00 C +ATOM 2797 CG LEU A 182 -27.304 5.768 0.736 1.00 0.00 C +ATOM 2798 CD1 LEU A 182 -26.402 4.695 1.348 1.00 0.00 C +ATOM 2799 CD2 LEU A 182 -27.204 7.139 1.479 1.00 0.00 C +ATOM 2800 H LEU A 182 -27.074 6.710 -3.260 1.00 0.00 H +ATOM 2801 HA LEU A 182 -26.118 4.418 -1.694 1.00 0.00 H +ATOM 2802 HB2 LEU A 182 -25.868 6.464 -0.804 1.00 0.00 H +ATOM 2803 HB3 LEU A 182 -27.452 6.998 -1.114 1.00 0.00 H +ATOM 2804 HG LEU A 182 -28.362 5.513 0.678 1.00 0.00 H +ATOM 2805 HD11 LEU A 182 -25.402 5.111 1.471 1.00 0.00 H +ATOM 2806 HD12 LEU A 182 -26.416 3.812 0.710 1.00 0.00 H +ATOM 2807 HD13 LEU A 182 -26.798 4.377 2.313 1.00 0.00 H +ATOM 2808 HD21 LEU A 182 -26.149 7.415 1.473 1.00 0.00 H +ATOM 2809 HD22 LEU A 182 -27.838 7.848 0.945 1.00 0.00 H +ATOM 2810 HD23 LEU A 182 -27.622 6.898 2.456 1.00 0.00 H +ATOM 2811 N ILE A 183 -28.307 2.922 -1.676 1.00 0.00 N +ATOM 2812 CA ILE A 183 -29.514 2.087 -1.544 1.00 0.00 C +ATOM 2813 C ILE A 183 -29.922 2.141 -0.096 1.00 0.00 C +ATOM 2814 O ILE A 183 -29.178 2.090 0.843 1.00 0.00 O +ATOM 2815 CB ILE A 183 -29.296 0.592 -2.032 1.00 0.00 C +ATOM 2816 CG1 ILE A 183 -28.642 0.571 -3.477 1.00 0.00 C +ATOM 2817 CG2 ILE A 183 -30.599 -0.178 -2.047 1.00 0.00 C +ATOM 2818 CD1 ILE A 183 -28.171 -0.786 -3.925 1.00 0.00 C +ATOM 2819 H ILE A 183 -27.364 2.555 -1.722 1.00 0.00 H +ATOM 2820 HA ILE A 183 -30.264 2.534 -2.198 1.00 0.00 H +ATOM 2821 HB ILE A 183 -28.541 0.245 -1.327 1.00 0.00 H +ATOM 2822 HG12 ILE A 183 -29.258 1.069 -4.226 1.00 0.00 H +ATOM 2823 HG13 ILE A 183 -27.736 1.161 -3.343 1.00 0.00 H +ATOM 2824 HG21 ILE A 183 -30.950 -0.390 -1.037 1.00 0.00 H +ATOM 2825 HG22 ILE A 183 -30.654 -1.114 -2.604 1.00 0.00 H +ATOM 2826 HG23 ILE A 183 -31.373 0.457 -2.477 1.00 0.00 H +ATOM 2827 HD11 ILE A 183 -27.880 -1.274 -2.995 1.00 0.00 H +ATOM 2828 HD12 ILE A 183 -27.363 -0.810 -4.657 1.00 0.00 H +ATOM 2829 HD13 ILE A 183 -29.058 -1.344 -4.226 1.00 0.00 H +ATOM 2830 N ASP A 184 -31.198 2.258 0.179 1.00 0.00 N +ATOM 2831 CA ASP A 184 -31.855 2.035 1.422 1.00 0.00 C +ATOM 2832 C ASP A 184 -32.721 0.802 1.364 1.00 0.00 C +ATOM 2833 O ASP A 184 -33.455 0.564 0.479 1.00 0.00 O +ATOM 2834 CB ASP A 184 -32.686 3.300 1.706 1.00 0.00 C +ATOM 2835 CG ASP A 184 -33.256 3.303 3.082 1.00 0.00 C +ATOM 2836 OD1 ASP A 184 -33.879 4.362 3.344 1.00 0.00 O +ATOM 2837 OD2 ASP A 184 -33.288 2.339 3.866 1.00 0.00 O +ATOM 2838 H ASP A 184 -31.820 2.574 -0.556 1.00 0.00 H +ATOM 2839 HA ASP A 184 -31.154 2.018 2.256 1.00 0.00 H +ATOM 2840 HB2 ASP A 184 -32.021 4.161 1.632 1.00 0.00 H +ATOM 2841 HB3 ASP A 184 -33.460 3.372 0.942 1.00 0.00 H +ATOM 2842 N ALA A 185 -32.577 -0.094 2.389 1.00 0.00 N +ATOM 2843 CA ALA A 185 -33.347 -1.291 2.601 1.00 0.00 C +ATOM 2844 C ALA A 185 -34.847 -1.087 2.904 1.00 0.00 C +ATOM 2845 O ALA A 185 -35.638 -2.014 2.908 1.00 0.00 O +ATOM 2846 CB ALA A 185 -32.632 -1.997 3.732 1.00 0.00 C +ATOM 2847 H ALA A 185 -31.915 0.250 3.073 1.00 0.00 H +ATOM 2848 HA ALA A 185 -33.170 -1.776 1.641 1.00 0.00 H +ATOM 2849 HB1 ALA A 185 -33.012 -2.935 4.139 1.00 0.00 H +ATOM 2850 HB2 ALA A 185 -32.580 -1.273 4.545 1.00 0.00 H +ATOM 2851 HB3 ALA A 185 -31.627 -2.226 3.380 1.00 0.00 H +ATOM 2852 N ARG A 186 -35.285 0.151 3.103 1.00 0.00 N +ATOM 2853 CA ARG A 186 -36.686 0.544 2.885 1.00 0.00 C +ATOM 2854 C ARG A 186 -37.069 0.827 1.372 1.00 0.00 C +ATOM 2855 O ARG A 186 -37.983 1.641 1.123 1.00 0.00 O +ATOM 2856 CB ARG A 186 -36.830 1.978 3.609 1.00 0.00 C +ATOM 2857 CG ARG A 186 -36.711 1.768 5.141 1.00 0.00 C +ATOM 2858 CD ARG A 186 -36.685 3.159 5.791 1.00 0.00 C +ATOM 2859 NE ARG A 186 -35.423 3.888 5.617 1.00 0.00 N +ATOM 2860 CZ ARG A 186 -34.851 4.807 6.380 1.00 0.00 C +ATOM 2861 NH1 ARG A 186 -35.280 5.316 7.482 1.00 0.00 N +ATOM 2862 NH2 ARG A 186 -33.701 5.253 6.013 1.00 0.00 N +ATOM 2863 H ARG A 186 -34.636 0.925 3.176 1.00 0.00 H +ATOM 2864 HA ARG A 186 -37.472 -0.165 3.146 1.00 0.00 H +ATOM 2865 HB2 ARG A 186 -36.032 2.669 3.336 1.00 0.00 H +ATOM 2866 HB3 ARG A 186 -37.738 2.536 3.381 1.00 0.00 H +ATOM 2867 HG2 ARG A 186 -37.604 1.227 5.456 1.00 0.00 H +ATOM 2868 HG3 ARG A 186 -35.724 1.351 5.340 1.00 0.00 H +ATOM 2869 HD2 ARG A 186 -37.397 3.770 5.236 1.00 0.00 H +ATOM 2870 HD3 ARG A 186 -36.989 3.087 6.836 1.00 0.00 H +ATOM 2871 HE ARG A 186 -34.873 3.579 4.828 1.00 0.00 H +ATOM 2872 HH11 ARG A 186 -36.228 5.135 7.779 1.00 0.00 H +ATOM 2873 HH12 ARG A 186 -34.736 6.029 7.947 1.00 0.00 H +ATOM 2874 HH21 ARG A 186 -33.304 4.853 5.175 1.00 0.00 H +ATOM 2875 HH22 ARG A 186 -33.253 6.011 6.507 1.00 0.00 H +ATOM 2876 N GLY A 187 -36.541 0.063 0.374 1.00 0.00 N +ATOM 2877 CA GLY A 187 -36.958 -0.015 -0.986 1.00 0.00 C +ATOM 2878 C GLY A 187 -36.499 0.982 -2.041 1.00 0.00 C +ATOM 2879 O GLY A 187 -36.899 0.744 -3.177 1.00 0.00 O +ATOM 2880 H GLY A 187 -35.838 -0.586 0.707 1.00 0.00 H +ATOM 2881 HA2 GLY A 187 -36.643 -0.942 -1.465 1.00 0.00 H +ATOM 2882 HA3 GLY A 187 -38.037 0.078 -1.101 1.00 0.00 H +ATOM 2883 N ARG A 188 -35.657 1.973 -1.808 1.00 0.00 N +ATOM 2884 CA ARG A 188 -35.368 3.096 -2.699 1.00 0.00 C +ATOM 2885 C ARG A 188 -33.852 3.411 -2.829 1.00 0.00 C +ATOM 2886 O ARG A 188 -33.016 2.711 -2.247 1.00 0.00 O +ATOM 2887 CB ARG A 188 -36.314 4.255 -2.365 1.00 0.00 C +ATOM 2888 CG ARG A 188 -36.169 4.872 -0.957 1.00 0.00 C +ATOM 2889 CD ARG A 188 -34.849 5.632 -0.594 1.00 0.00 C +ATOM 2890 NE ARG A 188 -34.849 5.974 0.840 1.00 0.00 N +ATOM 2891 CZ ARG A 188 -35.307 6.988 1.546 1.00 0.00 C +ATOM 2892 NH1 ARG A 188 -35.826 8.037 0.988 1.00 0.00 N +ATOM 2893 NH2 ARG A 188 -35.302 6.907 2.790 1.00 0.00 N +ATOM 2894 H ARG A 188 -35.175 1.862 -0.925 1.00 0.00 H +ATOM 2895 HA ARG A 188 -35.794 2.837 -3.669 1.00 0.00 H +ATOM 2896 HB2 ARG A 188 -36.311 4.993 -3.167 1.00 0.00 H +ATOM 2897 HB3 ARG A 188 -37.328 3.866 -2.447 1.00 0.00 H +ATOM 2898 HG2 ARG A 188 -37.048 5.513 -0.881 1.00 0.00 H +ATOM 2899 HG3 ARG A 188 -36.294 4.085 -0.214 1.00 0.00 H +ATOM 2900 HD2 ARG A 188 -33.941 5.056 -0.771 1.00 0.00 H +ATOM 2901 HD3 ARG A 188 -34.861 6.540 -1.198 1.00 0.00 H +ATOM 2902 HE ARG A 188 -34.427 5.213 1.353 1.00 0.00 H +ATOM 2903 HH11 ARG A 188 -35.753 8.039 -0.019 1.00 0.00 H +ATOM 2904 HH12 ARG A 188 -36.286 8.725 1.567 1.00 0.00 H +ATOM 2905 HH21 ARG A 188 -34.861 6.097 3.201 1.00 0.00 H +ATOM 2906 HH22 ARG A 188 -35.757 7.510 3.461 1.00 0.00 H +ATOM 2907 N ILE A 189 -33.479 4.421 -3.588 1.00 0.00 N +ATOM 2908 CA ILE A 189 -32.043 4.905 -3.670 1.00 0.00 C +ATOM 2909 C ILE A 189 -32.056 6.428 -3.579 1.00 0.00 C +ATOM 2910 O ILE A 189 -32.842 7.202 -4.102 1.00 0.00 O +ATOM 2911 CB ILE A 189 -31.379 4.429 -4.972 1.00 0.00 C +ATOM 2912 CG1 ILE A 189 -31.535 2.897 -5.160 1.00 0.00 C +ATOM 2913 CG2 ILE A 189 -29.892 4.753 -4.996 1.00 0.00 C +ATOM 2914 CD1 ILE A 189 -30.866 2.402 -6.527 1.00 0.00 C +ATOM 2915 H ILE A 189 -34.218 4.915 -4.073 1.00 0.00 H +ATOM 2916 HA ILE A 189 -31.505 4.538 -2.796 1.00 0.00 H +ATOM 2917 HB ILE A 189 -31.830 4.988 -5.791 1.00 0.00 H +ATOM 2918 HG12 ILE A 189 -31.047 2.316 -4.377 1.00 0.00 H +ATOM 2919 HG13 ILE A 189 -32.605 2.692 -5.140 1.00 0.00 H +ATOM 2920 HG21 ILE A 189 -29.756 5.720 -4.512 1.00 0.00 H +ATOM 2921 HG22 ILE A 189 -29.677 4.835 -6.062 1.00 0.00 H +ATOM 2922 HG23 ILE A 189 -29.419 3.928 -4.463 1.00 0.00 H +ATOM 2923 HD11 ILE A 189 -31.082 1.335 -6.590 1.00 0.00 H +ATOM 2924 HD12 ILE A 189 -29.785 2.497 -6.424 1.00 0.00 H +ATOM 2925 HD13 ILE A 189 -31.268 2.916 -7.400 1.00 0.00 H +ATOM 2926 N LEU A 190 -31.260 6.964 -2.654 1.00 0.00 N +ATOM 2927 CA LEU A 190 -31.200 8.364 -2.248 1.00 0.00 C +ATOM 2928 C LEU A 190 -30.200 9.038 -3.205 1.00 0.00 C +ATOM 2929 O LEU A 190 -29.276 8.424 -3.757 1.00 0.00 O +ATOM 2930 CB LEU A 190 -30.703 8.440 -0.862 1.00 0.00 C +ATOM 2931 CG LEU A 190 -31.549 8.020 0.363 1.00 0.00 C +ATOM 2932 CD1 LEU A 190 -30.838 7.622 1.566 1.00 0.00 C +ATOM 2933 CD2 LEU A 190 -32.448 9.137 0.757 1.00 0.00 C +ATOM 2934 H LEU A 190 -30.632 6.299 -2.218 1.00 0.00 H +ATOM 2935 HA LEU A 190 -32.181 8.806 -2.422 1.00 0.00 H +ATOM 2936 HB2 LEU A 190 -29.877 7.729 -0.843 1.00 0.00 H +ATOM 2937 HB3 LEU A 190 -30.307 9.454 -0.806 1.00 0.00 H +ATOM 2938 HG LEU A 190 -32.171 7.169 0.083 1.00 0.00 H +ATOM 2939 HD11 LEU A 190 -30.369 6.648 1.424 1.00 0.00 H +ATOM 2940 HD12 LEU A 190 -31.600 7.553 2.342 1.00 0.00 H +ATOM 2941 HD13 LEU A 190 -30.176 8.450 1.821 1.00 0.00 H +ATOM 2942 HD21 LEU A 190 -33.190 8.844 1.500 1.00 0.00 H +ATOM 2943 HD22 LEU A 190 -31.859 9.943 1.194 1.00 0.00 H +ATOM 2944 HD23 LEU A 190 -32.975 9.593 -0.082 1.00 0.00 H +ATOM 2945 N ASP A 191 -30.333 10.345 -3.426 1.00 0.00 N +ATOM 2946 CA ASP A 191 -29.359 11.226 -4.159 1.00 0.00 C +ATOM 2947 C ASP A 191 -28.800 12.295 -3.222 1.00 0.00 C +ATOM 2948 O ASP A 191 -29.348 12.452 -2.123 1.00 0.00 O +ATOM 2949 CB ASP A 191 -29.979 11.783 -5.440 1.00 0.00 C +ATOM 2950 CG ASP A 191 -31.144 12.795 -5.208 1.00 0.00 C +ATOM 2951 OD1 ASP A 191 -31.667 13.077 -4.044 1.00 0.00 O +ATOM 2952 OD2 ASP A 191 -31.827 13.156 -6.190 1.00 0.00 O +ATOM 2953 H ASP A 191 -31.230 10.710 -3.128 1.00 0.00 H +ATOM 2954 HA ASP A 191 -28.478 10.614 -4.354 1.00 0.00 H +ATOM 2955 HB2 ASP A 191 -29.227 12.302 -6.034 1.00 0.00 H +ATOM 2956 HB3 ASP A 191 -30.345 10.940 -6.025 1.00 0.00 H +ATOM 2957 N ARG A 192 -27.792 12.979 -3.716 1.00 0.00 N +ATOM 2958 CA ARG A 192 -27.146 14.028 -2.912 1.00 0.00 C +ATOM 2959 C ARG A 192 -28.132 14.961 -2.291 1.00 0.00 C +ATOM 2960 O ARG A 192 -28.100 15.175 -1.066 1.00 0.00 O +ATOM 2961 CB ARG A 192 -26.125 14.762 -3.720 1.00 0.00 C +ATOM 2962 CG ARG A 192 -25.327 15.686 -2.881 1.00 0.00 C +ATOM 2963 CD ARG A 192 -24.269 16.452 -3.702 1.00 0.00 C +ATOM 2964 NE ARG A 192 -23.503 17.440 -2.887 1.00 0.00 N +ATOM 2965 CZ ARG A 192 -22.240 17.883 -3.061 1.00 0.00 C +ATOM 2966 NH1 ARG A 192 -21.594 17.626 -4.164 1.00 0.00 N +ATOM 2967 NH2 ARG A 192 -21.572 18.478 -2.109 1.00 0.00 N +ATOM 2968 H ARG A 192 -27.247 12.730 -4.533 1.00 0.00 H +ATOM 2969 HA ARG A 192 -26.588 13.610 -2.074 1.00 0.00 H +ATOM 2970 HB2 ARG A 192 -25.427 14.057 -4.171 1.00 0.00 H +ATOM 2971 HB3 ARG A 192 -26.554 15.381 -4.508 1.00 0.00 H +ATOM 2972 HG2 ARG A 192 -25.862 16.496 -2.386 1.00 0.00 H +ATOM 2973 HG3 ARG A 192 -24.747 15.104 -2.165 1.00 0.00 H +ATOM 2974 HD2 ARG A 192 -23.687 15.629 -4.116 1.00 0.00 H +ATOM 2975 HD3 ARG A 192 -24.685 17.007 -4.543 1.00 0.00 H +ATOM 2976 HE ARG A 192 -23.992 17.735 -2.054 1.00 0.00 H +ATOM 2977 HH11 ARG A 192 -22.095 17.041 -4.818 1.00 0.00 H +ATOM 2978 HH12 ARG A 192 -20.780 18.178 -4.391 1.00 0.00 H +ATOM 2979 HH21 ARG A 192 -22.103 18.717 -1.283 1.00 0.00 H +ATOM 2980 HH22 ARG A 192 -20.565 18.554 -2.129 1.00 0.00 H +ATOM 2981 N LYS A 193 -29.016 15.456 -3.087 1.00 0.00 N +ATOM 2982 CA LYS A 193 -30.068 16.399 -2.782 1.00 0.00 C +ATOM 2983 C LYS A 193 -30.954 15.860 -1.649 1.00 0.00 C +ATOM 2984 O LYS A 193 -31.340 16.565 -0.789 1.00 0.00 O +ATOM 2985 CB LYS A 193 -30.890 16.737 -4.061 1.00 0.00 C +ATOM 2986 CG LYS A 193 -31.618 18.010 -3.759 1.00 0.00 C +ATOM 2987 CD LYS A 193 -32.730 18.297 -4.796 1.00 0.00 C +ATOM 2988 CE LYS A 193 -34.043 17.474 -4.608 1.00 0.00 C +ATOM 2989 NZ LYS A 193 -35.026 17.880 -5.575 1.00 0.00 N +ATOM 2990 H LYS A 193 -28.905 15.246 -4.072 1.00 0.00 H +ATOM 2991 HA LYS A 193 -29.695 17.288 -2.273 1.00 0.00 H +ATOM 2992 HB2 LYS A 193 -30.275 16.942 -4.937 1.00 0.00 H +ATOM 2993 HB3 LYS A 193 -31.545 15.895 -4.284 1.00 0.00 H +ATOM 2994 HG2 LYS A 193 -32.049 18.073 -2.760 1.00 0.00 H +ATOM 2995 HG3 LYS A 193 -30.920 18.844 -3.842 1.00 0.00 H +ATOM 2996 HD2 LYS A 193 -33.060 19.318 -4.603 1.00 0.00 H +ATOM 2997 HD3 LYS A 193 -32.287 18.209 -5.788 1.00 0.00 H +ATOM 2998 HE2 LYS A 193 -33.575 16.518 -4.844 1.00 0.00 H +ATOM 2999 HE3 LYS A 193 -34.463 17.720 -3.633 1.00 0.00 H +ATOM 3000 HZ1 LYS A 193 -34.793 17.697 -6.540 1.00 0.00 H +ATOM 3001 HZ2 LYS A 193 -35.203 18.873 -5.525 1.00 0.00 H +ATOM 3002 HZ3 LYS A 193 -35.908 17.425 -5.387 1.00 0.00 H +ATOM 3003 N THR A 194 -31.265 14.579 -1.628 1.00 0.00 N +ATOM 3004 CA THR A 194 -32.232 13.919 -0.688 1.00 0.00 C +ATOM 3005 C THR A 194 -31.513 13.457 0.644 1.00 0.00 C +ATOM 3006 O THR A 194 -32.027 13.752 1.697 1.00 0.00 O +ATOM 3007 CB THR A 194 -33.121 12.787 -1.275 1.00 0.00 C +ATOM 3008 CG2 THR A 194 -34.137 12.258 -0.313 1.00 0.00 C +ATOM 3009 OG1 THR A 194 -33.699 13.431 -2.346 1.00 0.00 O +ATOM 3010 H THR A 194 -30.794 14.046 -2.350 1.00 0.00 H +ATOM 3011 HA THR A 194 -32.850 14.733 -0.309 1.00 0.00 H +ATOM 3012 HB THR A 194 -32.443 12.044 -1.696 1.00 0.00 H +ATOM 3013 HG1 THR A 194 -32.981 13.514 -2.978 1.00 0.00 H +ATOM 3014 HG21 THR A 194 -34.824 13.038 0.016 1.00 0.00 H +ATOM 3015 HG22 THR A 194 -33.726 11.694 0.524 1.00 0.00 H +ATOM 3016 HG23 THR A 194 -34.716 11.505 -0.848 1.00 0.00 H +ATOM 3017 N MET A 195 -30.379 12.851 0.529 1.00 0.00 N +ATOM 3018 CA MET A 195 -29.601 12.232 1.588 1.00 0.00 C +ATOM 3019 C MET A 195 -28.870 13.275 2.485 1.00 0.00 C +ATOM 3020 O MET A 195 -28.608 12.957 3.600 1.00 0.00 O +ATOM 3021 CB MET A 195 -28.603 11.214 1.016 1.00 0.00 C +ATOM 3022 CG MET A 195 -27.229 11.653 0.645 1.00 0.00 C +ATOM 3023 SD MET A 195 -26.052 10.401 0.059 1.00 0.00 S +ATOM 3024 CE MET A 195 -26.739 9.820 -1.594 1.00 0.00 C +ATOM 3025 H MET A 195 -30.011 12.742 -0.409 1.00 0.00 H +ATOM 3026 HA MET A 195 -30.282 11.733 2.278 1.00 0.00 H +ATOM 3027 HB2 MET A 195 -28.476 10.400 1.730 1.00 0.00 H +ATOM 3028 HB3 MET A 195 -29.002 10.729 0.125 1.00 0.00 H +ATOM 3029 HG2 MET A 195 -27.324 12.432 -0.112 1.00 0.00 H +ATOM 3030 HG3 MET A 195 -26.836 12.177 1.516 1.00 0.00 H +ATOM 3031 HE1 MET A 195 -26.233 8.912 -1.946 1.00 0.00 H +ATOM 3032 HE2 MET A 195 -27.824 9.661 -1.558 1.00 0.00 H +ATOM 3033 HE3 MET A 195 -26.507 10.650 -2.273 1.00 0.00 H +ATOM 3034 N GLY A 196 -28.823 14.581 2.192 1.00 0.00 N +ATOM 3035 CA GLY A 196 -28.246 15.587 3.085 1.00 0.00 C +ATOM 3036 C GLY A 196 -26.748 15.634 3.064 1.00 0.00 C +ATOM 3037 O GLY A 196 -26.041 14.609 3.087 1.00 0.00 O +ATOM 3038 H GLY A 196 -29.144 14.902 1.287 1.00 0.00 H +ATOM 3039 HA2 GLY A 196 -28.655 16.493 2.637 1.00 0.00 H +ATOM 3040 HA3 GLY A 196 -28.577 15.508 4.120 1.00 0.00 H +ATOM 3041 N GLU A 197 -26.238 16.911 3.065 1.00 0.00 N +ATOM 3042 CA GLU A 197 -24.829 17.326 3.009 1.00 0.00 C +ATOM 3043 C GLU A 197 -24.064 16.927 4.348 1.00 0.00 C +ATOM 3044 O GLU A 197 -22.889 17.124 4.453 1.00 0.00 O +ATOM 3045 CB GLU A 197 -24.658 18.820 2.783 1.00 0.00 C +ATOM 3046 CG GLU A 197 -25.081 19.409 1.418 1.00 0.00 C +ATOM 3047 CD GLU A 197 -24.369 18.662 0.252 1.00 0.00 C +ATOM 3048 OE1 GLU A 197 -25.068 18.097 -0.635 1.00 0.00 O +ATOM 3049 OE2 GLU A 197 -23.120 18.593 0.220 1.00 0.00 O +ATOM 3050 H GLU A 197 -26.863 17.709 3.039 1.00 0.00 H +ATOM 3051 HA GLU A 197 -24.247 16.885 2.200 1.00 0.00 H +ATOM 3052 HB2 GLU A 197 -25.190 19.294 3.607 1.00 0.00 H +ATOM 3053 HB3 GLU A 197 -23.642 19.087 3.073 1.00 0.00 H +ATOM 3054 HG2 GLU A 197 -26.151 19.316 1.233 1.00 0.00 H +ATOM 3055 HG3 GLU A 197 -24.825 20.462 1.297 1.00 0.00 H +ATOM 3056 N ASP A 198 -24.712 16.441 5.387 1.00 0.00 N +ATOM 3057 CA ASP A 198 -24.028 15.783 6.609 1.00 0.00 C +ATOM 3058 C ASP A 198 -23.650 14.340 6.344 1.00 0.00 C +ATOM 3059 O ASP A 198 -22.453 14.034 6.445 1.00 0.00 O +ATOM 3060 CB ASP A 198 -24.886 15.976 7.882 1.00 0.00 C +ATOM 3061 CG ASP A 198 -25.375 17.427 7.955 1.00 0.00 C +ATOM 3062 OD1 ASP A 198 -24.494 18.285 7.744 1.00 0.00 O +ATOM 3063 OD2 ASP A 198 -26.561 17.860 8.297 1.00 0.00 O +ATOM 3064 H ASP A 198 -25.712 16.285 5.345 1.00 0.00 H +ATOM 3065 HA ASP A 198 -23.103 16.328 6.797 1.00 0.00 H +ATOM 3066 HB2 ASP A 198 -25.691 15.244 7.946 1.00 0.00 H +ATOM 3067 HB3 ASP A 198 -24.249 15.741 8.735 1.00 0.00 H +ATOM 3068 N LEU A 199 -24.533 13.515 5.935 1.00 0.00 N +ATOM 3069 CA LEU A 199 -24.372 12.138 5.458 1.00 0.00 C +ATOM 3070 C LEU A 199 -23.497 12.068 4.218 1.00 0.00 C +ATOM 3071 O LEU A 199 -22.740 11.164 4.034 1.00 0.00 O +ATOM 3072 CB LEU A 199 -25.701 11.490 5.108 1.00 0.00 C +ATOM 3073 CG LEU A 199 -25.635 10.044 4.597 1.00 0.00 C +ATOM 3074 CD1 LEU A 199 -24.828 9.047 5.531 1.00 0.00 C +ATOM 3075 CD2 LEU A 199 -27.006 9.447 4.621 1.00 0.00 C +ATOM 3076 H LEU A 199 -25.410 13.931 5.643 1.00 0.00 H +ATOM 3077 HA LEU A 199 -23.969 11.500 6.245 1.00 0.00 H +ATOM 3078 HB2 LEU A 199 -26.237 11.421 6.054 1.00 0.00 H +ATOM 3079 HB3 LEU A 199 -26.247 12.158 4.442 1.00 0.00 H +ATOM 3080 HG LEU A 199 -25.283 10.058 3.566 1.00 0.00 H +ATOM 3081 HD11 LEU A 199 -25.202 8.975 6.552 1.00 0.00 H +ATOM 3082 HD12 LEU A 199 -23.765 9.290 5.551 1.00 0.00 H +ATOM 3083 HD13 LEU A 199 -24.931 8.031 5.151 1.00 0.00 H +ATOM 3084 HD21 LEU A 199 -27.719 9.902 3.933 1.00 0.00 H +ATOM 3085 HD22 LEU A 199 -26.987 8.403 4.308 1.00 0.00 H +ATOM 3086 HD23 LEU A 199 -27.321 9.440 5.664 1.00 0.00 H +ATOM 3087 N PHE A 200 -23.594 13.016 3.289 1.00 0.00 N +ATOM 3088 CA PHE A 200 -22.779 13.011 2.043 1.00 0.00 C +ATOM 3089 C PHE A 200 -21.298 13.336 2.175 1.00 0.00 C +ATOM 3090 O PHE A 200 -20.447 12.899 1.378 1.00 0.00 O +ATOM 3091 CB PHE A 200 -23.527 13.927 1.094 1.00 0.00 C +ATOM 3092 CG PHE A 200 -22.832 13.858 -0.213 1.00 0.00 C +ATOM 3093 CD1 PHE A 200 -22.919 12.715 -1.003 1.00 0.00 C +ATOM 3094 CD2 PHE A 200 -22.073 14.885 -0.736 1.00 0.00 C +ATOM 3095 CE1 PHE A 200 -22.319 12.549 -2.248 1.00 0.00 C +ATOM 3096 CE2 PHE A 200 -21.344 14.723 -1.873 1.00 0.00 C +ATOM 3097 CZ PHE A 200 -21.595 13.633 -2.718 1.00 0.00 C +ATOM 3098 H PHE A 200 -24.452 13.550 3.348 1.00 0.00 H +ATOM 3099 HA PHE A 200 -22.742 12.029 1.571 1.00 0.00 H +ATOM 3100 HB2 PHE A 200 -24.523 13.490 1.022 1.00 0.00 H +ATOM 3101 HB3 PHE A 200 -23.599 14.975 1.384 1.00 0.00 H +ATOM 3102 HD1 PHE A 200 -23.430 11.877 -0.552 1.00 0.00 H +ATOM 3103 HD2 PHE A 200 -21.931 15.823 -0.219 1.00 0.00 H +ATOM 3104 HE1 PHE A 200 -22.466 11.699 -2.897 1.00 0.00 H +ATOM 3105 HE2 PHE A 200 -20.772 15.521 -2.322 1.00 0.00 H +ATOM 3106 HZ PHE A 200 -21.188 13.658 -3.718 1.00 0.00 H +ATOM 3107 N TRP A 201 -20.997 14.062 3.238 1.00 0.00 N +ATOM 3108 CA TRP A 201 -19.677 14.388 3.652 1.00 0.00 C +ATOM 3109 C TRP A 201 -19.267 13.064 4.334 1.00 0.00 C +ATOM 3110 O TRP A 201 -18.205 12.579 3.919 1.00 0.00 O +ATOM 3111 CB TRP A 201 -19.723 15.603 4.662 1.00 0.00 C +ATOM 3112 CG TRP A 201 -18.631 15.818 5.638 1.00 0.00 C +ATOM 3113 CD1 TRP A 201 -17.554 16.536 5.405 1.00 0.00 C +ATOM 3114 CD2 TRP A 201 -18.570 15.364 7.061 1.00 0.00 C +ATOM 3115 CE2 TRP A 201 -17.338 15.947 7.630 1.00 0.00 C +ATOM 3116 CE3 TRP A 201 -19.336 14.581 7.937 1.00 0.00 C +ATOM 3117 NE1 TRP A 201 -16.840 16.701 6.583 1.00 0.00 N +ATOM 3118 CZ2 TRP A 201 -16.904 15.569 8.936 1.00 0.00 C +ATOM 3119 CZ3 TRP A 201 -18.904 14.176 9.211 1.00 0.00 C +ATOM 3120 CH2 TRP A 201 -17.693 14.742 9.750 1.00 0.00 C +ATOM 3121 H TRP A 201 -21.678 14.308 3.945 1.00 0.00 H +ATOM 3122 HA TRP A 201 -18.996 14.751 2.881 1.00 0.00 H +ATOM 3123 HB2 TRP A 201 -20.004 16.539 4.179 1.00 0.00 H +ATOM 3124 HB3 TRP A 201 -20.649 15.471 5.222 1.00 0.00 H +ATOM 3125 HD1 TRP A 201 -17.392 17.055 4.472 1.00 0.00 H +ATOM 3126 HE1 TRP A 201 -15.969 17.206 6.667 1.00 0.00 H +ATOM 3127 HE3 TRP A 201 -20.301 14.191 7.648 1.00 0.00 H +ATOM 3128 HZ2 TRP A 201 -15.994 16.001 9.326 1.00 0.00 H +ATOM 3129 HZ3 TRP A 201 -19.412 13.344 9.678 1.00 0.00 H +ATOM 3130 HH2 TRP A 201 -17.306 14.485 10.725 1.00 0.00 H +ATOM 3131 N ALA A 202 -20.009 12.445 5.234 1.00 0.00 N +ATOM 3132 CA ALA A 202 -19.569 11.273 5.900 1.00 0.00 C +ATOM 3133 C ALA A 202 -19.210 10.166 4.977 1.00 0.00 C +ATOM 3134 O ALA A 202 -18.170 9.488 5.187 1.00 0.00 O +ATOM 3135 CB ALA A 202 -20.726 10.864 6.875 1.00 0.00 C +ATOM 3136 H ALA A 202 -20.907 12.787 5.555 1.00 0.00 H +ATOM 3137 HA ALA A 202 -18.690 11.532 6.491 1.00 0.00 H +ATOM 3138 HB1 ALA A 202 -21.035 9.851 6.617 1.00 0.00 H +ATOM 3139 HB2 ALA A 202 -21.525 11.599 6.783 1.00 0.00 H +ATOM 3140 HB3 ALA A 202 -20.443 10.711 7.916 1.00 0.00 H +ATOM 3141 N ILE A 203 -20.072 9.811 3.984 1.00 0.00 N +ATOM 3142 CA ILE A 203 -19.828 8.627 3.167 1.00 0.00 C +ATOM 3143 C ILE A 203 -18.573 8.800 2.321 1.00 0.00 C +ATOM 3144 O ILE A 203 -17.926 7.791 2.213 1.00 0.00 O +ATOM 3145 CB ILE A 203 -21.085 8.255 2.366 1.00 0.00 C +ATOM 3146 CG1 ILE A 203 -21.561 9.334 1.423 1.00 0.00 C +ATOM 3147 CG2 ILE A 203 -22.203 7.833 3.257 1.00 0.00 C +ATOM 3148 CD1 ILE A 203 -22.369 8.688 0.344 1.00 0.00 C +ATOM 3149 H ILE A 203 -20.899 10.383 3.863 1.00 0.00 H +ATOM 3150 HA ILE A 203 -19.576 7.806 3.837 1.00 0.00 H +ATOM 3151 HB ILE A 203 -20.894 7.437 1.671 1.00 0.00 H +ATOM 3152 HG12 ILE A 203 -22.167 10.064 1.959 1.00 0.00 H +ATOM 3153 HG13 ILE A 203 -20.745 9.729 0.818 1.00 0.00 H +ATOM 3154 HG21 ILE A 203 -22.803 8.685 3.576 1.00 0.00 H +ATOM 3155 HG22 ILE A 203 -21.762 7.320 4.112 1.00 0.00 H +ATOM 3156 HG23 ILE A 203 -22.944 7.275 2.685 1.00 0.00 H +ATOM 3157 HD11 ILE A 203 -23.233 8.154 0.740 1.00 0.00 H +ATOM 3158 HD12 ILE A 203 -21.741 8.108 -0.333 1.00 0.00 H +ATOM 3159 HD13 ILE A 203 -22.808 9.492 -0.247 1.00 0.00 H +ATOM 3160 N ARG A 204 -18.246 9.964 1.721 1.00 0.00 N +ATOM 3161 CA ARG A 204 -17.107 10.028 0.824 1.00 0.00 C +ATOM 3162 C ARG A 204 -15.734 9.802 1.485 1.00 0.00 C +ATOM 3163 O ARG A 204 -14.740 9.526 0.854 1.00 0.00 O +ATOM 3164 CB ARG A 204 -17.114 11.399 0.092 1.00 0.00 C +ATOM 3165 CG ARG A 204 -18.209 11.432 -0.989 1.00 0.00 C +ATOM 3166 CD ARG A 204 -18.287 12.832 -1.637 1.00 0.00 C +ATOM 3167 NE ARG A 204 -18.540 13.982 -0.686 1.00 0.00 N +ATOM 3168 CZ ARG A 204 -17.996 15.135 -0.765 1.00 0.00 C +ATOM 3169 NH1 ARG A 204 -16.961 15.427 -1.527 1.00 0.00 N +ATOM 3170 NH2 ARG A 204 -18.386 16.127 0.035 1.00 0.00 N +ATOM 3171 H ARG A 204 -18.707 10.853 1.875 1.00 0.00 H +ATOM 3172 HA ARG A 204 -17.150 9.298 0.015 1.00 0.00 H +ATOM 3173 HB2 ARG A 204 -17.356 12.122 0.871 1.00 0.00 H +ATOM 3174 HB3 ARG A 204 -16.110 11.659 -0.245 1.00 0.00 H +ATOM 3175 HG2 ARG A 204 -18.003 10.787 -1.843 1.00 0.00 H +ATOM 3176 HG3 ARG A 204 -19.178 11.325 -0.501 1.00 0.00 H +ATOM 3177 HD2 ARG A 204 -17.345 13.057 -2.137 1.00 0.00 H +ATOM 3178 HD3 ARG A 204 -18.950 12.765 -2.500 1.00 0.00 H +ATOM 3179 HE ARG A 204 -19.260 13.855 0.011 1.00 0.00 H +ATOM 3180 HH11 ARG A 204 -16.533 14.713 -2.099 1.00 0.00 H +ATOM 3181 HH12 ARG A 204 -16.746 16.413 -1.489 1.00 0.00 H +ATOM 3182 HH21 ARG A 204 -19.207 16.009 0.612 1.00 0.00 H +ATOM 3183 HH22 ARG A 204 -17.760 16.889 0.254 1.00 0.00 H +ATOM 3184 N GLY A 205 -15.584 9.960 2.850 1.00 0.00 N +ATOM 3185 CA GLY A 205 -14.328 9.890 3.610 1.00 0.00 C +ATOM 3186 C GLY A 205 -14.245 9.150 4.981 1.00 0.00 C +ATOM 3187 O GLY A 205 -13.136 8.977 5.516 1.00 0.00 O +ATOM 3188 H GLY A 205 -16.496 10.087 3.274 1.00 0.00 H +ATOM 3189 HA2 GLY A 205 -13.522 9.384 3.080 1.00 0.00 H +ATOM 3190 HA3 GLY A 205 -14.013 10.918 3.785 1.00 0.00 H +ATOM 3191 N GLY A 206 -15.395 8.667 5.473 1.00 0.00 N +ATOM 3192 CA GLY A 206 -15.477 7.793 6.708 1.00 0.00 C +ATOM 3193 C GLY A 206 -15.517 6.294 6.284 1.00 0.00 C +ATOM 3194 O GLY A 206 -15.257 5.441 7.112 1.00 0.00 O +ATOM 3195 H GLY A 206 -16.254 8.930 5.004 1.00 0.00 H +ATOM 3196 HA2 GLY A 206 -14.598 8.069 7.291 1.00 0.00 H +ATOM 3197 HA3 GLY A 206 -16.371 7.981 7.301 1.00 0.00 H +ATOM 3198 N GLY A 207 -15.642 5.903 4.980 1.00 0.00 N +ATOM 3199 CA GLY A 207 -15.682 4.582 4.443 1.00 0.00 C +ATOM 3200 C GLY A 207 -17.185 4.297 4.268 1.00 0.00 C +ATOM 3201 O GLY A 207 -17.786 3.808 5.153 1.00 0.00 O +ATOM 3202 H GLY A 207 -15.698 6.659 4.308 1.00 0.00 H +ATOM 3203 HA2 GLY A 207 -15.069 4.641 3.544 1.00 0.00 H +ATOM 3204 HA3 GLY A 207 -15.249 3.875 5.150 1.00 0.00 H +ATOM 3205 N ALA A 208 -17.686 4.601 2.984 1.00 0.00 N +ATOM 3206 CA ALA A 208 -19.124 4.529 2.636 1.00 0.00 C +ATOM 3207 C ALA A 208 -19.937 3.314 3.121 1.00 0.00 C +ATOM 3208 O ALA A 208 -21.059 3.346 3.501 1.00 0.00 O +ATOM 3209 CB ALA A 208 -19.314 4.481 1.077 1.00 0.00 C +ATOM 3210 H ALA A 208 -17.078 4.956 2.255 1.00 0.00 H +ATOM 3211 HA ALA A 208 -19.695 5.339 3.088 1.00 0.00 H +ATOM 3212 HB1 ALA A 208 -20.345 4.554 0.729 1.00 0.00 H +ATOM 3213 HB2 ALA A 208 -18.860 3.610 0.604 1.00 0.00 H +ATOM 3214 HB3 ALA A 208 -18.885 5.353 0.582 1.00 0.00 H +ATOM 3215 N GLY A 209 -19.281 2.151 3.238 1.00 0.00 N +ATOM 3216 CA GLY A 209 -19.865 0.845 3.833 1.00 0.00 C +ATOM 3217 C GLY A 209 -20.051 0.884 5.299 1.00 0.00 C +ATOM 3218 O GLY A 209 -20.555 -0.049 5.859 1.00 0.00 O +ATOM 3219 H GLY A 209 -18.332 2.041 2.901 1.00 0.00 H +ATOM 3220 HA2 GLY A 209 -20.761 0.536 3.294 1.00 0.00 H +ATOM 3221 HA3 GLY A 209 -19.121 0.077 3.626 1.00 0.00 H +ATOM 3222 N SER A 210 -19.568 1.910 6.014 1.00 0.00 N +ATOM 3223 CA SER A 210 -19.953 2.163 7.381 1.00 0.00 C +ATOM 3224 C SER A 210 -21.319 2.831 7.565 1.00 0.00 C +ATOM 3225 O SER A 210 -21.750 3.082 8.675 1.00 0.00 O +ATOM 3226 CB SER A 210 -18.792 2.866 8.132 1.00 0.00 C +ATOM 3227 OG SER A 210 -19.235 3.320 9.398 1.00 0.00 O +ATOM 3228 H SER A 210 -19.101 2.597 5.435 1.00 0.00 H +ATOM 3229 HA SER A 210 -20.037 1.152 7.778 1.00 0.00 H +ATOM 3230 HB2 SER A 210 -18.047 2.125 8.422 1.00 0.00 H +ATOM 3231 HB3 SER A 210 -18.402 3.702 7.552 1.00 0.00 H +ATOM 3232 HG SER A 210 -20.080 3.773 9.344 1.00 0.00 H +ATOM 3233 N PHE A 211 -21.930 3.302 6.513 1.00 0.00 N +ATOM 3234 CA PHE A 211 -23.125 4.227 6.418 1.00 0.00 C +ATOM 3235 C PHE A 211 -24.193 3.701 5.460 1.00 0.00 C +ATOM 3236 O PHE A 211 -25.188 4.432 5.288 1.00 0.00 O +ATOM 3237 CB PHE A 211 -22.618 5.688 6.153 1.00 0.00 C +ATOM 3238 CG PHE A 211 -21.495 6.288 6.980 1.00 0.00 C +ATOM 3239 CD1 PHE A 211 -20.192 6.413 6.516 1.00 0.00 C +ATOM 3240 CD2 PHE A 211 -21.799 6.672 8.365 1.00 0.00 C +ATOM 3241 CE1 PHE A 211 -19.168 6.913 7.243 1.00 0.00 C +ATOM 3242 CE2 PHE A 211 -20.716 7.131 9.159 1.00 0.00 C +ATOM 3243 CZ PHE A 211 -19.456 7.401 8.555 1.00 0.00 C +ATOM 3244 H PHE A 211 -21.524 3.133 5.601 1.00 0.00 H +ATOM 3245 HA PHE A 211 -23.643 4.281 7.375 1.00 0.00 H +ATOM 3246 HB2 PHE A 211 -22.386 5.784 5.092 1.00 0.00 H +ATOM 3247 HB3 PHE A 211 -23.444 6.368 6.358 1.00 0.00 H +ATOM 3248 HD1 PHE A 211 -19.907 6.123 5.516 1.00 0.00 H +ATOM 3249 HD2 PHE A 211 -22.740 6.508 8.869 1.00 0.00 H +ATOM 3250 HE1 PHE A 211 -18.204 6.963 6.759 1.00 0.00 H +ATOM 3251 HE2 PHE A 211 -20.895 7.344 10.203 1.00 0.00 H +ATOM 3252 HZ PHE A 211 -18.655 7.674 9.226 1.00 0.00 H +ATOM 3253 N GLY A 212 -23.969 2.615 4.762 1.00 0.00 N +ATOM 3254 CA GLY A 212 -24.944 1.999 3.777 1.00 0.00 C +ATOM 3255 C GLY A 212 -24.223 1.225 2.618 1.00 0.00 C +ATOM 3256 O GLY A 212 -23.145 0.722 2.708 1.00 0.00 O +ATOM 3257 H GLY A 212 -23.099 2.103 4.846 1.00 0.00 H +ATOM 3258 HA2 GLY A 212 -25.484 1.225 4.322 1.00 0.00 H +ATOM 3259 HA3 GLY A 212 -25.604 2.771 3.381 1.00 0.00 H +ATOM 3260 N ILE A 213 -24.769 1.274 1.397 1.00 0.00 N +ATOM 3261 CA ILE A 213 -24.228 0.763 0.083 1.00 0.00 C +ATOM 3262 C ILE A 213 -24.537 1.708 -1.056 1.00 0.00 C +ATOM 3263 O ILE A 213 -25.635 2.176 -1.271 1.00 0.00 O +ATOM 3264 CB ILE A 213 -24.600 -0.791 -0.071 1.00 0.00 C +ATOM 3265 CG1 ILE A 213 -24.359 -1.234 -1.559 1.00 0.00 C +ATOM 3266 CG2 ILE A 213 -25.951 -1.079 0.453 1.00 0.00 C +ATOM 3267 CD1 ILE A 213 -24.311 -2.763 -1.733 1.00 0.00 C +ATOM 3268 H ILE A 213 -25.607 1.830 1.277 1.00 0.00 H +ATOM 3269 HA ILE A 213 -23.139 0.777 0.127 1.00 0.00 H +ATOM 3270 HB ILE A 213 -23.870 -1.276 0.577 1.00 0.00 H +ATOM 3271 HG12 ILE A 213 -25.208 -0.796 -2.083 1.00 0.00 H +ATOM 3272 HG13 ILE A 213 -23.450 -0.819 -1.996 1.00 0.00 H +ATOM 3273 HG21 ILE A 213 -26.275 -2.050 0.080 1.00 0.00 H +ATOM 3274 HG22 ILE A 213 -26.668 -0.367 0.045 1.00 0.00 H +ATOM 3275 HG23 ILE A 213 -26.027 -0.967 1.535 1.00 0.00 H +ATOM 3276 HD11 ILE A 213 -25.274 -3.175 -1.432 1.00 0.00 H +ATOM 3277 HD12 ILE A 213 -23.458 -3.135 -1.166 1.00 0.00 H +ATOM 3278 HD13 ILE A 213 -24.059 -2.986 -2.770 1.00 0.00 H +ATOM 3279 N VAL A 214 -23.500 2.034 -1.847 1.00 0.00 N +ATOM 3280 CA VAL A 214 -23.569 2.909 -3.027 1.00 0.00 C +ATOM 3281 C VAL A 214 -23.383 2.036 -4.281 1.00 0.00 C +ATOM 3282 O VAL A 214 -22.323 1.566 -4.495 1.00 0.00 O +ATOM 3283 CB VAL A 214 -22.495 4.011 -2.862 1.00 0.00 C +ATOM 3284 CG1 VAL A 214 -22.770 4.931 -4.052 1.00 0.00 C +ATOM 3285 CG2 VAL A 214 -22.513 4.800 -1.557 1.00 0.00 C +ATOM 3286 H VAL A 214 -22.614 1.638 -1.555 1.00 0.00 H +ATOM 3287 HA VAL A 214 -24.474 3.516 -2.996 1.00 0.00 H +ATOM 3288 HB VAL A 214 -21.579 3.452 -3.052 1.00 0.00 H +ATOM 3289 HG11 VAL A 214 -23.786 5.322 -4.009 1.00 0.00 H +ATOM 3290 HG12 VAL A 214 -22.180 5.846 -4.099 1.00 0.00 H +ATOM 3291 HG13 VAL A 214 -22.620 4.487 -5.036 1.00 0.00 H +ATOM 3292 HG21 VAL A 214 -21.786 5.604 -1.677 1.00 0.00 H +ATOM 3293 HG22 VAL A 214 -22.133 4.151 -0.767 1.00 0.00 H +ATOM 3294 HG23 VAL A 214 -23.411 5.390 -1.377 1.00 0.00 H +ATOM 3295 N LEU A 215 -24.438 1.971 -5.109 1.00 0.00 N +ATOM 3296 CA LEU A 215 -24.394 1.419 -6.501 1.00 0.00 C +ATOM 3297 C LEU A 215 -23.521 2.235 -7.543 1.00 0.00 C +ATOM 3298 O LEU A 215 -22.782 1.651 -8.280 1.00 0.00 O +ATOM 3299 CB LEU A 215 -25.862 1.382 -7.086 1.00 0.00 C +ATOM 3300 CG LEU A 215 -26.031 0.757 -8.499 1.00 0.00 C +ATOM 3301 CD1 LEU A 215 -26.302 -0.704 -8.354 1.00 0.00 C +ATOM 3302 CD2 LEU A 215 -27.177 1.391 -9.180 1.00 0.00 C +ATOM 3303 H LEU A 215 -25.304 2.386 -4.788 1.00 0.00 H +ATOM 3304 HA LEU A 215 -23.908 0.451 -6.384 1.00 0.00 H +ATOM 3305 HB2 LEU A 215 -26.539 0.905 -6.377 1.00 0.00 H +ATOM 3306 HB3 LEU A 215 -26.149 2.433 -7.098 1.00 0.00 H +ATOM 3307 HG LEU A 215 -25.149 0.887 -9.126 1.00 0.00 H +ATOM 3308 HD11 LEU A 215 -26.616 -1.128 -9.308 1.00 0.00 H +ATOM 3309 HD12 LEU A 215 -27.177 -0.803 -7.713 1.00 0.00 H +ATOM 3310 HD13 LEU A 215 -25.432 -1.275 -8.028 1.00 0.00 H +ATOM 3311 HD21 LEU A 215 -28.113 1.394 -8.622 1.00 0.00 H +ATOM 3312 HD22 LEU A 215 -26.961 2.439 -9.391 1.00 0.00 H +ATOM 3313 HD23 LEU A 215 -27.248 0.852 -10.124 1.00 0.00 H +ATOM 3314 N ALA A 216 -23.505 3.566 -7.544 1.00 0.00 N +ATOM 3315 CA ALA A 216 -22.903 4.347 -8.714 1.00 0.00 C +ATOM 3316 C ALA A 216 -22.657 5.765 -8.277 1.00 0.00 C +ATOM 3317 O ALA A 216 -23.427 6.338 -7.537 1.00 0.00 O +ATOM 3318 CB ALA A 216 -23.868 4.256 -9.949 1.00 0.00 C +ATOM 3319 H ALA A 216 -24.224 4.056 -7.024 1.00 0.00 H +ATOM 3320 HA ALA A 216 -21.933 3.888 -8.902 1.00 0.00 H +ATOM 3321 HB1 ALA A 216 -24.882 4.653 -9.894 1.00 0.00 H +ATOM 3322 HB2 ALA A 216 -23.926 3.175 -10.074 1.00 0.00 H +ATOM 3323 HB3 ALA A 216 -23.469 4.683 -10.870 1.00 0.00 H +ATOM 3324 N TRP A 217 -21.604 6.391 -8.869 1.00 0.00 N +ATOM 3325 CA TRP A 217 -21.008 7.722 -8.469 1.00 0.00 C +ATOM 3326 C TRP A 217 -21.013 8.672 -9.704 1.00 0.00 C +ATOM 3327 O TRP A 217 -20.598 8.165 -10.717 1.00 0.00 O +ATOM 3328 CB TRP A 217 -19.472 7.565 -8.053 1.00 0.00 C +ATOM 3329 CG TRP A 217 -19.284 6.606 -6.973 1.00 0.00 C +ATOM 3330 CD1 TRP A 217 -19.227 5.248 -7.024 1.00 0.00 C +ATOM 3331 CD2 TRP A 217 -19.252 6.907 -5.552 1.00 0.00 C +ATOM 3332 CE2 TRP A 217 -19.019 5.720 -4.811 1.00 0.00 C +ATOM 3333 CE3 TRP A 217 -19.343 8.099 -4.780 1.00 0.00 C +ATOM 3334 NE1 TRP A 217 -19.018 4.741 -5.764 1.00 0.00 N +ATOM 3335 CZ2 TRP A 217 -18.800 5.716 -3.393 1.00 0.00 C +ATOM 3336 CZ3 TRP A 217 -19.299 8.182 -3.347 1.00 0.00 C +ATOM 3337 CH2 TRP A 217 -19.007 6.944 -2.725 1.00 0.00 C +ATOM 3338 H TRP A 217 -21.192 5.807 -9.588 1.00 0.00 H +ATOM 3339 HA TRP A 217 -21.614 8.101 -7.646 1.00 0.00 H +ATOM 3340 HB2 TRP A 217 -18.910 7.298 -8.948 1.00 0.00 H +ATOM 3341 HB3 TRP A 217 -19.293 8.582 -7.706 1.00 0.00 H +ATOM 3342 HD1 TRP A 217 -19.336 4.613 -7.890 1.00 0.00 H +ATOM 3343 HE1 TRP A 217 -18.885 3.766 -5.536 1.00 0.00 H +ATOM 3344 HE3 TRP A 217 -19.718 8.945 -5.337 1.00 0.00 H +ATOM 3345 HZ2 TRP A 217 -18.736 4.771 -2.875 1.00 0.00 H +ATOM 3346 HZ3 TRP A 217 -19.525 9.102 -2.829 1.00 0.00 H +ATOM 3347 HH2 TRP A 217 -18.706 6.992 -1.688 1.00 0.00 H +ATOM 3348 N LYS A 218 -21.345 9.991 -9.531 1.00 0.00 N +ATOM 3349 CA LYS A 218 -21.092 11.123 -10.367 1.00 0.00 C +ATOM 3350 C LYS A 218 -19.801 11.828 -9.903 1.00 0.00 C +ATOM 3351 O LYS A 218 -19.728 12.225 -8.781 1.00 0.00 O +ATOM 3352 CB LYS A 218 -22.397 12.017 -10.314 1.00 0.00 C +ATOM 3353 CG LYS A 218 -22.617 12.806 -11.632 1.00 0.00 C +ATOM 3354 CD LYS A 218 -23.939 13.689 -11.591 1.00 0.00 C +ATOM 3355 CE LYS A 218 -24.437 13.770 -13.012 1.00 0.00 C +ATOM 3356 NZ LYS A 218 -25.598 14.638 -13.113 1.00 0.00 N +ATOM 3357 H LYS A 218 -21.548 10.238 -8.570 1.00 0.00 H +ATOM 3358 HA LYS A 218 -20.897 10.797 -11.389 1.00 0.00 H +ATOM 3359 HB2 LYS A 218 -23.282 11.394 -10.184 1.00 0.00 H +ATOM 3360 HB3 LYS A 218 -22.476 12.738 -9.502 1.00 0.00 H +ATOM 3361 HG2 LYS A 218 -21.765 13.459 -11.821 1.00 0.00 H +ATOM 3362 HG3 LYS A 218 -22.757 12.105 -12.456 1.00 0.00 H +ATOM 3363 HD2 LYS A 218 -24.663 13.217 -10.927 1.00 0.00 H +ATOM 3364 HD3 LYS A 218 -23.708 14.697 -11.247 1.00 0.00 H +ATOM 3365 HE2 LYS A 218 -23.701 14.192 -13.696 1.00 0.00 H +ATOM 3366 HE3 LYS A 218 -24.789 12.770 -13.264 1.00 0.00 H +ATOM 3367 HZ1 LYS A 218 -26.354 14.153 -12.652 1.00 0.00 H +ATOM 3368 HZ2 LYS A 218 -25.812 14.864 -14.074 1.00 0.00 H +ATOM 3369 HZ3 LYS A 218 -25.471 15.539 -12.674 1.00 0.00 H +ATOM 3370 N ILE A 219 -18.794 11.944 -10.760 1.00 0.00 N +ATOM 3371 CA ILE A 219 -17.443 12.498 -10.500 1.00 0.00 C +ATOM 3372 C ILE A 219 -17.002 13.666 -11.478 1.00 0.00 C +ATOM 3373 O ILE A 219 -17.389 13.597 -12.647 1.00 0.00 O +ATOM 3374 CB ILE A 219 -16.462 11.329 -10.474 1.00 0.00 C +ATOM 3375 CG1 ILE A 219 -16.174 10.448 -11.701 1.00 0.00 C +ATOM 3376 CG2 ILE A 219 -16.858 10.410 -9.344 1.00 0.00 C +ATOM 3377 CD1 ILE A 219 -15.066 10.975 -12.653 1.00 0.00 C +ATOM 3378 H ILE A 219 -18.805 11.382 -11.603 1.00 0.00 H +ATOM 3379 HA ILE A 219 -17.377 12.925 -9.499 1.00 0.00 H +ATOM 3380 HB ILE A 219 -15.489 11.747 -10.216 1.00 0.00 H +ATOM 3381 HG12 ILE A 219 -15.776 9.494 -11.357 1.00 0.00 H +ATOM 3382 HG13 ILE A 219 -17.091 10.252 -12.255 1.00 0.00 H +ATOM 3383 HG21 ILE A 219 -16.086 9.659 -9.180 1.00 0.00 H +ATOM 3384 HG22 ILE A 219 -17.888 10.055 -9.382 1.00 0.00 H +ATOM 3385 HG23 ILE A 219 -16.850 10.992 -8.422 1.00 0.00 H +ATOM 3386 HD11 ILE A 219 -15.373 11.987 -12.917 1.00 0.00 H +ATOM 3387 HD12 ILE A 219 -14.881 10.405 -13.563 1.00 0.00 H +ATOM 3388 HD13 ILE A 219 -14.137 10.992 -12.082 1.00 0.00 H +ATOM 3389 N ARG A 220 -16.315 14.652 -10.913 1.00 0.00 N +ATOM 3390 CA ARG A 220 -15.786 15.779 -11.630 1.00 0.00 C +ATOM 3391 C ARG A 220 -14.414 15.514 -12.298 1.00 0.00 C +ATOM 3392 O ARG A 220 -13.413 15.204 -11.655 1.00 0.00 O +ATOM 3393 CB ARG A 220 -15.588 16.972 -10.626 1.00 0.00 C +ATOM 3394 CG ARG A 220 -14.990 18.273 -11.200 1.00 0.00 C +ATOM 3395 CD ARG A 220 -15.053 19.394 -10.191 1.00 0.00 C +ATOM 3396 NE ARG A 220 -14.139 19.386 -9.052 1.00 0.00 N +ATOM 3397 CZ ARG A 220 -14.458 19.785 -7.836 1.00 0.00 C +ATOM 3398 NH1 ARG A 220 -15.593 20.412 -7.433 1.00 0.00 N +ATOM 3399 NH2 ARG A 220 -13.609 19.675 -6.870 1.00 0.00 N +ATOM 3400 H ARG A 220 -16.051 14.610 -9.936 1.00 0.00 H +ATOM 3401 HA ARG A 220 -16.470 16.063 -12.430 1.00 0.00 H +ATOM 3402 HB2 ARG A 220 -16.580 17.232 -10.256 1.00 0.00 H +ATOM 3403 HB3 ARG A 220 -14.980 16.585 -9.808 1.00 0.00 H +ATOM 3404 HG2 ARG A 220 -13.961 18.075 -11.499 1.00 0.00 H +ATOM 3405 HG3 ARG A 220 -15.440 18.556 -12.152 1.00 0.00 H +ATOM 3406 HD2 ARG A 220 -14.923 20.325 -10.742 1.00 0.00 H +ATOM 3407 HD3 ARG A 220 -16.075 19.317 -9.819 1.00 0.00 H +ATOM 3408 HE ARG A 220 -13.228 18.957 -9.132 1.00 0.00 H +ATOM 3409 HH11 ARG A 220 -16.448 20.267 -7.951 1.00 0.00 H +ATOM 3410 HH12 ARG A 220 -15.714 20.560 -6.441 1.00 0.00 H +ATOM 3411 HH21 ARG A 220 -12.728 19.215 -7.051 1.00 0.00 H +ATOM 3412 HH22 ARG A 220 -13.954 19.959 -5.964 1.00 0.00 H +ATOM 3413 N LEU A 221 -14.548 15.658 -13.637 1.00 0.00 N +ATOM 3414 CA LEU A 221 -13.345 15.622 -14.541 1.00 0.00 C +ATOM 3415 C LEU A 221 -12.525 16.920 -14.396 1.00 0.00 C +ATOM 3416 O LEU A 221 -12.994 18.030 -14.347 1.00 0.00 O +ATOM 3417 CB LEU A 221 -13.914 15.546 -15.996 1.00 0.00 C +ATOM 3418 CG LEU A 221 -14.700 14.246 -16.301 1.00 0.00 C +ATOM 3419 CD1 LEU A 221 -15.112 14.318 -17.704 1.00 0.00 C +ATOM 3420 CD2 LEU A 221 -13.912 12.998 -16.113 1.00 0.00 C +ATOM 3421 H LEU A 221 -15.448 15.962 -13.989 1.00 0.00 H +ATOM 3422 HA LEU A 221 -12.699 14.766 -14.343 1.00 0.00 H +ATOM 3423 HB2 LEU A 221 -14.458 16.456 -16.251 1.00 0.00 H +ATOM 3424 HB3 LEU A 221 -13.049 15.439 -16.651 1.00 0.00 H +ATOM 3425 HG LEU A 221 -15.518 14.306 -15.583 1.00 0.00 H +ATOM 3426 HD11 LEU A 221 -15.454 15.321 -17.961 1.00 0.00 H +ATOM 3427 HD12 LEU A 221 -15.783 13.516 -18.010 1.00 0.00 H +ATOM 3428 HD13 LEU A 221 -14.238 14.249 -18.352 1.00 0.00 H +ATOM 3429 HD21 LEU A 221 -13.069 12.929 -16.801 1.00 0.00 H +ATOM 3430 HD22 LEU A 221 -13.649 12.887 -15.061 1.00 0.00 H +ATOM 3431 HD23 LEU A 221 -14.421 12.076 -16.395 1.00 0.00 H +ATOM 3432 N VAL A 222 -11.167 16.866 -14.297 1.00 0.00 N +ATOM 3433 CA VAL A 222 -10.222 17.966 -14.073 1.00 0.00 C +ATOM 3434 C VAL A 222 -9.374 18.394 -15.336 1.00 0.00 C +ATOM 3435 O VAL A 222 -8.850 17.517 -15.969 1.00 0.00 O +ATOM 3436 CB VAL A 222 -9.366 17.667 -12.840 1.00 0.00 C +ATOM 3437 CG1 VAL A 222 -10.179 17.324 -11.607 1.00 0.00 C +ATOM 3438 CG2 VAL A 222 -8.272 16.610 -13.031 1.00 0.00 C +ATOM 3439 H VAL A 222 -10.746 15.946 -14.352 1.00 0.00 H +ATOM 3440 HA VAL A 222 -10.803 18.842 -13.785 1.00 0.00 H +ATOM 3441 HB VAL A 222 -8.859 18.582 -12.537 1.00 0.00 H +ATOM 3442 HG11 VAL A 222 -10.777 18.195 -11.336 1.00 0.00 H +ATOM 3443 HG12 VAL A 222 -10.752 16.409 -11.754 1.00 0.00 H +ATOM 3444 HG13 VAL A 222 -9.400 17.196 -10.856 1.00 0.00 H +ATOM 3445 HG21 VAL A 222 -8.731 15.643 -13.237 1.00 0.00 H +ATOM 3446 HG22 VAL A 222 -7.632 16.499 -12.156 1.00 0.00 H +ATOM 3447 HG23 VAL A 222 -7.631 16.967 -13.838 1.00 0.00 H +ATOM 3448 N ASN A 223 -9.249 19.717 -15.509 1.00 0.00 N +ATOM 3449 CA ASN A 223 -8.555 20.382 -16.560 1.00 0.00 C +ATOM 3450 C ASN A 223 -7.067 19.934 -16.551 1.00 0.00 C +ATOM 3451 O ASN A 223 -6.352 20.025 -15.530 1.00 0.00 O +ATOM 3452 CB ASN A 223 -8.645 21.884 -16.289 1.00 0.00 C +ATOM 3453 CG ASN A 223 -7.760 22.715 -17.170 1.00 0.00 C +ATOM 3454 ND2 ASN A 223 -8.167 22.916 -18.378 1.00 0.00 N +ATOM 3455 OD1 ASN A 223 -6.706 23.239 -16.809 1.00 0.00 O +ATOM 3456 H ASN A 223 -9.495 20.240 -14.676 1.00 0.00 H +ATOM 3457 HA ASN A 223 -9.127 20.153 -17.459 1.00 0.00 H +ATOM 3458 HB2 ASN A 223 -9.684 22.210 -16.343 1.00 0.00 H +ATOM 3459 HB3 ASN A 223 -8.361 22.033 -15.247 1.00 0.00 H +ATOM 3460 HD21 ASN A 223 -8.967 22.452 -18.791 1.00 0.00 H +ATOM 3461 HD22 ASN A 223 -7.561 23.502 -18.939 1.00 0.00 H +ATOM 3462 N THR A 224 -6.600 19.401 -17.636 1.00 0.00 N +ATOM 3463 CA THR A 224 -5.382 18.602 -17.696 1.00 0.00 C +ATOM 3464 C THR A 224 -4.596 19.009 -18.899 1.00 0.00 C +ATOM 3465 O THR A 224 -5.201 19.121 -19.935 1.00 0.00 O +ATOM 3466 CB THR A 224 -5.806 17.134 -17.784 1.00 0.00 C +ATOM 3467 CG2 THR A 224 -4.687 16.097 -18.071 1.00 0.00 C +ATOM 3468 OG1 THR A 224 -6.357 16.720 -16.569 1.00 0.00 O +ATOM 3469 H THR A 224 -7.104 19.585 -18.496 1.00 0.00 H +ATOM 3470 HA THR A 224 -4.757 18.694 -16.808 1.00 0.00 H +ATOM 3471 HB THR A 224 -6.515 16.946 -18.590 1.00 0.00 H +ATOM 3472 HG1 THR A 224 -7.087 17.336 -16.468 1.00 0.00 H +ATOM 3473 HG21 THR A 224 -5.104 15.090 -18.030 1.00 0.00 H +ATOM 3474 HG22 THR A 224 -3.802 16.262 -17.457 1.00 0.00 H +ATOM 3475 HG23 THR A 224 -4.364 16.261 -19.099 1.00 0.00 H +ATOM 3476 N PRO A 225 -3.262 19.213 -18.845 1.00 0.00 N +ATOM 3477 CA PRO A 225 -2.476 19.478 -19.985 1.00 0.00 C +ATOM 3478 C PRO A 225 -2.222 18.251 -20.851 1.00 0.00 C +ATOM 3479 O PRO A 225 -2.024 17.152 -20.390 1.00 0.00 O +ATOM 3480 CB PRO A 225 -1.057 19.851 -19.420 1.00 0.00 C +ATOM 3481 CG PRO A 225 -1.044 19.108 -18.109 1.00 0.00 C +ATOM 3482 CD PRO A 225 -2.446 19.102 -17.572 1.00 0.00 C +ATOM 3483 HA PRO A 225 -2.831 20.338 -20.552 1.00 0.00 H +ATOM 3484 HB2 PRO A 225 -0.226 19.512 -20.039 1.00 0.00 H +ATOM 3485 HB3 PRO A 225 -0.979 20.913 -19.188 1.00 0.00 H +ATOM 3486 HG2 PRO A 225 -0.764 18.067 -18.270 1.00 0.00 H +ATOM 3487 HG3 PRO A 225 -0.298 19.522 -17.430 1.00 0.00 H +ATOM 3488 HD2 PRO A 225 -2.684 18.108 -17.174 1.00 0.00 H +ATOM 3489 HD3 PRO A 225 -2.753 19.861 -16.842 1.00 0.00 H +ATOM 3490 N SER A 226 -2.015 18.412 -22.147 1.00 0.00 N +ATOM 3491 CA SER A 226 -1.775 17.359 -23.159 1.00 0.00 C +ATOM 3492 C SER A 226 -0.455 16.572 -22.988 1.00 0.00 C +ATOM 3493 O SER A 226 -0.267 15.523 -23.508 1.00 0.00 O +ATOM 3494 CB SER A 226 -1.803 17.968 -24.619 1.00 0.00 C +ATOM 3495 OG SER A 226 -2.562 19.166 -24.738 1.00 0.00 O +ATOM 3496 H SER A 226 -2.176 19.349 -22.497 1.00 0.00 H +ATOM 3497 HA SER A 226 -2.625 16.677 -23.164 1.00 0.00 H +ATOM 3498 HB2 SER A 226 -0.847 18.377 -24.946 1.00 0.00 H +ATOM 3499 HB3 SER A 226 -2.146 17.246 -25.360 1.00 0.00 H +ATOM 3500 HG SER A 226 -2.881 19.204 -25.642 1.00 0.00 H +ATOM 3501 N THR A 227 0.446 17.020 -22.110 1.00 0.00 N +ATOM 3502 CA THR A 227 1.653 16.336 -21.754 1.00 0.00 C +ATOM 3503 C THR A 227 1.970 16.608 -20.314 1.00 0.00 C +ATOM 3504 O THR A 227 1.639 17.705 -19.774 1.00 0.00 O +ATOM 3505 CB THR A 227 2.880 16.641 -22.560 1.00 0.00 C +ATOM 3506 CG2 THR A 227 2.667 16.029 -23.946 1.00 0.00 C +ATOM 3507 OG1 THR A 227 3.205 18.031 -22.698 1.00 0.00 O +ATOM 3508 H THR A 227 0.175 17.857 -21.608 1.00 0.00 H +ATOM 3509 HA THR A 227 1.525 15.254 -21.788 1.00 0.00 H +ATOM 3510 HB THR A 227 3.778 16.160 -22.173 1.00 0.00 H +ATOM 3511 HG1 THR A 227 3.951 18.028 -23.301 1.00 0.00 H +ATOM 3512 HG21 THR A 227 1.946 16.649 -24.478 1.00 0.00 H +ATOM 3513 HG22 THR A 227 2.507 14.951 -23.969 1.00 0.00 H +ATOM 3514 HG23 THR A 227 3.566 16.223 -24.531 1.00 0.00 H +ATOM 3515 N VAL A 228 2.614 15.644 -19.707 1.00 0.00 N +ATOM 3516 CA VAL A 228 3.057 15.682 -18.321 1.00 0.00 C +ATOM 3517 C VAL A 228 4.438 15.079 -18.414 1.00 0.00 C +ATOM 3518 O VAL A 228 4.742 14.082 -19.079 1.00 0.00 O +ATOM 3519 CB VAL A 228 2.164 14.956 -17.298 1.00 0.00 C +ATOM 3520 CG1 VAL A 228 0.741 15.482 -17.276 1.00 0.00 C +ATOM 3521 CG2 VAL A 228 2.193 13.446 -17.378 1.00 0.00 C +ATOM 3522 H VAL A 228 2.803 14.750 -20.146 1.00 0.00 H +ATOM 3523 HA VAL A 228 3.293 16.675 -17.938 1.00 0.00 H +ATOM 3524 HB VAL A 228 2.466 15.270 -16.299 1.00 0.00 H +ATOM 3525 HG11 VAL A 228 0.216 15.422 -18.230 1.00 0.00 H +ATOM 3526 HG12 VAL A 228 0.131 14.876 -16.607 1.00 0.00 H +ATOM 3527 HG13 VAL A 228 0.781 16.444 -16.764 1.00 0.00 H +ATOM 3528 HG21 VAL A 228 1.974 13.041 -18.366 1.00 0.00 H +ATOM 3529 HG22 VAL A 228 1.458 12.986 -16.718 1.00 0.00 H +ATOM 3530 HG23 VAL A 228 3.141 13.076 -16.986 1.00 0.00 H +ATOM 3531 N THR A 229 5.410 15.566 -17.651 1.00 0.00 N +ATOM 3532 CA THR A 229 6.854 15.139 -17.625 1.00 0.00 C +ATOM 3533 C THR A 229 7.003 14.226 -16.350 1.00 0.00 C +ATOM 3534 O THR A 229 6.986 14.691 -15.240 1.00 0.00 O +ATOM 3535 CB THR A 229 7.904 16.216 -17.664 1.00 0.00 C +ATOM 3536 CG2 THR A 229 9.353 15.704 -17.794 1.00 0.00 C +ATOM 3537 OG1 THR A 229 7.629 17.050 -18.764 1.00 0.00 O +ATOM 3538 H THR A 229 5.298 16.423 -17.121 1.00 0.00 H +ATOM 3539 HA THR A 229 7.073 14.537 -18.506 1.00 0.00 H +ATOM 3540 HB THR A 229 7.694 16.767 -16.748 1.00 0.00 H +ATOM 3541 HG1 THR A 229 6.833 17.561 -18.598 1.00 0.00 H +ATOM 3542 HG21 THR A 229 10.017 16.569 -17.788 1.00 0.00 H +ATOM 3543 HG22 THR A 229 9.493 15.069 -18.669 1.00 0.00 H +ATOM 3544 HG23 THR A 229 9.733 15.027 -17.028 1.00 0.00 H +ATOM 3545 N ILE A 230 7.116 12.943 -16.607 1.00 0.00 N +ATOM 3546 CA ILE A 230 7.460 12.023 -15.584 1.00 0.00 C +ATOM 3547 C ILE A 230 9.044 12.060 -15.372 1.00 0.00 C +ATOM 3548 O ILE A 230 9.755 12.597 -16.250 1.00 0.00 O +ATOM 3549 CB ILE A 230 7.065 10.552 -15.994 1.00 0.00 C +ATOM 3550 CG1 ILE A 230 7.721 10.085 -17.389 1.00 0.00 C +ATOM 3551 CG2 ILE A 230 5.525 10.402 -16.127 1.00 0.00 C +ATOM 3552 CD1 ILE A 230 8.426 8.684 -17.261 1.00 0.00 C +ATOM 3553 H ILE A 230 7.141 12.622 -17.568 1.00 0.00 H +ATOM 3554 HA ILE A 230 6.996 12.342 -14.651 1.00 0.00 H +ATOM 3555 HB ILE A 230 7.324 9.807 -15.242 1.00 0.00 H +ATOM 3556 HG12 ILE A 230 6.903 10.046 -18.108 1.00 0.00 H +ATOM 3557 HG13 ILE A 230 8.398 10.853 -17.761 1.00 0.00 H +ATOM 3558 HG21 ILE A 230 5.198 11.127 -16.873 1.00 0.00 H +ATOM 3559 HG22 ILE A 230 5.136 10.864 -15.220 1.00 0.00 H +ATOM 3560 HG23 ILE A 230 5.233 9.397 -16.434 1.00 0.00 H +ATOM 3561 HD11 ILE A 230 9.098 8.690 -16.403 1.00 0.00 H +ATOM 3562 HD12 ILE A 230 9.062 8.489 -18.124 1.00 0.00 H +ATOM 3563 HD13 ILE A 230 7.581 8.000 -17.176 1.00 0.00 H +ATOM 3564 N PHE A 231 9.492 11.710 -14.155 1.00 0.00 N +ATOM 3565 CA PHE A 231 10.855 11.364 -13.993 1.00 0.00 C +ATOM 3566 C PHE A 231 11.099 10.278 -12.919 1.00 0.00 C +ATOM 3567 O PHE A 231 10.322 10.136 -12.002 1.00 0.00 O +ATOM 3568 CB PHE A 231 11.888 12.539 -13.818 1.00 0.00 C +ATOM 3569 CG PHE A 231 11.753 13.557 -12.747 1.00 0.00 C +ATOM 3570 CD1 PHE A 231 12.412 13.361 -11.541 1.00 0.00 C +ATOM 3571 CD2 PHE A 231 10.754 14.556 -12.789 1.00 0.00 C +ATOM 3572 CE1 PHE A 231 12.306 14.366 -10.555 1.00 0.00 C +ATOM 3573 CE2 PHE A 231 10.526 15.501 -11.723 1.00 0.00 C +ATOM 3574 CZ PHE A 231 11.428 15.370 -10.677 1.00 0.00 C +ATOM 3575 H PHE A 231 8.855 11.309 -13.477 1.00 0.00 H +ATOM 3576 HA PHE A 231 11.190 10.881 -14.910 1.00 0.00 H +ATOM 3577 HB2 PHE A 231 12.891 12.117 -13.761 1.00 0.00 H +ATOM 3578 HB3 PHE A 231 11.807 13.109 -14.744 1.00 0.00 H +ATOM 3579 HD1 PHE A 231 13.118 12.576 -11.313 1.00 0.00 H +ATOM 3580 HD2 PHE A 231 10.168 14.677 -13.688 1.00 0.00 H +ATOM 3581 HE1 PHE A 231 12.836 14.327 -9.615 1.00 0.00 H +ATOM 3582 HE2 PHE A 231 9.886 16.367 -11.816 1.00 0.00 H +ATOM 3583 HZ PHE A 231 11.277 16.038 -9.842 1.00 0.00 H +ATOM 3584 N GLU A 232 12.279 9.648 -12.926 1.00 0.00 N +ATOM 3585 CA GLU A 232 12.792 8.758 -11.841 1.00 0.00 C +ATOM 3586 C GLU A 232 14.304 8.578 -11.882 1.00 0.00 C +ATOM 3587 O GLU A 232 14.933 8.354 -12.914 1.00 0.00 O +ATOM 3588 CB GLU A 232 12.112 7.441 -11.948 1.00 0.00 C +ATOM 3589 CG GLU A 232 12.724 6.177 -11.212 1.00 0.00 C +ATOM 3590 CD GLU A 232 12.029 4.926 -11.700 1.00 0.00 C +ATOM 3591 OE1 GLU A 232 10.806 4.772 -11.422 1.00 0.00 O +ATOM 3592 OE2 GLU A 232 12.627 4.030 -12.320 1.00 0.00 O +ATOM 3593 H GLU A 232 12.888 9.893 -13.698 1.00 0.00 H +ATOM 3594 HA GLU A 232 12.511 9.248 -10.909 1.00 0.00 H +ATOM 3595 HB2 GLU A 232 11.117 7.582 -11.525 1.00 0.00 H +ATOM 3596 HB3 GLU A 232 11.915 7.264 -13.006 1.00 0.00 H +ATOM 3597 HG2 GLU A 232 13.784 6.003 -11.401 1.00 0.00 H +ATOM 3598 HG3 GLU A 232 12.734 6.365 -10.138 1.00 0.00 H +ATOM 3599 N ALA A 233 14.924 8.774 -10.755 1.00 0.00 N +ATOM 3600 CA ALA A 233 16.404 8.698 -10.618 1.00 0.00 C +ATOM 3601 C ALA A 233 16.851 8.419 -9.165 1.00 0.00 C +ATOM 3602 O ALA A 233 16.318 8.906 -8.150 1.00 0.00 O +ATOM 3603 CB ALA A 233 17.071 9.948 -11.256 1.00 0.00 C +ATOM 3604 H ALA A 233 14.387 9.221 -10.021 1.00 0.00 H +ATOM 3605 HA ALA A 233 16.683 7.783 -11.140 1.00 0.00 H +ATOM 3606 HB1 ALA A 233 18.150 9.797 -11.232 1.00 0.00 H +ATOM 3607 HB2 ALA A 233 16.810 10.884 -10.762 1.00 0.00 H +ATOM 3608 HB3 ALA A 233 16.811 10.022 -12.311 1.00 0.00 H +ATOM 3609 N VAL A 234 18.013 7.720 -9.052 1.00 0.00 N +ATOM 3610 CA VAL A 234 18.605 7.248 -7.858 1.00 0.00 C +ATOM 3611 C VAL A 234 20.024 7.738 -7.622 1.00 0.00 C +ATOM 3612 O VAL A 234 20.625 8.247 -8.566 1.00 0.00 O +ATOM 3613 CB VAL A 234 18.545 5.676 -7.738 1.00 0.00 C +ATOM 3614 CG1 VAL A 234 17.164 5.031 -7.992 1.00 0.00 C +ATOM 3615 CG2 VAL A 234 19.407 5.005 -8.795 1.00 0.00 C +ATOM 3616 H VAL A 234 18.439 7.555 -9.956 1.00 0.00 H +ATOM 3617 HA VAL A 234 17.938 7.590 -7.067 1.00 0.00 H +ATOM 3618 HB VAL A 234 18.743 5.415 -6.698 1.00 0.00 H +ATOM 3619 HG11 VAL A 234 16.869 5.047 -9.041 1.00 0.00 H +ATOM 3620 HG12 VAL A 234 17.104 4.053 -7.513 1.00 0.00 H +ATOM 3621 HG13 VAL A 234 16.425 5.669 -7.508 1.00 0.00 H +ATOM 3622 HG21 VAL A 234 20.454 5.171 -8.538 1.00 0.00 H +ATOM 3623 HG22 VAL A 234 19.197 5.206 -9.846 1.00 0.00 H +ATOM 3624 HG23 VAL A 234 19.467 3.924 -8.668 1.00 0.00 H +ATOM 3625 N ARG A 235 20.519 7.636 -6.339 1.00 0.00 N +ATOM 3626 CA ARG A 235 21.677 8.432 -5.835 1.00 0.00 C +ATOM 3627 C ARG A 235 22.411 7.803 -4.690 1.00 0.00 C +ATOM 3628 O ARG A 235 21.683 7.510 -3.749 1.00 0.00 O +ATOM 3629 CB ARG A 235 21.144 9.885 -5.528 1.00 0.00 C +ATOM 3630 CG ARG A 235 20.563 10.737 -6.662 1.00 0.00 C +ATOM 3631 CD ARG A 235 21.685 11.076 -7.740 1.00 0.00 C +ATOM 3632 NE ARG A 235 21.167 11.935 -8.826 1.00 0.00 N +ATOM 3633 CZ ARG A 235 20.775 11.594 -10.068 1.00 0.00 C +ATOM 3634 NH1 ARG A 235 20.538 10.346 -10.474 1.00 0.00 N +ATOM 3635 NH2 ARG A 235 20.605 12.501 -11.015 1.00 0.00 N +ATOM 3636 H ARG A 235 19.891 7.186 -5.683 1.00 0.00 H +ATOM 3637 HA ARG A 235 22.415 8.589 -6.621 1.00 0.00 H +ATOM 3638 HB2 ARG A 235 20.365 9.697 -4.790 1.00 0.00 H +ATOM 3639 HB3 ARG A 235 21.971 10.392 -5.031 1.00 0.00 H +ATOM 3640 HG2 ARG A 235 19.678 10.269 -7.092 1.00 0.00 H +ATOM 3641 HG3 ARG A 235 20.298 11.716 -6.261 1.00 0.00 H +ATOM 3642 HD2 ARG A 235 22.441 11.604 -7.160 1.00 0.00 H +ATOM 3643 HD3 ARG A 235 22.144 10.138 -8.055 1.00 0.00 H +ATOM 3644 HE ARG A 235 21.201 12.942 -8.893 1.00 0.00 H +ATOM 3645 HH11 ARG A 235 20.481 9.526 -9.887 1.00 0.00 H +ATOM 3646 HH12 ARG A 235 20.265 10.254 -11.442 1.00 0.00 H +ATOM 3647 HH21 ARG A 235 20.819 13.457 -10.772 1.00 0.00 H +ATOM 3648 HH22 ARG A 235 19.916 12.378 -11.743 1.00 0.00 H +ATOM 3649 N SER A 236 23.736 7.670 -4.617 1.00 0.00 N +ATOM 3650 CA SER A 236 24.431 7.272 -3.441 1.00 0.00 C +ATOM 3651 C SER A 236 24.290 8.274 -2.332 1.00 0.00 C +ATOM 3652 O SER A 236 24.390 9.485 -2.422 1.00 0.00 O +ATOM 3653 CB SER A 236 25.890 7.038 -3.807 1.00 0.00 C +ATOM 3654 OG SER A 236 26.568 6.564 -2.654 1.00 0.00 O +ATOM 3655 H SER A 236 24.252 8.279 -5.240 1.00 0.00 H +ATOM 3656 HA SER A 236 24.151 6.278 -3.093 1.00 0.00 H +ATOM 3657 HB2 SER A 236 25.986 6.312 -4.615 1.00 0.00 H +ATOM 3658 HB3 SER A 236 26.362 7.969 -4.124 1.00 0.00 H +ATOM 3659 HG SER A 236 26.056 5.757 -2.566 1.00 0.00 H +ATOM 3660 N TRP A 237 24.086 7.700 -1.128 1.00 0.00 N +ATOM 3661 CA TRP A 237 23.791 8.553 0.017 1.00 0.00 C +ATOM 3662 C TRP A 237 25.081 8.991 0.710 1.00 0.00 C +ATOM 3663 O TRP A 237 25.095 9.797 1.607 1.00 0.00 O +ATOM 3664 CB TRP A 237 22.953 7.740 0.986 1.00 0.00 C +ATOM 3665 CG TRP A 237 22.495 8.476 2.191 1.00 0.00 C +ATOM 3666 CD1 TRP A 237 22.902 8.192 3.443 1.00 0.00 C +ATOM 3667 CD2 TRP A 237 21.885 9.822 2.274 1.00 0.00 C +ATOM 3668 CE2 TRP A 237 21.690 10.110 3.650 1.00 0.00 C +ATOM 3669 CE3 TRP A 237 21.284 10.691 1.361 1.00 0.00 C +ATOM 3670 NE1 TRP A 237 22.387 9.129 4.334 1.00 0.00 N +ATOM 3671 CZ2 TRP A 237 21.173 11.332 4.090 1.00 0.00 C +ATOM 3672 CZ3 TRP A 237 20.594 11.820 1.821 1.00 0.00 C +ATOM 3673 CH2 TRP A 237 20.552 12.184 3.146 1.00 0.00 C +ATOM 3674 H TRP A 237 23.859 6.717 -1.038 1.00 0.00 H +ATOM 3675 HA TRP A 237 23.206 9.437 -0.238 1.00 0.00 H +ATOM 3676 HB2 TRP A 237 22.097 7.289 0.483 1.00 0.00 H +ATOM 3677 HB3 TRP A 237 23.583 6.905 1.291 1.00 0.00 H +ATOM 3678 HD1 TRP A 237 23.562 7.363 3.651 1.00 0.00 H +ATOM 3679 HE1 TRP A 237 22.567 9.071 5.326 1.00 0.00 H +ATOM 3680 HE3 TRP A 237 21.309 10.390 0.324 1.00 0.00 H +ATOM 3681 HZ2 TRP A 237 21.171 11.539 5.150 1.00 0.00 H +ATOM 3682 HZ3 TRP A 237 20.198 12.500 1.082 1.00 0.00 H +ATOM 3683 HH2 TRP A 237 20.027 13.071 3.469 1.00 0.00 H +ATOM 3684 N GLU A 238 26.245 8.406 0.299 1.00 0.00 N +ATOM 3685 CA GLU A 238 27.626 8.672 0.849 1.00 0.00 C +ATOM 3686 C GLU A 238 28.227 10.017 0.435 1.00 0.00 C +ATOM 3687 O GLU A 238 29.445 10.209 0.556 1.00 0.00 O +ATOM 3688 CB GLU A 238 28.541 7.560 0.309 1.00 0.00 C +ATOM 3689 CG GLU A 238 28.044 6.184 0.740 1.00 0.00 C +ATOM 3690 CD GLU A 238 29.108 5.039 0.710 1.00 0.00 C +ATOM 3691 OE1 GLU A 238 30.353 5.235 0.558 1.00 0.00 O +ATOM 3692 OE2 GLU A 238 28.693 3.893 0.846 1.00 0.00 O +ATOM 3693 H GLU A 238 26.269 7.793 -0.507 1.00 0.00 H +ATOM 3694 HA GLU A 238 27.714 8.747 1.933 1.00 0.00 H +ATOM 3695 HB2 GLU A 238 28.662 7.620 -0.773 1.00 0.00 H +ATOM 3696 HB3 GLU A 238 29.571 7.746 0.615 1.00 0.00 H +ATOM 3697 HG2 GLU A 238 27.665 6.250 1.760 1.00 0.00 H +ATOM 3698 HG3 GLU A 238 27.185 5.837 0.166 1.00 0.00 H +ATOM 3699 N ASN A 239 27.413 10.891 -0.132 1.00 0.00 N +ATOM 3700 CA ASN A 239 27.688 12.068 -0.973 1.00 0.00 C +ATOM 3701 C ASN A 239 27.023 13.284 -0.367 1.00 0.00 C +ATOM 3702 O ASN A 239 25.853 13.277 -0.200 1.00 0.00 O +ATOM 3703 CB ASN A 239 27.335 11.774 -2.395 1.00 0.00 C +ATOM 3704 CG ASN A 239 27.497 12.931 -3.376 1.00 0.00 C +ATOM 3705 ND2 ASN A 239 27.116 12.860 -4.605 1.00 0.00 N +ATOM 3706 OD1 ASN A 239 28.121 13.928 -3.079 1.00 0.00 O +ATOM 3707 H ASN A 239 26.444 10.647 -0.297 1.00 0.00 H +ATOM 3708 HA ASN A 239 28.760 12.248 -0.900 1.00 0.00 H +ATOM 3709 HB2 ASN A 239 27.846 10.958 -2.905 1.00 0.00 H +ATOM 3710 HB3 ASN A 239 26.282 11.519 -2.515 1.00 0.00 H +ATOM 3711 HD21 ASN A 239 26.710 11.998 -4.947 1.00 0.00 H +ATOM 3712 HD22 ASN A 239 27.354 13.663 -5.175 1.00 0.00 H +ATOM 3713 N ASN A 240 27.814 14.292 -0.121 1.00 0.00 N +ATOM 3714 CA ASN A 240 27.334 15.574 0.446 1.00 0.00 C +ATOM 3715 C ASN A 240 26.262 16.181 -0.478 1.00 0.00 C +ATOM 3716 O ASN A 240 25.262 16.696 0.045 1.00 0.00 O +ATOM 3717 CB ASN A 240 28.525 16.474 0.734 1.00 0.00 C +ATOM 3718 CG ASN A 240 28.083 17.902 1.178 1.00 0.00 C +ATOM 3719 ND2 ASN A 240 28.875 18.869 0.873 1.00 0.00 N +ATOM 3720 OD1 ASN A 240 27.254 18.010 1.999 1.00 0.00 O +ATOM 3721 H ASN A 240 28.792 14.043 -0.034 1.00 0.00 H +ATOM 3722 HA ASN A 240 26.848 15.374 1.401 1.00 0.00 H +ATOM 3723 HB2 ASN A 240 29.102 16.085 1.574 1.00 0.00 H +ATOM 3724 HB3 ASN A 240 29.154 16.632 -0.142 1.00 0.00 H +ATOM 3725 HD21 ASN A 240 29.591 18.689 0.179 1.00 0.00 H +ATOM 3726 HD22 ASN A 240 28.730 19.797 1.254 1.00 0.00 H +ATOM 3727 N THR A 241 26.404 16.025 -1.785 1.00 0.00 N +ATOM 3728 CA THR A 241 25.357 16.467 -2.729 1.00 0.00 C +ATOM 3729 C THR A 241 24.019 15.805 -2.406 1.00 0.00 C +ATOM 3730 O THR A 241 22.986 16.431 -2.436 1.00 0.00 O +ATOM 3731 CB THR A 241 25.729 16.140 -4.156 1.00 0.00 C +ATOM 3732 CG2 THR A 241 24.919 17.030 -5.107 1.00 0.00 C +ATOM 3733 OG1 THR A 241 27.048 16.358 -4.323 1.00 0.00 O +ATOM 3734 H THR A 241 27.148 15.496 -2.223 1.00 0.00 H +ATOM 3735 HA THR A 241 25.254 17.550 -2.651 1.00 0.00 H +ATOM 3736 HB THR A 241 25.531 15.115 -4.471 1.00 0.00 H +ATOM 3737 HG1 THR A 241 27.250 16.554 -5.241 1.00 0.00 H +ATOM 3738 HG21 THR A 241 25.194 18.074 -4.961 1.00 0.00 H +ATOM 3739 HG22 THR A 241 23.851 16.933 -4.909 1.00 0.00 H +ATOM 3740 HG23 THR A 241 25.192 16.801 -6.137 1.00 0.00 H +ATOM 3741 N THR A 242 24.053 14.548 -1.986 1.00 0.00 N +ATOM 3742 CA THR A 242 22.794 13.913 -1.716 1.00 0.00 C +ATOM 3743 C THR A 242 22.121 14.346 -0.459 1.00 0.00 C +ATOM 3744 O THR A 242 20.882 14.517 -0.402 1.00 0.00 O +ATOM 3745 CB THR A 242 22.919 12.374 -1.733 1.00 0.00 C +ATOM 3746 CG2 THR A 242 21.620 11.643 -2.063 1.00 0.00 C +ATOM 3747 OG1 THR A 242 23.889 12.054 -2.662 1.00 0.00 O +ATOM 3748 H THR A 242 24.884 13.982 -1.861 1.00 0.00 H +ATOM 3749 HA THR A 242 22.098 14.146 -2.522 1.00 0.00 H +ATOM 3750 HB THR A 242 23.250 12.030 -0.753 1.00 0.00 H +ATOM 3751 HG1 THR A 242 23.996 11.137 -2.401 1.00 0.00 H +ATOM 3752 HG21 THR A 242 21.262 11.953 -3.045 1.00 0.00 H +ATOM 3753 HG22 THR A 242 20.889 11.963 -1.320 1.00 0.00 H +ATOM 3754 HG23 THR A 242 21.823 10.574 -1.994 1.00 0.00 H +ATOM 3755 N LYS A 243 22.913 14.608 0.572 1.00 0.00 N +ATOM 3756 CA LYS A 243 22.475 15.269 1.802 1.00 0.00 C +ATOM 3757 C LYS A 243 21.887 16.697 1.548 1.00 0.00 C +ATOM 3758 O LYS A 243 20.761 16.950 2.019 1.00 0.00 O +ATOM 3759 CB LYS A 243 23.537 15.251 2.918 1.00 0.00 C +ATOM 3760 CG LYS A 243 23.792 13.801 3.449 1.00 0.00 C +ATOM 3761 CD LYS A 243 25.239 13.700 3.885 1.00 0.00 C +ATOM 3762 CE LYS A 243 25.535 12.447 4.768 1.00 0.00 C +ATOM 3763 NZ LYS A 243 25.194 11.166 4.099 1.00 0.00 N +ATOM 3764 H LYS A 243 23.896 14.448 0.383 1.00 0.00 H +ATOM 3765 HA LYS A 243 21.610 14.701 2.145 1.00 0.00 H +ATOM 3766 HB2 LYS A 243 24.449 15.726 2.558 1.00 0.00 H +ATOM 3767 HB3 LYS A 243 23.092 15.834 3.724 1.00 0.00 H +ATOM 3768 HG2 LYS A 243 23.063 13.713 4.255 1.00 0.00 H +ATOM 3769 HG3 LYS A 243 23.552 13.168 2.595 1.00 0.00 H +ATOM 3770 HD2 LYS A 243 25.800 13.656 2.952 1.00 0.00 H +ATOM 3771 HD3 LYS A 243 25.602 14.623 4.337 1.00 0.00 H +ATOM 3772 HE2 LYS A 243 26.568 12.437 5.117 1.00 0.00 H +ATOM 3773 HE3 LYS A 243 24.906 12.552 5.651 1.00 0.00 H +ATOM 3774 HZ1 LYS A 243 25.609 11.111 3.180 1.00 0.00 H +ATOM 3775 HZ2 LYS A 243 24.209 10.983 3.974 1.00 0.00 H +ATOM 3776 HZ3 LYS A 243 25.585 10.400 4.629 1.00 0.00 H +ATOM 3777 N LYS A 244 22.532 17.583 0.788 1.00 0.00 N +ATOM 3778 CA LYS A 244 22.012 18.865 0.296 1.00 0.00 C +ATOM 3779 C LYS A 244 20.771 18.802 -0.589 1.00 0.00 C +ATOM 3780 O LYS A 244 19.863 19.601 -0.360 1.00 0.00 O +ATOM 3781 CB LYS A 244 23.126 19.626 -0.430 1.00 0.00 C +ATOM 3782 CG LYS A 244 24.160 20.019 0.682 1.00 0.00 C +ATOM 3783 CD LYS A 244 25.451 20.665 0.122 1.00 0.00 C +ATOM 3784 CE LYS A 244 25.999 19.904 -1.056 1.00 0.00 C +ATOM 3785 NZ LYS A 244 27.444 20.263 -1.333 1.00 0.00 N +ATOM 3786 H LYS A 244 23.459 17.338 0.464 1.00 0.00 H +ATOM 3787 HA LYS A 244 21.649 19.415 1.164 1.00 0.00 H +ATOM 3788 HB2 LYS A 244 23.540 18.978 -1.203 1.00 0.00 H +ATOM 3789 HB3 LYS A 244 22.623 20.538 -0.750 1.00 0.00 H +ATOM 3790 HG2 LYS A 244 23.607 20.809 1.190 1.00 0.00 H +ATOM 3791 HG3 LYS A 244 24.301 19.143 1.315 1.00 0.00 H +ATOM 3792 HD2 LYS A 244 25.213 21.717 -0.035 1.00 0.00 H +ATOM 3793 HD3 LYS A 244 26.178 20.649 0.934 1.00 0.00 H +ATOM 3794 HE2 LYS A 244 25.907 18.829 -0.905 1.00 0.00 H +ATOM 3795 HE3 LYS A 244 25.461 20.142 -1.973 1.00 0.00 H +ATOM 3796 HZ1 LYS A 244 27.619 20.987 -2.016 1.00 0.00 H +ATOM 3797 HZ2 LYS A 244 27.980 19.477 -1.672 1.00 0.00 H +ATOM 3798 HZ3 LYS A 244 27.975 20.616 -0.550 1.00 0.00 H +ATOM 3799 N PHE A 245 20.708 17.866 -1.488 1.00 0.00 N +ATOM 3800 CA PHE A 245 19.463 17.662 -2.308 1.00 0.00 C +ATOM 3801 C PHE A 245 18.280 17.333 -1.359 1.00 0.00 C +ATOM 3802 O PHE A 245 17.272 17.906 -1.581 1.00 0.00 O +ATOM 3803 CB PHE A 245 19.702 16.506 -3.305 1.00 0.00 C +ATOM 3804 CG PHE A 245 18.489 15.853 -3.892 1.00 0.00 C +ATOM 3805 CD1 PHE A 245 17.418 16.425 -4.562 1.00 0.00 C +ATOM 3806 CD2 PHE A 245 18.240 14.598 -3.340 1.00 0.00 C +ATOM 3807 CE1 PHE A 245 16.171 15.782 -4.756 1.00 0.00 C +ATOM 3808 CE2 PHE A 245 17.055 13.856 -3.623 1.00 0.00 C +ATOM 3809 CZ PHE A 245 16.012 14.451 -4.345 1.00 0.00 C +ATOM 3810 H PHE A 245 21.455 17.244 -1.773 1.00 0.00 H +ATOM 3811 HA PHE A 245 19.103 18.609 -2.710 1.00 0.00 H +ATOM 3812 HB2 PHE A 245 20.323 16.838 -4.137 1.00 0.00 H +ATOM 3813 HB3 PHE A 245 20.344 15.781 -2.803 1.00 0.00 H +ATOM 3814 HD1 PHE A 245 17.464 17.488 -4.748 1.00 0.00 H +ATOM 3815 HD2 PHE A 245 18.938 14.179 -2.631 1.00 0.00 H +ATOM 3816 HE1 PHE A 245 15.288 16.246 -5.171 1.00 0.00 H +ATOM 3817 HE2 PHE A 245 17.013 12.855 -3.220 1.00 0.00 H +ATOM 3818 HZ PHE A 245 15.115 13.855 -4.427 1.00 0.00 H +ATOM 3819 N ILE A 246 18.500 16.582 -0.289 1.00 0.00 N +ATOM 3820 CA ILE A 246 17.478 16.374 0.773 1.00 0.00 C +ATOM 3821 C ILE A 246 17.212 17.690 1.551 1.00 0.00 C +ATOM 3822 O ILE A 246 16.104 17.978 1.826 1.00 0.00 O +ATOM 3823 CB ILE A 246 17.743 15.167 1.698 1.00 0.00 C +ATOM 3824 CG1 ILE A 246 17.685 13.906 0.864 1.00 0.00 C +ATOM 3825 CG2 ILE A 246 16.868 15.182 3.006 1.00 0.00 C +ATOM 3826 CD1 ILE A 246 16.365 13.336 0.431 1.00 0.00 C +ATOM 3827 H ILE A 246 19.423 16.166 -0.249 1.00 0.00 H +ATOM 3828 HA ILE A 246 16.571 16.032 0.275 1.00 0.00 H +ATOM 3829 HB ILE A 246 18.783 15.261 2.011 1.00 0.00 H +ATOM 3830 HG12 ILE A 246 18.254 13.999 -0.061 1.00 0.00 H +ATOM 3831 HG13 ILE A 246 18.019 13.041 1.437 1.00 0.00 H +ATOM 3832 HG21 ILE A 246 17.115 16.010 3.670 1.00 0.00 H +ATOM 3833 HG22 ILE A 246 16.960 14.320 3.667 1.00 0.00 H +ATOM 3834 HG23 ILE A 246 15.796 15.206 2.811 1.00 0.00 H +ATOM 3835 HD11 ILE A 246 15.912 14.020 -0.287 1.00 0.00 H +ATOM 3836 HD12 ILE A 246 15.806 13.288 1.365 1.00 0.00 H +ATOM 3837 HD13 ILE A 246 16.516 12.332 0.035 1.00 0.00 H +ATOM 3838 N ARG A 247 18.219 18.446 2.014 1.00 0.00 N +ATOM 3839 CA ARG A 247 17.955 19.622 2.902 1.00 0.00 C +ATOM 3840 C ARG A 247 17.192 20.615 2.096 1.00 0.00 C +ATOM 3841 O ARG A 247 16.291 21.151 2.672 1.00 0.00 O +ATOM 3842 CB ARG A 247 19.205 20.312 3.492 1.00 0.00 C +ATOM 3843 CG ARG A 247 19.834 19.384 4.546 1.00 0.00 C +ATOM 3844 CD ARG A 247 21.209 19.852 4.867 1.00 0.00 C +ATOM 3845 NE ARG A 247 21.761 19.066 5.933 1.00 0.00 N +ATOM 3846 CZ ARG A 247 22.765 18.273 5.855 1.00 0.00 C +ATOM 3847 NH1 ARG A 247 23.619 18.349 4.876 1.00 0.00 N +ATOM 3848 NH2 ARG A 247 23.013 17.334 6.740 1.00 0.00 N +ATOM 3849 H ARG A 247 19.189 18.245 1.800 1.00 0.00 H +ATOM 3850 HA ARG A 247 17.289 19.369 3.728 1.00 0.00 H +ATOM 3851 HB2 ARG A 247 19.865 20.505 2.646 1.00 0.00 H +ATOM 3852 HB3 ARG A 247 18.936 21.309 3.841 1.00 0.00 H +ATOM 3853 HG2 ARG A 247 19.195 19.449 5.427 1.00 0.00 H +ATOM 3854 HG3 ARG A 247 19.884 18.380 4.123 1.00 0.00 H +ATOM 3855 HD2 ARG A 247 21.791 19.757 3.951 1.00 0.00 H +ATOM 3856 HD3 ARG A 247 21.183 20.915 5.107 1.00 0.00 H +ATOM 3857 HE ARG A 247 21.141 19.003 6.728 1.00 0.00 H +ATOM 3858 HH11 ARG A 247 23.647 19.245 4.410 1.00 0.00 H +ATOM 3859 HH12 ARG A 247 24.558 18.000 5.008 1.00 0.00 H +ATOM 3860 HH21 ARG A 247 22.456 17.318 7.582 1.00 0.00 H +ATOM 3861 HH22 ARG A 247 23.962 16.989 6.730 1.00 0.00 H +ATOM 3862 N ARG A 248 17.510 20.797 0.866 1.00 0.00 N +ATOM 3863 CA ARG A 248 16.928 21.624 -0.167 1.00 0.00 C +ATOM 3864 C ARG A 248 15.519 21.155 -0.370 1.00 0.00 C +ATOM 3865 O ARG A 248 14.608 21.954 -0.467 1.00 0.00 O +ATOM 3866 CB ARG A 248 17.754 21.611 -1.491 1.00 0.00 C +ATOM 3867 CG ARG A 248 17.085 22.341 -2.605 1.00 0.00 C +ATOM 3868 CD ARG A 248 17.209 23.869 -2.528 1.00 0.00 C +ATOM 3869 NE ARG A 248 16.282 24.447 -3.561 1.00 0.00 N +ATOM 3870 CZ ARG A 248 15.965 25.717 -3.720 1.00 0.00 C +ATOM 3871 NH1 ARG A 248 16.462 26.667 -2.990 1.00 0.00 N +ATOM 3872 NH2 ARG A 248 15.025 26.116 -4.541 1.00 0.00 N +ATOM 3873 H ARG A 248 18.306 20.210 0.647 1.00 0.00 H +ATOM 3874 HA ARG A 248 16.878 22.675 0.118 1.00 0.00 H +ATOM 3875 HB2 ARG A 248 18.755 22.021 -1.357 1.00 0.00 H +ATOM 3876 HB3 ARG A 248 17.892 20.570 -1.783 1.00 0.00 H +ATOM 3877 HG2 ARG A 248 17.453 21.989 -3.569 1.00 0.00 H +ATOM 3878 HG3 ARG A 248 16.033 22.093 -2.747 1.00 0.00 H +ATOM 3879 HD2 ARG A 248 16.796 24.141 -1.557 1.00 0.00 H +ATOM 3880 HD3 ARG A 248 18.227 24.187 -2.755 1.00 0.00 H +ATOM 3881 HE ARG A 248 15.836 23.826 -4.221 1.00 0.00 H +ATOM 3882 HH11 ARG A 248 17.326 26.365 -2.563 1.00 0.00 H +ATOM 3883 HH12 ARG A 248 16.216 27.630 -3.168 1.00 0.00 H +ATOM 3884 HH21 ARG A 248 14.327 25.456 -4.853 1.00 0.00 H +ATOM 3885 HH22 ARG A 248 14.727 27.072 -4.409 1.00 0.00 H +ATOM 3886 N TYR A 249 15.269 19.856 -0.422 1.00 0.00 N +ATOM 3887 CA TYR A 249 13.902 19.338 -0.458 1.00 0.00 C +ATOM 3888 C TYR A 249 13.055 19.559 0.790 1.00 0.00 C +ATOM 3889 O TYR A 249 12.049 20.258 0.629 1.00 0.00 O +ATOM 3890 CB TYR A 249 13.928 17.893 -0.910 1.00 0.00 C +ATOM 3891 CG TYR A 249 12.606 17.160 -0.832 1.00 0.00 C +ATOM 3892 CD1 TYR A 249 11.592 17.278 -1.846 1.00 0.00 C +ATOM 3893 CD2 TYR A 249 12.433 16.160 0.158 1.00 0.00 C +ATOM 3894 CE1 TYR A 249 10.451 16.453 -1.872 1.00 0.00 C +ATOM 3895 CE2 TYR A 249 11.323 15.325 0.110 1.00 0.00 C +ATOM 3896 CZ TYR A 249 10.322 15.470 -0.884 1.00 0.00 C +ATOM 3897 OH TYR A 249 9.469 14.411 -1.108 1.00 0.00 O +ATOM 3898 H TYR A 249 16.005 19.165 -0.509 1.00 0.00 H +ATOM 3899 HA TYR A 249 13.329 19.975 -1.132 1.00 0.00 H +ATOM 3900 HB2 TYR A 249 14.228 17.931 -1.957 1.00 0.00 H +ATOM 3901 HB3 TYR A 249 14.751 17.340 -0.459 1.00 0.00 H +ATOM 3902 HD1 TYR A 249 11.747 18.003 -2.632 1.00 0.00 H +ATOM 3903 HD2 TYR A 249 13.209 16.000 0.892 1.00 0.00 H +ATOM 3904 HE1 TYR A 249 9.775 16.454 -2.714 1.00 0.00 H +ATOM 3905 HE2 TYR A 249 11.222 14.459 0.748 1.00 0.00 H +ATOM 3906 HH TYR A 249 9.549 13.660 -0.516 1.00 0.00 H +ATOM 3907 N GLN A 250 13.535 19.229 1.987 1.00 0.00 N +ATOM 3908 CA GLN A 250 12.825 19.534 3.218 1.00 0.00 C +ATOM 3909 C GLN A 250 12.594 21.116 3.490 1.00 0.00 C +ATOM 3910 O GLN A 250 11.719 21.420 4.281 1.00 0.00 O +ATOM 3911 CB GLN A 250 13.633 18.955 4.400 1.00 0.00 C +ATOM 3912 CG GLN A 250 13.533 17.422 4.698 1.00 0.00 C +ATOM 3913 CD GLN A 250 13.597 16.936 6.070 1.00 0.00 C +ATOM 3914 NE2 GLN A 250 14.797 16.648 6.533 1.00 0.00 N +ATOM 3915 OE1 GLN A 250 12.628 16.901 6.776 1.00 0.00 O +ATOM 3916 H GLN A 250 14.532 19.050 1.965 1.00 0.00 H +ATOM 3917 HA GLN A 250 11.849 19.052 3.185 1.00 0.00 H +ATOM 3918 HB2 GLN A 250 14.664 19.268 4.238 1.00 0.00 H +ATOM 3919 HB3 GLN A 250 13.299 19.478 5.296 1.00 0.00 H +ATOM 3920 HG2 GLN A 250 12.547 17.153 4.320 1.00 0.00 H +ATOM 3921 HG3 GLN A 250 14.176 16.969 3.944 1.00 0.00 H +ATOM 3922 HE21 GLN A 250 14.857 16.607 7.544 1.00 0.00 H +ATOM 3923 HE22 GLN A 250 15.587 16.752 5.909 1.00 0.00 H +ATOM 3924 N ARG A 251 13.387 21.941 2.855 1.00 0.00 N +ATOM 3925 CA ARG A 251 13.164 23.377 2.913 1.00 0.00 C +ATOM 3926 C ARG A 251 12.209 23.925 1.814 1.00 0.00 C +ATOM 3927 O ARG A 251 11.840 25.109 1.770 1.00 0.00 O +ATOM 3928 CB ARG A 251 14.550 24.092 2.817 1.00 0.00 C +ATOM 3929 CG ARG A 251 15.359 23.776 4.024 1.00 0.00 C +ATOM 3930 CD ARG A 251 16.650 24.621 4.037 1.00 0.00 C +ATOM 3931 NE ARG A 251 17.452 24.293 5.220 1.00 0.00 N +ATOM 3932 CZ ARG A 251 18.703 24.118 5.343 1.00 0.00 C +ATOM 3933 NH1 ARG A 251 19.513 24.294 4.315 1.00 0.00 N +ATOM 3934 NH2 ARG A 251 19.205 23.744 6.448 1.00 0.00 N +ATOM 3935 H ARG A 251 14.120 21.613 2.239 1.00 0.00 H +ATOM 3936 HA ARG A 251 12.680 23.675 3.844 1.00 0.00 H +ATOM 3937 HB2 ARG A 251 15.084 23.790 1.917 1.00 0.00 H +ATOM 3938 HB3 ARG A 251 14.432 25.171 2.718 1.00 0.00 H +ATOM 3939 HG2 ARG A 251 14.696 24.127 4.814 1.00 0.00 H +ATOM 3940 HG3 ARG A 251 15.670 22.738 4.147 1.00 0.00 H +ATOM 3941 HD2 ARG A 251 17.202 24.490 3.107 1.00 0.00 H +ATOM 3942 HD3 ARG A 251 16.314 25.657 4.008 1.00 0.00 H +ATOM 3943 HE ARG A 251 16.910 23.933 5.993 1.00 0.00 H +ATOM 3944 HH11 ARG A 251 19.178 24.672 3.440 1.00 0.00 H +ATOM 3945 HH12 ARG A 251 20.486 24.222 4.574 1.00 0.00 H +ATOM 3946 HH21 ARG A 251 18.580 23.517 7.209 1.00 0.00 H +ATOM 3947 HH22 ARG A 251 20.160 23.421 6.394 1.00 0.00 H +ATOM 3948 N ARG A 252 11.745 23.108 0.878 1.00 0.00 N +ATOM 3949 CA ARG A 252 10.906 23.532 -0.214 1.00 0.00 C +ATOM 3950 C ARG A 252 9.693 22.650 -0.468 1.00 0.00 C +ATOM 3951 O ARG A 252 8.851 23.005 -1.298 1.00 0.00 O +ATOM 3952 CB ARG A 252 11.799 23.718 -1.440 1.00 0.00 C +ATOM 3953 CG ARG A 252 12.885 24.840 -1.329 1.00 0.00 C +ATOM 3954 CD ARG A 252 12.242 26.269 -1.388 1.00 0.00 C +ATOM 3955 NE ARG A 252 11.553 26.418 -2.652 1.00 0.00 N +ATOM 3956 CZ ARG A 252 10.372 26.961 -2.947 1.00 0.00 C +ATOM 3957 NH1 ARG A 252 9.629 27.665 -2.099 1.00 0.00 N +ATOM 3958 NH2 ARG A 252 9.795 26.818 -4.113 1.00 0.00 N +ATOM 3959 H ARG A 252 12.179 22.201 0.757 1.00 0.00 H +ATOM 3960 HA ARG A 252 10.479 24.501 0.042 1.00 0.00 H +ATOM 3961 HB2 ARG A 252 12.289 22.752 -1.565 1.00 0.00 H +ATOM 3962 HB3 ARG A 252 11.193 23.860 -2.335 1.00 0.00 H +ATOM 3963 HG2 ARG A 252 13.542 24.684 -0.474 1.00 0.00 H +ATOM 3964 HG3 ARG A 252 13.523 24.710 -2.203 1.00 0.00 H +ATOM 3965 HD2 ARG A 252 11.530 26.359 -0.568 1.00 0.00 H +ATOM 3966 HD3 ARG A 252 13.081 26.946 -1.223 1.00 0.00 H +ATOM 3967 HE ARG A 252 11.965 25.881 -3.401 1.00 0.00 H +ATOM 3968 HH11 ARG A 252 10.043 27.845 -1.196 1.00 0.00 H +ATOM 3969 HH12 ARG A 252 8.987 28.280 -2.578 1.00 0.00 H +ATOM 3970 HH21 ARG A 252 10.259 26.147 -4.709 1.00 0.00 H +ATOM 3971 HH22 ARG A 252 8.870 27.130 -4.370 1.00 0.00 H +ATOM 3972 N ALA A 253 9.640 21.486 0.161 1.00 0.00 N +ATOM 3973 CA ALA A 253 8.619 20.458 -0.022 1.00 0.00 C +ATOM 3974 C ALA A 253 7.193 21.033 -0.190 1.00 0.00 C +ATOM 3975 O ALA A 253 6.483 20.804 -1.131 1.00 0.00 O +ATOM 3976 CB ALA A 253 8.677 19.479 1.146 1.00 0.00 C +ATOM 3977 H ALA A 253 10.430 21.093 0.658 1.00 0.00 H +ATOM 3978 HA ALA A 253 8.829 19.994 -0.986 1.00 0.00 H +ATOM 3979 HB1 ALA A 253 8.340 19.921 2.084 1.00 0.00 H +ATOM 3980 HB2 ALA A 253 9.643 18.991 1.282 1.00 0.00 H +ATOM 3981 HB3 ALA A 253 7.988 18.685 0.860 1.00 0.00 H +ATOM 3982 N SER A 254 6.774 21.847 0.834 1.00 0.00 N +ATOM 3983 CA SER A 254 5.449 22.519 0.769 1.00 0.00 C +ATOM 3984 C SER A 254 5.424 23.639 -0.254 1.00 0.00 C +ATOM 3985 O SER A 254 4.589 23.595 -1.136 1.00 0.00 O +ATOM 3986 CB SER A 254 5.025 22.953 2.183 1.00 0.00 C +ATOM 3987 OG SER A 254 3.848 23.733 2.245 1.00 0.00 O +ATOM 3988 H SER A 254 7.354 22.160 1.603 1.00 0.00 H +ATOM 3989 HA SER A 254 4.719 21.737 0.561 1.00 0.00 H +ATOM 3990 HB2 SER A 254 4.861 21.982 2.650 1.00 0.00 H +ATOM 3991 HB3 SER A 254 5.848 23.519 2.618 1.00 0.00 H +ATOM 3992 HG SER A 254 3.396 23.626 3.086 1.00 0.00 H +ATOM 3993 N LYS A 255 6.258 24.608 -0.061 1.00 0.00 N +ATOM 3994 CA LYS A 255 6.303 25.840 -0.886 1.00 0.00 C +ATOM 3995 C LYS A 255 6.758 25.673 -2.390 1.00 0.00 C +ATOM 3996 O LYS A 255 6.864 26.701 -3.034 1.00 0.00 O +ATOM 3997 CB LYS A 255 6.958 26.980 -0.095 1.00 0.00 C +ATOM 3998 CG LYS A 255 5.923 27.423 1.001 1.00 0.00 C +ATOM 3999 CD LYS A 255 6.344 28.655 1.875 1.00 0.00 C +ATOM 4000 CE LYS A 255 5.195 29.242 2.704 1.00 0.00 C +ATOM 4001 NZ LYS A 255 4.708 28.291 3.742 1.00 0.00 N +ATOM 4002 H LYS A 255 6.766 24.505 0.809 1.00 0.00 H +ATOM 4003 HA LYS A 255 5.250 26.121 -0.917 1.00 0.00 H +ATOM 4004 HB2 LYS A 255 7.856 26.663 0.436 1.00 0.00 H +ATOM 4005 HB3 LYS A 255 7.209 27.732 -0.843 1.00 0.00 H +ATOM 4006 HG2 LYS A 255 4.958 27.624 0.535 1.00 0.00 H +ATOM 4007 HG3 LYS A 255 5.639 26.661 1.727 1.00 0.00 H +ATOM 4008 HD2 LYS A 255 7.059 28.319 2.625 1.00 0.00 H +ATOM 4009 HD3 LYS A 255 6.758 29.466 1.276 1.00 0.00 H +ATOM 4010 HE2 LYS A 255 5.490 30.225 3.072 1.00 0.00 H +ATOM 4011 HE3 LYS A 255 4.388 29.545 2.038 1.00 0.00 H +ATOM 4012 HZ1 LYS A 255 4.289 27.431 3.418 1.00 0.00 H +ATOM 4013 HZ2 LYS A 255 4.032 28.681 4.383 1.00 0.00 H +ATOM 4014 HZ3 LYS A 255 5.465 28.086 4.377 1.00 0.00 H +ATOM 4015 N THR A 256 6.932 24.485 -2.905 1.00 0.00 N +ATOM 4016 CA THR A 256 7.257 24.163 -4.279 1.00 0.00 C +ATOM 4017 C THR A 256 5.985 24.073 -5.092 1.00 0.00 C +ATOM 4018 O THR A 256 4.916 23.798 -4.635 1.00 0.00 O +ATOM 4019 CB THR A 256 8.089 22.897 -4.445 1.00 0.00 C +ATOM 4020 CG2 THR A 256 7.414 21.485 -4.302 1.00 0.00 C +ATOM 4021 OG1 THR A 256 8.745 22.842 -5.653 1.00 0.00 O +ATOM 4022 H THR A 256 7.005 23.775 -2.186 1.00 0.00 H +ATOM 4023 HA THR A 256 7.853 24.990 -4.666 1.00 0.00 H +ATOM 4024 HB THR A 256 8.919 22.957 -3.741 1.00 0.00 H +ATOM 4025 HG1 THR A 256 9.376 23.566 -5.671 1.00 0.00 H +ATOM 4026 HG21 THR A 256 6.810 21.295 -5.190 1.00 0.00 H +ATOM 4027 HG22 THR A 256 6.667 21.414 -3.512 1.00 0.00 H +ATOM 4028 HG23 THR A 256 8.128 20.686 -4.101 1.00 0.00 H +ATOM 4029 N ASP A 257 6.128 24.339 -6.349 1.00 0.00 N +ATOM 4030 CA ASP A 257 5.087 24.467 -7.336 1.00 0.00 C +ATOM 4031 C ASP A 257 3.929 23.426 -7.256 1.00 0.00 C +ATOM 4032 O ASP A 257 4.082 22.251 -7.253 1.00 0.00 O +ATOM 4033 CB ASP A 257 5.714 24.424 -8.786 1.00 0.00 C +ATOM 4034 CG ASP A 257 4.851 25.036 -9.852 1.00 0.00 C +ATOM 4035 OD1 ASP A 257 3.652 25.212 -9.646 1.00 0.00 O +ATOM 4036 OD2 ASP A 257 5.344 25.308 -10.994 1.00 0.00 O +ATOM 4037 H ASP A 257 7.031 24.345 -6.808 1.00 0.00 H +ATOM 4038 HA ASP A 257 4.741 25.499 -7.380 1.00 0.00 H +ATOM 4039 HB2 ASP A 257 6.694 24.901 -8.788 1.00 0.00 H +ATOM 4040 HB3 ASP A 257 5.832 23.407 -9.160 1.00 0.00 H +ATOM 4041 N LYS A 258 2.647 23.908 -7.329 1.00 0.00 N +ATOM 4042 CA LYS A 258 1.431 22.993 -7.510 1.00 0.00 C +ATOM 4043 C LYS A 258 1.424 22.141 -8.741 1.00 0.00 C +ATOM 4044 O LYS A 258 0.555 21.240 -8.809 1.00 0.00 O +ATOM 4045 CB LYS A 258 0.117 23.642 -7.291 1.00 0.00 C +ATOM 4046 CG LYS A 258 -0.366 24.646 -8.433 1.00 0.00 C +ATOM 4047 CD LYS A 258 0.601 25.735 -8.642 1.00 0.00 C +ATOM 4048 CE LYS A 258 -0.034 27.035 -9.284 1.00 0.00 C +ATOM 4049 NZ LYS A 258 1.033 27.981 -9.826 1.00 0.00 N +ATOM 4050 H LYS A 258 2.483 24.908 -7.309 1.00 0.00 H +ATOM 4051 HA LYS A 258 1.456 22.256 -6.707 1.00 0.00 H +ATOM 4052 HB2 LYS A 258 -0.687 22.907 -7.248 1.00 0.00 H +ATOM 4053 HB3 LYS A 258 0.189 24.186 -6.349 1.00 0.00 H +ATOM 4054 HG2 LYS A 258 -0.480 24.195 -9.419 1.00 0.00 H +ATOM 4055 HG3 LYS A 258 -1.317 25.007 -8.042 1.00 0.00 H +ATOM 4056 HD2 LYS A 258 1.127 26.104 -7.762 1.00 0.00 H +ATOM 4057 HD3 LYS A 258 1.392 25.335 -9.277 1.00 0.00 H +ATOM 4058 HE2 LYS A 258 -0.651 26.881 -10.169 1.00 0.00 H +ATOM 4059 HE3 LYS A 258 -0.663 27.510 -8.531 1.00 0.00 H +ATOM 4060 HZ1 LYS A 258 1.535 27.564 -10.597 1.00 0.00 H +ATOM 4061 HZ2 LYS A 258 1.664 28.140 -9.053 1.00 0.00 H +ATOM 4062 HZ3 LYS A 258 0.649 28.840 -10.192 1.00 0.00 H +ATOM 4063 N ASP A 259 2.393 22.394 -9.647 1.00 0.00 N +ATOM 4064 CA ASP A 259 2.523 21.508 -10.866 1.00 0.00 C +ATOM 4065 C ASP A 259 3.351 20.202 -10.559 1.00 0.00 C +ATOM 4066 O ASP A 259 3.358 19.280 -11.427 1.00 0.00 O +ATOM 4067 CB ASP A 259 3.172 22.289 -11.993 1.00 0.00 C +ATOM 4068 CG ASP A 259 2.179 23.202 -12.768 1.00 0.00 C +ATOM 4069 OD1 ASP A 259 2.622 24.076 -13.548 1.00 0.00 O +ATOM 4070 OD2 ASP A 259 1.008 23.353 -12.348 1.00 0.00 O +ATOM 4071 H ASP A 259 2.917 23.252 -9.521 1.00 0.00 H +ATOM 4072 HA ASP A 259 1.590 21.120 -11.276 1.00 0.00 H +ATOM 4073 HB2 ASP A 259 3.994 22.923 -11.659 1.00 0.00 H +ATOM 4074 HB3 ASP A 259 3.677 21.610 -12.681 1.00 0.00 H +ATOM 4075 N LEU A 260 4.066 20.129 -9.421 1.00 0.00 N +ATOM 4076 CA LEU A 260 5.045 19.071 -9.175 1.00 0.00 C +ATOM 4077 C LEU A 260 4.604 17.956 -8.140 1.00 0.00 C +ATOM 4078 O LEU A 260 4.638 18.118 -6.938 1.00 0.00 O +ATOM 4079 CB LEU A 260 6.391 19.790 -8.849 1.00 0.00 C +ATOM 4080 CG LEU A 260 7.604 18.838 -8.496 1.00 0.00 C +ATOM 4081 CD1 LEU A 260 8.026 17.961 -9.719 1.00 0.00 C +ATOM 4082 CD2 LEU A 260 8.728 19.761 -8.041 1.00 0.00 C +ATOM 4083 H LEU A 260 4.122 20.867 -8.730 1.00 0.00 H +ATOM 4084 HA LEU A 260 5.169 18.617 -10.158 1.00 0.00 H +ATOM 4085 HB2 LEU A 260 6.784 20.375 -9.681 1.00 0.00 H +ATOM 4086 HB3 LEU A 260 6.244 20.504 -8.039 1.00 0.00 H +ATOM 4087 HG LEU A 260 7.365 18.140 -7.694 1.00 0.00 H +ATOM 4088 HD11 LEU A 260 8.924 17.390 -9.481 1.00 0.00 H +ATOM 4089 HD12 LEU A 260 8.171 18.558 -10.619 1.00 0.00 H +ATOM 4090 HD13 LEU A 260 7.228 17.275 -10.003 1.00 0.00 H +ATOM 4091 HD21 LEU A 260 9.511 19.088 -7.692 1.00 0.00 H +ATOM 4092 HD22 LEU A 260 9.070 20.404 -8.853 1.00 0.00 H +ATOM 4093 HD23 LEU A 260 8.454 20.448 -7.241 1.00 0.00 H +ATOM 4094 N THR A 261 4.292 16.747 -8.664 1.00 0.00 N +ATOM 4095 CA THR A 261 4.041 15.574 -7.743 1.00 0.00 C +ATOM 4096 C THR A 261 5.277 14.695 -7.702 1.00 0.00 C +ATOM 4097 O THR A 261 5.777 14.378 -8.754 1.00 0.00 O +ATOM 4098 CB THR A 261 2.829 14.786 -8.278 1.00 0.00 C +ATOM 4099 CG2 THR A 261 2.572 13.366 -7.795 1.00 0.00 C +ATOM 4100 OG1 THR A 261 1.721 15.670 -8.196 1.00 0.00 O +ATOM 4101 H THR A 261 4.281 16.607 -9.667 1.00 0.00 H +ATOM 4102 HA THR A 261 3.830 15.853 -6.711 1.00 0.00 H +ATOM 4103 HB THR A 261 3.031 14.546 -9.323 1.00 0.00 H +ATOM 4104 HG1 THR A 261 1.964 16.435 -8.723 1.00 0.00 H +ATOM 4105 HG21 THR A 261 1.628 13.055 -8.242 1.00 0.00 H +ATOM 4106 HG22 THR A 261 2.600 13.384 -6.706 1.00 0.00 H +ATOM 4107 HG23 THR A 261 3.305 12.770 -8.338 1.00 0.00 H +ATOM 4108 N ILE A 262 5.779 14.535 -6.458 1.00 0.00 N +ATOM 4109 CA ILE A 262 7.185 14.147 -6.169 1.00 0.00 C +ATOM 4110 C ILE A 262 7.411 13.259 -4.907 1.00 0.00 C +ATOM 4111 O ILE A 262 6.856 13.581 -3.925 1.00 0.00 O +ATOM 4112 CB ILE A 262 8.136 15.418 -6.173 1.00 0.00 C +ATOM 4113 CG1 ILE A 262 9.661 15.035 -6.380 1.00 0.00 C +ATOM 4114 CG2 ILE A 262 7.995 16.213 -4.900 1.00 0.00 C +ATOM 4115 CD1 ILE A 262 10.514 16.257 -6.609 1.00 0.00 C +ATOM 4116 H ILE A 262 5.271 15.078 -5.770 1.00 0.00 H +ATOM 4117 HA ILE A 262 7.497 13.475 -6.969 1.00 0.00 H +ATOM 4118 HB ILE A 262 7.796 15.974 -7.047 1.00 0.00 H +ATOM 4119 HG12 ILE A 262 10.014 14.493 -5.503 1.00 0.00 H +ATOM 4120 HG13 ILE A 262 9.751 14.409 -7.267 1.00 0.00 H +ATOM 4121 HG21 ILE A 262 8.410 15.619 -4.086 1.00 0.00 H +ATOM 4122 HG22 ILE A 262 6.936 16.399 -4.724 1.00 0.00 H +ATOM 4123 HG23 ILE A 262 8.590 17.100 -5.119 1.00 0.00 H +ATOM 4124 HD11 ILE A 262 10.210 16.908 -7.429 1.00 0.00 H +ATOM 4125 HD12 ILE A 262 11.509 15.936 -6.918 1.00 0.00 H +ATOM 4126 HD13 ILE A 262 10.635 16.853 -5.704 1.00 0.00 H +ATOM 4127 N PHE A 263 8.165 12.147 -5.070 1.00 0.00 N +ATOM 4128 CA PHE A 263 8.408 11.100 -4.088 1.00 0.00 C +ATOM 4129 C PHE A 263 9.917 10.966 -3.944 1.00 0.00 C +ATOM 4130 O PHE A 263 10.577 10.818 -4.948 1.00 0.00 O +ATOM 4131 CB PHE A 263 7.802 9.736 -4.568 1.00 0.00 C +ATOM 4132 CG PHE A 263 6.269 9.759 -4.451 1.00 0.00 C +ATOM 4133 CD1 PHE A 263 5.499 10.534 -5.384 1.00 0.00 C +ATOM 4134 CD2 PHE A 263 5.575 9.020 -3.444 1.00 0.00 C +ATOM 4135 CE1 PHE A 263 4.104 10.535 -5.243 1.00 0.00 C +ATOM 4136 CE2 PHE A 263 4.134 9.029 -3.345 1.00 0.00 C +ATOM 4137 CZ PHE A 263 3.483 9.753 -4.291 1.00 0.00 C +ATOM 4138 H PHE A 263 8.405 11.916 -6.027 1.00 0.00 H +ATOM 4139 HA PHE A 263 7.969 11.387 -3.132 1.00 0.00 H +ATOM 4140 HB2 PHE A 263 7.881 9.638 -5.651 1.00 0.00 H +ATOM 4141 HB3 PHE A 263 8.231 8.851 -4.098 1.00 0.00 H +ATOM 4142 HD1 PHE A 263 6.042 11.035 -6.171 1.00 0.00 H +ATOM 4143 HD2 PHE A 263 6.122 8.356 -2.791 1.00 0.00 H +ATOM 4144 HE1 PHE A 263 3.467 11.067 -5.933 1.00 0.00 H +ATOM 4145 HE2 PHE A 263 3.657 8.470 -2.554 1.00 0.00 H +ATOM 4146 HZ PHE A 263 2.407 9.700 -4.205 1.00 0.00 H +ATOM 4147 N VAL A 264 10.364 10.999 -2.669 1.00 0.00 N +ATOM 4148 CA VAL A 264 11.779 10.663 -2.255 1.00 0.00 C +ATOM 4149 C VAL A 264 11.782 9.560 -1.241 1.00 0.00 C +ATOM 4150 O VAL A 264 11.075 9.635 -0.236 1.00 0.00 O +ATOM 4151 CB VAL A 264 12.502 11.918 -1.846 1.00 0.00 C +ATOM 4152 CG1 VAL A 264 14.007 11.611 -1.648 1.00 0.00 C +ATOM 4153 CG2 VAL A 264 12.386 13.134 -2.777 1.00 0.00 C +ATOM 4154 H VAL A 264 9.730 11.071 -1.882 1.00 0.00 H +ATOM 4155 HA VAL A 264 12.103 10.266 -3.217 1.00 0.00 H +ATOM 4156 HB VAL A 264 12.160 12.202 -0.851 1.00 0.00 H +ATOM 4157 HG11 VAL A 264 14.239 10.954 -0.810 1.00 0.00 H +ATOM 4158 HG12 VAL A 264 14.465 11.245 -2.567 1.00 0.00 H +ATOM 4159 HG13 VAL A 264 14.554 12.499 -1.330 1.00 0.00 H +ATOM 4160 HG21 VAL A 264 12.906 13.017 -3.727 1.00 0.00 H +ATOM 4161 HG22 VAL A 264 12.836 13.980 -2.256 1.00 0.00 H +ATOM 4162 HG23 VAL A 264 11.318 13.329 -2.870 1.00 0.00 H +ATOM 4163 N GLY A 265 12.523 8.503 -1.496 1.00 0.00 N +ATOM 4164 CA GLY A 265 12.654 7.427 -0.441 1.00 0.00 C +ATOM 4165 C GLY A 265 14.070 6.951 -0.361 1.00 0.00 C +ATOM 4166 O GLY A 265 14.989 7.342 -1.081 1.00 0.00 O +ATOM 4167 H GLY A 265 13.152 8.502 -2.289 1.00 0.00 H +ATOM 4168 HA2 GLY A 265 12.534 7.894 0.536 1.00 0.00 H +ATOM 4169 HA3 GLY A 265 11.919 6.643 -0.622 1.00 0.00 H +ATOM 4170 N PHE A 266 14.268 5.949 0.521 1.00 0.00 N +ATOM 4171 CA PHE A 266 15.606 5.425 0.729 1.00 0.00 C +ATOM 4172 C PHE A 266 15.679 3.892 0.821 1.00 0.00 C +ATOM 4173 O PHE A 266 14.754 3.200 1.206 1.00 0.00 O +ATOM 4174 CB PHE A 266 16.273 5.996 2.002 1.00 0.00 C +ATOM 4175 CG PHE A 266 16.246 7.464 2.103 1.00 0.00 C +ATOM 4176 CD1 PHE A 266 15.077 8.102 2.531 1.00 0.00 C +ATOM 4177 CD2 PHE A 266 17.420 8.216 1.811 1.00 0.00 C +ATOM 4178 CE1 PHE A 266 15.016 9.490 2.668 1.00 0.00 C +ATOM 4179 CE2 PHE A 266 17.335 9.667 1.949 1.00 0.00 C +ATOM 4180 CZ PHE A 266 16.162 10.300 2.346 1.00 0.00 C +ATOM 4181 H PHE A 266 13.436 5.744 1.060 1.00 0.00 H +ATOM 4182 HA PHE A 266 16.222 5.661 -0.138 1.00 0.00 H +ATOM 4183 HB2 PHE A 266 15.735 5.491 2.805 1.00 0.00 H +ATOM 4184 HB3 PHE A 266 17.264 5.577 2.173 1.00 0.00 H +ATOM 4185 HD1 PHE A 266 14.165 7.617 2.848 1.00 0.00 H +ATOM 4186 HD2 PHE A 266 18.381 7.745 1.662 1.00 0.00 H +ATOM 4187 HE1 PHE A 266 14.105 9.959 3.009 1.00 0.00 H +ATOM 4188 HE2 PHE A 266 18.189 10.306 1.784 1.00 0.00 H +ATOM 4189 HZ PHE A 266 16.114 11.375 2.436 1.00 0.00 H +ATOM 4190 N ARG A 267 16.834 3.278 0.406 1.00 0.00 N +ATOM 4191 CA ARG A 267 17.013 1.796 0.358 1.00 0.00 C +ATOM 4192 C ARG A 267 18.506 1.453 0.506 1.00 0.00 C +ATOM 4193 O ARG A 267 19.336 2.299 0.224 1.00 0.00 O +ATOM 4194 CB ARG A 267 16.547 1.296 -0.976 1.00 0.00 C +ATOM 4195 CG ARG A 267 15.933 -0.154 -0.969 1.00 0.00 C +ATOM 4196 CD ARG A 267 14.882 -0.250 -2.073 1.00 0.00 C +ATOM 4197 NE ARG A 267 14.395 -1.646 -2.216 1.00 0.00 N +ATOM 4198 CZ ARG A 267 13.542 -2.097 -3.063 1.00 0.00 C +ATOM 4199 NH1 ARG A 267 13.063 -1.431 -4.052 1.00 0.00 N +ATOM 4200 NH2 ARG A 267 13.300 -3.346 -3.006 1.00 0.00 N +ATOM 4201 H ARG A 267 17.569 3.872 0.041 1.00 0.00 H +ATOM 4202 HA ARG A 267 16.449 1.417 1.209 1.00 0.00 H +ATOM 4203 HB2 ARG A 267 15.682 1.904 -1.240 1.00 0.00 H +ATOM 4204 HB3 ARG A 267 17.257 1.496 -1.779 1.00 0.00 H +ATOM 4205 HG2 ARG A 267 16.762 -0.849 -1.102 1.00 0.00 H +ATOM 4206 HG3 ARG A 267 15.437 -0.288 -0.008 1.00 0.00 H +ATOM 4207 HD2 ARG A 267 14.040 0.399 -1.829 1.00 0.00 H +ATOM 4208 HD3 ARG A 267 15.264 -0.046 -3.073 1.00 0.00 H +ATOM 4209 HE ARG A 267 14.898 -2.353 -1.699 1.00 0.00 H +ATOM 4210 HH11 ARG A 267 13.147 -0.429 -4.139 1.00 0.00 H +ATOM 4211 HH12 ARG A 267 12.401 -1.812 -4.713 1.00 0.00 H +ATOM 4212 HH21 ARG A 267 13.861 -3.791 -2.294 1.00 0.00 H +ATOM 4213 HH22 ARG A 267 12.538 -3.709 -3.562 1.00 0.00 H +ATOM 4214 N THR A 268 18.888 0.243 0.807 1.00 0.00 N +ATOM 4215 CA THR A 268 20.327 -0.219 0.852 1.00 0.00 C +ATOM 4216 C THR A 268 20.816 -1.089 -0.339 1.00 0.00 C +ATOM 4217 O THR A 268 19.989 -1.726 -1.023 1.00 0.00 O +ATOM 4218 CB THR A 268 20.662 -0.842 2.142 1.00 0.00 C +ATOM 4219 CG2 THR A 268 20.517 -0.054 3.432 1.00 0.00 C +ATOM 4220 OG1 THR A 268 19.853 -1.962 2.204 1.00 0.00 O +ATOM 4221 H THR A 268 18.122 -0.318 1.161 1.00 0.00 H +ATOM 4222 HA THR A 268 20.996 0.640 0.806 1.00 0.00 H +ATOM 4223 HB THR A 268 21.678 -1.233 2.197 1.00 0.00 H +ATOM 4224 HG1 THR A 268 20.047 -2.412 3.029 1.00 0.00 H +ATOM 4225 HG21 THR A 268 20.453 -0.706 4.303 1.00 0.00 H +ATOM 4226 HG22 THR A 268 19.622 0.555 3.305 1.00 0.00 H +ATOM 4227 HG23 THR A 268 21.424 0.541 3.542 1.00 0.00 H +ATOM 4228 N THR A 269 22.111 -1.046 -0.660 1.00 0.00 N +ATOM 4229 CA THR A 269 22.836 -1.713 -1.744 1.00 0.00 C +ATOM 4230 C THR A 269 24.222 -2.015 -1.405 1.00 0.00 C +ATOM 4231 O THR A 269 24.712 -1.750 -0.312 1.00 0.00 O +ATOM 4232 CB THR A 269 22.654 -0.765 -3.012 1.00 0.00 C +ATOM 4233 CG2 THR A 269 23.375 0.557 -2.976 1.00 0.00 C +ATOM 4234 OG1 THR A 269 22.969 -1.537 -4.171 1.00 0.00 O +ATOM 4235 H THR A 269 22.740 -0.440 -0.147 1.00 0.00 H +ATOM 4236 HA THR A 269 22.372 -2.684 -1.920 1.00 0.00 H +ATOM 4237 HB THR A 269 21.599 -0.541 -3.170 1.00 0.00 H +ATOM 4238 HG1 THR A 269 22.487 -1.079 -4.864 1.00 0.00 H +ATOM 4239 HG21 THR A 269 24.399 0.413 -2.630 1.00 0.00 H +ATOM 4240 HG22 THR A 269 22.890 1.209 -2.248 1.00 0.00 H +ATOM 4241 HG23 THR A 269 23.285 0.955 -3.987 1.00 0.00 H +ATOM 4242 N SER A 270 25.003 -2.609 -2.327 1.00 0.00 N +ATOM 4243 CA SER A 270 26.411 -2.956 -2.073 1.00 0.00 C +ATOM 4244 C SER A 270 27.224 -1.607 -2.065 1.00 0.00 C +ATOM 4245 O SER A 270 26.916 -0.697 -2.821 1.00 0.00 O +ATOM 4246 CB SER A 270 26.898 -4.063 -3.070 1.00 0.00 C +ATOM 4247 OG SER A 270 28.338 -4.204 -2.920 1.00 0.00 O +ATOM 4248 H SER A 270 24.674 -2.523 -3.281 1.00 0.00 H +ATOM 4249 HA SER A 270 26.452 -3.427 -1.091 1.00 0.00 H +ATOM 4250 HB2 SER A 270 26.322 -4.987 -3.006 1.00 0.00 H +ATOM 4251 HB3 SER A 270 26.901 -3.556 -4.034 1.00 0.00 H +ATOM 4252 HG SER A 270 28.633 -4.490 -2.053 1.00 0.00 H +ATOM 4253 N SER A 271 28.338 -1.589 -1.339 1.00 0.00 N +ATOM 4254 CA SER A 271 29.290 -0.489 -1.147 1.00 0.00 C +ATOM 4255 C SER A 271 30.426 -0.681 -2.102 1.00 0.00 C +ATOM 4256 O SER A 271 30.584 -1.685 -2.740 1.00 0.00 O +ATOM 4257 CB SER A 271 29.875 -0.570 0.301 1.00 0.00 C +ATOM 4258 OG SER A 271 30.559 -1.755 0.671 1.00 0.00 O +ATOM 4259 H SER A 271 28.532 -2.520 -0.991 1.00 0.00 H +ATOM 4260 HA SER A 271 28.780 0.466 -1.275 1.00 0.00 H +ATOM 4261 HB2 SER A 271 30.650 0.145 0.576 1.00 0.00 H +ATOM 4262 HB3 SER A 271 29.098 -0.430 1.052 1.00 0.00 H +ATOM 4263 HG SER A 271 29.984 -2.520 0.599 1.00 0.00 H +ATOM 4264 N THR A 272 31.180 0.390 -2.386 1.00 0.00 N +ATOM 4265 CA THR A 272 32.231 0.510 -3.426 1.00 0.00 C +ATOM 4266 C THR A 272 33.535 1.048 -2.793 1.00 0.00 C +ATOM 4267 O THR A 272 34.154 1.952 -3.273 1.00 0.00 O +ATOM 4268 CB THR A 272 31.711 1.334 -4.569 1.00 0.00 C +ATOM 4269 CG2 THR A 272 30.542 0.834 -5.407 1.00 0.00 C +ATOM 4270 OG1 THR A 272 31.372 2.652 -4.116 1.00 0.00 O +ATOM 4271 H THR A 272 30.921 1.263 -1.942 1.00 0.00 H +ATOM 4272 HA THR A 272 32.466 -0.463 -3.858 1.00 0.00 H +ATOM 4273 HB THR A 272 32.527 1.371 -5.290 1.00 0.00 H +ATOM 4274 HG1 THR A 272 32.213 3.013 -3.826 1.00 0.00 H +ATOM 4275 HG21 THR A 272 30.319 1.526 -6.220 1.00 0.00 H +ATOM 4276 HG22 THR A 272 29.650 1.027 -4.811 1.00 0.00 H +ATOM 4277 HG23 THR A 272 30.663 -0.184 -5.777 1.00 0.00 H +ATOM 4278 N ASP A 273 33.967 0.521 -1.676 1.00 0.00 N +ATOM 4279 CA ASP A 273 35.188 0.854 -0.971 1.00 0.00 C +ATOM 4280 C ASP A 273 36.353 0.349 -1.884 1.00 0.00 C +ATOM 4281 O ASP A 273 36.380 -0.731 -2.501 1.00 0.00 O +ATOM 4282 CB ASP A 273 35.388 0.301 0.406 1.00 0.00 C +ATOM 4283 CG ASP A 273 34.509 1.047 1.374 1.00 0.00 C +ATOM 4284 OD1 ASP A 273 33.898 2.083 1.089 1.00 0.00 O +ATOM 4285 OD2 ASP A 273 34.227 0.419 2.451 1.00 0.00 O +ATOM 4286 H ASP A 273 33.595 -0.382 -1.409 1.00 0.00 H +ATOM 4287 HA ASP A 273 35.372 1.926 -0.887 1.00 0.00 H +ATOM 4288 HB2 ASP A 273 34.972 -0.704 0.326 1.00 0.00 H +ATOM 4289 HB3 ASP A 273 36.444 0.388 0.663 1.00 0.00 H +ATOM 4290 N GLU A 274 37.426 1.149 -1.943 1.00 0.00 N +ATOM 4291 CA GLU A 274 38.820 0.837 -2.388 1.00 0.00 C +ATOM 4292 C GLU A 274 39.408 -0.397 -1.728 1.00 0.00 C +ATOM 4293 O GLU A 274 40.346 -0.967 -2.270 1.00 0.00 O +ATOM 4294 CB GLU A 274 39.726 2.079 -2.331 1.00 0.00 C +ATOM 4295 CG GLU A 274 40.108 2.576 -0.874 1.00 0.00 C +ATOM 4296 CD GLU A 274 38.917 3.298 -0.158 1.00 0.00 C +ATOM 4297 OE1 GLU A 274 37.844 3.683 -0.787 1.00 0.00 O +ATOM 4298 OE2 GLU A 274 39.244 3.681 0.984 1.00 0.00 O +ATOM 4299 H GLU A 274 37.363 2.004 -1.404 1.00 0.00 H +ATOM 4300 HA GLU A 274 38.667 0.475 -3.405 1.00 0.00 H +ATOM 4301 HB2 GLU A 274 40.677 1.830 -2.802 1.00 0.00 H +ATOM 4302 HB3 GLU A 274 39.297 2.874 -2.939 1.00 0.00 H +ATOM 4303 HG2 GLU A 274 40.376 1.723 -0.251 1.00 0.00 H +ATOM 4304 HG3 GLU A 274 40.990 3.217 -0.878 1.00 0.00 H +ATOM 4305 N GLU A 275 38.921 -0.779 -0.566 1.00 0.00 N +ATOM 4306 CA GLU A 275 39.432 -1.841 0.280 1.00 0.00 C +ATOM 4307 C GLU A 275 38.785 -3.164 -0.018 1.00 0.00 C +ATOM 4308 O GLU A 275 39.175 -4.190 0.547 1.00 0.00 O +ATOM 4309 CB GLU A 275 39.223 -1.413 1.773 1.00 0.00 C +ATOM 4310 CG GLU A 275 40.400 -2.014 2.612 1.00 0.00 C +ATOM 4311 CD GLU A 275 41.723 -1.301 2.556 1.00 0.00 C +ATOM 4312 OE1 GLU A 275 42.362 -1.257 1.497 1.00 0.00 O +ATOM 4313 OE2 GLU A 275 42.153 -0.906 3.661 1.00 0.00 O +ATOM 4314 H GLU A 275 38.006 -0.394 -0.364 1.00 0.00 H +ATOM 4315 HA GLU A 275 40.463 -1.932 -0.059 1.00 0.00 H +ATOM 4316 HB2 GLU A 275 39.207 -0.325 1.832 1.00 0.00 H +ATOM 4317 HB3 GLU A 275 38.249 -1.748 2.130 1.00 0.00 H +ATOM 4318 HG2 GLU A 275 39.927 -2.032 3.593 1.00 0.00 H +ATOM 4319 HG3 GLU A 275 40.556 -3.060 2.347 1.00 0.00 H +ATOM 4320 N GLY A 276 37.664 -3.222 -0.775 1.00 0.00 N +ATOM 4321 CA GLY A 276 36.991 -4.432 -1.238 1.00 0.00 C +ATOM 4322 C GLY A 276 36.051 -5.117 -0.345 1.00 0.00 C +ATOM 4323 O GLY A 276 35.296 -5.889 -0.899 1.00 0.00 O +ATOM 4324 H GLY A 276 37.380 -2.326 -1.152 1.00 0.00 H +ATOM 4325 HA2 GLY A 276 36.307 -4.056 -1.998 1.00 0.00 H +ATOM 4326 HA3 GLY A 276 37.701 -5.100 -1.724 1.00 0.00 H +ATOM 4327 N ASN A 277 36.214 -4.802 0.971 1.00 0.00 N +ATOM 4328 CA ASN A 277 35.361 -5.403 1.968 1.00 0.00 C +ATOM 4329 C ASN A 277 33.912 -4.905 1.909 1.00 0.00 C +ATOM 4330 O ASN A 277 33.699 -3.740 1.767 1.00 0.00 O +ATOM 4331 CB ASN A 277 36.025 -5.296 3.332 1.00 0.00 C +ATOM 4332 CG ASN A 277 37.352 -6.058 3.338 1.00 0.00 C +ATOM 4333 ND2 ASN A 277 37.433 -7.263 2.817 1.00 0.00 N +ATOM 4334 OD1 ASN A 277 38.396 -5.453 3.558 1.00 0.00 O +ATOM 4335 H ASN A 277 37.113 -4.402 1.212 1.00 0.00 H +ATOM 4336 HA ASN A 277 35.392 -6.457 1.693 1.00 0.00 H +ATOM 4337 HB2 ASN A 277 36.164 -4.221 3.453 1.00 0.00 H +ATOM 4338 HB3 ASN A 277 35.356 -5.826 4.010 1.00 0.00 H +ATOM 4339 HD21 ASN A 277 36.565 -7.753 2.634 1.00 0.00 H +ATOM 4340 HD22 ASN A 277 38.321 -7.749 2.855 1.00 0.00 H +ATOM 4341 N GLU A 278 32.860 -5.757 2.069 1.00 0.00 N +ATOM 4342 CA GLU A 278 31.471 -5.342 2.181 1.00 0.00 C +ATOM 4343 C GLU A 278 31.075 -4.907 3.569 1.00 0.00 C +ATOM 4344 O GLU A 278 31.464 -5.453 4.607 1.00 0.00 O +ATOM 4345 CB GLU A 278 30.539 -6.409 1.555 1.00 0.00 C +ATOM 4346 CG GLU A 278 29.126 -6.019 1.212 1.00 0.00 C +ATOM 4347 CD GLU A 278 29.149 -4.779 0.326 1.00 0.00 C +ATOM 4348 OE1 GLU A 278 29.539 -4.833 -0.846 1.00 0.00 O +ATOM 4349 OE2 GLU A 278 28.816 -3.690 0.856 1.00 0.00 O +ATOM 4350 H GLU A 278 33.136 -6.695 2.333 1.00 0.00 H +ATOM 4351 HA GLU A 278 31.245 -4.495 1.532 1.00 0.00 H +ATOM 4352 HB2 GLU A 278 30.951 -6.742 0.602 1.00 0.00 H +ATOM 4353 HB3 GLU A 278 30.617 -7.249 2.245 1.00 0.00 H +ATOM 4354 HG2 GLU A 278 28.682 -6.847 0.660 1.00 0.00 H +ATOM 4355 HG3 GLU A 278 28.602 -5.887 2.158 1.00 0.00 H +ATOM 4356 N ARG A 279 30.266 -3.855 3.526 1.00 0.00 N +ATOM 4357 CA ARG A 279 29.683 -3.159 4.734 1.00 0.00 C +ATOM 4358 C ARG A 279 28.295 -2.547 4.626 1.00 0.00 C +ATOM 4359 O ARG A 279 27.831 -2.068 5.660 1.00 0.00 O +ATOM 4360 CB ARG A 279 30.717 -2.091 5.167 1.00 0.00 C +ATOM 4361 CG ARG A 279 30.753 -0.914 4.193 1.00 0.00 C +ATOM 4362 CD ARG A 279 31.435 0.348 4.696 1.00 0.00 C +ATOM 4363 NE ARG A 279 31.832 1.163 3.535 1.00 0.00 N +ATOM 4364 CZ ARG A 279 31.036 1.921 2.844 1.00 0.00 C +ATOM 4365 NH1 ARG A 279 29.907 2.368 3.281 1.00 0.00 N +ATOM 4366 NH2 ARG A 279 31.411 2.437 1.679 1.00 0.00 N +ATOM 4367 H ARG A 279 30.052 -3.555 2.582 1.00 0.00 H +ATOM 4368 HA ARG A 279 29.649 -3.887 5.544 1.00 0.00 H +ATOM 4369 HB2 ARG A 279 30.309 -1.785 6.130 1.00 0.00 H +ATOM 4370 HB3 ARG A 279 31.692 -2.433 5.514 1.00 0.00 H +ATOM 4371 HG2 ARG A 279 31.381 -1.259 3.372 1.00 0.00 H +ATOM 4372 HG3 ARG A 279 29.790 -0.598 3.792 1.00 0.00 H +ATOM 4373 HD2 ARG A 279 30.888 0.927 5.440 1.00 0.00 H +ATOM 4374 HD3 ARG A 279 32.320 0.012 5.235 1.00 0.00 H +ATOM 4375 HE ARG A 279 32.676 0.859 3.070 1.00 0.00 H +ATOM 4376 HH11 ARG A 279 29.674 2.111 4.229 1.00 0.00 H +ATOM 4377 HH12 ARG A 279 29.337 2.834 2.589 1.00 0.00 H +ATOM 4378 HH21 ARG A 279 32.318 2.143 1.345 1.00 0.00 H +ATOM 4379 HH22 ARG A 279 30.776 3.137 1.322 1.00 0.00 H +ATOM 4380 N ILE A 280 27.759 -2.471 3.397 1.00 0.00 N +ATOM 4381 CA ILE A 280 26.374 -1.955 3.114 1.00 0.00 C +ATOM 4382 C ILE A 280 26.279 -0.437 3.202 1.00 0.00 C +ATOM 4383 O ILE A 280 26.811 0.272 4.063 1.00 0.00 O +ATOM 4384 CB ILE A 280 25.274 -2.762 3.887 1.00 0.00 C +ATOM 4385 CG1 ILE A 280 25.378 -4.251 3.574 1.00 0.00 C +ATOM 4386 CG2 ILE A 280 23.786 -2.207 3.668 1.00 0.00 C +ATOM 4387 CD1 ILE A 280 25.316 -4.873 2.120 1.00 0.00 C +ATOM 4388 H ILE A 280 28.090 -3.232 2.817 1.00 0.00 H +ATOM 4389 HA ILE A 280 26.193 -2.175 2.062 1.00 0.00 H +ATOM 4390 HB ILE A 280 25.384 -2.764 4.971 1.00 0.00 H +ATOM 4391 HG12 ILE A 280 26.303 -4.660 3.980 1.00 0.00 H +ATOM 4392 HG13 ILE A 280 24.611 -4.742 4.171 1.00 0.00 H +ATOM 4393 HG21 ILE A 280 23.172 -2.677 4.437 1.00 0.00 H +ATOM 4394 HG22 ILE A 280 23.433 -2.462 2.669 1.00 0.00 H +ATOM 4395 HG23 ILE A 280 23.747 -1.122 3.762 1.00 0.00 H +ATOM 4396 HD11 ILE A 280 24.388 -4.716 1.571 1.00 0.00 H +ATOM 4397 HD12 ILE A 280 25.565 -5.934 2.117 1.00 0.00 H +ATOM 4398 HD13 ILE A 280 26.077 -4.397 1.502 1.00 0.00 H +ATOM 4399 N SER A 281 25.562 0.107 2.203 1.00 0.00 N +ATOM 4400 CA SER A 281 25.535 1.492 1.784 1.00 0.00 C +ATOM 4401 C SER A 281 24.124 1.877 1.315 1.00 0.00 C +ATOM 4402 O SER A 281 23.450 1.071 0.727 1.00 0.00 O +ATOM 4403 CB SER A 281 26.491 1.549 0.554 1.00 0.00 C +ATOM 4404 OG SER A 281 26.457 2.892 0.010 1.00 0.00 O +ATOM 4405 H SER A 281 25.077 -0.528 1.580 1.00 0.00 H +ATOM 4406 HA SER A 281 25.830 2.282 2.474 1.00 0.00 H +ATOM 4407 HB2 SER A 281 27.489 1.198 0.820 1.00 0.00 H +ATOM 4408 HB3 SER A 281 26.058 0.781 -0.087 1.00 0.00 H +ATOM 4409 HG SER A 281 27.254 3.258 0.402 1.00 0.00 H +ATOM 4410 N ILE A 282 23.692 3.077 1.708 1.00 0.00 N +ATOM 4411 CA ILE A 282 22.285 3.490 1.427 1.00 0.00 C +ATOM 4412 C ILE A 282 22.244 4.126 -0.004 1.00 0.00 C +ATOM 4413 O ILE A 282 23.071 4.883 -0.520 1.00 0.00 O +ATOM 4414 CB ILE A 282 21.847 4.603 2.471 1.00 0.00 C +ATOM 4415 CG1 ILE A 282 21.780 4.103 3.949 1.00 0.00 C +ATOM 4416 CG2 ILE A 282 20.462 5.228 2.150 1.00 0.00 C +ATOM 4417 CD1 ILE A 282 22.256 5.126 5.073 1.00 0.00 C +ATOM 4418 H ILE A 282 24.365 3.648 2.204 1.00 0.00 H +ATOM 4419 HA ILE A 282 21.569 2.669 1.409 1.00 0.00 H +ATOM 4420 HB ILE A 282 22.635 5.351 2.379 1.00 0.00 H +ATOM 4421 HG12 ILE A 282 20.800 3.706 4.211 1.00 0.00 H +ATOM 4422 HG13 ILE A 282 22.390 3.202 4.024 1.00 0.00 H +ATOM 4423 HG21 ILE A 282 20.459 5.708 1.171 1.00 0.00 H +ATOM 4424 HG22 ILE A 282 20.159 5.963 2.896 1.00 0.00 H +ATOM 4425 HG23 ILE A 282 19.665 4.485 2.171 1.00 0.00 H +ATOM 4426 HD11 ILE A 282 21.768 6.099 5.018 1.00 0.00 H +ATOM 4427 HD12 ILE A 282 23.326 5.335 5.035 1.00 0.00 H +ATOM 4428 HD13 ILE A 282 21.925 4.738 6.036 1.00 0.00 H +ATOM 4429 N LEU A 283 21.203 3.898 -0.738 1.00 0.00 N +ATOM 4430 CA LEU A 283 20.811 4.628 -1.916 1.00 0.00 C +ATOM 4431 C LEU A 283 19.640 5.550 -1.551 1.00 0.00 C +ATOM 4432 O LEU A 283 18.741 5.246 -0.744 1.00 0.00 O +ATOM 4433 CB LEU A 283 20.534 3.681 -3.039 1.00 0.00 C +ATOM 4434 CG LEU A 283 20.661 4.229 -4.509 1.00 0.00 C +ATOM 4435 CD1 LEU A 283 22.141 4.298 -4.885 1.00 0.00 C +ATOM 4436 CD2 LEU A 283 19.873 3.315 -5.444 1.00 0.00 C +ATOM 4437 H LEU A 283 20.468 3.330 -0.335 1.00 0.00 H +ATOM 4438 HA LEU A 283 21.531 5.409 -2.160 1.00 0.00 H +ATOM 4439 HB2 LEU A 283 21.192 2.816 -2.971 1.00 0.00 H +ATOM 4440 HB3 LEU A 283 19.527 3.328 -2.813 1.00 0.00 H +ATOM 4441 HG LEU A 283 20.381 5.282 -4.503 1.00 0.00 H +ATOM 4442 HD11 LEU A 283 22.488 3.275 -5.032 1.00 0.00 H +ATOM 4443 HD12 LEU A 283 22.790 4.882 -4.233 1.00 0.00 H +ATOM 4444 HD13 LEU A 283 22.238 4.747 -5.873 1.00 0.00 H +ATOM 4445 HD21 LEU A 283 18.784 3.321 -5.392 1.00 0.00 H +ATOM 4446 HD22 LEU A 283 20.230 3.326 -6.474 1.00 0.00 H +ATOM 4447 HD23 LEU A 283 20.045 2.274 -5.172 1.00 0.00 H +ATOM 4448 N THR A 284 19.564 6.706 -2.170 1.00 0.00 N +ATOM 4449 CA THR A 284 18.358 7.579 -2.232 1.00 0.00 C +ATOM 4450 C THR A 284 17.663 7.460 -3.576 1.00 0.00 C +ATOM 4451 O THR A 284 18.336 7.466 -4.556 1.00 0.00 O +ATOM 4452 CB THR A 284 18.703 9.087 -1.919 1.00 0.00 C +ATOM 4453 CG2 THR A 284 17.414 9.884 -1.931 1.00 0.00 C +ATOM 4454 OG1 THR A 284 19.399 9.237 -0.690 1.00 0.00 O +ATOM 4455 H THR A 284 20.398 6.891 -2.715 1.00 0.00 H +ATOM 4456 HA THR A 284 17.612 7.415 -1.454 1.00 0.00 H +ATOM 4457 HB THR A 284 19.360 9.439 -2.714 1.00 0.00 H +ATOM 4458 HG1 THR A 284 18.781 9.078 0.027 1.00 0.00 H +ATOM 4459 HG21 THR A 284 16.974 9.936 -2.927 1.00 0.00 H +ATOM 4460 HG22 THR A 284 17.552 10.902 -1.568 1.00 0.00 H +ATOM 4461 HG23 THR A 284 16.714 9.419 -1.236 1.00 0.00 H +ATOM 4462 N ILE A 285 16.320 7.456 -3.565 1.00 0.00 N +ATOM 4463 CA ILE A 285 15.587 7.158 -4.709 1.00 0.00 C +ATOM 4464 C ILE A 285 14.590 8.283 -5.043 1.00 0.00 C +ATOM 4465 O ILE A 285 13.868 8.612 -4.118 1.00 0.00 O +ATOM 4466 CB ILE A 285 14.899 5.738 -4.541 1.00 0.00 C +ATOM 4467 CG1 ILE A 285 15.973 4.655 -4.671 1.00 0.00 C +ATOM 4468 CG2 ILE A 285 13.746 5.552 -5.578 1.00 0.00 C +ATOM 4469 CD1 ILE A 285 16.072 3.742 -3.433 1.00 0.00 C +ATOM 4470 H ILE A 285 15.871 7.571 -2.665 1.00 0.00 H +ATOM 4471 HA ILE A 285 16.248 7.110 -5.575 1.00 0.00 H +ATOM 4472 HB ILE A 285 14.429 5.803 -3.560 1.00 0.00 H +ATOM 4473 HG12 ILE A 285 15.906 4.081 -5.596 1.00 0.00 H +ATOM 4474 HG13 ILE A 285 16.955 5.108 -4.805 1.00 0.00 H +ATOM 4475 HG21 ILE A 285 14.133 5.565 -6.597 1.00 0.00 H +ATOM 4476 HG22 ILE A 285 12.971 6.313 -5.487 1.00 0.00 H +ATOM 4477 HG23 ILE A 285 13.330 4.579 -5.317 1.00 0.00 H +ATOM 4478 HD11 ILE A 285 15.098 3.256 -3.367 1.00 0.00 H +ATOM 4479 HD12 ILE A 285 16.260 4.325 -2.531 1.00 0.00 H +ATOM 4480 HD13 ILE A 285 16.761 2.904 -3.534 1.00 0.00 H +ATOM 4481 N VAL A 286 14.423 8.714 -6.269 1.00 0.00 N +ATOM 4482 CA VAL A 286 13.494 9.813 -6.654 1.00 0.00 C +ATOM 4483 C VAL A 286 12.459 9.284 -7.675 1.00 0.00 C +ATOM 4484 O VAL A 286 12.872 8.640 -8.581 1.00 0.00 O +ATOM 4485 CB VAL A 286 14.137 11.106 -7.180 1.00 0.00 C +ATOM 4486 CG1 VAL A 286 13.181 12.327 -7.475 1.00 0.00 C +ATOM 4487 CG2 VAL A 286 15.126 11.627 -6.118 1.00 0.00 C +ATOM 4488 H VAL A 286 14.912 8.278 -7.042 1.00 0.00 H +ATOM 4489 HA VAL A 286 12.957 10.107 -5.752 1.00 0.00 H +ATOM 4490 HB VAL A 286 14.466 10.978 -8.211 1.00 0.00 H +ATOM 4491 HG11 VAL A 286 12.274 11.967 -7.959 1.00 0.00 H +ATOM 4492 HG12 VAL A 286 12.841 12.791 -6.549 1.00 0.00 H +ATOM 4493 HG13 VAL A 286 13.709 13.116 -8.010 1.00 0.00 H +ATOM 4494 HG21 VAL A 286 15.682 12.537 -6.343 1.00 0.00 H +ATOM 4495 HG22 VAL A 286 15.845 10.852 -5.853 1.00 0.00 H +ATOM 4496 HG23 VAL A 286 14.656 11.935 -5.183 1.00 0.00 H +ATOM 4497 N SER A 287 11.156 9.637 -7.602 1.00 0.00 N +ATOM 4498 CA SER A 287 10.191 9.382 -8.732 1.00 0.00 C +ATOM 4499 C SER A 287 9.142 10.483 -8.787 1.00 0.00 C +ATOM 4500 O SER A 287 8.759 10.967 -7.740 1.00 0.00 O +ATOM 4501 CB SER A 287 9.695 7.947 -8.667 1.00 0.00 C +ATOM 4502 OG SER A 287 9.017 7.650 -7.515 1.00 0.00 O +ATOM 4503 H SER A 287 10.763 9.990 -6.738 1.00 0.00 H +ATOM 4504 HA SER A 287 10.720 9.581 -9.664 1.00 0.00 H +ATOM 4505 HB2 SER A 287 9.041 7.752 -9.517 1.00 0.00 H +ATOM 4506 HB3 SER A 287 10.525 7.240 -8.671 1.00 0.00 H +ATOM 4507 HG SER A 287 9.599 7.551 -6.758 1.00 0.00 H +ATOM 4508 N ALA A 288 8.638 10.875 -9.964 1.00 0.00 N +ATOM 4509 CA ALA A 288 7.781 12.155 -10.116 1.00 0.00 C +ATOM 4510 C ALA A 288 6.865 12.093 -11.346 1.00 0.00 C +ATOM 4511 O ALA A 288 7.195 11.437 -12.278 1.00 0.00 O +ATOM 4512 CB ALA A 288 8.680 13.399 -9.995 1.00 0.00 C +ATOM 4513 H ALA A 288 9.088 10.524 -10.801 1.00 0.00 H +ATOM 4514 HA ALA A 288 7.122 12.087 -9.251 1.00 0.00 H +ATOM 4515 HB1 ALA A 288 8.119 14.334 -10.017 1.00 0.00 H +ATOM 4516 HB2 ALA A 288 9.503 13.347 -10.707 1.00 0.00 H +ATOM 4517 HB3 ALA A 288 9.094 13.385 -8.987 1.00 0.00 H +ATOM 4518 N THR A 289 5.930 13.005 -11.356 1.00 0.00 N +ATOM 4519 CA THR A 289 5.198 13.486 -12.528 1.00 0.00 C +ATOM 4520 C THR A 289 4.976 15.058 -12.344 1.00 0.00 C +ATOM 4521 O THR A 289 4.558 15.446 -11.313 1.00 0.00 O +ATOM 4522 CB THR A 289 3.805 12.868 -12.440 1.00 0.00 C +ATOM 4523 CG2 THR A 289 2.999 13.170 -13.718 1.00 0.00 C +ATOM 4524 OG1 THR A 289 3.801 11.464 -12.574 1.00 0.00 O +ATOM 4525 H THR A 289 5.912 13.747 -10.667 1.00 0.00 H +ATOM 4526 HA THR A 289 5.831 13.259 -13.386 1.00 0.00 H +ATOM 4527 HB THR A 289 3.245 13.183 -11.560 1.00 0.00 H +ATOM 4528 HG1 THR A 289 4.048 11.016 -11.761 1.00 0.00 H +ATOM 4529 HG21 THR A 289 2.105 12.557 -13.825 1.00 0.00 H +ATOM 4530 HG22 THR A 289 3.620 13.091 -14.610 1.00 0.00 H +ATOM 4531 HG23 THR A 289 2.707 14.220 -13.699 1.00 0.00 H +ATOM 4532 N PHE A 290 5.340 15.833 -13.327 1.00 0.00 N +ATOM 4533 CA PHE A 290 5.106 17.322 -13.315 1.00 0.00 C +ATOM 4534 C PHE A 290 4.048 17.697 -14.402 1.00 0.00 C +ATOM 4535 O PHE A 290 4.039 17.224 -15.539 1.00 0.00 O +ATOM 4536 CB PHE A 290 6.452 18.069 -13.571 1.00 0.00 C +ATOM 4537 CG PHE A 290 6.491 19.491 -13.876 1.00 0.00 C +ATOM 4538 CD1 PHE A 290 6.324 20.463 -12.930 1.00 0.00 C +ATOM 4539 CD2 PHE A 290 6.761 19.911 -15.207 1.00 0.00 C +ATOM 4540 CE1 PHE A 290 6.481 21.814 -13.177 1.00 0.00 C +ATOM 4541 CE2 PHE A 290 6.831 21.277 -15.544 1.00 0.00 C +ATOM 4542 CZ PHE A 290 6.747 22.232 -14.507 1.00 0.00 C +ATOM 4543 H PHE A 290 5.730 15.385 -14.147 1.00 0.00 H +ATOM 4544 HA PHE A 290 4.671 17.564 -12.346 1.00 0.00 H +ATOM 4545 HB2 PHE A 290 7.144 17.834 -12.762 1.00 0.00 H +ATOM 4546 HB3 PHE A 290 6.837 17.566 -14.458 1.00 0.00 H +ATOM 4547 HD1 PHE A 290 6.102 20.055 -11.956 1.00 0.00 H +ATOM 4548 HD2 PHE A 290 6.972 19.136 -15.929 1.00 0.00 H +ATOM 4549 HE1 PHE A 290 6.188 22.530 -12.424 1.00 0.00 H +ATOM 4550 HE2 PHE A 290 7.023 21.606 -16.555 1.00 0.00 H +ATOM 4551 HZ PHE A 290 6.913 23.281 -14.700 1.00 0.00 H +ATOM 4552 N HID A 291 3.199 18.631 -14.086 1.00 0.00 N +ATOM 4553 CA HID A 291 2.209 19.029 -15.023 1.00 0.00 C +ATOM 4554 C HID A 291 2.678 20.173 -15.967 1.00 0.00 C +ATOM 4555 O HID A 291 2.211 21.270 -15.994 1.00 0.00 O +ATOM 4556 CB HID A 291 0.899 19.452 -14.387 1.00 0.00 C +ATOM 4557 CG HID A 291 0.281 18.409 -13.502 1.00 0.00 C +ATOM 4558 CD2 HID A 291 -0.690 17.532 -13.787 1.00 0.00 C +ATOM 4559 ND1 HID A 291 0.619 18.173 -12.202 1.00 0.00 N +ATOM 4560 CE1 HID A 291 -0.190 17.231 -11.682 1.00 0.00 C +ATOM 4561 NE2 HID A 291 -0.983 16.797 -12.624 1.00 0.00 N +ATOM 4562 H HID A 291 3.303 19.068 -13.178 1.00 0.00 H +ATOM 4563 HA HID A 291 1.926 18.212 -15.687 1.00 0.00 H +ATOM 4564 HB2 HID A 291 1.024 20.275 -13.683 1.00 0.00 H +ATOM 4565 HB3 HID A 291 0.214 19.664 -15.208 1.00 0.00 H +ATOM 4566 HD1 HID A 291 1.464 18.489 -11.748 1.00 0.00 H +ATOM 4567 HD2 HID A 291 -1.143 17.406 -14.759 1.00 0.00 H +ATOM 4568 HE1 HID A 291 -0.226 16.845 -10.674 1.00 0.00 H +ATOM 4569 N GLY A 292 3.541 19.767 -16.877 1.00 0.00 N +ATOM 4570 CA GLY A 292 4.056 20.569 -17.965 1.00 0.00 C +ATOM 4571 C GLY A 292 5.146 19.793 -18.773 1.00 0.00 C +ATOM 4572 O GLY A 292 5.552 18.764 -18.289 1.00 0.00 O +ATOM 4573 H GLY A 292 3.915 18.841 -16.704 1.00 0.00 H +ATOM 4574 HA2 GLY A 292 3.205 20.858 -18.581 1.00 0.00 H +ATOM 4575 HA3 GLY A 292 4.460 21.494 -17.553 1.00 0.00 H +ATOM 4576 N SER A 293 5.597 20.463 -19.875 1.00 0.00 N +ATOM 4577 CA SER A 293 6.600 19.976 -20.836 1.00 0.00 C +ATOM 4578 C SER A 293 8.037 19.878 -20.187 1.00 0.00 C +ATOM 4579 O SER A 293 8.404 20.476 -19.202 1.00 0.00 O +ATOM 4580 CB SER A 293 6.663 20.782 -22.125 1.00 0.00 C +ATOM 4581 OG SER A 293 5.467 20.725 -22.885 1.00 0.00 O +ATOM 4582 H SER A 293 5.156 21.370 -19.970 1.00 0.00 H +ATOM 4583 HA SER A 293 6.289 19.003 -21.216 1.00 0.00 H +ATOM 4584 HB2 SER A 293 6.706 21.841 -21.869 1.00 0.00 H +ATOM 4585 HB3 SER A 293 7.505 20.482 -22.748 1.00 0.00 H +ATOM 4586 HG SER A 293 5.471 19.866 -23.314 1.00 0.00 H +ATOM 4587 N LYS A 294 8.930 19.039 -20.744 1.00 0.00 N +ATOM 4588 CA LYS A 294 10.179 18.607 -20.133 1.00 0.00 C +ATOM 4589 C LYS A 294 11.194 19.754 -19.946 1.00 0.00 C +ATOM 4590 O LYS A 294 11.761 19.932 -18.901 1.00 0.00 O +ATOM 4591 CB LYS A 294 10.648 17.444 -21.036 1.00 0.00 C +ATOM 4592 CG LYS A 294 12.042 16.903 -20.731 1.00 0.00 C +ATOM 4593 CD LYS A 294 12.342 15.779 -21.756 1.00 0.00 C +ATOM 4594 CE LYS A 294 13.810 15.509 -21.805 1.00 0.00 C +ATOM 4595 NZ LYS A 294 13.929 14.036 -22.186 1.00 0.00 N +ATOM 4596 H LYS A 294 8.711 18.711 -21.677 1.00 0.00 H +ATOM 4597 HA LYS A 294 9.965 18.275 -19.117 1.00 0.00 H +ATOM 4598 HB2 LYS A 294 10.067 16.529 -20.922 1.00 0.00 H +ATOM 4599 HB3 LYS A 294 10.661 17.852 -22.047 1.00 0.00 H +ATOM 4600 HG2 LYS A 294 12.843 17.641 -20.778 1.00 0.00 H +ATOM 4601 HG3 LYS A 294 11.945 16.506 -19.720 1.00 0.00 H +ATOM 4602 HD2 LYS A 294 11.856 14.890 -21.354 1.00 0.00 H +ATOM 4603 HD3 LYS A 294 12.022 16.137 -22.734 1.00 0.00 H +ATOM 4604 HE2 LYS A 294 14.376 16.184 -22.446 1.00 0.00 H +ATOM 4605 HE3 LYS A 294 14.191 15.731 -20.808 1.00 0.00 H +ATOM 4606 HZ1 LYS A 294 13.667 13.928 -23.155 1.00 0.00 H +ATOM 4607 HZ2 LYS A 294 13.464 13.342 -21.617 1.00 0.00 H +ATOM 4608 HZ3 LYS A 294 14.897 13.755 -22.234 1.00 0.00 H +ATOM 4609 N ASP A 295 11.067 20.770 -20.895 1.00 0.00 N +ATOM 4610 CA ASP A 295 11.807 22.011 -20.722 1.00 0.00 C +ATOM 4611 C ASP A 295 11.355 22.892 -19.600 1.00 0.00 C +ATOM 4612 O ASP A 295 12.180 23.407 -18.824 1.00 0.00 O +ATOM 4613 CB ASP A 295 11.721 22.660 -22.115 1.00 0.00 C +ATOM 4614 CG ASP A 295 10.385 23.245 -22.469 1.00 0.00 C +ATOM 4615 OD1 ASP A 295 9.368 22.572 -22.271 1.00 0.00 O +ATOM 4616 OD2 ASP A 295 10.294 24.447 -22.897 1.00 0.00 O +ATOM 4617 H ASP A 295 10.411 20.643 -21.657 1.00 0.00 H +ATOM 4618 HA ASP A 295 12.850 21.748 -20.542 1.00 0.00 H +ATOM 4619 HB2 ASP A 295 12.511 23.411 -22.103 1.00 0.00 H +ATOM 4620 HB3 ASP A 295 12.048 21.919 -22.844 1.00 0.00 H +ATOM 4621 N ARG A 296 10.045 22.791 -19.309 1.00 0.00 N +ATOM 4622 CA ARG A 296 9.434 23.512 -18.198 1.00 0.00 C +ATOM 4623 C ARG A 296 9.771 22.823 -16.924 1.00 0.00 C +ATOM 4624 O ARG A 296 9.847 23.479 -15.891 1.00 0.00 O +ATOM 4625 CB ARG A 296 7.912 23.738 -18.390 1.00 0.00 C +ATOM 4626 CG ARG A 296 7.399 24.550 -19.570 1.00 0.00 C +ATOM 4627 CD ARG A 296 8.036 25.943 -19.618 1.00 0.00 C +ATOM 4628 NE ARG A 296 9.101 26.011 -20.630 1.00 0.00 N +ATOM 4629 CZ ARG A 296 10.152 26.852 -20.709 1.00 0.00 C +ATOM 4630 NH1 ARG A 296 10.501 27.789 -19.775 1.00 0.00 N +ATOM 4631 NH2 ARG A 296 10.953 26.744 -21.733 1.00 0.00 N +ATOM 4632 H ARG A 296 9.451 22.479 -20.068 1.00 0.00 H +ATOM 4633 HA ARG A 296 9.856 24.516 -18.247 1.00 0.00 H +ATOM 4634 HB2 ARG A 296 7.427 22.764 -18.325 1.00 0.00 H +ATOM 4635 HB3 ARG A 296 7.617 24.308 -17.509 1.00 0.00 H +ATOM 4636 HG2 ARG A 296 7.632 23.999 -20.481 1.00 0.00 H +ATOM 4637 HG3 ARG A 296 6.346 24.832 -19.545 1.00 0.00 H +ATOM 4638 HD2 ARG A 296 7.260 26.648 -19.917 1.00 0.00 H +ATOM 4639 HD3 ARG A 296 8.283 26.295 -18.617 1.00 0.00 H +ATOM 4640 HE ARG A 296 9.068 25.327 -21.372 1.00 0.00 H +ATOM 4641 HH11 ARG A 296 10.027 27.818 -18.883 1.00 0.00 H +ATOM 4642 HH12 ARG A 296 11.309 28.383 -19.895 1.00 0.00 H +ATOM 4643 HH21 ARG A 296 10.958 25.970 -22.382 1.00 0.00 H +ATOM 4644 HH22 ARG A 296 11.662 27.449 -21.874 1.00 0.00 H +ATOM 4645 N LEU A 297 10.015 21.456 -16.974 1.00 0.00 N +ATOM 4646 CA LEU A 297 10.550 20.791 -15.768 1.00 0.00 C +ATOM 4647 C LEU A 297 12.021 21.149 -15.534 1.00 0.00 C +ATOM 4648 O LEU A 297 12.550 21.337 -14.462 1.00 0.00 O +ATOM 4649 CB LEU A 297 10.417 19.301 -15.950 1.00 0.00 C +ATOM 4650 CG LEU A 297 11.010 18.543 -14.783 1.00 0.00 C +ATOM 4651 CD1 LEU A 297 10.319 18.897 -13.485 1.00 0.00 C +ATOM 4652 CD2 LEU A 297 10.930 17.052 -15.219 1.00 0.00 C +ATOM 4653 H LEU A 297 9.805 20.928 -17.812 1.00 0.00 H +ATOM 4654 HA LEU A 297 10.063 21.162 -14.867 1.00 0.00 H +ATOM 4655 HB2 LEU A 297 9.333 19.190 -15.924 1.00 0.00 H +ATOM 4656 HB3 LEU A 297 10.848 19.048 -16.918 1.00 0.00 H +ATOM 4657 HG LEU A 297 12.094 18.663 -14.777 1.00 0.00 H +ATOM 4658 HD11 LEU A 297 9.261 18.687 -13.643 1.00 0.00 H +ATOM 4659 HD12 LEU A 297 10.639 19.866 -13.099 1.00 0.00 H +ATOM 4660 HD13 LEU A 297 10.665 18.231 -12.695 1.00 0.00 H +ATOM 4661 HD21 LEU A 297 11.319 16.394 -14.442 1.00 0.00 H +ATOM 4662 HD22 LEU A 297 9.912 16.785 -15.503 1.00 0.00 H +ATOM 4663 HD23 LEU A 297 11.595 16.911 -16.070 1.00 0.00 H +ATOM 4664 N LEU A 298 12.795 21.046 -16.647 1.00 0.00 N +ATOM 4665 CA LEU A 298 14.206 21.097 -16.618 1.00 0.00 C +ATOM 4666 C LEU A 298 14.572 22.561 -16.163 1.00 0.00 C +ATOM 4667 O LEU A 298 15.487 22.675 -15.362 1.00 0.00 O +ATOM 4668 CB LEU A 298 14.835 20.666 -17.948 1.00 0.00 C +ATOM 4669 CG LEU A 298 14.754 19.116 -18.187 1.00 0.00 C +ATOM 4670 CD1 LEU A 298 15.009 18.811 -19.662 1.00 0.00 C +ATOM 4671 CD2 LEU A 298 15.926 18.307 -17.525 1.00 0.00 C +ATOM 4672 H LEU A 298 12.302 20.795 -17.496 1.00 0.00 H +ATOM 4673 HA LEU A 298 14.488 20.492 -15.756 1.00 0.00 H +ATOM 4674 HB2 LEU A 298 14.379 21.267 -18.735 1.00 0.00 H +ATOM 4675 HB3 LEU A 298 15.853 21.040 -17.836 1.00 0.00 H +ATOM 4676 HG LEU A 298 13.781 18.708 -17.915 1.00 0.00 H +ATOM 4677 HD11 LEU A 298 16.075 19.009 -19.781 1.00 0.00 H +ATOM 4678 HD12 LEU A 298 14.555 19.471 -20.401 1.00 0.00 H +ATOM 4679 HD13 LEU A 298 14.897 17.740 -19.828 1.00 0.00 H +ATOM 4680 HD21 LEU A 298 16.911 18.711 -17.761 1.00 0.00 H +ATOM 4681 HD22 LEU A 298 15.820 18.085 -16.463 1.00 0.00 H +ATOM 4682 HD23 LEU A 298 15.895 17.271 -17.863 1.00 0.00 H +ATOM 4683 N GLN A 299 13.871 23.574 -16.529 1.00 0.00 N +ATOM 4684 CA GLN A 299 14.066 24.995 -16.133 1.00 0.00 C +ATOM 4685 C GLN A 299 13.481 25.313 -14.724 1.00 0.00 C +ATOM 4686 O GLN A 299 14.048 26.228 -14.073 1.00 0.00 O +ATOM 4687 CB GLN A 299 13.544 25.956 -17.186 1.00 0.00 C +ATOM 4688 CG GLN A 299 14.353 26.001 -18.486 1.00 0.00 C +ATOM 4689 CD GLN A 299 15.847 26.069 -18.426 1.00 0.00 C +ATOM 4690 NE2 GLN A 299 16.431 25.570 -19.545 1.00 0.00 N +ATOM 4691 OE1 GLN A 299 16.558 26.511 -17.520 1.00 0.00 O +ATOM 4692 H GLN A 299 13.150 23.370 -17.211 1.00 0.00 H +ATOM 4693 HA GLN A 299 15.138 25.109 -15.975 1.00 0.00 H +ATOM 4694 HB2 GLN A 299 12.519 25.717 -17.471 1.00 0.00 H +ATOM 4695 HB3 GLN A 299 13.479 26.950 -16.743 1.00 0.00 H +ATOM 4696 HG2 GLN A 299 14.080 25.139 -19.095 1.00 0.00 H +ATOM 4697 HG3 GLN A 299 13.975 26.859 -19.041 1.00 0.00 H +ATOM 4698 HE21 GLN A 299 17.401 25.859 -19.596 1.00 0.00 H +ATOM 4699 HE22 GLN A 299 15.882 25.233 -20.326 1.00 0.00 H +ATOM 4700 N LEU A 300 12.504 24.507 -14.227 1.00 0.00 N +ATOM 4701 CA LEU A 300 12.227 24.459 -12.809 1.00 0.00 C +ATOM 4702 C LEU A 300 13.434 23.931 -11.913 1.00 0.00 C +ATOM 4703 O LEU A 300 13.845 24.692 -11.043 1.00 0.00 O +ATOM 4704 CB LEU A 300 10.853 23.617 -12.568 1.00 0.00 C +ATOM 4705 CG LEU A 300 10.512 23.482 -11.086 1.00 0.00 C +ATOM 4706 CD1 LEU A 300 10.436 24.819 -10.369 1.00 0.00 C +ATOM 4707 CD2 LEU A 300 9.243 22.758 -10.922 1.00 0.00 C +ATOM 4708 H LEU A 300 12.183 23.760 -14.831 1.00 0.00 H +ATOM 4709 HA LEU A 300 11.958 25.447 -12.436 1.00 0.00 H +ATOM 4710 HB2 LEU A 300 10.049 24.246 -12.950 1.00 0.00 H +ATOM 4711 HB3 LEU A 300 10.892 22.589 -12.929 1.00 0.00 H +ATOM 4712 HG LEU A 300 11.345 23.024 -10.554 1.00 0.00 H +ATOM 4713 HD11 LEU A 300 9.691 25.544 -10.697 1.00 0.00 H +ATOM 4714 HD12 LEU A 300 11.436 25.253 -10.383 1.00 0.00 H +ATOM 4715 HD13 LEU A 300 10.106 24.623 -9.349 1.00 0.00 H +ATOM 4716 HD21 LEU A 300 9.108 21.993 -11.686 1.00 0.00 H +ATOM 4717 HD22 LEU A 300 9.005 22.318 -9.954 1.00 0.00 H +ATOM 4718 HD23 LEU A 300 8.422 23.433 -11.161 1.00 0.00 H +ATOM 4719 N VAL A 301 13.865 22.646 -12.110 1.00 0.00 N +ATOM 4720 CA VAL A 301 14.910 21.928 -11.307 1.00 0.00 C +ATOM 4721 C VAL A 301 16.280 22.719 -11.409 1.00 0.00 C +ATOM 4722 O VAL A 301 17.081 22.664 -10.446 1.00 0.00 O +ATOM 4723 CB VAL A 301 14.946 20.482 -11.787 1.00 0.00 C +ATOM 4724 CG1 VAL A 301 15.959 19.482 -11.155 1.00 0.00 C +ATOM 4725 CG2 VAL A 301 13.621 19.851 -11.465 1.00 0.00 C +ATOM 4726 H VAL A 301 13.413 22.139 -12.862 1.00 0.00 H +ATOM 4727 HA VAL A 301 14.613 22.140 -10.280 1.00 0.00 H +ATOM 4728 HB VAL A 301 15.083 20.561 -12.866 1.00 0.00 H +ATOM 4729 HG11 VAL A 301 16.164 18.692 -11.879 1.00 0.00 H +ATOM 4730 HG12 VAL A 301 16.879 20.033 -10.958 1.00 0.00 H +ATOM 4731 HG13 VAL A 301 15.556 19.013 -10.258 1.00 0.00 H +ATOM 4732 HG21 VAL A 301 13.332 20.164 -10.461 1.00 0.00 H +ATOM 4733 HG22 VAL A 301 13.654 18.783 -11.680 1.00 0.00 H +ATOM 4734 HG23 VAL A 301 12.816 20.160 -12.132 1.00 0.00 H +ATOM 4735 N GLN A 302 16.498 23.545 -12.429 1.00 0.00 N +ATOM 4736 CA GLN A 302 17.711 24.423 -12.483 1.00 0.00 C +ATOM 4737 C GLN A 302 17.726 25.522 -11.382 1.00 0.00 C +ATOM 4738 O GLN A 302 18.791 25.926 -10.991 1.00 0.00 O +ATOM 4739 CB GLN A 302 17.866 24.998 -13.853 1.00 0.00 C +ATOM 4740 CG GLN A 302 18.392 24.032 -14.903 1.00 0.00 C +ATOM 4741 CD GLN A 302 19.896 23.841 -14.907 1.00 0.00 C +ATOM 4742 NE2 GLN A 302 20.392 22.696 -15.213 1.00 0.00 N +ATOM 4743 OE1 GLN A 302 20.669 24.687 -14.512 1.00 0.00 O +ATOM 4744 H GLN A 302 15.841 23.673 -13.190 1.00 0.00 H +ATOM 4745 HA GLN A 302 18.573 23.802 -12.236 1.00 0.00 H +ATOM 4746 HB2 GLN A 302 16.909 25.381 -14.207 1.00 0.00 H +ATOM 4747 HB3 GLN A 302 18.526 25.863 -13.801 1.00 0.00 H +ATOM 4748 HG2 GLN A 302 17.891 23.071 -14.792 1.00 0.00 H +ATOM 4749 HG3 GLN A 302 18.199 24.397 -15.912 1.00 0.00 H +ATOM 4750 HE21 GLN A 302 21.400 22.654 -15.126 1.00 0.00 H +ATOM 4751 HE22 GLN A 302 19.802 21.923 -15.496 1.00 0.00 H +ATOM 4752 N LYS A 303 16.543 26.003 -10.938 1.00 0.00 N +ATOM 4753 CA LYS A 303 16.397 26.845 -9.778 1.00 0.00 C +ATOM 4754 C LYS A 303 15.983 26.114 -8.522 1.00 0.00 C +ATOM 4755 O LYS A 303 16.501 26.417 -7.470 1.00 0.00 O +ATOM 4756 CB LYS A 303 15.512 28.028 -10.035 1.00 0.00 C +ATOM 4757 CG LYS A 303 14.056 27.810 -10.248 1.00 0.00 C +ATOM 4758 CD LYS A 303 13.244 29.031 -10.429 1.00 0.00 C +ATOM 4759 CE LYS A 303 11.752 28.743 -10.358 1.00 0.00 C +ATOM 4760 NZ LYS A 303 10.959 29.864 -10.869 1.00 0.00 N +ATOM 4761 H LYS A 303 15.688 25.663 -11.362 1.00 0.00 H +ATOM 4762 HA LYS A 303 17.369 27.306 -9.606 1.00 0.00 H +ATOM 4763 HB2 LYS A 303 15.480 28.724 -9.197 1.00 0.00 H +ATOM 4764 HB3 LYS A 303 15.789 28.543 -10.955 1.00 0.00 H +ATOM 4765 HG2 LYS A 303 13.850 27.227 -11.146 1.00 0.00 H +ATOM 4766 HG3 LYS A 303 13.630 27.262 -9.408 1.00 0.00 H +ATOM 4767 HD2 LYS A 303 13.459 29.721 -9.613 1.00 0.00 H +ATOM 4768 HD3 LYS A 303 13.464 29.555 -11.359 1.00 0.00 H +ATOM 4769 HE2 LYS A 303 11.547 27.867 -10.974 1.00 0.00 H +ATOM 4770 HE3 LYS A 303 11.425 28.371 -9.387 1.00 0.00 H +ATOM 4771 HZ1 LYS A 303 11.150 30.037 -11.846 1.00 0.00 H +ATOM 4772 HZ2 LYS A 303 11.092 30.617 -10.210 1.00 0.00 H +ATOM 4773 HZ3 LYS A 303 9.989 29.592 -10.945 1.00 0.00 H +ATOM 4774 N GLU A 304 15.148 25.092 -8.528 1.00 0.00 N +ATOM 4775 CA GLU A 304 14.485 24.408 -7.415 1.00 0.00 C +ATOM 4776 C GLU A 304 15.202 23.122 -6.835 1.00 0.00 C +ATOM 4777 O GLU A 304 15.241 23.010 -5.628 1.00 0.00 O +ATOM 4778 CB GLU A 304 13.037 24.125 -7.930 1.00 0.00 C +ATOM 4779 CG GLU A 304 12.221 23.527 -6.745 1.00 0.00 C +ATOM 4780 CD GLU A 304 11.777 24.584 -5.842 1.00 0.00 C +ATOM 4781 OE1 GLU A 304 10.580 24.971 -5.753 1.00 0.00 O +ATOM 4782 OE2 GLU A 304 12.612 25.052 -5.028 1.00 0.00 O +ATOM 4783 H GLU A 304 14.686 24.899 -9.409 1.00 0.00 H +ATOM 4784 HA GLU A 304 14.395 25.243 -6.721 1.00 0.00 H +ATOM 4785 HB2 GLU A 304 12.597 25.068 -8.256 1.00 0.00 H +ATOM 4786 HB3 GLU A 304 13.167 23.377 -8.712 1.00 0.00 H +ATOM 4787 HG2 GLU A 304 11.338 23.112 -7.231 1.00 0.00 H +ATOM 4788 HG3 GLU A 304 12.769 22.779 -6.172 1.00 0.00 H +ATOM 4789 N PHE A 305 15.940 22.261 -7.690 1.00 0.00 N +ATOM 4790 CA PHE A 305 16.739 21.207 -7.110 1.00 0.00 C +ATOM 4791 C PHE A 305 18.182 20.954 -7.858 1.00 0.00 C +ATOM 4792 O PHE A 305 18.506 19.887 -8.269 1.00 0.00 O +ATOM 4793 CB PHE A 305 15.996 19.935 -6.957 1.00 0.00 C +ATOM 4794 CG PHE A 305 14.635 19.827 -6.283 1.00 0.00 C +ATOM 4795 CD1 PHE A 305 14.532 20.071 -4.918 1.00 0.00 C +ATOM 4796 CD2 PHE A 305 13.476 19.607 -6.972 1.00 0.00 C +ATOM 4797 CE1 PHE A 305 13.315 19.972 -4.256 1.00 0.00 C +ATOM 4798 CE2 PHE A 305 12.195 19.505 -6.375 1.00 0.00 C +ATOM 4799 CZ PHE A 305 12.148 19.664 -4.976 1.00 0.00 C +ATOM 4800 H PHE A 305 16.066 22.589 -8.640 1.00 0.00 H +ATOM 4801 HA PHE A 305 16.962 21.542 -6.097 1.00 0.00 H +ATOM 4802 HB2 PHE A 305 15.874 19.492 -7.946 1.00 0.00 H +ATOM 4803 HB3 PHE A 305 16.653 19.119 -6.659 1.00 0.00 H +ATOM 4804 HD1 PHE A 305 15.416 20.102 -4.298 1.00 0.00 H +ATOM 4805 HD2 PHE A 305 13.577 19.395 -8.027 1.00 0.00 H +ATOM 4806 HE1 PHE A 305 13.254 20.260 -3.217 1.00 0.00 H +ATOM 4807 HE2 PHE A 305 11.329 19.354 -7.002 1.00 0.00 H +ATOM 4808 HZ PHE A 305 11.134 19.663 -4.605 1.00 0.00 H +ATOM 4809 N PRO A 306 19.045 21.961 -8.111 1.00 0.00 N +ATOM 4810 CA PRO A 306 20.254 21.855 -8.927 1.00 0.00 C +ATOM 4811 C PRO A 306 21.311 20.883 -8.418 1.00 0.00 C +ATOM 4812 O PRO A 306 22.177 20.482 -9.162 1.00 0.00 O +ATOM 4813 CB PRO A 306 20.751 23.264 -9.147 1.00 0.00 C +ATOM 4814 CG PRO A 306 20.267 23.938 -7.859 1.00 0.00 C +ATOM 4815 CD PRO A 306 18.911 23.270 -7.595 1.00 0.00 C +ATOM 4816 HA PRO A 306 19.983 21.517 -9.927 1.00 0.00 H +ATOM 4817 HB2 PRO A 306 21.811 23.350 -9.386 1.00 0.00 H +ATOM 4818 HB3 PRO A 306 20.115 23.616 -9.959 1.00 0.00 H +ATOM 4819 HG2 PRO A 306 20.978 23.773 -7.050 1.00 0.00 H +ATOM 4820 HG3 PRO A 306 20.124 25.017 -7.798 1.00 0.00 H +ATOM 4821 HD2 PRO A 306 18.650 23.257 -6.529 1.00 0.00 H +ATOM 4822 HD3 PRO A 306 18.170 23.887 -8.118 1.00 0.00 H +ATOM 4823 N ASP A 307 21.272 20.453 -7.150 1.00 0.00 N +ATOM 4824 CA ASP A 307 21.975 19.383 -6.518 1.00 0.00 C +ATOM 4825 C ASP A 307 21.551 17.945 -7.022 1.00 0.00 C +ATOM 4826 O ASP A 307 22.252 16.958 -7.046 1.00 0.00 O +ATOM 4827 CB ASP A 307 21.797 19.513 -4.962 1.00 0.00 C +ATOM 4828 CG ASP A 307 22.507 20.806 -4.486 1.00 0.00 C +ATOM 4829 OD1 ASP A 307 23.504 21.197 -5.164 1.00 0.00 O +ATOM 4830 OD2 ASP A 307 22.046 21.466 -3.577 1.00 0.00 O +ATOM 4831 H ASP A 307 20.566 20.955 -6.625 1.00 0.00 H +ATOM 4832 HA ASP A 307 23.035 19.441 -6.766 1.00 0.00 H +ATOM 4833 HB2 ASP A 307 20.729 19.483 -4.749 1.00 0.00 H +ATOM 4834 HB3 ASP A 307 22.284 18.656 -4.497 1.00 0.00 H +ATOM 4835 N LEU A 308 20.326 17.710 -7.629 1.00 0.00 N +ATOM 4836 CA LEU A 308 19.865 16.474 -8.180 1.00 0.00 C +ATOM 4837 C LEU A 308 20.574 16.160 -9.525 1.00 0.00 C +ATOM 4838 O LEU A 308 20.842 14.960 -9.812 1.00 0.00 O +ATOM 4839 CB LEU A 308 18.373 16.483 -8.256 1.00 0.00 C +ATOM 4840 CG LEU A 308 17.841 15.225 -8.868 1.00 0.00 C +ATOM 4841 CD1 LEU A 308 18.315 14.049 -8.014 1.00 0.00 C +ATOM 4842 CD2 LEU A 308 16.346 15.360 -9.006 1.00 0.00 C +ATOM 4843 H LEU A 308 19.609 18.423 -7.704 1.00 0.00 H +ATOM 4844 HA LEU A 308 20.165 15.806 -7.373 1.00 0.00 H +ATOM 4845 HB2 LEU A 308 18.032 16.607 -7.228 1.00 0.00 H +ATOM 4846 HB3 LEU A 308 18.061 17.331 -8.865 1.00 0.00 H +ATOM 4847 HG LEU A 308 18.113 15.110 -9.917 1.00 0.00 H +ATOM 4848 HD11 LEU A 308 19.401 13.967 -7.977 1.00 0.00 H +ATOM 4849 HD12 LEU A 308 17.955 13.130 -8.477 1.00 0.00 H +ATOM 4850 HD13 LEU A 308 17.815 14.171 -7.053 1.00 0.00 H +ATOM 4851 HD21 LEU A 308 16.151 16.272 -9.570 1.00 0.00 H +ATOM 4852 HD22 LEU A 308 16.050 14.482 -9.580 1.00 0.00 H +ATOM 4853 HD23 LEU A 308 15.824 15.636 -8.089 1.00 0.00 H +ATOM 4854 N GLY A 309 20.904 17.181 -10.298 1.00 0.00 N +ATOM 4855 CA GLY A 309 21.557 17.163 -11.628 1.00 0.00 C +ATOM 4856 C GLY A 309 20.703 16.411 -12.611 1.00 0.00 C +ATOM 4857 O GLY A 309 21.108 15.342 -13.099 1.00 0.00 O +ATOM 4858 H GLY A 309 20.665 18.067 -9.868 1.00 0.00 H +ATOM 4859 HA2 GLY A 309 21.847 18.184 -11.875 1.00 0.00 H +ATOM 4860 HA3 GLY A 309 22.552 16.719 -11.608 1.00 0.00 H +ATOM 4861 N LEU A 310 19.474 16.806 -12.838 1.00 0.00 N +ATOM 4862 CA LEU A 310 18.535 15.976 -13.605 1.00 0.00 C +ATOM 4863 C LEU A 310 18.675 16.141 -15.082 1.00 0.00 C +ATOM 4864 O LEU A 310 18.826 17.254 -15.583 1.00 0.00 O +ATOM 4865 CB LEU A 310 17.077 16.286 -13.040 1.00 0.00 C +ATOM 4866 CG LEU A 310 15.940 15.474 -13.649 1.00 0.00 C +ATOM 4867 CD1 LEU A 310 15.791 14.133 -12.902 1.00 0.00 C +ATOM 4868 CD2 LEU A 310 14.615 16.235 -13.592 1.00 0.00 C +ATOM 4869 H LEU A 310 19.207 17.732 -12.525 1.00 0.00 H +ATOM 4870 HA LEU A 310 18.684 14.942 -13.295 1.00 0.00 H +ATOM 4871 HB2 LEU A 310 17.125 16.247 -11.952 1.00 0.00 H +ATOM 4872 HB3 LEU A 310 16.919 17.314 -13.366 1.00 0.00 H +ATOM 4873 HG LEU A 310 16.142 15.317 -14.708 1.00 0.00 H +ATOM 4874 HD11 LEU A 310 16.776 13.667 -12.881 1.00 0.00 H +ATOM 4875 HD12 LEU A 310 15.127 13.509 -13.500 1.00 0.00 H +ATOM 4876 HD13 LEU A 310 15.390 14.344 -11.910 1.00 0.00 H +ATOM 4877 HD21 LEU A 310 13.834 15.584 -13.985 1.00 0.00 H +ATOM 4878 HD22 LEU A 310 14.335 16.632 -12.616 1.00 0.00 H +ATOM 4879 HD23 LEU A 310 14.649 17.156 -14.173 1.00 0.00 H +ATOM 4880 N VAL A 311 18.663 15.037 -15.790 1.00 0.00 N +ATOM 4881 CA VAL A 311 18.955 15.028 -17.320 1.00 0.00 C +ATOM 4882 C VAL A 311 17.734 14.504 -18.119 1.00 0.00 C +ATOM 4883 O VAL A 311 16.970 13.745 -17.588 1.00 0.00 O +ATOM 4884 CB VAL A 311 20.230 14.194 -17.641 1.00 0.00 C +ATOM 4885 CG1 VAL A 311 21.380 14.886 -16.964 1.00 0.00 C +ATOM 4886 CG2 VAL A 311 20.069 12.760 -17.058 1.00 0.00 C +ATOM 4887 H VAL A 311 18.473 14.164 -15.313 1.00 0.00 H +ATOM 4888 HA VAL A 311 19.149 16.028 -17.709 1.00 0.00 H +ATOM 4889 HB VAL A 311 20.438 14.158 -18.710 1.00 0.00 H +ATOM 4890 HG11 VAL A 311 21.292 15.897 -17.362 1.00 0.00 H +ATOM 4891 HG12 VAL A 311 21.328 14.799 -15.878 1.00 0.00 H +ATOM 4892 HG13 VAL A 311 22.305 14.549 -17.431 1.00 0.00 H +ATOM 4893 HG21 VAL A 311 19.305 12.241 -17.637 1.00 0.00 H +ATOM 4894 HG22 VAL A 311 19.574 12.798 -16.088 1.00 0.00 H +ATOM 4895 HG23 VAL A 311 21.014 12.217 -17.084 1.00 0.00 H +ATOM 4896 N SER A 312 17.740 14.677 -19.436 1.00 0.00 N +ATOM 4897 CA SER A 312 16.901 14.030 -20.496 1.00 0.00 C +ATOM 4898 C SER A 312 16.656 12.571 -20.431 1.00 0.00 C +ATOM 4899 O SER A 312 15.529 12.071 -20.732 1.00 0.00 O +ATOM 4900 CB SER A 312 17.596 14.446 -21.784 1.00 0.00 C +ATOM 4901 OG SER A 312 16.727 14.069 -22.853 1.00 0.00 O +ATOM 4902 H SER A 312 18.460 15.303 -19.775 1.00 0.00 H +ATOM 4903 HA SER A 312 15.923 14.496 -20.377 1.00 0.00 H +ATOM 4904 HB2 SER A 312 17.773 15.521 -21.803 1.00 0.00 H +ATOM 4905 HB3 SER A 312 18.551 13.943 -21.942 1.00 0.00 H +ATOM 4906 HG SER A 312 17.276 13.932 -23.628 1.00 0.00 H +ATOM 4907 N GLU A 313 17.689 11.826 -20.079 1.00 0.00 N +ATOM 4908 CA GLU A 313 17.833 10.356 -19.929 1.00 0.00 C +ATOM 4909 C GLU A 313 17.060 9.790 -18.711 1.00 0.00 C +ATOM 4910 O GLU A 313 16.520 8.681 -18.640 1.00 0.00 O +ATOM 4911 CB GLU A 313 19.319 9.941 -19.738 1.00 0.00 C +ATOM 4912 CG GLU A 313 20.432 10.592 -20.553 1.00 0.00 C +ATOM 4913 CD GLU A 313 20.270 10.362 -22.053 1.00 0.00 C +ATOM 4914 OE1 GLU A 313 20.827 11.234 -22.748 1.00 0.00 O +ATOM 4915 OE2 GLU A 313 19.800 9.307 -22.470 1.00 0.00 O +ATOM 4916 H GLU A 313 18.533 12.351 -19.886 1.00 0.00 H +ATOM 4917 HA GLU A 313 17.388 9.890 -20.808 1.00 0.00 H +ATOM 4918 HB2 GLU A 313 19.610 10.137 -18.706 1.00 0.00 H +ATOM 4919 HB3 GLU A 313 19.468 8.868 -19.862 1.00 0.00 H +ATOM 4920 HG2 GLU A 313 20.595 11.645 -20.321 1.00 0.00 H +ATOM 4921 HG3 GLU A 313 21.322 10.042 -20.246 1.00 0.00 H +ATOM 4922 N GLU A 314 16.908 10.616 -17.650 1.00 0.00 N +ATOM 4923 CA GLU A 314 16.099 10.403 -16.473 1.00 0.00 C +ATOM 4924 C GLU A 314 14.636 10.851 -16.607 1.00 0.00 C +ATOM 4925 O GLU A 314 13.824 10.448 -15.813 1.00 0.00 O +ATOM 4926 CB GLU A 314 16.883 11.206 -15.321 1.00 0.00 C +ATOM 4927 CG GLU A 314 18.275 10.582 -15.053 1.00 0.00 C +ATOM 4928 CD GLU A 314 19.016 11.000 -13.816 1.00 0.00 C +ATOM 4929 OE1 GLU A 314 19.623 10.151 -13.218 1.00 0.00 O +ATOM 4930 OE2 GLU A 314 19.091 12.229 -13.594 1.00 0.00 O +ATOM 4931 H GLU A 314 17.179 11.567 -17.871 1.00 0.00 H +ATOM 4932 HA GLU A 314 16.151 9.363 -16.153 1.00 0.00 H +ATOM 4933 HB2 GLU A 314 17.039 12.270 -15.494 1.00 0.00 H +ATOM 4934 HB3 GLU A 314 16.324 11.095 -14.392 1.00 0.00 H +ATOM 4935 HG2 GLU A 314 18.271 9.494 -15.121 1.00 0.00 H +ATOM 4936 HG3 GLU A 314 18.816 10.671 -15.995 1.00 0.00 H +ATOM 4937 N CYS A 315 14.256 11.797 -17.458 1.00 0.00 N +ATOM 4938 CA CYS A 315 12.930 12.395 -17.554 1.00 0.00 C +ATOM 4939 C CYS A 315 12.198 12.267 -18.923 1.00 0.00 C +ATOM 4940 O CYS A 315 12.948 12.324 -19.897 1.00 0.00 O +ATOM 4941 CB CYS A 315 12.996 13.890 -17.161 1.00 0.00 C +ATOM 4942 SG CYS A 315 14.134 14.895 -18.240 1.00 0.00 S +ATOM 4943 H CYS A 315 14.926 12.147 -18.132 1.00 0.00 H +ATOM 4944 HA CYS A 315 12.274 11.946 -16.809 1.00 0.00 H +ATOM 4945 HB2 CYS A 315 12.036 14.378 -16.992 1.00 0.00 H +ATOM 4946 HB3 CYS A 315 13.491 13.875 -16.190 1.00 0.00 H +ATOM 4947 HG CYS A 315 15.280 14.245 -18.019 1.00 0.00 H +ATOM 4948 N THR A 316 10.877 12.154 -19.007 1.00 0.00 N +ATOM 4949 CA THR A 316 10.215 11.937 -20.260 1.00 0.00 C +ATOM 4950 C THR A 316 8.883 12.651 -20.347 1.00 0.00 C +ATOM 4951 O THR A 316 8.032 12.555 -19.538 1.00 0.00 O +ATOM 4952 CB THR A 316 9.899 10.403 -20.396 1.00 0.00 C +ATOM 4953 CG2 THR A 316 9.233 10.085 -21.711 1.00 0.00 C +ATOM 4954 OG1 THR A 316 11.081 9.563 -20.366 1.00 0.00 O +ATOM 4955 H THR A 316 10.341 11.996 -18.162 1.00 0.00 H +ATOM 4956 HA THR A 316 10.805 12.302 -21.100 1.00 0.00 H +ATOM 4957 HB THR A 316 9.242 10.121 -19.573 1.00 0.00 H +ATOM 4958 HG1 THR A 316 11.278 9.310 -19.462 1.00 0.00 H +ATOM 4959 HG21 THR A 316 9.586 10.803 -22.450 1.00 0.00 H +ATOM 4960 HG22 THR A 316 8.166 10.304 -21.663 1.00 0.00 H +ATOM 4961 HG23 THR A 316 9.356 9.044 -22.011 1.00 0.00 H +ATOM 4962 N GLU A 317 8.642 13.415 -21.445 1.00 0.00 N +ATOM 4963 CA GLU A 317 7.419 14.120 -21.796 1.00 0.00 C +ATOM 4964 C GLU A 317 6.454 13.157 -22.441 1.00 0.00 C +ATOM 4965 O GLU A 317 6.775 12.816 -23.556 1.00 0.00 O +ATOM 4966 CB GLU A 317 7.817 15.307 -22.720 1.00 0.00 C +ATOM 4967 CG GLU A 317 6.713 15.934 -23.657 1.00 0.00 C +ATOM 4968 CD GLU A 317 6.760 17.532 -23.688 1.00 0.00 C +ATOM 4969 OE1 GLU A 317 5.732 18.214 -23.984 1.00 0.00 O +ATOM 4970 OE2 GLU A 317 7.852 18.089 -23.420 1.00 0.00 O +ATOM 4971 H GLU A 317 9.516 13.625 -21.911 1.00 0.00 H +ATOM 4972 HA GLU A 317 6.936 14.398 -20.859 1.00 0.00 H +ATOM 4973 HB2 GLU A 317 8.222 16.070 -22.054 1.00 0.00 H +ATOM 4974 HB3 GLU A 317 8.575 15.008 -23.444 1.00 0.00 H +ATOM 4975 HG2 GLU A 317 6.697 15.503 -24.659 1.00 0.00 H +ATOM 4976 HG3 GLU A 317 5.739 15.664 -23.251 1.00 0.00 H +ATOM 4977 N MET A 318 5.305 12.802 -21.775 1.00 0.00 N +ATOM 4978 CA MET A 318 4.219 12.082 -22.461 1.00 0.00 C +ATOM 4979 C MET A 318 2.784 12.527 -22.004 1.00 0.00 C +ATOM 4980 O MET A 318 2.632 13.164 -20.969 1.00 0.00 O +ATOM 4981 CB MET A 318 4.434 10.534 -22.370 1.00 0.00 C +ATOM 4982 CG MET A 318 4.292 10.004 -20.907 1.00 0.00 C +ATOM 4983 SD MET A 318 4.437 8.215 -20.681 1.00 0.00 S +ATOM 4984 CE MET A 318 6.276 8.189 -20.743 1.00 0.00 C +ATOM 4985 H MET A 318 5.158 13.208 -20.859 1.00 0.00 H +ATOM 4986 HA MET A 318 4.318 12.289 -23.527 1.00 0.00 H +ATOM 4987 HB2 MET A 318 3.753 10.086 -23.094 1.00 0.00 H +ATOM 4988 HB3 MET A 318 5.469 10.349 -22.657 1.00 0.00 H +ATOM 4989 HG2 MET A 318 5.088 10.436 -20.299 1.00 0.00 H +ATOM 4990 HG3 MET A 318 3.387 10.377 -20.428 1.00 0.00 H +ATOM 4991 HE1 MET A 318 6.571 8.726 -21.653 1.00 0.00 H +ATOM 4992 HE2 MET A 318 6.614 8.529 -19.756 1.00 0.00 H +ATOM 4993 HE3 MET A 318 6.710 7.183 -20.805 1.00 0.00 H +ATOM 4994 N SER A 319 1.725 11.955 -22.628 1.00 0.00 N +ATOM 4995 CA SER A 319 0.352 12.229 -22.208 1.00 0.00 C +ATOM 4996 C SER A 319 0.007 11.554 -20.883 1.00 0.00 C +ATOM 4997 O SER A 319 0.642 10.560 -20.541 1.00 0.00 O +ATOM 4998 CB SER A 319 -0.683 11.823 -23.274 1.00 0.00 C +ATOM 4999 OG SER A 319 -0.492 10.498 -23.637 1.00 0.00 O +ATOM 5000 H SER A 319 1.835 11.456 -23.503 1.00 0.00 H +ATOM 5001 HA SER A 319 0.155 13.292 -22.074 1.00 0.00 H +ATOM 5002 HB2 SER A 319 -1.664 12.029 -22.845 1.00 0.00 H +ATOM 5003 HB3 SER A 319 -0.608 12.477 -24.142 1.00 0.00 H +ATOM 5004 HG SER A 319 -0.556 10.429 -24.592 1.00 0.00 H +ATOM 5005 N TRP A 320 -0.885 12.183 -20.077 1.00 0.00 N +ATOM 5006 CA TRP A 320 -1.342 11.528 -18.797 1.00 0.00 C +ATOM 5007 C TRP A 320 -1.608 10.031 -19.034 1.00 0.00 C +ATOM 5008 O TRP A 320 -1.011 9.218 -18.325 1.00 0.00 O +ATOM 5009 CB TRP A 320 -2.626 12.256 -18.179 1.00 0.00 C +ATOM 5010 CG TRP A 320 -3.307 11.617 -17.049 1.00 0.00 C +ATOM 5011 CD1 TRP A 320 -2.821 11.463 -15.784 1.00 0.00 C +ATOM 5012 CD2 TRP A 320 -4.654 11.109 -17.010 1.00 0.00 C +ATOM 5013 CE2 TRP A 320 -4.987 10.740 -15.659 1.00 0.00 C +ATOM 5014 CE3 TRP A 320 -5.685 11.214 -17.987 1.00 0.00 C +ATOM 5015 NE1 TRP A 320 -3.821 10.995 -14.934 1.00 0.00 N +ATOM 5016 CZ2 TRP A 320 -6.317 10.334 -15.399 1.00 0.00 C +ATOM 5017 CZ3 TRP A 320 -7.003 10.848 -17.713 1.00 0.00 C +ATOM 5018 CH2 TRP A 320 -7.272 10.282 -16.453 1.00 0.00 C +ATOM 5019 H TRP A 320 -1.267 13.108 -20.233 1.00 0.00 H +ATOM 5020 HA TRP A 320 -0.555 11.667 -18.056 1.00 0.00 H +ATOM 5021 HB2 TRP A 320 -2.375 13.287 -17.931 1.00 0.00 H +ATOM 5022 HB3 TRP A 320 -3.366 12.397 -18.967 1.00 0.00 H +ATOM 5023 HD1 TRP A 320 -1.847 11.768 -15.432 1.00 0.00 H +ATOM 5024 HE1 TRP A 320 -3.731 10.711 -13.969 1.00 0.00 H +ATOM 5025 HE3 TRP A 320 -5.407 11.568 -18.968 1.00 0.00 H +ATOM 5026 HZ2 TRP A 320 -6.602 9.969 -14.423 1.00 0.00 H +ATOM 5027 HZ3 TRP A 320 -7.697 10.742 -18.534 1.00 0.00 H +ATOM 5028 HH2 TRP A 320 -8.263 9.941 -16.193 1.00 0.00 H +ATOM 5029 N VAL A 321 -2.408 9.740 -20.053 1.00 0.00 N +ATOM 5030 CA VAL A 321 -2.797 8.345 -20.364 1.00 0.00 C +ATOM 5031 C VAL A 321 -1.611 7.389 -20.578 1.00 0.00 C +ATOM 5032 O VAL A 321 -1.682 6.293 -19.987 1.00 0.00 O +ATOM 5033 CB VAL A 321 -3.848 8.272 -21.493 1.00 0.00 C +ATOM 5034 CG1 VAL A 321 -3.186 8.765 -22.741 1.00 0.00 C +ATOM 5035 CG2 VAL A 321 -4.539 6.875 -21.601 1.00 0.00 C +ATOM 5036 H VAL A 321 -2.778 10.454 -20.669 1.00 0.00 H +ATOM 5037 HA VAL A 321 -3.223 7.942 -19.445 1.00 0.00 H +ATOM 5038 HB VAL A 321 -4.631 8.979 -21.217 1.00 0.00 H +ATOM 5039 HG11 VAL A 321 -2.567 7.955 -23.126 1.00 0.00 H +ATOM 5040 HG12 VAL A 321 -3.888 8.932 -23.559 1.00 0.00 H +ATOM 5041 HG13 VAL A 321 -2.638 9.646 -22.407 1.00 0.00 H +ATOM 5042 HG21 VAL A 321 -3.949 6.017 -21.922 1.00 0.00 H +ATOM 5043 HG22 VAL A 321 -5.216 7.081 -22.429 1.00 0.00 H +ATOM 5044 HG23 VAL A 321 -5.043 6.614 -20.670 1.00 0.00 H +ATOM 5045 N ARG A 322 -0.514 7.792 -21.274 1.00 0.00 N +ATOM 5046 CA ARG A 322 0.783 6.997 -21.361 1.00 0.00 C +ATOM 5047 C ARG A 322 1.569 7.040 -20.032 1.00 0.00 C +ATOM 5048 O ARG A 322 2.294 6.096 -19.715 1.00 0.00 O +ATOM 5049 CB ARG A 322 1.679 7.481 -22.483 1.00 0.00 C +ATOM 5050 CG ARG A 322 0.995 7.426 -23.842 1.00 0.00 C +ATOM 5051 CD ARG A 322 0.424 6.035 -24.273 1.00 0.00 C +ATOM 5052 NE ARG A 322 1.464 5.024 -24.250 1.00 0.00 N +ATOM 5053 CZ ARG A 322 1.105 3.816 -24.575 1.00 0.00 C +ATOM 5054 NH1 ARG A 322 0.029 3.533 -25.236 1.00 0.00 N +ATOM 5055 NH2 ARG A 322 1.850 2.873 -24.122 1.00 0.00 N +ATOM 5056 H ARG A 322 -0.553 8.587 -21.901 1.00 0.00 H +ATOM 5057 HA ARG A 322 0.579 5.944 -21.554 1.00 0.00 H +ATOM 5058 HB2 ARG A 322 2.015 8.506 -22.330 1.00 0.00 H +ATOM 5059 HB3 ARG A 322 2.489 6.762 -22.612 1.00 0.00 H +ATOM 5060 HG2 ARG A 322 0.144 8.092 -23.704 1.00 0.00 H +ATOM 5061 HG3 ARG A 322 1.677 7.774 -24.619 1.00 0.00 H +ATOM 5062 HD2 ARG A 322 -0.465 5.735 -23.719 1.00 0.00 H +ATOM 5063 HD3 ARG A 322 -0.038 6.077 -25.259 1.00 0.00 H +ATOM 5064 HE ARG A 322 2.348 5.250 -23.818 1.00 0.00 H +ATOM 5065 HH11 ARG A 322 -0.549 4.206 -25.719 1.00 0.00 H +ATOM 5066 HH12 ARG A 322 -0.148 2.560 -25.438 1.00 0.00 H +ATOM 5067 HH21 ARG A 322 2.773 3.143 -23.813 1.00 0.00 H +ATOM 5068 HH22 ARG A 322 1.489 1.938 -24.247 1.00 0.00 H +ATOM 5069 N SER A 323 1.476 8.160 -19.313 1.00 0.00 N +ATOM 5070 CA SER A 323 2.209 8.272 -18.016 1.00 0.00 C +ATOM 5071 C SER A 323 1.738 7.095 -17.115 1.00 0.00 C +ATOM 5072 O SER A 323 2.583 6.490 -16.463 1.00 0.00 O +ATOM 5073 CB SER A 323 2.014 9.570 -17.341 1.00 0.00 C +ATOM 5074 OG SER A 323 0.903 9.673 -16.605 1.00 0.00 O +ATOM 5075 H SER A 323 1.099 9.024 -19.684 1.00 0.00 H +ATOM 5076 HA SER A 323 3.285 8.193 -18.171 1.00 0.00 H +ATOM 5077 HB2 SER A 323 2.860 9.780 -16.686 1.00 0.00 H +ATOM 5078 HB3 SER A 323 2.053 10.387 -18.062 1.00 0.00 H +ATOM 5079 HG SER A 323 0.134 9.550 -17.167 1.00 0.00 H +ATOM 5080 N ILE A 324 0.391 6.872 -17.128 1.00 0.00 N +ATOM 5081 CA ILE A 324 -0.090 5.834 -16.238 1.00 0.00 C +ATOM 5082 C ILE A 324 0.333 4.447 -16.723 1.00 0.00 C +ATOM 5083 O ILE A 324 0.745 3.568 -16.007 1.00 0.00 O +ATOM 5084 CB ILE A 324 -1.598 5.924 -16.113 1.00 0.00 C +ATOM 5085 CG1 ILE A 324 -1.930 7.214 -15.433 1.00 0.00 C +ATOM 5086 CG2 ILE A 324 -2.101 4.738 -15.346 1.00 0.00 C +ATOM 5087 CD1 ILE A 324 -3.348 7.715 -15.306 1.00 0.00 C +ATOM 5088 H ILE A 324 -0.107 7.535 -17.710 1.00 0.00 H +ATOM 5089 HA ILE A 324 0.424 5.999 -15.291 1.00 0.00 H +ATOM 5090 HB ILE A 324 -2.122 5.948 -17.069 1.00 0.00 H +ATOM 5091 HG12 ILE A 324 -1.520 7.291 -14.425 1.00 0.00 H +ATOM 5092 HG13 ILE A 324 -1.424 8.068 -15.884 1.00 0.00 H +ATOM 5093 HG21 ILE A 324 -3.180 4.781 -15.193 1.00 0.00 H +ATOM 5094 HG22 ILE A 324 -1.725 4.766 -14.323 1.00 0.00 H +ATOM 5095 HG23 ILE A 324 -1.799 3.787 -15.784 1.00 0.00 H +ATOM 5096 HD11 ILE A 324 -3.901 7.854 -16.235 1.00 0.00 H +ATOM 5097 HD12 ILE A 324 -3.240 8.694 -14.840 1.00 0.00 H +ATOM 5098 HD13 ILE A 324 -3.879 7.037 -14.637 1.00 0.00 H +ATOM 5099 N ILE A 325 0.328 4.238 -18.083 1.00 0.00 N +ATOM 5100 CA ILE A 325 0.568 2.910 -18.712 1.00 0.00 C +ATOM 5101 C ILE A 325 2.069 2.580 -18.422 1.00 0.00 C +ATOM 5102 O ILE A 325 2.337 1.415 -18.171 1.00 0.00 O +ATOM 5103 CB ILE A 325 0.195 2.995 -20.224 1.00 0.00 C +ATOM 5104 CG1 ILE A 325 -1.345 3.223 -20.269 1.00 0.00 C +ATOM 5105 CG2 ILE A 325 0.627 1.848 -21.191 1.00 0.00 C +ATOM 5106 CD1 ILE A 325 -1.754 3.652 -21.703 1.00 0.00 C +ATOM 5107 H ILE A 325 -0.109 4.958 -18.646 1.00 0.00 H +ATOM 5108 HA ILE A 325 -0.001 2.143 -18.187 1.00 0.00 H +ATOM 5109 HB ILE A 325 0.653 3.917 -20.580 1.00 0.00 H +ATOM 5110 HG12 ILE A 325 -1.803 2.236 -20.204 1.00 0.00 H +ATOM 5111 HG13 ILE A 325 -1.669 3.885 -19.465 1.00 0.00 H +ATOM 5112 HG21 ILE A 325 -0.048 1.002 -21.063 1.00 0.00 H +ATOM 5113 HG22 ILE A 325 1.659 1.522 -21.055 1.00 0.00 H +ATOM 5114 HG23 ILE A 325 0.454 2.141 -22.227 1.00 0.00 H +ATOM 5115 HD11 ILE A 325 -1.499 4.686 -21.933 1.00 0.00 H +ATOM 5116 HD12 ILE A 325 -2.838 3.761 -21.746 1.00 0.00 H +ATOM 5117 HD13 ILE A 325 -1.482 2.891 -22.435 1.00 0.00 H +ATOM 5118 N HID A 326 2.994 3.526 -18.470 1.00 0.00 N +ATOM 5119 CA HID A 326 4.329 3.300 -18.094 1.00 0.00 C +ATOM 5120 C HID A 326 4.470 2.942 -16.669 1.00 0.00 C +ATOM 5121 O HID A 326 4.982 1.861 -16.324 1.00 0.00 O +ATOM 5122 CB HID A 326 5.115 4.555 -18.528 1.00 0.00 C +ATOM 5123 CG HID A 326 6.457 4.782 -17.996 1.00 0.00 C +ATOM 5124 CD2 HID A 326 6.744 5.435 -16.842 1.00 0.00 C +ATOM 5125 ND1 HID A 326 7.678 4.500 -18.571 1.00 0.00 N +ATOM 5126 CE1 HID A 326 8.626 5.032 -17.886 1.00 0.00 C +ATOM 5127 NE2 HID A 326 8.158 5.527 -16.727 1.00 0.00 N +ATOM 5128 H HID A 326 2.657 4.481 -18.498 1.00 0.00 H +ATOM 5129 HA HID A 326 4.755 2.466 -18.652 1.00 0.00 H +ATOM 5130 HB2 HID A 326 5.280 4.477 -19.603 1.00 0.00 H +ATOM 5131 HB3 HID A 326 4.451 5.395 -18.323 1.00 0.00 H +ATOM 5132 HD1 HID A 326 7.876 4.063 -19.460 1.00 0.00 H +ATOM 5133 HD2 HID A 326 6.085 5.845 -16.091 1.00 0.00 H +ATOM 5134 HE1 HID A 326 9.691 4.992 -18.062 1.00 0.00 H +ATOM 5135 N PHE A 327 3.813 3.658 -15.707 1.00 0.00 N +ATOM 5136 CA PHE A 327 3.990 3.320 -14.194 1.00 0.00 C +ATOM 5137 C PHE A 327 3.202 2.100 -13.732 1.00 0.00 C +ATOM 5138 O PHE A 327 3.078 1.849 -12.579 1.00 0.00 O +ATOM 5139 CB PHE A 327 3.689 4.585 -13.370 1.00 0.00 C +ATOM 5140 CG PHE A 327 4.736 5.672 -13.467 1.00 0.00 C +ATOM 5141 CD1 PHE A 327 6.078 5.490 -13.056 1.00 0.00 C +ATOM 5142 CD2 PHE A 327 4.281 6.995 -13.550 1.00 0.00 C +ATOM 5143 CE1 PHE A 327 6.959 6.546 -12.974 1.00 0.00 C +ATOM 5144 CE2 PHE A 327 5.108 8.110 -13.468 1.00 0.00 C +ATOM 5145 CZ PHE A 327 6.499 7.855 -13.232 1.00 0.00 C +ATOM 5146 H PHE A 327 3.279 4.447 -16.051 1.00 0.00 H +ATOM 5147 HA PHE A 327 5.031 3.055 -14.009 1.00 0.00 H +ATOM 5148 HB2 PHE A 327 2.726 4.948 -13.729 1.00 0.00 H +ATOM 5149 HB3 PHE A 327 3.551 4.301 -12.327 1.00 0.00 H +ATOM 5150 HD1 PHE A 327 6.433 4.494 -12.836 1.00 0.00 H +ATOM 5151 HD2 PHE A 327 3.248 7.186 -13.804 1.00 0.00 H +ATOM 5152 HE1 PHE A 327 7.945 6.376 -12.566 1.00 0.00 H +ATOM 5153 HE2 PHE A 327 4.799 9.137 -13.588 1.00 0.00 H +ATOM 5154 HZ PHE A 327 7.111 8.737 -13.113 1.00 0.00 H +ATOM 5155 N ASN A 328 2.581 1.439 -14.696 1.00 0.00 N +ATOM 5156 CA ASN A 328 1.774 0.206 -14.453 1.00 0.00 C +ATOM 5157 C ASN A 328 2.455 -1.088 -15.015 1.00 0.00 C +ATOM 5158 O ASN A 328 1.838 -2.120 -15.107 1.00 0.00 O +ATOM 5159 CB ASN A 328 0.265 0.336 -14.901 1.00 0.00 C +ATOM 5160 CG ASN A 328 -0.541 1.108 -13.813 1.00 0.00 C +ATOM 5161 ND2 ASN A 328 -0.463 2.417 -13.789 1.00 0.00 N +ATOM 5162 OD1 ASN A 328 -1.146 0.534 -12.962 1.00 0.00 O +ATOM 5163 H ASN A 328 2.675 1.769 -15.649 1.00 0.00 H +ATOM 5164 HA ASN A 328 1.859 0.060 -13.376 1.00 0.00 H +ATOM 5165 HB2 ASN A 328 0.235 0.848 -15.863 1.00 0.00 H +ATOM 5166 HB3 ASN A 328 -0.243 -0.618 -15.033 1.00 0.00 H +ATOM 5167 HD21 ASN A 328 -0.135 2.960 -14.578 1.00 0.00 H +ATOM 5168 HD22 ASN A 328 -0.785 2.866 -12.940 1.00 0.00 H +ATOM 5169 N LEU A 329 3.746 -1.030 -15.420 1.00 0.00 N +ATOM 5170 CA LEU A 329 4.656 -2.212 -15.645 1.00 0.00 C +ATOM 5171 C LEU A 329 4.072 -3.375 -16.466 1.00 0.00 C +ATOM 5172 O LEU A 329 4.331 -4.538 -16.110 1.00 0.00 O +ATOM 5173 CB LEU A 329 5.274 -2.719 -14.308 1.00 0.00 C +ATOM 5174 CG LEU A 329 5.964 -1.782 -13.397 1.00 0.00 C +ATOM 5175 CD1 LEU A 329 5.137 -0.691 -12.685 1.00 0.00 C +ATOM 5176 CD2 LEU A 329 6.506 -2.575 -12.207 1.00 0.00 C +ATOM 5177 H LEU A 329 4.009 -0.079 -15.650 1.00 0.00 H +ATOM 5178 HA LEU A 329 5.518 -1.798 -16.169 1.00 0.00 H +ATOM 5179 HB2 LEU A 329 4.567 -3.263 -13.682 1.00 0.00 H +ATOM 5180 HB3 LEU A 329 6.018 -3.457 -14.609 1.00 0.00 H +ATOM 5181 HG LEU A 329 6.812 -1.290 -13.875 1.00 0.00 H +ATOM 5182 HD11 LEU A 329 5.698 -0.204 -11.888 1.00 0.00 H +ATOM 5183 HD12 LEU A 329 4.175 -1.020 -12.293 1.00 0.00 H +ATOM 5184 HD13 LEU A 329 4.977 0.157 -13.351 1.00 0.00 H +ATOM 5185 HD21 LEU A 329 5.657 -2.910 -11.612 1.00 0.00 H +ATOM 5186 HD22 LEU A 329 7.064 -3.439 -12.570 1.00 0.00 H +ATOM 5187 HD23 LEU A 329 7.186 -1.996 -11.582 1.00 0.00 H +ATOM 5188 N PHE A 330 3.312 -3.140 -17.503 1.00 0.00 N +ATOM 5189 CA PHE A 330 2.817 -4.139 -18.490 1.00 0.00 C +ATOM 5190 C PHE A 330 4.042 -4.798 -19.165 1.00 0.00 C +ATOM 5191 O PHE A 330 5.052 -4.110 -19.430 1.00 0.00 O +ATOM 5192 CB PHE A 330 1.882 -3.421 -19.470 1.00 0.00 C +ATOM 5193 CG PHE A 330 0.688 -2.743 -18.911 1.00 0.00 C +ATOM 5194 CD1 PHE A 330 -0.401 -3.501 -18.288 1.00 0.00 C +ATOM 5195 CD2 PHE A 330 0.485 -1.358 -19.065 1.00 0.00 C +ATOM 5196 CE1 PHE A 330 -1.524 -2.853 -17.697 1.00 0.00 C +ATOM 5197 CE2 PHE A 330 -0.640 -0.759 -18.481 1.00 0.00 C +ATOM 5198 CZ PHE A 330 -1.559 -1.430 -17.709 1.00 0.00 C +ATOM 5199 H PHE A 330 3.317 -2.158 -17.753 1.00 0.00 H +ATOM 5200 HA PHE A 330 2.145 -4.828 -17.978 1.00 0.00 H +ATOM 5201 HB2 PHE A 330 2.404 -2.669 -20.062 1.00 0.00 H +ATOM 5202 HB3 PHE A 330 1.520 -4.252 -20.076 1.00 0.00 H +ATOM 5203 HD1 PHE A 330 -0.457 -4.579 -18.315 1.00 0.00 H +ATOM 5204 HD2 PHE A 330 1.222 -0.737 -19.552 1.00 0.00 H +ATOM 5205 HE1 PHE A 330 -2.494 -3.268 -17.467 1.00 0.00 H +ATOM 5206 HE2 PHE A 330 -0.797 0.288 -18.697 1.00 0.00 H +ATOM 5207 HZ PHE A 330 -2.434 -0.930 -17.319 1.00 0.00 H +ATOM 5208 N GLY A 331 3.869 -6.122 -19.485 1.00 0.00 N +ATOM 5209 CA GLY A 331 4.894 -6.799 -20.300 1.00 0.00 C +ATOM 5210 C GLY A 331 4.404 -6.993 -21.676 1.00 0.00 C +ATOM 5211 O GLY A 331 5.135 -7.474 -22.510 1.00 0.00 O +ATOM 5212 H GLY A 331 3.023 -6.658 -19.333 1.00 0.00 H +ATOM 5213 HA2 GLY A 331 5.838 -6.254 -20.322 1.00 0.00 H +ATOM 5214 HA3 GLY A 331 5.113 -7.672 -19.685 1.00 0.00 H +ATOM 5215 N ASP A 332 3.182 -6.563 -22.040 1.00 0.00 N +ATOM 5216 CA ASP A 332 2.626 -6.742 -23.373 1.00 0.00 C +ATOM 5217 C ASP A 332 3.251 -5.741 -24.370 1.00 0.00 C +ATOM 5218 O ASP A 332 3.443 -4.596 -23.982 1.00 0.00 O +ATOM 5219 CB ASP A 332 1.091 -6.656 -23.414 1.00 0.00 C +ATOM 5220 CG ASP A 332 0.581 -7.836 -22.656 1.00 0.00 C +ATOM 5221 OD1 ASP A 332 1.305 -8.883 -22.522 1.00 0.00 O +ATOM 5222 OD2 ASP A 332 -0.633 -7.883 -22.273 1.00 0.00 O +ATOM 5223 H ASP A 332 2.507 -6.245 -21.355 1.00 0.00 H +ATOM 5224 HA ASP A 332 2.980 -7.718 -23.705 1.00 0.00 H +ATOM 5225 HB2 ASP A 332 0.572 -5.855 -22.889 1.00 0.00 H +ATOM 5226 HB3 ASP A 332 0.661 -6.667 -24.416 1.00 0.00 H +ATOM 5227 N GLU A 333 3.578 -6.018 -25.671 1.00 0.00 N +ATOM 5228 CA GLU A 333 4.094 -5.071 -26.717 1.00 0.00 C +ATOM 5229 C GLU A 333 3.014 -4.188 -27.433 1.00 0.00 C +ATOM 5230 O GLU A 333 3.255 -3.277 -28.219 1.00 0.00 O +ATOM 5231 CB GLU A 333 4.820 -5.863 -27.864 1.00 0.00 C +ATOM 5232 CG GLU A 333 6.165 -6.394 -27.489 1.00 0.00 C +ATOM 5233 CD GLU A 333 7.143 -5.408 -26.802 1.00 0.00 C +ATOM 5234 OE1 GLU A 333 6.851 -4.761 -25.745 1.00 0.00 O +ATOM 5235 OE2 GLU A 333 8.164 -5.092 -27.409 1.00 0.00 O +ATOM 5236 H GLU A 333 3.695 -7.009 -25.845 1.00 0.00 H +ATOM 5237 HA GLU A 333 4.804 -4.359 -26.298 1.00 0.00 H +ATOM 5238 HB2 GLU A 333 4.121 -6.595 -28.269 1.00 0.00 H +ATOM 5239 HB3 GLU A 333 5.016 -5.213 -28.717 1.00 0.00 H +ATOM 5240 HG2 GLU A 333 6.009 -7.283 -26.878 1.00 0.00 H +ATOM 5241 HG3 GLU A 333 6.678 -6.798 -28.361 1.00 0.00 H +ATOM 5242 N VAL A 334 1.719 -4.455 -27.038 1.00 0.00 N +ATOM 5243 CA VAL A 334 0.569 -3.771 -27.693 1.00 0.00 C +ATOM 5244 C VAL A 334 0.658 -2.230 -27.683 1.00 0.00 C +ATOM 5245 O VAL A 334 0.950 -1.574 -26.712 1.00 0.00 O +ATOM 5246 CB VAL A 334 -0.810 -4.264 -27.127 1.00 0.00 C +ATOM 5247 CG1 VAL A 334 -2.048 -3.602 -27.680 1.00 0.00 C +ATOM 5248 CG2 VAL A 334 -0.876 -5.815 -27.182 1.00 0.00 C +ATOM 5249 H VAL A 334 1.487 -5.326 -26.575 1.00 0.00 H +ATOM 5250 HA VAL A 334 0.620 -4.003 -28.757 1.00 0.00 H +ATOM 5251 HB VAL A 334 -0.775 -4.013 -26.066 1.00 0.00 H +ATOM 5252 HG11 VAL A 334 -1.973 -3.596 -28.768 1.00 0.00 H +ATOM 5253 HG12 VAL A 334 -2.862 -4.277 -27.418 1.00 0.00 H +ATOM 5254 HG13 VAL A 334 -2.177 -2.642 -27.182 1.00 0.00 H +ATOM 5255 HG21 VAL A 334 -0.595 -6.138 -28.184 1.00 0.00 H +ATOM 5256 HG22 VAL A 334 -1.883 -6.062 -26.844 1.00 0.00 H +ATOM 5257 HG23 VAL A 334 -0.311 -6.287 -26.379 1.00 0.00 H +ATOM 5258 N PRO A 335 0.562 -1.563 -28.861 1.00 0.00 N +ATOM 5259 CA PRO A 335 0.900 -0.136 -28.948 1.00 0.00 C +ATOM 5260 C PRO A 335 -0.306 0.747 -28.545 1.00 0.00 C +ATOM 5261 O PRO A 335 -0.173 1.938 -28.329 1.00 0.00 O +ATOM 5262 CB PRO A 335 1.125 0.085 -30.466 1.00 0.00 C +ATOM 5263 CG PRO A 335 0.247 -0.936 -31.125 1.00 0.00 C +ATOM 5264 CD PRO A 335 0.373 -2.156 -30.229 1.00 0.00 C +ATOM 5265 HA PRO A 335 1.785 0.107 -28.360 1.00 0.00 H +ATOM 5266 HB2 PRO A 335 0.905 1.119 -30.730 1.00 0.00 H +ATOM 5267 HB3 PRO A 335 2.188 -0.033 -30.678 1.00 0.00 H +ATOM 5268 HG2 PRO A 335 -0.777 -0.592 -31.266 1.00 0.00 H +ATOM 5269 HG3 PRO A 335 0.518 -1.117 -32.165 1.00 0.00 H +ATOM 5270 HD2 PRO A 335 -0.611 -2.640 -30.207 1.00 0.00 H +ATOM 5271 HD3 PRO A 335 1.143 -2.886 -30.508 1.00 0.00 H +ATOM 5272 N LEU A 336 -1.512 0.203 -28.242 1.00 0.00 N +ATOM 5273 CA LEU A 336 -2.836 0.777 -27.911 1.00 0.00 C +ATOM 5274 C LEU A 336 -2.971 1.056 -26.367 1.00 0.00 C +ATOM 5275 O LEU A 336 -2.440 0.343 -25.577 1.00 0.00 O +ATOM 5276 CB LEU A 336 -3.999 -0.097 -28.427 1.00 0.00 C +ATOM 5277 CG LEU A 336 -3.786 -0.524 -29.918 1.00 0.00 C +ATOM 5278 CD1 LEU A 336 -4.934 -1.511 -30.373 1.00 0.00 C +ATOM 5279 CD2 LEU A 336 -3.574 0.687 -30.785 1.00 0.00 C +ATOM 5280 H LEU A 336 -1.536 -0.795 -28.415 1.00 0.00 H +ATOM 5281 HA LEU A 336 -2.961 1.758 -28.370 1.00 0.00 H +ATOM 5282 HB2 LEU A 336 -4.026 -0.985 -27.796 1.00 0.00 H +ATOM 5283 HB3 LEU A 336 -4.895 0.523 -28.404 1.00 0.00 H +ATOM 5284 HG LEU A 336 -2.909 -1.170 -29.884 1.00 0.00 H +ATOM 5285 HD11 LEU A 336 -5.035 -2.405 -29.757 1.00 0.00 H +ATOM 5286 HD12 LEU A 336 -4.761 -1.880 -31.384 1.00 0.00 H +ATOM 5287 HD13 LEU A 336 -5.860 -0.936 -30.383 1.00 0.00 H +ATOM 5288 HD21 LEU A 336 -3.188 0.325 -31.738 1.00 0.00 H +ATOM 5289 HD22 LEU A 336 -4.535 1.156 -30.995 1.00 0.00 H +ATOM 5290 HD23 LEU A 336 -2.880 1.427 -30.387 1.00 0.00 H +ATOM 5291 N GLU A 337 -3.718 2.091 -25.921 1.00 0.00 N +ATOM 5292 CA GLU A 337 -3.892 2.468 -24.547 1.00 0.00 C +ATOM 5293 C GLU A 337 -4.901 1.458 -23.838 1.00 0.00 C +ATOM 5294 O GLU A 337 -5.166 1.520 -22.675 1.00 0.00 O +ATOM 5295 CB GLU A 337 -4.474 3.861 -24.480 1.00 0.00 C +ATOM 5296 CG GLU A 337 -3.528 5.037 -24.756 1.00 0.00 C +ATOM 5297 CD GLU A 337 -3.081 5.064 -26.258 1.00 0.00 C +ATOM 5298 OE1 GLU A 337 -1.913 5.383 -26.575 1.00 0.00 O +ATOM 5299 OE2 GLU A 337 -3.885 4.666 -27.136 1.00 0.00 O +ATOM 5300 H GLU A 337 -4.174 2.700 -26.590 1.00 0.00 H +ATOM 5301 HA GLU A 337 -3.000 2.273 -23.952 1.00 0.00 H +ATOM 5302 HB2 GLU A 337 -5.306 3.835 -25.184 1.00 0.00 H +ATOM 5303 HB3 GLU A 337 -4.941 4.019 -23.507 1.00 0.00 H +ATOM 5304 HG2 GLU A 337 -4.005 5.972 -24.462 1.00 0.00 H +ATOM 5305 HG3 GLU A 337 -2.670 4.883 -24.102 1.00 0.00 H +ATOM 5306 N VAL A 338 -5.367 0.434 -24.588 1.00 0.00 N +ATOM 5307 CA VAL A 338 -6.488 -0.411 -24.314 1.00 0.00 C +ATOM 5308 C VAL A 338 -6.250 -1.356 -23.150 1.00 0.00 C +ATOM 5309 O VAL A 338 -7.139 -1.881 -22.465 1.00 0.00 O +ATOM 5310 CB VAL A 338 -6.742 -1.249 -25.638 1.00 0.00 C +ATOM 5311 CG1 VAL A 338 -5.608 -2.268 -25.847 1.00 0.00 C +ATOM 5312 CG2 VAL A 338 -8.069 -2.035 -25.469 1.00 0.00 C +ATOM 5313 H VAL A 338 -4.839 0.370 -25.451 1.00 0.00 H +ATOM 5314 HA VAL A 338 -7.421 0.125 -24.140 1.00 0.00 H +ATOM 5315 HB VAL A 338 -6.917 -0.590 -26.489 1.00 0.00 H +ATOM 5316 HG11 VAL A 338 -5.557 -3.003 -25.044 1.00 0.00 H +ATOM 5317 HG12 VAL A 338 -5.860 -2.798 -26.765 1.00 0.00 H +ATOM 5318 HG13 VAL A 338 -4.676 -1.718 -25.981 1.00 0.00 H +ATOM 5319 HG21 VAL A 338 -8.390 -2.295 -26.478 1.00 0.00 H +ATOM 5320 HG22 VAL A 338 -8.802 -1.342 -25.055 1.00 0.00 H +ATOM 5321 HG23 VAL A 338 -8.000 -2.963 -24.902 1.00 0.00 H +ATOM 5322 N LEU A 339 -4.982 -1.419 -22.728 1.00 0.00 N +ATOM 5323 CA LEU A 339 -4.451 -2.191 -21.578 1.00 0.00 C +ATOM 5324 C LEU A 339 -4.907 -1.770 -20.195 1.00 0.00 C +ATOM 5325 O LEU A 339 -4.979 -2.651 -19.347 1.00 0.00 O +ATOM 5326 CB LEU A 339 -2.864 -2.260 -21.669 1.00 0.00 C +ATOM 5327 CG LEU A 339 -2.200 -2.687 -22.980 1.00 0.00 C +ATOM 5328 CD1 LEU A 339 -0.678 -2.447 -22.820 1.00 0.00 C +ATOM 5329 CD2 LEU A 339 -2.573 -4.051 -23.475 1.00 0.00 C +ATOM 5330 H LEU A 339 -4.364 -0.715 -23.115 1.00 0.00 H +ATOM 5331 HA LEU A 339 -4.758 -3.228 -21.712 1.00 0.00 H +ATOM 5332 HB2 LEU A 339 -2.621 -1.213 -21.489 1.00 0.00 H +ATOM 5333 HB3 LEU A 339 -2.516 -2.924 -20.878 1.00 0.00 H +ATOM 5334 HG LEU A 339 -2.533 -1.988 -23.747 1.00 0.00 H +ATOM 5335 HD11 LEU A 339 -0.321 -2.818 -21.859 1.00 0.00 H +ATOM 5336 HD12 LEU A 339 -0.561 -1.378 -22.639 1.00 0.00 H +ATOM 5337 HD13 LEU A 339 -0.042 -2.763 -23.646 1.00 0.00 H +ATOM 5338 HD21 LEU A 339 -2.105 -4.746 -22.777 1.00 0.00 H +ATOM 5339 HD22 LEU A 339 -3.650 -4.216 -23.490 1.00 0.00 H +ATOM 5340 HD23 LEU A 339 -2.281 -4.142 -24.521 1.00 0.00 H +ATOM 5341 N LEU A 340 -5.440 -0.499 -20.093 1.00 0.00 N +ATOM 5342 CA LEU A 340 -5.954 0.025 -18.830 1.00 0.00 C +ATOM 5343 C LEU A 340 -7.232 -0.708 -18.430 1.00 0.00 C +ATOM 5344 O LEU A 340 -7.712 -0.479 -17.343 1.00 0.00 O +ATOM 5345 CB LEU A 340 -6.081 1.590 -18.935 1.00 0.00 C +ATOM 5346 CG LEU A 340 -4.758 2.347 -18.930 1.00 0.00 C +ATOM 5347 CD1 LEU A 340 -5.136 3.763 -19.307 1.00 0.00 C +ATOM 5348 CD2 LEU A 340 -4.010 2.300 -17.607 1.00 0.00 C +ATOM 5349 H LEU A 340 -5.438 0.107 -20.905 1.00 0.00 H +ATOM 5350 HA LEU A 340 -5.316 -0.203 -17.975 1.00 0.00 H +ATOM 5351 HB2 LEU A 340 -6.691 1.841 -19.803 1.00 0.00 H +ATOM 5352 HB3 LEU A 340 -6.608 1.879 -18.026 1.00 0.00 H +ATOM 5353 HG LEU A 340 -4.216 1.822 -19.717 1.00 0.00 H +ATOM 5354 HD11 LEU A 340 -6.117 4.105 -18.978 1.00 0.00 H +ATOM 5355 HD12 LEU A 340 -5.095 4.007 -20.369 1.00 0.00 H +ATOM 5356 HD13 LEU A 340 -4.493 4.531 -18.877 1.00 0.00 H +ATOM 5357 HD21 LEU A 340 -4.607 2.642 -16.762 1.00 0.00 H +ATOM 5358 HD22 LEU A 340 -3.704 1.277 -17.386 1.00 0.00 H +ATOM 5359 HD23 LEU A 340 -3.124 2.918 -17.748 1.00 0.00 H +ATOM 5360 N ASN A 341 -7.832 -1.437 -19.327 1.00 0.00 N +ATOM 5361 CA ASN A 341 -9.057 -2.196 -19.026 1.00 0.00 C +ATOM 5362 C ASN A 341 -8.773 -3.725 -18.690 1.00 0.00 C +ATOM 5363 O ASN A 341 -9.671 -4.525 -18.862 1.00 0.00 O +ATOM 5364 CB ASN A 341 -10.051 -2.114 -20.166 1.00 0.00 C +ATOM 5365 CG ASN A 341 -10.324 -0.713 -20.669 1.00 0.00 C +ATOM 5366 ND2 ASN A 341 -9.516 -0.296 -21.636 1.00 0.00 N +ATOM 5367 OD1 ASN A 341 -11.218 0.058 -20.406 1.00 0.00 O +ATOM 5368 H ASN A 341 -7.376 -1.522 -20.228 1.00 0.00 H +ATOM 5369 HA ASN A 341 -9.558 -1.744 -18.170 1.00 0.00 H +ATOM 5370 HB2 ASN A 341 -9.744 -2.824 -20.934 1.00 0.00 H +ATOM 5371 HB3 ASN A 341 -11.004 -2.536 -19.846 1.00 0.00 H +ATOM 5372 HD21 ASN A 341 -8.807 -0.961 -21.920 1.00 0.00 H +ATOM 5373 HD22 ASN A 341 -9.524 0.665 -21.954 1.00 0.00 H +ATOM 5374 N ARG A 342 -7.527 -4.099 -18.342 1.00 0.00 N +ATOM 5375 CA ARG A 342 -7.234 -5.546 -18.123 1.00 0.00 C +ATOM 5376 C ARG A 342 -8.096 -6.206 -17.043 1.00 0.00 C +ATOM 5377 O ARG A 342 -8.169 -7.409 -17.049 1.00 0.00 O +ATOM 5378 CB ARG A 342 -5.744 -5.640 -17.885 1.00 0.00 C +ATOM 5379 CG ARG A 342 -5.228 -7.041 -17.369 1.00 0.00 C +ATOM 5380 CD ARG A 342 -3.746 -7.031 -17.220 1.00 0.00 C +ATOM 5381 NE ARG A 342 -3.215 -8.333 -16.820 1.00 0.00 N +ATOM 5382 CZ ARG A 342 -2.547 -8.585 -15.691 1.00 0.00 C +ATOM 5383 NH1 ARG A 342 -2.479 -7.734 -14.662 1.00 0.00 N +ATOM 5384 NH2 ARG A 342 -2.065 -9.718 -15.425 1.00 0.00 N +ATOM 5385 H ARG A 342 -6.732 -3.488 -18.489 1.00 0.00 H +ATOM 5386 HA ARG A 342 -7.393 -6.077 -19.061 1.00 0.00 H +ATOM 5387 HB2 ARG A 342 -5.223 -5.428 -18.819 1.00 0.00 H +ATOM 5388 HB3 ARG A 342 -5.526 -4.911 -17.105 1.00 0.00 H +ATOM 5389 HG2 ARG A 342 -5.649 -7.283 -16.393 1.00 0.00 H +ATOM 5390 HG3 ARG A 342 -5.572 -7.805 -18.067 1.00 0.00 H +ATOM 5391 HD2 ARG A 342 -3.228 -6.779 -18.145 1.00 0.00 H +ATOM 5392 HD3 ARG A 342 -3.398 -6.226 -16.573 1.00 0.00 H +ATOM 5393 HE ARG A 342 -3.303 -9.096 -17.477 1.00 0.00 H +ATOM 5394 HH11 ARG A 342 -3.101 -6.940 -14.616 1.00 0.00 H +ATOM 5395 HH12 ARG A 342 -1.878 -8.030 -13.906 1.00 0.00 H +ATOM 5396 HH21 ARG A 342 -1.992 -10.385 -16.180 1.00 0.00 H +ATOM 5397 HH22 ARG A 342 -1.593 -9.827 -14.539 1.00 0.00 H +ATOM 5398 N THR A 343 -8.770 -5.480 -16.144 1.00 0.00 N +ATOM 5399 CA THR A 343 -9.748 -5.916 -15.183 1.00 0.00 C +ATOM 5400 C THR A 343 -9.216 -6.989 -14.167 1.00 0.00 C +ATOM 5401 O THR A 343 -9.858 -7.822 -13.649 1.00 0.00 O +ATOM 5402 CB THR A 343 -11.065 -6.331 -15.851 1.00 0.00 C +ATOM 5403 CG2 THR A 343 -12.244 -6.510 -14.896 1.00 0.00 C +ATOM 5404 OG1 THR A 343 -11.446 -5.350 -16.725 1.00 0.00 O +ATOM 5405 H THR A 343 -8.727 -4.473 -16.237 1.00 0.00 H +ATOM 5406 HA THR A 343 -9.992 -5.042 -14.580 1.00 0.00 H +ATOM 5407 HB THR A 343 -10.958 -7.217 -16.477 1.00 0.00 H +ATOM 5408 HG1 THR A 343 -10.809 -5.048 -17.377 1.00 0.00 H +ATOM 5409 HG21 THR A 343 -12.182 -7.352 -14.206 1.00 0.00 H +ATOM 5410 HG22 THR A 343 -13.235 -6.435 -15.345 1.00 0.00 H +ATOM 5411 HG23 THR A 343 -12.360 -5.723 -14.151 1.00 0.00 H +ATOM 5412 N LEU A 344 -7.970 -6.909 -13.707 1.00 0.00 N +ATOM 5413 CA LEU A 344 -7.320 -7.752 -12.654 1.00 0.00 C +ATOM 5414 C LEU A 344 -6.500 -6.959 -11.620 1.00 0.00 C +ATOM 5415 O LEU A 344 -6.006 -5.907 -11.934 1.00 0.00 O +ATOM 5416 CB LEU A 344 -6.472 -8.806 -13.363 1.00 0.00 C +ATOM 5417 CG LEU A 344 -7.315 -9.807 -14.229 1.00 0.00 C +ATOM 5418 CD1 LEU A 344 -6.352 -10.547 -15.148 1.00 0.00 C +ATOM 5419 CD2 LEU A 344 -8.253 -10.732 -13.455 1.00 0.00 C +ATOM 5420 H LEU A 344 -7.384 -6.168 -14.074 1.00 0.00 H +ATOM 5421 HA LEU A 344 -8.096 -8.337 -12.162 1.00 0.00 H +ATOM 5422 HB2 LEU A 344 -5.713 -8.303 -13.961 1.00 0.00 H +ATOM 5423 HB3 LEU A 344 -5.925 -9.488 -12.712 1.00 0.00 H +ATOM 5424 HG LEU A 344 -7.951 -9.163 -14.836 1.00 0.00 H +ATOM 5425 HD11 LEU A 344 -5.779 -9.755 -15.632 1.00 0.00 H +ATOM 5426 HD12 LEU A 344 -7.030 -11.202 -15.693 1.00 0.00 H +ATOM 5427 HD13 LEU A 344 -5.727 -11.180 -14.517 1.00 0.00 H +ATOM 5428 HD21 LEU A 344 -7.757 -11.530 -12.903 1.00 0.00 H +ATOM 5429 HD22 LEU A 344 -8.886 -10.121 -12.812 1.00 0.00 H +ATOM 5430 HD23 LEU A 344 -8.934 -11.176 -14.181 1.00 0.00 H +ATOM 5431 N ASN A 345 -6.490 -7.399 -10.398 1.00 0.00 N +ATOM 5432 CA ASN A 345 -5.563 -6.923 -9.340 1.00 0.00 C +ATOM 5433 C ASN A 345 -4.114 -7.438 -9.490 1.00 0.00 C +ATOM 5434 O ASN A 345 -3.963 -8.579 -9.889 1.00 0.00 O +ATOM 5435 CB ASN A 345 -6.129 -7.244 -7.972 1.00 0.00 C +ATOM 5436 CG ASN A 345 -7.323 -6.462 -7.647 1.00 0.00 C +ATOM 5437 ND2 ASN A 345 -7.821 -6.656 -6.480 1.00 0.00 N +ATOM 5438 OD1 ASN A 345 -7.916 -5.698 -8.385 1.00 0.00 O +ATOM 5439 H ASN A 345 -7.083 -8.200 -10.216 1.00 0.00 H +ATOM 5440 HA ASN A 345 -5.534 -5.840 -9.459 1.00 0.00 H +ATOM 5441 HB2 ASN A 345 -6.325 -8.313 -7.878 1.00 0.00 H +ATOM 5442 HB3 ASN A 345 -5.396 -6.905 -7.240 1.00 0.00 H +ATOM 5443 HD21 ASN A 345 -7.389 -7.308 -5.836 1.00 0.00 H +ATOM 5444 HD22 ASN A 345 -8.693 -6.209 -6.224 1.00 0.00 H +ATOM 5445 N PHE A 346 -3.132 -6.620 -9.146 1.00 0.00 N +ATOM 5446 CA PHE A 346 -1.779 -7.076 -9.274 1.00 0.00 C +ATOM 5447 C PHE A 346 -1.414 -8.113 -8.252 1.00 0.00 C +ATOM 5448 O PHE A 346 -1.759 -7.961 -7.100 1.00 0.00 O +ATOM 5449 CB PHE A 346 -0.856 -5.853 -9.144 1.00 0.00 C +ATOM 5450 CG PHE A 346 -1.010 -4.728 -10.209 1.00 0.00 C +ATOM 5451 CD1 PHE A 346 -1.118 -5.091 -11.540 1.00 0.00 C +ATOM 5452 CD2 PHE A 346 -0.792 -3.401 -9.814 1.00 0.00 C +ATOM 5453 CE1 PHE A 346 -0.904 -4.139 -12.532 1.00 0.00 C +ATOM 5454 CE2 PHE A 346 -0.620 -2.399 -10.812 1.00 0.00 C +ATOM 5455 CZ PHE A 346 -0.613 -2.833 -12.177 1.00 0.00 C +ATOM 5456 H PHE A 346 -3.329 -5.632 -9.039 1.00 0.00 H +ATOM 5457 HA PHE A 346 -1.602 -7.513 -10.256 1.00 0.00 H +ATOM 5458 HB2 PHE A 346 -0.872 -5.480 -8.119 1.00 0.00 H +ATOM 5459 HB3 PHE A 346 0.133 -6.292 -9.277 1.00 0.00 H +ATOM 5460 HD1 PHE A 346 -1.099 -6.129 -11.837 1.00 0.00 H +ATOM 5461 HD2 PHE A 346 -0.587 -3.211 -8.771 1.00 0.00 H +ATOM 5462 HE1 PHE A 346 -0.875 -4.600 -13.509 1.00 0.00 H +ATOM 5463 HE2 PHE A 346 -0.413 -1.366 -10.575 1.00 0.00 H +ATOM 5464 HZ PHE A 346 -0.419 -2.094 -12.940 1.00 0.00 H +ATOM 5465 N GLU A 347 -0.668 -9.134 -8.591 1.00 0.00 N +ATOM 5466 CA GLU A 347 -0.078 -10.073 -7.553 1.00 0.00 C +ATOM 5467 C GLU A 347 0.984 -9.481 -6.657 1.00 0.00 C +ATOM 5468 O GLU A 347 1.530 -8.501 -7.080 1.00 0.00 O +ATOM 5469 CB GLU A 347 0.358 -11.394 -8.238 1.00 0.00 C +ATOM 5470 CG GLU A 347 1.402 -11.493 -9.283 1.00 0.00 C +ATOM 5471 CD GLU A 347 1.142 -10.802 -10.581 1.00 0.00 C +ATOM 5472 OE1 GLU A 347 2.075 -10.449 -11.391 1.00 0.00 O +ATOM 5473 OE2 GLU A 347 -0.052 -10.563 -10.962 1.00 0.00 O +ATOM 5474 H GLU A 347 -0.645 -9.436 -9.557 1.00 0.00 H +ATOM 5475 HA GLU A 347 -0.875 -10.380 -6.875 1.00 0.00 H +ATOM 5476 HB2 GLU A 347 0.648 -12.090 -7.451 1.00 0.00 H +ATOM 5477 HB3 GLU A 347 -0.521 -11.858 -8.686 1.00 0.00 H +ATOM 5478 HG2 GLU A 347 2.270 -10.973 -8.879 1.00 0.00 H +ATOM 5479 HG3 GLU A 347 1.726 -12.499 -9.548 1.00 0.00 H +ATOM 5480 N MET A 348 1.395 -10.031 -5.444 1.00 0.00 N +ATOM 5481 CA MET A 348 2.187 -9.370 -4.381 1.00 0.00 C +ATOM 5482 C MET A 348 2.670 -10.445 -3.388 1.00 0.00 C +ATOM 5483 O MET A 348 2.019 -11.479 -3.237 1.00 0.00 O +ATOM 5484 CB MET A 348 1.244 -8.433 -3.647 1.00 0.00 C +ATOM 5485 CG MET A 348 2.036 -7.513 -2.624 1.00 0.00 C +ATOM 5486 SD MET A 348 1.138 -6.121 -1.880 1.00 0.00 S +ATOM 5487 CE MET A 348 -0.158 -6.999 -0.923 1.00 0.00 C +ATOM 5488 H MET A 348 0.877 -10.856 -5.167 1.00 0.00 H +ATOM 5489 HA MET A 348 3.051 -8.906 -4.858 1.00 0.00 H +ATOM 5490 HB2 MET A 348 0.903 -7.745 -4.420 1.00 0.00 H +ATOM 5491 HB3 MET A 348 0.426 -8.985 -3.184 1.00 0.00 H +ATOM 5492 HG2 MET A 348 2.425 -8.106 -1.796 1.00 0.00 H +ATOM 5493 HG3 MET A 348 2.869 -7.175 -3.240 1.00 0.00 H +ATOM 5494 HE1 MET A 348 0.067 -8.069 -1.014 1.00 0.00 H +ATOM 5495 HE2 MET A 348 -0.277 -6.624 0.101 1.00 0.00 H +ATOM 5496 HE3 MET A 348 -1.134 -6.725 -1.342 1.00 0.00 H +ATOM 5497 N LYS A 349 3.831 -10.304 -2.767 1.00 0.00 N +ATOM 5498 CA LYS A 349 4.395 -11.249 -1.726 1.00 0.00 C +ATOM 5499 C LYS A 349 3.642 -10.996 -0.408 1.00 0.00 C +ATOM 5500 O LYS A 349 2.837 -10.090 -0.442 1.00 0.00 O +ATOM 5501 CB LYS A 349 5.808 -10.893 -1.509 1.00 0.00 C +ATOM 5502 CG LYS A 349 6.689 -11.479 -2.611 1.00 0.00 C +ATOM 5503 CD LYS A 349 8.177 -11.150 -2.426 1.00 0.00 C +ATOM 5504 CE LYS A 349 8.915 -12.070 -1.443 1.00 0.00 C +ATOM 5505 NZ LYS A 349 10.377 -11.769 -1.624 1.00 0.00 N +ATOM 5506 H LYS A 349 4.186 -9.362 -2.882 1.00 0.00 H +ATOM 5507 HA LYS A 349 4.248 -12.270 -2.078 1.00 0.00 H +ATOM 5508 HB2 LYS A 349 5.966 -9.822 -1.388 1.00 0.00 H +ATOM 5509 HB3 LYS A 349 6.185 -11.255 -0.553 1.00 0.00 H +ATOM 5510 HG2 LYS A 349 6.585 -12.564 -2.618 1.00 0.00 H +ATOM 5511 HG3 LYS A 349 6.244 -11.027 -3.498 1.00 0.00 H +ATOM 5512 HD2 LYS A 349 8.590 -11.328 -3.419 1.00 0.00 H +ATOM 5513 HD3 LYS A 349 8.142 -10.113 -2.091 1.00 0.00 H +ATOM 5514 HE2 LYS A 349 8.512 -11.916 -0.442 1.00 0.00 H +ATOM 5515 HE3 LYS A 349 8.612 -13.089 -1.682 1.00 0.00 H +ATOM 5516 HZ1 LYS A 349 10.937 -12.407 -1.077 1.00 0.00 H +ATOM 5517 HZ2 LYS A 349 10.565 -10.785 -1.495 1.00 0.00 H +ATOM 5518 HZ3 LYS A 349 10.607 -11.983 -2.583 1.00 0.00 H +ATOM 5519 N ALA A 350 3.979 -11.719 0.703 1.00 0.00 N +ATOM 5520 CA ALA A 350 3.487 -11.299 1.934 1.00 0.00 C +ATOM 5521 C ALA A 350 3.989 -9.881 2.346 1.00 0.00 C +ATOM 5522 O ALA A 350 5.093 -9.490 1.955 1.00 0.00 O +ATOM 5523 CB ALA A 350 3.648 -12.437 2.966 1.00 0.00 C +ATOM 5524 H ALA A 350 4.764 -12.358 0.749 1.00 0.00 H +ATOM 5525 HA ALA A 350 2.403 -11.200 1.877 1.00 0.00 H +ATOM 5526 HB1 ALA A 350 3.437 -13.386 2.475 1.00 0.00 H +ATOM 5527 HB2 ALA A 350 2.972 -12.333 3.815 1.00 0.00 H +ATOM 5528 HB3 ALA A 350 4.672 -12.519 3.333 1.00 0.00 H +ATOM 5529 N PHE A 351 3.179 -9.157 3.090 1.00 0.00 N +ATOM 5530 CA PHE A 351 3.323 -7.692 3.239 1.00 0.00 C +ATOM 5531 C PHE A 351 2.802 -7.004 4.488 1.00 0.00 C +ATOM 5532 O PHE A 351 1.824 -7.454 5.105 1.00 0.00 O +ATOM 5533 CB PHE A 351 2.698 -7.059 1.951 1.00 0.00 C +ATOM 5534 CG PHE A 351 2.998 -5.583 1.705 1.00 0.00 C +ATOM 5535 CD1 PHE A 351 2.043 -4.585 1.947 1.00 0.00 C +ATOM 5536 CD2 PHE A 351 4.320 -5.178 1.424 1.00 0.00 C +ATOM 5537 CE1 PHE A 351 2.362 -3.216 1.796 1.00 0.00 C +ATOM 5538 CE2 PHE A 351 4.673 -3.796 1.318 1.00 0.00 C +ATOM 5539 CZ PHE A 351 3.699 -2.812 1.509 1.00 0.00 C +ATOM 5540 H PHE A 351 2.306 -9.646 3.252 1.00 0.00 H +ATOM 5541 HA PHE A 351 4.377 -7.465 3.400 1.00 0.00 H +ATOM 5542 HB2 PHE A 351 3.081 -7.627 1.103 1.00 0.00 H +ATOM 5543 HB3 PHE A 351 1.641 -7.323 1.912 1.00 0.00 H +ATOM 5544 HD1 PHE A 351 1.020 -4.882 2.127 1.00 0.00 H +ATOM 5545 HD2 PHE A 351 5.009 -6.007 1.366 1.00 0.00 H +ATOM 5546 HE1 PHE A 351 1.623 -2.435 1.901 1.00 0.00 H +ATOM 5547 HE2 PHE A 351 5.695 -3.458 1.224 1.00 0.00 H +ATOM 5548 HZ PHE A 351 3.852 -1.752 1.373 1.00 0.00 H +ATOM 5549 N LYS A 352 3.408 -5.802 4.770 1.00 0.00 N +ATOM 5550 CA LYS A 352 2.898 -4.689 5.661 1.00 0.00 C +ATOM 5551 C LYS A 352 3.404 -3.311 5.145 1.00 0.00 C +ATOM 5552 O LYS A 352 4.579 -3.012 5.259 1.00 0.00 O +ATOM 5553 CB LYS A 352 3.432 -4.951 7.085 1.00 0.00 C +ATOM 5554 CG LYS A 352 2.781 -4.080 8.206 1.00 0.00 C +ATOM 5555 CD LYS A 352 1.225 -4.199 8.214 1.00 0.00 C +ATOM 5556 CE LYS A 352 0.798 -3.077 9.277 1.00 0.00 C +ATOM 5557 NZ LYS A 352 -0.414 -2.262 8.742 1.00 0.00 N +ATOM 5558 H LYS A 352 4.193 -5.533 4.188 1.00 0.00 H +ATOM 5559 HA LYS A 352 1.810 -4.754 5.655 1.00 0.00 H +ATOM 5560 HB2 LYS A 352 3.096 -5.975 7.244 1.00 0.00 H +ATOM 5561 HB3 LYS A 352 4.522 -4.937 7.095 1.00 0.00 H +ATOM 5562 HG2 LYS A 352 3.266 -4.268 9.164 1.00 0.00 H +ATOM 5563 HG3 LYS A 352 3.089 -3.052 8.010 1.00 0.00 H +ATOM 5564 HD2 LYS A 352 0.884 -4.017 7.194 1.00 0.00 H +ATOM 5565 HD3 LYS A 352 0.928 -5.107 8.739 1.00 0.00 H +ATOM 5566 HE2 LYS A 352 0.523 -3.535 10.227 1.00 0.00 H +ATOM 5567 HE3 LYS A 352 1.577 -2.332 9.440 1.00 0.00 H +ATOM 5568 HZ1 LYS A 352 -0.163 -1.609 8.013 1.00 0.00 H +ATOM 5569 HZ2 LYS A 352 -0.809 -1.763 9.526 1.00 0.00 H +ATOM 5570 HZ3 LYS A 352 -1.154 -2.884 8.449 1.00 0.00 H +ATOM 5571 N LEU A 353 2.446 -2.403 4.714 1.00 0.00 N +ATOM 5572 CA LEU A 353 2.579 -0.910 4.822 1.00 0.00 C +ATOM 5573 C LEU A 353 2.284 -0.430 6.267 1.00 0.00 C +ATOM 5574 O LEU A 353 1.498 -0.984 7.000 1.00 0.00 O +ATOM 5575 CB LEU A 353 1.688 -0.367 3.689 1.00 0.00 C +ATOM 5576 CG LEU A 353 1.307 1.098 3.653 1.00 0.00 C +ATOM 5577 CD1 LEU A 353 2.542 1.865 3.005 1.00 0.00 C +ATOM 5578 CD2 LEU A 353 0.144 1.305 2.666 1.00 0.00 C +ATOM 5579 H LEU A 353 1.474 -2.688 4.743 1.00 0.00 H +ATOM 5580 HA LEU A 353 3.624 -0.744 4.557 1.00 0.00 H +ATOM 5581 HB2 LEU A 353 2.215 -0.507 2.745 1.00 0.00 H +ATOM 5582 HB3 LEU A 353 0.775 -0.962 3.666 1.00 0.00 H +ATOM 5583 HG LEU A 353 1.031 1.490 4.632 1.00 0.00 H +ATOM 5584 HD11 LEU A 353 3.476 1.527 3.453 1.00 0.00 H +ATOM 5585 HD12 LEU A 353 2.612 2.946 3.125 1.00 0.00 H +ATOM 5586 HD13 LEU A 353 2.736 1.512 1.992 1.00 0.00 H +ATOM 5587 HD21 LEU A 353 0.298 0.802 1.712 1.00 0.00 H +ATOM 5588 HD22 LEU A 353 -0.719 0.931 3.217 1.00 0.00 H +ATOM 5589 HD23 LEU A 353 0.185 2.363 2.407 1.00 0.00 H +ATOM 5590 N ARG A 354 2.965 0.650 6.615 1.00 0.00 N +ATOM 5591 CA ARG A 354 2.589 1.752 7.603 1.00 0.00 C +ATOM 5592 C ARG A 354 2.902 3.141 7.101 1.00 0.00 C +ATOM 5593 O ARG A 354 3.694 3.381 6.227 1.00 0.00 O +ATOM 5594 CB ARG A 354 3.178 1.426 9.018 1.00 0.00 C +ATOM 5595 CG ARG A 354 2.830 0.016 9.515 1.00 0.00 C +ATOM 5596 CD ARG A 354 2.936 -0.154 11.081 1.00 0.00 C +ATOM 5597 NE ARG A 354 1.866 0.587 11.817 1.00 0.00 N +ATOM 5598 CZ ARG A 354 1.785 0.783 13.130 1.00 0.00 C +ATOM 5599 NH1 ARG A 354 2.728 0.324 13.918 1.00 0.00 N +ATOM 5600 NH2 ARG A 354 0.741 1.473 13.453 1.00 0.00 N +ATOM 5601 H ARG A 354 3.740 0.893 6.009 1.00 0.00 H +ATOM 5602 HA ARG A 354 1.513 1.604 7.693 1.00 0.00 H +ATOM 5603 HB2 ARG A 354 4.258 1.573 9.042 1.00 0.00 H +ATOM 5604 HB3 ARG A 354 2.707 2.118 9.716 1.00 0.00 H +ATOM 5605 HG2 ARG A 354 1.787 -0.173 9.261 1.00 0.00 H +ATOM 5606 HG3 ARG A 354 3.395 -0.724 8.951 1.00 0.00 H +ATOM 5607 HD2 ARG A 354 2.697 -1.179 11.363 1.00 0.00 H +ATOM 5608 HD3 ARG A 354 3.938 0.144 11.390 1.00 0.00 H +ATOM 5609 HE ARG A 354 1.076 0.966 11.315 1.00 0.00 H +ATOM 5610 HH11 ARG A 354 3.347 -0.304 13.426 1.00 0.00 H +ATOM 5611 HH12 ARG A 354 2.646 0.414 14.921 1.00 0.00 H +ATOM 5612 HH21 ARG A 354 0.081 1.677 12.716 1.00 0.00 H +ATOM 5613 HH22 ARG A 354 0.651 1.762 14.417 1.00 0.00 H +ATOM 5614 N SER A 355 2.231 4.159 7.673 1.00 0.00 N +ATOM 5615 CA SER A 355 2.256 5.569 7.176 1.00 0.00 C +ATOM 5616 C SER A 355 1.946 6.612 8.204 1.00 0.00 C +ATOM 5617 O SER A 355 1.159 6.380 9.100 1.00 0.00 O +ATOM 5618 CB SER A 355 1.312 5.657 5.979 1.00 0.00 C +ATOM 5619 OG SER A 355 0.015 5.497 6.397 1.00 0.00 O +ATOM 5620 H SER A 355 1.609 3.984 8.454 1.00 0.00 H +ATOM 5621 HA SER A 355 3.269 5.781 6.834 1.00 0.00 H +ATOM 5622 HB2 SER A 355 1.485 6.650 5.564 1.00 0.00 H +ATOM 5623 HB3 SER A 355 1.638 4.954 5.214 1.00 0.00 H +ATOM 5624 HG SER A 355 -0.028 4.562 6.609 1.00 0.00 H +ATOM 5625 N ASP A 356 2.563 7.792 8.092 1.00 0.00 N +ATOM 5626 CA ASP A 356 2.348 9.003 8.931 1.00 0.00 C +ATOM 5627 C ASP A 356 2.029 10.308 8.113 1.00 0.00 C +ATOM 5628 O ASP A 356 2.184 10.288 6.891 1.00 0.00 O +ATOM 5629 CB ASP A 356 3.536 9.254 9.827 1.00 0.00 C +ATOM 5630 CG ASP A 356 3.594 8.277 10.980 1.00 0.00 C +ATOM 5631 OD1 ASP A 356 2.583 8.258 11.743 1.00 0.00 O +ATOM 5632 OD2 ASP A 356 4.735 7.894 11.334 1.00 0.00 O +ATOM 5633 H ASP A 356 3.284 7.787 7.380 1.00 0.00 H +ATOM 5634 HA ASP A 356 1.464 8.830 9.546 1.00 0.00 H +ATOM 5635 HB2 ASP A 356 4.444 9.164 9.231 1.00 0.00 H +ATOM 5636 HB3 ASP A 356 3.543 10.291 10.165 1.00 0.00 H +ATOM 5637 N TYR A 357 1.839 11.428 8.750 1.00 0.00 N +ATOM 5638 CA TYR A 357 2.084 12.798 8.228 1.00 0.00 C +ATOM 5639 C TYR A 357 3.076 13.521 9.163 1.00 0.00 C +ATOM 5640 O TYR A 357 2.999 13.399 10.339 1.00 0.00 O +ATOM 5641 CB TYR A 357 0.732 13.579 8.291 1.00 0.00 C +ATOM 5642 CG TYR A 357 -0.258 13.103 7.280 1.00 0.00 C +ATOM 5643 CD1 TYR A 357 -1.152 12.069 7.636 1.00 0.00 C +ATOM 5644 CD2 TYR A 357 -0.266 13.716 6.027 1.00 0.00 C +ATOM 5645 CE1 TYR A 357 -2.115 11.722 6.677 1.00 0.00 C +ATOM 5646 CE2 TYR A 357 -1.131 13.324 5.043 1.00 0.00 C +ATOM 5647 CZ TYR A 357 -2.096 12.272 5.340 1.00 0.00 C +ATOM 5648 OH TYR A 357 -2.952 11.835 4.370 1.00 0.00 O +ATOM 5649 H TYR A 357 1.705 11.432 9.754 1.00 0.00 H +ATOM 5650 HA TYR A 357 2.567 12.742 7.253 1.00 0.00 H +ATOM 5651 HB2 TYR A 357 0.256 13.629 9.270 1.00 0.00 H +ATOM 5652 HB3 TYR A 357 1.121 14.574 8.076 1.00 0.00 H +ATOM 5653 HD1 TYR A 357 -1.103 11.676 8.641 1.00 0.00 H +ATOM 5654 HD2 TYR A 357 0.544 14.379 5.764 1.00 0.00 H +ATOM 5655 HE1 TYR A 357 -2.809 10.921 6.887 1.00 0.00 H +ATOM 5656 HE2 TYR A 357 -1.145 13.726 4.040 1.00 0.00 H +ATOM 5657 HH TYR A 357 -2.788 10.895 4.262 1.00 0.00 H +ATOM 5658 N VAL A 358 3.839 14.361 8.519 1.00 0.00 N +ATOM 5659 CA VAL A 358 4.853 15.146 9.128 1.00 0.00 C +ATOM 5660 C VAL A 358 4.484 16.684 8.905 1.00 0.00 C +ATOM 5661 O VAL A 358 4.577 17.180 7.814 1.00 0.00 O +ATOM 5662 CB VAL A 358 6.191 14.733 8.623 1.00 0.00 C +ATOM 5663 CG1 VAL A 358 7.301 15.503 9.464 1.00 0.00 C +ATOM 5664 CG2 VAL A 358 6.348 13.224 8.853 1.00 0.00 C +ATOM 5665 H VAL A 358 3.820 14.369 7.507 1.00 0.00 H +ATOM 5666 HA VAL A 358 4.825 14.837 10.173 1.00 0.00 H +ATOM 5667 HB VAL A 358 6.226 15.093 7.595 1.00 0.00 H +ATOM 5668 HG11 VAL A 358 8.296 15.202 9.136 1.00 0.00 H +ATOM 5669 HG12 VAL A 358 7.040 16.555 9.345 1.00 0.00 H +ATOM 5670 HG13 VAL A 358 7.299 15.282 10.531 1.00 0.00 H +ATOM 5671 HG21 VAL A 358 5.715 12.637 8.187 1.00 0.00 H +ATOM 5672 HG22 VAL A 358 5.983 12.984 9.852 1.00 0.00 H +ATOM 5673 HG23 VAL A 358 7.394 12.928 8.781 1.00 0.00 H +ATOM 5674 N GLN A 359 4.184 17.409 10.003 1.00 0.00 N +ATOM 5675 CA GLN A 359 3.834 18.846 9.973 1.00 0.00 C +ATOM 5676 C GLN A 359 5.112 19.744 9.992 1.00 0.00 C +ATOM 5677 O GLN A 359 5.210 20.767 9.326 1.00 0.00 O +ATOM 5678 CB GLN A 359 2.965 19.174 11.221 1.00 0.00 C +ATOM 5679 CG GLN A 359 1.912 18.215 11.574 1.00 0.00 C +ATOM 5680 CD GLN A 359 0.885 17.729 10.497 1.00 0.00 C +ATOM 5681 NE2 GLN A 359 -0.258 17.357 10.972 1.00 0.00 N +ATOM 5682 OE1 GLN A 359 1.059 17.581 9.310 1.00 0.00 O +ATOM 5683 H GLN A 359 4.324 17.002 10.920 1.00 0.00 H +ATOM 5684 HA GLN A 359 3.391 19.087 9.007 1.00 0.00 H +ATOM 5685 HB2 GLN A 359 3.670 19.288 12.045 1.00 0.00 H +ATOM 5686 HB3 GLN A 359 2.421 20.109 11.084 1.00 0.00 H +ATOM 5687 HG2 GLN A 359 2.499 17.326 11.800 1.00 0.00 H +ATOM 5688 HG3 GLN A 359 1.474 18.599 12.495 1.00 0.00 H +ATOM 5689 HE21 GLN A 359 -0.917 17.013 10.284 1.00 0.00 H +ATOM 5690 HE22 GLN A 359 -0.468 17.342 11.963 1.00 0.00 H +ATOM 5691 N LYS A 360 6.176 19.309 10.645 1.00 0.00 N +ATOM 5692 CA LYS A 360 7.478 19.945 10.939 1.00 0.00 C +ATOM 5693 C LYS A 360 8.655 19.070 10.522 1.00 0.00 C +ATOM 5694 O LYS A 360 8.583 17.918 10.892 1.00 0.00 O +ATOM 5695 CB LYS A 360 7.627 20.418 12.386 1.00 0.00 C +ATOM 5696 CG LYS A 360 6.757 21.658 12.691 1.00 0.00 C +ATOM 5697 CD LYS A 360 6.720 21.901 14.232 1.00 0.00 C +ATOM 5698 CE LYS A 360 5.987 23.243 14.251 1.00 0.00 C +ATOM 5699 NZ LYS A 360 5.869 23.850 15.590 1.00 0.00 N +ATOM 5700 H LYS A 360 6.128 18.382 11.052 1.00 0.00 H +ATOM 5701 HA LYS A 360 7.519 20.918 10.449 1.00 0.00 H +ATOM 5702 HB2 LYS A 360 7.234 19.672 13.077 1.00 0.00 H +ATOM 5703 HB3 LYS A 360 8.651 20.643 12.684 1.00 0.00 H +ATOM 5704 HG2 LYS A 360 7.068 22.550 12.146 1.00 0.00 H +ATOM 5705 HG3 LYS A 360 5.737 21.401 12.405 1.00 0.00 H +ATOM 5706 HD2 LYS A 360 6.095 21.185 14.767 1.00 0.00 H +ATOM 5707 HD3 LYS A 360 7.708 21.821 14.684 1.00 0.00 H +ATOM 5708 HE2 LYS A 360 6.512 23.964 13.623 1.00 0.00 H +ATOM 5709 HE3 LYS A 360 4.967 23.128 13.886 1.00 0.00 H +ATOM 5710 HZ1 LYS A 360 5.702 24.832 15.423 1.00 0.00 H +ATOM 5711 HZ2 LYS A 360 6.611 23.793 16.273 1.00 0.00 H +ATOM 5712 HZ3 LYS A 360 4.997 23.598 16.033 1.00 0.00 H +ATOM 5713 N PRO A 361 9.701 19.439 9.795 1.00 0.00 N +ATOM 5714 CA PRO A 361 10.756 18.623 9.230 1.00 0.00 C +ATOM 5715 C PRO A 361 11.456 17.660 10.200 1.00 0.00 C +ATOM 5716 O PRO A 361 11.610 17.849 11.381 1.00 0.00 O +ATOM 5717 CB PRO A 361 11.821 19.602 8.608 1.00 0.00 C +ATOM 5718 CG PRO A 361 11.648 20.811 9.426 1.00 0.00 C +ATOM 5719 CD PRO A 361 10.087 20.765 9.633 1.00 0.00 C +ATOM 5720 HA PRO A 361 10.387 17.954 8.453 1.00 0.00 H +ATOM 5721 HB2 PRO A 361 12.805 19.205 8.854 1.00 0.00 H +ATOM 5722 HB3 PRO A 361 11.526 19.818 7.582 1.00 0.00 H +ATOM 5723 HG2 PRO A 361 12.249 20.629 10.317 1.00 0.00 H +ATOM 5724 HG3 PRO A 361 11.938 21.767 8.989 1.00 0.00 H +ATOM 5725 HD2 PRO A 361 9.810 21.161 10.617 1.00 0.00 H +ATOM 5726 HD3 PRO A 361 9.448 21.207 8.858 1.00 0.00 H +ATOM 5727 N ILE A 362 11.885 16.530 9.558 1.00 0.00 N +ATOM 5728 CA ILE A 362 12.666 15.486 10.274 1.00 0.00 C +ATOM 5729 C ILE A 362 14.044 16.113 10.474 1.00 0.00 C +ATOM 5730 O ILE A 362 14.644 16.565 9.510 1.00 0.00 O +ATOM 5731 CB ILE A 362 12.865 14.258 9.346 1.00 0.00 C +ATOM 5732 CG1 ILE A 362 11.579 13.439 9.055 1.00 0.00 C +ATOM 5733 CG2 ILE A 362 13.842 13.289 10.105 1.00 0.00 C +ATOM 5734 CD1 ILE A 362 11.552 12.590 7.785 1.00 0.00 C +ATOM 5735 H ILE A 362 11.794 16.491 8.550 1.00 0.00 H +ATOM 5736 HA ILE A 362 12.252 15.273 11.259 1.00 0.00 H +ATOM 5737 HB ILE A 362 13.316 14.500 8.384 1.00 0.00 H +ATOM 5738 HG12 ILE A 362 11.131 12.966 9.929 1.00 0.00 H +ATOM 5739 HG13 ILE A 362 10.834 14.179 8.760 1.00 0.00 H +ATOM 5740 HG21 ILE A 362 13.390 12.972 11.045 1.00 0.00 H +ATOM 5741 HG22 ILE A 362 14.835 13.714 10.247 1.00 0.00 H +ATOM 5742 HG23 ILE A 362 14.090 12.406 9.517 1.00 0.00 H +ATOM 5743 HD11 ILE A 362 10.699 11.912 7.739 1.00 0.00 H +ATOM 5744 HD12 ILE A 362 12.387 11.924 7.567 1.00 0.00 H +ATOM 5745 HD13 ILE A 362 11.406 13.236 6.920 1.00 0.00 H +ATOM 5746 N PRO A 363 14.617 16.101 11.674 1.00 0.00 N +ATOM 5747 CA PRO A 363 16.016 16.470 11.852 1.00 0.00 C +ATOM 5748 C PRO A 363 17.039 15.655 11.132 1.00 0.00 C +ATOM 5749 O PRO A 363 16.895 14.490 11.117 1.00 0.00 O +ATOM 5750 CB PRO A 363 16.278 16.379 13.415 1.00 0.00 C +ATOM 5751 CG PRO A 363 14.882 16.686 13.960 1.00 0.00 C +ATOM 5752 CD PRO A 363 13.987 15.875 12.934 1.00 0.00 C +ATOM 5753 HA PRO A 363 16.110 17.534 11.638 1.00 0.00 H +ATOM 5754 HB2 PRO A 363 16.667 15.421 13.759 1.00 0.00 H +ATOM 5755 HB3 PRO A 363 16.959 17.166 13.739 1.00 0.00 H +ATOM 5756 HG2 PRO A 363 14.880 16.314 14.984 1.00 0.00 H +ATOM 5757 HG3 PRO A 363 14.667 17.755 13.986 1.00 0.00 H +ATOM 5758 HD2 PRO A 363 14.020 14.809 13.191 1.00 0.00 H +ATOM 5759 HD3 PRO A 363 12.965 16.270 12.881 1.00 0.00 H +ATOM 5760 N ASP A 364 18.226 16.123 10.919 1.00 0.00 N +ATOM 5761 CA ASP A 364 19.288 15.266 10.359 1.00 0.00 C +ATOM 5762 C ASP A 364 19.862 14.290 11.374 1.00 0.00 C +ATOM 5763 O ASP A 364 20.213 13.182 11.018 1.00 0.00 O +ATOM 5764 CB ASP A 364 20.312 16.157 9.656 1.00 0.00 C +ATOM 5765 CG ASP A 364 19.876 17.218 8.624 1.00 0.00 C +ATOM 5766 OD1 ASP A 364 18.672 17.274 8.243 1.00 0.00 O +ATOM 5767 OD2 ASP A 364 20.733 17.895 8.072 1.00 0.00 O +ATOM 5768 H ASP A 364 18.384 17.115 11.049 1.00 0.00 H +ATOM 5769 HA ASP A 364 18.804 14.716 9.552 1.00 0.00 H +ATOM 5770 HB2 ASP A 364 20.683 16.698 10.526 1.00 0.00 H +ATOM 5771 HB3 ASP A 364 21.172 15.533 9.413 1.00 0.00 H +ATOM 5772 N ASP A 365 19.707 14.618 12.657 1.00 0.00 N +ATOM 5773 CA ASP A 365 20.062 13.700 13.741 1.00 0.00 C +ATOM 5774 C ASP A 365 19.097 12.513 13.999 1.00 0.00 C +ATOM 5775 O ASP A 365 19.434 11.473 14.511 1.00 0.00 O +ATOM 5776 CB ASP A 365 20.184 14.651 15.001 1.00 0.00 C +ATOM 5777 CG ASP A 365 21.247 15.776 15.001 1.00 0.00 C +ATOM 5778 OD1 ASP A 365 20.970 16.978 15.293 1.00 0.00 O +ATOM 5779 OD2 ASP A 365 22.460 15.501 14.907 1.00 0.00 O +ATOM 5780 H ASP A 365 19.457 15.574 12.880 1.00 0.00 H +ATOM 5781 HA ASP A 365 21.020 13.211 13.566 1.00 0.00 H +ATOM 5782 HB2 ASP A 365 19.227 15.160 15.121 1.00 0.00 H +ATOM 5783 HB3 ASP A 365 20.236 14.170 15.978 1.00 0.00 H +ATOM 5784 N VAL A 366 17.845 12.648 13.604 1.00 0.00 N +ATOM 5785 CA VAL A 366 16.682 11.697 13.536 1.00 0.00 C +ATOM 5786 C VAL A 366 16.623 11.104 12.131 1.00 0.00 C +ATOM 5787 O VAL A 366 16.425 9.964 12.097 1.00 0.00 O +ATOM 5788 CB VAL A 366 15.328 12.491 13.749 1.00 0.00 C +ATOM 5789 CG1 VAL A 366 14.062 11.602 13.572 1.00 0.00 C +ATOM 5790 CG2 VAL A 366 15.300 13.056 15.190 1.00 0.00 C +ATOM 5791 H VAL A 366 17.770 13.436 12.972 1.00 0.00 H +ATOM 5792 HA VAL A 366 16.818 10.867 14.229 1.00 0.00 H +ATOM 5793 HB VAL A 366 15.313 13.296 13.015 1.00 0.00 H +ATOM 5794 HG11 VAL A 366 13.991 10.731 14.224 1.00 0.00 H +ATOM 5795 HG12 VAL A 366 13.199 12.268 13.606 1.00 0.00 H +ATOM 5796 HG13 VAL A 366 14.121 11.174 12.571 1.00 0.00 H +ATOM 5797 HG21 VAL A 366 15.294 12.327 16.000 1.00 0.00 H +ATOM 5798 HG22 VAL A 366 14.356 13.574 15.358 1.00 0.00 H +ATOM 5799 HG23 VAL A 366 16.079 13.812 15.287 1.00 0.00 H +ATOM 5800 N LEU A 367 17.017 11.786 11.083 1.00 0.00 N +ATOM 5801 CA LEU A 367 17.018 11.286 9.640 1.00 0.00 C +ATOM 5802 C LEU A 367 18.157 10.225 9.643 1.00 0.00 C +ATOM 5803 O LEU A 367 18.029 9.155 9.080 1.00 0.00 O +ATOM 5804 CB LEU A 367 17.365 12.369 8.584 1.00 0.00 C +ATOM 5805 CG LEU A 367 17.290 11.827 7.124 1.00 0.00 C +ATOM 5806 CD1 LEU A 367 15.835 11.887 6.631 1.00 0.00 C +ATOM 5807 CD2 LEU A 367 18.140 12.732 6.240 1.00 0.00 C +ATOM 5808 H LEU A 367 17.141 12.786 11.189 1.00 0.00 H +ATOM 5809 HA LEU A 367 16.066 10.817 9.388 1.00 0.00 H +ATOM 5810 HB2 LEU A 367 16.590 13.119 8.746 1.00 0.00 H +ATOM 5811 HB3 LEU A 367 18.326 12.863 8.729 1.00 0.00 H +ATOM 5812 HG LEU A 367 17.658 10.801 7.147 1.00 0.00 H +ATOM 5813 HD11 LEU A 367 15.182 11.411 7.363 1.00 0.00 H +ATOM 5814 HD12 LEU A 367 15.683 11.536 5.610 1.00 0.00 H +ATOM 5815 HD13 LEU A 367 15.538 12.936 6.619 1.00 0.00 H +ATOM 5816 HD21 LEU A 367 17.897 12.544 5.194 1.00 0.00 H +ATOM 5817 HD22 LEU A 367 17.941 13.783 6.448 1.00 0.00 H +ATOM 5818 HD23 LEU A 367 19.185 12.508 6.452 1.00 0.00 H +ATOM 5819 N GLU A 368 19.295 10.594 10.295 1.00 0.00 N +ATOM 5820 CA GLU A 368 20.350 9.631 10.411 1.00 0.00 C +ATOM 5821 C GLU A 368 19.823 8.381 11.093 1.00 0.00 C +ATOM 5822 O GLU A 368 20.014 7.287 10.576 1.00 0.00 O +ATOM 5823 CB GLU A 368 21.573 10.316 11.138 1.00 0.00 C +ATOM 5824 CG GLU A 368 22.716 9.391 11.248 1.00 0.00 C +ATOM 5825 CD GLU A 368 23.361 8.920 9.953 1.00 0.00 C +ATOM 5826 OE1 GLU A 368 24.315 8.111 10.004 1.00 0.00 O +ATOM 5827 OE2 GLU A 368 22.874 9.259 8.835 1.00 0.00 O +ATOM 5828 H GLU A 368 19.421 11.567 10.546 1.00 0.00 H +ATOM 5829 HA GLU A 368 20.597 9.190 9.445 1.00 0.00 H +ATOM 5830 HB2 GLU A 368 21.866 11.164 10.519 1.00 0.00 H +ATOM 5831 HB3 GLU A 368 21.243 10.653 12.120 1.00 0.00 H +ATOM 5832 HG2 GLU A 368 23.447 9.937 11.846 1.00 0.00 H +ATOM 5833 HG3 GLU A 368 22.496 8.522 11.869 1.00 0.00 H +ATOM 5834 N LYS A 369 19.060 8.351 12.256 1.00 0.00 N +ATOM 5835 CA LYS A 369 18.550 7.190 12.915 1.00 0.00 C +ATOM 5836 C LYS A 369 17.426 6.514 12.153 1.00 0.00 C +ATOM 5837 O LYS A 369 17.450 5.294 12.012 1.00 0.00 O +ATOM 5838 CB LYS A 369 18.266 7.569 14.340 1.00 0.00 C +ATOM 5839 CG LYS A 369 19.517 7.816 15.184 1.00 0.00 C +ATOM 5840 CD LYS A 369 19.167 8.161 16.626 1.00 0.00 C +ATOM 5841 CE LYS A 369 20.590 8.159 17.192 1.00 0.00 C +ATOM 5842 NZ LYS A 369 20.607 8.639 18.530 1.00 0.00 N +ATOM 5843 H LYS A 369 18.709 9.234 12.608 1.00 0.00 H +ATOM 5844 HA LYS A 369 19.312 6.412 12.891 1.00 0.00 H +ATOM 5845 HB2 LYS A 369 17.606 8.434 14.404 1.00 0.00 H +ATOM 5846 HB3 LYS A 369 17.596 6.799 14.724 1.00 0.00 H +ATOM 5847 HG2 LYS A 369 20.099 6.895 15.197 1.00 0.00 H +ATOM 5848 HG3 LYS A 369 20.091 8.632 14.744 1.00 0.00 H +ATOM 5849 HD2 LYS A 369 18.694 9.137 16.734 1.00 0.00 H +ATOM 5850 HD3 LYS A 369 18.526 7.398 17.068 1.00 0.00 H +ATOM 5851 HE2 LYS A 369 20.946 7.138 17.054 1.00 0.00 H +ATOM 5852 HE3 LYS A 369 21.189 8.821 16.567 1.00 0.00 H +ATOM 5853 HZ1 LYS A 369 20.457 9.637 18.553 1.00 0.00 H +ATOM 5854 HZ2 LYS A 369 21.530 8.539 18.927 1.00 0.00 H +ATOM 5855 HZ3 LYS A 369 19.998 8.043 19.072 1.00 0.00 H +ATOM 5856 N LEU A 370 16.522 7.259 11.546 1.00 0.00 N +ATOM 5857 CA LEU A 370 15.490 6.621 10.762 1.00 0.00 C +ATOM 5858 C LEU A 370 16.129 5.728 9.671 1.00 0.00 C +ATOM 5859 O LEU A 370 15.699 4.608 9.395 1.00 0.00 O +ATOM 5860 CB LEU A 370 14.563 7.761 10.348 1.00 0.00 C +ATOM 5861 CG LEU A 370 13.563 7.285 9.279 1.00 0.00 C +ATOM 5862 CD1 LEU A 370 12.363 6.506 9.825 1.00 0.00 C +ATOM 5863 CD2 LEU A 370 12.966 8.504 8.551 1.00 0.00 C +ATOM 5864 H LEU A 370 16.446 8.262 11.665 1.00 0.00 H +ATOM 5865 HA LEU A 370 14.932 5.963 11.428 1.00 0.00 H +ATOM 5866 HB2 LEU A 370 14.110 8.081 11.286 1.00 0.00 H +ATOM 5867 HB3 LEU A 370 15.125 8.590 9.919 1.00 0.00 H +ATOM 5868 HG LEU A 370 14.046 6.652 8.535 1.00 0.00 H +ATOM 5869 HD11 LEU A 370 12.707 5.533 10.177 1.00 0.00 H +ATOM 5870 HD12 LEU A 370 11.625 6.333 9.042 1.00 0.00 H +ATOM 5871 HD13 LEU A 370 11.907 7.099 10.618 1.00 0.00 H +ATOM 5872 HD21 LEU A 370 12.103 8.163 7.981 1.00 0.00 H +ATOM 5873 HD22 LEU A 370 12.629 9.214 9.306 1.00 0.00 H +ATOM 5874 HD23 LEU A 370 13.737 8.971 7.938 1.00 0.00 H +ATOM 5875 N LEU A 371 17.088 6.235 8.983 1.00 0.00 N +ATOM 5876 CA LEU A 371 17.850 5.566 7.910 1.00 0.00 C +ATOM 5877 C LEU A 371 18.808 4.509 8.371 1.00 0.00 C +ATOM 5878 O LEU A 371 18.953 3.533 7.696 1.00 0.00 O +ATOM 5879 CB LEU A 371 18.659 6.580 7.082 1.00 0.00 C +ATOM 5880 CG LEU A 371 17.906 7.211 5.915 1.00 0.00 C +ATOM 5881 CD1 LEU A 371 16.518 7.813 6.198 1.00 0.00 C +ATOM 5882 CD2 LEU A 371 18.716 8.409 5.398 1.00 0.00 C +ATOM 5883 H LEU A 371 17.381 7.141 9.331 1.00 0.00 H +ATOM 5884 HA LEU A 371 17.187 5.092 7.186 1.00 0.00 H +ATOM 5885 HB2 LEU A 371 19.193 7.345 7.646 1.00 0.00 H +ATOM 5886 HB3 LEU A 371 19.485 6.076 6.580 1.00 0.00 H +ATOM 5887 HG LEU A 371 17.813 6.392 5.202 1.00 0.00 H +ATOM 5888 HD11 LEU A 371 15.907 7.001 6.592 1.00 0.00 H +ATOM 5889 HD12 LEU A 371 16.081 8.139 5.254 1.00 0.00 H +ATOM 5890 HD13 LEU A 371 16.339 8.534 6.996 1.00 0.00 H +ATOM 5891 HD21 LEU A 371 19.679 8.022 5.067 1.00 0.00 H +ATOM 5892 HD22 LEU A 371 18.180 8.957 4.623 1.00 0.00 H +ATOM 5893 HD23 LEU A 371 18.896 9.128 6.198 1.00 0.00 H +ATOM 5894 N SER A 372 19.365 4.687 9.532 1.00 0.00 N +ATOM 5895 CA SER A 372 20.310 3.702 10.156 1.00 0.00 C +ATOM 5896 C SER A 372 19.546 2.378 10.294 1.00 0.00 C +ATOM 5897 O SER A 372 20.189 1.333 10.168 1.00 0.00 O +ATOM 5898 CB SER A 372 20.713 4.062 11.526 1.00 0.00 C +ATOM 5899 OG SER A 372 21.620 5.155 11.344 1.00 0.00 O +ATOM 5900 H SER A 372 19.102 5.490 10.091 1.00 0.00 H +ATOM 5901 HA SER A 372 21.200 3.565 9.541 1.00 0.00 H +ATOM 5902 HB2 SER A 372 19.915 4.294 12.232 1.00 0.00 H +ATOM 5903 HB3 SER A 372 21.276 3.226 11.940 1.00 0.00 H +ATOM 5904 HG SER A 372 21.030 5.867 11.088 1.00 0.00 H +ATOM 5905 N LYS A 373 18.252 2.435 10.541 1.00 0.00 N +ATOM 5906 CA LYS A 373 17.471 1.175 10.761 1.00 0.00 C +ATOM 5907 C LYS A 373 17.379 0.298 9.462 1.00 0.00 C +ATOM 5908 O LYS A 373 16.969 -0.811 9.507 1.00 0.00 O +ATOM 5909 CB LYS A 373 16.012 1.437 11.270 1.00 0.00 C +ATOM 5910 CG LYS A 373 15.967 2.189 12.621 1.00 0.00 C +ATOM 5911 CD LYS A 373 14.590 2.411 13.071 1.00 0.00 C +ATOM 5912 CE LYS A 373 14.478 3.102 14.482 1.00 0.00 C +ATOM 5913 NZ LYS A 373 14.883 2.243 15.612 1.00 0.00 N +ATOM 5914 H LYS A 373 17.796 3.307 10.303 1.00 0.00 H +ATOM 5915 HA LYS A 373 17.876 0.586 11.584 1.00 0.00 H +ATOM 5916 HB2 LYS A 373 15.508 2.088 10.556 1.00 0.00 H +ATOM 5917 HB3 LYS A 373 15.489 0.504 11.482 1.00 0.00 H +ATOM 5918 HG2 LYS A 373 16.478 1.612 13.392 1.00 0.00 H +ATOM 5919 HG3 LYS A 373 16.491 3.140 12.521 1.00 0.00 H +ATOM 5920 HD2 LYS A 373 14.003 3.072 12.433 1.00 0.00 H +ATOM 5921 HD3 LYS A 373 14.044 1.468 13.053 1.00 0.00 H +ATOM 5922 HE2 LYS A 373 15.071 4.016 14.518 1.00 0.00 H +ATOM 5923 HE3 LYS A 373 13.407 3.295 14.545 1.00 0.00 H +ATOM 5924 HZ1 LYS A 373 14.258 1.472 15.799 1.00 0.00 H +ATOM 5925 HZ2 LYS A 373 14.871 2.864 16.408 1.00 0.00 H +ATOM 5926 HZ3 LYS A 373 15.869 2.022 15.593 1.00 0.00 H +ATOM 5927 N LEU A 374 17.788 0.872 8.292 1.00 0.00 N +ATOM 5928 CA LEU A 374 17.664 0.110 7.036 1.00 0.00 C +ATOM 5929 C LEU A 374 18.480 -1.196 7.019 1.00 0.00 C +ATOM 5930 O LEU A 374 18.022 -2.201 6.444 1.00 0.00 O +ATOM 5931 CB LEU A 374 17.952 1.026 5.759 1.00 0.00 C +ATOM 5932 CG LEU A 374 16.901 2.085 5.324 1.00 0.00 C +ATOM 5933 CD1 LEU A 374 17.390 2.800 4.095 1.00 0.00 C +ATOM 5934 CD2 LEU A 374 15.500 1.483 4.891 1.00 0.00 C +ATOM 5935 H LEU A 374 18.121 1.821 8.412 1.00 0.00 H +ATOM 5936 HA LEU A 374 16.653 -0.295 7.042 1.00 0.00 H +ATOM 5937 HB2 LEU A 374 18.889 1.525 6.007 1.00 0.00 H +ATOM 5938 HB3 LEU A 374 17.907 0.339 4.914 1.00 0.00 H +ATOM 5939 HG LEU A 374 16.872 2.869 6.080 1.00 0.00 H +ATOM 5940 HD11 LEU A 374 18.222 3.481 4.275 1.00 0.00 H +ATOM 5941 HD12 LEU A 374 16.639 3.347 3.524 1.00 0.00 H +ATOM 5942 HD13 LEU A 374 17.788 2.005 3.465 1.00 0.00 H +ATOM 5943 HD21 LEU A 374 14.874 1.080 5.688 1.00 0.00 H +ATOM 5944 HD22 LEU A 374 14.787 2.210 4.503 1.00 0.00 H +ATOM 5945 HD23 LEU A 374 15.730 0.717 4.150 1.00 0.00 H +ATOM 5946 N TYR A 375 19.626 -1.101 7.684 1.00 0.00 N +ATOM 5947 CA TYR A 375 20.668 -2.170 7.897 1.00 0.00 C +ATOM 5948 C TYR A 375 20.127 -3.294 8.835 1.00 0.00 C +ATOM 5949 O TYR A 375 20.802 -4.328 8.950 1.00 0.00 O +ATOM 5950 CB TYR A 375 21.866 -1.564 8.693 1.00 0.00 C +ATOM 5951 CG TYR A 375 22.669 -0.617 7.828 1.00 0.00 C +ATOM 5952 CD1 TYR A 375 23.812 -1.092 7.175 1.00 0.00 C +ATOM 5953 CD2 TYR A 375 22.278 0.800 7.623 1.00 0.00 C +ATOM 5954 CE1 TYR A 375 24.516 -0.194 6.358 1.00 0.00 C +ATOM 5955 CE2 TYR A 375 22.863 1.569 6.670 1.00 0.00 C +ATOM 5956 CZ TYR A 375 24.014 1.112 6.054 1.00 0.00 C +ATOM 5957 OH TYR A 375 24.681 1.813 5.081 1.00 0.00 O +ATOM 5958 H TYR A 375 19.808 -0.264 8.225 1.00 0.00 H +ATOM 5959 HA TYR A 375 20.969 -2.559 6.924 1.00 0.00 H +ATOM 5960 HB2 TYR A 375 21.499 -1.105 9.611 1.00 0.00 H +ATOM 5961 HB3 TYR A 375 22.521 -2.357 9.053 1.00 0.00 H +ATOM 5962 HD1 TYR A 375 24.235 -2.060 7.401 1.00 0.00 H +ATOM 5963 HD2 TYR A 375 21.498 1.244 8.223 1.00 0.00 H +ATOM 5964 HE1 TYR A 375 25.490 -0.493 6.000 1.00 0.00 H +ATOM 5965 HE2 TYR A 375 22.503 2.579 6.545 1.00 0.00 H +ATOM 5966 HH TYR A 375 25.476 1.340 4.827 1.00 0.00 H +ATOM 5967 N ASP A 376 19.011 -3.070 9.577 1.00 0.00 N +ATOM 5968 CA ASP A 376 18.417 -4.160 10.341 1.00 0.00 C +ATOM 5969 C ASP A 376 17.662 -5.106 9.425 1.00 0.00 C +ATOM 5970 O ASP A 376 17.839 -6.285 9.500 1.00 0.00 O +ATOM 5971 CB ASP A 376 17.419 -3.759 11.494 1.00 0.00 C +ATOM 5972 CG ASP A 376 17.873 -3.203 12.815 1.00 0.00 C +ATOM 5973 OD1 ASP A 376 17.116 -3.302 13.795 1.00 0.00 O +ATOM 5974 OD2 ASP A 376 19.002 -2.731 12.983 1.00 0.00 O +ATOM 5975 H ASP A 376 18.527 -2.200 9.391 1.00 0.00 H +ATOM 5976 HA ASP A 376 19.250 -4.739 10.738 1.00 0.00 H +ATOM 5977 HB2 ASP A 376 16.565 -3.196 11.120 1.00 0.00 H +ATOM 5978 HB3 ASP A 376 16.857 -4.627 11.839 1.00 0.00 H +ATOM 5979 N GLU A 377 16.821 -4.612 8.540 1.00 0.00 N +ATOM 5980 CA GLU A 377 16.253 -5.361 7.458 1.00 0.00 C +ATOM 5981 C GLU A 377 17.330 -5.815 6.451 1.00 0.00 C +ATOM 5982 O GLU A 377 18.295 -5.096 6.138 1.00 0.00 O +ATOM 5983 CB GLU A 377 15.135 -4.656 6.735 1.00 0.00 C +ATOM 5984 CG GLU A 377 14.407 -5.469 5.695 1.00 0.00 C +ATOM 5985 CD GLU A 377 13.771 -6.832 6.184 1.00 0.00 C +ATOM 5986 OE1 GLU A 377 13.124 -6.813 7.258 1.00 0.00 O +ATOM 5987 OE2 GLU A 377 13.929 -7.880 5.455 1.00 0.00 O +ATOM 5988 H GLU A 377 16.586 -3.627 8.565 1.00 0.00 H +ATOM 5989 HA GLU A 377 15.819 -6.282 7.846 1.00 0.00 H +ATOM 5990 HB2 GLU A 377 14.487 -4.136 7.441 1.00 0.00 H +ATOM 5991 HB3 GLU A 377 15.648 -3.857 6.200 1.00 0.00 H +ATOM 5992 HG2 GLU A 377 13.604 -4.830 5.328 1.00 0.00 H +ATOM 5993 HG3 GLU A 377 15.041 -5.677 4.833 1.00 0.00 H +ATOM 5994 N GLU A 378 17.115 -6.947 5.763 1.00 0.00 N +ATOM 5995 CA GLU A 378 18.023 -7.581 4.787 1.00 0.00 C +ATOM 5996 C GLU A 378 18.261 -6.602 3.612 1.00 0.00 C +ATOM 5997 O GLU A 378 17.305 -5.880 3.236 1.00 0.00 O +ATOM 5998 CB GLU A 378 17.400 -8.890 4.264 1.00 0.00 C +ATOM 5999 CG GLU A 378 18.059 -9.524 2.989 1.00 0.00 C +ATOM 6000 CD GLU A 378 19.060 -10.535 3.373 1.00 0.00 C +ATOM 6001 OE1 GLU A 378 20.199 -10.111 3.758 1.00 0.00 O +ATOM 6002 OE2 GLU A 378 18.836 -11.771 3.347 1.00 0.00 O +ATOM 6003 H GLU A 378 16.236 -7.445 5.830 1.00 0.00 H +ATOM 6004 HA GLU A 378 18.986 -7.760 5.266 1.00 0.00 H +ATOM 6005 HB2 GLU A 378 17.421 -9.669 5.026 1.00 0.00 H +ATOM 6006 HB3 GLU A 378 16.344 -8.712 4.062 1.00 0.00 H +ATOM 6007 HG2 GLU A 378 17.291 -10.055 2.427 1.00 0.00 H +ATOM 6008 HG3 GLU A 378 18.467 -8.776 2.310 1.00 0.00 H +ATOM 6009 N THR A 379 19.401 -6.537 2.969 1.00 0.00 N +ATOM 6010 CA THR A 379 19.726 -5.535 1.944 1.00 0.00 C +ATOM 6011 C THR A 379 18.792 -5.473 0.791 1.00 0.00 C +ATOM 6012 O THR A 379 18.583 -6.449 0.138 1.00 0.00 O +ATOM 6013 CB THR A 379 21.183 -5.706 1.431 1.00 0.00 C +ATOM 6014 CG2 THR A 379 21.677 -4.599 0.426 1.00 0.00 C +ATOM 6015 OG1 THR A 379 22.059 -5.624 2.517 1.00 0.00 O +ATOM 6016 H THR A 379 20.101 -7.176 3.327 1.00 0.00 H +ATOM 6017 HA THR A 379 19.503 -4.549 2.351 1.00 0.00 H +ATOM 6018 HB THR A 379 21.264 -6.684 0.956 1.00 0.00 H +ATOM 6019 HG1 THR A 379 22.064 -6.330 3.168 1.00 0.00 H +ATOM 6020 HG21 THR A 379 21.414 -3.673 0.937 1.00 0.00 H +ATOM 6021 HG22 THR A 379 21.095 -4.622 -0.495 1.00 0.00 H +ATOM 6022 HG23 THR A 379 22.747 -4.603 0.221 1.00 0.00 H +ATOM 6023 N GLY A 380 18.247 -4.296 0.518 1.00 0.00 N +ATOM 6024 CA GLY A 380 17.227 -4.017 -0.445 1.00 0.00 C +ATOM 6025 C GLY A 380 15.825 -4.568 -0.145 1.00 0.00 C +ATOM 6026 O GLY A 380 14.995 -4.317 -0.976 1.00 0.00 O +ATOM 6027 H GLY A 380 18.346 -3.629 1.274 1.00 0.00 H +ATOM 6028 HA2 GLY A 380 17.142 -2.930 -0.462 1.00 0.00 H +ATOM 6029 HA3 GLY A 380 17.525 -4.329 -1.446 1.00 0.00 H +ATOM 6030 N GLH A 381 15.582 -5.302 0.932 1.00 0.00 N +ATOM 6031 CA GLH A 381 14.265 -5.823 1.247 1.00 0.00 C +ATOM 6032 C GLH A 381 13.387 -4.697 1.902 1.00 0.00 C +ATOM 6033 O GLH A 381 12.189 -4.759 1.648 1.00 0.00 O +ATOM 6034 CB GLH A 381 14.396 -7.206 1.974 1.00 0.00 C +ATOM 6035 CG GLH A 381 13.056 -7.793 2.424 1.00 0.00 C +ATOM 6036 CD GLH A 381 13.142 -9.321 2.677 1.00 0.00 C +ATOM 6037 OE1 GLH A 381 12.863 -10.122 1.803 1.00 0.00 O +ATOM 6038 OE2 GLH A 381 13.976 -9.720 3.743 1.00 0.00 O +ATOM 6039 H GLH A 381 16.400 -5.554 1.473 1.00 0.00 H +ATOM 6040 HA GLH A 381 13.804 -5.894 0.262 1.00 0.00 H +ATOM 6041 HB2 GLH A 381 14.775 -7.966 1.291 1.00 0.00 H +ATOM 6042 HB3 GLH A 381 15.076 -7.205 2.826 1.00 0.00 H +ATOM 6043 HG2 GLH A 381 12.637 -7.387 3.344 1.00 0.00 H +ATOM 6044 HG3 GLH A 381 12.400 -7.631 1.569 1.00 0.00 H +ATOM 6045 HE2 GLH A 381 14.051 -8.955 4.318 1.00 0.00 H +ATOM 6046 N GLY A 382 13.952 -3.771 2.643 1.00 0.00 N +ATOM 6047 CA GLY A 382 13.235 -2.644 3.299 1.00 0.00 C +ATOM 6048 C GLY A 382 13.020 -1.437 2.371 1.00 0.00 C +ATOM 6049 O GLY A 382 13.873 -1.161 1.521 1.00 0.00 O +ATOM 6050 H GLY A 382 14.960 -3.841 2.719 1.00 0.00 H +ATOM 6051 HA2 GLY A 382 12.332 -3.119 3.683 1.00 0.00 H +ATOM 6052 HA3 GLY A 382 13.925 -2.271 4.056 1.00 0.00 H +ATOM 6053 N TYR A 383 11.953 -0.647 2.592 1.00 0.00 N +ATOM 6054 CA TYR A 383 11.858 0.616 1.869 1.00 0.00 C +ATOM 6055 C TYR A 383 11.226 1.717 2.800 1.00 0.00 C +ATOM 6056 O TYR A 383 10.358 1.409 3.622 1.00 0.00 O +ATOM 6057 CB TYR A 383 11.283 0.456 0.519 1.00 0.00 C +ATOM 6058 CG TYR A 383 11.500 1.670 -0.429 1.00 0.00 C +ATOM 6059 CD1 TYR A 383 10.308 2.224 -1.034 1.00 0.00 C +ATOM 6060 CD2 TYR A 383 12.734 2.281 -0.693 1.00 0.00 C +ATOM 6061 CE1 TYR A 383 10.375 3.419 -1.777 1.00 0.00 C +ATOM 6062 CE2 TYR A 383 12.787 3.411 -1.603 1.00 0.00 C +ATOM 6063 CZ TYR A 383 11.615 4.014 -2.079 1.00 0.00 C +ATOM 6064 OH TYR A 383 11.715 5.157 -2.786 1.00 0.00 O +ATOM 6065 H TYR A 383 11.268 -0.903 3.293 1.00 0.00 H +ATOM 6066 HA TYR A 383 12.823 1.113 1.770 1.00 0.00 H +ATOM 6067 HB2 TYR A 383 11.843 -0.387 0.114 1.00 0.00 H +ATOM 6068 HB3 TYR A 383 10.257 0.106 0.636 1.00 0.00 H +ATOM 6069 HD1 TYR A 383 9.332 1.792 -0.871 1.00 0.00 H +ATOM 6070 HD2 TYR A 383 13.619 1.814 -0.286 1.00 0.00 H +ATOM 6071 HE1 TYR A 383 9.453 3.910 -2.052 1.00 0.00 H +ATOM 6072 HE2 TYR A 383 13.714 3.917 -1.830 1.00 0.00 H +ATOM 6073 HH TYR A 383 10.830 5.431 -3.037 1.00 0.00 H +ATOM 6074 N ILE A 384 11.546 3.010 2.679 1.00 0.00 N +ATOM 6075 CA ILE A 384 10.861 4.070 3.427 1.00 0.00 C +ATOM 6076 C ILE A 384 10.805 5.205 2.426 1.00 0.00 C +ATOM 6077 O ILE A 384 11.767 5.413 1.713 1.00 0.00 O +ATOM 6078 CB ILE A 384 11.675 4.563 4.634 1.00 0.00 C +ATOM 6079 CG1 ILE A 384 11.937 3.499 5.650 1.00 0.00 C +ATOM 6080 CG2 ILE A 384 11.109 5.843 5.333 1.00 0.00 C +ATOM 6081 CD1 ILE A 384 12.748 3.898 6.888 1.00 0.00 C +ATOM 6082 H ILE A 384 12.040 3.347 1.861 1.00 0.00 H +ATOM 6083 HA ILE A 384 9.912 3.704 3.818 1.00 0.00 H +ATOM 6084 HB ILE A 384 12.620 4.839 4.167 1.00 0.00 H +ATOM 6085 HG12 ILE A 384 11.003 3.117 6.061 1.00 0.00 H +ATOM 6086 HG13 ILE A 384 12.410 2.592 5.273 1.00 0.00 H +ATOM 6087 HG21 ILE A 384 10.147 5.694 5.823 1.00 0.00 H +ATOM 6088 HG22 ILE A 384 10.902 6.581 4.558 1.00 0.00 H +ATOM 6089 HG23 ILE A 384 11.843 6.349 5.960 1.00 0.00 H +ATOM 6090 HD11 ILE A 384 13.116 2.981 7.349 1.00 0.00 H +ATOM 6091 HD12 ILE A 384 12.210 4.430 7.673 1.00 0.00 H +ATOM 6092 HD13 ILE A 384 13.591 4.550 6.658 1.00 0.00 H +ATOM 6093 N GLU A 385 9.746 5.894 2.350 1.00 0.00 N +ATOM 6094 CA GLU A 385 9.505 7.049 1.354 1.00 0.00 C +ATOM 6095 C GLU A 385 8.665 8.102 2.018 1.00 0.00 C +ATOM 6096 O GLU A 385 7.791 7.819 2.829 1.00 0.00 O +ATOM 6097 CB GLU A 385 8.771 6.520 0.128 1.00 0.00 C +ATOM 6098 CG GLU A 385 8.171 7.420 -0.975 1.00 0.00 C +ATOM 6099 CD GLU A 385 7.863 6.515 -2.150 1.00 0.00 C +ATOM 6100 OE1 GLU A 385 8.725 6.446 -3.064 1.00 0.00 O +ATOM 6101 OE2 GLU A 385 6.719 5.996 -2.196 1.00 0.00 O +ATOM 6102 H GLU A 385 8.998 5.717 3.010 1.00 0.00 H +ATOM 6103 HA GLU A 385 10.452 7.487 1.039 1.00 0.00 H +ATOM 6104 HB2 GLU A 385 9.404 5.816 -0.412 1.00 0.00 H +ATOM 6105 HB3 GLU A 385 7.969 5.885 0.503 1.00 0.00 H +ATOM 6106 HG2 GLU A 385 7.285 7.907 -0.568 1.00 0.00 H +ATOM 6107 HG3 GLU A 385 8.782 8.272 -1.273 1.00 0.00 H +ATOM 6108 N PHE A 386 8.847 9.347 1.610 1.00 0.00 N +ATOM 6109 CA PHE A 386 8.214 10.608 2.081 1.00 0.00 C +ATOM 6110 C PHE A 386 7.948 11.706 0.948 1.00 0.00 C +ATOM 6111 O PHE A 386 8.862 12.012 0.168 1.00 0.00 O +ATOM 6112 CB PHE A 386 8.849 11.307 3.340 1.00 0.00 C +ATOM 6113 CG PHE A 386 10.221 12.016 3.118 1.00 0.00 C +ATOM 6114 CD1 PHE A 386 10.477 13.245 3.688 1.00 0.00 C +ATOM 6115 CD2 PHE A 386 11.325 11.469 2.387 1.00 0.00 C +ATOM 6116 CE1 PHE A 386 11.749 13.877 3.728 1.00 0.00 C +ATOM 6117 CE2 PHE A 386 12.633 12.107 2.428 1.00 0.00 C +ATOM 6118 CZ PHE A 386 12.906 13.284 3.196 1.00 0.00 C +ATOM 6119 H PHE A 386 9.407 9.599 0.804 1.00 0.00 H +ATOM 6120 HA PHE A 386 7.237 10.311 2.463 1.00 0.00 H +ATOM 6121 HB2 PHE A 386 8.162 12.046 3.753 1.00 0.00 H +ATOM 6122 HB3 PHE A 386 8.892 10.693 4.240 1.00 0.00 H +ATOM 6123 HD1 PHE A 386 9.660 13.781 4.149 1.00 0.00 H +ATOM 6124 HD2 PHE A 386 11.380 10.505 1.903 1.00 0.00 H +ATOM 6125 HE1 PHE A 386 11.789 14.842 4.209 1.00 0.00 H +ATOM 6126 HE2 PHE A 386 13.424 11.622 1.874 1.00 0.00 H +ATOM 6127 HZ PHE A 386 13.915 13.661 3.272 1.00 0.00 H +ATOM 6128 N PHE A 387 6.725 12.242 0.840 1.00 0.00 N +ATOM 6129 CA PHE A 387 6.312 13.052 -0.354 1.00 0.00 C +ATOM 6130 C PHE A 387 5.322 14.185 0.071 1.00 0.00 C +ATOM 6131 O PHE A 387 4.442 13.932 0.859 1.00 0.00 O +ATOM 6132 CB PHE A 387 5.696 12.020 -1.317 1.00 0.00 C +ATOM 6133 CG PHE A 387 4.553 11.139 -0.823 1.00 0.00 C +ATOM 6134 CD1 PHE A 387 4.753 10.057 0.043 1.00 0.00 C +ATOM 6135 CD2 PHE A 387 3.226 11.431 -1.255 1.00 0.00 C +ATOM 6136 CE1 PHE A 387 3.643 9.306 0.456 1.00 0.00 C +ATOM 6137 CE2 PHE A 387 2.100 10.702 -0.826 1.00 0.00 C +ATOM 6138 CZ PHE A 387 2.305 9.672 0.100 1.00 0.00 C +ATOM 6139 H PHE A 387 6.084 12.240 1.624 1.00 0.00 H +ATOM 6140 HA PHE A 387 7.138 13.511 -0.898 1.00 0.00 H +ATOM 6141 HB2 PHE A 387 5.288 12.526 -2.192 1.00 0.00 H +ATOM 6142 HB3 PHE A 387 6.507 11.316 -1.501 1.00 0.00 H +ATOM 6143 HD1 PHE A 387 5.737 9.690 0.294 1.00 0.00 H +ATOM 6144 HD2 PHE A 387 3.114 12.286 -1.906 1.00 0.00 H +ATOM 6145 HE1 PHE A 387 3.769 8.442 1.090 1.00 0.00 H +ATOM 6146 HE2 PHE A 387 1.104 11.058 -1.043 1.00 0.00 H +ATOM 6147 HZ PHE A 387 1.440 9.118 0.434 1.00 0.00 H +ATOM 6148 N PRO A 388 5.471 15.439 -0.424 1.00 0.00 N +ATOM 6149 CA PRO A 388 4.497 16.503 -0.126 1.00 0.00 C +ATOM 6150 C PRO A 388 3.074 16.232 -0.737 1.00 0.00 C +ATOM 6151 O PRO A 388 2.940 15.473 -1.654 1.00 0.00 O +ATOM 6152 CB PRO A 388 5.039 17.876 -0.763 1.00 0.00 C +ATOM 6153 CG PRO A 388 5.975 17.329 -1.852 1.00 0.00 C +ATOM 6154 CD PRO A 388 6.572 16.007 -1.262 1.00 0.00 C +ATOM 6155 HA PRO A 388 4.496 16.568 0.962 1.00 0.00 H +ATOM 6156 HB2 PRO A 388 4.268 18.512 -1.197 1.00 0.00 H +ATOM 6157 HB3 PRO A 388 5.612 18.237 0.091 1.00 0.00 H +ATOM 6158 HG2 PRO A 388 5.347 16.927 -2.647 1.00 0.00 H +ATOM 6159 HG3 PRO A 388 6.769 18.022 -2.130 1.00 0.00 H +ATOM 6160 HD2 PRO A 388 6.938 15.350 -2.061 1.00 0.00 H +ATOM 6161 HD3 PRO A 388 7.416 16.246 -0.602 1.00 0.00 H +ATOM 6162 N TYR A 389 2.056 16.931 -0.179 1.00 0.00 N +ATOM 6163 CA TYR A 389 0.619 16.571 -0.243 1.00 0.00 C +ATOM 6164 C TYR A 389 -0.358 17.784 -0.384 1.00 0.00 C +ATOM 6165 O TYR A 389 -1.497 17.544 -0.874 1.00 0.00 O +ATOM 6166 CB TYR A 389 0.210 15.824 1.021 1.00 0.00 C +ATOM 6167 CG TYR A 389 -0.671 14.538 0.788 1.00 0.00 C +ATOM 6168 CD1 TYR A 389 -2.033 14.589 1.039 1.00 0.00 C +ATOM 6169 CD2 TYR A 389 -0.101 13.343 0.496 1.00 0.00 C +ATOM 6170 CE1 TYR A 389 -2.792 13.453 1.119 1.00 0.00 C +ATOM 6171 CE2 TYR A 389 -0.852 12.129 0.535 1.00 0.00 C +ATOM 6172 CZ TYR A 389 -2.213 12.214 0.896 1.00 0.00 C +ATOM 6173 OH TYR A 389 -2.934 11.056 0.931 1.00 0.00 O +ATOM 6174 H TYR A 389 2.248 17.689 0.466 1.00 0.00 H +ATOM 6175 HA TYR A 389 0.456 15.894 -1.082 1.00 0.00 H +ATOM 6176 HB2 TYR A 389 1.139 15.454 1.455 1.00 0.00 H +ATOM 6177 HB3 TYR A 389 -0.062 16.510 1.822 1.00 0.00 H +ATOM 6178 HD1 TYR A 389 -2.467 15.558 1.238 1.00 0.00 H +ATOM 6179 HD2 TYR A 389 0.975 13.314 0.409 1.00 0.00 H +ATOM 6180 HE1 TYR A 389 -3.842 13.453 1.373 1.00 0.00 H +ATOM 6181 HE2 TYR A 389 -0.341 11.184 0.425 1.00 0.00 H +ATOM 6182 HH TYR A 389 -2.342 10.299 0.945 1.00 0.00 H +ATOM 6183 N GLY A 390 0.104 19.023 -0.181 1.00 0.00 N +ATOM 6184 CA GLY A 390 -0.731 20.248 -0.211 1.00 0.00 C +ATOM 6185 C GLY A 390 -0.928 20.894 -1.599 1.00 0.00 C +ATOM 6186 O GLY A 390 -1.745 20.354 -2.313 1.00 0.00 O +ATOM 6187 H GLY A 390 1.077 19.142 0.076 1.00 0.00 H +ATOM 6188 HA2 GLY A 390 -1.717 20.029 0.197 1.00 0.00 H +ATOM 6189 HA3 GLY A 390 -0.247 20.906 0.510 1.00 0.00 H +ATOM 6190 N GLY A 391 -0.423 22.104 -1.822 1.00 0.00 N +ATOM 6191 CA GLY A 391 -0.784 22.860 -3.036 1.00 0.00 C +ATOM 6192 C GLY A 391 -2.317 23.112 -2.998 1.00 0.00 C +ATOM 6193 O GLY A 391 -2.841 23.518 -1.922 1.00 0.00 O +ATOM 6194 H GLY A 391 0.201 22.549 -1.160 1.00 0.00 H +ATOM 6195 HA2 GLY A 391 -0.254 23.812 -3.077 1.00 0.00 H +ATOM 6196 HA3 GLY A 391 -0.561 22.244 -3.906 1.00 0.00 H +ATOM 6197 N LYS A 392 -2.958 22.784 -4.106 1.00 0.00 N +ATOM 6198 CA LYS A 392 -4.442 22.885 -4.327 1.00 0.00 C +ATOM 6199 C LYS A 392 -5.134 22.132 -3.188 1.00 0.00 C +ATOM 6200 O LYS A 392 -6.123 22.619 -2.671 1.00 0.00 O +ATOM 6201 CB LYS A 392 -4.763 22.244 -5.657 1.00 0.00 C +ATOM 6202 CG LYS A 392 -6.211 22.284 -6.115 1.00 0.00 C +ATOM 6203 CD LYS A 392 -6.825 23.615 -6.388 1.00 0.00 C +ATOM 6204 CE LYS A 392 -8.271 23.581 -6.849 1.00 0.00 C +ATOM 6205 NZ LYS A 392 -8.822 24.885 -7.254 1.00 0.00 N +ATOM 6206 H LYS A 392 -2.355 22.562 -4.889 1.00 0.00 H +ATOM 6207 HA LYS A 392 -4.660 23.952 -4.304 1.00 0.00 H +ATOM 6208 HB2 LYS A 392 -4.148 22.791 -6.372 1.00 0.00 H +ATOM 6209 HB3 LYS A 392 -4.507 21.187 -5.581 1.00 0.00 H +ATOM 6210 HG2 LYS A 392 -6.245 21.643 -6.995 1.00 0.00 H +ATOM 6211 HG3 LYS A 392 -6.831 21.730 -5.409 1.00 0.00 H +ATOM 6212 HD2 LYS A 392 -6.713 24.148 -5.443 1.00 0.00 H +ATOM 6213 HD3 LYS A 392 -6.218 24.073 -7.169 1.00 0.00 H +ATOM 6214 HE2 LYS A 392 -8.301 22.982 -7.759 1.00 0.00 H +ATOM 6215 HE3 LYS A 392 -8.961 23.183 -6.105 1.00 0.00 H +ATOM 6216 HZ1 LYS A 392 -9.719 24.735 -7.694 1.00 0.00 H +ATOM 6217 HZ2 LYS A 392 -8.300 25.278 -8.024 1.00 0.00 H +ATOM 6218 HZ3 LYS A 392 -8.921 25.514 -6.470 1.00 0.00 H +ATOM 6219 N MET A 393 -4.520 21.059 -2.687 1.00 0.00 N +ATOM 6220 CA MET A 393 -5.118 20.279 -1.550 1.00 0.00 C +ATOM 6221 C MET A 393 -5.327 21.114 -0.313 1.00 0.00 C +ATOM 6222 O MET A 393 -6.433 21.109 0.287 1.00 0.00 O +ATOM 6223 CB MET A 393 -4.390 18.975 -1.248 1.00 0.00 C +ATOM 6224 CG MET A 393 -4.853 17.767 -0.464 1.00 0.00 C +ATOM 6225 SD MET A 393 -5.261 18.106 1.262 1.00 0.00 S +ATOM 6226 CE MET A 393 -3.693 18.665 1.920 1.00 0.00 C +ATOM 6227 H MET A 393 -3.598 20.831 -3.039 1.00 0.00 H +ATOM 6228 HA MET A 393 -6.090 19.992 -1.952 1.00 0.00 H +ATOM 6229 HB2 MET A 393 -3.880 18.629 -2.147 1.00 0.00 H +ATOM 6230 HB3 MET A 393 -3.475 19.330 -0.774 1.00 0.00 H +ATOM 6231 HG2 MET A 393 -5.808 17.496 -0.916 1.00 0.00 H +ATOM 6232 HG3 MET A 393 -4.156 16.934 -0.555 1.00 0.00 H +ATOM 6233 HE1 MET A 393 -2.823 18.053 1.651 1.00 0.00 H +ATOM 6234 HE2 MET A 393 -3.612 19.720 1.627 1.00 0.00 H +ATOM 6235 HE3 MET A 393 -3.790 18.829 3.000 1.00 0.00 H +ATOM 6236 N SER A 394 -4.423 21.979 -0.008 1.00 0.00 N +ATOM 6237 CA SER A 394 -4.517 22.783 1.244 1.00 0.00 C +ATOM 6238 C SER A 394 -5.551 23.922 1.095 1.00 0.00 C +ATOM 6239 O SER A 394 -6.235 24.240 2.107 1.00 0.00 O +ATOM 6240 CB SER A 394 -3.146 23.320 1.635 1.00 0.00 C +ATOM 6241 OG SER A 394 -2.050 22.358 1.694 1.00 0.00 O +ATOM 6242 H SER A 394 -3.552 22.041 -0.522 1.00 0.00 H +ATOM 6243 HA SER A 394 -4.800 22.248 2.151 1.00 0.00 H +ATOM 6244 HB2 SER A 394 -2.903 24.130 0.947 1.00 0.00 H +ATOM 6245 HB3 SER A 394 -3.241 23.804 2.608 1.00 0.00 H +ATOM 6246 HG SER A 394 -1.243 22.857 1.839 1.00 0.00 H +ATOM 6247 N LYS A 395 -5.697 24.561 -0.078 1.00 0.00 N +ATOM 6248 CA LYS A 395 -6.629 25.684 -0.284 1.00 0.00 C +ATOM 6249 C LYS A 395 -8.070 25.258 -0.110 1.00 0.00 C +ATOM 6250 O LYS A 395 -8.881 25.992 0.389 1.00 0.00 O +ATOM 6251 CB LYS A 395 -6.537 26.238 -1.655 1.00 0.00 C +ATOM 6252 CG LYS A 395 -5.200 27.004 -1.819 1.00 0.00 C +ATOM 6253 CD LYS A 395 -4.965 27.586 -3.215 1.00 0.00 C +ATOM 6254 CE LYS A 395 -3.846 28.679 -3.217 1.00 0.00 C +ATOM 6255 NZ LYS A 395 -2.456 28.194 -3.333 1.00 0.00 N +ATOM 6256 H LYS A 395 -5.027 24.310 -0.796 1.00 0.00 H +ATOM 6257 HA LYS A 395 -6.446 26.509 0.405 1.00 0.00 H +ATOM 6258 HB2 LYS A 395 -6.713 25.463 -2.402 1.00 0.00 H +ATOM 6259 HB3 LYS A 395 -7.419 26.856 -1.816 1.00 0.00 H +ATOM 6260 HG2 LYS A 395 -5.263 27.843 -1.127 1.00 0.00 H +ATOM 6261 HG3 LYS A 395 -4.320 26.431 -1.526 1.00 0.00 H +ATOM 6262 HD2 LYS A 395 -4.820 26.860 -4.015 1.00 0.00 H +ATOM 6263 HD3 LYS A 395 -5.891 28.081 -3.508 1.00 0.00 H +ATOM 6264 HE2 LYS A 395 -4.151 29.355 -4.016 1.00 0.00 H +ATOM 6265 HE3 LYS A 395 -4.103 29.236 -2.315 1.00 0.00 H +ATOM 6266 HZ1 LYS A 395 -2.117 27.636 -2.562 1.00 0.00 H +ATOM 6267 HZ2 LYS A 395 -1.821 28.980 -3.347 1.00 0.00 H +ATOM 6268 HZ3 LYS A 395 -2.356 27.711 -4.214 1.00 0.00 H +ATOM 6269 N ILE A 396 -8.441 24.040 -0.490 1.00 0.00 N +ATOM 6270 CA ILE A 396 -9.824 23.510 -0.466 1.00 0.00 C +ATOM 6271 C ILE A 396 -10.343 23.448 0.914 1.00 0.00 C +ATOM 6272 O ILE A 396 -9.554 23.338 1.824 1.00 0.00 O +ATOM 6273 CB ILE A 396 -9.814 22.093 -1.147 1.00 0.00 C +ATOM 6274 CG1 ILE A 396 -9.566 22.180 -2.672 1.00 0.00 C +ATOM 6275 CG2 ILE A 396 -11.113 21.195 -0.872 1.00 0.00 C +ATOM 6276 CD1 ILE A 396 -9.160 20.880 -3.379 1.00 0.00 C +ATOM 6277 H ILE A 396 -7.728 23.388 -0.797 1.00 0.00 H +ATOM 6278 HA ILE A 396 -10.451 24.127 -1.111 1.00 0.00 H +ATOM 6279 HB ILE A 396 -9.016 21.597 -0.596 1.00 0.00 H +ATOM 6280 HG12 ILE A 396 -10.483 22.566 -3.118 1.00 0.00 H +ATOM 6281 HG13 ILE A 396 -8.731 22.865 -2.817 1.00 0.00 H +ATOM 6282 HG21 ILE A 396 -12.063 21.667 -1.123 1.00 0.00 H +ATOM 6283 HG22 ILE A 396 -11.146 20.944 0.189 1.00 0.00 H +ATOM 6284 HG23 ILE A 396 -11.054 20.312 -1.507 1.00 0.00 H +ATOM 6285 HD11 ILE A 396 -8.513 21.099 -4.229 1.00 0.00 H +ATOM 6286 HD12 ILE A 396 -10.120 20.444 -3.655 1.00 0.00 H +ATOM 6287 HD13 ILE A 396 -8.656 20.212 -2.681 1.00 0.00 H +ATOM 6288 N SER A 397 -11.666 23.646 1.070 1.00 0.00 N +ATOM 6289 CA SER A 397 -12.301 23.708 2.404 1.00 0.00 C +ATOM 6290 C SER A 397 -12.072 22.489 3.302 1.00 0.00 C +ATOM 6291 O SER A 397 -12.220 21.343 2.872 1.00 0.00 O +ATOM 6292 CB SER A 397 -13.810 24.089 2.322 1.00 0.00 C +ATOM 6293 OG SER A 397 -14.403 24.195 3.600 1.00 0.00 O +ATOM 6294 H SER A 397 -12.130 23.752 0.176 1.00 0.00 H +ATOM 6295 HA SER A 397 -11.865 24.587 2.879 1.00 0.00 H +ATOM 6296 HB2 SER A 397 -13.906 25.051 1.819 1.00 0.00 H +ATOM 6297 HB3 SER A 397 -14.463 23.452 1.725 1.00 0.00 H +ATOM 6298 HG SER A 397 -15.347 24.175 3.426 1.00 0.00 H +ATOM 6299 N GLU A 398 -11.853 22.758 4.618 1.00 0.00 N +ATOM 6300 CA GLU A 398 -11.732 21.673 5.608 1.00 0.00 C +ATOM 6301 C GLU A 398 -13.064 21.025 5.966 1.00 0.00 C +ATOM 6302 O GLU A 398 -13.184 19.945 6.486 1.00 0.00 O +ATOM 6303 CB GLU A 398 -11.130 22.304 6.862 1.00 0.00 C +ATOM 6304 CG GLU A 398 -10.326 21.330 7.788 1.00 0.00 C +ATOM 6305 CD GLU A 398 -9.588 21.912 9.000 1.00 0.00 C +ATOM 6306 OE1 GLU A 398 -9.034 23.047 8.861 1.00 0.00 O +ATOM 6307 OE2 GLU A 398 -9.709 21.432 10.162 1.00 0.00 O +ATOM 6308 H GLU A 398 -11.553 23.698 4.844 1.00 0.00 H +ATOM 6309 HA GLU A 398 -11.069 20.899 5.224 1.00 0.00 H +ATOM 6310 HB2 GLU A 398 -10.422 23.076 6.560 1.00 0.00 H +ATOM 6311 HB3 GLU A 398 -11.842 22.857 7.473 1.00 0.00 H +ATOM 6312 HG2 GLU A 398 -11.046 20.626 8.203 1.00 0.00 H +ATOM 6313 HG3 GLU A 398 -9.688 20.757 7.116 1.00 0.00 H +ATOM 6314 N SER A 399 -14.143 21.735 5.579 1.00 0.00 N +ATOM 6315 CA SER A 399 -15.456 21.071 5.640 1.00 0.00 C +ATOM 6316 C SER A 399 -15.791 20.031 4.518 1.00 0.00 C +ATOM 6317 O SER A 399 -16.878 19.493 4.455 1.00 0.00 O +ATOM 6318 CB SER A 399 -16.584 22.061 5.729 1.00 0.00 C +ATOM 6319 OG SER A 399 -16.224 23.090 6.682 1.00 0.00 O +ATOM 6320 H SER A 399 -13.986 22.635 5.143 1.00 0.00 H +ATOM 6321 HA SER A 399 -15.523 20.476 6.551 1.00 0.00 H +ATOM 6322 HB2 SER A 399 -16.731 22.538 4.760 1.00 0.00 H +ATOM 6323 HB3 SER A 399 -17.471 21.546 6.099 1.00 0.00 H +ATOM 6324 HG SER A 399 -16.387 22.851 7.597 1.00 0.00 H +ATOM 6325 N GLU A 400 -14.944 19.936 3.417 1.00 0.00 N +ATOM 6326 CA GLU A 400 -15.364 19.193 2.203 1.00 0.00 C +ATOM 6327 C GLU A 400 -15.662 17.703 2.365 1.00 0.00 C +ATOM 6328 O GLU A 400 -16.666 17.257 1.879 1.00 0.00 O +ATOM 6329 CB GLU A 400 -14.321 19.567 1.151 1.00 0.00 C +ATOM 6330 CG GLU A 400 -14.326 18.742 -0.174 1.00 0.00 C +ATOM 6331 CD GLU A 400 -15.624 19.078 -0.875 1.00 0.00 C +ATOM 6332 OE1 GLU A 400 -16.235 18.198 -1.458 1.00 0.00 O +ATOM 6333 OE2 GLU A 400 -16.072 20.231 -0.846 1.00 0.00 O +ATOM 6334 H GLU A 400 -14.049 20.407 3.351 1.00 0.00 H +ATOM 6335 HA GLU A 400 -16.331 19.605 1.916 1.00 0.00 H +ATOM 6336 HB2 GLU A 400 -14.529 20.617 0.948 1.00 0.00 H +ATOM 6337 HB3 GLU A 400 -13.310 19.487 1.548 1.00 0.00 H +ATOM 6338 HG2 GLU A 400 -13.469 19.031 -0.782 1.00 0.00 H +ATOM 6339 HG3 GLU A 400 -14.291 17.662 -0.029 1.00 0.00 H +ATOM 6340 N ILE A 401 -14.841 17.094 3.163 1.00 0.00 N +ATOM 6341 CA ILE A 401 -14.872 15.690 3.641 1.00 0.00 C +ATOM 6342 C ILE A 401 -14.267 15.541 5.028 1.00 0.00 C +ATOM 6343 O ILE A 401 -13.641 16.477 5.535 1.00 0.00 O +ATOM 6344 CB ILE A 401 -14.188 14.852 2.595 1.00 0.00 C +ATOM 6345 CG1 ILE A 401 -12.628 15.057 2.591 1.00 0.00 C +ATOM 6346 CG2 ILE A 401 -14.949 14.739 1.319 1.00 0.00 C +ATOM 6347 CD1 ILE A 401 -11.842 14.081 1.622 1.00 0.00 C +ATOM 6348 H ILE A 401 -14.120 17.686 3.555 1.00 0.00 H +ATOM 6349 HA ILE A 401 -15.926 15.416 3.690 1.00 0.00 H +ATOM 6350 HB ILE A 401 -14.187 13.801 2.881 1.00 0.00 H +ATOM 6351 HG12 ILE A 401 -12.290 16.047 2.284 1.00 0.00 H +ATOM 6352 HG13 ILE A 401 -12.250 14.807 3.582 1.00 0.00 H +ATOM 6353 HG21 ILE A 401 -14.821 15.602 0.666 1.00 0.00 H +ATOM 6354 HG22 ILE A 401 -16.017 14.579 1.461 1.00 0.00 H +ATOM 6355 HG23 ILE A 401 -14.544 13.836 0.862 1.00 0.00 H +ATOM 6356 HD11 ILE A 401 -12.253 14.346 0.648 1.00 0.00 H +ATOM 6357 HD12 ILE A 401 -12.172 13.074 1.878 1.00 0.00 H +ATOM 6358 HD13 ILE A 401 -10.776 14.308 1.619 1.00 0.00 H +ATOM 6359 N PRO A 402 -14.410 14.379 5.757 1.00 0.00 N +ATOM 6360 CA PRO A 402 -13.791 14.099 7.058 1.00 0.00 C +ATOM 6361 C PRO A 402 -12.303 14.255 7.223 1.00 0.00 C +ATOM 6362 O PRO A 402 -11.827 14.107 8.345 1.00 0.00 O +ATOM 6363 CB PRO A 402 -14.149 12.697 7.445 1.00 0.00 C +ATOM 6364 CG PRO A 402 -15.480 12.352 6.760 1.00 0.00 C +ATOM 6365 CD PRO A 402 -15.293 13.237 5.468 1.00 0.00 C +ATOM 6366 HA PRO A 402 -14.234 14.761 7.802 1.00 0.00 H +ATOM 6367 HB2 PRO A 402 -13.410 11.966 7.116 1.00 0.00 H +ATOM 6368 HB3 PRO A 402 -14.222 12.593 8.528 1.00 0.00 H +ATOM 6369 HG2 PRO A 402 -15.613 11.288 6.569 1.00 0.00 H +ATOM 6370 HG3 PRO A 402 -16.355 12.588 7.364 1.00 0.00 H +ATOM 6371 HD2 PRO A 402 -14.848 12.584 4.707 1.00 0.00 H +ATOM 6372 HD3 PRO A 402 -16.327 13.458 5.177 1.00 0.00 H +ATOM 6373 N PHE A 403 -11.530 14.444 6.190 1.00 0.00 N +ATOM 6374 CA PHE A 403 -10.089 14.668 6.262 1.00 0.00 C +ATOM 6375 C PHE A 403 -9.687 15.870 7.140 1.00 0.00 C +ATOM 6376 O PHE A 403 -10.176 16.985 6.846 1.00 0.00 O +ATOM 6377 CB PHE A 403 -9.548 14.906 4.853 1.00 0.00 C +ATOM 6378 CG PHE A 403 -8.016 14.788 4.772 1.00 0.00 C +ATOM 6379 CD1 PHE A 403 -7.401 13.544 4.594 1.00 0.00 C +ATOM 6380 CD2 PHE A 403 -7.119 15.884 4.907 1.00 0.00 C +ATOM 6381 CE1 PHE A 403 -6.007 13.432 4.359 1.00 0.00 C +ATOM 6382 CE2 PHE A 403 -5.815 15.748 4.545 1.00 0.00 C +ATOM 6383 CZ PHE A 403 -5.227 14.567 4.192 1.00 0.00 C +ATOM 6384 H PHE A 403 -11.991 14.571 5.297 1.00 0.00 H +ATOM 6385 HA PHE A 403 -9.568 13.755 6.550 1.00 0.00 H +ATOM 6386 HB2 PHE A 403 -10.001 14.179 4.180 1.00 0.00 H +ATOM 6387 HB3 PHE A 403 -9.864 15.912 4.577 1.00 0.00 H +ATOM 6388 HD1 PHE A 403 -8.039 12.678 4.687 1.00 0.00 H +ATOM 6389 HD2 PHE A 403 -7.425 16.865 5.240 1.00 0.00 H +ATOM 6390 HE1 PHE A 403 -5.628 12.427 4.250 1.00 0.00 H +ATOM 6391 HE2 PHE A 403 -5.171 16.601 4.702 1.00 0.00 H +ATOM 6392 HZ PHE A 403 -4.162 14.426 4.073 1.00 0.00 H +ATOM 6393 N PRO A 404 -8.722 15.757 8.074 1.00 0.00 N +ATOM 6394 CA PRO A 404 -8.339 16.898 8.977 1.00 0.00 C +ATOM 6395 C PRO A 404 -7.146 17.712 8.429 1.00 0.00 C +ATOM 6396 O PRO A 404 -7.080 18.923 8.513 1.00 0.00 O +ATOM 6397 CB PRO A 404 -8.062 16.211 10.346 1.00 0.00 C +ATOM 6398 CG PRO A 404 -8.507 14.777 10.221 1.00 0.00 C +ATOM 6399 CD PRO A 404 -8.351 14.496 8.768 1.00 0.00 C +ATOM 6400 HA PRO A 404 -9.289 17.395 9.174 1.00 0.00 H +ATOM 6401 HB2 PRO A 404 -6.977 16.158 10.436 1.00 0.00 H +ATOM 6402 HB3 PRO A 404 -8.594 16.716 11.152 1.00 0.00 H +ATOM 6403 HG2 PRO A 404 -7.940 14.154 10.914 1.00 0.00 H +ATOM 6404 HG3 PRO A 404 -9.577 14.734 10.422 1.00 0.00 H +ATOM 6405 HD2 PRO A 404 -7.303 14.246 8.561 1.00 0.00 H +ATOM 6406 HD3 PRO A 404 -9.005 13.670 8.460 1.00 0.00 H +ATOM 6407 N TYR A 405 -6.120 17.075 7.924 1.00 0.00 N +ATOM 6408 CA TYR A 405 -4.803 17.636 7.575 1.00 0.00 C +ATOM 6409 C TYR A 405 -4.754 18.585 6.297 1.00 0.00 C +ATOM 6410 O TYR A 405 -3.815 18.479 5.552 1.00 0.00 O +ATOM 6411 CB TYR A 405 -3.738 16.500 7.565 1.00 0.00 C +ATOM 6412 CG TYR A 405 -3.725 15.587 8.766 1.00 0.00 C +ATOM 6413 CD1 TYR A 405 -3.298 16.028 10.000 1.00 0.00 C +ATOM 6414 CD2 TYR A 405 -4.228 14.315 8.642 1.00 0.00 C +ATOM 6415 CE1 TYR A 405 -3.368 15.161 11.090 1.00 0.00 C +ATOM 6416 CE2 TYR A 405 -4.356 13.396 9.752 1.00 0.00 C +ATOM 6417 CZ TYR A 405 -3.924 13.884 10.999 1.00 0.00 C +ATOM 6418 OH TYR A 405 -4.233 13.138 12.056 1.00 0.00 O +ATOM 6419 H TYR A 405 -6.186 16.064 7.893 1.00 0.00 H +ATOM 6420 HA TYR A 405 -4.406 18.311 8.333 1.00 0.00 H +ATOM 6421 HB2 TYR A 405 -3.827 15.918 6.648 1.00 0.00 H +ATOM 6422 HB3 TYR A 405 -2.765 16.966 7.412 1.00 0.00 H +ATOM 6423 HD1 TYR A 405 -2.855 16.987 10.224 1.00 0.00 H +ATOM 6424 HD2 TYR A 405 -4.720 14.095 7.706 1.00 0.00 H +ATOM 6425 HE1 TYR A 405 -3.046 15.465 12.075 1.00 0.00 H +ATOM 6426 HE2 TYR A 405 -4.845 12.434 9.738 1.00 0.00 H +ATOM 6427 HH TYR A 405 -4.679 12.316 11.840 1.00 0.00 H +ATOM 6428 N ARG A 406 -5.737 19.407 6.082 1.00 0.00 N +ATOM 6429 CA ARG A 406 -5.768 20.338 4.935 1.00 0.00 C +ATOM 6430 C ARG A 406 -4.500 21.172 4.986 1.00 0.00 C +ATOM 6431 O ARG A 406 -3.758 21.244 4.042 1.00 0.00 O +ATOM 6432 CB ARG A 406 -6.959 21.327 4.919 1.00 0.00 C +ATOM 6433 CG ARG A 406 -8.265 20.850 4.414 1.00 0.00 C +ATOM 6434 CD ARG A 406 -8.202 20.563 2.858 1.00 0.00 C +ATOM 6435 NE ARG A 406 -9.511 19.952 2.393 1.00 0.00 N +ATOM 6436 CZ ARG A 406 -9.663 18.842 1.637 1.00 0.00 C +ATOM 6437 NH1 ARG A 406 -8.906 18.543 0.650 1.00 0.00 N +ATOM 6438 NH2 ARG A 406 -10.768 18.126 1.638 1.00 0.00 N +ATOM 6439 H ARG A 406 -6.422 19.538 6.817 1.00 0.00 H +ATOM 6440 HA ARG A 406 -5.708 19.819 3.978 1.00 0.00 H +ATOM 6441 HB2 ARG A 406 -7.293 21.819 5.832 1.00 0.00 H +ATOM 6442 HB3 ARG A 406 -6.725 22.123 4.212 1.00 0.00 H +ATOM 6443 HG2 ARG A 406 -8.682 19.952 4.868 1.00 0.00 H +ATOM 6444 HG3 ARG A 406 -8.930 21.707 4.519 1.00 0.00 H +ATOM 6445 HD2 ARG A 406 -7.912 21.494 2.370 1.00 0.00 H +ATOM 6446 HD3 ARG A 406 -7.382 19.860 2.710 1.00 0.00 H +ATOM 6447 HE ARG A 406 -10.355 20.309 2.819 1.00 0.00 H +ATOM 6448 HH11 ARG A 406 -8.277 19.204 0.218 1.00 0.00 H +ATOM 6449 HH12 ARG A 406 -9.206 17.699 0.184 1.00 0.00 H +ATOM 6450 HH21 ARG A 406 -11.454 18.410 2.323 1.00 0.00 H +ATOM 6451 HH22 ARG A 406 -10.913 17.467 0.886 1.00 0.00 H +ATOM 6452 N ALA A 407 -4.259 21.920 6.048 1.00 0.00 N +ATOM 6453 CA ALA A 407 -3.205 22.931 6.092 1.00 0.00 C +ATOM 6454 C ALA A 407 -1.930 22.399 6.850 1.00 0.00 C +ATOM 6455 O ALA A 407 -2.011 21.500 7.661 1.00 0.00 O +ATOM 6456 CB ALA A 407 -3.774 24.291 6.540 1.00 0.00 C +ATOM 6457 H ALA A 407 -4.806 21.586 6.832 1.00 0.00 H +ATOM 6458 HA ALA A 407 -2.824 23.086 5.083 1.00 0.00 H +ATOM 6459 HB1 ALA A 407 -4.516 24.680 5.843 1.00 0.00 H +ATOM 6460 HB2 ALA A 407 -2.866 24.893 6.581 1.00 0.00 H +ATOM 6461 HB3 ALA A 407 -4.333 24.134 7.462 1.00 0.00 H +ATOM 6462 N GLY A 408 -0.772 23.082 6.790 1.00 0.00 N +ATOM 6463 CA GLY A 408 0.268 22.986 7.794 1.00 0.00 C +ATOM 6464 C GLY A 408 1.137 21.759 7.672 1.00 0.00 C +ATOM 6465 O GLY A 408 2.260 21.777 8.212 1.00 0.00 O +ATOM 6466 H GLY A 408 -0.708 23.803 6.082 1.00 0.00 H +ATOM 6467 HA2 GLY A 408 0.822 23.920 7.700 1.00 0.00 H +ATOM 6468 HA3 GLY A 408 -0.191 22.908 8.780 1.00 0.00 H +ATOM 6469 N ASN A 409 0.725 20.770 6.853 1.00 0.00 N +ATOM 6470 CA ASN A 409 1.551 19.623 6.651 1.00 0.00 C +ATOM 6471 C ASN A 409 2.717 19.890 5.750 1.00 0.00 C +ATOM 6472 O ASN A 409 2.538 20.524 4.745 1.00 0.00 O +ATOM 6473 CB ASN A 409 0.571 18.470 6.086 1.00 0.00 C +ATOM 6474 CG ASN A 409 1.251 17.177 5.780 1.00 0.00 C +ATOM 6475 ND2 ASN A 409 1.891 16.549 6.697 1.00 0.00 N +ATOM 6476 OD1 ASN A 409 1.318 16.701 4.699 1.00 0.00 O +ATOM 6477 H ASN A 409 -0.267 20.767 6.648 1.00 0.00 H +ATOM 6478 HA ASN A 409 1.879 19.341 7.652 1.00 0.00 H +ATOM 6479 HB2 ASN A 409 -0.251 18.362 6.793 1.00 0.00 H +ATOM 6480 HB3 ASN A 409 -0.012 18.761 5.212 1.00 0.00 H +ATOM 6481 HD21 ASN A 409 1.698 16.833 7.650 1.00 0.00 H +ATOM 6482 HD22 ASN A 409 2.482 15.762 6.458 1.00 0.00 H +ATOM 6483 N LEU A 410 3.881 19.346 5.993 1.00 0.00 N +ATOM 6484 CA LEU A 410 4.991 19.337 5.035 1.00 0.00 C +ATOM 6485 C LEU A 410 5.056 18.201 4.024 1.00 0.00 C +ATOM 6486 O LEU A 410 5.151 18.416 2.853 1.00 0.00 O +ATOM 6487 CB LEU A 410 6.233 19.480 5.879 1.00 0.00 C +ATOM 6488 CG LEU A 410 7.430 19.877 5.015 1.00 0.00 C +ATOM 6489 CD1 LEU A 410 7.400 21.349 4.742 1.00 0.00 C +ATOM 6490 CD2 LEU A 410 8.775 19.819 5.816 1.00 0.00 C +ATOM 6491 H LEU A 410 4.030 18.783 6.822 1.00 0.00 H +ATOM 6492 HA LEU A 410 4.872 20.134 4.301 1.00 0.00 H +ATOM 6493 HB2 LEU A 410 6.027 20.248 6.624 1.00 0.00 H +ATOM 6494 HB3 LEU A 410 6.378 18.516 6.367 1.00 0.00 H +ATOM 6495 HG LEU A 410 7.464 19.277 4.106 1.00 0.00 H +ATOM 6496 HD11 LEU A 410 8.164 21.586 4.002 1.00 0.00 H +ATOM 6497 HD12 LEU A 410 7.391 22.034 5.590 1.00 0.00 H +ATOM 6498 HD13 LEU A 410 6.421 21.489 4.283 1.00 0.00 H +ATOM 6499 HD21 LEU A 410 8.733 18.814 6.236 1.00 0.00 H +ATOM 6500 HD22 LEU A 410 9.661 19.750 5.185 1.00 0.00 H +ATOM 6501 HD23 LEU A 410 8.841 20.586 6.588 1.00 0.00 H +ATOM 6502 N TYR A 411 4.922 16.967 4.558 1.00 0.00 N +ATOM 6503 CA TYR A 411 4.671 15.763 3.803 1.00 0.00 C +ATOM 6504 C TYR A 411 3.898 14.734 4.536 1.00 0.00 C +ATOM 6505 O TYR A 411 3.703 14.655 5.716 1.00 0.00 O +ATOM 6506 CB TYR A 411 6.046 15.118 3.335 1.00 0.00 C +ATOM 6507 CG TYR A 411 7.169 15.234 4.256 1.00 0.00 C +ATOM 6508 CD1 TYR A 411 7.408 14.259 5.203 1.00 0.00 C +ATOM 6509 CD2 TYR A 411 8.102 16.315 4.202 1.00 0.00 C +ATOM 6510 CE1 TYR A 411 8.386 14.356 6.262 1.00 0.00 C +ATOM 6511 CE2 TYR A 411 9.129 16.376 5.146 1.00 0.00 C +ATOM 6512 CZ TYR A 411 9.231 15.469 6.205 1.00 0.00 C +ATOM 6513 OH TYR A 411 10.158 15.628 7.142 1.00 0.00 O +ATOM 6514 H TYR A 411 4.794 16.907 5.561 1.00 0.00 H +ATOM 6515 HA TYR A 411 4.071 15.903 2.904 1.00 0.00 H +ATOM 6516 HB2 TYR A 411 5.804 14.096 3.042 1.00 0.00 H +ATOM 6517 HB3 TYR A 411 6.359 15.567 2.393 1.00 0.00 H +ATOM 6518 HD1 TYR A 411 6.725 13.426 5.279 1.00 0.00 H +ATOM 6519 HD2 TYR A 411 8.036 17.052 3.414 1.00 0.00 H +ATOM 6520 HE1 TYR A 411 8.484 13.568 6.994 1.00 0.00 H +ATOM 6521 HE2 TYR A 411 9.851 17.179 5.157 1.00 0.00 H +ATOM 6522 HH TYR A 411 10.917 16.125 6.829 1.00 0.00 H +ATOM 6523 N ASN A 412 3.467 13.674 3.800 1.00 0.00 N +ATOM 6524 CA ASN A 412 3.222 12.302 4.231 1.00 0.00 C +ATOM 6525 C ASN A 412 4.464 11.373 4.217 1.00 0.00 C +ATOM 6526 O ASN A 412 5.426 11.651 3.602 1.00 0.00 O +ATOM 6527 CB ASN A 412 2.173 11.740 3.225 1.00 0.00 C +ATOM 6528 CG ASN A 412 1.468 10.497 3.671 1.00 0.00 C +ATOM 6529 ND2 ASN A 412 0.469 10.618 4.441 1.00 0.00 N +ATOM 6530 OD1 ASN A 412 1.832 9.347 3.430 1.00 0.00 O +ATOM 6531 H ASN A 412 3.664 13.862 2.824 1.00 0.00 H +ATOM 6532 HA ASN A 412 2.778 12.420 5.220 1.00 0.00 H +ATOM 6533 HB2 ASN A 412 1.411 12.485 2.995 1.00 0.00 H +ATOM 6534 HB3 ASN A 412 2.644 11.582 2.254 1.00 0.00 H +ATOM 6535 HD21 ASN A 412 0.150 11.516 4.785 1.00 0.00 H +ATOM 6536 HD22 ASN A 412 0.054 9.737 4.721 1.00 0.00 H +ATOM 6537 N LEU A 413 4.493 10.278 5.002 1.00 0.00 N +ATOM 6538 CA LEU A 413 5.627 9.435 5.135 1.00 0.00 C +ATOM 6539 C LEU A 413 5.119 7.957 5.344 1.00 0.00 C +ATOM 6540 O LEU A 413 3.972 7.726 5.683 1.00 0.00 O +ATOM 6541 CB LEU A 413 6.338 9.867 6.485 1.00 0.00 C +ATOM 6542 CG LEU A 413 7.310 8.882 7.201 1.00 0.00 C +ATOM 6543 CD1 LEU A 413 8.641 8.752 6.519 1.00 0.00 C +ATOM 6544 CD2 LEU A 413 7.608 9.452 8.557 1.00 0.00 C +ATOM 6545 H LEU A 413 3.688 9.927 5.506 1.00 0.00 H +ATOM 6546 HA LEU A 413 6.309 9.501 4.287 1.00 0.00 H +ATOM 6547 HB2 LEU A 413 6.888 10.798 6.347 1.00 0.00 H +ATOM 6548 HB3 LEU A 413 5.622 10.089 7.276 1.00 0.00 H +ATOM 6549 HG LEU A 413 6.817 7.913 7.284 1.00 0.00 H +ATOM 6550 HD11 LEU A 413 9.228 9.670 6.559 1.00 0.00 H +ATOM 6551 HD12 LEU A 413 8.416 8.420 5.506 1.00 0.00 H +ATOM 6552 HD13 LEU A 413 9.134 7.901 6.990 1.00 0.00 H +ATOM 6553 HD21 LEU A 413 8.324 8.733 8.955 1.00 0.00 H +ATOM 6554 HD22 LEU A 413 8.095 10.418 8.693 1.00 0.00 H +ATOM 6555 HD23 LEU A 413 6.826 9.331 9.307 1.00 0.00 H +ATOM 6556 N ARG A 414 5.933 7.017 4.881 1.00 0.00 N +ATOM 6557 CA ARG A 414 5.664 5.594 4.875 1.00 0.00 C +ATOM 6558 C ARG A 414 6.913 4.671 4.944 1.00 0.00 C +ATOM 6559 O ARG A 414 7.996 4.961 4.498 1.00 0.00 O +ATOM 6560 CB ARG A 414 4.780 5.234 3.651 1.00 0.00 C +ATOM 6561 CG ARG A 414 5.262 5.583 2.237 1.00 0.00 C +ATOM 6562 CD ARG A 414 4.136 5.126 1.318 1.00 0.00 C +ATOM 6563 NE ARG A 414 4.409 5.478 -0.086 1.00 0.00 N +ATOM 6564 CZ ARG A 414 3.742 4.864 -1.060 1.00 0.00 C +ATOM 6565 NH1 ARG A 414 2.627 4.171 -0.901 1.00 0.00 N +ATOM 6566 NH2 ARG A 414 4.175 4.903 -2.275 1.00 0.00 N +ATOM 6567 H ARG A 414 6.882 7.340 4.733 1.00 0.00 H +ATOM 6568 HA ARG A 414 5.061 5.450 5.771 1.00 0.00 H +ATOM 6569 HB2 ARG A 414 4.626 4.155 3.647 1.00 0.00 H +ATOM 6570 HB3 ARG A 414 3.830 5.749 3.799 1.00 0.00 H +ATOM 6571 HG2 ARG A 414 5.373 6.664 2.154 1.00 0.00 H +ATOM 6572 HG3 ARG A 414 6.130 4.941 2.088 1.00 0.00 H +ATOM 6573 HD2 ARG A 414 3.892 4.075 1.476 1.00 0.00 H +ATOM 6574 HD3 ARG A 414 3.269 5.673 1.689 1.00 0.00 H +ATOM 6575 HE ARG A 414 5.282 5.967 -0.221 1.00 0.00 H +ATOM 6576 HH11 ARG A 414 2.165 4.022 -0.015 1.00 0.00 H +ATOM 6577 HH12 ARG A 414 2.325 3.614 -1.687 1.00 0.00 H +ATOM 6578 HH21 ARG A 414 5.049 5.394 -2.403 1.00 0.00 H +ATOM 6579 HH22 ARG A 414 3.808 4.329 -3.020 1.00 0.00 H +ATOM 6580 N TYR A 415 6.669 3.506 5.564 1.00 0.00 N +ATOM 6581 CA TYR A 415 7.514 2.415 5.896 1.00 0.00 C +ATOM 6582 C TYR A 415 6.865 1.143 5.294 1.00 0.00 C +ATOM 6583 O TYR A 415 5.653 0.999 5.328 1.00 0.00 O +ATOM 6584 CB TYR A 415 7.756 2.300 7.346 1.00 0.00 C +ATOM 6585 CG TYR A 415 7.595 3.579 8.212 1.00 0.00 C +ATOM 6586 CD1 TYR A 415 6.353 4.202 8.492 1.00 0.00 C +ATOM 6587 CD2 TYR A 415 8.725 4.205 8.800 1.00 0.00 C +ATOM 6588 CE1 TYR A 415 6.235 5.214 9.480 1.00 0.00 C +ATOM 6589 CE2 TYR A 415 8.664 5.336 9.756 1.00 0.00 C +ATOM 6590 CZ TYR A 415 7.344 5.808 10.037 1.00 0.00 C +ATOM 6591 OH TYR A 415 7.149 6.891 10.865 1.00 0.00 O +ATOM 6592 H TYR A 415 5.722 3.431 5.914 1.00 0.00 H +ATOM 6593 HA TYR A 415 8.500 2.592 5.466 1.00 0.00 H +ATOM 6594 HB2 TYR A 415 6.979 1.638 7.727 1.00 0.00 H +ATOM 6595 HB3 TYR A 415 8.738 1.853 7.505 1.00 0.00 H +ATOM 6596 HD1 TYR A 415 5.485 3.848 7.955 1.00 0.00 H +ATOM 6597 HD2 TYR A 415 9.689 3.766 8.589 1.00 0.00 H +ATOM 6598 HE1 TYR A 415 5.305 5.739 9.640 1.00 0.00 H +ATOM 6599 HE2 TYR A 415 9.588 5.788 10.088 1.00 0.00 H +ATOM 6600 HH TYR A 415 6.240 7.190 10.944 1.00 0.00 H +ATOM 6601 N MET A 416 7.719 0.271 4.658 1.00 0.00 N +ATOM 6602 CA MET A 416 7.259 -0.794 3.731 1.00 0.00 C +ATOM 6603 C MET A 416 8.259 -1.858 3.628 1.00 0.00 C +ATOM 6604 O MET A 416 9.499 -1.670 3.422 1.00 0.00 O +ATOM 6605 CB MET A 416 6.851 -0.220 2.331 1.00 0.00 C +ATOM 6606 CG MET A 416 5.546 0.530 2.319 1.00 0.00 C +ATOM 6607 SD MET A 416 5.026 0.818 0.629 1.00 0.00 S +ATOM 6608 CE MET A 416 6.439 1.774 -0.132 1.00 0.00 C +ATOM 6609 H MET A 416 8.682 0.582 4.614 1.00 0.00 H +ATOM 6610 HA MET A 416 6.385 -1.189 4.249 1.00 0.00 H +ATOM 6611 HB2 MET A 416 7.679 0.352 1.913 1.00 0.00 H +ATOM 6612 HB3 MET A 416 6.800 -1.092 1.678 1.00 0.00 H +ATOM 6613 HG2 MET A 416 4.816 -0.052 2.881 1.00 0.00 H +ATOM 6614 HG3 MET A 416 5.687 1.506 2.783 1.00 0.00 H +ATOM 6615 HE1 MET A 416 6.353 1.784 -1.225 1.00 0.00 H +ATOM 6616 HE2 MET A 416 6.447 2.801 0.254 1.00 0.00 H +ATOM 6617 HE3 MET A 416 7.435 1.420 0.161 1.00 0.00 H +ATOM 6618 N VAL A 417 7.879 -3.131 3.727 1.00 0.00 N +ATOM 6619 CA VAL A 417 8.725 -4.300 3.625 1.00 0.00 C +ATOM 6620 C VAL A 417 7.892 -5.518 3.082 1.00 0.00 C +ATOM 6621 O VAL A 417 6.718 -5.554 3.390 1.00 0.00 O +ATOM 6622 CB VAL A 417 9.355 -4.627 4.950 1.00 0.00 C +ATOM 6623 CG1 VAL A 417 8.439 -5.327 5.996 1.00 0.00 C +ATOM 6624 CG2 VAL A 417 10.619 -5.526 4.752 1.00 0.00 C +ATOM 6625 H VAL A 417 6.890 -3.267 3.900 1.00 0.00 H +ATOM 6626 HA VAL A 417 9.532 -4.111 2.918 1.00 0.00 H +ATOM 6627 HB VAL A 417 9.632 -3.671 5.395 1.00 0.00 H +ATOM 6628 HG11 VAL A 417 7.582 -4.690 6.219 1.00 0.00 H +ATOM 6629 HG12 VAL A 417 8.062 -6.281 5.628 1.00 0.00 H +ATOM 6630 HG13 VAL A 417 9.081 -5.353 6.876 1.00 0.00 H +ATOM 6631 HG21 VAL A 417 11.127 -5.516 5.716 1.00 0.00 H +ATOM 6632 HG22 VAL A 417 11.328 -4.924 4.184 1.00 0.00 H +ATOM 6633 HG23 VAL A 417 10.323 -6.466 4.285 1.00 0.00 H +ATOM 6634 N SER A 418 8.445 -6.487 2.407 1.00 0.00 N +ATOM 6635 CA SER A 418 7.808 -7.682 1.876 1.00 0.00 C +ATOM 6636 C SER A 418 8.676 -8.972 1.976 1.00 0.00 C +ATOM 6637 O SER A 418 9.891 -8.834 1.925 1.00 0.00 O +ATOM 6638 CB SER A 418 7.393 -7.486 0.422 1.00 0.00 C +ATOM 6639 OG SER A 418 8.485 -7.589 -0.430 1.00 0.00 O +ATOM 6640 H SER A 418 9.452 -6.521 2.305 1.00 0.00 H +ATOM 6641 HA SER A 418 6.935 -7.949 2.471 1.00 0.00 H +ATOM 6642 HB2 SER A 418 6.572 -8.161 0.183 1.00 0.00 H +ATOM 6643 HB3 SER A 418 6.970 -6.498 0.241 1.00 0.00 H +ATOM 6644 HG SER A 418 9.056 -6.841 -0.238 1.00 0.00 H +ATOM 6645 N TRP A 419 8.024 -10.135 2.147 1.00 0.00 N +ATOM 6646 CA TRP A 419 8.665 -11.328 2.539 1.00 0.00 C +ATOM 6647 C TRP A 419 8.041 -12.597 1.858 1.00 0.00 C +ATOM 6648 O TRP A 419 6.922 -12.604 1.415 1.00 0.00 O +ATOM 6649 CB TRP A 419 8.632 -11.488 4.037 1.00 0.00 C +ATOM 6650 CG TRP A 419 7.337 -11.645 4.778 1.00 0.00 C +ATOM 6651 CD1 TRP A 419 6.646 -12.807 5.030 1.00 0.00 C +ATOM 6652 CD2 TRP A 419 6.473 -10.557 5.348 1.00 0.00 C +ATOM 6653 CE2 TRP A 419 5.292 -11.132 5.974 1.00 0.00 C +ATOM 6654 CE3 TRP A 419 6.470 -9.160 5.417 1.00 0.00 C +ATOM 6655 NE1 TRP A 419 5.458 -12.467 5.755 1.00 0.00 N +ATOM 6656 CZ2 TRP A 419 4.317 -10.294 6.603 1.00 0.00 C +ATOM 6657 CZ3 TRP A 419 5.599 -8.330 6.054 1.00 0.00 C +ATOM 6658 CH2 TRP A 419 4.461 -8.943 6.685 1.00 0.00 C +ATOM 6659 H TRP A 419 7.012 -10.108 2.186 1.00 0.00 H +ATOM 6660 HA TRP A 419 9.705 -11.229 2.226 1.00 0.00 H +ATOM 6661 HB2 TRP A 419 9.228 -12.365 4.292 1.00 0.00 H +ATOM 6662 HB3 TRP A 419 9.195 -10.645 4.436 1.00 0.00 H +ATOM 6663 HD1 TRP A 419 6.900 -13.817 4.743 1.00 0.00 H +ATOM 6664 HE1 TRP A 419 4.837 -13.152 6.162 1.00 0.00 H +ATOM 6665 HE3 TRP A 419 7.356 -8.783 4.928 1.00 0.00 H +ATOM 6666 HZ2 TRP A 419 3.403 -10.726 6.984 1.00 0.00 H +ATOM 6667 HZ3 TRP A 419 5.696 -7.255 6.033 1.00 0.00 H +ATOM 6668 HH2 TRP A 419 3.785 -8.564 7.437 1.00 0.00 H +ATOM 6669 N LYS A 420 8.751 -13.733 2.029 1.00 0.00 N +ATOM 6670 CA LYS A 420 8.411 -14.995 1.390 1.00 0.00 C +ATOM 6671 C LYS A 420 6.958 -15.419 1.680 1.00 0.00 C +ATOM 6672 O LYS A 420 6.506 -15.385 2.831 1.00 0.00 O +ATOM 6673 CB LYS A 420 9.335 -16.149 1.863 1.00 0.00 C +ATOM 6674 CG LYS A 420 9.172 -17.439 1.168 1.00 0.00 C +ATOM 6675 CD LYS A 420 9.704 -17.372 -0.322 1.00 0.00 C +ATOM 6676 CE LYS A 420 9.935 -18.853 -0.733 1.00 0.00 C +ATOM 6677 NZ LYS A 420 8.731 -19.500 -1.004 1.00 0.00 N +ATOM 6678 H LYS A 420 9.653 -13.589 2.468 1.00 0.00 H +ATOM 6679 HA LYS A 420 8.449 -14.875 0.308 1.00 0.00 H +ATOM 6680 HB2 LYS A 420 10.374 -15.819 1.884 1.00 0.00 H +ATOM 6681 HB3 LYS A 420 9.064 -16.406 2.887 1.00 0.00 H +ATOM 6682 HG2 LYS A 420 9.668 -18.307 1.602 1.00 0.00 H +ATOM 6683 HG3 LYS A 420 8.115 -17.700 1.221 1.00 0.00 H +ATOM 6684 HD2 LYS A 420 8.852 -17.115 -0.951 1.00 0.00 H +ATOM 6685 HD3 LYS A 420 10.588 -16.754 -0.481 1.00 0.00 H +ATOM 6686 HE2 LYS A 420 10.503 -18.773 -1.660 1.00 0.00 H +ATOM 6687 HE3 LYS A 420 10.504 -19.559 -0.128 1.00 0.00 H +ATOM 6688 HZ1 LYS A 420 8.069 -18.843 -1.392 1.00 0.00 H +ATOM 6689 HZ2 LYS A 420 8.440 -19.841 -0.099 1.00 0.00 H +ATOM 6690 HZ3 LYS A 420 8.888 -20.300 -1.601 1.00 0.00 H +ATOM 6691 N ASP A 421 6.181 -15.704 0.593 1.00 0.00 N +ATOM 6692 CA ASP A 421 4.840 -16.275 0.539 1.00 0.00 C +ATOM 6693 C ASP A 421 4.630 -17.521 1.468 1.00 0.00 C +ATOM 6694 O ASP A 421 3.639 -17.570 2.201 1.00 0.00 O +ATOM 6695 CB ASP A 421 4.476 -16.598 -0.930 1.00 0.00 C +ATOM 6696 CG ASP A 421 5.378 -17.717 -1.501 1.00 0.00 C +ATOM 6697 OD1 ASP A 421 6.547 -17.801 -1.134 1.00 0.00 O +ATOM 6698 OD2 ASP A 421 4.869 -18.613 -2.265 1.00 0.00 O +ATOM 6699 H ASP A 421 6.536 -15.564 -0.345 1.00 0.00 H +ATOM 6700 HA ASP A 421 4.116 -15.490 0.759 1.00 0.00 H +ATOM 6701 HB2 ASP A 421 3.411 -16.800 -1.041 1.00 0.00 H +ATOM 6702 HB3 ASP A 421 4.722 -15.709 -1.512 1.00 0.00 H +ATOM 6703 N ASP A 422 5.563 -18.480 1.612 1.00 0.00 N +ATOM 6704 CA ASP A 422 5.406 -19.543 2.594 1.00 0.00 C +ATOM 6705 C ASP A 422 6.347 -19.448 3.790 1.00 0.00 C +ATOM 6706 O ASP A 422 6.656 -20.399 4.492 1.00 0.00 O +ATOM 6707 CB ASP A 422 5.570 -20.894 1.985 1.00 0.00 C +ATOM 6708 CG ASP A 422 6.937 -21.295 1.341 1.00 0.00 C +ATOM 6709 OD1 ASP A 422 7.061 -22.385 0.740 1.00 0.00 O +ATOM 6710 OD2 ASP A 422 7.949 -20.580 1.505 1.00 0.00 O +ATOM 6711 H ASP A 422 6.285 -18.585 0.909 1.00 0.00 H +ATOM 6712 HA ASP A 422 4.386 -19.540 2.978 1.00 0.00 H +ATOM 6713 HB2 ASP A 422 5.264 -21.523 2.821 1.00 0.00 H +ATOM 6714 HB3 ASP A 422 4.733 -21.070 1.308 1.00 0.00 H +ATOM 6715 N GLY A 423 7.019 -18.287 4.019 1.00 0.00 N +ATOM 6716 CA GLY A 423 7.995 -18.214 5.136 1.00 0.00 C +ATOM 6717 C GLY A 423 7.344 -18.632 6.501 1.00 0.00 C +ATOM 6718 O GLY A 423 6.136 -18.463 6.712 1.00 0.00 O +ATOM 6719 H GLY A 423 6.732 -17.500 3.450 1.00 0.00 H +ATOM 6720 HA2 GLY A 423 8.717 -18.940 4.761 1.00 0.00 H +ATOM 6721 HA3 GLY A 423 8.394 -17.203 5.207 1.00 0.00 H +ATOM 6722 N ASN A 424 8.183 -19.346 7.293 1.00 0.00 N +ATOM 6723 CA ASN A 424 7.999 -19.560 8.720 1.00 0.00 C +ATOM 6724 C ASN A 424 7.708 -18.205 9.435 1.00 0.00 C +ATOM 6725 O ASN A 424 8.539 -17.360 9.387 1.00 0.00 O +ATOM 6726 CB ASN A 424 9.385 -20.203 9.126 1.00 0.00 C +ATOM 6727 CG ASN A 424 9.456 -20.542 10.617 1.00 0.00 C +ATOM 6728 ND2 ASN A 424 9.554 -21.781 10.937 1.00 0.00 N +ATOM 6729 OD1 ASN A 424 9.378 -19.738 11.510 1.00 0.00 O +ATOM 6730 H ASN A 424 9.130 -19.545 6.995 1.00 0.00 H +ATOM 6731 HA ASN A 424 7.154 -20.217 8.921 1.00 0.00 H +ATOM 6732 HB2 ASN A 424 9.635 -21.128 8.606 1.00 0.00 H +ATOM 6733 HB3 ASN A 424 10.276 -19.605 8.933 1.00 0.00 H +ATOM 6734 HD21 ASN A 424 9.698 -22.491 10.229 1.00 0.00 H +ATOM 6735 HD22 ASN A 424 9.611 -21.969 11.931 1.00 0.00 H +ATOM 6736 N ILE A 425 6.510 -18.016 10.103 1.00 0.00 N +ATOM 6737 CA ILE A 425 6.086 -16.757 10.784 1.00 0.00 C +ATOM 6738 C ILE A 425 7.162 -16.260 11.808 1.00 0.00 C +ATOM 6739 O ILE A 425 7.358 -15.062 12.006 1.00 0.00 O +ATOM 6740 CB ILE A 425 4.746 -17.071 11.495 1.00 0.00 C +ATOM 6741 CG1 ILE A 425 3.611 -16.793 10.428 1.00 0.00 C +ATOM 6742 CG2 ILE A 425 4.542 -16.166 12.792 1.00 0.00 C +ATOM 6743 CD1 ILE A 425 2.215 -17.240 10.849 1.00 0.00 C +ATOM 6744 H ILE A 425 5.955 -18.863 10.080 1.00 0.00 H +ATOM 6745 HA ILE A 425 5.887 -15.934 10.098 1.00 0.00 H +ATOM 6746 HB ILE A 425 4.675 -18.116 11.797 1.00 0.00 H +ATOM 6747 HG12 ILE A 425 3.584 -15.736 10.165 1.00 0.00 H +ATOM 6748 HG13 ILE A 425 3.873 -17.383 9.550 1.00 0.00 H +ATOM 6749 HG21 ILE A 425 5.197 -16.653 13.515 1.00 0.00 H +ATOM 6750 HG22 ILE A 425 3.489 -16.219 13.069 1.00 0.00 H +ATOM 6751 HG23 ILE A 425 4.751 -15.098 12.730 1.00 0.00 H +ATOM 6752 HD11 ILE A 425 1.713 -16.580 11.557 1.00 0.00 H +ATOM 6753 HD12 ILE A 425 2.301 -18.218 11.323 1.00 0.00 H +ATOM 6754 HD13 ILE A 425 1.551 -17.403 9.999 1.00 0.00 H +ATOM 6755 N THR A 426 7.890 -17.222 12.455 1.00 0.00 N +ATOM 6756 CA THR A 426 8.773 -16.947 13.586 1.00 0.00 C +ATOM 6757 C THR A 426 10.129 -16.416 13.073 1.00 0.00 C +ATOM 6758 O THR A 426 10.761 -15.658 13.779 1.00 0.00 O +ATOM 6759 CB THR A 426 8.890 -18.214 14.521 1.00 0.00 C +ATOM 6760 CG2 THR A 426 9.746 -17.906 15.709 1.00 0.00 C +ATOM 6761 OG1 THR A 426 7.604 -18.528 15.087 1.00 0.00 O +ATOM 6762 H THR A 426 7.524 -18.157 12.324 1.00 0.00 H +ATOM 6763 HA THR A 426 8.455 -16.058 14.131 1.00 0.00 H +ATOM 6764 HB THR A 426 9.343 -18.988 13.901 1.00 0.00 H +ATOM 6765 HG1 THR A 426 7.841 -19.403 15.403 1.00 0.00 H +ATOM 6766 HG21 THR A 426 9.250 -17.119 16.277 1.00 0.00 H +ATOM 6767 HG22 THR A 426 10.775 -17.672 15.436 1.00 0.00 H +ATOM 6768 HG23 THR A 426 9.763 -18.855 16.246 1.00 0.00 H +ATOM 6769 N ARG A 427 10.531 -16.856 11.930 1.00 0.00 N +ATOM 6770 CA ARG A 427 11.699 -16.276 11.124 1.00 0.00 C +ATOM 6771 C ARG A 427 11.232 -14.867 10.607 1.00 0.00 C +ATOM 6772 O ARG A 427 11.956 -13.892 10.816 1.00 0.00 O +ATOM 6773 CB ARG A 427 12.245 -17.194 9.936 1.00 0.00 C +ATOM 6774 CG ARG A 427 13.245 -16.610 8.976 1.00 0.00 C +ATOM 6775 CD ARG A 427 14.062 -17.569 8.161 1.00 0.00 C +ATOM 6776 NE ARG A 427 14.976 -17.029 7.140 1.00 0.00 N +ATOM 6777 CZ ARG A 427 15.179 -17.600 5.990 1.00 0.00 C +ATOM 6778 NH1 ARG A 427 14.958 -18.871 5.797 1.00 0.00 N +ATOM 6779 NH2 ARG A 427 15.693 -16.965 4.981 1.00 0.00 N +ATOM 6780 H ARG A 427 9.843 -17.504 11.564 1.00 0.00 H +ATOM 6781 HA ARG A 427 12.546 -16.235 11.809 1.00 0.00 H +ATOM 6782 HB2 ARG A 427 12.672 -18.032 10.486 1.00 0.00 H +ATOM 6783 HB3 ARG A 427 11.446 -17.635 9.341 1.00 0.00 H +ATOM 6784 HG2 ARG A 427 12.843 -15.877 8.277 1.00 0.00 H +ATOM 6785 HG3 ARG A 427 13.995 -16.108 9.586 1.00 0.00 H +ATOM 6786 HD2 ARG A 427 14.600 -18.169 8.895 1.00 0.00 H +ATOM 6787 HD3 ARG A 427 13.341 -18.225 7.673 1.00 0.00 H +ATOM 6788 HE ARG A 427 15.124 -16.031 7.092 1.00 0.00 H +ATOM 6789 HH11 ARG A 427 14.943 -19.440 6.632 1.00 0.00 H +ATOM 6790 HH12 ARG A 427 15.354 -19.248 4.949 1.00 0.00 H +ATOM 6791 HH21 ARG A 427 15.873 -15.973 5.031 1.00 0.00 H +ATOM 6792 HH22 ARG A 427 15.774 -17.469 4.109 1.00 0.00 H +ATOM 6793 N THR A 428 10.059 -14.759 9.934 1.00 0.00 N +ATOM 6794 CA THR A 428 9.762 -13.587 9.135 1.00 0.00 C +ATOM 6795 C THR A 428 9.253 -12.492 10.063 1.00 0.00 C +ATOM 6796 O THR A 428 9.309 -11.341 9.666 1.00 0.00 O +ATOM 6797 CB THR A 428 8.784 -13.819 8.000 1.00 0.00 C +ATOM 6798 CG2 THR A 428 9.102 -14.935 7.073 1.00 0.00 C +ATOM 6799 OG1 THR A 428 7.548 -14.106 8.562 1.00 0.00 O +ATOM 6800 H THR A 428 9.396 -15.525 9.957 1.00 0.00 H +ATOM 6801 HA THR A 428 10.623 -13.197 8.592 1.00 0.00 H +ATOM 6802 HB THR A 428 8.675 -12.881 7.456 1.00 0.00 H +ATOM 6803 HG1 THR A 428 6.996 -14.533 7.903 1.00 0.00 H +ATOM 6804 HG21 THR A 428 10.134 -14.907 6.724 1.00 0.00 H +ATOM 6805 HG22 THR A 428 8.421 -15.039 6.228 1.00 0.00 H +ATOM 6806 HG23 THR A 428 9.065 -15.883 7.609 1.00 0.00 H +ATOM 6807 N ASN A 429 8.926 -12.791 11.301 1.00 0.00 N +ATOM 6808 CA ASN A 429 8.600 -11.883 12.364 1.00 0.00 C +ATOM 6809 C ASN A 429 9.548 -10.713 12.507 1.00 0.00 C +ATOM 6810 O ASN A 429 9.133 -9.573 12.699 1.00 0.00 O +ATOM 6811 CB ASN A 429 8.244 -12.639 13.665 1.00 0.00 C +ATOM 6812 CG ASN A 429 7.705 -11.693 14.753 1.00 0.00 C +ATOM 6813 ND2 ASN A 429 8.554 -11.089 15.546 1.00 0.00 N +ATOM 6814 OD1 ASN A 429 6.531 -11.608 14.932 1.00 0.00 O +ATOM 6815 H ASN A 429 8.615 -13.746 11.439 1.00 0.00 H +ATOM 6816 HA ASN A 429 7.626 -11.525 12.030 1.00 0.00 H +ATOM 6817 HB2 ASN A 429 7.525 -13.443 13.509 1.00 0.00 H +ATOM 6818 HB3 ASN A 429 9.158 -13.077 14.065 1.00 0.00 H +ATOM 6819 HD21 ASN A 429 9.548 -11.286 15.550 1.00 0.00 H +ATOM 6820 HD22 ASN A 429 8.107 -10.631 16.331 1.00 0.00 H +ATOM 6821 N MET A 430 10.832 -10.909 12.170 1.00 0.00 N +ATOM 6822 CA MET A 430 11.887 -9.889 11.981 1.00 0.00 C +ATOM 6823 C MET A 430 11.458 -8.674 11.058 1.00 0.00 C +ATOM 6824 O MET A 430 11.909 -7.556 11.279 1.00 0.00 O +ATOM 6825 CB MET A 430 13.117 -10.620 11.345 1.00 0.00 C +ATOM 6826 CG MET A 430 12.866 -11.137 9.869 1.00 0.00 C +ATOM 6827 SD MET A 430 14.235 -12.261 9.406 1.00 0.00 S +ATOM 6828 CE MET A 430 15.684 -11.208 9.115 1.00 0.00 C +ATOM 6829 H MET A 430 11.140 -11.865 12.039 1.00 0.00 H +ATOM 6830 HA MET A 430 12.212 -9.516 12.952 1.00 0.00 H +ATOM 6831 HB2 MET A 430 13.928 -9.893 11.395 1.00 0.00 H +ATOM 6832 HB3 MET A 430 13.400 -11.503 11.916 1.00 0.00 H +ATOM 6833 HG2 MET A 430 11.943 -11.713 9.921 1.00 0.00 H +ATOM 6834 HG3 MET A 430 12.840 -10.292 9.181 1.00 0.00 H +ATOM 6835 HE1 MET A 430 15.613 -10.608 8.199 1.00 0.00 H +ATOM 6836 HE2 MET A 430 15.655 -10.403 9.860 1.00 0.00 H +ATOM 6837 HE3 MET A 430 16.585 -11.833 9.096 1.00 0.00 H +ATOM 6838 N HID A 431 10.658 -8.880 10.029 1.00 0.00 N +ATOM 6839 CA HID A 431 10.284 -7.780 9.135 1.00 0.00 C +ATOM 6840 C HID A 431 9.160 -6.891 9.716 1.00 0.00 C +ATOM 6841 O HID A 431 9.122 -5.673 9.575 1.00 0.00 O +ATOM 6842 CB HID A 431 9.841 -8.334 7.790 1.00 0.00 C +ATOM 6843 CG HID A 431 10.625 -9.497 7.231 1.00 0.00 C +ATOM 6844 CD2 HID A 431 10.269 -10.769 7.099 1.00 0.00 C +ATOM 6845 ND1 HID A 431 11.938 -9.424 6.809 1.00 0.00 N +ATOM 6846 CE1 HID A 431 12.326 -10.589 6.376 1.00 0.00 C +ATOM 6847 NE2 HID A 431 11.342 -11.463 6.549 1.00 0.00 N +ATOM 6848 H HID A 431 10.328 -9.825 9.869 1.00 0.00 H +ATOM 6849 HA HID A 431 11.234 -7.264 8.994 1.00 0.00 H +ATOM 6850 HB2 HID A 431 8.763 -8.493 7.809 1.00 0.00 H +ATOM 6851 HB3 HID A 431 10.083 -7.543 7.079 1.00 0.00 H +ATOM 6852 HD1 HID A 431 12.484 -8.575 6.840 1.00 0.00 H +ATOM 6853 HD2 HID A 431 9.239 -11.085 7.165 1.00 0.00 H +ATOM 6854 HE1 HID A 431 13.328 -10.824 6.051 1.00 0.00 H +ATOM 6855 N LEU A 432 8.213 -7.515 10.375 1.00 0.00 N +ATOM 6856 CA LEU A 432 7.139 -6.808 11.127 1.00 0.00 C +ATOM 6857 C LEU A 432 7.746 -6.142 12.315 1.00 0.00 C +ATOM 6858 O LEU A 432 7.512 -4.935 12.423 1.00 0.00 O +ATOM 6859 CB LEU A 432 6.013 -7.829 11.488 1.00 0.00 C +ATOM 6860 CG LEU A 432 5.352 -8.566 10.305 1.00 0.00 C +ATOM 6861 CD1 LEU A 432 6.069 -9.694 9.681 1.00 0.00 C +ATOM 6862 CD2 LEU A 432 3.981 -9.143 10.762 1.00 0.00 C +ATOM 6863 H LEU A 432 8.241 -8.527 10.354 1.00 0.00 H +ATOM 6864 HA LEU A 432 6.715 -6.112 10.403 1.00 0.00 H +ATOM 6865 HB2 LEU A 432 6.276 -8.511 12.296 1.00 0.00 H +ATOM 6866 HB3 LEU A 432 5.204 -7.226 11.901 1.00 0.00 H +ATOM 6867 HG LEU A 432 5.203 -7.849 9.498 1.00 0.00 H +ATOM 6868 HD11 LEU A 432 6.769 -9.201 9.007 1.00 0.00 H +ATOM 6869 HD12 LEU A 432 5.444 -10.401 9.136 1.00 0.00 H +ATOM 6870 HD13 LEU A 432 6.664 -10.274 10.387 1.00 0.00 H +ATOM 6871 HD21 LEU A 432 4.075 -9.696 11.696 1.00 0.00 H +ATOM 6872 HD22 LEU A 432 3.198 -8.394 10.882 1.00 0.00 H +ATOM 6873 HD23 LEU A 432 3.566 -9.910 10.108 1.00 0.00 H +ATOM 6874 N SER A 433 8.594 -6.841 13.011 1.00 0.00 N +ATOM 6875 CA SER A 433 9.384 -6.248 14.057 1.00 0.00 C +ATOM 6876 C SER A 433 10.161 -4.969 13.644 1.00 0.00 C +ATOM 6877 O SER A 433 10.020 -3.975 14.300 1.00 0.00 O +ATOM 6878 CB SER A 433 10.395 -7.203 14.651 1.00 0.00 C +ATOM 6879 OG SER A 433 11.022 -6.681 15.790 1.00 0.00 O +ATOM 6880 H SER A 433 8.764 -7.827 12.850 1.00 0.00 H +ATOM 6881 HA SER A 433 8.679 -5.909 14.816 1.00 0.00 H +ATOM 6882 HB2 SER A 433 9.936 -8.161 14.895 1.00 0.00 H +ATOM 6883 HB3 SER A 433 11.206 -7.354 13.939 1.00 0.00 H +ATOM 6884 HG SER A 433 11.625 -5.999 15.486 1.00 0.00 H +ATOM 6885 N TRP A 434 10.753 -5.080 12.430 1.00 0.00 N +ATOM 6886 CA TRP A 434 11.391 -3.863 11.862 1.00 0.00 C +ATOM 6887 C TRP A 434 10.456 -2.688 11.591 1.00 0.00 C +ATOM 6888 O TRP A 434 10.759 -1.568 12.032 1.00 0.00 O +ATOM 6889 CB TRP A 434 12.180 -4.323 10.582 1.00 0.00 C +ATOM 6890 CG TRP A 434 12.804 -3.152 9.925 1.00 0.00 C +ATOM 6891 CD1 TRP A 434 13.996 -2.633 10.270 1.00 0.00 C +ATOM 6892 CD2 TRP A 434 12.261 -2.334 8.834 1.00 0.00 C +ATOM 6893 CE2 TRP A 434 13.282 -1.320 8.549 1.00 0.00 C +ATOM 6894 CE3 TRP A 434 11.146 -2.323 7.903 1.00 0.00 C +ATOM 6895 NE1 TRP A 434 14.269 -1.586 9.469 1.00 0.00 N +ATOM 6896 CZ2 TRP A 434 13.179 -0.351 7.507 1.00 0.00 C +ATOM 6897 CZ3 TRP A 434 11.047 -1.380 6.866 1.00 0.00 C +ATOM 6898 CH2 TRP A 434 12.016 -0.334 6.715 1.00 0.00 C +ATOM 6899 H TRP A 434 10.817 -5.980 11.970 1.00 0.00 H +ATOM 6900 HA TRP A 434 12.071 -3.500 12.632 1.00 0.00 H +ATOM 6901 HB2 TRP A 434 12.984 -5.025 10.801 1.00 0.00 H +ATOM 6902 HB3 TRP A 434 11.506 -4.870 9.922 1.00 0.00 H +ATOM 6903 HD1 TRP A 434 14.649 -3.149 10.958 1.00 0.00 H +ATOM 6904 HE1 TRP A 434 15.135 -1.082 9.593 1.00 0.00 H +ATOM 6905 HE3 TRP A 434 10.460 -3.156 7.947 1.00 0.00 H +ATOM 6906 HZ2 TRP A 434 13.779 0.538 7.375 1.00 0.00 H +ATOM 6907 HZ3 TRP A 434 10.311 -1.491 6.083 1.00 0.00 H +ATOM 6908 HH2 TRP A 434 11.993 0.171 5.760 1.00 0.00 H +ATOM 6909 N ILE A 435 9.293 -2.925 11.016 1.00 0.00 N +ATOM 6910 CA ILE A 435 8.243 -1.904 10.675 1.00 0.00 C +ATOM 6911 C ILE A 435 7.754 -1.202 11.921 1.00 0.00 C +ATOM 6912 O ILE A 435 7.345 -0.057 11.897 1.00 0.00 O +ATOM 6913 CB ILE A 435 7.113 -2.559 9.874 1.00 0.00 C +ATOM 6914 CG1 ILE A 435 7.449 -2.701 8.359 1.00 0.00 C +ATOM 6915 CG2 ILE A 435 5.713 -1.963 10.020 1.00 0.00 C +ATOM 6916 CD1 ILE A 435 7.564 -1.462 7.468 1.00 0.00 C +ATOM 6917 H ILE A 435 9.123 -3.908 10.841 1.00 0.00 H +ATOM 6918 HA ILE A 435 8.686 -1.113 10.071 1.00 0.00 H +ATOM 6919 HB ILE A 435 6.855 -3.567 10.196 1.00 0.00 H +ATOM 6920 HG12 ILE A 435 8.457 -3.116 8.352 1.00 0.00 H +ATOM 6921 HG13 ILE A 435 6.700 -3.292 7.832 1.00 0.00 H +ATOM 6922 HG21 ILE A 435 5.001 -2.520 9.410 1.00 0.00 H +ATOM 6923 HG22 ILE A 435 5.727 -0.964 9.585 1.00 0.00 H +ATOM 6924 HG23 ILE A 435 5.469 -1.921 11.082 1.00 0.00 H +ATOM 6925 HD11 ILE A 435 8.171 -0.665 7.896 1.00 0.00 H +ATOM 6926 HD12 ILE A 435 6.579 -1.066 7.219 1.00 0.00 H +ATOM 6927 HD13 ILE A 435 7.992 -1.898 6.565 1.00 0.00 H +ATOM 6928 N LYS A 436 7.764 -1.950 13.047 1.00 0.00 N +ATOM 6929 CA LYS A 436 7.324 -1.516 14.340 1.00 0.00 C +ATOM 6930 C LYS A 436 8.352 -0.740 15.071 1.00 0.00 C +ATOM 6931 O LYS A 436 8.046 0.175 15.803 1.00 0.00 O +ATOM 6932 CB LYS A 436 6.806 -2.751 15.215 1.00 0.00 C +ATOM 6933 CG LYS A 436 6.023 -2.270 16.373 1.00 0.00 C +ATOM 6934 CD LYS A 436 5.487 -3.427 17.180 1.00 0.00 C +ATOM 6935 CE LYS A 436 4.531 -2.912 18.275 1.00 0.00 C +ATOM 6936 NZ LYS A 436 5.267 -2.209 19.334 1.00 0.00 N +ATOM 6937 H LYS A 436 8.199 -2.865 13.078 1.00 0.00 H +ATOM 6938 HA LYS A 436 6.432 -0.894 14.280 1.00 0.00 H +ATOM 6939 HB2 LYS A 436 6.308 -3.415 14.509 1.00 0.00 H +ATOM 6940 HB3 LYS A 436 7.630 -3.409 15.491 1.00 0.00 H +ATOM 6941 HG2 LYS A 436 6.586 -1.589 17.011 1.00 0.00 H +ATOM 6942 HG3 LYS A 436 5.170 -1.769 15.914 1.00 0.00 H +ATOM 6943 HD2 LYS A 436 4.885 -4.059 16.528 1.00 0.00 H +ATOM 6944 HD3 LYS A 436 6.300 -3.927 17.707 1.00 0.00 H +ATOM 6945 HE2 LYS A 436 3.805 -2.264 17.786 1.00 0.00 H +ATOM 6946 HE3 LYS A 436 4.063 -3.736 18.813 1.00 0.00 H +ATOM 6947 HZ1 LYS A 436 6.067 -2.713 19.689 1.00 0.00 H +ATOM 6948 HZ2 LYS A 436 4.608 -2.044 20.082 1.00 0.00 H +ATOM 6949 HZ3 LYS A 436 5.627 -1.282 19.156 1.00 0.00 H +ATOM 6950 N ASP A 437 9.617 -1.120 14.887 1.00 0.00 N +ATOM 6951 CA ASP A 437 10.766 -0.358 15.381 1.00 0.00 C +ATOM 6952 C ASP A 437 10.924 1.025 14.686 1.00 0.00 C +ATOM 6953 O ASP A 437 11.137 2.045 15.361 1.00 0.00 O +ATOM 6954 CB ASP A 437 11.991 -1.272 15.283 1.00 0.00 C +ATOM 6955 CG ASP A 437 13.430 -0.792 15.662 1.00 0.00 C +ATOM 6956 OD1 ASP A 437 13.449 -0.120 16.759 1.00 0.00 O +ATOM 6957 OD2 ASP A 437 14.407 -0.962 14.902 1.00 0.00 O +ATOM 6958 H ASP A 437 9.860 -1.902 14.290 1.00 0.00 H +ATOM 6959 HA ASP A 437 10.503 -0.147 16.418 1.00 0.00 H +ATOM 6960 HB2 ASP A 437 11.804 -2.140 15.915 1.00 0.00 H +ATOM 6961 HB3 ASP A 437 11.973 -1.677 14.271 1.00 0.00 H +ATOM 6962 N ALA A 438 10.730 1.089 13.341 1.00 0.00 N +ATOM 6963 CA ALA A 438 10.818 2.395 12.607 1.00 0.00 C +ATOM 6964 C ALA A 438 9.675 3.341 12.963 1.00 0.00 C +ATOM 6965 O ALA A 438 9.914 4.459 13.232 1.00 0.00 O +ATOM 6966 CB ALA A 438 10.851 2.067 11.080 1.00 0.00 C +ATOM 6967 H ALA A 438 10.591 0.219 12.841 1.00 0.00 H +ATOM 6968 HA ALA A 438 11.797 2.840 12.786 1.00 0.00 H +ATOM 6969 HB1 ALA A 438 10.925 3.022 10.560 1.00 0.00 H +ATOM 6970 HB2 ALA A 438 9.972 1.494 10.785 1.00 0.00 H +ATOM 6971 HB3 ALA A 438 11.746 1.482 10.872 1.00 0.00 H +ATOM 6972 N TYR A 439 8.479 2.782 13.080 1.00 0.00 N +ATOM 6973 CA TYR A 439 7.232 3.521 13.289 1.00 0.00 C +ATOM 6974 C TYR A 439 7.088 3.953 14.719 1.00 0.00 C +ATOM 6975 O TYR A 439 6.743 5.086 14.869 1.00 0.00 O +ATOM 6976 CB TYR A 439 6.088 2.545 12.951 1.00 0.00 C +ATOM 6977 CG TYR A 439 4.706 3.135 13.096 1.00 0.00 C +ATOM 6978 CD1 TYR A 439 3.926 3.499 11.996 1.00 0.00 C +ATOM 6979 CD2 TYR A 439 4.212 3.161 14.414 1.00 0.00 C +ATOM 6980 CE1 TYR A 439 2.669 4.123 12.171 1.00 0.00 C +ATOM 6981 CE2 TYR A 439 2.944 3.734 14.641 1.00 0.00 C +ATOM 6982 CZ TYR A 439 2.184 4.267 13.517 1.00 0.00 C +ATOM 6983 OH TYR A 439 0.950 4.804 13.748 1.00 0.00 O +ATOM 6984 H TYR A 439 8.400 1.827 12.753 1.00 0.00 H +ATOM 6985 HA TYR A 439 7.153 4.403 12.654 1.00 0.00 H +ATOM 6986 HB2 TYR A 439 6.252 2.349 11.892 1.00 0.00 H +ATOM 6987 HB3 TYR A 439 6.111 1.625 13.535 1.00 0.00 H +ATOM 6988 HD1 TYR A 439 4.322 3.338 11.004 1.00 0.00 H +ATOM 6989 HD2 TYR A 439 4.679 2.639 15.235 1.00 0.00 H +ATOM 6990 HE1 TYR A 439 2.058 4.498 11.364 1.00 0.00 H +ATOM 6991 HE2 TYR A 439 2.523 3.587 15.625 1.00 0.00 H +ATOM 6992 HH TYR A 439 0.692 5.371 13.017 1.00 0.00 H +ATOM 6993 N ASP A 440 7.267 3.083 15.780 1.00 0.00 N +ATOM 6994 CA ASP A 440 7.465 3.521 17.164 1.00 0.00 C +ATOM 6995 C ASP A 440 8.588 4.548 17.344 1.00 0.00 C +ATOM 6996 O ASP A 440 8.567 5.335 18.288 1.00 0.00 O +ATOM 6997 CB ASP A 440 7.728 2.322 18.193 1.00 0.00 C +ATOM 6998 CG ASP A 440 6.607 1.328 18.268 1.00 0.00 C +ATOM 6999 OD1 ASP A 440 6.647 0.321 19.070 1.00 0.00 O +ATOM 7000 OD2 ASP A 440 5.576 1.515 17.626 1.00 0.00 O +ATOM 7001 H ASP A 440 7.526 2.133 15.542 1.00 0.00 H +ATOM 7002 HA ASP A 440 6.512 4.000 17.386 1.00 0.00 H +ATOM 7003 HB2 ASP A 440 8.633 1.766 17.948 1.00 0.00 H +ATOM 7004 HB3 ASP A 440 7.926 2.709 19.193 1.00 0.00 H +ATOM 7005 N TYR A 441 9.709 4.523 16.547 1.00 0.00 N +ATOM 7006 CA TYR A 441 10.754 5.596 16.798 1.00 0.00 C +ATOM 7007 C TYR A 441 10.238 7.051 16.559 1.00 0.00 C +ATOM 7008 O TYR A 441 10.534 7.974 17.247 1.00 0.00 O +ATOM 7009 CB TYR A 441 12.050 5.425 15.951 1.00 0.00 C +ATOM 7010 CG TYR A 441 13.073 6.547 15.949 1.00 0.00 C +ATOM 7011 CD1 TYR A 441 13.609 6.885 17.178 1.00 0.00 C +ATOM 7012 CD2 TYR A 441 13.473 7.242 14.760 1.00 0.00 C +ATOM 7013 CE1 TYR A 441 14.530 7.934 17.241 1.00 0.00 C +ATOM 7014 CE2 TYR A 441 14.377 8.306 14.846 1.00 0.00 C +ATOM 7015 CZ TYR A 441 14.868 8.710 16.128 1.00 0.00 C +ATOM 7016 OH TYR A 441 15.801 9.698 16.292 1.00 0.00 O +ATOM 7017 H TYR A 441 9.767 3.855 15.788 1.00 0.00 H +ATOM 7018 HA TYR A 441 11.014 5.573 17.856 1.00 0.00 H +ATOM 7019 HB2 TYR A 441 12.577 4.537 16.299 1.00 0.00 H +ATOM 7020 HB3 TYR A 441 11.801 5.166 14.922 1.00 0.00 H +ATOM 7021 HD1 TYR A 441 13.267 6.396 18.079 1.00 0.00 H +ATOM 7022 HD2 TYR A 441 13.061 6.893 13.825 1.00 0.00 H +ATOM 7023 HE1 TYR A 441 14.996 8.178 18.184 1.00 0.00 H +ATOM 7024 HE2 TYR A 441 14.718 8.882 13.998 1.00 0.00 H +ATOM 7025 HH TYR A 441 15.918 9.862 17.230 1.00 0.00 H +ATOM 7026 N MET A 442 9.507 7.128 15.462 1.00 0.00 N +ATOM 7027 CA MET A 442 8.935 8.320 14.800 1.00 0.00 C +ATOM 7028 C MET A 442 7.805 9.011 15.619 1.00 0.00 C +ATOM 7029 O MET A 442 7.563 10.159 15.374 1.00 0.00 O +ATOM 7030 CB MET A 442 8.655 8.182 13.316 1.00 0.00 C +ATOM 7031 CG MET A 442 9.953 7.862 12.496 1.00 0.00 C +ATOM 7032 SD MET A 442 11.269 9.177 12.409 1.00 0.00 S +ATOM 7033 CE MET A 442 10.379 10.534 11.624 1.00 0.00 C +ATOM 7034 H MET A 442 9.444 6.233 14.993 1.00 0.00 H +ATOM 7035 HA MET A 442 9.737 9.046 14.936 1.00 0.00 H +ATOM 7036 HB2 MET A 442 7.906 7.406 13.157 1.00 0.00 H +ATOM 7037 HB3 MET A 442 8.210 9.078 12.883 1.00 0.00 H +ATOM 7038 HG2 MET A 442 10.436 6.973 12.901 1.00 0.00 H +ATOM 7039 HG3 MET A 442 9.659 7.626 11.473 1.00 0.00 H +ATOM 7040 HE1 MET A 442 11.184 11.169 11.234 1.00 0.00 H +ATOM 7041 HE2 MET A 442 9.734 10.081 10.861 1.00 0.00 H +ATOM 7042 HE3 MET A 442 9.632 11.055 12.236 1.00 0.00 H +ATOM 7043 N THR A 443 7.237 8.335 16.548 1.00 0.00 N +ATOM 7044 CA THR A 443 6.238 8.780 17.499 1.00 0.00 C +ATOM 7045 C THR A 443 6.260 10.239 17.976 1.00 0.00 C +ATOM 7046 O THR A 443 5.208 10.854 18.046 1.00 0.00 O +ATOM 7047 CB THR A 443 5.882 7.781 18.600 1.00 0.00 C +ATOM 7048 CG2 THR A 443 4.546 8.043 19.280 1.00 0.00 C +ATOM 7049 OG1 THR A 443 5.967 6.392 18.249 1.00 0.00 O +ATOM 7050 H THR A 443 7.691 7.447 16.726 1.00 0.00 H +ATOM 7051 HA THR A 443 5.322 8.700 16.914 1.00 0.00 H +ATOM 7052 HB THR A 443 6.647 7.875 19.372 1.00 0.00 H +ATOM 7053 HG1 THR A 443 6.139 5.890 19.049 1.00 0.00 H +ATOM 7054 HG21 THR A 443 3.786 8.026 18.499 1.00 0.00 H +ATOM 7055 HG22 THR A 443 4.655 9.046 19.691 1.00 0.00 H +ATOM 7056 HG23 THR A 443 4.436 7.320 20.089 1.00 0.00 H +ATOM 7057 N PRO A 444 7.487 10.736 18.265 1.00 0.00 N +ATOM 7058 CA PRO A 444 7.513 12.107 18.793 1.00 0.00 C +ATOM 7059 C PRO A 444 7.512 13.217 17.763 1.00 0.00 C +ATOM 7060 O PRO A 444 7.133 14.337 18.073 1.00 0.00 O +ATOM 7061 CB PRO A 444 8.915 12.162 19.544 1.00 0.00 C +ATOM 7062 CG PRO A 444 9.133 10.766 19.900 1.00 0.00 C +ATOM 7063 CD PRO A 444 8.707 10.045 18.645 1.00 0.00 C +ATOM 7064 HA PRO A 444 6.729 12.178 19.546 1.00 0.00 H +ATOM 7065 HB2 PRO A 444 9.792 12.347 18.925 1.00 0.00 H +ATOM 7066 HB3 PRO A 444 8.794 12.843 20.387 1.00 0.00 H +ATOM 7067 HG2 PRO A 444 10.207 10.602 19.987 1.00 0.00 H +ATOM 7068 HG3 PRO A 444 8.531 10.445 20.749 1.00 0.00 H +ATOM 7069 HD2 PRO A 444 9.491 10.070 17.878 1.00 0.00 H +ATOM 7070 HD3 PRO A 444 8.421 9.025 18.928 1.00 0.00 H +ATOM 7071 N TYR A 445 7.921 12.941 16.480 1.00 0.00 N +ATOM 7072 CA TYR A 445 8.423 13.946 15.527 1.00 0.00 C +ATOM 7073 C TYR A 445 7.356 14.146 14.426 1.00 0.00 C +ATOM 7074 O TYR A 445 7.193 15.284 13.990 1.00 0.00 O +ATOM 7075 CB TYR A 445 9.773 13.417 14.899 1.00 0.00 C +ATOM 7076 CG TYR A 445 10.755 12.853 15.889 1.00 0.00 C +ATOM 7077 CD1 TYR A 445 11.338 13.688 16.829 1.00 0.00 C +ATOM 7078 CD2 TYR A 445 11.126 11.508 15.801 1.00 0.00 C +ATOM 7079 CE1 TYR A 445 12.145 13.178 17.826 1.00 0.00 C +ATOM 7080 CE2 TYR A 445 11.961 10.948 16.773 1.00 0.00 C +ATOM 7081 CZ TYR A 445 12.473 11.767 17.832 1.00 0.00 C +ATOM 7082 OH TYR A 445 13.328 11.308 18.766 1.00 0.00 O +ATOM 7083 H TYR A 445 7.966 11.982 16.155 1.00 0.00 H +ATOM 7084 HA TYR A 445 8.583 14.921 15.987 1.00 0.00 H +ATOM 7085 HB2 TYR A 445 9.526 12.713 14.104 1.00 0.00 H +ATOM 7086 HB3 TYR A 445 10.138 14.240 14.285 1.00 0.00 H +ATOM 7087 HD1 TYR A 445 11.047 14.717 16.980 1.00 0.00 H +ATOM 7088 HD2 TYR A 445 10.719 10.926 14.988 1.00 0.00 H +ATOM 7089 HE1 TYR A 445 12.477 13.789 18.652 1.00 0.00 H +ATOM 7090 HE2 TYR A 445 12.345 9.943 16.678 1.00 0.00 H +ATOM 7091 HH TYR A 445 14.090 11.884 18.865 1.00 0.00 H +ATOM 7092 N VAL A 446 6.648 13.078 14.112 1.00 0.00 N +ATOM 7093 CA VAL A 446 5.412 13.078 13.248 1.00 0.00 C +ATOM 7094 C VAL A 446 4.281 13.834 13.882 1.00 0.00 C +ATOM 7095 O VAL A 446 4.418 14.268 15.024 1.00 0.00 O +ATOM 7096 CB VAL A 446 5.000 11.678 12.766 1.00 0.00 C +ATOM 7097 CG1 VAL A 446 6.167 11.002 12.006 1.00 0.00 C +ATOM 7098 CG2 VAL A 446 4.399 10.764 13.896 1.00 0.00 C +ATOM 7099 H VAL A 446 6.970 12.181 14.454 1.00 0.00 H +ATOM 7100 HA VAL A 446 5.467 13.647 12.320 1.00 0.00 H +ATOM 7101 HB VAL A 446 4.191 11.836 12.054 1.00 0.00 H +ATOM 7102 HG11 VAL A 446 6.059 11.194 10.938 1.00 0.00 H +ATOM 7103 HG12 VAL A 446 7.118 11.515 12.144 1.00 0.00 H +ATOM 7104 HG13 VAL A 446 6.192 9.929 12.196 1.00 0.00 H +ATOM 7105 HG21 VAL A 446 3.963 9.844 13.508 1.00 0.00 H +ATOM 7106 HG22 VAL A 446 3.548 11.237 14.387 1.00 0.00 H +ATOM 7107 HG23 VAL A 446 5.196 10.589 14.619 1.00 0.00 H +ATOM 7108 N SER A 447 3.158 14.014 13.149 1.00 0.00 N +ATOM 7109 CA SER A 447 1.930 14.604 13.697 1.00 0.00 C +ATOM 7110 C SER A 447 1.523 13.841 15.005 1.00 0.00 C +ATOM 7111 O SER A 447 1.668 12.646 15.052 1.00 0.00 O +ATOM 7112 CB SER A 447 0.808 14.594 12.627 1.00 0.00 C +ATOM 7113 OG SER A 447 -0.389 15.285 13.163 1.00 0.00 O +ATOM 7114 H SER A 447 3.039 13.674 12.203 1.00 0.00 H +ATOM 7115 HA SER A 447 2.177 15.651 13.873 1.00 0.00 H +ATOM 7116 HB2 SER A 447 1.076 15.112 11.707 1.00 0.00 H +ATOM 7117 HB3 SER A 447 0.533 13.548 12.495 1.00 0.00 H +ATOM 7118 HG SER A 447 -1.048 14.631 13.407 1.00 0.00 H +ATOM 7119 N LYS A 448 1.056 14.613 15.982 1.00 0.00 N +ATOM 7120 CA LYS A 448 0.945 14.140 17.406 1.00 0.00 C +ATOM 7121 C LYS A 448 -0.345 14.694 18.055 1.00 0.00 C +ATOM 7122 O LYS A 448 -0.715 15.828 17.926 1.00 0.00 O +ATOM 7123 CB LYS A 448 2.248 14.244 18.293 1.00 0.00 C +ATOM 7124 CG LYS A 448 2.467 13.389 19.556 1.00 0.00 C +ATOM 7125 CD LYS A 448 3.902 13.584 20.047 1.00 0.00 C +ATOM 7126 CE LYS A 448 4.249 12.545 21.070 1.00 0.00 C +ATOM 7127 NZ LYS A 448 3.641 12.773 22.316 1.00 0.00 N +ATOM 7128 H LYS A 448 0.740 15.538 15.718 1.00 0.00 H +ATOM 7129 HA LYS A 448 0.700 13.106 17.164 1.00 0.00 H +ATOM 7130 HB2 LYS A 448 3.034 13.981 17.586 1.00 0.00 H +ATOM 7131 HB3 LYS A 448 2.354 15.258 18.680 1.00 0.00 H +ATOM 7132 HG2 LYS A 448 1.748 13.760 20.286 1.00 0.00 H +ATOM 7133 HG3 LYS A 448 2.263 12.359 19.263 1.00 0.00 H +ATOM 7134 HD2 LYS A 448 4.565 13.563 19.182 1.00 0.00 H +ATOM 7135 HD3 LYS A 448 4.025 14.593 20.440 1.00 0.00 H +ATOM 7136 HE2 LYS A 448 3.940 11.528 20.826 1.00 0.00 H +ATOM 7137 HE3 LYS A 448 5.335 12.546 21.163 1.00 0.00 H +ATOM 7138 HZ1 LYS A 448 4.235 12.307 22.988 1.00 0.00 H +ATOM 7139 HZ2 LYS A 448 2.720 12.374 22.430 1.00 0.00 H +ATOM 7140 HZ3 LYS A 448 3.607 13.759 22.531 1.00 0.00 H +ATOM 7141 N ASP A 449 -0.816 13.866 19.017 1.00 0.00 N +ATOM 7142 CA ASP A 449 -2.024 14.119 19.847 1.00 0.00 C +ATOM 7143 C ASP A 449 -3.196 14.674 18.969 1.00 0.00 C +ATOM 7144 O ASP A 449 -3.500 15.807 19.053 1.00 0.00 O +ATOM 7145 CB ASP A 449 -1.575 15.038 20.931 1.00 0.00 C +ATOM 7146 CG ASP A 449 -0.381 14.608 21.801 1.00 0.00 C +ATOM 7147 OD1 ASP A 449 -0.387 13.435 22.231 1.00 0.00 O +ATOM 7148 OD2 ASP A 449 0.493 15.459 22.130 1.00 0.00 O +ATOM 7149 H ASP A 449 -0.298 13.008 19.164 1.00 0.00 H +ATOM 7150 HA ASP A 449 -2.413 13.185 20.251 1.00 0.00 H +ATOM 7151 HB2 ASP A 449 -1.198 15.936 20.441 1.00 0.00 H +ATOM 7152 HB3 ASP A 449 -2.459 15.102 21.565 1.00 0.00 H +ATOM 7153 N PRO A 450 -3.842 13.796 18.142 1.00 0.00 N +ATOM 7154 CA PRO A 450 -3.497 12.360 17.953 1.00 0.00 C +ATOM 7155 C PRO A 450 -2.378 12.193 16.911 1.00 0.00 C +ATOM 7156 O PRO A 450 -1.974 13.124 16.242 1.00 0.00 O +ATOM 7157 CB PRO A 450 -4.866 11.739 17.412 1.00 0.00 C +ATOM 7158 CG PRO A 450 -5.515 12.796 16.711 1.00 0.00 C +ATOM 7159 CD PRO A 450 -5.068 14.068 17.465 1.00 0.00 C +ATOM 7160 HA PRO A 450 -3.202 11.879 18.885 1.00 0.00 H +ATOM 7161 HB2 PRO A 450 -4.768 10.881 16.747 1.00 0.00 H +ATOM 7162 HB3 PRO A 450 -5.381 11.439 18.325 1.00 0.00 H +ATOM 7163 HG2 PRO A 450 -5.145 12.787 15.686 1.00 0.00 H +ATOM 7164 HG3 PRO A 450 -6.583 12.577 16.695 1.00 0.00 H +ATOM 7165 HD2 PRO A 450 -4.847 14.811 16.689 1.00 0.00 H +ATOM 7166 HD3 PRO A 450 -5.850 14.242 18.215 1.00 0.00 H +ATOM 7167 N ARG A 451 -1.803 10.983 16.732 1.00 0.00 N +ATOM 7168 CA ARG A 451 -0.979 10.720 15.570 1.00 0.00 C +ATOM 7169 C ARG A 451 -1.739 10.728 14.236 1.00 0.00 C +ATOM 7170 O ARG A 451 -2.955 10.557 14.256 1.00 0.00 O +ATOM 7171 CB ARG A 451 -0.275 9.377 15.840 1.00 0.00 C +ATOM 7172 CG ARG A 451 0.843 9.092 14.863 1.00 0.00 C +ATOM 7173 CD ARG A 451 1.699 7.851 15.356 1.00 0.00 C +ATOM 7174 NE ARG A 451 2.848 7.692 14.465 1.00 0.00 N +ATOM 7175 CZ ARG A 451 3.948 7.052 14.747 1.00 0.00 C +ATOM 7176 NH1 ARG A 451 4.165 6.397 15.860 1.00 0.00 N +ATOM 7177 NH2 ARG A 451 4.888 6.999 13.833 1.00 0.00 N +ATOM 7178 H ARG A 451 -2.088 10.211 17.324 1.00 0.00 H +ATOM 7179 HA ARG A 451 -0.222 11.481 15.379 1.00 0.00 H +ATOM 7180 HB2 ARG A 451 0.199 9.366 16.821 1.00 0.00 H +ATOM 7181 HB3 ARG A 451 -0.982 8.559 15.696 1.00 0.00 H +ATOM 7182 HG2 ARG A 451 0.361 8.886 13.907 1.00 0.00 H +ATOM 7183 HG3 ARG A 451 1.521 9.934 14.730 1.00 0.00 H +ATOM 7184 HD2 ARG A 451 2.056 8.227 16.314 1.00 0.00 H +ATOM 7185 HD3 ARG A 451 1.024 7.009 15.515 1.00 0.00 H +ATOM 7186 HE ARG A 451 2.686 7.950 13.502 1.00 0.00 H +ATOM 7187 HH11 ARG A 451 3.450 6.496 16.566 1.00 0.00 H +ATOM 7188 HH12 ARG A 451 4.937 5.751 15.942 1.00 0.00 H +ATOM 7189 HH21 ARG A 451 4.592 7.283 12.910 1.00 0.00 H +ATOM 7190 HH22 ARG A 451 5.721 6.428 13.857 1.00 0.00 H +ATOM 7191 N GLY A 452 -1.102 10.993 13.067 1.00 0.00 N +ATOM 7192 CA GLY A 452 -1.789 11.056 11.740 1.00 0.00 C +ATOM 7193 C GLY A 452 -1.581 9.993 10.744 1.00 0.00 C +ATOM 7194 O GLY A 452 -0.501 9.556 10.421 1.00 0.00 O +ATOM 7195 H GLY A 452 -0.121 11.219 12.959 1.00 0.00 H +ATOM 7196 HA2 GLY A 452 -2.871 11.159 11.823 1.00 0.00 H +ATOM 7197 HA3 GLY A 452 -1.425 11.947 11.229 1.00 0.00 H +ATOM 7198 N ALA A 453 -2.686 9.453 10.237 1.00 0.00 N +ATOM 7199 CA ALA A 453 -2.878 8.679 9.004 1.00 0.00 C +ATOM 7200 C ALA A 453 -4.266 8.967 8.310 1.00 0.00 C +ATOM 7201 O ALA A 453 -4.968 9.841 8.775 1.00 0.00 O +ATOM 7202 CB ALA A 453 -2.543 7.187 9.337 1.00 0.00 C +ATOM 7203 H ALA A 453 -3.560 9.930 10.428 1.00 0.00 H +ATOM 7204 HA ALA A 453 -2.169 9.039 8.258 1.00 0.00 H +ATOM 7205 HB1 ALA A 453 -1.560 7.097 9.799 1.00 0.00 H +ATOM 7206 HB2 ALA A 453 -2.574 6.507 8.485 1.00 0.00 H +ATOM 7207 HB3 ALA A 453 -3.264 6.786 10.049 1.00 0.00 H +ATOM 7208 N TYR A 454 -4.695 8.214 7.284 1.00 0.00 N +ATOM 7209 CA TYR A 454 -6.019 8.260 6.720 1.00 0.00 C +ATOM 7210 C TYR A 454 -6.392 6.902 6.157 1.00 0.00 C +ATOM 7211 O TYR A 454 -5.594 5.944 6.149 1.00 0.00 O +ATOM 7212 CB TYR A 454 -6.219 9.500 5.896 1.00 0.00 C +ATOM 7213 CG TYR A 454 -7.694 9.937 5.877 1.00 0.00 C +ATOM 7214 CD1 TYR A 454 -8.258 10.466 7.024 1.00 0.00 C +ATOM 7215 CD2 TYR A 454 -8.389 9.989 4.662 1.00 0.00 C +ATOM 7216 CE1 TYR A 454 -9.558 11.020 6.992 1.00 0.00 C +ATOM 7217 CE2 TYR A 454 -9.708 10.476 4.602 1.00 0.00 C +ATOM 7218 CZ TYR A 454 -10.305 10.945 5.776 1.00 0.00 C +ATOM 7219 OH TYR A 454 -11.634 11.192 5.780 1.00 0.00 O +ATOM 7220 H TYR A 454 -4.147 7.448 6.910 1.00 0.00 H +ATOM 7221 HA TYR A 454 -6.696 8.350 7.570 1.00 0.00 H +ATOM 7222 HB2 TYR A 454 -5.688 10.352 6.319 1.00 0.00 H +ATOM 7223 HB3 TYR A 454 -5.867 9.348 4.875 1.00 0.00 H +ATOM 7224 HD1 TYR A 454 -7.729 10.546 7.962 1.00 0.00 H +ATOM 7225 HD2 TYR A 454 -7.871 9.764 3.741 1.00 0.00 H +ATOM 7226 HE1 TYR A 454 -9.968 11.425 7.905 1.00 0.00 H +ATOM 7227 HE2 TYR A 454 -10.205 10.589 3.650 1.00 0.00 H +ATOM 7228 HH TYR A 454 -12.090 10.354 5.879 1.00 0.00 H +ATOM 7229 N LEU A 455 -7.650 6.812 5.888 1.00 0.00 N +ATOM 7230 CA LEU A 455 -8.451 5.593 5.518 1.00 0.00 C +ATOM 7231 C LEU A 455 -8.025 5.166 4.030 1.00 0.00 C +ATOM 7232 O LEU A 455 -8.085 3.985 3.715 1.00 0.00 O +ATOM 7233 CB LEU A 455 -9.976 5.916 5.615 1.00 0.00 C +ATOM 7234 CG LEU A 455 -10.871 4.665 5.791 1.00 0.00 C +ATOM 7235 CD1 LEU A 455 -10.652 3.697 6.941 1.00 0.00 C +ATOM 7236 CD2 LEU A 455 -12.402 4.932 5.783 1.00 0.00 C +ATOM 7237 H LEU A 455 -8.206 7.624 6.126 1.00 0.00 H +ATOM 7238 HA LEU A 455 -8.250 4.714 6.131 1.00 0.00 H +ATOM 7239 HB2 LEU A 455 -10.223 6.522 6.486 1.00 0.00 H +ATOM 7240 HB3 LEU A 455 -10.305 6.485 4.745 1.00 0.00 H +ATOM 7241 HG LEU A 455 -10.705 4.020 4.928 1.00 0.00 H +ATOM 7242 HD11 LEU A 455 -11.101 2.705 6.889 1.00 0.00 H +ATOM 7243 HD12 LEU A 455 -10.902 4.137 7.906 1.00 0.00 H +ATOM 7244 HD13 LEU A 455 -9.571 3.559 6.988 1.00 0.00 H +ATOM 7245 HD21 LEU A 455 -12.730 5.559 6.612 1.00 0.00 H +ATOM 7246 HD22 LEU A 455 -12.707 5.396 4.844 1.00 0.00 H +ATOM 7247 HD23 LEU A 455 -13.043 4.052 5.839 1.00 0.00 H +ATOM 7248 N ASN A 456 -7.523 6.060 3.203 1.00 0.00 N +ATOM 7249 CA ASN A 456 -6.934 5.698 1.913 1.00 0.00 C +ATOM 7250 C ASN A 456 -5.827 4.611 2.019 1.00 0.00 C +ATOM 7251 O ASN A 456 -5.894 3.753 1.137 1.00 0.00 O +ATOM 7252 CB ASN A 456 -6.509 6.991 1.154 1.00 0.00 C +ATOM 7253 CG ASN A 456 -5.678 8.047 1.856 1.00 0.00 C +ATOM 7254 ND2 ASN A 456 -5.895 9.297 1.480 1.00 0.00 N +ATOM 7255 OD1 ASN A 456 -4.791 7.874 2.612 1.00 0.00 O +ATOM 7256 H ASN A 456 -7.402 7.048 3.389 1.00 0.00 H +ATOM 7257 HA ASN A 456 -7.711 5.130 1.401 1.00 0.00 H +ATOM 7258 HB2 ASN A 456 -6.122 6.774 0.158 1.00 0.00 H +ATOM 7259 HB3 ASN A 456 -7.456 7.452 0.875 1.00 0.00 H +ATOM 7260 HD21 ASN A 456 -6.676 9.506 0.870 1.00 0.00 H +ATOM 7261 HD22 ASN A 456 -5.093 9.907 1.583 1.00 0.00 H +ATOM 7262 N PHE A 457 -4.933 4.645 3.012 1.00 0.00 N +ATOM 7263 CA PHE A 457 -3.923 3.597 3.278 1.00 0.00 C +ATOM 7264 C PHE A 457 -4.029 3.363 4.825 1.00 0.00 C +ATOM 7265 O PHE A 457 -3.129 3.602 5.588 1.00 0.00 O +ATOM 7266 CB PHE A 457 -2.545 4.022 2.843 1.00 0.00 C +ATOM 7267 CG PHE A 457 -2.216 4.236 1.350 1.00 0.00 C +ATOM 7268 CD1 PHE A 457 -2.233 5.544 0.800 1.00 0.00 C +ATOM 7269 CD2 PHE A 457 -1.847 3.182 0.456 1.00 0.00 C +ATOM 7270 CE1 PHE A 457 -1.606 5.782 -0.434 1.00 0.00 C +ATOM 7271 CE2 PHE A 457 -1.414 3.430 -0.846 1.00 0.00 C +ATOM 7272 CZ PHE A 457 -1.247 4.701 -1.283 1.00 0.00 C +ATOM 7273 H PHE A 457 -5.002 5.467 3.599 1.00 0.00 H +ATOM 7274 HA PHE A 457 -4.245 2.661 2.821 1.00 0.00 H +ATOM 7275 HB2 PHE A 457 -2.355 4.999 3.287 1.00 0.00 H +ATOM 7276 HB3 PHE A 457 -1.837 3.261 3.169 1.00 0.00 H +ATOM 7277 HD1 PHE A 457 -2.710 6.360 1.322 1.00 0.00 H +ATOM 7278 HD2 PHE A 457 -1.858 2.170 0.831 1.00 0.00 H +ATOM 7279 HE1 PHE A 457 -1.540 6.774 -0.855 1.00 0.00 H +ATOM 7280 HE2 PHE A 457 -1.168 2.564 -1.442 1.00 0.00 H +ATOM 7281 HZ PHE A 457 -0.977 4.887 -2.312 1.00 0.00 H +ATOM 7282 N ARG A 458 -5.205 2.854 5.190 1.00 0.00 N +ATOM 7283 CA ARG A 458 -5.620 2.377 6.498 1.00 0.00 C +ATOM 7284 C ARG A 458 -4.589 1.341 7.097 1.00 0.00 C +ATOM 7285 O ARG A 458 -3.883 0.745 6.363 1.00 0.00 O +ATOM 7286 CB ARG A 458 -6.974 1.694 6.172 1.00 0.00 C +ATOM 7287 CG ARG A 458 -6.891 0.503 5.142 1.00 0.00 C +ATOM 7288 CD ARG A 458 -8.290 0.124 4.611 1.00 0.00 C +ATOM 7289 NE ARG A 458 -8.631 1.267 3.788 1.00 0.00 N +ATOM 7290 CZ ARG A 458 -9.061 1.177 2.532 1.00 0.00 C +ATOM 7291 NH1 ARG A 458 -9.182 0.176 1.744 1.00 0.00 N +ATOM 7292 NH2 ARG A 458 -9.195 2.268 1.846 1.00 0.00 N +ATOM 7293 H ARG A 458 -5.972 2.905 4.531 1.00 0.00 H +ATOM 7294 HA ARG A 458 -5.829 3.158 7.229 1.00 0.00 H +ATOM 7295 HB2 ARG A 458 -7.424 1.298 7.082 1.00 0.00 H +ATOM 7296 HB3 ARG A 458 -7.588 2.548 5.887 1.00 0.00 H +ATOM 7297 HG2 ARG A 458 -6.237 0.661 4.284 1.00 0.00 H +ATOM 7298 HG3 ARG A 458 -6.457 -0.359 5.648 1.00 0.00 H +ATOM 7299 HD2 ARG A 458 -8.182 -0.718 3.927 1.00 0.00 H +ATOM 7300 HD3 ARG A 458 -8.927 -0.001 5.486 1.00 0.00 H +ATOM 7301 HE ARG A 458 -8.434 2.223 4.048 1.00 0.00 H +ATOM 7302 HH11 ARG A 458 -9.268 -0.756 2.121 1.00 0.00 H +ATOM 7303 HH12 ARG A 458 -9.087 0.350 0.753 1.00 0.00 H +ATOM 7304 HH21 ARG A 458 -8.892 3.178 2.165 1.00 0.00 H +ATOM 7305 HH22 ARG A 458 -9.361 2.182 0.853 1.00 0.00 H +ATOM 7306 N ASP A 459 -4.755 1.146 8.377 1.00 0.00 N +ATOM 7307 CA ASP A 459 -3.821 0.291 9.157 1.00 0.00 C +ATOM 7308 C ASP A 459 -4.321 -0.198 10.529 1.00 0.00 C +ATOM 7309 O ASP A 459 -4.785 0.609 11.330 1.00 0.00 O +ATOM 7310 CB ASP A 459 -2.532 1.142 9.558 1.00 0.00 C +ATOM 7311 CG ASP A 459 -1.622 0.539 10.623 1.00 0.00 C +ATOM 7312 OD1 ASP A 459 -1.529 -0.745 10.630 1.00 0.00 O +ATOM 7313 OD2 ASP A 459 -1.030 1.313 11.366 1.00 0.00 O +ATOM 7314 H ASP A 459 -5.474 1.711 8.814 1.00 0.00 H +ATOM 7315 HA ASP A 459 -3.552 -0.636 8.651 1.00 0.00 H +ATOM 7316 HB2 ASP A 459 -1.945 1.388 8.674 1.00 0.00 H +ATOM 7317 HB3 ASP A 459 -2.989 2.090 9.844 1.00 0.00 H +ATOM 7318 N LEU A 460 -4.461 -1.524 10.712 1.00 0.00 N +ATOM 7319 CA LEU A 460 -5.064 -2.113 11.963 1.00 0.00 C +ATOM 7320 C LEU A 460 -4.125 -2.101 13.187 1.00 0.00 C +ATOM 7321 O LEU A 460 -4.550 -2.339 14.279 1.00 0.00 O +ATOM 7322 CB LEU A 460 -5.498 -3.611 11.682 1.00 0.00 C +ATOM 7323 CG LEU A 460 -6.466 -3.831 10.537 1.00 0.00 C +ATOM 7324 CD1 LEU A 460 -6.534 -5.367 10.390 1.00 0.00 C +ATOM 7325 CD2 LEU A 460 -7.838 -3.143 10.887 1.00 0.00 C +ATOM 7326 H LEU A 460 -4.132 -2.178 10.012 1.00 0.00 H +ATOM 7327 HA LEU A 460 -5.988 -1.580 12.188 1.00 0.00 H +ATOM 7328 HB2 LEU A 460 -4.644 -4.237 11.423 1.00 0.00 H +ATOM 7329 HB3 LEU A 460 -5.927 -4.030 12.592 1.00 0.00 H +ATOM 7330 HG LEU A 460 -6.036 -3.442 9.614 1.00 0.00 H +ATOM 7331 HD11 LEU A 460 -5.524 -5.622 10.069 1.00 0.00 H +ATOM 7332 HD12 LEU A 460 -7.138 -5.545 9.500 1.00 0.00 H +ATOM 7333 HD13 LEU A 460 -6.876 -5.837 11.312 1.00 0.00 H +ATOM 7334 HD21 LEU A 460 -7.638 -2.133 11.243 1.00 0.00 H +ATOM 7335 HD22 LEU A 460 -8.649 -3.235 10.165 1.00 0.00 H +ATOM 7336 HD23 LEU A 460 -8.218 -3.691 11.749 1.00 0.00 H +ATOM 7337 N ASP A 461 -2.810 -1.910 12.931 1.00 0.00 N +ATOM 7338 CA ASP A 461 -1.738 -1.756 13.929 1.00 0.00 C +ATOM 7339 C ASP A 461 -2.049 -0.444 14.617 1.00 0.00 C +ATOM 7340 O ASP A 461 -1.991 -0.448 15.832 1.00 0.00 O +ATOM 7341 CB ASP A 461 -0.341 -1.816 13.381 1.00 0.00 C +ATOM 7342 CG ASP A 461 0.065 -3.156 12.704 1.00 0.00 C +ATOM 7343 OD1 ASP A 461 1.263 -3.444 12.545 1.00 0.00 O +ATOM 7344 OD2 ASP A 461 -0.758 -3.968 12.341 1.00 0.00 O +ATOM 7345 H ASP A 461 -2.501 -1.746 11.980 1.00 0.00 H +ATOM 7346 HA ASP A 461 -1.801 -2.535 14.689 1.00 0.00 H +ATOM 7347 HB2 ASP A 461 -0.107 -1.019 12.675 1.00 0.00 H +ATOM 7348 HB3 ASP A 461 0.311 -1.814 14.254 1.00 0.00 H +ATOM 7349 N ILE A 462 -2.502 0.558 13.919 1.00 0.00 N +ATOM 7350 CA ILE A 462 -3.013 1.783 14.470 1.00 0.00 C +ATOM 7351 C ILE A 462 -4.182 1.692 15.510 1.00 0.00 C +ATOM 7352 O ILE A 462 -4.339 2.509 16.385 1.00 0.00 O +ATOM 7353 CB ILE A 462 -3.348 2.746 13.217 1.00 0.00 C +ATOM 7354 CG1 ILE A 462 -2.316 3.898 13.021 1.00 0.00 C +ATOM 7355 CG2 ILE A 462 -4.761 3.265 13.291 1.00 0.00 C +ATOM 7356 CD1 ILE A 462 -2.641 4.929 11.979 1.00 0.00 C +ATOM 7357 H ILE A 462 -2.323 0.669 12.928 1.00 0.00 H +ATOM 7358 HA ILE A 462 -2.201 2.308 14.974 1.00 0.00 H +ATOM 7359 HB ILE A 462 -3.412 2.255 12.246 1.00 0.00 H +ATOM 7360 HG12 ILE A 462 -2.377 4.390 13.992 1.00 0.00 H +ATOM 7361 HG13 ILE A 462 -1.298 3.577 12.799 1.00 0.00 H +ATOM 7362 HG21 ILE A 462 -5.018 3.773 12.362 1.00 0.00 H +ATOM 7363 HG22 ILE A 462 -4.883 3.822 14.220 1.00 0.00 H +ATOM 7364 HG23 ILE A 462 -5.467 2.435 13.258 1.00 0.00 H +ATOM 7365 HD11 ILE A 462 -2.605 4.436 11.007 1.00 0.00 H +ATOM 7366 HD12 ILE A 462 -1.968 5.784 12.026 1.00 0.00 H +ATOM 7367 HD13 ILE A 462 -3.603 5.435 12.064 1.00 0.00 H +ATOM 7368 N GLY A 463 -4.895 0.559 15.377 1.00 0.00 N +ATOM 7369 CA GLY A 463 -5.871 0.109 16.377 1.00 0.00 C +ATOM 7370 C GLY A 463 -7.121 -0.496 15.622 1.00 0.00 C +ATOM 7371 O GLY A 463 -7.215 -0.528 14.436 1.00 0.00 O +ATOM 7372 H GLY A 463 -4.694 -0.047 14.590 1.00 0.00 H +ATOM 7373 HA2 GLY A 463 -5.537 -0.778 16.916 1.00 0.00 H +ATOM 7374 HA3 GLY A 463 -6.073 0.883 17.117 1.00 0.00 H +ATOM 7375 N VAL A 464 -8.089 -1.091 16.368 1.00 0.00 N +ATOM 7376 CA VAL A 464 -9.116 -2.087 15.829 1.00 0.00 C +ATOM 7377 C VAL A 464 -10.332 -2.131 16.723 1.00 0.00 C +ATOM 7378 O VAL A 464 -10.216 -1.880 17.914 1.00 0.00 O +ATOM 7379 CB VAL A 464 -8.411 -3.410 15.493 1.00 0.00 C +ATOM 7380 CG1 VAL A 464 -7.377 -3.957 16.482 1.00 0.00 C +ATOM 7381 CG2 VAL A 464 -9.427 -4.553 15.203 1.00 0.00 C +ATOM 7382 H VAL A 464 -8.071 -0.906 17.364 1.00 0.00 H +ATOM 7383 HA VAL A 464 -9.355 -1.628 14.869 1.00 0.00 H +ATOM 7384 HB VAL A 464 -7.901 -3.315 14.535 1.00 0.00 H +ATOM 7385 HG11 VAL A 464 -7.128 -5.001 16.294 1.00 0.00 H +ATOM 7386 HG12 VAL A 464 -6.493 -3.395 16.180 1.00 0.00 H +ATOM 7387 HG13 VAL A 464 -7.630 -3.885 17.539 1.00 0.00 H +ATOM 7388 HG21 VAL A 464 -8.868 -5.398 14.801 1.00 0.00 H +ATOM 7389 HG22 VAL A 464 -10.055 -4.125 14.422 1.00 0.00 H +ATOM 7390 HG23 VAL A 464 -9.882 -4.851 16.147 1.00 0.00 H +ATOM 7391 N ASN A 465 -11.556 -2.240 16.137 1.00 0.00 N +ATOM 7392 CA ASN A 465 -12.803 -2.260 16.955 1.00 0.00 C +ATOM 7393 C ASN A 465 -13.020 -3.563 17.836 1.00 0.00 C +ATOM 7394 O ASN A 465 -12.295 -4.502 17.668 1.00 0.00 O +ATOM 7395 CB ASN A 465 -14.023 -2.102 15.968 1.00 0.00 C +ATOM 7396 CG ASN A 465 -14.388 -0.716 15.506 1.00 0.00 C +ATOM 7397 ND2 ASN A 465 -14.828 -0.518 14.279 1.00 0.00 N +ATOM 7398 OD1 ASN A 465 -14.234 0.262 16.223 1.00 0.00 O +ATOM 7399 H ASN A 465 -11.586 -2.147 15.129 1.00 0.00 H +ATOM 7400 HA ASN A 465 -12.825 -1.404 17.629 1.00 0.00 H +ATOM 7401 HB2 ASN A 465 -13.914 -2.806 15.143 1.00 0.00 H +ATOM 7402 HB3 ASN A 465 -14.927 -2.289 16.547 1.00 0.00 H +ATOM 7403 HD21 ASN A 465 -14.910 -1.312 13.655 1.00 0.00 H +ATOM 7404 HD22 ASN A 465 -15.188 0.380 13.977 1.00 0.00 H +ATOM 7405 N VAL A 466 -14.049 -3.659 18.651 1.00 0.00 N +ATOM 7406 CA VAL A 466 -14.449 -4.789 19.454 1.00 0.00 C +ATOM 7407 C VAL A 466 -15.822 -5.170 19.261 1.00 0.00 C +ATOM 7408 O VAL A 466 -16.551 -4.492 18.565 1.00 0.00 O +ATOM 7409 CB VAL A 466 -14.058 -4.492 20.906 1.00 0.00 C +ATOM 7410 CG1 VAL A 466 -12.608 -4.148 21.043 1.00 0.00 C +ATOM 7411 CG2 VAL A 466 -14.864 -3.271 21.558 1.00 0.00 C +ATOM 7412 H VAL A 466 -14.706 -2.891 18.719 1.00 0.00 H +ATOM 7413 HA VAL A 466 -13.825 -5.664 19.268 1.00 0.00 H +ATOM 7414 HB VAL A 466 -14.368 -5.352 21.501 1.00 0.00 H +ATOM 7415 HG11 VAL A 466 -12.394 -3.950 22.093 1.00 0.00 H +ATOM 7416 HG12 VAL A 466 -11.929 -4.920 20.679 1.00 0.00 H +ATOM 7417 HG13 VAL A 466 -12.524 -3.152 20.610 1.00 0.00 H +ATOM 7418 HG21 VAL A 466 -15.909 -3.293 21.250 1.00 0.00 H +ATOM 7419 HG22 VAL A 466 -14.463 -2.295 21.286 1.00 0.00 H +ATOM 7420 HG23 VAL A 466 -14.797 -3.444 22.633 1.00 0.00 H +ATOM 7421 N ASN A 467 -16.230 -6.289 19.800 1.00 0.00 N +ATOM 7422 CA ASN A 467 -17.647 -6.816 19.833 1.00 0.00 C +ATOM 7423 C ASN A 467 -18.645 -5.734 20.342 1.00 0.00 C +ATOM 7424 O ASN A 467 -18.464 -5.065 21.339 1.00 0.00 O +ATOM 7425 CB ASN A 467 -17.687 -8.017 20.793 1.00 0.00 C +ATOM 7426 CG ASN A 467 -17.310 -7.713 22.284 1.00 0.00 C +ATOM 7427 ND2 ASN A 467 -18.205 -7.812 23.215 1.00 0.00 N +ATOM 7428 OD1 ASN A 467 -16.191 -7.421 22.621 1.00 0.00 O +ATOM 7429 H ASN A 467 -15.516 -6.777 20.327 1.00 0.00 H +ATOM 7430 HA ASN A 467 -17.963 -7.230 18.875 1.00 0.00 H +ATOM 7431 HB2 ASN A 467 -18.715 -8.373 20.860 1.00 0.00 H +ATOM 7432 HB3 ASN A 467 -17.014 -8.806 20.456 1.00 0.00 H +ATOM 7433 HD21 ASN A 467 -19.162 -7.866 22.888 1.00 0.00 H +ATOM 7434 HD22 ASN A 467 -17.861 -7.655 24.155 1.00 0.00 H +ATOM 7435 N GLU A 468 -19.723 -5.504 19.610 1.00 0.00 N +ATOM 7436 CA GLU A 468 -20.666 -4.349 19.681 1.00 0.00 C +ATOM 7437 C GLU A 468 -21.628 -4.434 20.872 1.00 0.00 C +ATOM 7438 O GLU A 468 -22.359 -3.492 21.117 1.00 0.00 O +ATOM 7439 CB GLU A 468 -21.485 -4.316 18.340 1.00 0.00 C +ATOM 7440 CG GLU A 468 -22.440 -5.456 18.106 1.00 0.00 C +ATOM 7441 CD GLU A 468 -21.780 -6.799 17.768 1.00 0.00 C +ATOM 7442 OE1 GLU A 468 -22.464 -7.878 17.676 1.00 0.00 O +ATOM 7443 OE2 GLU A 468 -20.621 -6.794 17.318 1.00 0.00 O +ATOM 7444 H GLU A 468 -19.831 -6.073 18.778 1.00 0.00 H +ATOM 7445 HA GLU A 468 -20.020 -3.477 19.780 1.00 0.00 H +ATOM 7446 HB2 GLU A 468 -22.130 -3.446 18.464 1.00 0.00 H +ATOM 7447 HB3 GLU A 468 -20.780 -4.206 17.517 1.00 0.00 H +ATOM 7448 HG2 GLU A 468 -22.946 -5.555 19.067 1.00 0.00 H +ATOM 7449 HG3 GLU A 468 -23.089 -5.142 17.290 1.00 0.00 H +ATOM 7450 N SER A 469 -21.470 -5.466 21.757 1.00 0.00 N +ATOM 7451 CA SER A 469 -22.224 -5.660 22.999 1.00 0.00 C +ATOM 7452 C SER A 469 -21.461 -5.085 24.225 1.00 0.00 C +ATOM 7453 O SER A 469 -22.117 -4.826 25.257 1.00 0.00 O +ATOM 7454 CB SER A 469 -22.335 -7.217 23.253 1.00 0.00 C +ATOM 7455 OG SER A 469 -21.189 -7.997 22.870 1.00 0.00 O +ATOM 7456 H SER A 469 -20.835 -6.197 21.458 1.00 0.00 H +ATOM 7457 HA SER A 469 -23.200 -5.178 22.943 1.00 0.00 H +ATOM 7458 HB2 SER A 469 -22.422 -7.346 24.332 1.00 0.00 H +ATOM 7459 HB3 SER A 469 -23.246 -7.578 22.776 1.00 0.00 H +ATOM 7460 HG SER A 469 -21.278 -8.377 21.993 1.00 0.00 H +ATOM 7461 N ASP A 470 -20.125 -4.786 24.135 1.00 0.00 N +ATOM 7462 CA ASP A 470 -19.464 -4.020 25.254 1.00 0.00 C +ATOM 7463 C ASP A 470 -20.018 -2.601 25.335 1.00 0.00 C +ATOM 7464 O ASP A 470 -20.441 -1.972 24.405 1.00 0.00 O +ATOM 7465 CB ASP A 470 -18.007 -4.014 24.803 1.00 0.00 C +ATOM 7466 CG ASP A 470 -16.977 -3.701 25.867 1.00 0.00 C +ATOM 7467 OD1 ASP A 470 -17.245 -2.911 26.789 1.00 0.00 O +ATOM 7468 OD2 ASP A 470 -15.804 -4.121 25.688 1.00 0.00 O +ATOM 7469 H ASP A 470 -19.657 -4.811 23.237 1.00 0.00 H +ATOM 7470 HA ASP A 470 -19.582 -4.485 26.232 1.00 0.00 H +ATOM 7471 HB2 ASP A 470 -17.690 -5.006 24.482 1.00 0.00 H +ATOM 7472 HB3 ASP A 470 -17.891 -3.320 23.971 1.00 0.00 H +ATOM 7473 N TYR A 471 -20.085 -2.013 26.560 1.00 0.00 N +ATOM 7474 CA TYR A 471 -20.380 -0.655 26.811 1.00 0.00 C +ATOM 7475 C TYR A 471 -19.197 0.222 26.271 1.00 0.00 C +ATOM 7476 O TYR A 471 -19.486 1.334 25.824 1.00 0.00 O +ATOM 7477 CB TYR A 471 -20.500 -0.348 28.319 1.00 0.00 C +ATOM 7478 CG TYR A 471 -21.286 -1.351 29.192 1.00 0.00 C +ATOM 7479 CD1 TYR A 471 -22.482 -1.935 28.717 1.00 0.00 C +ATOM 7480 CD2 TYR A 471 -20.852 -1.706 30.458 1.00 0.00 C +ATOM 7481 CE1 TYR A 471 -23.251 -2.822 29.577 1.00 0.00 C +ATOM 7482 CE2 TYR A 471 -21.608 -2.478 31.363 1.00 0.00 C +ATOM 7483 CZ TYR A 471 -22.838 -3.033 30.871 1.00 0.00 C +ATOM 7484 OH TYR A 471 -23.601 -3.775 31.799 1.00 0.00 O +ATOM 7485 H TYR A 471 -19.751 -2.547 27.354 1.00 0.00 H +ATOM 7486 HA TYR A 471 -21.313 -0.376 26.321 1.00 0.00 H +ATOM 7487 HB2 TYR A 471 -19.494 -0.420 28.733 1.00 0.00 H +ATOM 7488 HB3 TYR A 471 -20.787 0.698 28.421 1.00 0.00 H +ATOM 7489 HD1 TYR A 471 -22.887 -1.610 27.769 1.00 0.00 H +ATOM 7490 HD2 TYR A 471 -19.938 -1.262 30.824 1.00 0.00 H +ATOM 7491 HE1 TYR A 471 -24.181 -3.249 29.232 1.00 0.00 H +ATOM 7492 HE2 TYR A 471 -21.357 -2.485 32.414 1.00 0.00 H +ATOM 7493 HH TYR A 471 -23.159 -3.837 32.649 1.00 0.00 H +ATOM 7494 N ASP A 472 -17.960 -0.309 26.119 1.00 0.00 N +ATOM 7495 CA ASP A 472 -16.821 0.559 25.729 1.00 0.00 C +ATOM 7496 C ASP A 472 -16.391 0.649 24.263 1.00 0.00 C +ATOM 7497 O ASP A 472 -15.390 1.271 23.906 1.00 0.00 O +ATOM 7498 CB ASP A 472 -15.633 0.362 26.755 1.00 0.00 C +ATOM 7499 CG ASP A 472 -15.940 0.803 28.167 1.00 0.00 C +ATOM 7500 OD1 ASP A 472 -15.647 0.012 29.073 1.00 0.00 O +ATOM 7501 OD2 ASP A 472 -16.433 1.917 28.430 1.00 0.00 O +ATOM 7502 H ASP A 472 -17.736 -1.218 26.506 1.00 0.00 H +ATOM 7503 HA ASP A 472 -17.244 1.501 26.078 1.00 0.00 H +ATOM 7504 HB2 ASP A 472 -15.338 -0.687 26.750 1.00 0.00 H +ATOM 7505 HB3 ASP A 472 -14.786 0.894 26.322 1.00 0.00 H +ATOM 7506 N TYR A 473 -17.323 0.197 23.462 1.00 0.00 N +ATOM 7507 CA TYR A 473 -17.154 0.039 21.954 1.00 0.00 C +ATOM 7508 C TYR A 473 -16.804 1.392 21.220 1.00 0.00 C +ATOM 7509 O TYR A 473 -15.864 1.443 20.376 1.00 0.00 O +ATOM 7510 CB TYR A 473 -18.535 -0.508 21.530 1.00 0.00 C +ATOM 7511 CG TYR A 473 -18.745 -0.843 20.018 1.00 0.00 C +ATOM 7512 CD1 TYR A 473 -17.751 -1.209 19.123 1.00 0.00 C +ATOM 7513 CD2 TYR A 473 -20.078 -0.652 19.427 1.00 0.00 C +ATOM 7514 CE1 TYR A 473 -17.927 -1.388 17.752 1.00 0.00 C +ATOM 7515 CE2 TYR A 473 -20.259 -0.930 18.056 1.00 0.00 C +ATOM 7516 CZ TYR A 473 -19.178 -1.228 17.205 1.00 0.00 C +ATOM 7517 OH TYR A 473 -19.436 -1.644 15.941 1.00 0.00 O +ATOM 7518 H TYR A 473 -18.173 -0.208 23.837 1.00 0.00 H +ATOM 7519 HA TYR A 473 -16.355 -0.700 21.892 1.00 0.00 H +ATOM 7520 HB2 TYR A 473 -18.565 -1.456 22.067 1.00 0.00 H +ATOM 7521 HB3 TYR A 473 -19.329 0.206 21.752 1.00 0.00 H +ATOM 7522 HD1 TYR A 473 -16.791 -1.457 19.551 1.00 0.00 H +ATOM 7523 HD2 TYR A 473 -20.937 -0.400 20.032 1.00 0.00 H +ATOM 7524 HE1 TYR A 473 -17.089 -1.814 17.220 1.00 0.00 H +ATOM 7525 HE2 TYR A 473 -21.239 -0.732 17.647 1.00 0.00 H +ATOM 7526 HH TYR A 473 -18.744 -2.232 15.629 1.00 0.00 H +ATOM 7527 N VAL A 474 -17.421 2.513 21.640 1.00 0.00 N +ATOM 7528 CA VAL A 474 -17.059 3.813 21.064 1.00 0.00 C +ATOM 7529 C VAL A 474 -15.773 4.417 21.672 1.00 0.00 C +ATOM 7530 O VAL A 474 -15.009 5.044 20.988 1.00 0.00 O +ATOM 7531 CB VAL A 474 -18.252 4.789 21.301 1.00 0.00 C +ATOM 7532 CG1 VAL A 474 -18.123 6.171 20.662 1.00 0.00 C +ATOM 7533 CG2 VAL A 474 -19.657 4.284 21.012 1.00 0.00 C +ATOM 7534 H VAL A 474 -18.090 2.429 22.396 1.00 0.00 H +ATOM 7535 HA VAL A 474 -16.962 3.732 19.982 1.00 0.00 H +ATOM 7536 HB VAL A 474 -18.341 5.043 22.358 1.00 0.00 H +ATOM 7537 HG11 VAL A 474 -18.109 6.016 19.583 1.00 0.00 H +ATOM 7538 HG12 VAL A 474 -19.000 6.791 20.847 1.00 0.00 H +ATOM 7539 HG13 VAL A 474 -17.236 6.655 21.072 1.00 0.00 H +ATOM 7540 HG21 VAL A 474 -19.756 3.334 21.536 1.00 0.00 H +ATOM 7541 HG22 VAL A 474 -19.725 3.952 19.976 1.00 0.00 H +ATOM 7542 HG23 VAL A 474 -20.433 5.012 21.249 1.00 0.00 H +ATOM 7543 N ALA A 475 -15.516 4.250 22.946 1.00 0.00 N +ATOM 7544 CA ALA A 475 -14.165 4.684 23.470 1.00 0.00 C +ATOM 7545 C ALA A 475 -13.024 3.961 22.776 1.00 0.00 C +ATOM 7546 O ALA A 475 -12.029 4.604 22.459 1.00 0.00 O +ATOM 7547 CB ALA A 475 -14.128 4.342 24.950 1.00 0.00 C +ATOM 7548 H ALA A 475 -16.190 3.711 23.477 1.00 0.00 H +ATOM 7549 HA ALA A 475 -14.097 5.758 23.294 1.00 0.00 H +ATOM 7550 HB1 ALA A 475 -13.370 4.952 25.441 1.00 0.00 H +ATOM 7551 HB2 ALA A 475 -13.896 3.280 25.027 1.00 0.00 H +ATOM 7552 HB3 ALA A 475 -15.060 4.594 25.457 1.00 0.00 H +ATOM 7553 N LYS A 476 -13.113 2.630 22.617 1.00 0.00 N +ATOM 7554 CA LYS A 476 -12.194 1.775 21.939 1.00 0.00 C +ATOM 7555 C LYS A 476 -12.107 2.123 20.460 1.00 0.00 C +ATOM 7556 O LYS A 476 -11.020 2.100 19.898 1.00 0.00 O +ATOM 7557 CB LYS A 476 -12.666 0.348 22.237 1.00 0.00 C +ATOM 7558 CG LYS A 476 -12.489 -0.031 23.734 1.00 0.00 C +ATOM 7559 CD LYS A 476 -13.017 -1.424 24.061 1.00 0.00 C +ATOM 7560 CE LYS A 476 -12.825 -1.788 25.568 1.00 0.00 C +ATOM 7561 NZ LYS A 476 -13.266 -3.202 25.928 1.00 0.00 N +ATOM 7562 H LYS A 476 -13.956 2.203 22.984 1.00 0.00 H +ATOM 7563 HA LYS A 476 -11.181 1.922 22.314 1.00 0.00 H +ATOM 7564 HB2 LYS A 476 -13.680 0.202 21.864 1.00 0.00 H +ATOM 7565 HB3 LYS A 476 -12.088 -0.377 21.665 1.00 0.00 H +ATOM 7566 HG2 LYS A 476 -11.442 -0.061 24.036 1.00 0.00 H +ATOM 7567 HG3 LYS A 476 -12.974 0.726 24.350 1.00 0.00 H +ATOM 7568 HD2 LYS A 476 -14.064 -1.500 23.768 1.00 0.00 H +ATOM 7569 HD3 LYS A 476 -12.462 -2.118 23.430 1.00 0.00 H +ATOM 7570 HE2 LYS A 476 -11.839 -1.555 25.970 1.00 0.00 H +ATOM 7571 HE3 LYS A 476 -13.508 -1.125 26.100 1.00 0.00 H +ATOM 7572 HZ1 LYS A 476 -12.828 -3.927 25.377 1.00 0.00 H +ATOM 7573 HZ2 LYS A 476 -14.264 -3.350 25.963 1.00 0.00 H +ATOM 7574 HZ3 LYS A 476 -12.951 -3.350 26.876 1.00 0.00 H +ATOM 7575 N ALA A 477 -13.116 2.597 19.815 1.00 0.00 N +ATOM 7576 CA ALA A 477 -12.972 3.090 18.458 1.00 0.00 C +ATOM 7577 C ALA A 477 -12.153 4.400 18.496 1.00 0.00 C +ATOM 7578 O ALA A 477 -11.318 4.640 17.664 1.00 0.00 O +ATOM 7579 CB ALA A 477 -14.369 3.276 18.031 1.00 0.00 C +ATOM 7580 H ALA A 477 -13.956 2.774 20.352 1.00 0.00 H +ATOM 7581 HA ALA A 477 -12.407 2.348 17.894 1.00 0.00 H +ATOM 7582 HB1 ALA A 477 -14.983 2.466 18.426 1.00 0.00 H +ATOM 7583 HB2 ALA A 477 -14.479 3.329 16.948 1.00 0.00 H +ATOM 7584 HB3 ALA A 477 -14.739 4.191 18.492 1.00 0.00 H +ATOM 7585 N SER A 478 -12.349 5.338 19.474 1.00 0.00 N +ATOM 7586 CA SER A 478 -11.649 6.626 19.508 1.00 0.00 C +ATOM 7587 C SER A 478 -10.103 6.549 19.451 1.00 0.00 C +ATOM 7588 O SER A 478 -9.444 7.365 18.800 1.00 0.00 O +ATOM 7589 CB SER A 478 -12.192 7.354 20.746 1.00 0.00 C +ATOM 7590 OG SER A 478 -11.361 7.149 21.881 1.00 0.00 O +ATOM 7591 H SER A 478 -13.018 5.113 20.200 1.00 0.00 H +ATOM 7592 HA SER A 478 -11.973 7.174 18.623 1.00 0.00 H +ATOM 7593 HB2 SER A 478 -12.028 8.404 20.503 1.00 0.00 H +ATOM 7594 HB3 SER A 478 -13.242 7.087 20.859 1.00 0.00 H +ATOM 7595 HG SER A 478 -11.344 6.220 22.119 1.00 0.00 H +ATOM 7596 N VAL A 479 -9.532 5.373 19.935 1.00 0.00 N +ATOM 7597 CA VAL A 479 -8.073 5.209 19.899 1.00 0.00 C +ATOM 7598 C VAL A 479 -7.553 5.226 18.405 1.00 0.00 C +ATOM 7599 O VAL A 479 -6.527 5.793 18.235 1.00 0.00 O +ATOM 7600 CB VAL A 479 -7.571 3.817 20.473 1.00 0.00 C +ATOM 7601 CG1 VAL A 479 -6.040 3.564 20.299 1.00 0.00 C +ATOM 7602 CG2 VAL A 479 -7.818 3.477 21.925 1.00 0.00 C +ATOM 7603 H VAL A 479 -10.110 4.729 20.462 1.00 0.00 H +ATOM 7604 HA VAL A 479 -7.577 5.933 20.544 1.00 0.00 H +ATOM 7605 HB VAL A 479 -8.054 3.037 19.884 1.00 0.00 H +ATOM 7606 HG11 VAL A 479 -5.705 2.554 20.537 1.00 0.00 H +ATOM 7607 HG12 VAL A 479 -5.703 3.721 19.274 1.00 0.00 H +ATOM 7608 HG13 VAL A 479 -5.472 4.296 20.873 1.00 0.00 H +ATOM 7609 HG21 VAL A 479 -8.885 3.479 22.148 1.00 0.00 H +ATOM 7610 HG22 VAL A 479 -7.231 4.082 22.615 1.00 0.00 H +ATOM 7611 HG23 VAL A 479 -7.550 2.445 22.148 1.00 0.00 H +ATOM 7612 N TRP A 480 -8.317 4.631 17.476 1.00 0.00 N +ATOM 7613 CA TRP A 480 -7.863 4.572 16.105 1.00 0.00 C +ATOM 7614 C TRP A 480 -8.609 5.671 15.249 1.00 0.00 C +ATOM 7615 O TRP A 480 -8.048 6.169 14.259 1.00 0.00 O +ATOM 7616 CB TRP A 480 -8.017 3.140 15.531 1.00 0.00 C +ATOM 7617 CG TRP A 480 -9.495 2.645 15.347 1.00 0.00 C +ATOM 7618 CD1 TRP A 480 -10.124 1.645 16.062 1.00 0.00 C +ATOM 7619 CD2 TRP A 480 -10.466 2.967 14.320 1.00 0.00 C +ATOM 7620 CE2 TRP A 480 -11.743 2.404 14.720 1.00 0.00 C +ATOM 7621 CE3 TRP A 480 -10.495 3.800 13.228 1.00 0.00 C +ATOM 7622 NE1 TRP A 480 -11.393 1.476 15.666 1.00 0.00 N +ATOM 7623 CZ2 TRP A 480 -12.885 2.696 14.114 1.00 0.00 C +ATOM 7624 CZ3 TRP A 480 -11.656 4.149 12.497 1.00 0.00 C +ATOM 7625 CH2 TRP A 480 -12.896 3.612 13.031 1.00 0.00 C +ATOM 7626 H TRP A 480 -9.187 4.192 17.752 1.00 0.00 H +ATOM 7627 HA TRP A 480 -6.823 4.893 16.043 1.00 0.00 H +ATOM 7628 HB2 TRP A 480 -7.642 3.001 14.518 1.00 0.00 H +ATOM 7629 HB3 TRP A 480 -7.387 2.399 16.021 1.00 0.00 H +ATOM 7630 HD1 TRP A 480 -9.636 1.216 16.925 1.00 0.00 H +ATOM 7631 HE1 TRP A 480 -12.036 0.849 16.129 1.00 0.00 H +ATOM 7632 HE3 TRP A 480 -9.570 4.214 12.855 1.00 0.00 H +ATOM 7633 HZ2 TRP A 480 -13.770 2.134 14.373 1.00 0.00 H +ATOM 7634 HZ3 TRP A 480 -11.717 4.762 11.609 1.00 0.00 H +ATOM 7635 HH2 TRP A 480 -13.849 3.806 12.561 1.00 0.00 H +ATOM 7636 N GLY A 481 -9.896 5.881 15.496 1.00 0.00 N +ATOM 7637 CA GLY A 481 -10.708 6.883 14.747 1.00 0.00 C +ATOM 7638 C GLY A 481 -10.132 8.305 14.734 1.00 0.00 C +ATOM 7639 O GLY A 481 -10.176 8.973 13.705 1.00 0.00 O +ATOM 7640 H GLY A 481 -10.318 5.359 16.255 1.00 0.00 H +ATOM 7641 HA2 GLY A 481 -10.911 6.408 13.787 1.00 0.00 H +ATOM 7642 HA3 GLY A 481 -11.686 6.901 15.230 1.00 0.00 H +ATOM 7643 N THR A 482 -9.694 8.796 15.894 1.00 0.00 N +ATOM 7644 CA THR A 482 -9.032 10.058 16.021 1.00 0.00 C +ATOM 7645 C THR A 482 -7.770 10.212 15.170 1.00 0.00 C +ATOM 7646 O THR A 482 -7.450 11.291 14.697 1.00 0.00 O +ATOM 7647 CB THR A 482 -8.669 10.310 17.519 1.00 0.00 C +ATOM 7648 CG2 THR A 482 -9.895 10.591 18.344 1.00 0.00 C +ATOM 7649 OG1 THR A 482 -7.901 9.315 18.071 1.00 0.00 O +ATOM 7650 H THR A 482 -9.675 8.080 16.611 1.00 0.00 H +ATOM 7651 HA THR A 482 -9.715 10.835 15.678 1.00 0.00 H +ATOM 7652 HB THR A 482 -8.186 11.287 17.527 1.00 0.00 H +ATOM 7653 HG1 THR A 482 -8.475 8.580 18.300 1.00 0.00 H +ATOM 7654 HG21 THR A 482 -9.541 10.747 19.363 1.00 0.00 H +ATOM 7655 HG22 THR A 482 -10.565 9.741 18.470 1.00 0.00 H +ATOM 7656 HG23 THR A 482 -10.296 11.533 17.969 1.00 0.00 H +ATOM 7657 N LYS A 483 -6.968 9.146 14.908 1.00 0.00 N +ATOM 7658 CA LYS A 483 -5.754 9.145 14.056 1.00 0.00 C +ATOM 7659 C LYS A 483 -6.166 9.540 12.660 1.00 0.00 C +ATOM 7660 O LYS A 483 -5.464 10.278 12.056 1.00 0.00 O +ATOM 7661 CB LYS A 483 -5.020 7.825 14.084 1.00 0.00 C +ATOM 7662 CG LYS A 483 -4.456 7.733 15.551 1.00 0.00 C +ATOM 7663 CD LYS A 483 -4.031 6.342 15.839 1.00 0.00 C +ATOM 7664 CE LYS A 483 -3.682 6.222 17.310 1.00 0.00 C +ATOM 7665 NZ LYS A 483 -3.160 4.882 17.567 1.00 0.00 N +ATOM 7666 H LYS A 483 -7.247 8.281 15.355 1.00 0.00 H +ATOM 7667 HA LYS A 483 -5.087 9.945 14.376 1.00 0.00 H +ATOM 7668 HB2 LYS A 483 -5.777 7.075 13.856 1.00 0.00 H +ATOM 7669 HB3 LYS A 483 -4.170 7.882 13.404 1.00 0.00 H +ATOM 7670 HG2 LYS A 483 -3.733 8.518 15.776 1.00 0.00 H +ATOM 7671 HG3 LYS A 483 -5.334 7.866 16.183 1.00 0.00 H +ATOM 7672 HD2 LYS A 483 -4.709 5.516 15.623 1.00 0.00 H +ATOM 7673 HD3 LYS A 483 -3.119 6.177 15.266 1.00 0.00 H +ATOM 7674 HE2 LYS A 483 -2.936 6.970 17.580 1.00 0.00 H +ATOM 7675 HE3 LYS A 483 -4.572 6.419 17.906 1.00 0.00 H +ATOM 7676 HZ1 LYS A 483 -2.238 4.799 17.164 1.00 0.00 H +ATOM 7677 HZ2 LYS A 483 -3.752 4.129 17.246 1.00 0.00 H +ATOM 7678 HZ3 LYS A 483 -3.216 4.684 18.556 1.00 0.00 H +ATOM 7679 N TYR A 484 -7.338 9.015 12.142 1.00 0.00 N +ATOM 7680 CA TYR A 484 -7.841 9.422 10.854 1.00 0.00 C +ATOM 7681 C TYR A 484 -8.744 10.669 10.780 1.00 0.00 C +ATOM 7682 O TYR A 484 -8.515 11.536 9.965 1.00 0.00 O +ATOM 7683 CB TYR A 484 -8.697 8.340 10.221 1.00 0.00 C +ATOM 7684 CG TYR A 484 -8.119 6.913 10.293 1.00 0.00 C +ATOM 7685 CD1 TYR A 484 -6.752 6.648 9.989 1.00 0.00 C +ATOM 7686 CD2 TYR A 484 -9.039 5.872 10.517 1.00 0.00 C +ATOM 7687 CE1 TYR A 484 -6.334 5.362 9.822 1.00 0.00 C +ATOM 7688 CE2 TYR A 484 -8.522 4.535 10.298 1.00 0.00 C +ATOM 7689 CZ TYR A 484 -7.163 4.250 9.957 1.00 0.00 C +ATOM 7690 OH TYR A 484 -6.855 2.989 9.623 1.00 0.00 O +ATOM 7691 H TYR A 484 -7.812 8.245 12.598 1.00 0.00 H +ATOM 7692 HA TYR A 484 -6.993 9.532 10.179 1.00 0.00 H +ATOM 7693 HB2 TYR A 484 -9.583 8.276 10.853 1.00 0.00 H +ATOM 7694 HB3 TYR A 484 -8.998 8.587 9.202 1.00 0.00 H +ATOM 7695 HD1 TYR A 484 -6.034 7.442 9.847 1.00 0.00 H +ATOM 7696 HD2 TYR A 484 -9.987 6.207 10.910 1.00 0.00 H +ATOM 7697 HE1 TYR A 484 -5.341 5.165 9.445 1.00 0.00 H +ATOM 7698 HE2 TYR A 484 -9.166 3.672 10.386 1.00 0.00 H +ATOM 7699 HH TYR A 484 -7.528 2.359 9.891 1.00 0.00 H +ATOM 7700 N PHE A 485 -9.652 10.834 11.700 1.00 0.00 N +ATOM 7701 CA PHE A 485 -10.756 11.866 11.626 1.00 0.00 C +ATOM 7702 C PHE A 485 -10.588 13.052 12.671 1.00 0.00 C +ATOM 7703 O PHE A 485 -11.289 14.036 12.562 1.00 0.00 O +ATOM 7704 CB PHE A 485 -12.149 11.186 11.923 1.00 0.00 C +ATOM 7705 CG PHE A 485 -12.490 10.005 11.031 1.00 0.00 C +ATOM 7706 CD1 PHE A 485 -12.627 10.118 9.645 1.00 0.00 C +ATOM 7707 CD2 PHE A 485 -12.616 8.646 11.528 1.00 0.00 C +ATOM 7708 CE1 PHE A 485 -12.721 9.021 8.835 1.00 0.00 C +ATOM 7709 CE2 PHE A 485 -12.569 7.554 10.691 1.00 0.00 C +ATOM 7710 CZ PHE A 485 -12.731 7.797 9.397 1.00 0.00 C +ATOM 7711 H PHE A 485 -9.585 10.117 12.412 1.00 0.00 H +ATOM 7712 HA PHE A 485 -10.795 12.281 10.619 1.00 0.00 H +ATOM 7713 HB2 PHE A 485 -12.283 10.890 12.964 1.00 0.00 H +ATOM 7714 HB3 PHE A 485 -12.930 11.933 11.779 1.00 0.00 H +ATOM 7715 HD1 PHE A 485 -12.553 11.095 9.190 1.00 0.00 H +ATOM 7716 HD2 PHE A 485 -12.418 8.471 12.575 1.00 0.00 H +ATOM 7717 HE1 PHE A 485 -12.717 9.059 7.756 1.00 0.00 H +ATOM 7718 HE2 PHE A 485 -12.768 6.538 10.999 1.00 0.00 H +ATOM 7719 HZ PHE A 485 -12.737 6.933 8.749 1.00 0.00 H +ATOM 7720 N ARG A 486 -9.634 12.963 13.566 1.00 0.00 N +ATOM 7721 CA ARG A 486 -9.471 13.911 14.691 1.00 0.00 C +ATOM 7722 C ARG A 486 -10.791 14.292 15.322 1.00 0.00 C +ATOM 7723 O ARG A 486 -11.643 13.433 15.523 1.00 0.00 O +ATOM 7724 CB ARG A 486 -8.577 15.144 14.389 1.00 0.00 C +ATOM 7725 CG ARG A 486 -7.096 14.707 13.883 1.00 0.00 C +ATOM 7726 CD ARG A 486 -5.948 15.764 14.046 1.00 0.00 C +ATOM 7727 NE ARG A 486 -6.327 17.075 13.510 1.00 0.00 N +ATOM 7728 CZ ARG A 486 -5.550 17.834 12.820 1.00 0.00 C +ATOM 7729 NH1 ARG A 486 -4.256 17.826 13.003 1.00 0.00 N +ATOM 7730 NH2 ARG A 486 -5.983 18.693 11.991 1.00 0.00 N +ATOM 7731 H ARG A 486 -8.932 12.238 13.473 1.00 0.00 H +ATOM 7732 HA ARG A 486 -9.015 13.370 15.520 1.00 0.00 H +ATOM 7733 HB2 ARG A 486 -8.980 15.885 13.699 1.00 0.00 H +ATOM 7734 HB3 ARG A 486 -8.370 15.638 15.338 1.00 0.00 H +ATOM 7735 HG2 ARG A 486 -6.910 13.750 14.369 1.00 0.00 H +ATOM 7736 HG3 ARG A 486 -7.104 14.438 12.826 1.00 0.00 H +ATOM 7737 HD2 ARG A 486 -5.701 15.899 15.099 1.00 0.00 H +ATOM 7738 HD3 ARG A 486 -5.210 15.383 13.340 1.00 0.00 H +ATOM 7739 HE ARG A 486 -7.284 17.372 13.635 1.00 0.00 H +ATOM 7740 HH11 ARG A 486 -3.902 17.357 13.825 1.00 0.00 H +ATOM 7741 HH12 ARG A 486 -3.771 18.419 12.345 1.00 0.00 H +ATOM 7742 HH21 ARG A 486 -6.984 18.629 11.869 1.00 0.00 H +ATOM 7743 HH22 ARG A 486 -5.457 19.073 11.217 1.00 0.00 H +ATOM 7744 N ASN A 487 -11.054 15.556 15.624 1.00 0.00 N +ATOM 7745 CA ASN A 487 -12.360 15.967 16.145 1.00 0.00 C +ATOM 7746 C ASN A 487 -13.569 15.537 15.332 1.00 0.00 C +ATOM 7747 O ASN A 487 -14.636 15.365 15.941 1.00 0.00 O +ATOM 7748 CB ASN A 487 -12.249 17.511 16.268 1.00 0.00 C +ATOM 7749 CG ASN A 487 -13.434 18.142 16.930 1.00 0.00 C +ATOM 7750 ND2 ASN A 487 -14.157 18.994 16.286 1.00 0.00 N +ATOM 7751 OD1 ASN A 487 -13.738 17.739 18.041 1.00 0.00 O +ATOM 7752 H ASN A 487 -10.281 16.209 15.580 1.00 0.00 H +ATOM 7753 HA ASN A 487 -12.525 15.553 17.139 1.00 0.00 H +ATOM 7754 HB2 ASN A 487 -11.385 17.837 16.847 1.00 0.00 H +ATOM 7755 HB3 ASN A 487 -12.056 17.938 15.284 1.00 0.00 H +ATOM 7756 HD21 ASN A 487 -13.957 19.149 15.306 1.00 0.00 H +ATOM 7757 HD22 ASN A 487 -15.010 19.354 16.697 1.00 0.00 H +ATOM 7758 N ASN A 488 -13.440 15.188 14.037 1.00 0.00 N +ATOM 7759 CA ASN A 488 -14.593 14.755 13.228 1.00 0.00 C +ATOM 7760 C ASN A 488 -15.080 13.368 13.635 1.00 0.00 C +ATOM 7761 O ASN A 488 -16.294 13.177 13.493 1.00 0.00 O +ATOM 7762 CB ASN A 488 -14.242 14.814 11.740 1.00 0.00 C +ATOM 7763 CG ASN A 488 -13.708 16.196 11.229 1.00 0.00 C +ATOM 7764 ND2 ASN A 488 -12.559 16.213 10.599 1.00 0.00 N +ATOM 7765 OD1 ASN A 488 -14.339 17.244 11.346 1.00 0.00 O +ATOM 7766 H ASN A 488 -12.523 14.961 13.671 1.00 0.00 H +ATOM 7767 HA ASN A 488 -15.443 15.401 13.450 1.00 0.00 H +ATOM 7768 HB2 ASN A 488 -13.696 13.958 11.343 1.00 0.00 H +ATOM 7769 HB3 ASN A 488 -15.191 14.736 11.211 1.00 0.00 H +ATOM 7770 HD21 ASN A 488 -11.842 15.506 10.484 1.00 0.00 H +ATOM 7771 HD22 ASN A 488 -12.345 17.186 10.412 1.00 0.00 H +ATOM 7772 N PHE A 489 -14.215 12.569 14.266 1.00 0.00 N +ATOM 7773 CA PHE A 489 -14.732 11.330 14.853 1.00 0.00 C +ATOM 7774 C PHE A 489 -16.022 11.447 15.623 1.00 0.00 C +ATOM 7775 O PHE A 489 -16.919 10.643 15.419 1.00 0.00 O +ATOM 7776 CB PHE A 489 -13.598 10.583 15.696 1.00 0.00 C +ATOM 7777 CG PHE A 489 -14.034 9.286 16.217 1.00 0.00 C +ATOM 7778 CD1 PHE A 489 -14.150 8.230 15.341 1.00 0.00 C +ATOM 7779 CD2 PHE A 489 -14.444 9.060 17.549 1.00 0.00 C +ATOM 7780 CE1 PHE A 489 -14.766 7.038 15.690 1.00 0.00 C +ATOM 7781 CE2 PHE A 489 -14.961 7.813 17.964 1.00 0.00 C +ATOM 7782 CZ PHE A 489 -15.193 6.818 17.037 1.00 0.00 C +ATOM 7783 H PHE A 489 -13.276 12.926 14.400 1.00 0.00 H +ATOM 7784 HA PHE A 489 -14.996 10.639 14.052 1.00 0.00 H +ATOM 7785 HB2 PHE A 489 -12.694 10.480 15.097 1.00 0.00 H +ATOM 7786 HB3 PHE A 489 -13.448 11.200 16.582 1.00 0.00 H +ATOM 7787 HD1 PHE A 489 -13.945 8.291 14.282 1.00 0.00 H +ATOM 7788 HD2 PHE A 489 -14.302 9.788 18.333 1.00 0.00 H +ATOM 7789 HE1 PHE A 489 -14.974 6.285 14.944 1.00 0.00 H +ATOM 7790 HE2 PHE A 489 -15.286 7.599 18.972 1.00 0.00 H +ATOM 7791 HZ PHE A 489 -15.904 6.060 17.329 1.00 0.00 H +ATOM 7792 N TYR A 490 -16.206 12.513 16.438 1.00 0.00 N +ATOM 7793 CA TYR A 490 -17.417 12.751 17.209 1.00 0.00 C +ATOM 7794 C TYR A 490 -18.565 13.289 16.310 1.00 0.00 C +ATOM 7795 O TYR A 490 -19.702 12.962 16.568 1.00 0.00 O +ATOM 7796 CB TYR A 490 -17.182 13.820 18.307 1.00 0.00 C +ATOM 7797 CG TYR A 490 -15.933 13.599 19.161 1.00 0.00 C +ATOM 7798 CD1 TYR A 490 -14.778 14.428 19.002 1.00 0.00 C +ATOM 7799 CD2 TYR A 490 -15.916 12.447 20.044 1.00 0.00 C +ATOM 7800 CE1 TYR A 490 -13.621 14.058 19.780 1.00 0.00 C +ATOM 7801 CE2 TYR A 490 -14.727 12.059 20.668 1.00 0.00 C +ATOM 7802 CZ TYR A 490 -13.641 12.872 20.571 1.00 0.00 C +ATOM 7803 OH TYR A 490 -12.480 12.623 21.206 1.00 0.00 O +ATOM 7804 H TYR A 490 -15.451 13.169 16.599 1.00 0.00 H +ATOM 7805 HA TYR A 490 -17.775 11.811 17.628 1.00 0.00 H +ATOM 7806 HB2 TYR A 490 -17.342 14.854 17.999 1.00 0.00 H +ATOM 7807 HB3 TYR A 490 -18.037 13.571 18.936 1.00 0.00 H +ATOM 7808 HD1 TYR A 490 -14.791 15.367 18.469 1.00 0.00 H +ATOM 7809 HD2 TYR A 490 -16.858 11.938 20.184 1.00 0.00 H +ATOM 7810 HE1 TYR A 490 -12.729 14.656 19.671 1.00 0.00 H +ATOM 7811 HE2 TYR A 490 -14.711 11.201 21.322 1.00 0.00 H +ATOM 7812 HH TYR A 490 -12.449 11.750 21.604 1.00 0.00 H +ATOM 7813 N ARG A 491 -18.318 13.959 15.215 1.00 0.00 N +ATOM 7814 CA ARG A 491 -19.312 14.286 14.258 1.00 0.00 C +ATOM 7815 C ARG A 491 -19.823 13.091 13.564 1.00 0.00 C +ATOM 7816 O ARG A 491 -21.032 12.914 13.233 1.00 0.00 O +ATOM 7817 CB ARG A 491 -18.821 15.348 13.332 1.00 0.00 C +ATOM 7818 CG ARG A 491 -20.063 15.938 12.497 1.00 0.00 C +ATOM 7819 CD ARG A 491 -19.657 17.117 11.635 1.00 0.00 C +ATOM 7820 NE ARG A 491 -20.894 17.631 11.021 1.00 0.00 N +ATOM 7821 CZ ARG A 491 -21.127 17.752 9.727 1.00 0.00 C +ATOM 7822 NH1 ARG A 491 -20.178 17.766 8.880 1.00 0.00 N +ATOM 7823 NH2 ARG A 491 -22.316 18.013 9.265 1.00 0.00 N +ATOM 7824 H ARG A 491 -17.342 13.992 14.945 1.00 0.00 H +ATOM 7825 HA ARG A 491 -20.135 14.696 14.844 1.00 0.00 H +ATOM 7826 HB2 ARG A 491 -18.407 16.135 13.962 1.00 0.00 H +ATOM 7827 HB3 ARG A 491 -17.941 14.966 12.815 1.00 0.00 H +ATOM 7828 HG2 ARG A 491 -20.485 15.197 11.818 1.00 0.00 H +ATOM 7829 HG3 ARG A 491 -20.871 16.245 13.161 1.00 0.00 H +ATOM 7830 HD2 ARG A 491 -19.229 17.917 12.239 1.00 0.00 H +ATOM 7831 HD3 ARG A 491 -18.966 16.816 10.847 1.00 0.00 H +ATOM 7832 HE ARG A 491 -21.670 17.770 11.652 1.00 0.00 H +ATOM 7833 HH11 ARG A 491 -19.235 17.838 9.233 1.00 0.00 H +ATOM 7834 HH12 ARG A 491 -20.357 17.990 7.911 1.00 0.00 H +ATOM 7835 HH21 ARG A 491 -23.082 18.170 9.905 1.00 0.00 H +ATOM 7836 HH22 ARG A 491 -22.590 18.160 8.304 1.00 0.00 H +ATOM 7837 N LEU A 492 -18.960 12.127 13.398 1.00 0.00 N +ATOM 7838 CA LEU A 492 -19.244 10.906 12.655 1.00 0.00 C +ATOM 7839 C LEU A 492 -20.043 9.882 13.470 1.00 0.00 C +ATOM 7840 O LEU A 492 -20.935 9.257 13.021 1.00 0.00 O +ATOM 7841 CB LEU A 492 -17.966 10.225 12.098 1.00 0.00 C +ATOM 7842 CG LEU A 492 -17.222 11.149 11.030 1.00 0.00 C +ATOM 7843 CD1 LEU A 492 -15.695 10.742 10.762 1.00 0.00 C +ATOM 7844 CD2 LEU A 492 -17.940 11.179 9.644 1.00 0.00 C +ATOM 7845 H LEU A 492 -18.040 12.239 13.807 1.00 0.00 H +ATOM 7846 HA LEU A 492 -19.842 11.148 11.776 1.00 0.00 H +ATOM 7847 HB2 LEU A 492 -17.295 10.007 12.929 1.00 0.00 H +ATOM 7848 HB3 LEU A 492 -18.249 9.287 11.622 1.00 0.00 H +ATOM 7849 HG LEU A 492 -17.139 12.155 11.441 1.00 0.00 H +ATOM 7850 HD11 LEU A 492 -15.365 10.423 11.750 1.00 0.00 H +ATOM 7851 HD12 LEU A 492 -15.086 11.580 10.421 1.00 0.00 H +ATOM 7852 HD13 LEU A 492 -15.498 9.846 10.174 1.00 0.00 H +ATOM 7853 HD21 LEU A 492 -18.161 10.171 9.294 1.00 0.00 H +ATOM 7854 HD22 LEU A 492 -18.935 11.501 9.949 1.00 0.00 H +ATOM 7855 HD23 LEU A 492 -17.389 11.763 8.906 1.00 0.00 H +ATOM 7856 N VAL A 493 -19.737 9.752 14.798 1.00 0.00 N +ATOM 7857 CA VAL A 493 -20.502 8.980 15.705 1.00 0.00 C +ATOM 7858 C VAL A 493 -21.895 9.615 15.934 1.00 0.00 C +ATOM 7859 O VAL A 493 -22.903 8.943 15.971 1.00 0.00 O +ATOM 7860 CB VAL A 493 -19.758 8.768 17.005 1.00 0.00 C +ATOM 7861 CG1 VAL A 493 -20.657 8.229 18.086 1.00 0.00 C +ATOM 7862 CG2 VAL A 493 -18.667 7.768 16.879 1.00 0.00 C +ATOM 7863 H VAL A 493 -18.824 10.121 15.037 1.00 0.00 H +ATOM 7864 HA VAL A 493 -20.696 7.972 15.340 1.00 0.00 H +ATOM 7865 HB VAL A 493 -19.426 9.715 17.432 1.00 0.00 H +ATOM 7866 HG11 VAL A 493 -20.086 8.032 18.993 1.00 0.00 H +ATOM 7867 HG12 VAL A 493 -21.577 8.790 18.253 1.00 0.00 H +ATOM 7868 HG13 VAL A 493 -21.113 7.262 17.874 1.00 0.00 H +ATOM 7869 HG21 VAL A 493 -18.203 7.602 17.852 1.00 0.00 H +ATOM 7870 HG22 VAL A 493 -17.883 8.202 16.259 1.00 0.00 H +ATOM 7871 HG23 VAL A 493 -19.021 6.836 16.439 1.00 0.00 H +ATOM 7872 N ASP A 494 -22.018 10.950 15.940 1.00 0.00 N +ATOM 7873 CA ASP A 494 -23.337 11.582 15.893 1.00 0.00 C +ATOM 7874 C ASP A 494 -24.157 11.156 14.608 1.00 0.00 C +ATOM 7875 O ASP A 494 -25.321 10.776 14.686 1.00 0.00 O +ATOM 7876 CB ASP A 494 -23.155 13.080 16.133 1.00 0.00 C +ATOM 7877 CG ASP A 494 -24.397 13.812 16.653 1.00 0.00 C +ATOM 7878 OD1 ASP A 494 -25.416 13.140 16.972 1.00 0.00 O +ATOM 7879 OD2 ASP A 494 -24.368 15.039 16.684 1.00 0.00 O +ATOM 7880 H ASP A 494 -21.259 11.616 15.856 1.00 0.00 H +ATOM 7881 HA ASP A 494 -23.952 11.182 16.699 1.00 0.00 H +ATOM 7882 HB2 ASP A 494 -22.282 13.222 16.770 1.00 0.00 H +ATOM 7883 HB3 ASP A 494 -22.920 13.579 15.193 1.00 0.00 H +ATOM 7884 N ILE A 495 -23.547 11.196 13.389 1.00 0.00 N +ATOM 7885 CA ILE A 495 -24.201 10.856 12.113 1.00 0.00 C +ATOM 7886 C ILE A 495 -24.429 9.364 11.991 1.00 0.00 C +ATOM 7887 O ILE A 495 -25.485 9.029 11.383 1.00 0.00 O +ATOM 7888 CB ILE A 495 -23.270 11.389 10.974 1.00 0.00 C +ATOM 7889 CG1 ILE A 495 -23.325 12.993 10.970 1.00 0.00 C +ATOM 7890 CG2 ILE A 495 -23.711 10.690 9.593 1.00 0.00 C +ATOM 7891 CD1 ILE A 495 -22.447 13.578 9.844 1.00 0.00 C +ATOM 7892 H ILE A 495 -22.595 11.535 13.326 1.00 0.00 H +ATOM 7893 HA ILE A 495 -25.181 11.332 12.067 1.00 0.00 H +ATOM 7894 HB ILE A 495 -22.319 10.987 11.325 1.00 0.00 H +ATOM 7895 HG12 ILE A 495 -24.297 13.414 10.712 1.00 0.00 H +ATOM 7896 HG13 ILE A 495 -23.203 13.407 11.971 1.00 0.00 H +ATOM 7897 HG21 ILE A 495 -23.155 11.046 8.725 1.00 0.00 H +ATOM 7898 HG22 ILE A 495 -24.742 11.024 9.482 1.00 0.00 H +ATOM 7899 HG23 ILE A 495 -23.540 9.613 9.593 1.00 0.00 H +ATOM 7900 HD11 ILE A 495 -22.424 14.666 9.906 1.00 0.00 H +ATOM 7901 HD12 ILE A 495 -22.643 13.306 8.806 1.00 0.00 H +ATOM 7902 HD13 ILE A 495 -21.435 13.266 10.100 1.00 0.00 H +ATOM 7903 N LYS A 496 -23.578 8.467 12.491 1.00 0.00 N +ATOM 7904 CA LYS A 496 -23.697 6.994 12.522 1.00 0.00 C +ATOM 7905 C LYS A 496 -24.929 6.626 13.321 1.00 0.00 C +ATOM 7906 O LYS A 496 -25.619 5.670 12.997 1.00 0.00 O +ATOM 7907 CB LYS A 496 -22.346 6.260 12.969 1.00 0.00 C +ATOM 7908 CG LYS A 496 -22.509 4.787 13.256 1.00 0.00 C +ATOM 7909 CD LYS A 496 -22.981 3.954 12.037 1.00 0.00 C +ATOM 7910 CE LYS A 496 -22.991 2.471 12.420 1.00 0.00 C +ATOM 7911 NZ LYS A 496 -22.979 1.544 11.259 1.00 0.00 N +ATOM 7912 H LYS A 496 -22.755 8.828 12.959 1.00 0.00 H +ATOM 7913 HA LYS A 496 -23.779 6.626 11.499 1.00 0.00 H +ATOM 7914 HB2 LYS A 496 -21.637 6.477 12.170 1.00 0.00 H +ATOM 7915 HB3 LYS A 496 -21.853 6.616 13.874 1.00 0.00 H +ATOM 7916 HG2 LYS A 496 -21.537 4.366 13.514 1.00 0.00 H +ATOM 7917 HG3 LYS A 496 -23.192 4.679 14.099 1.00 0.00 H +ATOM 7918 HD2 LYS A 496 -23.993 4.272 11.785 1.00 0.00 H +ATOM 7919 HD3 LYS A 496 -22.311 4.100 11.191 1.00 0.00 H +ATOM 7920 HE2 LYS A 496 -22.096 2.261 13.006 1.00 0.00 H +ATOM 7921 HE3 LYS A 496 -23.816 2.260 13.101 1.00 0.00 H +ATOM 7922 HZ1 LYS A 496 -23.898 1.382 10.874 1.00 0.00 H +ATOM 7923 HZ2 LYS A 496 -22.654 0.617 11.494 1.00 0.00 H +ATOM 7924 HZ3 LYS A 496 -22.328 1.909 10.578 1.00 0.00 H +ATOM 7925 N THR A 497 -25.162 7.410 14.368 1.00 0.00 N +ATOM 7926 CA THR A 497 -26.326 7.271 15.245 1.00 0.00 C +ATOM 7927 C THR A 497 -27.695 7.974 14.727 1.00 0.00 C +ATOM 7928 O THR A 497 -28.633 8.112 15.546 1.00 0.00 O +ATOM 7929 CB THR A 497 -26.038 7.710 16.706 1.00 0.00 C +ATOM 7930 CG2 THR A 497 -26.926 6.873 17.678 1.00 0.00 C +ATOM 7931 OG1 THR A 497 -24.804 7.420 17.126 1.00 0.00 O +ATOM 7932 H THR A 497 -24.566 8.215 14.520 1.00 0.00 H +ATOM 7933 HA THR A 497 -26.572 6.212 15.332 1.00 0.00 H +ATOM 7934 HB THR A 497 -26.279 8.765 16.834 1.00 0.00 H +ATOM 7935 HG1 THR A 497 -24.165 8.107 16.923 1.00 0.00 H +ATOM 7936 HG21 THR A 497 -26.802 7.304 18.671 1.00 0.00 H +ATOM 7937 HG22 THR A 497 -26.696 5.807 17.681 1.00 0.00 H +ATOM 7938 HG23 THR A 497 -27.990 6.898 17.443 1.00 0.00 H +ATOM 7939 N ILE A 498 -27.774 8.269 13.441 1.00 0.00 N +ATOM 7940 CA ILE A 498 -28.967 8.717 12.697 1.00 0.00 C +ATOM 7941 C ILE A 498 -29.048 7.968 11.262 1.00 0.00 C +ATOM 7942 O ILE A 498 -30.108 7.545 10.896 1.00 0.00 O +ATOM 7943 CB ILE A 498 -29.288 10.230 12.750 1.00 0.00 C +ATOM 7944 CG1 ILE A 498 -30.725 10.413 12.211 1.00 0.00 C +ATOM 7945 CG2 ILE A 498 -28.175 10.982 11.997 1.00 0.00 C +ATOM 7946 CD1 ILE A 498 -31.860 9.852 13.061 1.00 0.00 C +ATOM 7947 H ILE A 498 -26.957 8.260 12.841 1.00 0.00 H +ATOM 7948 HA ILE A 498 -29.760 8.149 13.184 1.00 0.00 H +ATOM 7949 HB ILE A 498 -29.228 10.706 13.728 1.00 0.00 H +ATOM 7950 HG12 ILE A 498 -30.849 11.496 12.178 1.00 0.00 H +ATOM 7951 HG13 ILE A 498 -30.882 10.152 11.165 1.00 0.00 H +ATOM 7952 HG21 ILE A 498 -28.263 10.745 10.937 1.00 0.00 H +ATOM 7953 HG22 ILE A 498 -27.171 10.783 12.372 1.00 0.00 H +ATOM 7954 HG23 ILE A 498 -28.395 12.045 11.895 1.00 0.00 H +ATOM 7955 HD11 ILE A 498 -31.713 10.248 14.066 1.00 0.00 H +ATOM 7956 HD12 ILE A 498 -31.850 8.763 13.006 1.00 0.00 H +ATOM 7957 HD13 ILE A 498 -32.834 10.198 12.718 1.00 0.00 H +ATOM 7958 N VAL A 499 -27.995 7.604 10.584 1.00 0.00 N +ATOM 7959 CA VAL A 499 -28.068 6.754 9.386 1.00 0.00 C +ATOM 7960 C VAL A 499 -28.236 5.244 9.544 1.00 0.00 C +ATOM 7961 O VAL A 499 -28.733 4.550 8.676 1.00 0.00 O +ATOM 7962 CB VAL A 499 -26.835 7.044 8.502 1.00 0.00 C +ATOM 7963 CG1 VAL A 499 -25.505 6.423 8.932 1.00 0.00 C +ATOM 7964 CG2 VAL A 499 -27.065 6.480 7.016 1.00 0.00 C +ATOM 7965 H VAL A 499 -27.093 8.029 10.764 1.00 0.00 H +ATOM 7966 HA VAL A 499 -28.882 7.094 8.747 1.00 0.00 H +ATOM 7967 HB VAL A 499 -26.663 8.119 8.456 1.00 0.00 H +ATOM 7968 HG11 VAL A 499 -24.823 6.462 8.082 1.00 0.00 H +ATOM 7969 HG12 VAL A 499 -25.068 6.854 9.832 1.00 0.00 H +ATOM 7970 HG13 VAL A 499 -25.595 5.345 9.065 1.00 0.00 H +ATOM 7971 HG21 VAL A 499 -26.184 6.797 6.458 1.00 0.00 H +ATOM 7972 HG22 VAL A 499 -28.001 6.791 6.553 1.00 0.00 H +ATOM 7973 HG23 VAL A 499 -27.128 5.396 7.109 1.00 0.00 H +ATOM 7974 N ASP A 500 -27.640 4.753 10.612 1.00 0.00 N +ATOM 7975 CA ASP A 500 -27.612 3.341 11.051 1.00 0.00 C +ATOM 7976 C ASP A 500 -27.396 3.109 12.548 1.00 0.00 C +ATOM 7977 O ASP A 500 -26.511 2.406 12.970 1.00 0.00 O +ATOM 7978 CB ASP A 500 -26.589 2.561 10.152 1.00 0.00 C +ATOM 7979 CG ASP A 500 -26.512 1.039 10.348 1.00 0.00 C +ATOM 7980 OD1 ASP A 500 -27.565 0.414 10.710 1.00 0.00 O +ATOM 7981 OD2 ASP A 500 -25.418 0.477 10.245 1.00 0.00 O +ATOM 7982 H ASP A 500 -27.247 5.448 11.235 1.00 0.00 H +ATOM 7983 HA ASP A 500 -28.598 2.892 10.927 1.00 0.00 H +ATOM 7984 HB2 ASP A 500 -26.776 2.883 9.127 1.00 0.00 H +ATOM 7985 HB3 ASP A 500 -25.577 2.840 10.444 1.00 0.00 H +ATOM 7986 N PRO A 501 -28.388 3.573 13.409 1.00 0.00 N +ATOM 7987 CA PRO A 501 -28.303 3.253 14.845 1.00 0.00 C +ATOM 7988 C PRO A 501 -28.472 1.757 15.161 1.00 0.00 C +ATOM 7989 O PRO A 501 -28.192 1.367 16.298 1.00 0.00 O +ATOM 7990 CB PRO A 501 -29.400 4.067 15.502 1.00 0.00 C +ATOM 7991 CG PRO A 501 -30.360 4.483 14.389 1.00 0.00 C +ATOM 7992 CD PRO A 501 -29.491 4.536 13.132 1.00 0.00 C +ATOM 7993 HA PRO A 501 -27.365 3.648 15.237 1.00 0.00 H +ATOM 7994 HB2 PRO A 501 -29.958 3.562 16.291 1.00 0.00 H +ATOM 7995 HB3 PRO A 501 -29.042 4.963 16.009 1.00 0.00 H +ATOM 7996 HG2 PRO A 501 -31.037 3.639 14.256 1.00 0.00 H +ATOM 7997 HG3 PRO A 501 -31.094 5.253 14.623 1.00 0.00 H +ATOM 7998 HD2 PRO A 501 -30.096 4.259 12.260 1.00 0.00 H +ATOM 7999 HD3 PRO A 501 -29.124 5.554 12.952 1.00 0.00 H +ATOM 8000 N THR A 502 -28.974 1.021 14.177 1.00 0.00 N +ATOM 8001 CA THR A 502 -29.134 -0.446 14.166 1.00 0.00 C +ATOM 8002 C THR A 502 -27.792 -1.162 14.140 1.00 0.00 C +ATOM 8003 O THR A 502 -27.683 -2.341 14.437 1.00 0.00 O +ATOM 8004 CB THR A 502 -29.802 -0.987 12.882 1.00 0.00 C +ATOM 8005 CG2 THR A 502 -31.237 -1.426 13.252 1.00 0.00 C +ATOM 8006 OG1 THR A 502 -29.887 -0.123 11.864 1.00 0.00 O +ATOM 8007 H THR A 502 -29.147 1.529 13.318 1.00 0.00 H +ATOM 8008 HA THR A 502 -29.672 -0.800 15.046 1.00 0.00 H +ATOM 8009 HB THR A 502 -29.229 -1.862 12.574 1.00 0.00 H +ATOM 8010 HG1 THR A 502 -29.073 -0.002 11.370 1.00 0.00 H +ATOM 8011 HG21 THR A 502 -31.024 -2.188 14.001 1.00 0.00 H +ATOM 8012 HG22 THR A 502 -31.904 -1.804 12.478 1.00 0.00 H +ATOM 8013 HG23 THR A 502 -31.786 -0.629 13.755 1.00 0.00 H +ATOM 8014 N ASN A 503 -26.747 -0.517 13.726 1.00 0.00 N +ATOM 8015 CA ASN A 503 -25.371 -0.932 13.470 1.00 0.00 C +ATOM 8016 C ASN A 503 -25.258 -2.182 12.621 1.00 0.00 C +ATOM 8017 O ASN A 503 -24.449 -3.071 12.847 1.00 0.00 O +ATOM 8018 CB ASN A 503 -24.649 -0.917 14.786 1.00 0.00 C +ATOM 8019 CG ASN A 503 -23.178 -0.921 14.670 1.00 0.00 C +ATOM 8020 ND2 ASN A 503 -22.449 -1.496 15.612 1.00 0.00 N +ATOM 8021 OD1 ASN A 503 -22.585 -0.308 13.790 1.00 0.00 O +ATOM 8022 H ASN A 503 -26.855 0.487 13.644 1.00 0.00 H +ATOM 8023 HA ASN A 503 -24.891 -0.092 12.968 1.00 0.00 H +ATOM 8024 HB2 ASN A 503 -24.933 0.017 15.271 1.00 0.00 H +ATOM 8025 HB3 ASN A 503 -24.939 -1.730 15.452 1.00 0.00 H +ATOM 8026 HD21 ASN A 503 -22.943 -1.982 16.351 1.00 0.00 H +ATOM 8027 HD22 ASN A 503 -21.498 -1.775 15.401 1.00 0.00 H +ATOM 8028 N PHE A 504 -26.138 -2.283 11.680 1.00 0.00 N +ATOM 8029 CA PHE A 504 -26.055 -3.313 10.587 1.00 0.00 C +ATOM 8030 C PHE A 504 -24.748 -3.206 9.785 1.00 0.00 C +ATOM 8031 O PHE A 504 -24.107 -4.187 9.429 1.00 0.00 O +ATOM 8032 CB PHE A 504 -27.341 -3.015 9.779 1.00 0.00 C +ATOM 8033 CG PHE A 504 -27.642 -4.020 8.642 1.00 0.00 C +ATOM 8034 CD1 PHE A 504 -28.215 -5.260 8.923 1.00 0.00 C +ATOM 8035 CD2 PHE A 504 -27.325 -3.738 7.297 1.00 0.00 C +ATOM 8036 CE1 PHE A 504 -28.463 -6.177 7.875 1.00 0.00 C +ATOM 8037 CE2 PHE A 504 -27.721 -4.583 6.314 1.00 0.00 C +ATOM 8038 CZ PHE A 504 -28.356 -5.777 6.493 1.00 0.00 C +ATOM 8039 H PHE A 504 -26.732 -1.494 11.455 1.00 0.00 H +ATOM 8040 HA PHE A 504 -26.184 -4.327 10.967 1.00 0.00 H +ATOM 8041 HB2 PHE A 504 -28.160 -2.975 10.496 1.00 0.00 H +ATOM 8042 HB3 PHE A 504 -27.350 -2.049 9.273 1.00 0.00 H +ATOM 8043 HD1 PHE A 504 -28.225 -5.721 9.900 1.00 0.00 H +ATOM 8044 HD2 PHE A 504 -26.958 -2.743 7.093 1.00 0.00 H +ATOM 8045 HE1 PHE A 504 -28.729 -7.196 8.117 1.00 0.00 H +ATOM 8046 HE2 PHE A 504 -27.475 -4.253 5.316 1.00 0.00 H +ATOM 8047 HZ PHE A 504 -28.660 -6.470 5.722 1.00 0.00 H +ATOM 8048 N PHE A 505 -24.346 -1.967 9.451 1.00 0.00 N +ATOM 8049 CA PHE A 505 -23.106 -1.829 8.730 1.00 0.00 C +ATOM 8050 C PHE A 505 -21.867 -1.735 9.621 1.00 0.00 C +ATOM 8051 O PHE A 505 -21.610 -0.707 10.321 1.00 0.00 O +ATOM 8052 CB PHE A 505 -23.319 -0.666 7.749 1.00 0.00 C +ATOM 8053 CG PHE A 505 -24.446 -0.911 6.714 1.00 0.00 C +ATOM 8054 CD1 PHE A 505 -25.730 -0.424 6.981 1.00 0.00 C +ATOM 8055 CD2 PHE A 505 -24.185 -1.565 5.569 1.00 0.00 C +ATOM 8056 CE1 PHE A 505 -26.744 -0.633 5.991 1.00 0.00 C +ATOM 8057 CE2 PHE A 505 -25.143 -1.783 4.564 1.00 0.00 C +ATOM 8058 CZ PHE A 505 -26.482 -1.320 4.782 1.00 0.00 C +ATOM 8059 H PHE A 505 -24.982 -1.202 9.639 1.00 0.00 H +ATOM 8060 HA PHE A 505 -23.012 -2.671 8.043 1.00 0.00 H +ATOM 8061 HB2 PHE A 505 -23.584 0.241 8.293 1.00 0.00 H +ATOM 8062 HB3 PHE A 505 -22.428 -0.380 7.189 1.00 0.00 H +ATOM 8063 HD1 PHE A 505 -25.904 -0.019 7.967 1.00 0.00 H +ATOM 8064 HD2 PHE A 505 -23.151 -1.823 5.396 1.00 0.00 H +ATOM 8065 HE1 PHE A 505 -27.767 -0.294 6.057 1.00 0.00 H +ATOM 8066 HE2 PHE A 505 -24.909 -2.373 3.691 1.00 0.00 H +ATOM 8067 HZ PHE A 505 -27.243 -1.550 4.051 1.00 0.00 H +ATOM 8068 N LYS A 506 -21.110 -2.838 9.802 1.00 0.00 N +ATOM 8069 CA LYS A 506 -19.928 -2.876 10.827 1.00 0.00 C +ATOM 8070 C LYS A 506 -18.699 -3.808 10.475 1.00 0.00 C +ATOM 8071 O LYS A 506 -18.886 -4.835 9.818 1.00 0.00 O +ATOM 8072 CB LYS A 506 -20.368 -3.118 12.277 1.00 0.00 C +ATOM 8073 CG LYS A 506 -21.040 -4.438 12.513 1.00 0.00 C +ATOM 8074 CD LYS A 506 -21.483 -4.631 13.927 1.00 0.00 C +ATOM 8075 CE LYS A 506 -22.199 -6.026 14.177 1.00 0.00 C +ATOM 8076 NZ LYS A 506 -23.589 -6.038 13.654 1.00 0.00 N +ATOM 8077 H LYS A 506 -21.483 -3.697 9.414 1.00 0.00 H +ATOM 8078 HA LYS A 506 -19.401 -1.924 10.763 1.00 0.00 H +ATOM 8079 HB2 LYS A 506 -19.577 -2.977 13.015 1.00 0.00 H +ATOM 8080 HB3 LYS A 506 -21.197 -2.413 12.336 1.00 0.00 H +ATOM 8081 HG2 LYS A 506 -21.926 -4.508 11.881 1.00 0.00 H +ATOM 8082 HG3 LYS A 506 -20.377 -5.257 12.233 1.00 0.00 H +ATOM 8083 HD2 LYS A 506 -20.603 -4.515 14.560 1.00 0.00 H +ATOM 8084 HD3 LYS A 506 -22.241 -3.880 14.149 1.00 0.00 H +ATOM 8085 HE2 LYS A 506 -21.539 -6.763 13.721 1.00 0.00 H +ATOM 8086 HE3 LYS A 506 -22.235 -6.265 15.240 1.00 0.00 H +ATOM 8087 HZ1 LYS A 506 -24.140 -5.275 14.021 1.00 0.00 H +ATOM 8088 HZ2 LYS A 506 -24.067 -6.926 13.699 1.00 0.00 H +ATOM 8089 HZ3 LYS A 506 -23.396 -5.979 12.664 1.00 0.00 H +ATOM 8090 N TYR A 507 -17.467 -3.313 10.733 1.00 0.00 N +ATOM 8091 CA TYR A 507 -16.234 -4.037 10.498 1.00 0.00 C +ATOM 8092 C TYR A 507 -15.121 -3.472 11.377 1.00 0.00 C +ATOM 8093 O TYR A 507 -15.476 -2.668 12.219 1.00 0.00 O +ATOM 8094 CB TYR A 507 -15.829 -3.995 9.007 1.00 0.00 C +ATOM 8095 CG TYR A 507 -15.836 -2.609 8.375 1.00 0.00 C +ATOM 8096 CD1 TYR A 507 -16.926 -2.227 7.704 1.00 0.00 C +ATOM 8097 CD2 TYR A 507 -14.753 -1.764 8.508 1.00 0.00 C +ATOM 8098 CE1 TYR A 507 -16.936 -1.109 6.947 1.00 0.00 C +ATOM 8099 CE2 TYR A 507 -14.791 -0.539 7.860 1.00 0.00 C +ATOM 8100 CZ TYR A 507 -15.863 -0.221 7.047 1.00 0.00 C +ATOM 8101 OH TYR A 507 -15.963 0.973 6.394 1.00 0.00 O +ATOM 8102 H TYR A 507 -17.312 -2.379 11.093 1.00 0.00 H +ATOM 8103 HA TYR A 507 -16.367 -5.077 10.796 1.00 0.00 H +ATOM 8104 HB2 TYR A 507 -14.841 -4.419 8.830 1.00 0.00 H +ATOM 8105 HB3 TYR A 507 -16.484 -4.681 8.469 1.00 0.00 H +ATOM 8106 HD1 TYR A 507 -17.704 -2.961 7.556 1.00 0.00 H +ATOM 8107 HD2 TYR A 507 -13.876 -2.124 9.025 1.00 0.00 H +ATOM 8108 HE1 TYR A 507 -17.832 -0.859 6.398 1.00 0.00 H +ATOM 8109 HE2 TYR A 507 -13.870 0.020 7.943 1.00 0.00 H +ATOM 8110 HH TYR A 507 -15.293 1.572 6.734 1.00 0.00 H +ATOM 8111 N GLU A 508 -13.868 -3.968 11.154 1.00 0.00 N +ATOM 8112 CA GLU A 508 -12.787 -3.726 12.163 1.00 0.00 C +ATOM 8113 C GLU A 508 -12.385 -2.244 12.411 1.00 0.00 C +ATOM 8114 O GLU A 508 -11.932 -1.776 13.463 1.00 0.00 O +ATOM 8115 CB GLU A 508 -11.438 -4.504 11.779 1.00 0.00 C +ATOM 8116 CG GLU A 508 -11.469 -6.032 12.025 1.00 0.00 C +ATOM 8117 CD GLU A 508 -12.287 -6.791 11.017 1.00 0.00 C +ATOM 8118 OE1 GLU A 508 -12.982 -7.732 11.348 1.00 0.00 O +ATOM 8119 OE2 GLU A 508 -12.344 -6.359 9.852 1.00 0.00 O +ATOM 8120 H GLU A 508 -13.741 -4.685 10.450 1.00 0.00 H +ATOM 8121 HA GLU A 508 -13.128 -4.086 13.134 1.00 0.00 H +ATOM 8122 HB2 GLU A 508 -11.151 -4.240 10.762 1.00 0.00 H +ATOM 8123 HB3 GLU A 508 -10.642 -3.992 12.321 1.00 0.00 H +ATOM 8124 HG2 GLU A 508 -10.421 -6.325 11.959 1.00 0.00 H +ATOM 8125 HG3 GLU A 508 -11.835 -6.263 13.026 1.00 0.00 H +ATOM 8126 N GLN A 509 -12.706 -1.460 11.402 1.00 0.00 N +ATOM 8127 CA GLN A 509 -12.511 -0.042 11.405 1.00 0.00 C +ATOM 8128 C GLN A 509 -13.767 0.763 10.908 1.00 0.00 C +ATOM 8129 O GLN A 509 -13.722 1.938 10.518 1.00 0.00 O +ATOM 8130 CB GLN A 509 -11.215 0.320 10.692 1.00 0.00 C +ATOM 8131 CG GLN A 509 -9.994 0.078 11.625 1.00 0.00 C +ATOM 8132 CD GLN A 509 -8.646 0.643 11.037 1.00 0.00 C +ATOM 8133 NE2 GLN A 509 -7.625 0.687 11.903 1.00 0.00 N +ATOM 8134 OE1 GLN A 509 -8.596 1.121 9.935 1.00 0.00 O +ATOM 8135 H GLN A 509 -13.239 -1.910 10.667 1.00 0.00 H +ATOM 8136 HA GLN A 509 -12.492 0.309 12.437 1.00 0.00 H +ATOM 8137 HB2 GLN A 509 -11.077 0.054 9.644 1.00 0.00 H +ATOM 8138 HB3 GLN A 509 -11.135 1.389 10.491 1.00 0.00 H +ATOM 8139 HG2 GLN A 509 -10.278 0.572 12.554 1.00 0.00 H +ATOM 8140 HG3 GLN A 509 -9.962 -0.985 11.864 1.00 0.00 H +ATOM 8141 HE21 GLN A 509 -6.782 1.191 11.657 1.00 0.00 H +ATOM 8142 HE22 GLN A 509 -7.778 0.315 12.833 1.00 0.00 H +ATOM 8143 N SER A 510 -14.976 0.256 10.972 1.00 0.00 N +ATOM 8144 CA SER A 510 -16.212 1.052 10.691 1.00 0.00 C +ATOM 8145 C SER A 510 -16.426 2.068 11.872 1.00 0.00 C +ATOM 8146 O SER A 510 -15.793 1.991 12.898 1.00 0.00 O +ATOM 8147 CB SER A 510 -17.408 0.199 10.432 1.00 0.00 C +ATOM 8148 OG SER A 510 -17.566 -0.617 11.529 1.00 0.00 O +ATOM 8149 H SER A 510 -15.026 -0.687 11.338 1.00 0.00 H +ATOM 8150 HA SER A 510 -16.120 1.585 9.744 1.00 0.00 H +ATOM 8151 HB2 SER A 510 -18.315 0.804 10.404 1.00 0.00 H +ATOM 8152 HB3 SER A 510 -17.288 -0.365 9.507 1.00 0.00 H +ATOM 8153 HG SER A 510 -18.348 -0.262 11.959 1.00 0.00 H +ATOM 8154 N ILE A 511 -17.251 3.123 11.767 1.00 0.00 N +ATOM 8155 CA ILE A 511 -17.738 3.971 12.830 1.00 0.00 C +ATOM 8156 C ILE A 511 -18.864 3.309 13.658 1.00 0.00 C +ATOM 8157 O ILE A 511 -19.861 3.010 13.025 1.00 0.00 O +ATOM 8158 CB ILE A 511 -18.148 5.379 12.285 1.00 0.00 C +ATOM 8159 CG1 ILE A 511 -17.027 6.027 11.513 1.00 0.00 C +ATOM 8160 CG2 ILE A 511 -18.518 6.294 13.486 1.00 0.00 C +ATOM 8161 CD1 ILE A 511 -16.993 5.709 10.029 1.00 0.00 C +ATOM 8162 H ILE A 511 -17.800 3.196 10.919 1.00 0.00 H +ATOM 8163 HA ILE A 511 -16.944 4.100 13.565 1.00 0.00 H +ATOM 8164 HB ILE A 511 -19.141 5.327 11.840 1.00 0.00 H +ATOM 8165 HG12 ILE A 511 -17.299 7.080 11.445 1.00 0.00 H +ATOM 8166 HG13 ILE A 511 -16.041 5.916 11.963 1.00 0.00 H +ATOM 8167 HG21 ILE A 511 -17.695 6.395 14.194 1.00 0.00 H +ATOM 8168 HG22 ILE A 511 -19.403 5.873 13.962 1.00 0.00 H +ATOM 8169 HG23 ILE A 511 -18.750 7.286 13.098 1.00 0.00 H +ATOM 8170 HD11 ILE A 511 -16.652 6.623 9.542 1.00 0.00 H +ATOM 8171 HD12 ILE A 511 -17.957 5.363 9.656 1.00 0.00 H +ATOM 8172 HD13 ILE A 511 -16.235 5.077 9.566 1.00 0.00 H +ATOM 8173 N PRO A 512 -18.787 3.173 14.944 1.00 0.00 N +ATOM 8174 CA PRO A 512 -19.849 2.731 15.846 1.00 0.00 C +ATOM 8175 C PRO A 512 -20.942 3.829 15.977 1.00 0.00 C +ATOM 8176 O PRO A 512 -20.651 4.997 15.840 1.00 0.00 O +ATOM 8177 CB PRO A 512 -19.250 2.429 17.187 1.00 0.00 C +ATOM 8178 CG PRO A 512 -17.771 2.373 16.882 1.00 0.00 C +ATOM 8179 CD PRO A 512 -17.630 3.376 15.808 1.00 0.00 C +ATOM 8180 HA PRO A 512 -20.359 1.848 15.461 1.00 0.00 H +ATOM 8181 HB2 PRO A 512 -19.298 3.247 17.906 1.00 0.00 H +ATOM 8182 HB3 PRO A 512 -19.699 1.533 17.616 1.00 0.00 H +ATOM 8183 HG2 PRO A 512 -17.183 2.627 17.764 1.00 0.00 H +ATOM 8184 HG3 PRO A 512 -17.461 1.364 16.608 1.00 0.00 H +ATOM 8185 HD2 PRO A 512 -17.496 4.380 16.230 1.00 0.00 H +ATOM 8186 HD3 PRO A 512 -16.720 3.093 15.264 1.00 0.00 H +ATOM 8187 N PRO A 513 -22.240 3.491 16.284 1.00 0.00 N +ATOM 8188 CA PRO A 513 -23.095 4.445 16.968 1.00 0.00 C +ATOM 8189 C PRO A 513 -22.848 4.561 18.474 1.00 0.00 C +ATOM 8190 O PRO A 513 -22.094 3.750 18.988 1.00 0.00 O +ATOM 8191 CB PRO A 513 -24.509 3.937 16.676 1.00 0.00 C +ATOM 8192 CG PRO A 513 -24.292 2.406 16.701 1.00 0.00 C +ATOM 8193 CD PRO A 513 -22.860 2.202 16.221 1.00 0.00 C +ATOM 8194 HA PRO A 513 -23.067 5.391 16.428 1.00 0.00 H +ATOM 8195 HB2 PRO A 513 -25.226 4.487 17.286 1.00 0.00 H +ATOM 8196 HB3 PRO A 513 -24.725 4.276 15.663 1.00 0.00 H +ATOM 8197 HG2 PRO A 513 -24.473 1.902 17.651 1.00 0.00 H +ATOM 8198 HG3 PRO A 513 -25.063 2.058 16.013 1.00 0.00 H +ATOM 8199 HD2 PRO A 513 -22.396 1.472 16.896 1.00 0.00 H +ATOM 8200 HD3 PRO A 513 -22.864 2.020 15.139 1.00 0.00 H +ATOM 8201 N LEU A 514 -23.449 5.540 19.124 1.00 0.00 N +ATOM 8202 CA LEU A 514 -23.442 5.781 20.596 1.00 0.00 C +ATOM 8203 C LEU A 514 -23.890 4.567 21.434 1.00 0.00 C +ATOM 8204 O LEU A 514 -24.780 3.812 20.985 1.00 0.00 O +ATOM 8205 CB LEU A 514 -24.170 7.026 21.017 1.00 0.00 C +ATOM 8206 CG LEU A 514 -23.521 8.275 20.537 1.00 0.00 C +ATOM 8207 CD1 LEU A 514 -24.335 9.511 20.996 1.00 0.00 C +ATOM 8208 CD2 LEU A 514 -22.160 8.416 21.173 1.00 0.00 C +ATOM 8209 H LEU A 514 -24.026 6.099 18.506 1.00 0.00 H +ATOM 8210 HA LEU A 514 -22.392 5.894 20.868 1.00 0.00 H +ATOM 8211 HB2 LEU A 514 -25.189 7.010 20.628 1.00 0.00 H +ATOM 8212 HB3 LEU A 514 -24.349 7.135 22.086 1.00 0.00 H +ATOM 8213 HG LEU A 514 -23.421 8.190 19.455 1.00 0.00 H +ATOM 8214 HD11 LEU A 514 -25.338 9.179 21.268 1.00 0.00 H +ATOM 8215 HD12 LEU A 514 -24.327 10.345 20.295 1.00 0.00 H +ATOM 8216 HD13 LEU A 514 -23.837 9.934 21.868 1.00 0.00 H +ATOM 8217 HD21 LEU A 514 -22.296 8.374 22.254 1.00 0.00 H +ATOM 8218 HD22 LEU A 514 -21.502 7.629 20.805 1.00 0.00 H +ATOM 8219 HD23 LEU A 514 -21.699 9.372 20.924 1.00 0.00 H +ATOM 8220 N PRO A 515 -23.338 4.263 22.697 1.00 0.00 N +ATOM 8221 CA PRO A 515 -23.867 3.231 23.587 1.00 0.00 C +ATOM 8222 C PRO A 515 -25.358 3.384 23.865 1.00 0.00 C +ATOM 8223 O PRO A 515 -25.822 4.515 23.817 1.00 0.00 O +ATOM 8224 CB PRO A 515 -23.001 3.203 24.937 1.00 0.00 C +ATOM 8225 CG PRO A 515 -21.987 4.340 24.743 1.00 0.00 C +ATOM 8226 CD PRO A 515 -22.492 5.143 23.527 1.00 0.00 C +ATOM 8227 HA PRO A 515 -23.880 2.252 23.107 1.00 0.00 H +ATOM 8228 HB2 PRO A 515 -23.591 3.441 25.822 1.00 0.00 H +ATOM 8229 HB3 PRO A 515 -22.591 2.202 25.071 1.00 0.00 H +ATOM 8230 HG2 PRO A 515 -21.869 4.939 25.646 1.00 0.00 H +ATOM 8231 HG3 PRO A 515 -21.012 3.958 24.442 1.00 0.00 H +ATOM 8232 HD2 PRO A 515 -23.151 5.900 23.969 1.00 0.00 H +ATOM 8233 HD3 PRO A 515 -21.736 5.742 23.006 1.00 0.00 H +ATOM 8234 N PRO A 516 -26.100 2.340 24.410 1.00 0.00 N +ATOM 8235 CA PRO A 516 -27.456 2.491 25.000 1.00 0.00 C +ATOM 8236 C PRO A 516 -27.509 3.712 25.905 1.00 0.00 C +ATOM 8237 O PRO A 516 -26.653 3.859 26.729 1.00 0.00 O +ATOM 8238 CB PRO A 516 -27.605 1.266 25.882 1.00 0.00 C +ATOM 8239 CG PRO A 516 -26.813 0.119 25.283 1.00 0.00 C +ATOM 8240 CD PRO A 516 -25.698 0.940 24.506 1.00 0.00 C +ATOM 8241 HA PRO A 516 -28.295 2.403 24.310 1.00 0.00 H +ATOM 8242 HB2 PRO A 516 -27.100 1.417 26.836 1.00 0.00 H +ATOM 8243 HB3 PRO A 516 -28.604 0.970 26.202 1.00 0.00 H +ATOM 8244 HG2 PRO A 516 -26.351 -0.523 26.032 1.00 0.00 H +ATOM 8245 HG3 PRO A 516 -27.410 -0.441 24.563 1.00 0.00 H +ATOM 8246 HD2 PRO A 516 -24.770 0.883 25.087 1.00 0.00 H +ATOM 8247 HD3 PRO A 516 -25.392 0.496 23.550 1.00 0.00 H +ATOM 8248 N LEU A 517 -28.525 4.571 25.756 1.00 0.00 N +ATOM 8249 CA LEU A 517 -28.940 5.650 26.577 1.00 0.00 C +ATOM 8250 C LEU A 517 -29.073 5.141 28.029 1.00 0.00 C +ATOM 8251 O LEU A 517 -30.061 4.427 28.350 1.00 0.00 O +ATOM 8252 CB LEU A 517 -30.293 6.143 25.945 1.00 0.00 C +ATOM 8253 CG LEU A 517 -30.832 7.472 26.564 1.00 0.00 C +ATOM 8254 CD1 LEU A 517 -29.809 8.514 26.179 1.00 0.00 C +ATOM 8255 CD2 LEU A 517 -32.203 7.993 26.178 1.00 0.00 C +ATOM 8256 OXT LEU A 517 -28.280 5.599 28.894 1.00 0.00 O +ATOM 8257 H LEU A 517 -29.085 4.286 24.962 1.00 0.00 H +ATOM 8258 HA LEU A 517 -28.095 6.335 26.644 1.00 0.00 H +ATOM 8259 HB2 LEU A 517 -30.261 6.181 24.856 1.00 0.00 H +ATOM 8260 HB3 LEU A 517 -31.078 5.402 26.090 1.00 0.00 H +ATOM 8261 HG LEU A 517 -30.784 7.419 27.652 1.00 0.00 H +ATOM 8262 HD11 LEU A 517 -28.834 8.279 26.605 1.00 0.00 H +ATOM 8263 HD12 LEU A 517 -30.166 9.438 26.633 1.00 0.00 H +ATOM 8264 HD13 LEU A 517 -29.790 8.641 25.096 1.00 0.00 H +ATOM 8265 HD21 LEU A 517 -32.441 8.980 26.574 1.00 0.00 H +ATOM 8266 HD22 LEU A 517 -32.358 8.108 25.105 1.00 0.00 H +ATOM 8267 HD23 LEU A 517 -32.994 7.321 26.512 1.00 0.00 H +TER +END diff --git a/examples/parmfit/MetalAA.parmfit b/examples/parmfit/MetalAA.parmfit new file mode 100644 index 00000000..aaeafa6f --- /dev/null +++ b/examples/parmfit/MetalAA.parmfit @@ -0,0 +1,42 @@ +method=abinitio +target=A462 +cmo=-1 6 3 + +# QM reference +iqm=false +qm_engine=g16 +opt_level=PBE1PBE/def2SVP +sp_level=PBE1PBE/def2SVP +opt_route=Guess=Read +sp_route= +qm_mode=1 +qm_compare=false +qm_nproc=8 +qm_mem=24 + +# RESP charges +resp_backend=gaussian +chg_level=PBE1PBE/def2SVP +chg_route=Guess=Read +chgmod=1 +fixchg_resids= + +# Force field, water, ion, and bonded fitting +prom=ff14SB +watm=tip3p +ionm=12_6 +bonded=mseminario +vib_scale=1.0 + +# MLIP geometry optimization controls +opt_max_iter=256 +opt_max_step=0.2 + +# Custom cofactor mol2, config-relative path +cfmol2=HEM_ff.mol2 + +# MetalAA site selection +add_resid= +set_bonded= +cluster_cutoff=3.0 +donor_cutoff=2.7 diff --git a/examples/parmfit/NCAA.parmfit b/examples/parmfit/NCAA.parmfit new file mode 100644 index 00000000..1e51359b --- /dev/null +++ b/examples/parmfit/NCAA.parmfit @@ -0,0 +1,47 @@ +method=abinitio +target=A123 +cmo=0 1 + +# QM reference +iqm=false +qm_engine=g16 +opt_level=B3LYP/def2-SVP +sp_level=B3LYP/def2-SVP +opt_route= +sp_route= +qm_mode=1 +qm_compare=false +qm_nproc=8 +qm_mem=24 + +chg_fit=resp +resp_backend=gaussian +chg_level=HF/6-31G(d) +chg_route= + +# Residue, force field, water, ion, and bonded fitting +rn=MOL +prom=ff14SB +watm=tip3p +ionm=hfe +bonded=mseminario +vib_scale=1.0 + +# NCAA capped/charge conformer optimization controls +opt_max_iter=256 +opt_max_step=0.2 + +# TorsionFit +torsionfit=true +torsion_bonds= +torsion_steps=36 +backend=cgbs +constraint_mode=projected +stage1_weights=true +torsion_refine_rounds=2 +torsion_refine_max_iter=10 +torsion_refine_tol=1.0e-6 +torsion_ensemble=false +torsion_ensemble_ratio=0.3 +torsion_ensemble_weight=0.5 +report_debug=false diff --git a/examples/parmfit/P450.inp b/examples/parmfit/P450.inp new file mode 100644 index 00000000..0194d8e6 --- /dev/null +++ b/examples/parmfit/P450.inp @@ -0,0 +1,5 @@ +#model=uma(size=uma-s-1p1) +#parmfit(method=abinitio,cfmol2=HEM_ff.mol2,target=A462,cmo=-1 6 3,prom=ff14sb,watm=tip3p,bonded=seminario) +#device=gpu0 + +PDB 4ZF6_H_renum.pdb diff --git a/examples/parmfit/P450.out b/examples/parmfit/P450.out new file mode 100644 index 00000000..14855103 --- /dev/null +++ b/examples/parmfit/P450.out @@ -0,0 +1,137 @@ + +********************************************************************** +* * +* M A P L E * +* * +* MAchine-learning Potential for Landscape Exploration * +* * +* * +* © 2025 University of Pittsburgh. All rights reserved. * +* Licensed under CC BY 4.0 for academic use. * +* * +* Principal Developer: Xujian Wang * +* * +********************************************************************** + + +Parsing # commands... +Global parameter: model = uma with options {'size': 'uma-s-1p1'} +Task set to 'parmfit' +Global parameter: device = gpu0 +Parsed configuration: +---------------------------------------- +Task: parmfit +model : uma(size=uma-s-1p1) +method : abinitio +cfmol2 : HEM_ff.mol2 +target : A462 +cmo : -1 6 3 +prom : ff14sb +watm : tip3p +bonded : seminario +device : gpu0 + + Coordinates +********************************************************************** + +Group 1 (PDB File) +Resolved PDB: /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/4ZF6_H_renum.pdb +PDB coordinates are parsed by parmfit abinitio at runtime. +-------------------- + +====================================================================== + Parmfit Abinitio +====================================================================== +Target: A462:FE (ion) + PDB residue templates: matched=460, backbone_only=0, unmatched=1 + Target metal selector: A462 + add_resid: [] + cluster_cutoff: 3.00 A + donor_cutoff: 2.70 A + water model: tip3p + protein model: ff14SB + ion parameter set: 12_6 + metal site charge/mult: -1 6 + metal oxidation: 3 + large model charge/mult: -2 6 + chgmod: 1 + fixchg_resids: [] + QM method: PBE1PBE/def2SVP + [MetalAA] large-model input written. + [MetalAA] MLIP large-model optimization ... + [MetalAA] large-model RESP ... + [MetalAA] site files written. + [MetalAA] MLIP Hessian + Seminario + final frcmod ... + [MetalAA] final parameter files written. + [MetalAA] running tleap validation ... + [MetalAA] route completed; final summary follows. + +====================================================================== + PARMFIT ABINITIO RESULT +====================================================================== +Status: completed +Route: MetalAA +Target: A462:FE +Protein model: ff14SB +Charge/mult/oxidation: -1 6 3 +Large model charge/mult: -2 6 +Core residues: _400:CYM, A461:HEM, A462:FE + +Main products: + final frcmod: P450_work/P450_metal.frcmod + tleap input: P450_work/P450_metal_tleap.in + tleap PDB: P450_work/P450_metal_tleap.pdb + mol2 files: P450_work/CM1.mol2, P450_work/HM1.mol2, P450_work/FE1.mol2 + +Renamed atom types: + residue atom old new charge + _400:CYM SG SH Y1 -0.325996 + A461:HEM NA nd Y2 -0.126273 + A461:HEM NB nc Y3 -0.180159 + A461:HEM ND nd Y4 -0.140285 + A461:HEM NC nc Y5 -0.101255 + A462:FE FE FE M1 0.422951 + +Stage timing: + large RESP/Gaussian ESP 28m 11s + Hessian + Seminario 54s + large optimization 26s + tleap validation 4s + site export 0s + site selection/model build 0s + +Next step: + cd P450_work + tleap -s -f P450_metal_tleap.in |tee P450_metal_tleap.out + +Tleap status: + Errors: 0 + Warnings: 7 + Notes: 1 + +Warnings: + Environment contains potentially charged standard residues outside the site core: _1:THR, _3:LYS, _4:GLU, _9:LYS, _13:GLU, _15:LYS, _23:ASP, _24:LYS +====================================================================== + + + +Program started: 2026-08-04 11:28:00 + +====================================================================== + TIMING SUMMARY +====================================================================== +Input Reading....................................... 0.017 s ( 0.0 %) + Settings Parsing.................................... 0.016 s ( 91.1 %) + Coordinate Section Parsing.......................... 0.001 s ( 3.3 %) + Post-Processing Expansion........................... 0.000 s ( 0.0 %) +MLP Initialization.................................. 9.245 s ( 0.5 %) +Job Dispatching..................................... 1777.223 s ( 99.5 %) + Parmfit optimization................................ 1777.222 s ( 100.0 %) + Parmfit abinitio.................................... 1777.159 s ( 100.0 %) +====================================================================== +Total wall time: 1786.486 s +Total CPU time: 95.067 s +====================================================================== + +Program ended: 2026-08-04 11:57:47 +TOTAL RUN TIME: 0 days 0 hours 29 minutes 46 seconds 485 msec diff --git a/examples/parmfit/P450_work/CM1.mol2 b/examples/parmfit/P450_work/CM1.mol2 new file mode 100644 index 00000000..8417e017 --- /dev/null +++ b/examples/parmfit/P450_work/CM1.mol2 @@ -0,0 +1,30 @@ +@MOLECULE +CM1 + 10 9 1 0 0 +SMALL +USER_CHARGES + + +@ATOM + 1 N -6.0916 0.7479 32.8789 N 1 CM1 -0.415700 + 2 CA -5.7862 0.3088 31.5274 CX 1 CM1 -0.035100 + 3 C -4.6267 -0.6971 31.5209 C 1 CM1 0.597300 + 4 O -3.5027 -0.3786 31.8730 O 1 CM1 -0.567900 + 5 CB -5.4000 1.5331 30.7049 CT 1 CM1 -0.010481 + 6 SG -5.2452 1.1714 28.9278 Y1 1 CM1 -0.325996 + 7 H -6.4628 1.6786 32.9812 H 1 CM1 0.264369 + 8 HA -6.6616 -0.1637 31.0775 H1 1 CM1 0.091382 + 9 HB3 -6.1386 2.3243 30.8567 H1 1 CM1 0.054677 + 10 HB2 -4.4292 1.8899 31.0519 H1 1 CM1 0.054677 +@BOND + 1 1 2 1 + 2 1 7 1 + 3 2 3 1 + 4 2 5 1 + 5 2 8 1 + 6 3 4 1 + 7 5 6 1 + 8 5 9 1 + 9 5 10 1 +@SUBSTRUCTURE + 1 CM1 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/parmfit/P450_work/FE1.mol2 b/examples/parmfit/P450_work/FE1.mol2 new file mode 100644 index 00000000..2d59ab04 --- /dev/null +++ b/examples/parmfit/P450_work/FE1.mol2 @@ -0,0 +1,12 @@ +@MOLECULE +FE1 + 1 0 1 0 0 +SMALL +USER_CHARGES + + +@ATOM + 1 FE -7.4500 0.9743 28.2618 M1 1 FE1 0.422951 +@BOND +@SUBSTRUCTURE + 1 FE1 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/parmfit/P450_work/HM1.mol2 b/examples/parmfit/P450_work/HM1.mol2 new file mode 100644 index 00000000..743091a1 --- /dev/null +++ b/examples/parmfit/P450_work/HM1.mol2 @@ -0,0 +1,159 @@ +@MOLECULE +HM1 + 72 76 1 0 0 +SMALL +USER_CHARGES + + +@ATOM + 1 CAA -10.2856 1.6607 33.1670 c3 1 HM1 -0.127441 + 2 CAB -6.8406 5.2213 24.6279 ce 1 HM1 -0.104724 + 3 CAC -5.9531 -2.5876 24.1555 ce 1 HM1 -0.112167 + 4 CAD -9.1536 -3.4508 31.4180 c3 1 HM1 -0.072972 + 5 NA -8.6668 1.7221 29.7633 Y2 1 HM1 -0.126273 + 6 CBA -11.8059 1.8964 33.2120 c3 1 HM1 0.000010 + 7 CBB -6.3028 6.4387 24.5715 c2 1 HM1 -0.358743 + 8 CBC -5.2717 -3.5665 24.7447 c2 1 HM1 -0.348192 + 9 CBD -7.9698 -4.0859 32.1700 c3 1 HM1 -0.012777 + 10 NB -7.7774 2.7899 27.2474 Y3 1 HM1 -0.180159 + 11 CGA -12.2488 3.1344 34.0603 c 1 HM1 0.657559 + 12 CGD -8.4001 -5.3975 32.8789 c 1 HM1 0.630622 + 13 ND -8.1559 -0.8791 28.8516 Y4 1 HM1 -0.140285 + 14 CHA -9.1772 -0.3139 30.9953 ce 1 HM1 -0.112802 + 15 CHB -8.5868 4.0862 29.1566 ce 1 HM1 -0.115037 + 16 CHC -6.8746 2.1919 25.0655 cf 1 HM1 -0.125897 + 17 CHD -7.2485 -2.2071 27.0045 ce 1 HM1 -0.118298 + 18 CMA -9.8598 4.5686 31.8899 c3 1 HM1 -0.161161 + 19 CMB -8.0752 6.5044 27.3411 c3 1 HM1 -0.156763 + 20 CMC -5.8309 0.2995 22.8806 c3 1 HM1 -0.180435 + 21 CMD -7.9225 -4.6196 28.7970 c3 1 HM1 -0.267941 + 22 C1A -9.1568 1.0613 30.8567 cc 1 HM1 0.000749 + 23 C1B -8.0716 3.9645 27.8619 cc 1 HM1 0.009522 + 24 C1C -6.8226 0.8197 25.2254 cd 1 HM1 0.002432 + 25 C1D -7.8097 -2.0668 28.2491 cc 1 HM1 -0.089299 + 26 O1A -13.4606 3.4099 33.9711 o 1 HM1 -0.708408 + 27 O1D -7.6161 -6.3650 32.7562 o 1 HM1 -0.716587 + 28 C2A -9.6633 2.0044 31.8511 cc 1 HM1 -0.014867 + 29 C2B -7.8020 5.0773 26.9945 cc 1 HM1 0.058372 + 30 C2C -6.3489 -0.0952 24.2272 cd 1 HM1 0.026224 + 31 C2D -8.1457 -3.1780 29.1110 cc 1 HM1 0.147896 + 32 O2A -11.3628 3.7082 34.7358 o 1 HM1 -0.694836 + 33 O2D -9.4989 -5.3432 33.4713 o 1 HM1 -0.696396 + 34 C3A -9.4863 3.2411 31.3187 cd 1 HM1 0.053209 + 35 C3B -7.3090 4.5437 25.8310 cc 1 HM1 -0.027432 + 36 C3C -6.4018 -1.3434 24.7857 cc 1 HM1 -0.022444 + 37 C3D -8.6976 -2.6605 30.2379 cd 1 HM1 -0.067550 + 38 C4A -8.8775 3.0588 30.0158 cd 1 HM1 -0.009587 + 39 C4B -7.3118 3.1125 26.0042 cc 1 HM1 -0.012319 + 40 C4C -6.9439 -1.1746 26.1154 cd 1 HM1 0.015823 + 41 C4D -8.6999 -1.2161 30.0585 cd 1 HM1 0.003386 + 42 NC -7.1807 0.1386 26.3622 Y5 1 HM1 -0.101255 + 43 HAA1 -9.8719 2.3174 33.9399 hc 1 HM1 0.056058 + 44 HAA2 -10.0360 0.6335 33.4410 hc 1 HM1 0.056058 + 45 HAB -6.9239 4.6606 23.7013 ha 1 HM1 0.115221 + 46 HAC -6.1817 -2.6918 23.0979 ha 1 HM1 0.114993 + 47 HAD1 -9.8029 -4.2555 31.0646 hc 1 HM1 0.042998 + 48 HAD2 -9.7672 -2.8644 32.1001 hc 1 HM1 0.042998 + 49 HBA1 -12.3120 1.0283 33.6397 hc 1 HM1 -0.013139 + 50 HBA2 -12.2172 2.0273 32.2089 hc 1 HM1 -0.013139 + 51 HBB1 -5.9847 6.8598 23.6273 ha 1 HM1 0.136149 + 52 HBB2 -6.1409 7.0365 25.4588 ha 1 HM1 0.136149 + 53 HBC1 -4.9707 -4.4428 24.1853 ha 1 HM1 0.145948 + 54 HBC2 -4.9781 -3.5161 25.7853 ha 1 HM1 0.145948 + 55 HBD1 -7.5733 -3.3857 32.9102 hc 1 HM1 0.008758 + 56 HBD2 -7.1582 -4.3200 31.4764 hc 1 HM1 0.008758 + 57 HHA -9.5848 -0.7218 31.9091 ha 1 HM1 0.155961 + 58 HHB -8.8000 5.0850 29.5137 ha 1 HM1 0.104388 + 59 HHC -6.5282 2.5759 24.1155 ha 1 HM1 0.120576 + 60 HHD -7.0533 -3.2172 26.6763 ha 1 HM1 0.118023 + 61 HMA1 -10.2121 4.4753 32.9180 hc 1 HM1 0.057506 + 62 HMA2 -10.6619 5.0273 31.3037 hc 1 HM1 0.057506 + 63 HMA3 -9.0067 5.2533 31.8635 hc 1 HM1 0.057506 + 64 HMB1 -9.0324 6.6033 27.8553 hc 1 HM1 0.054888 + 65 HMB2 -8.1095 7.1254 26.4476 hc 1 HM1 0.054888 + 66 HMB3 -7.3074 6.9125 28.0042 hc 1 HM1 0.054888 + 67 HMC1 -5.3081 -0.5240 22.3947 hc 1 HM1 0.058448 + 68 HMC2 -5.1261 1.1294 22.9650 hc 1 HM1 0.058448 + 69 HMC3 -6.6334 0.6272 22.2146 hc 1 HM1 0.058448 + 70 HMD1 -8.3551 -5.2564 29.5676 hc 1 HM1 0.083944 + 71 HMD2 -6.8566 -4.8579 28.7461 hc 1 HM1 0.083944 + 72 HMD3 -8.3686 -4.8850 27.8354 hc 1 HM1 0.083944 +@BOND + 1 1 6 1 + 2 1 28 1 + 3 1 43 1 + 4 1 44 1 + 5 2 7 1 + 6 2 35 1 + 7 2 45 1 + 8 3 8 1 + 9 3 36 1 + 10 3 46 1 + 11 4 9 1 + 12 4 37 1 + 13 4 47 1 + 14 4 48 1 + 15 5 22 1 + 16 5 38 1 + 17 6 11 1 + 18 6 49 1 + 19 6 50 1 + 20 7 51 1 + 21 7 52 1 + 22 8 53 1 + 23 8 54 1 + 24 9 12 1 + 25 9 55 1 + 26 9 56 1 + 27 10 23 1 + 28 10 39 1 + 29 11 26 1 + 30 11 32 1 + 31 12 27 1 + 32 12 33 1 + 33 13 25 1 + 34 13 41 1 + 35 14 22 1 + 36 14 41 1 + 37 14 57 1 + 38 15 23 1 + 39 15 38 1 + 40 15 58 1 + 41 16 24 1 + 42 16 39 1 + 43 16 59 1 + 44 17 25 1 + 45 17 40 1 + 46 17 60 1 + 47 18 34 1 + 48 18 61 1 + 49 18 62 1 + 50 18 63 1 + 51 19 29 1 + 52 19 64 1 + 53 19 65 1 + 54 19 66 1 + 55 20 30 1 + 56 20 67 1 + 57 20 68 1 + 58 20 69 1 + 59 21 31 1 + 60 21 70 1 + 61 21 71 1 + 62 21 72 1 + 63 22 28 1 + 64 23 29 1 + 65 24 30 1 + 66 24 42 1 + 67 25 31 1 + 68 28 34 1 + 69 29 35 1 + 70 30 36 1 + 71 31 37 1 + 72 34 38 1 + 73 35 39 1 + 74 36 40 1 + 75 37 41 1 + 76 40 42 1 +@SUBSTRUCTURE + 1 HM1 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/parmfit/P450_work/P450_HEM_1_orig.frcmod b/examples/parmfit/P450_work/P450_HEM_1_orig.frcmod new file mode 100644 index 00000000..f9f84be4 --- /dev/null +++ b/examples/parmfit/P450_work/P450_HEM_1_orig.frcmod @@ -0,0 +1,212 @@ +Remark line goes here +MASS +c3 12.010 0.878 +ce 12.010 0.360 +nd 14.010 0.530 +c2 12.010 0.360 +nc 14.010 0.530 +c 12.010 0.616 +cf 12.010 0.360 +cc 12.010 0.360 +cd 12.010 0.360 +o 16.000 0.434 +hc 1.008 0.135 +ha 1.008 0.135 + +BOND +c3-c3 300.90 1.538 +c3-cc 334.80 1.502 +c3-hc 330.60 1.097 +c2-ce 547.30 1.346 +cc-ce 386.90 1.454 +ce-ha 342.50 1.088 +c3-cd 334.80 1.502 +cc-nd 525.40 1.317 +cd-nd 441.10 1.369 +c -c3 313.00 1.524 +c2-ha 343.10 1.088 +cc-nc 441.10 1.369 +c -o 637.70 1.218 +cd-ce 513.00 1.366 +cd-cf 386.90 1.454 +cc-cf 513.00 1.366 +cf-ha 342.50 1.088 +cc-cc 419.80 1.428 +cd-cd 419.80 1.428 +cd-nc 525.40 1.317 +cc-cd 500.90 1.373 + +ANGLE +c -c3-c3 63.300 111.040 +c3-c3-hc 46.300 109.800 +c3-cc-cc 64.600 115.970 +c3-cc-cd 64.700 119.450 +ce-c2-ha 49.500 120.450 +cc-cc-ce 62.800 127.060 +cd-cc-ce 63.700 128.050 +c3-cd-cc 64.700 119.450 +c3-cd-cd 64.600 115.970 +ce-cc-nd 68.100 121.700 +cc-cc-nd 71.600 112.560 +ce-cd-nd 68.700 123.980 +cd-cd-nd 67.600 121.980 +c3-c3-cc 63.500 111.930 +c3-c -o 67.400 123.200 +c2-ce-cc 65.500 123.320 +c2-ce-ha 49.600 119.940 +c3-c3-cd 63.500 111.930 +ce-cc-nc 67.200 121.100 +cc-cc-nc 67.600 121.980 +cf-cc-nc 68.700 123.980 +c -c3-hc 46.900 108.770 +cd-cd-ce 65.900 122.720 +cd-cd-cf 62.800 127.060 +cf-cd-nc 68.100 121.700 +cc-cc-cf 65.900 122.720 +cc-cd-ce 63.700 128.050 same as cc-cd-cf, penalty score= 0.8 +ce-cd-nc 68.100 121.700 same as cf-cd-nc, penalty score= 0.8 +cc-nd-cd 71.800 105.490 +cc-ce-cd 63.200 130.610 +cc-ce-ha 47.500 115.440 +cc-cc-cd 68.200 114.190 +cc-nc-cc 71.000 103.760 +cc-cc-cc 67.900 110.700 +cc-cf-cd 63.200 130.610 +cd-cf-ha 47.500 115.440 +cc-cd-cd 68.200 114.190 +cd-nc-cd 69.500 117.300 +o -c -o 77.900 130.250 +cc-c3-hc 47.200 110.490 +cd-c3-hc 47.200 110.490 +cd-cd-nc 71.600 112.560 +cd-cc-cd 67.800 120.080 +cc-cd-nc 69.800 123.820 +cd-ce-ha 50.100 114.950 +cc-cf-ha 50.100 114.950 +hc-c3-hc 39.400 107.580 +ha-c2-ha 38.100 116.900 + +DIHE +o -c -c3-c3 6 0.000 180.000 2.000 +c3-cc-cd-c3 4 16.000 180.000 2.000 +c3-cc-cd-cd 4 16.000 180.000 2.000 +ce-cc-cc-nc 4 16.000 180.000 2.000 +ce-cc-cc-cf 4 16.000 180.000 2.000 +ce-cc-cd-ce 4 16.000 180.000 2.000 +ce-cc-cd-nc 4 16.000 180.000 2.000 +c3-cd-cd-nd 4 16.000 180.000 2.000 +c3-cd-cd-ce 4 16.000 180.000 2.000 +c3-cc-cc-nd 4 16.000 180.000 2.000 +cd-cc-cc-nd 4 16.000 180.000 2.000 +c3-c3-cc-cc 6 0.000 0.000 3.000 +c3-c3-cc-cd 6 0.000 0.000 3.000 +cc-cc-ce-c2 4 4.000 180.000 2.000 same as X -ce-ce-X , penalty score=136.0 +cd-cc-ce-c2 4 4.000 180.000 2.000 same as X -ce-ce-X , penalty score=136.0 +c3-c3-cd-cc 6 0.000 0.000 3.000 +c3-c3-cd-cd 6 0.000 0.000 3.000 +c3-cc-cc-nc 4 16.000 180.000 2.000 +cc-cc-cc-nc 4 16.000 180.000 2.000 +c3-cc-cc-ce 4 16.000 180.000 2.000 +cd-cc-cc-ce 4 16.000 180.000 2.000 +cc-cc-cc-ce 4 16.000 180.000 2.000 +c3-cd-cd-cf 4 16.000 180.000 2.000 +cc-cd-cd-cf 4 16.000 180.000 2.000 +cf-cd-nc-cd 2 9.500 180.000 2.000 +ce-cd-nc-cd 2 9.500 180.000 2.000 +c3-cc-cc-cc 4 16.000 180.000 2.000 +ce-cc-cd-c3 4 16.000 180.000 2.000 +cd-cc-cd-c3 4 16.000 180.000 2.000 +ce-cd-nd-cc 2 9.500 180.000 2.000 +cd-cd-nd-cc 2 9.500 180.000 2.000 +nd-cd-ce-cc 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0 +cd-cd-ce-cc 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0 +cc-cc-cd-c3 4 16.000 180.000 2.000 +cc-cc-cd-cd 4 16.000 180.000 2.000 +cf-cc-nc-cc 2 9.500 180.000 2.000 +cc-cc-nc-cc 2 9.500 180.000 2.000 +cc-cc-cc-cc 4 16.000 180.000 2.000 +nc-cc-cf-cd 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0 +cc-cc-cf-cd 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0 +ce-cc-cd-cd 4 16.000 180.000 2.000 +cd-cc-cd-cd 4 16.000 180.000 2.000 +cc-cd-ce-cc 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0 +nc-cd-ce-cc 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0 +c -c3-c3-cc 9 1.400 0.000 3.000 +cc-c3-c3-hc 9 1.400 0.000 3.000 +cc-cd-cd-nd 4 16.000 180.000 2.000 +cc-cd-cd-ce 4 16.000 180.000 2.000 +cc-cc-cc-cf 4 16.000 180.000 2.000 +cd-cd-nc-cd 2 9.500 180.000 2.000 +cd-cc-cd-ce 4 16.000 180.000 2.000 +cd-cc-cd-nc 4 16.000 180.000 2.000 +ha-c2-ce-cc 4 26.600 180.000 2.000 +cc-cd-nc-cd 2 9.500 180.000 2.000 +c -c3-c3-cd 9 1.400 0.000 3.000 +cd-c3-c3-hc 9 1.400 0.000 3.000 +ce-cc-nd-cd 2 9.500 180.000 2.000 +cc-cc-nd-cd 2 9.500 180.000 2.000 +nc-cc-ce-cd 4 4.000 180.000 2.000 same as X -ce-ce-X , penalty score=136.0 +cc-cc-ce-cd 4 4.000 180.000 2.000 same as X -ce-ce-X , penalty score=136.0 +ce-cc-nc-cc 2 9.500 180.000 2.000 +cd-cd-cf-cc 4 4.000 180.000 2.000 same as X -cf-cf-X , penalty score=136.0 +nc-cd-cf-cc 4 4.000 180.000 2.000 same as X -cf-cf-X , penalty score=136.0 +nd-cc-ce-cd 4 4.000 180.000 2.000 same as X -ce-ce-X , penalty score=136.0 +c3-cd-cd-nc 4 16.000 180.000 2.000 +cc-cd-cd-nc 4 16.000 180.000 2.000 +c -c3-c3-hc 9 1.400 0.000 3.000 +hc-c3-c3-hc 1 0.150 0.000 3.000 +hc-c3-cc-cc 6 0.000 0.000 3.000 +hc-c3-cc-cd 6 0.000 0.000 3.000 +ha-c2-ce-ha 4 26.600 180.000 2.000 +cc-cc-ce-ha 4 4.000 180.000 2.000 same as X -ce-ce-X , penalty score=136.0 +cd-cc-ce-ha 4 4.000 180.000 2.000 same as X -ce-ce-X , penalty score=136.0 +hc-c3-cd-cc 6 0.000 0.000 3.000 +hc-c3-cd-cd 6 0.000 0.000 3.000 +o -c -c3-hc 1 0.800 0.000 -1.000 +o -c -c3-hc 1 0.000 0.000 -2.000 +o -c -c3-hc 1 0.080 180.000 3.000 +nd-cc-ce-ha 4 4.000 180.000 2.000 same as X -ce-ce-X , penalty score=136.0 +nd-cd-ce-ha 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0 +cd-cd-ce-ha 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0 +nc-cc-ce-ha 4 4.000 180.000 2.000 same as X -ce-ce-X , penalty score=136.0 +cd-cd-cf-ha 4 4.000 180.000 2.000 same as X -cf-cf-X , penalty score=136.0 +nc-cd-cf-ha 4 4.000 180.000 2.000 same as X -cf-cf-X , penalty score=136.0 +nc-cc-cf-ha 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0 +cc-cc-cf-ha 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0 +cc-cd-ce-ha 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0 +nc-cd-ce-ha 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0 + +IMPROPER +c2-cc-ce-ha 1.1 180.0 2.0 Using the default value +ce-ha-c2-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 47.1 (use general term)) +c3-o -c -o 1.1 180.0 2.0 Using general improper torsional angle X- o- c- o, penalty score= 3.0) +cc-cd-ce-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 46.8 (use general term)) +cc-cd-cf-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 46.8 (use general term)) +cc-ce-cc-nd 1.1 180.0 2.0 Using the default value +cc-ce-cc-nc 1.1 180.0 2.0 Using the default value +cd-cf-cd-nc 1.1 180.0 2.0 Using the default value +c3-cc-cc-cd 1.1 180.0 2.0 Using the default value +c3-cc-cc-cc 1.1 180.0 2.0 Using the default value +c3-cc-cd-cd 1.1 180.0 2.0 Using the default value +cc-cc-cc-ce 1.1 180.0 2.0 Same as c2-ca-ca-ca, penalty score=304.0) +cd-cd-cc-ce 1.1 180.0 2.0 Same as c2-ca-ca-ca, penalty score=304.0) +cd-ce-cd-nd 1.1 180.0 2.0 Using the default value +cc-cf-cc-nc 1.1 180.0 2.0 Using the default value +cc-ce-cd-nc 1.1 180.0 2.0 Using the default value + +NONBON + c3 1.9080 0.1094 + ce 1.9080 0.0860 + nd 1.8240 0.1700 + c2 1.9080 0.0860 + nc 1.8240 0.1700 + c 1.9080 0.0860 + cf 1.9080 0.0860 + cc 1.9080 0.0860 + cd 1.9080 0.0860 + o 1.6612 0.2100 + hc 1.4870 0.0157 + ha 1.4590 0.0150 + + + diff --git a/examples/parmfit/P450_work/P450_metal.frcmod b/examples/parmfit/P450_work/P450_metal.frcmod new file mode 100644 index 00000000..cc8b385f --- /dev/null +++ b/examples/parmfit/P450_work/P450_metal.frcmod @@ -0,0 +1,372 @@ +REMARK MAPLE MetalAA generated metal-site frcmod + +MASS +c 12.0100 +c2 12.0100 +c3 12.0100 +cc 12.0100 +cd 12.0100 +ce 12.0100 +cf 12.0100 +ha 1.0080 +hc 1.0080 +nc 14.0100 +nd 14.0100 +o 16.0000 +Y1 32.0600 +Y2 14.0100 +Y3 14.0100 +Y4 14.0100 +Y5 14.0100 +M1 55.8500 + +BOND +c-c3 313.0000 1.5240 +c-o 637.7000 1.2180 +c2-ce 547.3000 1.3460 +c2-ha 343.1000 1.0880 +c3-c3 300.9000 1.5380 +c3-cc 334.8000 1.5020 +c3-cd 334.8000 1.5020 +c3-hc 330.6000 1.0970 +cc-cc 419.8000 1.4280 +cc-cd 500.9000 1.3730 +cc-ce 386.9000 1.4540 +cc-cf 513.0000 1.3660 +cc-nc 441.1000 1.3690 +cc-nd 525.4000 1.3170 +cd-cd 419.8000 1.4280 +cd-ce 513.0000 1.3660 +cd-cf 386.9000 1.4540 +cd-nc 525.4000 1.3170 +cd-nd 441.1000 1.3690 +ce-ha 342.5000 1.0880 +cf-ha 342.5000 1.0880 +CT-Y1 237.0000 1.8100 +Y1-M1 76.8599 2.3116 +Y2-cc 525.4000 1.3170 +Y2-cd 441.1000 1.3690 +Y2-M1 50.6384 2.0723 +Y3-cc 441.1000 1.3690 +Y3-M1 50.5108 2.1053 +Y4-cc 525.4000 1.3170 +Y4-cd 441.1000 1.3690 +Y4-M1 55.4761 2.0692 +cd-Y5 525.4000 1.3170 +Y5-M1 47.1777 2.0927 + +ANGLE +c-c3-c3 63.3000 111.0400 +c-c3-hc 46.9000 108.7700 +c2-ce-cc 65.5000 123.3200 +c2-ce-ha 49.6000 119.9400 +c3-c-o 67.4000 123.2000 +c3-c3-cc 63.5000 111.9300 +c3-c3-cd 63.5000 111.9300 +c3-c3-hc 46.3000 109.8000 +c3-cc-cc 64.6000 115.9700 +c3-cc-cd 64.7000 119.4500 +c3-cd-cc 64.7000 119.4500 +c3-cd-cd 64.6000 115.9700 +cc-c3-hc 47.2000 110.4900 +cc-cc-cc 67.9000 110.7000 +cc-cc-cd 68.2000 114.1900 +cc-cc-ce 62.8000 127.0600 +cc-cc-cf 65.9000 122.7200 +cc-cc-nc 67.6000 121.9800 +cc-cc-nd 71.6000 112.5600 +cc-cd-cd 68.2000 114.1900 +cc-cd-ce 63.7000 128.0500 +cc-cd-nc 69.8000 123.8200 +cc-ce-cd 63.2000 130.6100 +cc-ce-ha 47.5000 115.4400 +cc-cf-cd 63.2000 130.6100 +cc-cf-ha 50.1000 114.9500 +cc-nc-cc 71.0000 103.7600 +cc-nd-cd 71.8000 105.4900 +cd-c3-hc 47.2000 110.4900 +cd-cc-cd 67.8000 120.0800 +cd-cc-ce 63.7000 128.0500 +cd-cd-ce 65.9000 122.7200 +cd-cd-cf 62.8000 127.0600 +cd-cd-nc 71.6000 112.5600 +cd-cd-nd 67.6000 121.9800 +cd-ce-ha 50.1000 114.9500 +cd-cf-ha 47.5000 115.4400 +cd-nc-cd 69.5000 117.3000 +ce-c2-ha 49.5000 120.4500 +ce-cc-nc 67.2000 121.1000 +ce-cc-nd 68.1000 121.7000 +ce-cd-nc 68.1000 121.7000 +ce-cd-nd 68.7000 123.9800 +cf-cc-nc 68.7000 123.9800 +cf-cd-nc 68.1000 121.7000 +ha-c2-ha 38.1000 116.9000 +hc-c3-hc 39.4000 107.5800 +o-c-o 77.9000 130.2500 +CX-CT-Y1 50.0000 108.6000 +Y1-CT-H1 50.0000 109.5000 +CT-Y1-M1 75.6842 102.5425 +cc-Y2-cd 71.8000 105.4900 +cc-Y2-M1 72.4772 127.9527 +cd-Y2-M1 69.4515 124.9697 +cc-Y3-cc 71.0000 103.7600 +cc-Y3-M1 72.5265 124.1686 +cc-Y4-cd 71.8000 105.4900 +cc-Y4-M1 86.6292 124.2298 +cd-Y4-M1 72.7822 127.4900 +Y2-cc-ce 68.1000 121.7000 +Y2-cc-cc 71.6000 112.5600 +Y3-cc-ce 67.2000 121.1000 +Y3-cc-cc 67.6000 121.9800 +cf-cd-Y5 68.1000 121.7000 +cd-cd-Y5 71.6000 112.5600 +Y4-cc-ce 68.1000 121.7000 +Y4-cc-cc 71.6000 112.5600 +Y2-cd-ce 68.7000 123.9800 +Y2-cd-cd 67.6000 121.9800 +Y3-cc-cf 68.7000 123.9800 +ce-cd-Y5 68.1000 121.7000 +cc-cd-Y5 69.8000 123.8200 +Y4-cd-ce 68.7000 123.9800 +Y4-cd-cd 67.6000 121.9800 +cd-Y5-cd 69.5000 117.3000 +cd-Y5-M1 57.2521 125.9581 +Y1-M1-Y2 37.6765 108.6950 +Y1-M1-Y3 40.4006 102.3348 +Y1-M1-Y4 39.4875 108.6382 +Y1-M1-Y5 37.0034 99.9506 +Y2-M1-Y3 60.7502 86.9415 +Y2-M1-Y4 60.7082 85.2029 +Y2-M1-Y5 38.3580 151.3296 +Y3-M1-Y4 47.1966 148.9553 +Y3-M1-Y5 52.0130 85.8164 +Y4-M1-Y5 67.7641 86.8430 + +DIHE +c-c3-c3-cc 1 0.1556 0.0000 3.0000 +c-c3-c3-cd 1 0.1556 0.0000 3.0000 +c-c3-c3-hc 1 0.1556 0.0000 3.0000 +c3-c3-cc-cc 1 0.0000 0.0000 3.0000 +c3-c3-cc-cd 1 0.0000 0.0000 3.0000 +c3-c3-cd-cc 1 0.0000 0.0000 3.0000 +c3-c3-cd-cd 1 0.0000 0.0000 3.0000 +c3-cc-cc-cc 1 4.0000 180.0000 2.0000 +c3-cc-cc-ce 1 4.0000 180.0000 2.0000 +c3-cc-cc-nc 1 4.0000 180.0000 2.0000 +c3-cc-cc-nd 1 4.0000 180.0000 2.0000 +c3-cc-cd-c3 1 4.0000 180.0000 2.0000 +c3-cc-cd-cd 1 4.0000 180.0000 2.0000 +c3-cd-cd-ce 1 4.0000 180.0000 2.0000 +c3-cd-cd-cf 1 4.0000 180.0000 2.0000 +c3-cd-cd-nc 1 4.0000 180.0000 2.0000 +c3-cd-cd-nd 1 4.0000 180.0000 2.0000 +cc-c3-c3-hc 1 0.1556 0.0000 3.0000 +cc-cc-cc-cc 1 4.0000 180.0000 2.0000 +cc-cc-cc-ce 1 4.0000 180.0000 2.0000 +cc-cc-cc-cf 1 4.0000 180.0000 2.0000 +cc-cc-cc-nc 1 4.0000 180.0000 2.0000 +cc-cc-cd-c3 1 4.0000 180.0000 2.0000 +cc-cc-cd-cd 1 4.0000 180.0000 2.0000 +cc-cc-ce-c2 1 1.0000 180.0000 2.0000 +cc-cc-ce-cd 1 1.0000 180.0000 2.0000 +cc-cc-ce-ha 1 1.0000 180.0000 2.0000 +cc-cc-cf-cd 1 6.6500 180.0000 2.0000 +cc-cc-cf-ha 1 6.6500 180.0000 2.0000 +cc-cc-nc-cc 1 4.7500 180.0000 2.0000 +cc-cc-nd-cd 1 4.7500 180.0000 2.0000 +cc-cd-cd-ce 1 4.0000 180.0000 2.0000 +cc-cd-cd-cf 1 4.0000 180.0000 2.0000 +cc-cd-cd-nc 1 4.0000 180.0000 2.0000 +cc-cd-cd-nd 1 4.0000 180.0000 2.0000 +cc-cd-ce-cc 1 6.6500 180.0000 2.0000 +cc-cd-ce-ha 1 6.6500 180.0000 2.0000 +cc-cd-nc-cd 1 4.7500 180.0000 2.0000 +cd-c3-c3-hc 1 0.1556 0.0000 3.0000 +cd-cc-cc-ce 1 4.0000 180.0000 2.0000 +cd-cc-cc-nd 1 4.0000 180.0000 2.0000 +cd-cc-cd-c3 1 4.0000 180.0000 2.0000 +cd-cc-cd-cd 1 4.0000 180.0000 2.0000 +cd-cc-cd-ce 1 4.0000 180.0000 2.0000 +cd-cc-cd-nc 1 4.0000 180.0000 2.0000 +cd-cc-ce-c2 1 1.0000 180.0000 2.0000 +cd-cc-ce-ha 1 1.0000 180.0000 2.0000 +cd-cd-ce-cc 1 6.6500 180.0000 2.0000 +cd-cd-ce-ha 1 6.6500 180.0000 2.0000 +cd-cd-cf-cc 1 1.0000 180.0000 2.0000 +cd-cd-cf-ha 1 1.0000 180.0000 2.0000 +cd-cd-nc-cd 1 4.7500 180.0000 2.0000 +cd-cd-nd-cc 1 4.7500 180.0000 2.0000 +ce-cc-cc-cf 1 4.0000 180.0000 2.0000 +ce-cc-cc-nc 1 4.0000 180.0000 2.0000 +ce-cc-cd-c3 1 4.0000 180.0000 2.0000 +ce-cc-cd-cd 1 4.0000 180.0000 2.0000 +ce-cc-cd-ce 1 4.0000 180.0000 2.0000 +ce-cc-cd-nc 1 4.0000 180.0000 2.0000 +ce-cc-nc-cc 1 4.7500 180.0000 2.0000 +ce-cc-nd-cd 1 4.7500 180.0000 2.0000 +ce-cd-nc-cd 1 4.7500 180.0000 2.0000 +ce-cd-nd-cc 1 4.7500 180.0000 2.0000 +cf-cc-nc-cc 1 4.7500 180.0000 2.0000 +cf-cd-nc-cd 1 4.7500 180.0000 2.0000 +ha-c2-ce-cc 1 6.6500 180.0000 2.0000 +ha-c2-ce-ha 1 6.6500 180.0000 2.0000 +hc-c3-c3-hc 1 0.1500 0.0000 3.0000 +hc-c3-cc-cc 1 0.0000 0.0000 3.0000 +hc-c3-cc-cd 1 0.0000 0.0000 3.0000 +hc-c3-cd-cc 1 0.0000 0.0000 3.0000 +hc-c3-cd-cd 1 0.0000 0.0000 3.0000 +nc-cc-ce-cd 1 1.0000 180.0000 2.0000 +nc-cc-ce-ha 1 1.0000 180.0000 2.0000 +nc-cc-cf-cd 1 6.6500 180.0000 2.0000 +nc-cc-cf-ha 1 6.6500 180.0000 2.0000 +nc-cd-ce-cc 1 6.6500 180.0000 2.0000 +nc-cd-ce-ha 1 6.6500 180.0000 2.0000 +nc-cd-cf-cc 1 1.0000 180.0000 2.0000 +nc-cd-cf-ha 1 1.0000 180.0000 2.0000 +nd-cc-ce-cd 1 1.0000 180.0000 2.0000 +nd-cc-ce-ha 1 1.0000 180.0000 2.0000 +nd-cd-ce-cc 1 6.6500 180.0000 2.0000 +nd-cd-ce-ha 1 6.6500 180.0000 2.0000 +o-c-c3-c3 1 0.0000 180.0000 2.0000 +o-c-c3-hc 1 0.8000 0.0000 -1.0000 +o-c-c3-hc 1 0.0000 0.0000 -2.0000 +o-c-c3-hc 1 0.0800 180.0000 3.0000 +X-CT-CX-X 1 0.1556 0.0000 3.0000 +CX-CT-Y1-M1 1 0.0000 0.0000 3.0000 +H1-CT-Y1-M1 1 0.0000 0.0000 3.0000 +CT-Y1-M1-Y2 1 0.0000 0.0000 3.0000 +CT-Y1-M1-Y3 1 0.0000 0.0000 3.0000 +CT-Y1-M1-Y4 1 0.0000 0.0000 3.0000 +CT-Y1-M1-Y5 1 0.0000 0.0000 3.0000 +ce-cc-Y2-cd 1 4.7500 180.0000 2.0000 +cc-cc-Y2-cd 1 4.7500 180.0000 2.0000 +M1-Y2-cc-ce 1 0.0000 0.0000 3.0000 +M1-Y2-cc-cc 1 0.0000 0.0000 3.0000 +ce-cd-Y2-cc 1 4.7500 180.0000 2.0000 +cd-cd-Y2-cc 1 4.7500 180.0000 2.0000 +M1-Y2-cd-ce 1 0.0000 0.0000 3.0000 +M1-Y2-cd-cd 1 0.0000 0.0000 3.0000 +cc-Y2-M1-Y1 1 0.0000 0.0000 3.0000 +cc-Y2-M1-Y3 1 0.0000 0.0000 3.0000 +cc-Y2-M1-Y4 1 0.0000 0.0000 3.0000 +cc-Y2-M1-Y5 1 0.0000 0.0000 3.0000 +cd-Y2-M1-Y1 1 0.0000 0.0000 3.0000 +cd-Y2-M1-Y3 1 0.0000 0.0000 3.0000 +cd-Y2-M1-Y4 1 0.0000 0.0000 3.0000 +cd-Y2-M1-Y5 1 0.0000 0.0000 3.0000 +ce-cc-Y3-cc 1 4.7500 180.0000 2.0000 +cc-cc-Y3-cc 1 4.7500 180.0000 2.0000 +M1-Y3-cc-ce 1 0.0000 0.0000 3.0000 +M1-Y3-cc-cc 1 0.0000 0.0000 3.0000 +cf-cc-Y3-cc 1 4.7500 180.0000 2.0000 +M1-Y3-cc-cf 1 0.0000 0.0000 3.0000 +cc-Y3-M1-Y1 1 0.0000 0.0000 3.0000 +cc-Y3-M1-Y2 1 0.0000 0.0000 3.0000 +cc-Y3-M1-Y4 1 0.0000 0.0000 3.0000 +cc-Y3-M1-Y5 1 0.0000 0.0000 3.0000 +ce-cc-Y4-cd 1 4.7500 180.0000 2.0000 +cc-cc-Y4-cd 1 4.7500 180.0000 2.0000 +M1-Y4-cc-ce 1 0.0000 0.0000 3.0000 +M1-Y4-cc-cc 1 0.0000 0.0000 3.0000 +ce-cd-Y4-cc 1 4.7500 180.0000 2.0000 +cd-cd-Y4-cc 1 4.7500 180.0000 2.0000 +M1-Y4-cd-ce 1 0.0000 0.0000 3.0000 +M1-Y4-cd-cd 1 0.0000 0.0000 3.0000 +cc-Y4-M1-Y1 1 0.0000 0.0000 3.0000 +cc-Y4-M1-Y2 1 0.0000 0.0000 3.0000 +cc-Y4-M1-Y3 1 0.0000 0.0000 3.0000 +cc-Y4-M1-Y5 1 0.0000 0.0000 3.0000 +cd-Y4-M1-Y1 1 0.0000 0.0000 3.0000 +cd-Y4-M1-Y2 1 0.0000 0.0000 3.0000 +cd-Y4-M1-Y3 1 0.0000 0.0000 3.0000 +cd-Y4-M1-Y5 1 0.0000 0.0000 3.0000 +Y2-cc-ce-cd 1 1.0000 180.0000 2.0000 +Y2-cc-ce-ha 1 1.0000 180.0000 2.0000 +Y4-cd-ce-cc 1 6.6500 180.0000 2.0000 +Y4-cd-ce-ha 1 6.6500 180.0000 2.0000 +Y3-cc-ce-cd 1 1.0000 180.0000 2.0000 +Y3-cc-ce-ha 1 1.0000 180.0000 2.0000 +Y2-cd-ce-cc 1 6.6500 180.0000 2.0000 +Y2-cd-ce-ha 1 6.6500 180.0000 2.0000 +Y5-cd-cf-cc 1 1.0000 180.0000 2.0000 +Y5-cd-cf-ha 1 1.0000 180.0000 2.0000 +Y3-cc-cf-cd 1 6.6500 180.0000 2.0000 +Y3-cc-cf-ha 1 6.6500 180.0000 2.0000 +Y4-cc-ce-cd 1 1.0000 180.0000 2.0000 +Y4-cc-ce-ha 1 1.0000 180.0000 2.0000 +Y5-cd-ce-cc 1 6.6500 180.0000 2.0000 +Y5-cd-ce-ha 1 6.6500 180.0000 2.0000 +c3-cc-cc-Y2 1 4.0000 180.0000 2.0000 +cd-cc-cc-Y2 1 4.0000 180.0000 2.0000 +c3-cc-cc-Y3 1 4.0000 180.0000 2.0000 +cc-cc-cc-Y3 1 4.0000 180.0000 2.0000 +c3-cd-cd-Y5 1 4.0000 180.0000 2.0000 +cc-cd-cd-Y5 1 4.0000 180.0000 2.0000 +cf-cd-Y5-cd 1 4.7500 180.0000 2.0000 +cf-cd-Y5-M1 1 0.0000 0.0000 3.0000 +cd-cd-Y5-cd 1 4.7500 180.0000 2.0000 +cd-cd-Y5-M1 1 0.0000 0.0000 3.0000 +c3-cc-cc-Y4 1 4.0000 180.0000 2.0000 +cd-cc-cc-Y4 1 4.0000 180.0000 2.0000 +c3-cd-cd-Y2 1 4.0000 180.0000 2.0000 +cc-cd-cd-Y2 1 4.0000 180.0000 2.0000 +ce-cc-cc-Y3 1 4.0000 180.0000 2.0000 +ce-cc-cd-Y5 1 4.0000 180.0000 2.0000 +cd-cc-cd-Y5 1 4.0000 180.0000 2.0000 +c3-cd-cd-Y4 1 4.0000 180.0000 2.0000 +cc-cd-cd-Y4 1 4.0000 180.0000 2.0000 +ce-cd-Y5-cd 1 4.7500 180.0000 2.0000 +ce-cd-Y5-M1 1 0.0000 0.0000 3.0000 +cc-cd-Y5-cd 1 4.7500 180.0000 2.0000 +cc-cd-Y5-M1 1 0.0000 0.0000 3.0000 +cd-Y5-M1-Y1 1 0.0000 0.0000 3.0000 +cd-Y5-M1-Y2 1 0.0000 0.0000 3.0000 +cd-Y5-M1-Y3 1 0.0000 0.0000 3.0000 +cd-Y5-M1-Y4 1 0.0000 0.0000 3.0000 + +IMPROPER +c2-cc-ce-ha 1.1000 180.0000 2.0000 +c3-cc-cc-cc 1.1000 180.0000 2.0000 +c3-cc-cc-cd 1.1000 180.0000 2.0000 +c3-cc-cd-cd 1.1000 180.0000 2.0000 +c3-o-c-o 1.1000 180.0000 2.0000 +cc-cc-cc-ce 1.1000 180.0000 2.0000 +cc-cd-ce-ha 1.1000 180.0000 2.0000 +cc-cd-cf-ha 1.1000 180.0000 2.0000 +cc-ce-cc-nc 1.1000 180.0000 2.0000 +cc-ce-cc-nd 1.1000 180.0000 2.0000 +cc-ce-cd-nc 1.1000 180.0000 2.0000 +cc-cf-cc-nc 1.1000 180.0000 2.0000 +cd-cd-cc-ce 1.1000 180.0000 2.0000 +cd-ce-cd-nd 1.1000 180.0000 2.0000 +cd-cf-cd-nc 1.1000 180.0000 2.0000 +ce-ha-c2-ha 1.1000 180.0000 2.0000 +Y2-ce-cc-cc 1.1000 180.0000 2.0000 +Y3-ce-cc-cc 1.1000 180.0000 2.0000 +cf-cd-cd-Y5 1.1000 180.0000 2.0000 +Y4-ce-cc-cc 1.1000 180.0000 2.0000 +Y2-ce-cd-cd 1.1000 180.0000 2.0000 +Y3-cf-cc-cc 1.1000 180.0000 2.0000 +ce-cc-cd-Y5 1.1000 180.0000 2.0000 +Y4-ce-cd-cd 1.1000 180.0000 2.0000 + +NONBON +c 1.9080 0.08600000 +c2 1.9080 0.08600000 +c3 1.9080 0.10940000 +cc 1.9080 0.08600000 +cd 1.9080 0.08600000 +ce 1.9080 0.08600000 +cf 1.9080 0.08600000 +ha 1.4590 0.01500000 +hc 1.4870 0.01570000 +nc 1.8240 0.17000000 +nd 1.8240 0.17000000 +o 1.6612 0.21000000 +Y1 2.0000 0.25000000 +Y2 1.8240 0.17000000 +Y3 1.8240 0.17000000 +Y4 1.8240 0.17000000 +Y5 1.8240 0.17000000 +M1 1.3860 0.01357097 diff --git a/examples/parmfit/P450_work/P450_metal_large_opt.pdb b/examples/parmfit/P450_work/P450_metal_large_opt.pdb new file mode 100644 index 00000000..784e9feb --- /dev/null +++ b/examples/parmfit/P450_work/P450_metal_large_opt.pdb @@ -0,0 +1,97 @@ +ATOM 7441 CMA ACE A 399 -6.691 0.504 35.216 1.00 0.00 C +ATOM 7442 CAC ACE A 399 -6.277 -0.127 33.906 1.00 0.00 C +ATOM 7443 OAC ACE A 399 -6.076 -1.320 33.785 1.00 0.00 O +ATOM 7444 H1A ACE A 399 -7.479 1.246 35.087 1.00 0.00 H +ATOM 7445 H2A ACE A 399 -5.827 0.999 35.664 1.00 0.00 H +ATOM 7446 H3A ACE A 399 -7.035 -0.279 35.885 1.00 0.00 H +ATOM 6395 N CYM A 400 -6.092 0.748 32.879 1.00 0.00 N +ATOM 6396 CA CYM A 400 -5.786 0.309 31.527 1.00 0.00 C +ATOM 6397 C CYM A 400 -4.627 -0.697 31.521 1.00 0.00 C +ATOM 6398 O CYM A 400 -3.503 -0.379 31.873 1.00 0.00 O +ATOM 6399 CB CYM A 400 -5.400 1.533 30.705 1.00 0.00 C +ATOM 6400 SG CYM A 400 -5.245 1.171 28.928 1.00 0.00 S +ATOM 6401 H CYM A 400 -6.463 1.679 32.981 1.00 0.00 H +ATOM 6402 HA CYM A 400 -6.662 -0.164 31.077 1.00 0.00 H +ATOM 6403 HB3 CYM A 400 -6.139 2.324 30.857 1.00 0.00 H +ATOM 6404 HB2 CYM A 400 -4.429 1.890 31.052 1.00 0.00 H +ATOM 7447 NNM NME A 401 -4.935 -1.913 31.030 1.00 0.00 N +ATOM 7448 CNM NME A 401 -3.956 -2.976 31.079 1.00 0.00 C +ATOM 7449 HNM NME A 401 -5.909 -2.175 31.015 1.00 0.00 H +ATOM 7450 H1M NME A 401 -3.649 -3.185 32.106 1.00 0.00 H +ATOM 7451 H2M NME A 401 -4.393 -3.875 30.649 1.00 0.00 H +ATOM 7452 H3M NME A 401 -3.073 -2.690 30.507 1.00 0.00 H +TER +HETATM 7368 CAA HEM A 461 -10.286 1.661 33.167 1.00 0.00 C +HETATM 7369 CAB HEM A 461 -6.841 5.221 24.628 1.00 0.00 C +HETATM 7370 CAC HEM A 461 -5.953 -2.588 24.155 1.00 0.00 C +HETATM 7371 CAD HEM A 461 -9.154 -3.451 31.418 1.00 0.00 C +HETATM 7372 NA HEM A 461 -8.667 1.722 29.763 1.00 0.00 N +HETATM 7373 CBA HEM A 461 -11.806 1.896 33.212 1.00 0.00 C +HETATM 7374 CBB HEM A 461 -6.303 6.439 24.572 1.00 0.00 C +HETATM 7375 CBC HEM A 461 -5.272 -3.566 24.745 1.00 0.00 C +HETATM 7376 CBD HEM A 461 -7.970 -4.086 32.170 1.00 0.00 C +HETATM 7377 NB HEM A 461 -7.777 2.790 27.247 1.00 0.00 N +HETATM 7378 CGA HEM A 461 -12.249 3.134 34.060 1.00 0.00 C +HETATM 7379 CGD HEM A 461 -8.400 -5.398 32.879 1.00 0.00 C +HETATM 7380 ND HEM A 461 -8.156 -0.879 28.852 1.00 0.00 N +HETATM 7381 CHA HEM A 461 -9.177 -0.314 30.995 1.00 0.00 C +HETATM 7382 CHB HEM A 461 -8.587 4.086 29.157 1.00 0.00 C +HETATM 7383 CHC HEM A 461 -6.875 2.192 25.066 1.00 0.00 C +HETATM 7384 CHD HEM A 461 -7.249 -2.207 27.004 1.00 0.00 C +HETATM 7385 CMA HEM A 461 -9.860 4.569 31.890 1.00 0.00 C +HETATM 7386 CMB HEM A 461 -8.075 6.504 27.341 1.00 0.00 C +HETATM 7387 CMC HEM A 461 -5.831 0.299 22.881 1.00 0.00 C +HETATM 7388 CMD HEM A 461 -7.923 -4.620 28.797 1.00 0.00 C +HETATM 7389 C1A HEM A 461 -9.157 1.061 30.857 1.00 0.00 C +HETATM 7390 C1B HEM A 461 -8.072 3.965 27.862 1.00 0.00 C +HETATM 7391 C1C HEM A 461 -6.823 0.820 25.225 1.00 0.00 C +HETATM 7392 C1D HEM A 461 -7.810 -2.067 28.249 1.00 0.00 C +HETATM 7393 O1A HEM A 461 -13.461 3.410 33.971 1.00 0.00 O +HETATM 7394 O1D HEM A 461 -7.616 -6.365 32.756 1.00 0.00 O +HETATM 7395 C2A HEM A 461 -9.663 2.004 31.851 1.00 0.00 C +HETATM 7396 C2B HEM A 461 -7.802 5.077 26.994 1.00 0.00 C +HETATM 7397 C2C HEM A 461 -6.349 -0.095 24.227 1.00 0.00 C +HETATM 7398 C2D HEM A 461 -8.146 -3.178 29.111 1.00 0.00 C +HETATM 7399 O2A HEM A 461 -11.363 3.708 34.736 1.00 0.00 O +HETATM 7400 O2D HEM A 461 -9.499 -5.343 33.471 1.00 0.00 O +HETATM 7401 C3A HEM A 461 -9.486 3.241 31.319 1.00 0.00 C +HETATM 7402 C3B HEM A 461 -7.309 4.544 25.831 1.00 0.00 C +HETATM 7403 C3C HEM A 461 -6.402 -1.343 24.786 1.00 0.00 C +HETATM 7404 C3D HEM A 461 -8.698 -2.660 30.238 1.00 0.00 C +HETATM 7405 C4A HEM A 461 -8.878 3.059 30.016 1.00 0.00 C +HETATM 7406 C4B HEM A 461 -7.312 3.113 26.004 1.00 0.00 C +HETATM 7407 C4C HEM A 461 -6.944 -1.175 26.115 1.00 0.00 C +HETATM 7408 C4D HEM A 461 -8.700 -1.216 30.058 1.00 0.00 C +HETATM 7409 NC HEM A 461 -7.181 0.139 26.362 1.00 0.00 N +HETATM 7410 HAA1 HEM A 461 -9.872 2.317 33.940 1.00 0.00 H +HETATM 7411 HAA2 HEM A 461 -10.036 0.633 33.441 1.00 0.00 H +HETATM 7412 HAB HEM A 461 -6.924 4.661 23.701 1.00 0.00 H +HETATM 7413 HAC HEM A 461 -6.182 -2.692 23.098 1.00 0.00 H +HETATM 7414 HAD1 HEM A 461 -9.803 -4.255 31.065 1.00 0.00 H +HETATM 7415 HAD2 HEM A 461 -9.767 -2.864 32.100 1.00 0.00 H +HETATM 7416 HBA1 HEM A 461 -12.312 1.028 33.640 1.00 0.00 H +HETATM 7417 HBA2 HEM A 461 -12.217 2.027 32.209 1.00 0.00 H +HETATM 7418 HBB1 HEM A 461 -5.985 6.860 23.627 1.00 0.00 H +HETATM 7419 HBB2 HEM A 461 -6.141 7.036 25.459 1.00 0.00 H +HETATM 7420 HBC1 HEM A 461 -4.971 -4.443 24.185 1.00 0.00 H +HETATM 7421 HBC2 HEM A 461 -4.978 -3.516 25.785 1.00 0.00 H +HETATM 7422 HBD1 HEM A 461 -7.573 -3.386 32.910 1.00 0.00 H +HETATM 7423 HBD2 HEM A 461 -7.158 -4.320 31.476 1.00 0.00 H +HETATM 7424 HHA HEM A 461 -9.585 -0.722 31.909 1.00 0.00 H +HETATM 7425 HHB HEM A 461 -8.800 5.085 29.514 1.00 0.00 H +HETATM 7426 HHC HEM A 461 -6.528 2.576 24.115 1.00 0.00 H +HETATM 7427 HHD HEM A 461 -7.053 -3.217 26.676 1.00 0.00 H +HETATM 7428 HMA1 HEM A 461 -10.212 4.475 32.918 1.00 0.00 H +HETATM 7429 HMA2 HEM A 461 -10.662 5.027 31.304 1.00 0.00 H +HETATM 7430 HMA3 HEM A 461 -9.007 5.253 31.864 1.00 0.00 H +HETATM 7431 HMB1 HEM A 461 -9.032 6.603 27.855 1.00 0.00 H +HETATM 7432 HMB2 HEM A 461 -8.110 7.125 26.448 1.00 0.00 H +HETATM 7433 HMB3 HEM A 461 -7.307 6.913 28.004 1.00 0.00 H +HETATM 7434 HMC1 HEM A 461 -5.308 -0.524 22.395 1.00 0.00 H +HETATM 7435 HMC2 HEM A 461 -5.126 1.129 22.965 1.00 0.00 H +HETATM 7436 HMC3 HEM A 461 -6.633 0.627 22.215 1.00 0.00 H +HETATM 7437 HMD1 HEM A 461 -8.355 -5.256 29.568 1.00 0.00 H +HETATM 7438 HMD2 HEM A 461 -6.857 -4.858 28.746 1.00 0.00 H +HETATM 7439 HMD3 HEM A 461 -8.369 -4.885 27.835 1.00 0.00 H +HETATM 7440 FE FE A 462 -7.450 0.974 28.262 1.00 0.00 FE +END diff --git a/examples/parmfit/P450_work/P450_metal_large_raw.pdb b/examples/parmfit/P450_work/P450_metal_large_raw.pdb new file mode 100644 index 00000000..b99ff956 --- /dev/null +++ b/examples/parmfit/P450_work/P450_metal_large_raw.pdb @@ -0,0 +1,97 @@ +ATOM 7441 CMA ACE A 399 -6.144 0.746 35.233 1.00 0.00 C +ATOM 7442 CAC ACE A 399 -5.899 0.072 33.886 1.00 0.00 C +ATOM 7443 OAC ACE A 399 -5.758 -1.154 33.814 1.00 0.00 O +ATOM 7444 H1A ACE A 399 -7.010 1.403 35.145 1.00 0.00 H +ATOM 7445 H2A ACE A 399 -5.288 1.355 35.524 1.00 0.00 H +ATOM 7446 H3A ACE A 399 -6.347 -0.025 35.976 1.00 0.00 H +ATOM 6395 N CYM A 400 -5.843 0.873 32.825 1.00 0.00 N +ATOM 6396 CA CYM A 400 -5.747 0.342 31.469 1.00 0.00 C +ATOM 6397 C CYM A 400 -4.547 -0.579 31.261 1.00 0.00 C +ATOM 6398 O CYM A 400 -3.405 -0.196 31.510 1.00 0.00 O +ATOM 6399 CB CYM A 400 -5.692 1.485 30.452 1.00 0.00 C +ATOM 6400 SG CYM A 400 -5.678 0.899 28.749 1.00 0.00 S +ATOM 6401 H CYM A 400 -5.898 1.870 32.945 1.00 0.00 H +ATOM 6402 HA CYM A 400 -6.658 -0.227 31.276 1.00 0.00 H +ATOM 6403 HB3 CYM A 400 -6.554 2.137 30.598 1.00 0.00 H +ATOM 6404 HB2 CYM A 400 -4.779 2.050 30.617 1.00 0.00 H +ATOM 7447 NNM NME A 401 -4.826 -1.796 30.800 1.00 0.00 N +ATOM 7448 CNM NME A 401 -3.787 -2.778 30.508 1.00 0.00 C +ATOM 7449 HNM NME A 401 -5.787 -2.059 30.638 1.00 0.00 H +ATOM 7450 H1M NME A 401 -3.031 -2.719 31.291 1.00 0.00 H +ATOM 7451 H2M NME A 401 -4.183 -3.793 30.488 1.00 0.00 H +ATOM 7452 H3M NME A 401 -3.314 -2.565 29.549 1.00 0.00 H +TER +HETATM 7368 CAA HEM A 461 -10.272 1.689 33.210 1.00 0.00 C +HETATM 7369 CAB HEM A 461 -6.462 5.202 24.678 1.00 0.00 C +HETATM 7370 CAC HEM A 461 -5.664 -2.528 24.085 1.00 0.00 C +HETATM 7371 CAD HEM A 461 -9.473 -3.343 31.540 1.00 0.00 C +HETATM 7372 NA HEM A 461 -8.759 1.776 29.737 1.00 0.00 N +HETATM 7373 CBA HEM A 461 -11.769 1.425 33.101 1.00 0.00 C +HETATM 7374 CBB HEM A 461 -6.112 6.490 24.606 1.00 0.00 C +HETATM 7375 CBC HEM A 461 -5.830 -3.764 24.530 1.00 0.00 C +HETATM 7376 CBD HEM A 461 -8.270 -3.853 32.334 1.00 0.00 C +HETATM 7377 NB HEM A 461 -7.707 2.817 27.318 1.00 0.00 N +HETATM 7378 CGA HEM A 461 -12.432 1.498 34.453 1.00 0.00 C +HETATM 7379 CGD HEM A 461 -8.683 -4.276 33.720 1.00 0.00 C +HETATM 7380 ND HEM A 461 -8.248 -1.001 28.815 1.00 0.00 N +HETATM 7381 CHA HEM A 461 -9.061 -0.285 31.049 1.00 0.00 C +HETATM 7382 CHB HEM A 461 -8.796 4.146 29.062 1.00 0.00 C +HETATM 7383 CHC HEM A 461 -6.514 2.210 25.269 1.00 0.00 C +HETATM 7384 CHD HEM A 461 -7.556 -2.278 26.819 1.00 0.00 C +HETATM 7385 CMA HEM A 461 -10.101 4.558 31.924 1.00 0.00 C +HETATM 7386 CMB HEM A 461 -8.027 6.590 27.236 1.00 0.00 C +HETATM 7387 CMC HEM A 461 -5.100 0.308 23.220 1.00 0.00 C +HETATM 7388 CMD HEM A 461 -8.469 -4.804 28.640 1.00 0.00 C +HETATM 7389 C1A HEM A 461 -9.160 1.075 30.862 1.00 0.00 C +HETATM 7390 C1B HEM A 461 -8.127 4.016 27.865 1.00 0.00 C +HETATM 7391 C1C HEM A 461 -6.578 0.843 25.370 1.00 0.00 C +HETATM 7392 C1D HEM A 461 -8.058 -2.188 28.108 1.00 0.00 C +HETATM 7393 O1A HEM A 461 -13.665 1.258 34.532 1.00 0.00 O +HETATM 7394 O1D HEM A 461 -8.276 -5.386 34.159 1.00 0.00 O +HETATM 7395 C2A HEM A 461 -9.705 2.025 31.814 1.00 0.00 C +HETATM 7396 C2B HEM A 461 -7.732 5.095 26.975 1.00 0.00 C +HETATM 7397 C2C HEM A 461 -5.946 -0.072 24.455 1.00 0.00 C +HETATM 7398 C2D HEM A 461 -8.472 -3.293 28.959 1.00 0.00 C +HETATM 7399 O2A HEM A 461 -11.734 1.798 35.455 1.00 0.00 O +HETATM 7400 O2D HEM A 461 -9.429 -3.506 34.379 1.00 0.00 O +HETATM 7401 C3A HEM A 461 -9.631 3.244 31.268 1.00 0.00 C +HETATM 7402 C3B HEM A 461 -7.109 4.543 25.920 1.00 0.00 C +HETATM 7403 C3C HEM A 461 -6.207 -1.310 24.856 1.00 0.00 C +HETATM 7404 C3D HEM A 461 -8.940 -2.648 30.271 1.00 0.00 C +HETATM 7405 C4A HEM A 461 -9.036 3.117 29.950 1.00 0.00 C +HETATM 7406 C4B HEM A 461 -7.075 3.114 26.131 1.00 0.00 C +HETATM 7407 C4C HEM A 461 -7.035 -1.240 26.060 1.00 0.00 C +HETATM 7408 C4D HEM A 461 -8.762 -1.230 30.091 1.00 0.00 C +HETATM 7409 NC HEM A 461 -7.236 0.103 26.337 1.00 0.00 N +HETATM 7410 HAA1 HEM A 461 -10.107 2.423 33.822 1.00 0.00 H +HETATM 7411 HAA2 HEM A 461 -9.822 0.910 33.573 1.00 0.00 H +HETATM 7412 HAB HEM A 461 -6.300 4.644 23.901 1.00 0.00 H +HETATM 7413 HAC HEM A 461 -5.188 -2.386 23.252 1.00 0.00 H +HETATM 7414 HAD1 HEM A 461 -10.061 -4.078 31.304 1.00 0.00 H +HETATM 7415 HAD2 HEM A 461 -9.994 -2.723 32.074 1.00 0.00 H +HETATM 7416 HBA1 HEM A 461 -11.919 0.550 32.711 1.00 0.00 H +HETATM 7417 HBA2 HEM A 461 -12.172 2.074 32.504 1.00 0.00 H +HETATM 7418 HBB1 HEM A 461 -5.710 6.839 23.795 1.00 0.00 H +HETATM 7419 HBB2 HEM A 461 -6.260 7.076 25.365 1.00 0.00 H +HETATM 7420 HBC1 HEM A 461 -5.478 -4.513 24.024 1.00 0.00 H +HETATM 7421 HBC2 HEM A 461 -6.304 -3.920 25.362 1.00 0.00 H +HETATM 7422 HBD1 HEM A 461 -7.596 -3.157 32.391 1.00 0.00 H +HETATM 7423 HBD2 HEM A 461 -7.865 -4.602 31.870 1.00 0.00 H +HETATM 7424 HHA HEM A 461 -9.211 -0.599 31.911 1.00 0.00 H +HETATM 7425 HHB HEM A 461 -9.110 4.991 29.289 1.00 0.00 H +HETATM 7426 HHC HEM A 461 -6.044 2.556 24.545 1.00 0.00 H +HETATM 7427 HHD HEM A 461 -7.570 -3.119 26.423 1.00 0.00 H +HETATM 7428 HMA1 HEM A 461 -10.841 4.374 32.523 1.00 0.00 H +HETATM 7429 HMA2 HEM A 461 -10.389 5.178 31.236 1.00 0.00 H +HETATM 7430 HMA3 HEM A 461 -9.369 4.949 32.426 1.00 0.00 H +HETATM 7431 HMB1 HEM A 461 -8.849 6.674 27.745 1.00 0.00 H +HETATM 7432 HMB2 HEM A 461 -8.122 7.054 26.389 1.00 0.00 H +HETATM 7433 HMB3 HEM A 461 -7.295 6.982 27.738 1.00 0.00 H +HETATM 7434 HMC1 HEM A 461 -4.433 -0.378 23.061 1.00 0.00 H +HETATM 7435 HMC2 HEM A 461 -4.658 1.157 23.379 1.00 0.00 H +HETATM 7436 HMC3 HEM A 461 -5.677 0.384 22.444 1.00 0.00 H +HETATM 7437 HMD1 HEM A 461 -8.332 -5.307 29.458 1.00 0.00 H +HETATM 7438 HMD2 HEM A 461 -7.754 -5.002 28.015 1.00 0.00 H +HETATM 7439 HMD3 HEM A 461 -9.320 -5.053 28.246 1.00 0.00 H +HETATM 7440 FE FE A 462 -7.890 0.888 28.105 1.00 0.00 FE +END diff --git a/examples/parmfit/P450_work/P450_metal_site.mol2 b/examples/parmfit/P450_work/P450_metal_site.mol2 new file mode 100644 index 00000000..7cde2295 --- /dev/null +++ b/examples/parmfit/P450_work/P450_metal_site.mol2 @@ -0,0 +1,184 @@ +@MOLECULE +P450_metal_site + 83 90 1 0 0 +SMALL +USER_CHARGES + + +@ATOM + 1 N -6.0916 0.7479 32.8789 N 1 CYM -0.415700 + 2 CA -5.7862 0.3088 31.5274 CX 1 CYM -0.035100 + 3 C -4.6267 -0.6971 31.5209 C 1 CYM 0.597300 + 4 O -3.5027 -0.3786 31.8730 O 1 CYM -0.567900 + 5 CB -5.4000 1.5331 30.7049 CT 1 CYM -0.010481 + 6 SG -5.2452 1.1714 28.9278 Y1 1 CYM -0.325996 + 7 H -6.4628 1.6786 32.9812 H 1 CYM 0.264369 + 8 HA -6.6616 -0.1637 31.0775 H1 1 CYM 0.091382 + 9 HB3 -6.1386 2.3243 30.8567 H1 1 CYM 0.054677 + 10 HB2 -4.4292 1.8899 31.0519 H1 1 CYM 0.054677 + 11 CAA -10.2856 1.6607 33.1670 c3 1 HEM -0.127441 + 12 CAB -6.8406 5.2213 24.6279 ce 1 HEM -0.104724 + 13 CAC -5.9531 -2.5876 24.1555 ce 1 HEM -0.112167 + 14 CAD -9.1536 -3.4508 31.4180 c3 1 HEM -0.072972 + 15 NA -8.6668 1.7221 29.7633 Y2 1 HEM -0.126273 + 16 CBA -11.8059 1.8964 33.2120 c3 1 HEM 0.000010 + 17 CBB -6.3028 6.4387 24.5715 c2 1 HEM -0.358743 + 18 CBC -5.2717 -3.5665 24.7447 c2 1 HEM -0.348192 + 19 CBD -7.9698 -4.0859 32.1700 c3 1 HEM -0.012777 + 20 NB -7.7774 2.7899 27.2474 Y3 1 HEM -0.180159 + 21 CGA -12.2488 3.1344 34.0603 c 1 HEM 0.657559 + 22 CGD -8.4001 -5.3975 32.8789 c 1 HEM 0.630622 + 23 ND -8.1559 -0.8791 28.8516 Y4 1 HEM -0.140285 + 24 CHA -9.1772 -0.3139 30.9953 ce 1 HEM -0.112802 + 25 CHB -8.5868 4.0862 29.1566 ce 1 HEM -0.115037 + 26 CHC -6.8746 2.1919 25.0655 cf 1 HEM -0.125897 + 27 CHD -7.2485 -2.2071 27.0045 ce 1 HEM -0.118298 + 28 CMA -9.8598 4.5686 31.8899 c3 1 HEM -0.161161 + 29 CMB -8.0752 6.5044 27.3411 c3 1 HEM -0.156763 + 30 CMC -5.8309 0.2995 22.8806 c3 1 HEM -0.180435 + 31 CMD -7.9225 -4.6196 28.7970 c3 1 HEM -0.267941 + 32 C1A -9.1568 1.0613 30.8567 cc 1 HEM 0.000749 + 33 C1B -8.0716 3.9645 27.8619 cc 1 HEM 0.009522 + 34 C1C -6.8226 0.8197 25.2254 cd 1 HEM 0.002432 + 35 C1D -7.8097 -2.0668 28.2491 cc 1 HEM -0.089299 + 36 O1A -13.4606 3.4099 33.9711 o 1 HEM -0.708408 + 37 O1D -7.6161 -6.3650 32.7562 o 1 HEM -0.716587 + 38 C2A -9.6633 2.0044 31.8511 cc 1 HEM -0.014867 + 39 C2B -7.8020 5.0773 26.9945 cc 1 HEM 0.058372 + 40 C2C -6.3489 -0.0952 24.2272 cd 1 HEM 0.026224 + 41 C2D -8.1457 -3.1780 29.1110 cc 1 HEM 0.147896 + 42 O2A -11.3628 3.7082 34.7358 o 1 HEM -0.694836 + 43 O2D -9.4989 -5.3432 33.4713 o 1 HEM -0.696396 + 44 C3A -9.4863 3.2411 31.3187 cd 1 HEM 0.053209 + 45 C3B -7.3090 4.5437 25.8310 cc 1 HEM -0.027432 + 46 C3C -6.4018 -1.3434 24.7857 cc 1 HEM -0.022444 + 47 C3D -8.6976 -2.6605 30.2379 cd 1 HEM -0.067550 + 48 C4A -8.8775 3.0588 30.0158 cd 1 HEM -0.009587 + 49 C4B -7.3118 3.1125 26.0042 cc 1 HEM -0.012319 + 50 C4C -6.9439 -1.1746 26.1154 cd 1 HEM 0.015823 + 51 C4D -8.6999 -1.2161 30.0585 cd 1 HEM 0.003386 + 52 NC -7.1807 0.1386 26.3622 Y5 1 HEM -0.101255 + 53 HAA1 -9.8719 2.3174 33.9399 hc 1 HEM 0.056058 + 54 HAA2 -10.0360 0.6335 33.4410 hc 1 HEM 0.056058 + 55 HAB -6.9239 4.6606 23.7013 ha 1 HEM 0.115221 + 56 HAC -6.1817 -2.6918 23.0979 ha 1 HEM 0.114993 + 57 HAD1 -9.8029 -4.2555 31.0646 hc 1 HEM 0.042998 + 58 HAD2 -9.7672 -2.8644 32.1001 hc 1 HEM 0.042998 + 59 HBA1 -12.3120 1.0283 33.6397 hc 1 HEM -0.013139 + 60 HBA2 -12.2172 2.0273 32.2089 hc 1 HEM -0.013139 + 61 HBB1 -5.9847 6.8598 23.6273 ha 1 HEM 0.136149 + 62 HBB2 -6.1409 7.0365 25.4588 ha 1 HEM 0.136149 + 63 HBC1 -4.9707 -4.4428 24.1853 ha 1 HEM 0.145948 + 64 HBC2 -4.9781 -3.5161 25.7853 ha 1 HEM 0.145948 + 65 HBD1 -7.5733 -3.3857 32.9102 hc 1 HEM 0.008758 + 66 HBD2 -7.1582 -4.3200 31.4764 hc 1 HEM 0.008758 + 67 HHA -9.5848 -0.7218 31.9091 ha 1 HEM 0.155961 + 68 HHB -8.8000 5.0850 29.5137 ha 1 HEM 0.104388 + 69 HHC -6.5282 2.5759 24.1155 ha 1 HEM 0.120576 + 70 HHD -7.0533 -3.2172 26.6763 ha 1 HEM 0.118023 + 71 HMA1 -10.2121 4.4753 32.9180 hc 1 HEM 0.057506 + 72 HMA2 -10.6619 5.0273 31.3037 hc 1 HEM 0.057506 + 73 HMA3 -9.0067 5.2533 31.8635 hc 1 HEM 0.057506 + 74 HMB1 -9.0324 6.6033 27.8553 hc 1 HEM 0.054888 + 75 HMB2 -8.1095 7.1254 26.4476 hc 1 HEM 0.054888 + 76 HMB3 -7.3074 6.9125 28.0042 hc 1 HEM 0.054888 + 77 HMC1 -5.3081 -0.5240 22.3947 hc 1 HEM 0.058448 + 78 HMC2 -5.1261 1.1294 22.9650 hc 1 HEM 0.058448 + 79 HMC3 -6.6334 0.6272 22.2146 hc 1 HEM 0.058448 + 80 HMD1 -8.3551 -5.2564 29.5676 hc 1 HEM 0.083944 + 81 HMD2 -6.8566 -4.8579 28.7461 hc 1 HEM 0.083944 + 82 HMD3 -8.3686 -4.8850 27.8354 hc 1 HEM 0.083944 + 83 FE -7.4500 0.9743 28.2618 M1 1 FE 0.422951 +@BOND + 1 1 2 1 + 2 1 7 1 + 3 2 3 1 + 4 2 5 1 + 5 2 8 1 + 6 3 4 1 + 7 5 6 1 + 8 5 9 1 + 9 5 10 1 + 10 6 83 1 + 11 11 16 1 + 12 11 38 1 + 13 11 53 1 + 14 11 54 1 + 15 12 17 1 + 16 12 45 1 + 17 12 55 1 + 18 13 18 1 + 19 13 46 1 + 20 13 56 1 + 21 14 19 1 + 22 14 47 1 + 23 14 57 1 + 24 14 58 1 + 25 15 32 1 + 26 15 48 1 + 27 15 83 1 + 28 16 21 1 + 29 16 59 1 + 30 16 60 1 + 31 17 61 1 + 32 17 62 1 + 33 18 63 1 + 34 18 64 1 + 35 19 22 1 + 36 19 65 1 + 37 19 66 1 + 38 20 33 1 + 39 20 49 1 + 40 20 83 1 + 41 21 36 1 + 42 21 42 1 + 43 22 37 1 + 44 22 43 1 + 45 23 35 1 + 46 23 51 1 + 47 23 83 1 + 48 24 32 1 + 49 24 51 1 + 50 24 67 1 + 51 25 33 1 + 52 25 48 1 + 53 25 68 1 + 54 26 34 1 + 55 26 49 1 + 56 26 69 1 + 57 27 35 1 + 58 27 50 1 + 59 27 70 1 + 60 28 44 1 + 61 28 71 1 + 62 28 72 1 + 63 28 73 1 + 64 29 39 1 + 65 29 74 1 + 66 29 75 1 + 67 29 76 1 + 68 30 40 1 + 69 30 77 1 + 70 30 78 1 + 71 30 79 1 + 72 31 41 1 + 73 31 80 1 + 74 31 81 1 + 75 31 82 1 + 76 32 38 1 + 77 33 39 1 + 78 34 40 1 + 79 34 52 1 + 80 35 41 1 + 81 38 44 1 + 82 39 45 1 + 83 40 46 1 + 84 41 47 1 + 85 44 48 1 + 86 45 49 1 + 87 46 50 1 + 88 47 51 1 + 89 50 52 1 + 90 52 83 1 +@SUBSTRUCTURE + 1 P450_metal_site 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/parmfit/P450_work/P450_metal_site_opt.pdb b/examples/parmfit/P450_work/P450_metal_site_opt.pdb new file mode 100644 index 00000000..d065c945 --- /dev/null +++ b/examples/parmfit/P450_work/P450_metal_site_opt.pdb @@ -0,0 +1,85 @@ +ATOM 6395 N CYM A 400 -6.092 0.748 32.879 1.00 0.00 N +ATOM 6396 CA CYM A 400 -5.786 0.309 31.527 1.00 0.00 C +ATOM 6397 C CYM A 400 -4.627 -0.697 31.521 1.00 0.00 C +ATOM 6398 O CYM A 400 -3.503 -0.379 31.873 1.00 0.00 O +ATOM 6399 CB CYM A 400 -5.400 1.533 30.705 1.00 0.00 C +ATOM 6400 SG CYM A 400 -5.245 1.171 28.928 1.00 0.00 S +ATOM 6401 H CYM A 400 -6.463 1.679 32.981 1.00 0.00 H +ATOM 6402 HA CYM A 400 -6.662 -0.164 31.077 1.00 0.00 H +ATOM 6403 HB3 CYM A 400 -6.139 2.324 30.857 1.00 0.00 H +ATOM 6404 HB2 CYM A 400 -4.429 1.890 31.052 1.00 0.00 H +TER +HETATM 7368 CAA HEM A 461 -10.286 1.661 33.167 1.00 0.00 C +HETATM 7369 CAB HEM A 461 -6.841 5.221 24.628 1.00 0.00 C +HETATM 7370 CAC HEM A 461 -5.953 -2.588 24.155 1.00 0.00 C +HETATM 7371 CAD HEM A 461 -9.154 -3.451 31.418 1.00 0.00 C +HETATM 7372 NA HEM A 461 -8.667 1.722 29.763 1.00 0.00 N +HETATM 7373 CBA HEM A 461 -11.806 1.896 33.212 1.00 0.00 C +HETATM 7374 CBB HEM A 461 -6.303 6.439 24.572 1.00 0.00 C +HETATM 7375 CBC HEM A 461 -5.272 -3.566 24.745 1.00 0.00 C +HETATM 7376 CBD HEM A 461 -7.970 -4.086 32.170 1.00 0.00 C +HETATM 7377 NB HEM A 461 -7.777 2.790 27.247 1.00 0.00 N +HETATM 7378 CGA HEM A 461 -12.249 3.134 34.060 1.00 0.00 C +HETATM 7379 CGD HEM A 461 -8.400 -5.398 32.879 1.00 0.00 C +HETATM 7380 ND HEM A 461 -8.156 -0.879 28.852 1.00 0.00 N +HETATM 7381 CHA HEM A 461 -9.177 -0.314 30.995 1.00 0.00 C +HETATM 7382 CHB HEM A 461 -8.587 4.086 29.157 1.00 0.00 C +HETATM 7383 CHC HEM A 461 -6.875 2.192 25.066 1.00 0.00 C +HETATM 7384 CHD HEM A 461 -7.249 -2.207 27.004 1.00 0.00 C +HETATM 7385 CMA HEM A 461 -9.860 4.569 31.890 1.00 0.00 C +HETATM 7386 CMB HEM A 461 -8.075 6.504 27.341 1.00 0.00 C +HETATM 7387 CMC HEM A 461 -5.831 0.299 22.881 1.00 0.00 C +HETATM 7388 CMD HEM A 461 -7.923 -4.620 28.797 1.00 0.00 C +HETATM 7389 C1A HEM A 461 -9.157 1.061 30.857 1.00 0.00 C +HETATM 7390 C1B HEM A 461 -8.072 3.965 27.862 1.00 0.00 C +HETATM 7391 C1C HEM A 461 -6.823 0.820 25.225 1.00 0.00 C +HETATM 7392 C1D HEM A 461 -7.810 -2.067 28.249 1.00 0.00 C +HETATM 7393 O1A HEM A 461 -13.461 3.410 33.971 1.00 0.00 O +HETATM 7394 O1D HEM A 461 -7.616 -6.365 32.756 1.00 0.00 O +HETATM 7395 C2A HEM A 461 -9.663 2.004 31.851 1.00 0.00 C +HETATM 7396 C2B HEM A 461 -7.802 5.077 26.994 1.00 0.00 C +HETATM 7397 C2C HEM A 461 -6.349 -0.095 24.227 1.00 0.00 C +HETATM 7398 C2D HEM A 461 -8.146 -3.178 29.111 1.00 0.00 C +HETATM 7399 O2A HEM A 461 -11.363 3.708 34.736 1.00 0.00 O +HETATM 7400 O2D HEM A 461 -9.499 -5.343 33.471 1.00 0.00 O +HETATM 7401 C3A HEM A 461 -9.486 3.241 31.319 1.00 0.00 C +HETATM 7402 C3B HEM A 461 -7.309 4.544 25.831 1.00 0.00 C +HETATM 7403 C3C HEM A 461 -6.402 -1.343 24.786 1.00 0.00 C +HETATM 7404 C3D HEM A 461 -8.698 -2.660 30.238 1.00 0.00 C +HETATM 7405 C4A HEM A 461 -8.878 3.059 30.016 1.00 0.00 C +HETATM 7406 C4B HEM A 461 -7.312 3.113 26.004 1.00 0.00 C +HETATM 7407 C4C HEM A 461 -6.944 -1.175 26.115 1.00 0.00 C +HETATM 7408 C4D HEM A 461 -8.700 -1.216 30.058 1.00 0.00 C +HETATM 7409 NC HEM A 461 -7.181 0.139 26.362 1.00 0.00 N +HETATM 7410 HAA1 HEM A 461 -9.872 2.317 33.940 1.00 0.00 H +HETATM 7411 HAA2 HEM A 461 -10.036 0.633 33.441 1.00 0.00 H +HETATM 7412 HAB HEM A 461 -6.924 4.661 23.701 1.00 0.00 H +HETATM 7413 HAC HEM A 461 -6.182 -2.692 23.098 1.00 0.00 H +HETATM 7414 HAD1 HEM A 461 -9.803 -4.255 31.065 1.00 0.00 H +HETATM 7415 HAD2 HEM A 461 -9.767 -2.864 32.100 1.00 0.00 H +HETATM 7416 HBA1 HEM A 461 -12.312 1.028 33.640 1.00 0.00 H +HETATM 7417 HBA2 HEM A 461 -12.217 2.027 32.209 1.00 0.00 H +HETATM 7418 HBB1 HEM A 461 -5.985 6.860 23.627 1.00 0.00 H +HETATM 7419 HBB2 HEM A 461 -6.141 7.036 25.459 1.00 0.00 H +HETATM 7420 HBC1 HEM A 461 -4.971 -4.443 24.185 1.00 0.00 H +HETATM 7421 HBC2 HEM A 461 -4.978 -3.516 25.785 1.00 0.00 H +HETATM 7422 HBD1 HEM A 461 -7.573 -3.386 32.910 1.00 0.00 H +HETATM 7423 HBD2 HEM A 461 -7.158 -4.320 31.476 1.00 0.00 H +HETATM 7424 HHA HEM A 461 -9.585 -0.722 31.909 1.00 0.00 H +HETATM 7425 HHB HEM A 461 -8.800 5.085 29.514 1.00 0.00 H +HETATM 7426 HHC HEM A 461 -6.528 2.576 24.115 1.00 0.00 H +HETATM 7427 HHD HEM A 461 -7.053 -3.217 26.676 1.00 0.00 H +HETATM 7428 HMA1 HEM A 461 -10.212 4.475 32.918 1.00 0.00 H +HETATM 7429 HMA2 HEM A 461 -10.662 5.027 31.304 1.00 0.00 H +HETATM 7430 HMA3 HEM A 461 -9.007 5.253 31.864 1.00 0.00 H +HETATM 7431 HMB1 HEM A 461 -9.032 6.603 27.855 1.00 0.00 H +HETATM 7432 HMB2 HEM A 461 -8.110 7.125 26.448 1.00 0.00 H +HETATM 7433 HMB3 HEM A 461 -7.307 6.913 28.004 1.00 0.00 H +HETATM 7434 HMC1 HEM A 461 -5.308 -0.524 22.395 1.00 0.00 H +HETATM 7435 HMC2 HEM A 461 -5.126 1.129 22.965 1.00 0.00 H +HETATM 7436 HMC3 HEM A 461 -6.633 0.627 22.215 1.00 0.00 H +HETATM 7437 HMD1 HEM A 461 -8.355 -5.256 29.568 1.00 0.00 H +HETATM 7438 HMD2 HEM A 461 -6.857 -4.858 28.746 1.00 0.00 H +HETATM 7439 HMD3 HEM A 461 -8.369 -4.885 27.835 1.00 0.00 H +HETATM 7440 FE FE A 462 -7.450 0.974 28.262 1.00 0.00 FE +END diff --git a/examples/parmfit/P450_work/P450_metal_tleap.in b/examples/parmfit/P450_work/P450_metal_tleap.in new file mode 100644 index 00000000..20ef9768 --- /dev/null +++ b/examples/parmfit/P450_work/P450_metal_tleap.in @@ -0,0 +1,32 @@ +source leaprc.protein.ff14SB +source leaprc.gaff2 +source leaprc.water.tip3p +addAtomTypes { + { "Y1" "S" "sp3" } + { "Y2" "N" "sp3" } + { "Y3" "N" "sp3" } + { "Y4" "N" "sp3" } + { "Y5" "N" "sp3" } + { "M1" "Fe" "sp3" } +} +CM1 = loadmol2 CM1.mol2 +HM1 = loadmol2 HM1.mol2 +FE1 = loadmol2 FE1.mol2 +loadamberparams frcmod.ions234lm_126_tip3p +loadamberparams P450_metal.frcmod +mol = loadpdb P450_metal_tleap.pdb +bond mol.461.NA mol.462.FE +bond mol.461.NB mol.462.FE +bond mol.461.NC mol.462.FE +bond mol.461.ND mol.462.FE +bond mol.400.SG mol.462.FE +bond mol.399.C mol.400.N +bond mol.400.C mol.401.N +savepdb mol P450_metal_tleap_dry.pdb +saveamberparm mol P450_metal_tleap_dry.prmtop P450_metal_tleap_dry.inpcrd +solvatebox mol TIP3PBOX 10.0 +addions mol Na+ 0 +addions mol Cl- 0 +savepdb mol P450_metal_tleap_solvated.pdb +saveamberparm mol P450_metal_tleap_solvated.prmtop P450_metal_tleap_solvated.inpcrd +quit diff --git a/examples/parmfit/P450_work/P450_metal_tleap.pdb b/examples/parmfit/P450_work/P450_metal_tleap.pdb new file mode 100644 index 00000000..b7bbdaed --- /dev/null +++ b/examples/parmfit/P450_work/P450_metal_tleap.pdb @@ -0,0 +1,7442 @@ +ATOM 1 N THR A 1 -15.542 19.331 59.719 1.00 0.00 N +ATOM 2 CA THR A 1 -15.658 17.971 59.210 1.00 0.00 C +ATOM 3 C THR A 1 -16.870 17.831 58.285 1.00 0.00 C +ATOM 4 O THR A 1 -16.798 18.216 57.119 1.00 0.00 O +ATOM 5 CB THR A 1 -15.729 16.945 60.366 1.00 0.00 C +ATOM 6 CG2 THR A 1 -15.560 15.509 59.862 1.00 0.00 C +ATOM 7 OG1 THR A 1 -14.686 17.229 61.305 1.00 0.00 O +ATOM 8 HA THR A 1 -14.764 17.753 58.625 1.00 0.00 H +ATOM 9 HB THR A 1 -16.677 17.037 60.896 1.00 0.00 H +ATOM 10 HG1 THR A 1 -14.699 16.553 61.988 1.00 0.00 H +ATOM 11 HG21 THR A 1 -15.755 14.813 60.678 1.00 0.00 H +ATOM 12 HG22 THR A 1 -16.243 15.297 59.047 1.00 0.00 H +ATOM 13 HG23 THR A 1 -14.541 15.358 59.502 1.00 0.00 H +ATOM 14 H1 THR A 1 -14.740 19.388 60.332 1.00 0.00 H +ATOM 15 H2 THR A 1 -15.425 19.970 58.945 1.00 0.00 H +ATOM 16 H3 THR A 1 -16.376 19.577 60.234 1.00 0.00 H +ATOM 17 N ILE A 2 -17.987 17.319 58.794 1.00 0.00 N +ATOM 18 CA ILE A 2 -19.025 16.799 57.906 1.00 0.00 C +ATOM 19 C ILE A 2 -20.053 17.829 57.421 1.00 0.00 C +ATOM 20 O ILE A 2 -20.459 18.733 58.153 1.00 0.00 O +ATOM 21 CB ILE A 2 -19.742 15.610 58.579 1.00 0.00 C +ATOM 22 CG1 ILE A 2 -19.073 14.322 58.096 1.00 0.00 C +ATOM 23 CG2 ILE A 2 -21.239 15.611 58.289 1.00 0.00 C +ATOM 24 CD1 ILE A 2 -19.708 13.108 58.581 1.00 0.00 C +ATOM 25 H ILE A 2 -18.040 17.070 59.770 1.00 0.00 H +ATOM 26 HA ILE A 2 -18.533 16.421 57.016 1.00 0.00 H +ATOM 27 HB ILE A 2 -19.626 15.683 59.663 1.00 0.00 H +ATOM 28 HG12 ILE A 2 -19.059 14.295 57.013 1.00 0.00 H +ATOM 29 HG13 ILE A 2 -18.041 14.310 58.433 1.00 0.00 H +ATOM 30 HG21 ILE A 2 -21.724 14.801 58.833 1.00 0.00 H +ATOM 31 HG22 ILE A 2 -21.727 16.511 58.662 1.00 0.00 H +ATOM 32 HG23 ILE A 2 -21.438 15.470 57.226 1.00 0.00 H +ATOM 33 HD11 ILE A 2 -19.107 12.249 58.284 1.00 0.00 H +ATOM 34 HD12 ILE A 2 -19.770 13.129 59.670 1.00 0.00 H +ATOM 35 HD13 ILE A 2 -20.702 12.991 58.165 1.00 0.00 H +ATOM 36 N LYS A 3 -20.434 17.688 56.153 1.00 0.00 N +ATOM 37 CA LYS A 3 -21.415 18.557 55.516 1.00 0.00 C +ATOM 38 C LYS A 3 -22.186 17.787 54.443 1.00 0.00 C +ATOM 39 O LYS A 3 -21.776 16.702 54.030 1.00 0.00 O +ATOM 40 CB LYS A 3 -20.725 19.784 54.922 1.00 0.00 C +ATOM 41 CG LYS A 3 -19.758 19.462 53.805 1.00 0.00 C +ATOM 42 CD LYS A 3 -18.823 20.628 53.524 1.00 0.00 C +ATOM 43 CE LYS A 3 -17.918 20.904 54.721 1.00 0.00 C +ATOM 44 NZ LYS A 3 -16.860 21.913 54.421 1.00 0.00 N +ATOM 45 H LYS A 3 -20.062 16.927 55.601 1.00 0.00 H +ATOM 46 HA LYS A 3 -22.134 18.895 56.263 1.00 0.00 H +ATOM 47 HB2 LYS A 3 -21.482 20.470 54.540 1.00 0.00 H +ATOM 48 HB3 LYS A 3 -20.223 20.288 55.745 1.00 0.00 H +ATOM 49 HG2 LYS A 3 -19.174 18.595 54.084 1.00 0.00 H +ATOM 50 HG3 LYS A 3 -20.317 19.225 52.899 1.00 0.00 H +ATOM 51 HD2 LYS A 3 -18.203 20.368 52.664 1.00 0.00 H +ATOM 52 HD3 LYS A 3 -19.403 21.520 53.281 1.00 0.00 H +ATOM 53 HE2 LYS A 3 -18.520 21.270 55.552 1.00 0.00 H +ATOM 54 HE3 LYS A 3 -17.442 19.971 55.022 1.00 0.00 H +ATOM 55 HZ1 LYS A 3 -17.277 22.773 54.096 1.00 0.00 H +ATOM 56 HZ2 LYS A 3 -16.300 22.083 55.243 1.00 0.00 H +ATOM 57 HZ3 LYS A 3 -16.247 21.546 53.701 1.00 0.00 H +ATOM 58 N GLU A 4 -23.308 18.341 54.001 1.00 0.00 N +ATOM 59 CA GLU A 4 -24.178 17.628 53.074 1.00 0.00 C +ATOM 60 C GLU A 4 -23.823 17.914 51.619 1.00 0.00 C +ATOM 61 O GLU A 4 -23.177 18.914 51.300 1.00 0.00 O +ATOM 62 CB GLU A 4 -25.642 17.976 53.341 1.00 0.00 C +ATOM 63 CG GLU A 4 -26.060 19.338 52.827 1.00 0.00 C +ATOM 64 CD GLU A 4 -27.508 19.654 53.140 1.00 0.00 C +ATOM 65 OE1 GLU A 4 -28.076 19.014 54.051 1.00 0.00 O +ATOM 66 OE2 GLU A 4 -28.079 20.538 52.469 1.00 0.00 O +ATOM 67 H GLU A 4 -23.605 19.242 54.345 1.00 0.00 H +ATOM 68 HA GLU A 4 -24.076 16.556 53.247 1.00 0.00 H +ATOM 69 HB2 GLU A 4 -26.268 17.225 52.857 1.00 0.00 H +ATOM 70 HB3 GLU A 4 -25.818 17.918 54.416 1.00 0.00 H +ATOM 71 HG2 GLU A 4 -25.429 20.104 53.281 1.00 0.00 H +ATOM 72 HG3 GLU A 4 -25.936 19.381 51.744 1.00 0.00 H +ATOM 73 N MET A 5 -24.264 17.022 50.741 1.00 0.00 N +ATOM 74 CA MET A 5 -23.872 17.045 49.341 1.00 0.00 C +ATOM 75 C MET A 5 -24.902 17.759 48.474 1.00 0.00 C +ATOM 76 O MET A 5 -26.101 17.489 48.581 1.00 0.00 O +ATOM 77 CB MET A 5 -23.669 15.614 48.847 1.00 0.00 C +ATOM 78 CG MET A 5 -22.959 15.485 47.520 1.00 0.00 C +ATOM 79 SD MET A 5 -22.738 13.748 47.087 1.00 0.00 S +ATOM 80 CE MET A 5 -21.987 13.100 48.577 1.00 0.00 C +ATOM 81 H MET A 5 -24.841 16.258 51.059 1.00 0.00 H +ATOM 82 HA MET A 5 -22.902 17.533 49.288 1.00 0.00 H +ATOM 83 HB2 MET A 5 -23.074 15.124 49.615 1.00 0.00 H +ATOM 84 HB3 MET A 5 -24.634 15.108 48.789 1.00 0.00 H +ATOM 85 HG2 MET A 5 -23.542 15.974 46.742 1.00 0.00 H +ATOM 86 HG3 MET A 5 -21.981 15.962 47.587 1.00 0.00 H +ATOM 87 HE1 MET A 5 -21.553 12.123 48.363 1.00 0.00 H +ATOM 88 HE2 MET A 5 -21.199 13.772 48.917 1.00 0.00 H +ATOM 89 HE3 MET A 5 -22.738 12.984 49.358 1.00 0.00 H +ATOM 90 N PRO A 6 -24.440 18.678 47.613 1.00 0.00 N +ATOM 91 CA PRO A 6 -25.343 19.351 46.671 1.00 0.00 C +ATOM 92 C PRO A 6 -25.917 18.372 45.649 1.00 0.00 C +ATOM 93 O PRO A 6 -25.279 17.370 45.321 1.00 0.00 O +ATOM 94 CB PRO A 6 -24.444 20.392 45.996 1.00 0.00 C +ATOM 95 CG PRO A 6 -23.062 19.849 46.143 1.00 0.00 C +ATOM 96 CD PRO A 6 -23.045 19.126 47.461 1.00 0.00 C +ATOM 97 HA PRO A 6 -26.152 19.851 47.206 1.00 0.00 H +ATOM 98 HB2 PRO A 6 -24.712 20.552 44.952 1.00 0.00 H +ATOM 99 HB3 PRO A 6 -24.517 21.334 46.542 1.00 0.00 H +ATOM 100 HG2 PRO A 6 -22.910 19.133 45.339 1.00 0.00 H +ATOM 101 HG3 PRO A 6 -22.308 20.635 46.102 1.00 0.00 H +ATOM 102 HD2 PRO A 6 -22.342 18.295 47.411 1.00 0.00 H +ATOM 103 HD3 PRO A 6 -22.786 19.812 48.268 1.00 0.00 H +ATOM 104 N GLN A 7 -27.118 18.658 45.162 1.00 0.00 N +ATOM 105 CA GLN A 7 -27.777 17.782 44.207 1.00 0.00 C +ATOM 106 C GLN A 7 -28.583 18.615 43.223 1.00 0.00 C +ATOM 107 O GLN A 7 -29.384 19.454 43.630 1.00 0.00 O +ATOM 108 CB GLN A 7 -28.676 16.775 44.930 1.00 0.00 C +ATOM 109 CG GLN A 7 -29.359 15.769 44.018 1.00 0.00 C +ATOM 110 CD GLN A 7 -30.271 14.819 44.772 1.00 0.00 C +ATOM 111 NE2 GLN A 7 -30.837 13.852 44.059 1.00 0.00 N +ATOM 112 OE1 GLN A 7 -30.467 14.953 45.981 1.00 0.00 O +ATOM 113 H GLN A 7 -27.609 19.484 45.473 1.00 0.00 H +ATOM 114 HA GLN A 7 -27.005 17.211 43.700 1.00 0.00 H +ATOM 115 HB2 GLN A 7 -28.078 16.239 45.666 1.00 0.00 H +ATOM 116 HB3 GLN A 7 -29.444 17.333 45.470 1.00 0.00 H +ATOM 117 HG2 GLN A 7 -29.956 16.288 43.270 1.00 0.00 H +ATOM 118 HG3 GLN A 7 -28.640 15.171 43.515 1.00 0.00 H +ATOM 119 HE21 GLN A 7 -31.468 13.204 44.511 1.00 0.00 H +ATOM 120 HE22 GLN A 7 -30.636 13.772 43.072 1.00 0.00 H +ATOM 121 N PRO A 8 -28.368 18.388 41.919 1.00 0.00 N +ATOM 122 CA PRO A 8 -29.053 19.141 40.863 1.00 0.00 C +ATOM 123 C PRO A 8 -30.558 18.891 40.844 1.00 0.00 C +ATOM 124 O PRO A 8 -31.056 18.068 41.615 1.00 0.00 O +ATOM 125 CB PRO A 8 -28.397 18.621 39.581 1.00 0.00 C +ATOM 126 CG PRO A 8 -27.893 17.262 39.939 1.00 0.00 C +ATOM 127 CD PRO A 8 -27.458 17.368 41.368 1.00 0.00 C +ATOM 128 HA PRO A 8 -28.860 20.209 40.969 1.00 0.00 H +ATOM 129 HB2 PRO A 8 -29.078 18.602 38.738 1.00 0.00 H +ATOM 130 HB3 PRO A 8 -27.547 19.259 39.335 1.00 0.00 H +ATOM 131 HG2 PRO A 8 -28.704 16.541 39.859 1.00 0.00 H +ATOM 132 HG3 PRO A 8 -27.068 16.957 39.296 1.00 0.00 H +ATOM 133 HD2 PRO A 8 -27.630 16.420 41.849 1.00 0.00 H +ATOM 134 HD3 PRO A 8 -26.419 17.686 41.443 1.00 0.00 H +ATOM 135 N LYS A 9 -31.259 19.597 39.960 1.00 0.00 N +ATOM 136 CA LYS A 9 -32.718 19.549 39.872 1.00 0.00 C +ATOM 137 C LYS A 9 -33.273 18.127 39.813 1.00 0.00 C +ATOM 138 O LYS A 9 -32.773 17.283 39.067 1.00 0.00 O +ATOM 139 CB LYS A 9 -33.191 20.334 38.645 1.00 0.00 C +ATOM 140 CG LYS A 9 -34.701 20.387 38.468 1.00 0.00 C +ATOM 141 CD LYS A 9 -35.335 21.347 39.454 1.00 0.00 C +ATOM 142 CE LYS A 9 -36.828 21.470 39.218 1.00 0.00 C +ATOM 143 NZ LYS A 9 -37.438 22.514 40.092 1.00 0.00 N +ATOM 144 H LYS A 9 -30.772 20.239 39.352 1.00 0.00 H +ATOM 145 HA LYS A 9 -33.109 20.035 40.767 1.00 0.00 H +ATOM 146 HB2 LYS A 9 -32.795 21.350 38.689 1.00 0.00 H +ATOM 147 HB3 LYS A 9 -32.771 19.859 37.758 1.00 0.00 H +ATOM 148 HG2 LYS A 9 -34.902 20.762 37.464 1.00 0.00 H +ATOM 149 HG3 LYS A 9 -35.155 19.400 38.548 1.00 0.00 H +ATOM 150 HD2 LYS A 9 -35.169 20.994 40.472 1.00 0.00 H +ATOM 151 HD3 LYS A 9 -34.877 22.331 39.340 1.00 0.00 H +ATOM 152 HE2 LYS A 9 -37.003 21.731 38.173 1.00 0.00 H +ATOM 153 HE3 LYS A 9 -37.298 20.505 39.419 1.00 0.00 H +ATOM 154 HZ1 LYS A 9 -37.040 23.418 39.878 1.00 0.00 H +ATOM 155 HZ2 LYS A 9 -38.436 22.554 39.934 1.00 0.00 H +ATOM 156 HZ3 LYS A 9 -37.265 22.289 41.062 1.00 0.00 H +ATOM 157 N THR A 10 -34.303 17.869 40.613 1.00 0.00 N +ATOM 158 CA THR A 10 -34.988 16.583 40.582 1.00 0.00 C +ATOM 159 C THR A 10 -36.386 16.731 39.995 1.00 0.00 C +ATOM 160 O THR A 10 -37.030 17.771 40.138 1.00 0.00 O +ATOM 161 CB THR A 10 -35.086 15.953 41.979 1.00 0.00 C +ATOM 162 CG2 THR A 10 -33.709 15.548 42.470 1.00 0.00 C +ATOM 163 OG1 THR A 10 -35.656 16.899 42.891 1.00 0.00 O +ATOM 164 H THR A 10 -34.671 18.591 41.213 1.00 0.00 H +ATOM 165 HA THR A 10 -34.422 15.899 39.966 1.00 0.00 H +ATOM 166 HB THR A 10 -35.720 15.068 41.934 1.00 0.00 H +ATOM 167 HG1 THR A 10 -34.977 17.536 43.128 1.00 0.00 H +ATOM 168 HG21 THR A 10 -33.796 15.103 43.462 1.00 0.00 H +ATOM 169 HG22 THR A 10 -33.284 14.803 41.798 1.00 0.00 H +ATOM 170 HG23 THR A 10 -33.044 16.409 42.530 1.00 0.00 H +ATOM 171 N PHE A 11 -36.846 15.677 39.331 1.00 0.00 N +ATOM 172 CA PHE A 11 -38.119 15.705 38.626 1.00 0.00 C +ATOM 173 C PHE A 11 -39.023 14.576 39.104 1.00 0.00 C +ATOM 174 O PHE A 11 -39.326 13.648 38.351 1.00 0.00 O +ATOM 175 CB PHE A 11 -37.896 15.603 37.114 1.00 0.00 C +ATOM 176 CG PHE A 11 -36.972 16.658 36.562 1.00 0.00 C +ATOM 177 CD1 PHE A 11 -35.594 16.486 36.604 1.00 0.00 C +ATOM 178 CD2 PHE A 11 -37.480 17.817 35.998 1.00 0.00 C +ATOM 179 CE1 PHE A 11 -34.742 17.453 36.100 1.00 0.00 C +ATOM 180 CE2 PHE A 11 -36.634 18.786 35.491 1.00 0.00 C +ATOM 181 CZ PHE A 11 -35.263 18.603 35.541 1.00 0.00 C +ATOM 182 H PHE A 11 -36.306 14.829 39.294 1.00 0.00 H +ATOM 183 HA PHE A 11 -38.641 16.643 38.818 1.00 0.00 H +ATOM 184 HB2 PHE A 11 -37.461 14.626 36.910 1.00 0.00 H +ATOM 185 HB3 PHE A 11 -38.858 15.660 36.601 1.00 0.00 H +ATOM 186 HD1 PHE A 11 -35.170 15.590 37.002 1.00 0.00 H +ATOM 187 HD2 PHE A 11 -38.549 17.973 35.958 1.00 0.00 H +ATOM 188 HE1 PHE A 11 -33.686 17.340 36.195 1.00 0.00 H +ATOM 189 HE2 PHE A 11 -37.043 19.684 35.049 1.00 0.00 H +ATOM 190 HZ PHE A 11 -34.602 19.362 35.147 1.00 0.00 H +ATOM 191 N GLY A 12 -39.448 14.660 40.361 1.00 0.00 N +ATOM 192 CA GLY A 12 -40.328 13.660 40.936 1.00 0.00 C +ATOM 193 C GLY A 12 -39.654 12.311 41.084 1.00 0.00 C +ATOM 194 O GLY A 12 -38.519 12.225 41.556 1.00 0.00 O +ATOM 195 H GLY A 12 -39.158 15.436 40.938 1.00 0.00 H +ATOM 196 HA2 GLY A 12 -40.655 13.995 41.920 1.00 0.00 H +ATOM 197 HA3 GLY A 12 -41.212 13.561 40.304 1.00 0.00 H +ATOM 198 N GLU A 13 -40.351 11.257 40.669 1.00 0.00 N +ATOM 199 CA GLU A 13 -39.845 9.895 40.813 1.00 0.00 C +ATOM 200 C GLU A 13 -38.666 9.621 39.884 1.00 0.00 C +ATOM 201 O GLU A 13 -37.885 8.698 40.119 1.00 0.00 O +ATOM 202 CB GLU A 13 -40.965 8.884 40.556 1.00 0.00 C +ATOM 203 CG GLU A 13 -41.662 8.398 41.820 1.00 0.00 C +ATOM 204 CD GLU A 13 -43.028 7.806 41.536 1.00 0.00 C +ATOM 205 OE1 GLU A 13 -43.365 7.639 40.343 1.00 0.00 O +ATOM 206 OE2 GLU A 13 -43.764 7.506 42.500 1.00 0.00 O +ATOM 207 H GLU A 13 -41.276 11.382 40.283 1.00 0.00 H +ATOM 208 HA GLU A 13 -39.486 9.758 41.834 1.00 0.00 H +ATOM 209 HB2 GLU A 13 -41.688 9.351 39.886 1.00 0.00 H +ATOM 210 HB3 GLU A 13 -40.565 8.006 40.046 1.00 0.00 H +ATOM 211 HG2 GLU A 13 -41.033 7.659 42.319 1.00 0.00 H +ATOM 212 HG3 GLU A 13 -41.795 9.246 42.495 1.00 0.00 H +ATOM 213 N LEU A 14 -38.538 10.429 38.835 1.00 0.00 N +ATOM 214 CA LEU A 14 -37.434 10.300 37.888 1.00 0.00 C +ATOM 215 C LEU A 14 -36.142 10.874 38.460 1.00 0.00 C +ATOM 216 O LEU A 14 -35.061 10.631 37.925 1.00 0.00 O +ATOM 217 CB LEU A 14 -37.774 10.995 36.567 1.00 0.00 C +ATOM 218 CG LEU A 14 -38.858 10.348 35.702 1.00 0.00 C +ATOM 219 CD1 LEU A 14 -39.109 11.184 34.459 1.00 0.00 C +ATOM 220 CD2 LEU A 14 -38.473 8.926 35.325 1.00 0.00 C +ATOM 221 H LEU A 14 -39.212 11.167 38.687 1.00 0.00 H +ATOM 222 HA LEU A 14 -37.250 9.243 37.701 1.00 0.00 H +ATOM 223 HB2 LEU A 14 -38.025 12.037 36.759 1.00 0.00 H +ATOM 224 HB3 LEU A 14 -36.875 10.970 35.966 1.00 0.00 H +ATOM 225 HG LEU A 14 -39.786 10.314 36.273 1.00 0.00 H +ATOM 226 HD11 LEU A 14 -39.937 10.758 33.891 1.00 0.00 H +ATOM 227 HD12 LEU A 14 -39.371 12.204 34.743 1.00 0.00 H +ATOM 228 HD13 LEU A 14 -38.218 11.201 33.831 1.00 0.00 H +ATOM 229 HD21 LEU A 14 -39.204 8.524 34.623 1.00 0.00 H +ATOM 230 HD22 LEU A 14 -37.489 8.910 34.859 1.00 0.00 H +ATOM 231 HD23 LEU A 14 -38.472 8.282 36.204 1.00 0.00 H +ATOM 232 N LYS A 15 -36.265 11.636 39.545 1.00 0.00 N +ATOM 233 CA LYS A 15 -35.118 12.241 40.217 1.00 0.00 C +ATOM 234 C LYS A 15 -34.318 13.116 39.251 1.00 0.00 C +ATOM 235 O LYS A 15 -34.852 14.066 38.683 1.00 0.00 O +ATOM 236 CB LYS A 15 -34.225 11.160 40.832 1.00 0.00 C +ATOM 237 CG LYS A 15 -34.944 10.212 41.790 1.00 0.00 C +ATOM 238 CD LYS A 15 -35.446 10.951 43.020 1.00 0.00 C +ATOM 239 CE LYS A 15 -36.116 10.009 44.004 1.00 0.00 C +ATOM 240 NZ LYS A 15 -36.533 10.733 45.237 1.00 0.00 N +ATOM 241 H LYS A 15 -37.182 11.787 39.943 1.00 0.00 H +ATOM 242 HA LYS A 15 -35.484 12.889 41.011 1.00 0.00 H +ATOM 243 HB2 LYS A 15 -33.799 10.532 40.054 1.00 0.00 H +ATOM 244 HB3 LYS A 15 -33.414 11.642 41.376 1.00 0.00 H +ATOM 245 HG2 LYS A 15 -35.774 9.717 41.289 1.00 0.00 H +ATOM 246 HG3 LYS A 15 -34.239 9.442 42.106 1.00 0.00 H +ATOM 247 HD2 LYS A 15 -34.611 11.451 43.505 1.00 0.00 H +ATOM 248 HD3 LYS A 15 -36.174 11.705 42.726 1.00 0.00 H +ATOM 249 HE2 LYS A 15 -36.988 9.556 43.529 1.00 0.00 H +ATOM 250 HE3 LYS A 15 -35.411 9.221 44.272 1.00 0.00 H +ATOM 251 HZ1 LYS A 15 -35.717 11.153 45.664 1.00 0.00 H +ATOM 252 HZ2 LYS A 15 -37.200 11.454 45.001 1.00 0.00 H +ATOM 253 HZ3 LYS A 15 -36.956 10.087 45.888 1.00 0.00 H +ATOM 254 N ASN A 16 -33.044 12.784 39.053 1.00 0.00 N +ATOM 255 CA ASN A 16 -32.178 13.564 38.168 1.00 0.00 C +ATOM 256 C ASN A 16 -32.152 13.068 36.718 1.00 0.00 C +ATOM 257 O ASN A 16 -31.510 13.683 35.868 1.00 0.00 O +ATOM 258 CB ASN A 16 -30.744 13.578 38.706 1.00 0.00 C +ATOM 259 CG ASN A 16 -30.629 14.258 40.050 1.00 0.00 C +ATOM 260 ND2 ASN A 16 -31.163 15.470 40.151 1.00 0.00 N +ATOM 261 OD1 ASN A 16 -30.060 13.702 40.990 1.00 0.00 O +ATOM 262 H ASN A 16 -32.649 11.980 39.519 1.00 0.00 H +ATOM 263 HA ASN A 16 -32.536 14.593 38.133 1.00 0.00 H +ATOM 264 HB2 ASN A 16 -30.323 12.579 38.747 1.00 0.00 H +ATOM 265 HB3 ASN A 16 -30.124 14.145 38.017 1.00 0.00 H +ATOM 266 HD21 ASN A 16 -31.089 15.981 41.019 1.00 0.00 H +ATOM 267 HD22 ASN A 16 -31.615 15.890 39.354 1.00 0.00 H +ATOM 268 N LEU A 17 -32.844 11.964 36.444 1.00 0.00 N +ATOM 269 CA LEU A 17 -32.784 11.309 35.132 1.00 0.00 C +ATOM 270 C LEU A 17 -33.060 12.217 33.920 1.00 0.00 C +ATOM 271 O LEU A 17 -32.351 12.116 32.918 1.00 0.00 O +ATOM 272 CB LEU A 17 -33.752 10.119 35.092 1.00 0.00 C +ATOM 273 CG LEU A 17 -33.534 9.109 33.962 1.00 0.00 C +ATOM 274 CD1 LEU A 17 -32.323 8.237 34.255 1.00 0.00 C +ATOM 275 CD2 LEU A 17 -34.777 8.261 33.727 1.00 0.00 C +ATOM 276 H LEU A 17 -33.364 11.506 37.180 1.00 0.00 H +ATOM 277 HA LEU A 17 -31.768 10.930 35.027 1.00 0.00 H +ATOM 278 HB2 LEU A 17 -33.665 9.573 36.032 1.00 0.00 H +ATOM 279 HB3 LEU A 17 -34.775 10.466 35.023 1.00 0.00 H +ATOM 280 HG LEU A 17 -33.347 9.653 33.039 1.00 0.00 H +ATOM 281 HD11 LEU A 17 -32.055 7.716 33.344 1.00 0.00 H +ATOM 282 HD12 LEU A 17 -31.466 8.833 34.569 1.00 0.00 H +ATOM 283 HD13 LEU A 17 -32.556 7.507 35.031 1.00 0.00 H +ATOM 284 HD21 LEU A 17 -34.560 7.487 32.993 1.00 0.00 H +ATOM 285 HD22 LEU A 17 -35.090 7.786 34.658 1.00 0.00 H +ATOM 286 HD23 LEU A 17 -35.584 8.888 33.349 1.00 0.00 H +ATOM 287 N PRO A 18 -34.088 13.093 33.991 1.00 0.00 N +ATOM 288 CA PRO A 18 -34.333 13.956 32.826 1.00 0.00 C +ATOM 289 C PRO A 18 -33.173 14.890 32.471 1.00 0.00 C +ATOM 290 O PRO A 18 -33.122 15.374 31.340 1.00 0.00 O +ATOM 291 CB PRO A 18 -35.560 14.768 33.251 1.00 0.00 C +ATOM 292 CG PRO A 18 -36.269 13.887 34.202 1.00 0.00 C +ATOM 293 CD PRO A 18 -35.181 13.210 34.977 1.00 0.00 C +ATOM 294 HA PRO A 18 -34.586 13.334 31.966 1.00 0.00 H +ATOM 295 HB2 PRO A 18 -35.250 15.679 33.766 1.00 0.00 H +ATOM 296 HB3 PRO A 18 -36.186 15.020 32.395 1.00 0.00 H +ATOM 297 HG2 PRO A 18 -36.951 14.449 34.827 1.00 0.00 H +ATOM 298 HG3 PRO A 18 -36.826 13.136 33.641 1.00 0.00 H +ATOM 299 HD2 PRO A 18 -34.851 13.847 35.794 1.00 0.00 H +ATOM 300 HD3 PRO A 18 -35.514 12.267 35.366 1.00 0.00 H +ATOM 301 N LEU A 19 -32.263 15.134 33.409 1.00 0.00 N +ATOM 302 CA LEU A 19 -31.104 15.981 33.140 1.00 0.00 C +ATOM 303 C LEU A 19 -30.192 15.352 32.091 1.00 0.00 C +ATOM 304 O LEU A 19 -29.494 16.057 31.363 1.00 0.00 O +ATOM 305 CB LEU A 19 -30.316 16.248 34.424 1.00 0.00 C +ATOM 306 CG LEU A 19 -31.011 17.072 35.509 1.00 0.00 C +ATOM 307 CD1 LEU A 19 -30.139 17.148 36.748 1.00 0.00 C +ATOM 308 CD2 LEU A 19 -31.350 18.467 35.005 1.00 0.00 C +ATOM 309 H LEU A 19 -32.337 14.695 34.316 1.00 0.00 H +ATOM 310 HA LEU A 19 -31.455 16.930 32.734 1.00 0.00 H +ATOM 311 HB2 LEU A 19 -29.986 15.297 34.838 1.00 0.00 H +ATOM 312 HB3 LEU A 19 -29.406 16.782 34.144 1.00 0.00 H +ATOM 313 HG LEU A 19 -31.912 16.539 35.785 1.00 0.00 H +ATOM 314 HD11 LEU A 19 -30.698 17.634 37.545 1.00 0.00 H +ATOM 315 HD12 LEU A 19 -29.860 16.149 37.075 1.00 0.00 H +ATOM 316 HD13 LEU A 19 -29.235 17.717 36.532 1.00 0.00 H +ATOM 317 HD21 LEU A 19 -31.726 19.077 35.828 1.00 0.00 H +ATOM 318 HD22 LEU A 19 -30.466 18.950 34.583 1.00 0.00 H +ATOM 319 HD23 LEU A 19 -32.130 18.409 34.244 1.00 0.00 H +ATOM 320 N LEU A 20 -30.204 14.024 32.018 1.00 0.00 N +ATOM 321 CA LEU A 20 -29.370 13.305 31.060 1.00 0.00 C +ATOM 322 C LEU A 20 -30.142 12.919 29.798 1.00 0.00 C +ATOM 323 O LEU A 20 -29.739 12.013 29.066 1.00 0.00 O +ATOM 324 CB LEU A 20 -28.767 12.050 31.702 1.00 0.00 C +ATOM 325 CG LEU A 20 -27.754 12.234 32.836 1.00 0.00 C +ATOM 326 CD1 LEU A 20 -27.085 10.911 33.187 1.00 0.00 C +ATOM 327 CD2 LEU A 20 -26.716 13.281 32.478 1.00 0.00 C +ATOM 328 H LEU A 20 -30.804 13.487 32.628 1.00 0.00 H +ATOM 329 HA LEU A 20 -28.553 13.942 30.726 1.00 0.00 H +ATOM 330 HB2 LEU A 20 -29.580 11.437 32.086 1.00 0.00 H +ATOM 331 HB3 LEU A 20 -28.252 11.478 30.929 1.00 0.00 H +ATOM 332 HG LEU A 20 -28.287 12.615 33.700 1.00 0.00 H +ATOM 333 HD11 LEU A 20 -26.418 11.046 34.039 1.00 0.00 H +ATOM 334 HD12 LEU A 20 -27.845 10.174 33.450 1.00 0.00 H +ATOM 335 HD13 LEU A 20 -26.511 10.542 32.336 1.00 0.00 H +ATOM 336 HD21 LEU A 20 -25.950 13.309 33.245 1.00 0.00 H +ATOM 337 HD22 LEU A 20 -26.248 13.040 31.523 1.00 0.00 H +ATOM 338 HD23 LEU A 20 -27.170 14.270 32.428 1.00 0.00 H +ATOM 339 N ASN A 21 -31.252 13.602 29.543 1.00 0.00 N +ATOM 340 CA ASN A 21 -31.980 13.388 28.300 1.00 0.00 C +ATOM 341 C ASN A 21 -31.306 14.171 27.180 1.00 0.00 C +ATOM 342 O ASN A 21 -31.855 15.136 26.647 1.00 0.00 O +ATOM 343 CB ASN A 21 -33.446 13.791 28.438 1.00 0.00 C +ATOM 344 CG ASN A 21 -34.331 13.107 27.413 1.00 0.00 C +ATOM 345 ND2 ASN A 21 -35.339 13.823 26.927 1.00 0.00 N +ATOM 346 OD1 ASN A 21 -34.105 11.949 27.057 1.00 0.00 O +ATOM 347 H ASN A 21 -31.567 14.328 30.170 1.00 0.00 H +ATOM 348 HA ASN A 21 -31.930 12.325 28.059 1.00 0.00 H +ATOM 349 HB2 ASN A 21 -33.804 13.469 29.416 1.00 0.00 H +ATOM 350 HB3 ASN A 21 -33.567 14.875 28.408 1.00 0.00 H +ATOM 351 HD21 ASN A 21 -35.443 14.801 27.188 1.00 0.00 H +ATOM 352 HD22 ASN A 21 -35.977 13.381 26.271 1.00 0.00 H +ATOM 353 N THR A 22 -30.095 13.741 26.849 1.00 0.00 N +ATOM 354 CA THR A 22 -29.268 14.381 25.839 1.00 0.00 C +ATOM 355 C THR A 22 -28.357 13.318 25.248 1.00 0.00 C +ATOM 356 O THR A 22 -28.044 12.336 25.916 1.00 0.00 O +ATOM 357 CB THR A 22 -28.434 15.534 26.433 1.00 0.00 C +ATOM 358 CG2 THR A 22 -27.772 15.095 27.731 1.00 0.00 C +ATOM 359 OG1 THR A 22 -27.418 15.927 25.504 1.00 0.00 O +ATOM 360 H THR A 22 -29.712 12.928 27.314 1.00 0.00 H +ATOM 361 HA THR A 22 -29.900 14.776 25.043 1.00 0.00 H +ATOM 362 HB THR A 22 -29.083 16.386 26.636 1.00 0.00 H +ATOM 363 HG1 THR A 22 -27.836 16.211 24.686 1.00 0.00 H +ATOM 364 HG21 THR A 22 -27.072 15.865 28.054 1.00 0.00 H +ATOM 365 HG22 THR A 22 -28.515 14.976 28.518 1.00 0.00 H +ATOM 366 HG23 THR A 22 -27.223 14.164 27.597 1.00 0.00 H +ATOM 367 N ASP A 23 -27.943 13.493 23.997 1.00 0.00 N +ATOM 368 CA ASP A 23 -27.007 12.550 23.388 1.00 0.00 C +ATOM 369 C ASP A 23 -25.564 12.966 23.698 1.00 0.00 C +ATOM 370 O ASP A 23 -24.610 12.389 23.171 1.00 0.00 O +ATOM 371 CB ASP A 23 -27.246 12.432 21.871 1.00 0.00 C +ATOM 372 CG ASP A 23 -27.136 13.765 21.140 1.00 0.00 C +ATOM 373 OD1 ASP A 23 -27.285 14.830 21.780 1.00 0.00 O +ATOM 374 OD2 ASP A 23 -26.916 13.743 19.908 1.00 0.00 O +ATOM 375 H ASP A 23 -28.213 14.308 23.464 1.00 0.00 H +ATOM 376 HA ASP A 23 -27.159 11.557 23.811 1.00 0.00 H +ATOM 377 HB2 ASP A 23 -26.533 11.724 21.446 1.00 0.00 H +ATOM 378 HB3 ASP A 23 -28.248 12.032 21.708 1.00 0.00 H +ATOM 379 N LYS A 24 -25.421 13.965 24.568 1.00 0.00 N +ATOM 380 CA LYS A 24 -24.120 14.380 25.087 1.00 0.00 C +ATOM 381 C LYS A 24 -24.143 14.492 26.619 1.00 0.00 C +ATOM 382 O LYS A 24 -24.059 15.592 27.163 1.00 0.00 O +ATOM 383 CB LYS A 24 -23.696 15.716 24.468 1.00 0.00 C +ATOM 384 CG LYS A 24 -23.575 15.694 22.950 1.00 0.00 C +ATOM 385 CD LYS A 24 -23.228 17.067 22.394 1.00 0.00 C +ATOM 386 CE LYS A 24 -23.131 17.043 20.877 1.00 0.00 C +ATOM 387 NZ LYS A 24 -22.885 18.401 20.319 1.00 0.00 N +ATOM 388 H LYS A 24 -26.244 14.411 24.943 1.00 0.00 H +ATOM 389 HA LYS A 24 -23.362 13.643 24.821 1.00 0.00 H +ATOM 390 HB2 LYS A 24 -24.429 16.478 24.741 1.00 0.00 H +ATOM 391 HB3 LYS A 24 -22.730 16.004 24.885 1.00 0.00 H +ATOM 392 HG2 LYS A 24 -22.800 14.981 22.664 1.00 0.00 H +ATOM 393 HG3 LYS A 24 -24.521 15.379 22.508 1.00 0.00 H +ATOM 394 HD2 LYS A 24 -24.005 17.775 22.688 1.00 0.00 H +ATOM 395 HD3 LYS A 24 -22.274 17.397 22.808 1.00 0.00 H +ATOM 396 HE2 LYS A 24 -22.316 16.381 20.582 1.00 0.00 H +ATOM 397 HE3 LYS A 24 -24.062 16.650 20.466 1.00 0.00 H +ATOM 398 HZ1 LYS A 24 -22.031 18.779 20.701 1.00 0.00 H +ATOM 399 HZ2 LYS A 24 -22.775 18.330 19.314 1.00 0.00 H +ATOM 400 HZ3 LYS A 24 -23.660 19.012 20.526 1.00 0.00 H +ATOM 401 N PRO A 25 -24.247 13.347 27.319 1.00 0.00 N +ATOM 402 CA PRO A 25 -24.452 13.344 28.773 1.00 0.00 C +ATOM 403 C PRO A 25 -23.204 13.654 29.602 1.00 0.00 C +ATOM 404 O PRO A 25 -23.334 14.303 30.638 1.00 0.00 O +ATOM 405 CB PRO A 25 -24.933 11.917 29.048 1.00 0.00 C +ATOM 406 CG PRO A 25 -24.304 11.106 27.978 1.00 0.00 C +ATOM 407 CD PRO A 25 -24.276 11.983 26.759 1.00 0.00 C +ATOM 408 HA PRO A 25 -25.242 14.046 29.042 1.00 0.00 H +ATOM 409 HB2 PRO A 25 -24.650 11.566 30.041 1.00 0.00 H +ATOM 410 HB3 PRO A 25 -26.018 11.878 28.937 1.00 0.00 H +ATOM 411 HG2 PRO A 25 -23.285 10.849 28.267 1.00 0.00 H +ATOM 412 HG3 PRO A 25 -24.868 10.192 27.790 1.00 0.00 H +ATOM 413 HD2 PRO A 25 -23.441 11.763 26.102 1.00 0.00 H +ATOM 414 HD3 PRO A 25 -25.209 11.843 26.214 1.00 0.00 H +ATOM 415 N VAL A 26 -22.030 13.196 29.175 1.00 0.00 N +ATOM 416 CA VAL A 26 -20.801 13.482 29.917 1.00 0.00 C +ATOM 417 C VAL A 26 -20.519 14.985 29.921 1.00 0.00 C +ATOM 418 O VAL A 26 -20.124 15.550 30.941 1.00 0.00 O +ATOM 419 CB VAL A 26 -19.587 12.723 29.334 1.00 0.00 C +ATOM 420 CG1 VAL A 26 -18.279 13.299 29.858 1.00 0.00 C +ATOM 421 CG2 VAL A 26 -19.683 11.240 29.652 1.00 0.00 C +ATOM 422 H VAL A 26 -21.970 12.665 28.314 1.00 0.00 H +ATOM 423 HA VAL A 26 -20.934 13.169 30.952 1.00 0.00 H +ATOM 424 HB VAL A 26 -19.572 12.853 28.254 1.00 0.00 H +ATOM 425 HG11 VAL A 26 -17.460 12.761 29.396 1.00 0.00 H +ATOM 426 HG12 VAL A 26 -18.143 14.339 29.563 1.00 0.00 H +ATOM 427 HG13 VAL A 26 -18.221 13.206 30.943 1.00 0.00 H +ATOM 428 HG21 VAL A 26 -20.619 10.832 29.269 1.00 0.00 H +ATOM 429 HG22 VAL A 26 -18.860 10.709 29.176 1.00 0.00 H +ATOM 430 HG23 VAL A 26 -19.640 11.083 30.730 1.00 0.00 H +ATOM 431 N GLN A 27 -20.744 15.632 28.783 1.00 0.00 N +ATOM 432 CA GLN A 27 -20.545 17.073 28.675 1.00 0.00 C +ATOM 433 C GLN A 27 -21.599 17.813 29.498 1.00 0.00 C +ATOM 434 O GLN A 27 -21.398 18.959 29.903 1.00 0.00 O +ATOM 435 CB GLN A 27 -20.583 17.512 27.208 1.00 0.00 C +ATOM 436 CG GLN A 27 -19.561 16.793 26.328 1.00 0.00 C +ATOM 437 CD GLN A 27 -19.728 17.090 24.846 1.00 0.00 C +ATOM 438 NE2 GLN A 27 -19.990 16.047 24.064 1.00 0.00 N +ATOM 439 OE1 GLN A 27 -19.635 18.241 24.410 1.00 0.00 O +ATOM 440 H GLN A 27 -21.051 15.121 27.965 1.00 0.00 H +ATOM 441 HA GLN A 27 -19.562 17.320 29.076 1.00 0.00 H +ATOM 442 HB2 GLN A 27 -21.581 17.313 26.813 1.00 0.00 H +ATOM 443 HB3 GLN A 27 -20.404 18.587 27.153 1.00 0.00 H +ATOM 444 HG2 GLN A 27 -18.562 17.113 26.627 1.00 0.00 H +ATOM 445 HG3 GLN A 27 -19.599 15.721 26.490 1.00 0.00 H +ATOM 446 HE21 GLN A 27 -20.116 16.175 23.070 1.00 0.00 H +ATOM 447 HE22 GLN A 27 -20.118 15.133 24.478 1.00 0.00 H +ATOM 448 N ALA A 28 -22.717 17.139 29.754 1.00 0.00 N +ATOM 449 CA ALA A 28 -23.770 17.681 30.610 1.00 0.00 C +ATOM 450 C ALA A 28 -23.448 17.471 32.089 1.00 0.00 C +ATOM 451 O ALA A 28 -23.825 18.272 32.934 1.00 0.00 O +ATOM 452 CB ALA A 28 -25.107 17.055 30.270 1.00 0.00 C +ATOM 453 H ALA A 28 -22.839 16.208 29.380 1.00 0.00 H +ATOM 454 HA ALA A 28 -23.852 18.753 30.424 1.00 0.00 H +ATOM 455 HB1 ALA A 28 -25.153 16.020 30.605 1.00 0.00 H +ATOM 456 HB2 ALA A 28 -25.905 17.611 30.760 1.00 0.00 H +ATOM 457 HB3 ALA A 28 -25.270 17.091 29.191 1.00 0.00 H +ATOM 458 N LEU A 29 -22.756 16.388 32.416 1.00 0.00 N +ATOM 459 CA LEU A 29 -22.331 16.208 33.796 1.00 0.00 C +ATOM 460 C LEU A 29 -21.241 17.229 34.098 1.00 0.00 C +ATOM 461 O LEU A 29 -21.029 17.618 35.243 1.00 0.00 O +ATOM 462 CB LEU A 29 -21.860 14.776 34.035 1.00 0.00 C +ATOM 463 CG LEU A 29 -23.015 13.782 33.882 1.00 0.00 C +ATOM 464 CD1 LEU A 29 -22.502 12.368 33.714 1.00 0.00 C +ATOM 465 CD2 LEU A 29 -23.972 13.870 35.063 1.00 0.00 C +ATOM 466 H LEU A 29 -22.465 15.724 31.711 1.00 0.00 H +ATOM 467 HA LEU A 29 -23.166 16.417 34.465 1.00 0.00 H +ATOM 468 HB2 LEU A 29 -21.080 14.541 33.309 1.00 0.00 H +ATOM 469 HB3 LEU A 29 -21.428 14.690 35.033 1.00 0.00 H +ATOM 470 HG LEU A 29 -23.600 14.008 32.999 1.00 0.00 H +ATOM 471 HD11 LEU A 29 -23.330 11.658 33.727 1.00 0.00 H +ATOM 472 HD12 LEU A 29 -21.989 12.279 32.758 1.00 0.00 H +ATOM 473 HD13 LEU A 29 -21.797 12.143 34.504 1.00 0.00 H +ATOM 474 HD21 LEU A 29 -24.652 13.016 35.071 1.00 0.00 H +ATOM 475 HD22 LEU A 29 -23.417 13.867 36.004 1.00 0.00 H +ATOM 476 HD23 LEU A 29 -24.568 14.782 34.999 1.00 0.00 H +ATOM 477 N MET A 30 -20.570 17.680 33.048 1.00 0.00 N +ATOM 478 CA MET A 30 -19.600 18.754 33.171 1.00 0.00 C +ATOM 479 C MET A 30 -20.287 20.107 33.427 1.00 0.00 C +ATOM 480 O MET A 30 -19.779 20.905 34.213 1.00 0.00 O +ATOM 481 CB MET A 30 -18.718 18.817 31.918 1.00 0.00 C +ATOM 482 CG MET A 30 -17.794 17.611 31.739 1.00 0.00 C +ATOM 483 SD MET A 30 -16.869 17.618 30.182 1.00 0.00 S +ATOM 484 CE MET A 30 -15.902 19.112 30.374 1.00 0.00 C +ATOM 485 H MET A 30 -20.750 17.298 32.130 1.00 0.00 H +ATOM 486 HA MET A 30 -18.950 18.547 34.023 1.00 0.00 H +ATOM 487 HB2 MET A 30 -19.328 18.922 31.032 1.00 0.00 H +ATOM 488 HB3 MET A 30 -18.103 19.713 31.991 1.00 0.00 H +ATOM 489 HG2 MET A 30 -17.076 17.605 32.552 1.00 0.00 H +ATOM 490 HG3 MET A 30 -18.352 16.689 31.817 1.00 0.00 H +ATOM 491 HE1 MET A 30 -15.192 19.189 29.551 1.00 0.00 H +ATOM 492 HE2 MET A 30 -16.555 19.984 30.359 1.00 0.00 H +ATOM 493 HE3 MET A 30 -15.353 19.077 31.315 1.00 0.00 H +ATOM 494 N LYS A 31 -21.433 20.364 32.785 1.00 0.00 N +ATOM 495 CA LYS A 31 -22.185 21.614 33.001 1.00 0.00 C +ATOM 496 C LYS A 31 -22.584 21.735 34.474 1.00 0.00 C +ATOM 497 O LYS A 31 -22.662 22.834 35.025 1.00 0.00 O +ATOM 498 CB LYS A 31 -23.450 21.681 32.108 1.00 0.00 C +ATOM 499 CG LYS A 31 -24.712 21.032 32.728 1.00 0.00 C +ATOM 500 CD LYS A 31 -26.037 21.269 31.990 1.00 0.00 C +ATOM 501 CE LYS A 31 -27.198 20.571 32.723 1.00 0.00 C +ATOM 502 NZ LYS A 31 -27.614 19.267 32.115 1.00 0.00 N +ATOM 503 H LYS A 31 -21.794 19.695 32.120 1.00 0.00 H +ATOM 504 HA LYS A 31 -21.532 22.452 32.748 1.00 0.00 H +ATOM 505 HB2 LYS A 31 -23.674 22.737 31.954 1.00 0.00 H +ATOM 506 HB3 LYS A 31 -23.244 21.241 31.131 1.00 0.00 H +ATOM 507 HG2 LYS A 31 -24.726 20.035 32.523 1.00 0.00 H +ATOM 508 HG3 LYS A 31 -24.883 21.293 33.768 1.00 0.00 H +ATOM 509 HD2 LYS A 31 -26.233 22.342 31.988 1.00 0.00 H +ATOM 510 HD3 LYS A 31 -25.972 20.931 30.954 1.00 0.00 H +ATOM 511 HE2 LYS A 31 -26.921 20.419 33.767 1.00 0.00 H +ATOM 512 HE3 LYS A 31 -28.058 21.241 32.700 1.00 0.00 H +ATOM 513 HZ1 LYS A 31 -26.833 18.625 32.128 1.00 0.00 H +ATOM 514 HZ2 LYS A 31 -28.382 18.869 32.637 1.00 0.00 H +ATOM 515 HZ3 LYS A 31 -27.912 19.409 31.160 1.00 0.00 H +ATOM 516 N ILE A 32 -22.823 20.587 35.102 1.00 0.00 N +ATOM 517 CA ILE A 32 -23.349 20.524 36.455 1.00 0.00 C +ATOM 518 C ILE A 32 -22.226 20.637 37.476 1.00 0.00 C +ATOM 519 O ILE A 32 -22.369 21.310 38.496 1.00 0.00 O +ATOM 520 CB ILE A 32 -24.131 19.215 36.681 1.00 0.00 C +ATOM 521 CG1 ILE A 32 -25.337 19.148 35.742 1.00 0.00 C +ATOM 522 CG2 ILE A 32 -24.575 19.094 38.127 1.00 0.00 C +ATOM 523 CD1 ILE A 32 -26.190 17.905 35.916 1.00 0.00 C +ATOM 524 H ILE A 32 -22.708 19.722 34.595 1.00 0.00 H +ATOM 525 HA ILE A 32 -24.031 21.362 36.611 1.00 0.00 H +ATOM 526 HB ILE A 32 -23.475 18.371 36.459 1.00 0.00 H +ATOM 527 HG12 ILE A 32 -25.969 20.022 35.909 1.00 0.00 H +ATOM 528 HG13 ILE A 32 -25.008 19.181 34.719 1.00 0.00 H +ATOM 529 HG21 ILE A 32 -25.113 18.165 38.296 1.00 0.00 H +ATOM 530 HG22 ILE A 32 -23.717 19.057 38.798 1.00 0.00 H +ATOM 531 HG23 ILE A 32 -25.209 19.939 38.400 1.00 0.00 H +ATOM 532 HD11 ILE A 32 -26.900 17.842 35.091 1.00 0.00 H +ATOM 533 HD12 ILE A 32 -25.563 17.013 35.910 1.00 0.00 H +ATOM 534 HD13 ILE A 32 -26.759 17.953 36.843 1.00 0.00 H +ATOM 535 N ALA A 33 -21.105 19.983 37.188 1.00 0.00 N +ATOM 536 CA ALA A 33 -19.923 20.077 38.035 1.00 0.00 C +ATOM 537 C ALA A 33 -19.439 21.522 38.145 1.00 0.00 C +ATOM 538 O ALA A 33 -18.989 21.954 39.205 1.00 0.00 O +ATOM 539 CB ALA A 33 -18.813 19.181 37.499 1.00 0.00 C +ATOM 540 H ALA A 33 -21.039 19.442 36.338 1.00 0.00 H +ATOM 541 HA ALA A 33 -20.185 19.730 39.036 1.00 0.00 H +ATOM 542 HB1 ALA A 33 -17.933 19.277 38.134 1.00 0.00 H +ATOM 543 HB2 ALA A 33 -19.136 18.142 37.478 1.00 0.00 H +ATOM 544 HB3 ALA A 33 -18.556 19.495 36.487 1.00 0.00 H +ATOM 545 N ASP A 34 -19.537 22.267 37.048 1.00 0.00 N +ATOM 546 CA ASP A 34 -19.144 23.673 37.049 1.00 0.00 C +ATOM 547 C ASP A 34 -20.075 24.487 37.950 1.00 0.00 C +ATOM 548 O ASP A 34 -19.680 25.516 38.498 1.00 0.00 O +ATOM 549 CB ASP A 34 -19.140 24.245 35.623 1.00 0.00 C +ATOM 550 CG ASP A 34 -17.969 23.737 34.782 1.00 0.00 C +ATOM 551 OD1 ASP A 34 -17.004 23.190 35.356 1.00 0.00 O +ATOM 552 OD2 ASP A 34 -18.005 23.896 33.542 1.00 0.00 O +ATOM 553 H ASP A 34 -19.876 21.860 36.188 1.00 0.00 H +ATOM 554 HA ASP A 34 -18.138 23.760 37.461 1.00 0.00 H +ATOM 555 HB2 ASP A 34 -20.081 23.999 35.128 1.00 0.00 H +ATOM 556 HB3 ASP A 34 -19.060 25.331 35.680 1.00 0.00 H +ATOM 557 N GLU A 35 -21.306 24.009 38.106 1.00 0.00 N +ATOM 558 CA GLU A 35 -22.303 24.670 38.944 1.00 0.00 C +ATOM 559 C GLU A 35 -22.135 24.333 40.424 1.00 0.00 C +ATOM 560 O GLU A 35 -22.008 25.222 41.265 1.00 0.00 O +ATOM 561 CB GLU A 35 -23.716 24.284 38.497 1.00 0.00 C +ATOM 562 CG GLU A 35 -24.141 24.862 37.156 1.00 0.00 C +ATOM 563 CD GLU A 35 -23.859 26.348 37.038 1.00 0.00 C +ATOM 564 OE1 GLU A 35 -24.175 27.095 37.992 1.00 0.00 O +ATOM 565 OE2 GLU A 35 -23.326 26.767 35.987 1.00 0.00 O +ATOM 566 H GLU A 35 -21.571 23.161 37.627 1.00 0.00 H +ATOM 567 HA GLU A 35 -22.194 25.750 38.836 1.00 0.00 H +ATOM 568 HB2 GLU A 35 -23.847 23.207 38.469 1.00 0.00 H +ATOM 569 HB3 GLU A 35 -24.414 24.666 39.243 1.00 0.00 H +ATOM 570 HG2 GLU A 35 -23.606 24.366 36.373 1.00 0.00 H +ATOM 571 HG3 GLU A 35 -25.207 24.680 37.009 1.00 0.00 H +ATOM 572 N LEU A 36 -22.127 23.041 40.729 1.00 0.00 N +ATOM 573 CA LEU A 36 -22.219 22.574 42.107 1.00 0.00 C +ATOM 574 C LEU A 36 -20.868 22.300 42.768 1.00 0.00 C +ATOM 575 O LEU A 36 -20.796 22.148 43.987 1.00 0.00 O +ATOM 576 CB LEU A 36 -23.079 21.311 42.159 1.00 0.00 C +ATOM 577 CG LEU A 36 -24.421 21.428 41.435 1.00 0.00 C +ATOM 578 CD1 LEU A 36 -25.205 20.136 41.554 1.00 0.00 C +ATOM 579 CD2 LEU A 36 -25.226 22.600 41.974 1.00 0.00 C +ATOM 580 H LEU A 36 -22.183 22.359 39.989 1.00 0.00 H +ATOM 581 HA LEU A 36 -22.712 23.339 42.708 1.00 0.00 H +ATOM 582 HB2 LEU A 36 -22.516 20.496 41.701 1.00 0.00 H +ATOM 583 HB3 LEU A 36 -23.252 21.051 43.203 1.00 0.00 H +ATOM 584 HG LEU A 36 -24.254 21.594 40.372 1.00 0.00 H +ATOM 585 HD11 LEU A 36 -26.146 20.231 41.014 1.00 0.00 H +ATOM 586 HD12 LEU A 36 -24.630 19.320 41.119 1.00 0.00 H +ATOM 587 HD13 LEU A 36 -25.410 19.913 42.601 1.00 0.00 H +ATOM 588 HD21 LEU A 36 -25.298 22.539 43.062 1.00 0.00 H +ATOM 589 HD22 LEU A 36 -24.758 23.546 41.698 1.00 0.00 H +ATOM 590 HD23 LEU A 36 -26.231 22.592 41.548 1.00 0.00 H +ATOM 591 N GLY A 37 -19.806 22.218 41.972 1.00 0.00 N +ATOM 592 CA GLY A 37 -18.469 22.059 42.521 1.00 0.00 C +ATOM 593 C GLY A 37 -17.828 20.683 42.410 1.00 0.00 C +ATOM 594 O GLY A 37 -18.093 19.925 41.472 1.00 0.00 O +ATOM 595 H GLY A 37 -19.906 22.336 40.973 1.00 0.00 H +ATOM 596 HA2 GLY A 37 -17.818 22.756 41.992 1.00 0.00 H +ATOM 597 HA3 GLY A 37 -18.451 22.370 43.566 1.00 0.00 H +ATOM 598 N GLU A 38 -16.982 20.368 43.390 1.00 0.00 N +ATOM 599 CA GLU A 38 -16.127 19.181 43.360 1.00 0.00 C +ATOM 600 C GLU A 38 -16.885 17.865 43.505 1.00 0.00 C +ATOM 601 O GLU A 38 -16.382 16.803 43.129 1.00 0.00 O +ATOM 602 CB GLU A 38 -15.076 19.273 44.466 1.00 0.00 C +ATOM 603 CG GLU A 38 -15.661 19.383 45.864 1.00 0.00 C +ATOM 604 CD GLU A 38 -14.596 19.451 46.940 1.00 0.00 C +ATOM 605 OE1 GLU A 38 -13.436 19.075 46.661 1.00 0.00 O +ATOM 606 OE2 GLU A 38 -14.919 19.892 48.062 1.00 0.00 O +ATOM 607 H GLU A 38 -16.842 21.028 44.141 1.00 0.00 H +ATOM 608 HA GLU A 38 -15.599 19.168 42.409 1.00 0.00 H +ATOM 609 HB2 GLU A 38 -14.502 18.358 44.417 1.00 0.00 H +ATOM 610 HB3 GLU A 38 -14.430 20.131 44.280 1.00 0.00 H +ATOM 611 HG2 GLU A 38 -16.291 20.271 45.937 1.00 0.00 H +ATOM 612 HG3 GLU A 38 -16.264 18.503 46.066 1.00 0.00 H +ATOM 613 N ILE A 39 -18.086 17.930 44.066 1.00 0.00 N +ATOM 614 CA ILE A 39 -18.881 16.727 44.261 1.00 0.00 C +ATOM 615 C ILE A 39 -20.373 17.050 44.248 1.00 0.00 C +ATOM 616 O ILE A 39 -20.794 18.107 44.724 1.00 0.00 O +ATOM 617 CB ILE A 39 -18.494 16.014 45.583 1.00 0.00 C +ATOM 618 CG1 ILE A 39 -19.280 14.712 45.755 1.00 0.00 C +ATOM 619 CG2 ILE A 39 -18.689 16.938 46.778 1.00 0.00 C +ATOM 620 CD1 ILE A 39 -18.889 13.927 46.974 1.00 0.00 C +ATOM 621 H ILE A 39 -18.472 18.819 44.351 1.00 0.00 H +ATOM 622 HA ILE A 39 -18.660 16.067 43.450 1.00 0.00 H +ATOM 623 HB ILE A 39 -17.438 15.761 45.517 1.00 0.00 H +ATOM 624 HG12 ILE A 39 -20.340 14.935 45.855 1.00 0.00 H +ATOM 625 HG13 ILE A 39 -19.161 14.091 44.870 1.00 0.00 H +ATOM 626 HG21 ILE A 39 -18.155 16.531 47.634 1.00 0.00 H +ATOM 627 HG22 ILE A 39 -18.303 17.937 46.593 1.00 0.00 H +ATOM 628 HG23 ILE A 39 -19.746 17.023 47.031 1.00 0.00 H +ATOM 629 HD11 ILE A 39 -19.399 12.964 46.963 1.00 0.00 H +ATOM 630 HD12 ILE A 39 -17.814 13.751 46.978 1.00 0.00 H +ATOM 631 HD13 ILE A 39 -19.171 14.461 47.881 1.00 0.00 H +ATOM 632 N PHE A 40 -21.165 16.152 43.665 1.00 0.00 N +ATOM 633 CA PHE A 40 -22.619 16.270 43.723 1.00 0.00 C +ATOM 634 C PHE A 40 -23.308 14.909 43.589 1.00 0.00 C +ATOM 635 O PHE A 40 -22.750 13.957 43.042 1.00 0.00 O +ATOM 636 CB PHE A 40 -23.134 17.253 42.653 1.00 0.00 C +ATOM 637 CG PHE A 40 -22.871 16.829 41.225 1.00 0.00 C +ATOM 638 CD1 PHE A 40 -23.859 16.194 40.484 1.00 0.00 C +ATOM 639 CD2 PHE A 40 -21.656 17.100 40.615 1.00 0.00 C +ATOM 640 CE1 PHE A 40 -23.632 15.817 39.168 1.00 0.00 C +ATOM 641 CE2 PHE A 40 -21.423 16.723 39.300 1.00 0.00 C +ATOM 642 CZ PHE A 40 -22.415 16.081 38.577 1.00 0.00 C +ATOM 643 H PHE A 40 -20.765 15.331 43.234 1.00 0.00 H +ATOM 644 HA PHE A 40 -22.883 16.678 44.698 1.00 0.00 H +ATOM 645 HB2 PHE A 40 -24.208 17.383 42.789 1.00 0.00 H +ATOM 646 HB3 PHE A 40 -22.678 18.229 42.817 1.00 0.00 H +ATOM 647 HD1 PHE A 40 -24.812 15.968 40.940 1.00 0.00 H +ATOM 648 HD2 PHE A 40 -20.875 17.605 41.165 1.00 0.00 H +ATOM 649 HE1 PHE A 40 -24.408 15.320 38.604 1.00 0.00 H +ATOM 650 HE2 PHE A 40 -20.466 16.926 38.845 1.00 0.00 H +ATOM 651 HZ PHE A 40 -22.234 15.784 37.554 1.00 0.00 H +ATOM 652 N LYS A 41 -24.524 14.835 44.117 1.00 0.00 N +ATOM 653 CA LYS A 41 -25.300 13.603 44.155 1.00 0.00 C +ATOM 654 C LYS A 41 -26.163 13.477 42.903 1.00 0.00 C +ATOM 655 O LYS A 41 -26.829 14.429 42.503 1.00 0.00 O +ATOM 656 CB LYS A 41 -26.177 13.579 45.416 1.00 0.00 C +ATOM 657 CG LYS A 41 -26.884 12.261 45.717 1.00 0.00 C +ATOM 658 CD LYS A 41 -27.991 12.474 46.750 1.00 0.00 C +ATOM 659 CE LYS A 41 -28.134 11.285 47.690 1.00 0.00 C +ATOM 660 NZ LYS A 41 -26.952 11.150 48.588 1.00 0.00 N +ATOM 661 H LYS A 41 -24.926 15.659 44.544 1.00 0.00 H +ATOM 662 HA LYS A 41 -24.616 12.754 44.204 1.00 0.00 H +ATOM 663 HB2 LYS A 41 -25.566 13.840 46.281 1.00 0.00 H +ATOM 664 HB3 LYS A 41 -26.930 14.357 45.305 1.00 0.00 H +ATOM 665 HG2 LYS A 41 -27.333 11.853 44.811 1.00 0.00 H +ATOM 666 HG3 LYS A 41 -26.138 11.550 46.075 1.00 0.00 H +ATOM 667 HD2 LYS A 41 -27.788 13.361 47.353 1.00 0.00 H +ATOM 668 HD3 LYS A 41 -28.936 12.631 46.230 1.00 0.00 H +ATOM 669 HE2 LYS A 41 -29.029 11.434 48.297 1.00 0.00 H +ATOM 670 HE3 LYS A 41 -28.266 10.374 47.104 1.00 0.00 H +ATOM 671 HZ1 LYS A 41 -26.129 10.949 48.039 1.00 0.00 H +ATOM 672 HZ2 LYS A 41 -26.819 12.014 49.096 1.00 0.00 H +ATOM 673 HZ3 LYS A 41 -27.112 10.400 49.247 1.00 0.00 H +ATOM 674 N PHE A 42 -26.148 12.304 42.281 1.00 0.00 N +ATOM 675 CA PHE A 42 -27.016 12.058 41.138 1.00 0.00 C +ATOM 676 C PHE A 42 -27.914 10.850 41.404 1.00 0.00 C +ATOM 677 O PHE A 42 -27.435 9.724 41.543 1.00 0.00 O +ATOM 678 CB PHE A 42 -26.194 11.845 39.862 1.00 0.00 C +ATOM 679 CG PHE A 42 -27.018 11.856 38.603 1.00 0.00 C +ATOM 680 CD1 PHE A 42 -27.644 10.701 38.155 1.00 0.00 C +ATOM 681 CD2 PHE A 42 -27.170 13.021 37.869 1.00 0.00 C +ATOM 682 CE1 PHE A 42 -28.408 10.708 37.003 1.00 0.00 C +ATOM 683 CE2 PHE A 42 -27.930 13.034 36.712 1.00 0.00 C +ATOM 684 CZ PHE A 42 -28.551 11.875 36.281 1.00 0.00 C +ATOM 685 H PHE A 42 -25.571 11.549 42.621 1.00 0.00 H +ATOM 686 HA PHE A 42 -27.657 12.918 40.953 1.00 0.00 H +ATOM 687 HB2 PHE A 42 -25.454 12.644 39.793 1.00 0.00 H +ATOM 688 HB3 PHE A 42 -25.650 10.906 39.931 1.00 0.00 H +ATOM 689 HD1 PHE A 42 -27.533 9.780 38.710 1.00 0.00 H +ATOM 690 HD2 PHE A 42 -26.694 13.934 38.198 1.00 0.00 H +ATOM 691 HE1 PHE A 42 -28.909 9.805 36.679 1.00 0.00 H +ATOM 692 HE2 PHE A 42 -28.059 13.953 36.161 1.00 0.00 H +ATOM 693 HZ PHE A 42 -29.199 11.881 35.420 1.00 0.00 H +ATOM 694 N GLU A 43 -29.219 11.096 41.479 1.00 0.00 N +ATOM 695 CA GLU A 43 -30.187 10.028 41.702 1.00 0.00 C +ATOM 696 C GLU A 43 -30.984 9.727 40.439 1.00 0.00 C +ATOM 697 O GLU A 43 -31.316 10.623 39.664 1.00 0.00 O +ATOM 698 CB GLU A 43 -31.145 10.389 42.842 1.00 0.00 C +ATOM 699 CG GLU A 43 -30.493 10.483 44.211 1.00 0.00 C +ATOM 700 CD GLU A 43 -31.479 10.867 45.301 1.00 0.00 C +ATOM 701 OE1 GLU A 43 -31.153 10.679 46.494 1.00 0.00 O +ATOM 702 OE2 GLU A 43 -32.577 11.361 44.965 1.00 0.00 O +ATOM 703 H GLU A 43 -29.563 12.033 41.353 1.00 0.00 H +ATOM 704 HA GLU A 43 -29.673 9.115 42.000 1.00 0.00 H +ATOM 705 HB2 GLU A 43 -31.600 11.350 42.609 1.00 0.00 H +ATOM 706 HB3 GLU A 43 -31.929 9.633 42.895 1.00 0.00 H +ATOM 707 HG2 GLU A 43 -30.021 9.543 44.460 1.00 0.00 H +ATOM 708 HG3 GLU A 43 -29.709 11.240 44.179 1.00 0.00 H +ATOM 709 N ALA A 44 -31.275 8.450 40.242 1.00 0.00 N +ATOM 710 CA ALA A 44 -32.158 8.000 39.180 1.00 0.00 C +ATOM 711 C ALA A 44 -33.011 6.884 39.778 1.00 0.00 C +ATOM 712 O ALA A 44 -32.789 6.505 40.930 1.00 0.00 O +ATOM 713 CB ALA A 44 -31.357 7.523 37.971 1.00 0.00 C +ATOM 714 H ALA A 44 -30.957 7.760 40.909 1.00 0.00 H +ATOM 715 HA ALA A 44 -32.825 8.803 38.864 1.00 0.00 H +ATOM 716 HB1 ALA A 44 -31.827 6.673 37.477 1.00 0.00 H +ATOM 717 HB2 ALA A 44 -31.282 8.345 37.258 1.00 0.00 H +ATOM 718 HB3 ALA A 44 -30.352 7.267 38.269 1.00 0.00 H +ATOM 719 N PRO A 45 -34.013 6.382 39.034 1.00 0.00 N +ATOM 720 CA PRO A 45 -34.744 5.229 39.573 1.00 0.00 C +ATOM 721 C PRO A 45 -33.839 4.052 39.944 1.00 0.00 C +ATOM 722 O PRO A 45 -33.245 3.419 39.072 1.00 0.00 O +ATOM 723 CB PRO A 45 -35.683 4.856 38.426 1.00 0.00 C +ATOM 724 CG PRO A 45 -35.978 6.164 37.770 1.00 0.00 C +ATOM 725 CD PRO A 45 -34.711 6.979 37.878 1.00 0.00 C +ATOM 726 HA PRO A 45 -35.333 5.548 40.434 1.00 0.00 H +ATOM 727 HB2 PRO A 45 -35.187 4.210 37.700 1.00 0.00 H +ATOM 728 HB3 PRO A 45 -36.591 4.377 38.792 1.00 0.00 H +ATOM 729 HG2 PRO A 45 -36.277 6.032 36.730 1.00 0.00 H +ATOM 730 HG3 PRO A 45 -36.773 6.669 38.321 1.00 0.00 H +ATOM 731 HD2 PRO A 45 -34.110 6.856 36.977 1.00 0.00 H +ATOM 732 HD3 PRO A 45 -34.943 8.029 38.050 1.00 0.00 H +ATOM 733 N GLY A 46 -33.731 3.785 41.243 1.00 0.00 N +ATOM 734 CA GLY A 46 -32.994 2.636 41.737 1.00 0.00 C +ATOM 735 C GLY A 46 -31.483 2.722 41.625 1.00 0.00 C +ATOM 736 O GLY A 46 -30.810 1.699 41.487 1.00 0.00 O +ATOM 737 H GLY A 46 -34.211 4.368 41.912 1.00 0.00 H +ATOM 738 HA2 GLY A 46 -33.242 2.511 42.791 1.00 0.00 H +ATOM 739 HA3 GLY A 46 -33.332 1.745 41.206 1.00 0.00 H +ATOM 740 N LEU A 47 -30.948 3.938 41.685 1.00 0.00 N +ATOM 741 CA LEU A 47 -29.502 4.137 41.672 1.00 0.00 C +ATOM 742 C LEU A 47 -29.127 5.528 42.175 1.00 0.00 C +ATOM 743 O LEU A 47 -29.727 6.528 41.778 1.00 0.00 O +ATOM 744 CB LEU A 47 -28.935 3.910 40.263 1.00 0.00 C +ATOM 745 CG LEU A 47 -29.276 4.891 39.132 1.00 0.00 C +ATOM 746 CD1 LEU A 47 -28.148 5.905 38.875 1.00 0.00 C +ATOM 747 CD2 LEU A 47 -29.651 4.148 37.850 1.00 0.00 C +ATOM 748 H LEU A 47 -31.543 4.752 41.757 1.00 0.00 H +ATOM 749 HA LEU A 47 -29.051 3.398 42.337 1.00 0.00 H +ATOM 750 HB2 LEU A 47 -27.849 3.866 40.358 1.00 0.00 H +ATOM 751 HB3 LEU A 47 -29.222 2.907 39.948 1.00 0.00 H +ATOM 752 HG LEU A 47 -30.168 5.434 39.434 1.00 0.00 H +ATOM 753 HD11 LEU A 47 -28.363 6.507 37.993 1.00 0.00 H +ATOM 754 HD12 LEU A 47 -28.025 6.562 39.735 1.00 0.00 H +ATOM 755 HD13 LEU A 47 -27.210 5.381 38.689 1.00 0.00 H +ATOM 756 HD21 LEU A 47 -29.916 4.861 37.069 1.00 0.00 H +ATOM 757 HD22 LEU A 47 -28.809 3.544 37.510 1.00 0.00 H +ATOM 758 HD23 LEU A 47 -30.509 3.500 38.035 1.00 0.00 H +ATOM 759 N VAL A 48 -28.153 5.583 43.077 1.00 0.00 N +ATOM 760 CA VAL A 48 -27.539 6.852 43.448 1.00 0.00 C +ATOM 761 C VAL A 48 -26.036 6.727 43.246 1.00 0.00 C +ATOM 762 O VAL A 48 -25.462 5.641 43.377 1.00 0.00 O +ATOM 763 CB VAL A 48 -27.851 7.279 44.912 1.00 0.00 C +ATOM 764 CG1 VAL A 48 -29.330 7.113 45.219 1.00 0.00 C +ATOM 765 CG2 VAL A 48 -27.002 6.508 45.908 1.00 0.00 C +ATOM 766 H VAL A 48 -27.699 4.733 43.381 1.00 0.00 H +ATOM 767 HA VAL A 48 -27.902 7.642 42.794 1.00 0.00 H +ATOM 768 HB VAL A 48 -27.604 8.337 45.010 1.00 0.00 H +ATOM 769 HG11 VAL A 48 -29.591 7.697 46.102 1.00 0.00 H +ATOM 770 HG12 VAL A 48 -29.939 7.434 44.376 1.00 0.00 H +ATOM 771 HG13 VAL A 48 -29.557 6.064 45.415 1.00 0.00 H +ATOM 772 HG21 VAL A 48 -27.323 6.747 46.922 1.00 0.00 H +ATOM 773 HG22 VAL A 48 -27.110 5.433 45.753 1.00 0.00 H +ATOM 774 HG23 VAL A 48 -25.957 6.788 45.818 1.00 0.00 H +ATOM 775 N THR A 49 -25.407 7.841 42.897 1.00 0.00 N +ATOM 776 CA THR A 49 -23.975 7.863 42.653 1.00 0.00 C +ATOM 777 C THR A 49 -23.462 9.274 42.892 1.00 0.00 C +ATOM 778 O THR A 49 -24.216 10.236 42.766 1.00 0.00 O +ATOM 779 CB THR A 49 -23.635 7.390 41.220 1.00 0.00 C +ATOM 780 CG2 THR A 49 -24.425 8.180 40.185 1.00 0.00 C +ATOM 781 OG1 THR A 49 -22.234 7.553 40.977 1.00 0.00 O +ATOM 782 H THR A 49 -25.928 8.695 42.755 1.00 0.00 H +ATOM 783 HA THR A 49 -23.481 7.194 43.358 1.00 0.00 H +ATOM 784 HB THR A 49 -23.887 6.333 41.127 1.00 0.00 H +ATOM 785 HG1 THR A 49 -21.962 6.879 40.350 1.00 0.00 H +ATOM 786 HG21 THR A 49 -24.164 7.822 39.189 1.00 0.00 H +ATOM 787 HG22 THR A 49 -25.498 8.043 40.317 1.00 0.00 H +ATOM 788 HG23 THR A 49 -24.173 9.237 40.246 1.00 0.00 H +ATOM 789 N ARG A 50 -22.191 9.392 43.265 1.00 0.00 N +ATOM 790 CA ARG A 50 -21.594 10.695 43.546 1.00 0.00 C +ATOM 791 C ARG A 50 -20.556 11.030 42.485 1.00 0.00 C +ATOM 792 O ARG A 50 -19.620 10.263 42.262 1.00 0.00 O +ATOM 793 CB ARG A 50 -20.937 10.726 44.932 1.00 0.00 C +ATOM 794 CG ARG A 50 -21.445 9.695 45.933 1.00 0.00 C +ATOM 795 CD ARG A 50 -22.894 9.931 46.303 1.00 0.00 C +ATOM 796 NE ARG A 50 -23.308 9.171 47.480 1.00 0.00 N +ATOM 797 CZ ARG A 50 -23.553 7.864 47.485 1.00 0.00 C +ATOM 798 NH1 ARG A 50 -23.406 7.146 46.379 1.00 0.00 N +ATOM 799 NH2 ARG A 50 -23.938 7.273 48.606 1.00 0.00 N +ATOM 800 H ARG A 50 -21.610 8.567 43.339 1.00 0.00 H +ATOM 801 HA ARG A 50 -22.364 11.466 43.539 1.00 0.00 H +ATOM 802 HB2 ARG A 50 -19.866 10.550 44.824 1.00 0.00 H +ATOM 803 HB3 ARG A 50 -21.050 11.727 45.350 1.00 0.00 H +ATOM 804 HG2 ARG A 50 -21.304 8.687 45.581 1.00 0.00 H +ATOM 805 HG3 ARG A 50 -20.845 9.802 46.838 1.00 0.00 H +ATOM 806 HD2 ARG A 50 -23.030 10.988 46.525 1.00 0.00 H +ATOM 807 HD3 ARG A 50 -23.550 9.686 45.471 1.00 0.00 H +ATOM 808 HE ARG A 50 -23.377 9.668 48.355 1.00 0.00 H +ATOM 809 HH11 ARG A 50 -23.035 7.572 45.544 1.00 0.00 H +ATOM 810 HH12 ARG A 50 -23.608 6.158 46.393 1.00 0.00 H +ATOM 811 HH21 ARG A 50 -24.068 6.271 48.640 1.00 0.00 H +ATOM 812 HH22 ARG A 50 -23.957 7.774 49.481 1.00 0.00 H +ATOM 813 N TYR A 51 -20.718 12.176 41.834 1.00 0.00 N +ATOM 814 CA TYR A 51 -19.774 12.590 40.804 1.00 0.00 C +ATOM 815 C TYR A 51 -18.673 13.470 41.394 1.00 0.00 C +ATOM 816 O TYR A 51 -18.945 14.531 41.957 1.00 0.00 O +ATOM 817 CB TYR A 51 -20.502 13.318 39.670 1.00 0.00 C +ATOM 818 CG TYR A 51 -21.140 12.383 38.665 1.00 0.00 C +ATOM 819 CD1 TYR A 51 -22.457 11.959 38.811 1.00 0.00 C +ATOM 820 CD2 TYR A 51 -20.422 11.917 37.571 1.00 0.00 C +ATOM 821 CE1 TYR A 51 -23.040 11.097 37.891 1.00 0.00 C +ATOM 822 CE2 TYR A 51 -20.996 11.056 36.648 1.00 0.00 C +ATOM 823 CZ TYR A 51 -22.303 10.649 36.812 1.00 0.00 C +ATOM 824 OH TYR A 51 -22.870 9.792 35.892 1.00 0.00 O +ATOM 825 H TYR A 51 -21.495 12.783 42.054 1.00 0.00 H +ATOM 826 HA TYR A 51 -19.303 11.713 40.360 1.00 0.00 H +ATOM 827 HB2 TYR A 51 -21.260 13.977 40.094 1.00 0.00 H +ATOM 828 HB3 TYR A 51 -19.785 13.944 39.136 1.00 0.00 H +ATOM 829 HD1 TYR A 51 -23.034 12.298 39.659 1.00 0.00 H +ATOM 830 HD2 TYR A 51 -19.394 12.223 37.441 1.00 0.00 H +ATOM 831 HE1 TYR A 51 -24.066 10.781 38.012 1.00 0.00 H +ATOM 832 HE2 TYR A 51 -20.415 10.707 35.807 1.00 0.00 H +ATOM 833 HH TYR A 51 -22.300 9.617 35.143 1.00 0.00 H +ATOM 834 N LEU A 52 -17.430 13.008 41.262 1.00 0.00 N +ATOM 835 CA LEU A 52 -16.266 13.722 41.773 1.00 0.00 C +ATOM 836 C LEU A 52 -15.572 14.501 40.661 1.00 0.00 C +ATOM 837 O LEU A 52 -15.540 14.060 39.514 1.00 0.00 O +ATOM 838 CB LEU A 52 -15.281 12.746 42.417 1.00 0.00 C +ATOM 839 CG LEU A 52 -15.864 11.798 43.462 1.00 0.00 C +ATOM 840 CD1 LEU A 52 -14.780 10.895 44.018 1.00 0.00 C +ATOM 841 CD2 LEU A 52 -16.530 12.585 44.568 1.00 0.00 C +ATOM 842 H LEU A 52 -17.271 12.140 40.775 1.00 0.00 H +ATOM 843 HA LEU A 52 -16.583 14.428 42.538 1.00 0.00 H +ATOM 844 HB2 LEU A 52 -14.835 12.140 41.626 1.00 0.00 H +ATOM 845 HB3 LEU A 52 -14.481 13.329 42.877 1.00 0.00 H +ATOM 846 HG LEU A 52 -16.617 11.159 42.998 1.00 0.00 H +ATOM 847 HD11 LEU A 52 -15.182 10.336 44.856 1.00 0.00 H +ATOM 848 HD12 LEU A 52 -14.437 10.206 43.246 1.00 0.00 H +ATOM 849 HD13 LEU A 52 -13.937 11.490 44.373 1.00 0.00 H +ATOM 850 HD21 LEU A 52 -16.901 11.906 45.336 1.00 0.00 H +ATOM 851 HD22 LEU A 52 -15.818 13.278 45.014 1.00 0.00 H +ATOM 852 HD23 LEU A 52 -17.372 13.138 44.166 1.00 0.00 H +ATOM 853 N SER A 53 -15.002 15.650 41.011 1.00 0.00 N +ATOM 854 CA SER A 53 -14.423 16.545 40.017 1.00 0.00 C +ATOM 855 C SER A 53 -13.099 17.162 40.457 1.00 0.00 C +ATOM 856 O SER A 53 -12.395 17.762 39.643 1.00 0.00 O +ATOM 857 CB SER A 53 -15.412 17.666 39.680 1.00 0.00 C +ATOM 858 OG SER A 53 -16.636 17.147 39.191 1.00 0.00 O +ATOM 859 H SER A 53 -15.079 15.978 41.963 1.00 0.00 H +ATOM 860 HA SER A 53 -14.216 15.998 39.097 1.00 0.00 H +ATOM 861 HB2 SER A 53 -15.620 18.238 40.580 1.00 0.00 H +ATOM 862 HB3 SER A 53 -14.979 18.341 38.947 1.00 0.00 H +ATOM 863 HG SER A 53 -17.281 17.860 39.187 1.00 0.00 H +ATOM 864 N SER A 54 -12.763 17.034 41.739 1.00 0.00 N +ATOM 865 CA SER A 54 -11.542 17.653 42.260 1.00 0.00 C +ATOM 866 C SER A 54 -10.453 16.623 42.504 1.00 0.00 C +ATOM 867 O SER A 54 -10.742 15.467 42.800 1.00 0.00 O +ATOM 868 CB SER A 54 -11.826 18.421 43.552 1.00 0.00 C +ATOM 869 OG SER A 54 -12.245 17.553 44.589 1.00 0.00 O +ATOM 870 H SER A 54 -13.355 16.526 42.379 1.00 0.00 H +ATOM 871 HA SER A 54 -11.160 18.385 41.548 1.00 0.00 H +ATOM 872 HB2 SER A 54 -10.919 18.937 43.870 1.00 0.00 H +ATOM 873 HB3 SER A 54 -12.592 19.168 43.356 1.00 0.00 H +ATOM 874 HG SER A 54 -12.605 18.091 45.303 1.00 0.00 H +ATOM 875 N GLN A 55 -9.201 17.050 42.376 1.00 0.00 N +ATOM 876 CA GLN A 55 -8.062 16.176 42.636 1.00 0.00 C +ATOM 877 C GLN A 55 -8.030 15.785 44.107 1.00 0.00 C +ATOM 878 O GLN A 55 -7.600 14.688 44.459 1.00 0.00 O +ATOM 879 CB GLN A 55 -6.756 16.860 42.233 1.00 0.00 C +ATOM 880 CG GLN A 55 -5.538 15.945 42.214 1.00 0.00 C +ATOM 881 CD GLN A 55 -4.811 15.881 43.548 1.00 0.00 C +ATOM 882 NE2 GLN A 55 -3.806 15.012 43.629 1.00 0.00 N +ATOM 883 OE1 GLN A 55 -5.139 16.607 44.490 1.00 0.00 O +ATOM 884 H GLN A 55 -9.021 18.007 42.112 1.00 0.00 H +ATOM 885 HA GLN A 55 -8.179 15.270 42.041 1.00 0.00 H +ATOM 886 HB2 GLN A 55 -6.895 17.208 41.208 1.00 0.00 H +ATOM 887 HB3 GLN A 55 -6.583 17.751 42.838 1.00 0.00 H +ATOM 888 HG2 GLN A 55 -5.821 14.943 41.889 1.00 0.00 H +ATOM 889 HG3 GLN A 55 -4.843 16.360 41.491 1.00 0.00 H +ATOM 890 HE21 GLN A 55 -3.587 14.419 42.840 1.00 0.00 H +ATOM 891 HE22 GLN A 55 -3.275 14.936 44.479 1.00 0.00 H +ATOM 892 N ARG A 56 -8.495 16.698 44.955 1.00 0.00 N +ATOM 893 CA ARG A 56 -8.552 16.483 46.395 1.00 0.00 C +ATOM 894 C ARG A 56 -9.297 15.201 46.745 1.00 0.00 C +ATOM 895 O ARG A 56 -8.738 14.297 47.367 1.00 0.00 O +ATOM 896 CB ARG A 56 -9.221 17.678 47.074 1.00 0.00 C +ATOM 897 CG ARG A 56 -9.098 17.693 48.579 1.00 0.00 C +ATOM 898 CD ARG A 56 -9.795 18.905 49.160 1.00 0.00 C +ATOM 899 NE ARG A 56 -11.247 18.804 49.061 1.00 0.00 N +ATOM 900 CZ ARG A 56 -12.020 18.281 50.008 1.00 0.00 C +ATOM 901 NH1 ARG A 56 -11.476 17.810 51.123 1.00 0.00 N +ATOM 902 NH2 ARG A 56 -13.336 18.227 49.843 1.00 0.00 N +ATOM 903 H ARG A 56 -8.824 17.580 44.588 1.00 0.00 H +ATOM 904 HA ARG A 56 -7.529 16.400 46.764 1.00 0.00 H +ATOM 905 HB2 ARG A 56 -8.748 18.586 46.695 1.00 0.00 H +ATOM 906 HB3 ARG A 56 -10.273 17.717 46.787 1.00 0.00 H +ATOM 907 HG2 ARG A 56 -9.529 16.785 49.005 1.00 0.00 H +ATOM 908 HG3 ARG A 56 -8.041 17.734 48.846 1.00 0.00 H +ATOM 909 HD2 ARG A 56 -9.490 19.029 50.199 1.00 0.00 H +ATOM 910 HD3 ARG A 56 -9.470 19.796 48.621 1.00 0.00 H +ATOM 911 HE ARG A 56 -11.692 19.153 48.221 1.00 0.00 H +ATOM 912 HH11 ARG A 56 -10.478 17.844 51.249 1.00 0.00 H +ATOM 913 HH12 ARG A 56 -12.069 17.440 51.853 1.00 0.00 H +ATOM 914 HH21 ARG A 56 -13.751 18.631 49.012 1.00 0.00 H +ATOM 915 HH22 ARG A 56 -13.936 17.944 50.605 1.00 0.00 H +ATOM 916 N LEU A 57 -10.558 15.131 46.326 1.00 0.00 N +ATOM 917 CA LEU A 57 -11.415 13.981 46.594 1.00 0.00 C +ATOM 918 C LEU A 57 -11.018 12.738 45.794 1.00 0.00 C +ATOM 919 O LEU A 57 -11.102 11.612 46.291 1.00 0.00 O +ATOM 920 CB LEU A 57 -12.873 14.333 46.294 1.00 0.00 C +ATOM 921 CG LEU A 57 -13.541 15.377 47.189 1.00 0.00 C +ATOM 922 CD1 LEU A 57 -14.964 15.643 46.730 1.00 0.00 C +ATOM 923 CD2 LEU A 57 -13.523 14.917 48.631 1.00 0.00 C +ATOM 924 H LEU A 57 -10.954 15.901 45.804 1.00 0.00 H +ATOM 925 HA LEU A 57 -11.321 13.715 47.646 1.00 0.00 H +ATOM 926 HB2 LEU A 57 -12.934 14.675 45.259 1.00 0.00 H +ATOM 927 HB3 LEU A 57 -13.460 13.415 46.359 1.00 0.00 H +ATOM 928 HG LEU A 57 -12.983 16.311 47.120 1.00 0.00 H +ATOM 929 HD11 LEU A 57 -15.400 16.441 47.332 1.00 0.00 H +ATOM 930 HD12 LEU A 57 -14.964 15.955 45.685 1.00 0.00 H +ATOM 931 HD13 LEU A 57 -15.567 14.743 46.843 1.00 0.00 H +ATOM 932 HD21 LEU A 57 -14.072 15.628 49.247 1.00 0.00 H +ATOM 933 HD22 LEU A 57 -14.006 13.947 48.721 1.00 0.00 H +ATOM 934 HD23 LEU A 57 -12.502 14.863 49.005 1.00 0.00 H +ATOM 935 N ILE A 58 -10.593 12.943 44.553 1.00 0.00 N +ATOM 936 CA ILE A 58 -10.268 11.832 43.667 1.00 0.00 C +ATOM 937 C ILE A 58 -8.991 11.120 44.120 1.00 0.00 C +ATOM 938 O ILE A 58 -8.883 9.896 44.006 1.00 0.00 O +ATOM 939 CB ILE A 58 -10.149 12.318 42.203 1.00 0.00 C +ATOM 940 CG1 ILE A 58 -11.548 12.653 41.669 1.00 0.00 C +ATOM 941 CG2 ILE A 58 -9.486 11.270 41.329 1.00 0.00 C +ATOM 942 CD1 ILE A 58 -11.582 13.194 40.263 1.00 0.00 C +ATOM 943 H ILE A 58 -10.555 13.883 44.181 1.00 0.00 H +ATOM 944 HA ILE A 58 -11.079 11.104 43.715 1.00 0.00 H +ATOM 945 HB ILE A 58 -9.527 13.212 42.177 1.00 0.00 H +ATOM 946 HG12 ILE A 58 -12.142 11.738 41.684 1.00 0.00 H +ATOM 947 HG13 ILE A 58 -12.051 13.362 42.324 1.00 0.00 H +ATOM 948 HG21 ILE A 58 -9.362 11.606 40.307 1.00 0.00 H +ATOM 949 HG22 ILE A 58 -8.471 11.068 41.668 1.00 0.00 H +ATOM 950 HG23 ILE A 58 -10.063 10.344 41.339 1.00 0.00 H +ATOM 951 HD11 ILE A 58 -12.608 13.135 39.899 1.00 0.00 H +ATOM 952 HD12 ILE A 58 -11.325 14.250 40.285 1.00 0.00 H +ATOM 953 HD13 ILE A 58 -10.951 12.668 39.563 1.00 0.00 H +ATOM 954 N LYS A 59 -8.041 11.883 44.657 1.00 0.00 N +ATOM 955 CA LYS A 59 -6.837 11.307 45.260 1.00 0.00 C +ATOM 956 C LYS A 59 -7.195 10.275 46.330 1.00 0.00 C +ATOM 957 O LYS A 59 -6.562 9.221 46.424 1.00 0.00 O +ATOM 958 CB LYS A 59 -5.955 12.409 45.861 1.00 0.00 C +ATOM 959 CG LYS A 59 -4.853 11.914 46.793 1.00 0.00 C +ATOM 960 CD LYS A 59 -3.772 12.971 46.977 1.00 0.00 C +ATOM 961 CE LYS A 59 -4.371 14.323 47.342 1.00 0.00 C +ATOM 962 NZ LYS A 59 -3.345 15.407 47.371 1.00 0.00 N +ATOM 963 H LYS A 59 -8.181 12.881 44.723 1.00 0.00 H +ATOM 964 HA LYS A 59 -6.288 10.808 44.468 1.00 0.00 H +ATOM 965 HB2 LYS A 59 -5.509 12.958 45.030 1.00 0.00 H +ATOM 966 HB3 LYS A 59 -6.594 13.090 46.423 1.00 0.00 H +ATOM 967 HG2 LYS A 59 -5.282 11.664 47.764 1.00 0.00 H +ATOM 968 HG3 LYS A 59 -4.383 11.024 46.377 1.00 0.00 H +ATOM 969 HD2 LYS A 59 -3.082 12.650 47.758 1.00 0.00 H +ATOM 970 HD3 LYS A 59 -3.220 13.069 46.041 1.00 0.00 H +ATOM 971 HE2 LYS A 59 -5.140 14.600 46.619 1.00 0.00 H +ATOM 972 HE3 LYS A 59 -4.837 14.239 48.325 1.00 0.00 H +ATOM 973 HZ1 LYS A 59 -3.474 15.973 48.198 1.00 0.00 H +ATOM 974 HZ2 LYS A 59 -2.418 15.005 47.384 1.00 0.00 H +ATOM 975 HZ3 LYS A 59 -3.448 15.993 46.553 1.00 0.00 H +ATOM 976 N GLU A 60 -8.218 10.579 47.125 1.00 0.00 N +ATOM 977 CA GLU A 60 -8.715 9.639 48.126 1.00 0.00 C +ATOM 978 C GLU A 60 -9.429 8.455 47.483 1.00 0.00 C +ATOM 979 O GLU A 60 -9.321 7.326 47.957 1.00 0.00 O +ATOM 980 CB GLU A 60 -9.668 10.330 49.105 1.00 0.00 C +ATOM 981 CG GLU A 60 -9.006 11.224 50.145 1.00 0.00 C +ATOM 982 CD GLU A 60 -9.943 11.571 51.291 1.00 0.00 C +ATOM 983 OE1 GLU A 60 -10.896 10.800 51.539 1.00 0.00 O +ATOM 984 OE2 GLU A 60 -9.735 12.622 51.936 1.00 0.00 O +ATOM 985 H GLU A 60 -8.701 11.459 47.011 1.00 0.00 H +ATOM 986 HA GLU A 60 -7.871 9.244 48.694 1.00 0.00 H +ATOM 987 HB2 GLU A 60 -10.404 10.920 48.568 1.00 0.00 H +ATOM 988 HB3 GLU A 60 -10.185 9.529 49.631 1.00 0.00 H +ATOM 989 HG2 GLU A 60 -8.142 10.704 50.561 1.00 0.00 H +ATOM 990 HG3 GLU A 60 -8.658 12.138 49.661 1.00 0.00 H +ATOM 991 N ALA A 61 -10.161 8.718 46.405 1.00 0.00 N +ATOM 992 CA ALA A 61 -10.963 7.683 45.759 1.00 0.00 C +ATOM 993 C ALA A 61 -10.100 6.592 45.128 1.00 0.00 C +ATOM 994 O ALA A 61 -10.562 5.470 44.926 1.00 0.00 O +ATOM 995 CB ALA A 61 -11.882 8.304 44.712 1.00 0.00 C +ATOM 996 H ALA A 61 -10.227 9.665 46.059 1.00 0.00 H +ATOM 997 HA ALA A 61 -11.594 7.223 46.519 1.00 0.00 H +ATOM 998 HB1 ALA A 61 -12.592 7.557 44.361 1.00 0.00 H +ATOM 999 HB2 ALA A 61 -12.438 9.132 45.154 1.00 0.00 H +ATOM 1000 HB3 ALA A 61 -11.299 8.670 43.866 1.00 0.00 H +ATOM 1001 N CYS A 62 -8.845 6.916 44.829 1.00 0.00 N +ATOM 1002 CA CYS A 62 -7.955 5.969 44.161 1.00 0.00 C +ATOM 1003 C CYS A 62 -7.171 5.112 45.151 1.00 0.00 C +ATOM 1004 O CYS A 62 -6.314 4.320 44.755 1.00 0.00 O +ATOM 1005 CB CYS A 62 -6.995 6.711 43.234 1.00 0.00 C +ATOM 1006 SG CYS A 62 -7.826 7.571 41.888 1.00 0.00 S +ATOM 1007 H CYS A 62 -8.508 7.848 45.021 1.00 0.00 H +ATOM 1008 HA CYS A 62 -8.548 5.291 43.546 1.00 0.00 H +ATOM 1009 HB2 CYS A 62 -6.470 7.452 43.833 1.00 0.00 H +ATOM 1010 HB3 CYS A 62 -6.255 6.027 42.837 1.00 0.00 H +ATOM 1011 HG CYS A 62 -8.488 8.432 42.669 1.00 0.00 H +ATOM 1012 N ASP A 63 -7.466 5.287 46.437 1.00 0.00 N +ATOM 1013 CA ASP A 63 -6.950 4.415 47.489 1.00 0.00 C +ATOM 1014 C ASP A 63 -7.620 3.049 47.379 1.00 0.00 C +ATOM 1015 O ASP A 63 -8.763 2.878 47.803 1.00 0.00 O +ATOM 1016 CB ASP A 63 -7.206 5.035 48.867 1.00 0.00 C +ATOM 1017 CG ASP A 63 -6.498 4.300 49.999 1.00 0.00 C +ATOM 1018 OD1 ASP A 63 -6.094 3.131 49.821 1.00 0.00 O +ATOM 1019 OD2 ASP A 63 -6.366 4.901 51.087 1.00 0.00 O +ATOM 1020 H ASP A 63 -8.172 5.961 46.698 1.00 0.00 H +ATOM 1021 HA ASP A 63 -5.872 4.305 47.363 1.00 0.00 H +ATOM 1022 HB2 ASP A 63 -6.839 6.063 48.853 1.00 0.00 H +ATOM 1023 HB3 ASP A 63 -8.276 5.067 49.074 1.00 0.00 H +ATOM 1024 N GLU A 64 -6.904 2.080 46.817 1.00 0.00 N +ATOM 1025 CA GLU A 64 -7.466 0.757 46.552 1.00 0.00 C +ATOM 1026 C GLU A 64 -7.930 0.025 47.814 1.00 0.00 C +ATOM 1027 O GLU A 64 -8.758 -0.887 47.738 1.00 0.00 O +ATOM 1028 CB GLU A 64 -6.445 -0.105 45.810 1.00 0.00 C +ATOM 1029 CG GLU A 64 -5.940 0.515 44.525 1.00 0.00 C +ATOM 1030 CD GLU A 64 -5.241 -0.490 43.636 1.00 0.00 C +ATOM 1031 OE1 GLU A 64 -5.944 -1.238 42.925 1.00 0.00 O +ATOM 1032 OE2 GLU A 64 -3.992 -0.532 43.647 1.00 0.00 O +ATOM 1033 H GLU A 64 -5.972 2.280 46.484 1.00 0.00 H +ATOM 1034 HA GLU A 64 -8.325 0.887 45.898 1.00 0.00 H +ATOM 1035 HB2 GLU A 64 -5.593 -0.308 46.461 1.00 0.00 H +ATOM 1036 HB3 GLU A 64 -6.917 -1.057 45.563 1.00 0.00 H +ATOM 1037 HG2 GLU A 64 -6.786 0.930 43.974 1.00 0.00 H +ATOM 1038 HG3 GLU A 64 -5.257 1.334 44.759 1.00 0.00 H +ATOM 1039 N SER A 65 -7.399 0.422 48.968 1.00 0.00 N +ATOM 1040 CA SER A 65 -7.771 -0.208 50.233 1.00 0.00 C +ATOM 1041 C SER A 65 -9.127 0.297 50.716 1.00 0.00 C +ATOM 1042 O SER A 65 -9.831 -0.399 51.446 1.00 0.00 O +ATOM 1043 CB SER A 65 -6.708 0.043 51.306 1.00 0.00 C +ATOM 1044 OG SER A 65 -6.689 1.405 51.698 1.00 0.00 O +ATOM 1045 H SER A 65 -6.743 1.193 48.983 1.00 0.00 H +ATOM 1046 HA SER A 65 -7.839 -1.286 50.082 1.00 0.00 H +ATOM 1047 HB2 SER A 65 -6.937 -0.567 52.180 1.00 0.00 H +ATOM 1048 HB3 SER A 65 -5.726 -0.242 50.926 1.00 0.00 H +ATOM 1049 HG SER A 65 -6.344 1.953 50.974 1.00 0.00 H +ATOM 1050 N ARG A 66 -9.489 1.507 50.302 1.00 0.00 N +ATOM 1051 CA ARG A 66 -10.772 2.086 50.680 1.00 0.00 C +ATOM 1052 C ARG A 66 -11.826 1.887 49.593 1.00 0.00 C +ATOM 1053 O ARG A 66 -13.003 1.670 49.889 1.00 0.00 O +ATOM 1054 CB ARG A 66 -10.621 3.577 50.983 1.00 0.00 C +ATOM 1055 CG ARG A 66 -9.640 3.897 52.096 1.00 0.00 C +ATOM 1056 CD ARG A 66 -9.516 5.397 52.289 1.00 0.00 C +ATOM 1057 NE ARG A 66 -10.774 5.998 52.718 1.00 0.00 N +ATOM 1058 CZ ARG A 66 -10.996 7.308 52.757 1.00 0.00 C +ATOM 1059 NH1 ARG A 66 -10.044 8.154 52.378 1.00 0.00 N +ATOM 1060 NH2 ARG A 66 -12.170 7.775 53.167 1.00 0.00 N +ATOM 1061 H ARG A 66 -8.878 2.041 49.699 1.00 0.00 H +ATOM 1062 HA ARG A 66 -11.143 1.609 51.588 1.00 0.00 H +ATOM 1063 HB2 ARG A 66 -10.279 4.078 50.079 1.00 0.00 H +ATOM 1064 HB3 ARG A 66 -11.606 3.968 51.243 1.00 0.00 H +ATOM 1065 HG2 ARG A 66 -9.973 3.433 53.025 1.00 0.00 H +ATOM 1066 HG3 ARG A 66 -8.655 3.503 51.847 1.00 0.00 H +ATOM 1067 HD2 ARG A 66 -8.753 5.590 53.045 1.00 0.00 H +ATOM 1068 HD3 ARG A 66 -9.192 5.844 51.348 1.00 0.00 H +ATOM 1069 HE ARG A 66 -11.516 5.377 53.005 1.00 0.00 H +ATOM 1070 HH11 ARG A 66 -9.156 7.801 52.056 1.00 0.00 H +ATOM 1071 HH12 ARG A 66 -10.238 9.147 52.360 1.00 0.00 H +ATOM 1072 HH21 ARG A 66 -12.945 7.154 53.307 1.00 0.00 H +ATOM 1073 HH22 ARG A 66 -12.296 8.773 53.154 1.00 0.00 H +ATOM 1074 N PHE A 67 -11.399 1.962 48.336 1.00 0.00 N +ATOM 1075 CA PHE A 67 -12.332 1.917 47.214 1.00 0.00 C +ATOM 1076 C PHE A 67 -11.919 0.897 46.158 1.00 0.00 C +ATOM 1077 O PHE A 67 -10.736 0.728 45.865 1.00 0.00 O +ATOM 1078 CB PHE A 67 -12.461 3.305 46.587 1.00 0.00 C +ATOM 1079 CG PHE A 67 -12.915 4.365 47.554 1.00 0.00 C +ATOM 1080 CD1 PHE A 67 -14.264 4.566 47.801 1.00 0.00 C +ATOM 1081 CD2 PHE A 67 -11.994 5.159 48.218 1.00 0.00 C +ATOM 1082 CE1 PHE A 67 -14.690 5.540 48.689 1.00 0.00 C +ATOM 1083 CE2 PHE A 67 -12.413 6.136 49.109 1.00 0.00 C +ATOM 1084 CZ PHE A 67 -13.764 6.325 49.344 1.00 0.00 C +ATOM 1085 H PHE A 67 -10.421 2.115 48.139 1.00 0.00 H +ATOM 1086 HA PHE A 67 -13.321 1.633 47.568 1.00 0.00 H +ATOM 1087 HB2 PHE A 67 -11.489 3.577 46.183 1.00 0.00 H +ATOM 1088 HB3 PHE A 67 -13.169 3.256 45.760 1.00 0.00 H +ATOM 1089 HD1 PHE A 67 -14.996 3.955 47.293 1.00 0.00 H +ATOM 1090 HD2 PHE A 67 -10.937 5.025 48.032 1.00 0.00 H +ATOM 1091 HE1 PHE A 67 -15.745 5.674 48.870 1.00 0.00 H +ATOM 1092 HE2 PHE A 67 -11.681 6.743 49.621 1.00 0.00 H +ATOM 1093 HZ PHE A 67 -14.095 7.056 50.067 1.00 0.00 H +ATOM 1094 N ASP A 68 -12.913 0.219 45.597 1.00 0.00 N +ATOM 1095 CA ASP A 68 -12.688 -0.814 44.592 1.00 0.00 C +ATOM 1096 C ASP A 68 -13.410 -0.396 43.312 1.00 0.00 C +ATOM 1097 O ASP A 68 -14.245 0.512 43.341 1.00 0.00 O +ATOM 1098 CB ASP A 68 -13.178 -2.176 45.116 1.00 0.00 C +ATOM 1099 CG ASP A 68 -12.895 -3.331 44.159 1.00 0.00 C +ATOM 1100 OD1 ASP A 68 -13.464 -4.424 44.373 1.00 0.00 O +ATOM 1101 OD2 ASP A 68 -12.116 -3.156 43.198 1.00 0.00 O +ATOM 1102 H ASP A 68 -13.868 0.410 45.866 1.00 0.00 H +ATOM 1103 HA ASP A 68 -11.625 -0.904 44.367 1.00 0.00 H +ATOM 1104 HB2 ASP A 68 -12.669 -2.390 46.057 1.00 0.00 H +ATOM 1105 HB3 ASP A 68 -14.239 -2.099 45.318 1.00 0.00 H +ATOM 1106 N LYS A 69 -13.080 -1.029 42.189 1.00 0.00 N +ATOM 1107 CA LYS A 69 -13.733 -0.695 40.927 1.00 0.00 C +ATOM 1108 C LYS A 69 -15.207 -1.074 40.948 1.00 0.00 C +ATOM 1109 O LYS A 69 -15.569 -2.191 41.320 1.00 0.00 O +ATOM 1110 CB LYS A 69 -13.051 -1.382 39.741 1.00 0.00 C +ATOM 1111 CG LYS A 69 -13.916 -1.338 38.487 1.00 0.00 C +ATOM 1112 CD LYS A 69 -13.204 -1.775 37.226 1.00 0.00 C +ATOM 1113 CE LYS A 69 -14.174 -1.720 36.049 1.00 0.00 C +ATOM 1114 NZ LYS A 69 -13.543 -2.008 34.727 1.00 0.00 N +ATOM 1115 H LYS A 69 -12.357 -1.731 42.190 1.00 0.00 H +ATOM 1116 HA LYS A 69 -13.664 0.376 40.768 1.00 0.00 H +ATOM 1117 HB2 LYS A 69 -12.097 -0.889 39.551 1.00 0.00 H +ATOM 1118 HB3 LYS A 69 -12.860 -2.426 39.991 1.00 0.00 H +ATOM 1119 HG2 LYS A 69 -14.781 -1.992 38.612 1.00 0.00 H +ATOM 1120 HG3 LYS A 69 -14.266 -0.315 38.336 1.00 0.00 H +ATOM 1121 HD2 LYS A 69 -12.359 -1.112 37.037 1.00 0.00 H +ATOM 1122 HD3 LYS A 69 -12.850 -2.772 37.378 1.00 0.00 H +ATOM 1123 HE2 LYS A 69 -14.976 -2.438 36.224 1.00 0.00 H +ATOM 1124 HE3 LYS A 69 -14.615 -0.723 36.013 1.00 0.00 H +ATOM 1125 HZ1 LYS A 69 -13.175 -2.949 34.726 1.00 0.00 H +ATOM 1126 HZ2 LYS A 69 -14.234 -1.932 33.992 1.00 0.00 H +ATOM 1127 HZ3 LYS A 69 -12.799 -1.347 34.551 1.00 0.00 H +ATOM 1128 N ASN A 70 -16.052 -0.133 40.547 1.00 0.00 N +ATOM 1129 CA ASN A 70 -17.472 -0.403 40.397 1.00 0.00 C +ATOM 1130 C ASN A 70 -17.870 -0.496 38.931 1.00 0.00 C +ATOM 1131 O ASN A 70 -17.368 0.249 38.087 1.00 0.00 O +ATOM 1132 CB ASN A 70 -18.304 0.679 41.083 1.00 0.00 C +ATOM 1133 CG ASN A 70 -19.793 0.433 40.957 1.00 0.00 C +ATOM 1134 ND2 ASN A 70 -20.549 1.494 40.692 1.00 0.00 N +ATOM 1135 OD1 ASN A 70 -20.260 -0.698 41.089 1.00 0.00 O +ATOM 1136 H ASN A 70 -15.702 0.772 40.267 1.00 0.00 H +ATOM 1137 HA ASN A 70 -17.723 -1.350 40.874 1.00 0.00 H +ATOM 1138 HB2 ASN A 70 -18.052 0.709 42.135 1.00 0.00 H +ATOM 1139 HB3 ASN A 70 -18.056 1.644 40.652 1.00 0.00 H +ATOM 1140 HD21 ASN A 70 -21.553 1.390 40.642 1.00 0.00 H +ATOM 1141 HD22 ASN A 70 -20.128 2.407 40.600 1.00 0.00 H +ATOM 1142 N LEU A 71 -18.767 -1.428 38.633 1.00 0.00 N +ATOM 1143 CA LEU A 71 -19.436 -1.448 37.347 1.00 0.00 C +ATOM 1144 C LEU A 71 -20.572 -0.436 37.379 1.00 0.00 C +ATOM 1145 O LEU A 71 -21.578 -0.654 38.057 1.00 0.00 O +ATOM 1146 CB LEU A 71 -19.974 -2.844 37.032 1.00 0.00 C +ATOM 1147 CG LEU A 71 -18.967 -3.996 37.007 1.00 0.00 C +ATOM 1148 CD1 LEU A 71 -19.645 -5.264 36.528 1.00 0.00 C +ATOM 1149 CD2 LEU A 71 -17.769 -3.664 36.129 1.00 0.00 C +ATOM 1150 H LEU A 71 -19.133 -2.018 39.368 1.00 0.00 H +ATOM 1151 HA LEU A 71 -18.737 -1.164 36.560 1.00 0.00 H +ATOM 1152 HB2 LEU A 71 -20.742 -3.097 37.764 1.00 0.00 H +ATOM 1153 HB3 LEU A 71 -20.462 -2.793 36.056 1.00 0.00 H +ATOM 1154 HG LEU A 71 -18.606 -4.166 38.022 1.00 0.00 H +ATOM 1155 HD11 LEU A 71 -18.974 -6.113 36.662 1.00 0.00 H +ATOM 1156 HD12 LEU A 71 -20.563 -5.433 37.087 1.00 0.00 H +ATOM 1157 HD13 LEU A 71 -19.899 -5.178 35.471 1.00 0.00 H +ATOM 1158 HD21 LEU A 71 -17.110 -4.531 36.073 1.00 0.00 H +ATOM 1159 HD22 LEU A 71 -18.098 -3.404 35.123 1.00 0.00 H +ATOM 1160 HD23 LEU A 71 -17.204 -2.836 36.556 1.00 0.00 H +ATOM 1161 N SER A 72 -20.406 0.675 36.664 1.00 0.00 N +ATOM 1162 CA SER A 72 -21.470 1.670 36.527 1.00 0.00 C +ATOM 1163 C SER A 72 -22.637 1.053 35.774 1.00 0.00 C +ATOM 1164 O SER A 72 -22.515 -0.047 35.235 1.00 0.00 O +ATOM 1165 CB SER A 72 -20.969 2.914 35.796 1.00 0.00 C +ATOM 1166 OG SER A 72 -20.638 2.609 34.451 1.00 0.00 O +ATOM 1167 H SER A 72 -19.551 0.816 36.148 1.00 0.00 H +ATOM 1168 HA SER A 72 -21.806 1.969 37.521 1.00 0.00 H +ATOM 1169 HB2 SER A 72 -21.745 3.680 35.807 1.00 0.00 H +ATOM 1170 HB3 SER A 72 -20.091 3.304 36.304 1.00 0.00 H +ATOM 1171 HG SER A 72 -20.258 3.396 34.050 1.00 0.00 H +ATOM 1172 N GLN A 73 -23.767 1.748 35.728 1.00 0.00 N +ATOM 1173 CA GLN A 73 -24.914 1.211 35.006 1.00 0.00 C +ATOM 1174 C GLN A 73 -24.541 1.015 33.534 1.00 0.00 C +ATOM 1175 O GLN A 73 -25.015 0.082 32.888 1.00 0.00 O +ATOM 1176 CB GLN A 73 -26.139 2.122 35.139 1.00 0.00 C +ATOM 1177 CG GLN A 73 -27.437 1.450 34.698 1.00 0.00 C +ATOM 1178 CD GLN A 73 -28.581 2.431 34.487 1.00 0.00 C +ATOM 1179 NE2 GLN A 73 -29.785 1.902 34.300 1.00 0.00 N +ATOM 1180 OE1 GLN A 73 -28.383 3.647 34.484 1.00 0.00 O +ATOM 1181 H GLN A 73 -23.850 2.638 36.200 1.00 0.00 H +ATOM 1182 HA GLN A 73 -25.162 0.240 35.437 1.00 0.00 H +ATOM 1183 HB2 GLN A 73 -26.251 2.429 36.180 1.00 0.00 H +ATOM 1184 HB3 GLN A 73 -25.956 3.014 34.538 1.00 0.00 H +ATOM 1185 HG2 GLN A 73 -27.279 0.923 33.761 1.00 0.00 H +ATOM 1186 HG3 GLN A 73 -27.727 0.713 35.448 1.00 0.00 H +ATOM 1187 HE21 GLN A 73 -30.574 2.519 34.175 1.00 0.00 H +ATOM 1188 HE22 GLN A 73 -29.911 0.903 34.342 1.00 0.00 H +ATOM 1189 N ALA A 74 -23.672 1.886 33.022 1.00 0.00 N +ATOM 1190 CA ALA A 74 -23.171 1.772 31.655 1.00 0.00 C +ATOM 1191 C ALA A 74 -22.471 0.437 31.434 1.00 0.00 C +ATOM 1192 O ALA A 74 -22.859 -0.334 30.558 1.00 0.00 O +ATOM 1193 CB ALA A 74 -22.224 2.921 31.333 1.00 0.00 C +ATOM 1194 H ALA A 74 -23.318 2.636 33.597 1.00 0.00 H +ATOM 1195 HA ALA A 74 -24.020 1.833 30.972 1.00 0.00 H +ATOM 1196 HB1 ALA A 74 -21.350 2.906 31.980 1.00 0.00 H +ATOM 1197 HB2 ALA A 74 -21.893 2.830 30.298 1.00 0.00 H +ATOM 1198 HB3 ALA A 74 -22.744 3.872 31.450 1.00 0.00 H +ATOM 1199 N LEU A 75 -21.441 0.165 32.230 1.00 0.00 N +ATOM 1200 CA LEU A 75 -20.698 -1.084 32.106 1.00 0.00 C +ATOM 1201 C LEU A 75 -21.575 -2.315 32.341 1.00 0.00 C +ATOM 1202 O LEU A 75 -21.333 -3.368 31.749 1.00 0.00 O +ATOM 1203 CB LEU A 75 -19.511 -1.098 33.073 1.00 0.00 C +ATOM 1204 CG LEU A 75 -18.266 -0.325 32.638 1.00 0.00 C +ATOM 1205 CD1 LEU A 75 -17.141 -0.543 33.634 1.00 0.00 C +ATOM 1206 CD2 LEU A 75 -17.832 -0.735 31.237 1.00 0.00 C +ATOM 1207 H LEU A 75 -21.168 0.825 32.944 1.00 0.00 H +ATOM 1208 HA LEU A 75 -20.359 -1.172 31.080 1.00 0.00 H +ATOM 1209 HB2 LEU A 75 -19.840 -0.732 34.047 1.00 0.00 H +ATOM 1210 HB3 LEU A 75 -19.210 -2.138 33.210 1.00 0.00 H +ATOM 1211 HG LEU A 75 -18.508 0.739 32.622 1.00 0.00 H +ATOM 1212 HD11 LEU A 75 -16.269 0.040 33.337 1.00 0.00 H +ATOM 1213 HD12 LEU A 75 -17.456 -0.219 34.626 1.00 0.00 H +ATOM 1214 HD13 LEU A 75 -16.869 -1.599 33.671 1.00 0.00 H +ATOM 1215 HD21 LEU A 75 -16.922 -0.190 30.981 1.00 0.00 H +ATOM 1216 HD22 LEU A 75 -17.597 -1.789 31.205 1.00 0.00 H +ATOM 1217 HD23 LEU A 75 -18.565 -0.471 30.480 1.00 0.00 H +ATOM 1218 N LYS A 76 -22.584 -2.185 33.202 1.00 0.00 N +ATOM 1219 CA LYS A 76 -23.524 -3.280 33.460 1.00 0.00 C +ATOM 1220 C LYS A 76 -24.273 -3.644 32.180 1.00 0.00 C +ATOM 1221 O LYS A 76 -24.597 -4.809 31.936 1.00 0.00 O +ATOM 1222 CB LYS A 76 -24.523 -2.906 34.564 1.00 0.00 C +ATOM 1223 CG LYS A 76 -23.956 -2.884 35.987 1.00 0.00 C +ATOM 1224 CD LYS A 76 -25.083 -2.868 37.023 1.00 0.00 C +ATOM 1225 CE LYS A 76 -24.574 -2.863 38.468 1.00 0.00 C +ATOM 1226 NZ LYS A 76 -24.111 -1.519 38.923 1.00 0.00 N +ATOM 1227 H LYS A 76 -22.731 -1.303 33.673 1.00 0.00 H +ATOM 1228 HA LYS A 76 -22.965 -4.162 33.777 1.00 0.00 H +ATOM 1229 HB2 LYS A 76 -24.984 -1.946 34.347 1.00 0.00 H +ATOM 1230 HB3 LYS A 76 -25.316 -3.655 34.541 1.00 0.00 H +ATOM 1231 HG2 LYS A 76 -23.367 -3.789 36.141 1.00 0.00 H +ATOM 1232 HG3 LYS A 76 -23.305 -2.038 36.145 1.00 0.00 H +ATOM 1233 HD2 LYS A 76 -25.722 -1.998 36.861 1.00 0.00 H +ATOM 1234 HD3 LYS A 76 -25.689 -3.765 36.888 1.00 0.00 H +ATOM 1235 HE2 LYS A 76 -25.388 -3.182 39.121 1.00 0.00 H +ATOM 1236 HE3 LYS A 76 -23.758 -3.581 38.562 1.00 0.00 H +ATOM 1237 HZ1 LYS A 76 -23.771 -1.577 39.874 1.00 0.00 H +ATOM 1238 HZ2 LYS A 76 -23.360 -1.191 38.332 1.00 0.00 H +ATOM 1239 HZ3 LYS A 76 -24.872 -0.855 38.894 1.00 0.00 H +ATOM 1240 N PHE A 77 -24.542 -2.631 31.365 1.00 0.00 N +ATOM 1241 CA PHE A 77 -25.194 -2.829 30.079 1.00 0.00 C +ATOM 1242 C PHE A 77 -24.205 -3.347 29.041 1.00 0.00 C +ATOM 1243 O PHE A 77 -24.534 -4.234 28.253 1.00 0.00 O +ATOM 1244 CB PHE A 77 -25.842 -1.526 29.603 1.00 0.00 C +ATOM 1245 CG PHE A 77 -27.031 -1.107 30.424 1.00 0.00 C +ATOM 1246 CD1 PHE A 77 -27.823 -2.056 31.055 1.00 0.00 C +ATOM 1247 CD2 PHE A 77 -27.356 0.231 30.570 1.00 0.00 C +ATOM 1248 CE1 PHE A 77 -28.918 -1.678 31.813 1.00 0.00 C +ATOM 1249 CE2 PHE A 77 -28.453 0.615 31.329 1.00 0.00 C +ATOM 1250 CZ PHE A 77 -29.232 -0.343 31.951 1.00 0.00 C +ATOM 1251 H PHE A 77 -24.276 -1.692 31.626 1.00 0.00 H +ATOM 1252 HA PHE A 77 -25.932 -3.625 30.155 1.00 0.00 H +ATOM 1253 HB2 PHE A 77 -25.108 -0.723 29.588 1.00 0.00 H +ATOM 1254 HB3 PHE A 77 -26.190 -1.671 28.579 1.00 0.00 H +ATOM 1255 HD1 PHE A 77 -27.653 -3.117 30.984 1.00 0.00 H +ATOM 1256 HD2 PHE A 77 -26.743 0.990 30.104 1.00 0.00 H +ATOM 1257 HE1 PHE A 77 -29.539 -2.426 32.285 1.00 0.00 H +ATOM 1258 HE2 PHE A 77 -28.704 1.660 31.427 1.00 0.00 H +ATOM 1259 HZ PHE A 77 -30.100 -0.056 32.524 1.00 0.00 H +ATOM 1260 N VAL A 78 -22.990 -2.802 29.048 1.00 0.00 N +ATOM 1261 CA VAL A 78 -21.950 -3.223 28.106 1.00 0.00 C +ATOM 1262 C VAL A 78 -21.634 -4.701 28.309 1.00 0.00 C +ATOM 1263 O VAL A 78 -21.227 -5.406 27.387 1.00 0.00 O +ATOM 1264 CB VAL A 78 -20.665 -2.383 28.270 1.00 0.00 C +ATOM 1265 CG1 VAL A 78 -19.615 -2.792 27.249 1.00 0.00 C +ATOM 1266 CG2 VAL A 78 -20.978 -0.910 28.129 1.00 0.00 C +ATOM 1267 H VAL A 78 -22.777 -2.065 29.705 1.00 0.00 H +ATOM 1268 HA VAL A 78 -22.329 -3.088 27.092 1.00 0.00 H +ATOM 1269 HB VAL A 78 -20.264 -2.553 29.269 1.00 0.00 H +ATOM 1270 HG11 VAL A 78 -18.773 -2.101 27.294 1.00 0.00 H +ATOM 1271 HG12 VAL A 78 -19.235 -3.791 27.461 1.00 0.00 H +ATOM 1272 HG13 VAL A 78 -20.034 -2.772 26.242 1.00 0.00 H +ATOM 1273 HG21 VAL A 78 -20.283 -0.323 28.729 1.00 0.00 H +ATOM 1274 HG22 VAL A 78 -20.856 -0.616 27.086 1.00 0.00 H +ATOM 1275 HG23 VAL A 78 -21.996 -0.646 28.383 1.00 0.00 H +ATOM 1276 N ARG A 79 -21.855 -5.157 29.535 1.00 0.00 N +ATOM 1277 CA ARG A 79 -21.651 -6.545 29.923 1.00 0.00 C +ATOM 1278 C ARG A 79 -22.494 -7.505 29.070 1.00 0.00 C +ATOM 1279 O ARG A 79 -22.167 -8.685 28.941 1.00 0.00 O +ATOM 1280 CB ARG A 79 -21.975 -6.694 31.411 1.00 0.00 C +ATOM 1281 CG ARG A 79 -21.480 -7.953 32.073 1.00 0.00 C +ATOM 1282 CD ARG A 79 -21.657 -7.844 33.578 1.00 0.00 C +ATOM 1283 NE ARG A 79 -21.566 -9.143 34.235 1.00 0.00 N +ATOM 1284 CZ ARG A 79 -20.456 -9.634 34.770 1.00 0.00 C +ATOM 1285 NH1 ARG A 79 -19.333 -8.930 34.731 1.00 0.00 N +ATOM 1286 NH2 ARG A 79 -20.469 -10.827 35.347 1.00 0.00 N +ATOM 1287 H ARG A 79 -22.182 -4.520 30.248 1.00 0.00 H +ATOM 1288 HA ARG A 79 -20.599 -6.790 29.769 1.00 0.00 H +ATOM 1289 HB2 ARG A 79 -21.534 -5.855 31.946 1.00 0.00 H +ATOM 1290 HB3 ARG A 79 -23.055 -6.657 31.535 1.00 0.00 H +ATOM 1291 HG2 ARG A 79 -22.004 -8.825 31.679 1.00 0.00 H +ATOM 1292 HG3 ARG A 79 -20.425 -8.022 31.905 1.00 0.00 H +ATOM 1293 HD2 ARG A 79 -20.939 -7.133 33.988 1.00 0.00 H +ATOM 1294 HD3 ARG A 79 -22.656 -7.455 33.778 1.00 0.00 H +ATOM 1295 HE ARG A 79 -22.402 -9.707 34.261 1.00 0.00 H +ATOM 1296 HH11 ARG A 79 -19.311 -8.051 34.243 1.00 0.00 H +ATOM 1297 HH12 ARG A 79 -18.499 -9.317 35.146 1.00 0.00 H +ATOM 1298 HH21 ARG A 79 -19.617 -11.207 35.744 1.00 0.00 H +ATOM 1299 HH22 ARG A 79 -21.301 -11.395 35.333 1.00 0.00 H +ATOM 1300 N ASP A 80 -23.571 -6.993 28.477 1.00 0.00 N +ATOM 1301 CA ASP A 80 -24.387 -7.785 27.556 1.00 0.00 C +ATOM 1302 C ASP A 80 -23.647 -8.003 26.234 1.00 0.00 C +ATOM 1303 O ASP A 80 -24.009 -8.878 25.450 1.00 0.00 O +ATOM 1304 CB ASP A 80 -25.737 -7.108 27.293 1.00 0.00 C +ATOM 1305 CG ASP A 80 -26.595 -6.993 28.544 1.00 0.00 C +ATOM 1306 OD1 ASP A 80 -26.422 -7.812 29.473 1.00 0.00 O +ATOM 1307 OD2 ASP A 80 -27.451 -6.079 28.592 1.00 0.00 O +ATOM 1308 H ASP A 80 -23.823 -6.028 28.630 1.00 0.00 H +ATOM 1309 HA ASP A 80 -24.575 -8.764 27.999 1.00 0.00 H +ATOM 1310 HB2 ASP A 80 -25.574 -6.120 26.862 1.00 0.00 H +ATOM 1311 HB3 ASP A 80 -26.290 -7.702 26.564 1.00 0.00 H +ATOM 1312 N ILE A 81 -22.613 -7.197 26.000 1.00 0.00 N +ATOM 1313 CA ILE A 81 -21.768 -7.321 24.815 1.00 0.00 C +ATOM 1314 C ILE A 81 -20.467 -8.050 25.129 1.00 0.00 C +ATOM 1315 O ILE A 81 -20.065 -8.968 24.411 1.00 0.00 O +ATOM 1316 CB ILE A 81 -21.410 -5.939 24.221 1.00 0.00 C +ATOM 1317 CG1 ILE A 81 -22.670 -5.111 23.968 1.00 0.00 C +ATOM 1318 CG2 ILE A 81 -20.588 -6.096 22.946 1.00 0.00 C +ATOM 1319 CD1 ILE A 81 -22.383 -3.697 23.546 1.00 0.00 C +ATOM 1320 H ILE A 81 -22.415 -6.467 26.661 1.00 0.00 H +ATOM 1321 HA ILE A 81 -22.294 -7.887 24.047 1.00 0.00 H +ATOM 1322 HB ILE A 81 -20.792 -5.394 24.933 1.00 0.00 H +ATOM 1323 HG12 ILE A 81 -23.279 -5.593 23.203 1.00 0.00 H +ATOM 1324 HG13 ILE A 81 -23.258 -5.042 24.883 1.00 0.00 H +ATOM 1325 HG21 ILE A 81 -20.338 -5.127 22.517 1.00 0.00 H +ATOM 1326 HG22 ILE A 81 -19.644 -6.594 23.156 1.00 0.00 H +ATOM 1327 HG23 ILE A 81 -21.145 -6.676 22.209 1.00 0.00 H +ATOM 1328 HD11 ILE A 81 -23.302 -3.114 23.594 1.00 0.00 H +ATOM 1329 HD12 ILE A 81 -21.654 -3.249 24.221 1.00 0.00 H +ATOM 1330 HD13 ILE A 81 -22.009 -3.663 22.523 1.00 0.00 H +ATOM 1331 N ALA A 82 -19.815 -7.630 26.211 1.00 0.00 N +ATOM 1332 CA ALA A 82 -18.471 -8.101 26.532 1.00 0.00 C +ATOM 1333 C ALA A 82 -18.421 -9.121 27.673 1.00 0.00 C +ATOM 1334 O ALA A 82 -17.339 -9.585 28.035 1.00 0.00 O +ATOM 1335 CB ALA A 82 -17.582 -6.919 26.864 1.00 0.00 C +ATOM 1336 H ALA A 82 -20.209 -6.891 26.774 1.00 0.00 H +ATOM 1337 HA ALA A 82 -18.038 -8.586 25.656 1.00 0.00 H +ATOM 1338 HB1 ALA A 82 -16.569 -7.256 27.078 1.00 0.00 H +ATOM 1339 HB2 ALA A 82 -17.551 -6.237 26.013 1.00 0.00 H +ATOM 1340 HB3 ALA A 82 -17.977 -6.386 27.730 1.00 0.00 H +ATOM 1341 N GLY A 83 -19.578 -9.469 28.232 1.00 0.00 N +ATOM 1342 CA GLY A 83 -19.643 -10.449 29.305 1.00 0.00 C +ATOM 1343 C GLY A 83 -18.751 -10.118 30.488 1.00 0.00 C +ATOM 1344 O GLY A 83 -18.657 -8.959 30.901 1.00 0.00 O +ATOM 1345 H GLY A 83 -20.444 -9.069 27.900 1.00 0.00 H +ATOM 1346 HA2 GLY A 83 -20.668 -10.546 29.658 1.00 0.00 H +ATOM 1347 HA3 GLY A 83 -19.347 -11.415 28.907 1.00 0.00 H +ATOM 1348 N ASP A 84 -18.090 -11.136 31.034 1.00 0.00 N +ATOM 1349 CA ASP A 84 -17.152 -10.928 32.133 1.00 0.00 C +ATOM 1350 C ASP A 84 -15.721 -10.828 31.598 1.00 0.00 C +ATOM 1351 O ASP A 84 -14.789 -11.430 32.139 1.00 0.00 O +ATOM 1352 CB ASP A 84 -17.273 -12.047 33.183 1.00 0.00 C +ATOM 1353 CG ASP A 84 -17.013 -13.435 32.611 1.00 0.00 C +ATOM 1354 OD1 ASP A 84 -17.133 -13.616 31.380 1.00 0.00 O +ATOM 1355 OD2 ASP A 84 -16.690 -14.350 33.400 1.00 0.00 O +ATOM 1356 H ASP A 84 -18.188 -12.073 30.662 1.00 0.00 H +ATOM 1357 HA ASP A 84 -17.381 -9.991 32.639 1.00 0.00 H +ATOM 1358 HB2 ASP A 84 -16.583 -11.856 34.006 1.00 0.00 H +ATOM 1359 HB3 ASP A 84 -18.285 -12.029 33.589 1.00 0.00 H +ATOM 1360 N GLY A 85 -15.560 -10.058 30.525 1.00 0.00 N +ATOM 1361 CA GLY A 85 -14.249 -9.762 29.982 1.00 0.00 C +ATOM 1362 C GLY A 85 -13.505 -8.828 30.914 1.00 0.00 C +ATOM 1363 O GLY A 85 -14.057 -8.383 31.919 1.00 0.00 O +ATOM 1364 H GLY A 85 -16.366 -9.631 30.090 1.00 0.00 H +ATOM 1365 HA2 GLY A 85 -13.688 -10.687 29.853 1.00 0.00 H +ATOM 1366 HA3 GLY A 85 -14.364 -9.287 29.009 1.00 0.00 H +ATOM 1367 N LEU A 86 -12.258 -8.516 30.580 1.00 0.00 N +ATOM 1368 CA LEU A 86 -11.398 -7.746 31.476 1.00 0.00 C +ATOM 1369 C LEU A 86 -11.988 -6.413 31.937 1.00 0.00 C +ATOM 1370 O LEU A 86 -11.799 -6.018 33.085 1.00 0.00 O +ATOM 1371 CB LEU A 86 -10.046 -7.499 30.810 1.00 0.00 C +ATOM 1372 CG LEU A 86 -8.983 -8.543 31.147 1.00 0.00 C +ATOM 1373 CD1 LEU A 86 -7.721 -8.276 30.359 1.00 0.00 C +ATOM 1374 CD2 LEU A 86 -8.700 -8.522 32.643 1.00 0.00 C +ATOM 1375 H LEU A 86 -11.854 -8.903 29.737 1.00 0.00 H +ATOM 1376 HA LEU A 86 -11.256 -8.345 32.375 1.00 0.00 H +ATOM 1377 HB2 LEU A 86 -10.180 -7.457 29.727 1.00 0.00 H +ATOM 1378 HB3 LEU A 86 -9.665 -6.522 31.115 1.00 0.00 H +ATOM 1379 HG LEU A 86 -9.347 -9.535 30.873 1.00 0.00 H +ATOM 1380 HD11 LEU A 86 -6.942 -8.986 30.637 1.00 0.00 H +ATOM 1381 HD12 LEU A 86 -7.965 -8.404 29.310 1.00 0.00 H +ATOM 1382 HD13 LEU A 86 -7.364 -7.261 30.540 1.00 0.00 H +ATOM 1383 HD21 LEU A 86 -8.926 -7.548 33.080 1.00 0.00 H +ATOM 1384 HD22 LEU A 86 -9.302 -9.286 33.140 1.00 0.00 H +ATOM 1385 HD23 LEU A 86 -7.651 -8.747 32.844 1.00 0.00 H +ATOM 1386 N VAL A 87 -12.708 -5.732 31.050 1.00 0.00 N +ATOM 1387 CA VAL A 87 -13.218 -4.393 31.343 1.00 0.00 C +ATOM 1388 C VAL A 87 -14.507 -4.423 32.162 1.00 0.00 C +ATOM 1389 O VAL A 87 -14.717 -3.580 33.033 1.00 0.00 O +ATOM 1390 CB VAL A 87 -13.475 -3.594 30.044 1.00 0.00 C +ATOM 1391 CG1 VAL A 87 -13.928 -2.180 30.360 1.00 0.00 C +ATOM 1392 CG2 VAL A 87 -12.230 -3.561 29.187 1.00 0.00 C +ATOM 1393 H VAL A 87 -12.851 -6.110 30.123 1.00 0.00 H +ATOM 1394 HA VAL A 87 -12.463 -3.856 31.918 1.00 0.00 H +ATOM 1395 HB VAL A 87 -14.262 -4.090 29.473 1.00 0.00 H +ATOM 1396 HG11 VAL A 87 -13.982 -1.595 29.440 1.00 0.00 H +ATOM 1397 HG12 VAL A 87 -14.925 -2.182 30.802 1.00 0.00 H +ATOM 1398 HG13 VAL A 87 -13.226 -1.698 31.043 1.00 0.00 H +ATOM 1399 HG21 VAL A 87 -12.449 -3.066 28.240 1.00 0.00 H +ATOM 1400 HG22 VAL A 87 -11.442 -3.008 29.700 1.00 0.00 H +ATOM 1401 HG23 VAL A 87 -11.862 -4.559 28.972 1.00 0.00 H +ATOM 1402 N THR A 88 -15.364 -5.402 31.886 1.00 0.00 N +ATOM 1403 CA THR A 88 -16.713 -5.420 32.450 1.00 0.00 C +ATOM 1404 C THR A 88 -16.950 -6.482 33.530 1.00 0.00 C +ATOM 1405 O THR A 88 -18.095 -6.816 33.826 1.00 0.00 O +ATOM 1406 CB THR A 88 -17.766 -5.626 31.338 1.00 0.00 C +ATOM 1407 CG2 THR A 88 -18.029 -4.324 30.601 1.00 0.00 C +ATOM 1408 OG1 THR A 88 -17.290 -6.602 30.404 1.00 0.00 O +ATOM 1409 H THR A 88 -15.140 -6.090 31.180 1.00 0.00 H +ATOM 1410 HA THR A 88 -16.929 -4.462 32.922 1.00 0.00 H +ATOM 1411 HB THR A 88 -18.723 -5.958 31.739 1.00 0.00 H +ATOM 1412 HG1 THR A 88 -17.752 -7.433 30.568 1.00 0.00 H +ATOM 1413 HG21 THR A 88 -18.642 -4.526 29.723 1.00 0.00 H +ATOM 1414 HG22 THR A 88 -18.589 -3.666 31.261 1.00 0.00 H +ATOM 1415 HG23 THR A 88 -17.095 -3.859 30.285 1.00 0.00 H +ATOM 1416 N SER A 89 -15.881 -7.005 34.121 1.00 0.00 N +ATOM 1417 CA SER A 89 -16.019 -7.967 35.215 1.00 0.00 C +ATOM 1418 C SER A 89 -15.585 -7.351 36.542 1.00 0.00 C +ATOM 1419 O SER A 89 -14.707 -6.491 36.572 1.00 0.00 O +ATOM 1420 CB SER A 89 -15.209 -9.233 34.933 1.00 0.00 C +ATOM 1421 OG SER A 89 -13.833 -8.932 34.783 1.00 0.00 O +ATOM 1422 H SER A 89 -14.953 -6.748 33.816 1.00 0.00 H +ATOM 1423 HA SER A 89 -17.049 -8.280 35.333 1.00 0.00 H +ATOM 1424 HB2 SER A 89 -15.334 -9.933 35.761 1.00 0.00 H +ATOM 1425 HB3 SER A 89 -15.573 -9.698 34.023 1.00 0.00 H +ATOM 1426 HG SER A 89 -13.674 -8.757 33.850 1.00 0.00 H +ATOM 1427 N TRP A 90 -16.207 -7.793 37.633 1.00 0.00 N +ATOM 1428 CA TRP A 90 -15.862 -7.313 38.973 1.00 0.00 C +ATOM 1429 C TRP A 90 -14.469 -7.759 39.393 1.00 0.00 C +ATOM 1430 O TRP A 90 -13.976 -8.791 38.937 1.00 0.00 O +ATOM 1431 CB TRP A 90 -16.876 -7.808 40.006 1.00 0.00 C +ATOM 1432 CG TRP A 90 -18.262 -7.324 39.784 1.00 0.00 C +ATOM 1433 CD1 TRP A 90 -19.246 -7.947 39.073 1.00 0.00 C +ATOM 1434 CD2 TRP A 90 -18.835 -6.109 40.283 1.00 0.00 C +ATOM 1435 CE2 TRP A 90 -20.170 -6.060 39.832 1.00 0.00 C +ATOM 1436 CE3 TRP A 90 -18.347 -5.057 41.067 1.00 0.00 C +ATOM 1437 NE1 TRP A 90 -20.396 -7.193 39.094 1.00 0.00 N +ATOM 1438 CZ2 TRP A 90 -21.024 -5.002 40.137 1.00 0.00 C +ATOM 1439 CZ3 TRP A 90 -19.196 -4.005 41.368 1.00 0.00 C +ATOM 1440 CH2 TRP A 90 -20.519 -3.986 40.904 1.00 0.00 C +ATOM 1441 H TRP A 90 -16.899 -8.527 37.555 1.00 0.00 H +ATOM 1442 HA TRP A 90 -15.891 -6.223 38.969 1.00 0.00 H +ATOM 1443 HB2 TRP A 90 -16.890 -8.887 40.049 1.00 0.00 H +ATOM 1444 HB3 TRP A 90 -16.561 -7.462 40.991 1.00 0.00 H +ATOM 1445 HD1 TRP A 90 -19.153 -8.902 38.588 1.00 0.00 H +ATOM 1446 HE1 TRP A 90 -21.260 -7.464 38.648 1.00 0.00 H +ATOM 1447 HE3 TRP A 90 -17.335 -5.070 41.442 1.00 0.00 H +ATOM 1448 HZ2 TRP A 90 -22.046 -4.990 39.790 1.00 0.00 H +ATOM 1449 HZ3 TRP A 90 -18.834 -3.184 41.971 1.00 0.00 H +ATOM 1450 HH2 TRP A 90 -21.159 -3.157 41.171 1.00 0.00 H +ATOM 1451 N THR A 91 -13.847 -6.990 40.281 1.00 0.00 N +ATOM 1452 CA THR A 91 -12.544 -7.359 40.816 1.00 0.00 C +ATOM 1453 C THR A 91 -12.582 -8.675 41.605 1.00 0.00 C +ATOM 1454 O THR A 91 -11.607 -9.417 41.599 1.00 0.00 O +ATOM 1455 CB THR A 91 -11.968 -6.261 41.737 1.00 0.00 C +ATOM 1456 CG2 THR A 91 -10.533 -6.587 42.130 1.00 0.00 C +ATOM 1457 OG1 THR A 91 -11.980 -5.004 41.055 1.00 0.00 O +ATOM 1458 H THR A 91 -14.290 -6.153 40.631 1.00 0.00 H +ATOM 1459 HA THR A 91 -11.861 -7.491 39.974 1.00 0.00 H +ATOM 1460 HB THR A 91 -12.582 -6.181 42.634 1.00 0.00 H +ATOM 1461 HG1 THR A 91 -11.967 -4.312 41.729 1.00 0.00 H +ATOM 1462 HG21 THR A 91 -10.090 -5.720 42.620 1.00 0.00 H +ATOM 1463 HG22 THR A 91 -10.510 -7.414 42.839 1.00 0.00 H +ATOM 1464 HG23 THR A 91 -9.943 -6.839 41.248 1.00 0.00 H +ATOM 1465 N HIE A 92 -13.677 -8.992 42.286 1.00 0.00 N +ATOM 1466 CA HIE A 92 -13.633 -10.199 43.114 1.00 0.00 C +ATOM 1467 C HIE A 92 -14.265 -11.398 42.410 1.00 0.00 C +ATOM 1468 O HIE A 92 -13.947 -12.541 42.730 1.00 0.00 O +ATOM 1469 CB HIE A 92 -14.267 -9.939 44.478 1.00 0.00 C +ATOM 1470 CG HIE A 92 -13.512 -8.937 45.299 1.00 0.00 C +ATOM 1471 CD2 HIE A 92 -13.923 -7.823 45.948 1.00 0.00 C +ATOM 1472 ND1 HIE A 92 -12.148 -9.014 45.496 1.00 0.00 N +ATOM 1473 CE1 HIE A 92 -11.755 -7.996 46.241 1.00 0.00 C +ATOM 1474 NE2 HIE A 92 -12.812 -7.259 46.530 1.00 0.00 N +ATOM 1475 H HIE A 92 -14.483 -8.385 42.312 1.00 0.00 H +ATOM 1476 HA HIE A 92 -12.605 -10.489 43.328 1.00 0.00 H +ATOM 1477 HB2 HIE A 92 -15.292 -9.591 44.339 1.00 0.00 H +ATOM 1478 HB3 HIE A 92 -14.300 -10.875 45.037 1.00 0.00 H +ATOM 1479 HD2 HIE A 92 -14.932 -7.438 45.984 1.00 0.00 H +ATOM 1480 HE1 HIE A 92 -10.737 -7.791 46.542 1.00 0.00 H +ATOM 1481 HE2 HIE A 92 -12.804 -6.391 47.046 1.00 0.00 H +ATOM 1482 N GLU A 93 -15.141 -11.128 41.446 1.00 0.00 N +ATOM 1483 CA GLU A 93 -15.464 -12.091 40.392 1.00 0.00 C +ATOM 1484 C GLU A 93 -14.252 -12.333 39.492 1.00 0.00 C +ATOM 1485 O GLU A 93 -14.043 -11.561 38.545 1.00 0.00 O +ATOM 1486 CB GLU A 93 -16.639 -11.580 39.542 1.00 0.00 C +ATOM 1487 CG GLU A 93 -17.003 -12.480 38.372 1.00 0.00 C +ATOM 1488 CD GLU A 93 -17.873 -11.782 37.326 1.00 0.00 C +ATOM 1489 OE1 GLU A 93 -18.035 -10.538 37.378 1.00 0.00 O +ATOM 1490 OE2 GLU A 93 -18.404 -12.492 36.445 1.00 0.00 O +ATOM 1491 H GLU A 93 -15.388 -10.167 41.264 1.00 0.00 H +ATOM 1492 HA GLU A 93 -15.760 -13.036 40.850 1.00 0.00 H +ATOM 1493 HB2 GLU A 93 -17.517 -11.422 40.169 1.00 0.00 H +ATOM 1494 HB3 GLU A 93 -16.323 -10.632 39.120 1.00 0.00 H +ATOM 1495 HG2 GLU A 93 -16.119 -12.847 37.854 1.00 0.00 H +ATOM 1496 HG3 GLU A 93 -17.536 -13.350 38.760 1.00 0.00 H +ATOM 1497 N LYS A 94 -13.440 -13.362 39.766 1.00 0.00 N +ATOM 1498 CA LYS A 94 -12.209 -13.498 38.960 1.00 0.00 C +ATOM 1499 C LYS A 94 -12.056 -14.669 38.006 1.00 0.00 C +ATOM 1500 O LYS A 94 -11.245 -15.571 38.204 1.00 0.00 O +ATOM 1501 CB LYS A 94 -10.942 -13.404 39.827 1.00 0.00 C +ATOM 1502 CG LYS A 94 -10.851 -14.053 41.173 1.00 0.00 C +ATOM 1503 CD LYS A 94 -10.115 -12.967 42.004 1.00 0.00 C +ATOM 1504 CE LYS A 94 -10.071 -13.161 43.461 1.00 0.00 C +ATOM 1505 NZ LYS A 94 -9.042 -12.182 43.966 1.00 0.00 N +ATOM 1506 H LYS A 94 -13.611 -13.976 40.550 1.00 0.00 H +ATOM 1507 HA LYS A 94 -12.108 -12.614 38.360 1.00 0.00 H +ATOM 1508 HB2 LYS A 94 -10.094 -13.745 39.243 1.00 0.00 H +ATOM 1509 HB3 LYS A 94 -10.788 -12.326 39.893 1.00 0.00 H +ATOM 1510 HG2 LYS A 94 -11.836 -14.232 41.603 1.00 0.00 H +ATOM 1511 HG3 LYS A 94 -10.278 -14.980 41.131 1.00 0.00 H +ATOM 1512 HD2 LYS A 94 -9.092 -12.914 41.637 1.00 0.00 H +ATOM 1513 HD3 LYS A 94 -10.594 -11.994 41.876 1.00 0.00 H +ATOM 1514 HE2 LYS A 94 -11.052 -12.963 43.898 1.00 0.00 H +ATOM 1515 HE3 LYS A 94 -9.758 -14.182 43.689 1.00 0.00 H +ATOM 1516 HZ1 LYS A 94 -8.153 -12.366 43.524 1.00 0.00 H +ATOM 1517 HZ2 LYS A 94 -9.340 -11.240 43.752 1.00 0.00 H +ATOM 1518 HZ3 LYS A 94 -8.942 -12.286 44.966 1.00 0.00 H +ATOM 1519 N ASN A 95 -12.867 -14.570 36.956 1.00 0.00 N +ATOM 1520 CA ASN A 95 -12.465 -14.856 35.600 1.00 0.00 C +ATOM 1521 C ASN A 95 -11.617 -13.615 35.213 1.00 0.00 C +ATOM 1522 O ASN A 95 -10.978 -13.593 34.155 1.00 0.00 O +ATOM 1523 CB ASN A 95 -13.686 -15.025 34.692 1.00 0.00 C +ATOM 1524 CG ASN A 95 -13.650 -16.292 33.828 1.00 0.00 C +ATOM 1525 ND2 ASN A 95 -14.837 -16.751 33.416 1.00 0.00 N +ATOM 1526 OD1 ASN A 95 -12.598 -16.850 33.543 1.00 0.00 O +ATOM 1527 H ASN A 95 -13.623 -13.904 37.033 1.00 0.00 H +ATOM 1528 HA ASN A 95 -11.840 -15.749 35.591 1.00 0.00 H +ATOM 1529 HB2 ASN A 95 -14.591 -15.064 35.301 1.00 0.00 H +ATOM 1530 HB3 ASN A 95 -13.790 -14.162 34.033 1.00 0.00 H +ATOM 1531 HD21 ASN A 95 -14.888 -17.581 32.845 1.00 0.00 H +ATOM 1532 HD22 ASN A 95 -15.676 -16.218 33.614 1.00 0.00 H +ATOM 1533 N TRP A 96 -11.631 -12.583 36.079 1.00 0.00 N +ATOM 1534 CA TRP A 96 -10.803 -11.365 35.942 1.00 0.00 C +ATOM 1535 C TRP A 96 -9.327 -11.615 36.236 1.00 0.00 C +ATOM 1536 O TRP A 96 -8.487 -11.531 35.339 1.00 0.00 O +ATOM 1537 CB TRP A 96 -11.282 -10.231 36.874 1.00 0.00 C +ATOM 1538 CG TRP A 96 -10.417 -8.964 36.779 1.00 0.00 C +ATOM 1539 CD1 TRP A 96 -10.501 -8.009 35.815 1.00 0.00 C +ATOM 1540 CD2 TRP A 96 -9.344 -8.547 37.656 1.00 0.00 C +ATOM 1541 CE2 TRP A 96 -8.843 -7.333 37.149 1.00 0.00 C +ATOM 1542 CE3 TRP A 96 -8.763 -9.079 38.813 1.00 0.00 C +ATOM 1543 NE1 TRP A 96 -9.566 -7.028 36.027 1.00 0.00 N +ATOM 1544 CZ2 TRP A 96 -7.789 -6.644 37.755 1.00 0.00 C +ATOM 1545 CZ3 TRP A 96 -7.717 -8.386 39.420 1.00 0.00 C +ATOM 1546 CH2 TRP A 96 -7.245 -7.184 38.888 1.00 0.00 C +ATOM 1547 H TRP A 96 -12.283 -12.605 36.846 1.00 0.00 H +ATOM 1548 HA TRP A 96 -10.887 -11.009 34.914 1.00 0.00 H +ATOM 1549 HB2 TRP A 96 -12.309 -9.975 36.620 1.00 0.00 H +ATOM 1550 HB3 TRP A 96 -11.287 -10.568 37.910 1.00 0.00 H +ATOM 1551 HD1 TRP A 96 -11.210 -8.028 34.999 1.00 0.00 H +ATOM 1552 HE1 TRP A 96 -9.419 -6.248 35.404 1.00 0.00 H +ATOM 1553 HE3 TRP A 96 -9.183 -9.957 39.271 1.00 0.00 H +ATOM 1554 HZ2 TRP A 96 -7.339 -5.794 37.268 1.00 0.00 H +ATOM 1555 HZ3 TRP A 96 -7.299 -8.746 40.345 1.00 0.00 H +ATOM 1556 HH2 TRP A 96 -6.420 -6.681 39.369 1.00 0.00 H +ATOM 1557 N LYS A 97 -9.019 -11.903 37.501 1.00 0.00 N +ATOM 1558 CA LYS A 97 -7.637 -12.118 37.937 1.00 0.00 C +ATOM 1559 C LYS A 97 -7.027 -13.249 37.141 1.00 0.00 C +ATOM 1560 O LYS A 97 -5.852 -13.216 36.788 1.00 0.00 O +ATOM 1561 CB LYS A 97 -7.574 -12.426 39.435 1.00 0.00 C +ATOM 1562 CG LYS A 97 -6.167 -12.542 40.013 1.00 0.00 C +ATOM 1563 CD LYS A 97 -5.449 -11.198 40.016 1.00 0.00 C +ATOM 1564 CE LYS A 97 -4.136 -11.258 40.787 1.00 0.00 C +ATOM 1565 NZ LYS A 97 -4.351 -11.540 42.236 1.00 0.00 N +ATOM 1566 H LYS A 97 -9.753 -11.943 38.192 1.00 0.00 H +ATOM 1567 HA LYS A 97 -7.079 -11.205 37.740 1.00 0.00 H +ATOM 1568 HB2 LYS A 97 -8.120 -11.672 39.997 1.00 0.00 H +ATOM 1569 HB3 LYS A 97 -8.045 -13.391 39.607 1.00 0.00 H +ATOM 1570 HG2 LYS A 97 -6.269 -12.901 41.038 1.00 0.00 H +ATOM 1571 HG3 LYS A 97 -5.586 -13.277 39.461 1.00 0.00 H +ATOM 1572 HD2 LYS A 97 -5.235 -10.892 38.992 1.00 0.00 H +ATOM 1573 HD3 LYS A 97 -6.080 -10.455 40.491 1.00 0.00 H +ATOM 1574 HE2 LYS A 97 -3.505 -12.039 40.356 1.00 0.00 H +ATOM 1575 HE3 LYS A 97 -3.622 -10.302 40.680 1.00 0.00 H +ATOM 1576 HZ1 LYS A 97 -3.455 -11.566 42.704 1.00 0.00 H +ATOM 1577 HZ2 LYS A 97 -4.932 -10.827 42.649 1.00 0.00 H +ATOM 1578 HZ3 LYS A 97 -4.771 -12.455 42.333 1.00 0.00 H +ATOM 1579 N LYS A 98 -7.855 -14.245 36.862 1.00 0.00 N +ATOM 1580 CA LYS A 98 -7.492 -15.349 35.996 1.00 0.00 C +ATOM 1581 C LYS A 98 -7.022 -14.841 34.629 1.00 0.00 C +ATOM 1582 O LYS A 98 -5.949 -15.215 34.158 1.00 0.00 O +ATOM 1583 CB LYS A 98 -8.686 -16.288 35.847 1.00 0.00 C +ATOM 1584 CG LYS A 98 -8.373 -17.644 35.283 1.00 0.00 C +ATOM 1585 CD LYS A 98 -9.650 -18.456 35.207 1.00 0.00 C +ATOM 1586 CE LYS A 98 -9.392 -19.852 34.693 1.00 0.00 C +ATOM 1587 NZ LYS A 98 -10.667 -20.584 34.460 1.00 0.00 N +ATOM 1588 H LYS A 98 -8.797 -14.224 37.223 1.00 0.00 H +ATOM 1589 HA LYS A 98 -6.672 -15.896 36.466 1.00 0.00 H +ATOM 1590 HB2 LYS A 98 -9.111 -16.442 36.840 1.00 0.00 H +ATOM 1591 HB3 LYS A 98 -9.447 -15.807 35.231 1.00 0.00 H +ATOM 1592 HG2 LYS A 98 -7.939 -17.545 34.287 1.00 0.00 H +ATOM 1593 HG3 LYS A 98 -7.667 -18.152 35.939 1.00 0.00 H +ATOM 1594 HD2 LYS A 98 -10.106 -18.524 36.196 1.00 0.00 H +ATOM 1595 HD3 LYS A 98 -10.345 -17.956 34.531 1.00 0.00 H +ATOM 1596 HE2 LYS A 98 -8.829 -19.788 33.762 1.00 0.00 H +ATOM 1597 HE3 LYS A 98 -8.797 -20.378 35.433 1.00 0.00 H +ATOM 1598 HZ1 LYS A 98 -11.252 -20.074 33.813 1.00 0.00 H +ATOM 1599 HZ2 LYS A 98 -10.461 -21.494 34.071 1.00 0.00 H +ATOM 1600 HZ3 LYS A 98 -11.150 -20.709 35.340 1.00 0.00 H +ATOM 1601 N ALA A 99 -7.817 -13.973 34.006 1.00 0.00 N +ATOM 1602 CA ALA A 99 -7.480 -13.434 32.688 1.00 0.00 C +ATOM 1603 C ALA A 99 -6.385 -12.376 32.774 1.00 0.00 C +ATOM 1604 O ALA A 99 -5.568 -12.248 31.866 1.00 0.00 O +ATOM 1605 CB ALA A 99 -8.719 -12.854 32.015 1.00 0.00 C +ATOM 1606 H ALA A 99 -8.697 -13.700 34.420 1.00 0.00 H +ATOM 1607 HA ALA A 99 -7.119 -14.250 32.062 1.00 0.00 H +ATOM 1608 HB1 ALA A 99 -8.461 -12.505 31.015 1.00 0.00 H +ATOM 1609 HB2 ALA A 99 -9.500 -13.608 31.932 1.00 0.00 H +ATOM 1610 HB3 ALA A 99 -9.099 -12.013 32.596 1.00 0.00 H +ATOM 1611 N HIE A 100 -6.384 -11.615 33.864 1.00 0.00 N +ATOM 1612 CA HIE A 100 -5.351 -10.618 34.117 1.00 0.00 C +ATOM 1613 C HIE A 100 -3.966 -11.265 34.102 1.00 0.00 C +ATOM 1614 O HIE A 100 -3.070 -10.807 33.395 1.00 0.00 O +ATOM 1615 CB HIE A 100 -5.611 -9.920 35.456 1.00 0.00 C +ATOM 1616 CG HIE A 100 -4.617 -8.853 35.800 1.00 0.00 C +ATOM 1617 CD2 HIE A 100 -4.408 -8.172 36.952 1.00 0.00 C +ATOM 1618 ND1 HIE A 100 -3.699 -8.363 34.897 1.00 0.00 N +ATOM 1619 CE1 HIE A 100 -2.961 -7.434 35.480 1.00 0.00 C +ATOM 1620 NE2 HIE A 100 -3.373 -7.298 36.727 1.00 0.00 N +ATOM 1621 H HIE A 100 -6.998 -11.857 34.616 1.00 0.00 H +ATOM 1622 HA HIE A 100 -5.390 -9.871 33.323 1.00 0.00 H +ATOM 1623 HB2 HIE A 100 -6.603 -9.466 35.434 1.00 0.00 H +ATOM 1624 HB3 HIE A 100 -5.588 -10.658 36.252 1.00 0.00 H +ATOM 1625 HD2 HIE A 100 -4.956 -8.297 37.873 1.00 0.00 H +ATOM 1626 HE1 HIE A 100 -2.197 -6.838 35.003 1.00 0.00 H +ATOM 1627 HE2 HIE A 100 -3.008 -6.630 37.391 1.00 0.00 H +ATOM 1628 N ASN A 101 -3.802 -12.340 34.867 1.00 0.00 N +ATOM 1629 CA ASN A 101 -2.525 -13.045 34.935 1.00 0.00 C +ATOM 1630 C ASN A 101 -2.136 -13.663 33.597 1.00 0.00 C +ATOM 1631 O ASN A 101 -0.977 -13.615 33.194 1.00 0.00 O +ATOM 1632 CB ASN A 101 -2.573 -14.132 36.011 1.00 0.00 C +ATOM 1633 CG ASN A 101 -2.789 -13.569 37.407 1.00 0.00 C +ATOM 1634 ND2 ASN A 101 -3.437 -14.351 38.264 1.00 0.00 N +ATOM 1635 OD1 ASN A 101 -2.373 -12.450 37.714 1.00 0.00 O +ATOM 1636 H ASN A 101 -4.565 -12.673 35.439 1.00 0.00 H +ATOM 1637 HA ASN A 101 -1.749 -12.327 35.205 1.00 0.00 H +ATOM 1638 HB2 ASN A 101 -3.374 -14.834 35.772 1.00 0.00 H +ATOM 1639 HB3 ASN A 101 -1.631 -14.681 36.009 1.00 0.00 H +ATOM 1640 HD21 ASN A 101 -3.549 -14.063 39.223 1.00 0.00 H +ATOM 1641 HD22 ASN A 101 -3.753 -15.263 37.971 1.00 0.00 H +ATOM 1642 N ILE A 102 -3.119 -14.237 32.914 1.00 0.00 N +ATOM 1643 CA ILE A 102 -2.904 -14.885 31.625 1.00 0.00 C +ATOM 1644 C ILE A 102 -2.476 -13.908 30.524 1.00 0.00 C +ATOM 1645 O ILE A 102 -1.617 -14.228 29.697 1.00 0.00 O +ATOM 1646 CB ILE A 102 -4.183 -15.630 31.175 1.00 0.00 C +ATOM 1647 CG1 ILE A 102 -4.389 -16.886 32.022 1.00 0.00 C +ATOM 1648 CG2 ILE A 102 -4.113 -16.010 29.704 1.00 0.00 C +ATOM 1649 CD1 ILE A 102 -5.651 -17.650 31.680 1.00 0.00 C +ATOM 1650 H ILE A 102 -4.051 -14.250 33.305 1.00 0.00 H +ATOM 1651 HA ILE A 102 -2.103 -15.618 31.739 1.00 0.00 H +ATOM 1652 HB ILE A 102 -5.039 -14.968 31.307 1.00 0.00 H +ATOM 1653 HG12 ILE A 102 -3.544 -17.556 31.859 1.00 0.00 H +ATOM 1654 HG13 ILE A 102 -4.384 -16.646 33.080 1.00 0.00 H +ATOM 1655 HG21 ILE A 102 -5.022 -16.513 29.380 1.00 0.00 H +ATOM 1656 HG22 ILE A 102 -4.042 -15.143 29.069 1.00 0.00 H +ATOM 1657 HG23 ILE A 102 -3.258 -16.663 29.524 1.00 0.00 H +ATOM 1658 HD11 ILE A 102 -5.783 -18.455 32.404 1.00 0.00 H +ATOM 1659 HD12 ILE A 102 -6.503 -16.977 31.762 1.00 0.00 H +ATOM 1660 HD13 ILE A 102 -5.598 -18.103 30.692 1.00 0.00 H +ATOM 1661 N LEU A 103 -3.058 -12.713 30.529 1.00 0.00 N +ATOM 1662 CA LEU A 103 -2.892 -11.783 29.413 1.00 0.00 C +ATOM 1663 C LEU A 103 -1.830 -10.700 29.627 1.00 0.00 C +ATOM 1664 O LEU A 103 -1.268 -10.186 28.658 1.00 0.00 O +ATOM 1665 CB LEU A 103 -4.234 -11.122 29.094 1.00 0.00 C +ATOM 1666 CG LEU A 103 -5.347 -12.102 28.714 1.00 0.00 C +ATOM 1667 CD1 LEU A 103 -6.616 -11.359 28.341 1.00 0.00 C +ATOM 1668 CD2 LEU A 103 -4.905 -13.014 27.583 1.00 0.00 C +ATOM 1669 H LEU A 103 -3.730 -12.485 31.248 1.00 0.00 H +ATOM 1670 HA LEU A 103 -2.549 -12.322 28.533 1.00 0.00 H +ATOM 1671 HB2 LEU A 103 -4.555 -10.536 29.957 1.00 0.00 H +ATOM 1672 HB3 LEU A 103 -4.084 -10.430 28.263 1.00 0.00 H +ATOM 1673 HG LEU A 103 -5.578 -12.754 29.549 1.00 0.00 H +ATOM 1674 HD11 LEU A 103 -7.392 -12.065 28.042 1.00 0.00 H +ATOM 1675 HD12 LEU A 103 -6.971 -10.782 29.192 1.00 0.00 H +ATOM 1676 HD13 LEU A 103 -6.394 -10.696 27.508 1.00 0.00 H +ATOM 1677 HD21 LEU A 103 -5.670 -13.772 27.427 1.00 0.00 H +ATOM 1678 HD22 LEU A 103 -4.790 -12.436 26.666 1.00 0.00 H +ATOM 1679 HD23 LEU A 103 -3.972 -13.528 27.773 1.00 0.00 H +ATOM 1680 N LEU A 104 -1.554 -10.360 30.883 1.00 0.00 N +ATOM 1681 CA LEU A 104 -0.579 -9.313 31.212 1.00 0.00 C +ATOM 1682 C LEU A 104 0.802 -9.446 30.529 1.00 0.00 C +ATOM 1683 O LEU A 104 1.436 -8.429 30.241 1.00 0.00 O +ATOM 1684 CB LEU A 104 -0.390 -9.243 32.731 1.00 0.00 C +ATOM 1685 CG LEU A 104 0.371 -8.034 33.279 1.00 0.00 C +ATOM 1686 CD1 LEU A 104 -0.271 -6.733 32.819 1.00 0.00 C +ATOM 1687 CD2 LEU A 104 0.433 -8.094 34.796 1.00 0.00 C +ATOM 1688 H LEU A 104 -2.039 -10.815 31.644 1.00 0.00 H +ATOM 1689 HA LEU A 104 -1.012 -8.377 30.870 1.00 0.00 H +ATOM 1690 HB2 LEU A 104 -1.378 -9.179 33.173 1.00 0.00 H +ATOM 1691 HB3 LEU A 104 0.077 -10.156 33.095 1.00 0.00 H +ATOM 1692 HG LEU A 104 1.397 -8.055 32.910 1.00 0.00 H +ATOM 1693 HD11 LEU A 104 0.177 -5.888 33.343 1.00 0.00 H +ATOM 1694 HD12 LEU A 104 -0.104 -6.584 31.753 1.00 0.00 H +ATOM 1695 HD13 LEU A 104 -1.343 -6.748 33.011 1.00 0.00 H +ATOM 1696 HD21 LEU A 104 -0.548 -8.271 35.225 1.00 0.00 H +ATOM 1697 HD22 LEU A 104 1.081 -8.919 35.093 1.00 0.00 H +ATOM 1698 HD23 LEU A 104 0.851 -7.170 35.197 1.00 0.00 H +ATOM 1699 N PRO A 105 1.285 -10.686 30.289 1.00 0.00 N +ATOM 1700 CA PRO A 105 2.506 -10.822 29.482 1.00 0.00 C +ATOM 1701 C PRO A 105 2.420 -10.227 28.077 1.00 0.00 C +ATOM 1702 O PRO A 105 3.440 -9.772 27.559 1.00 0.00 O +ATOM 1703 CB PRO A 105 2.691 -12.337 29.396 1.00 0.00 C +ATOM 1704 CG PRO A 105 2.152 -12.831 30.671 1.00 0.00 C +ATOM 1705 CD PRO A 105 0.970 -11.952 30.984 1.00 0.00 C +ATOM 1706 HA PRO A 105 3.344 -10.380 30.023 1.00 0.00 H +ATOM 1707 HB2 PRO A 105 2.097 -12.744 28.575 1.00 0.00 H +ATOM 1708 HB3 PRO A 105 3.741 -12.605 29.271 1.00 0.00 H +ATOM 1709 HG2 PRO A 105 1.858 -13.879 30.602 1.00 0.00 H +ATOM 1710 HG3 PRO A 105 2.905 -12.709 31.452 1.00 0.00 H +ATOM 1711 HD2 PRO A 105 0.071 -12.398 30.563 1.00 0.00 H +ATOM 1712 HD3 PRO A 105 0.873 -11.825 32.060 1.00 0.00 H +ATOM 1713 N SER A 106 1.237 -10.232 27.467 1.00 0.00 N +ATOM 1714 CA SER A 106 1.086 -9.712 26.108 1.00 0.00 C +ATOM 1715 C SER A 106 1.269 -8.196 26.035 1.00 0.00 C +ATOM 1716 O SER A 106 1.290 -7.620 24.947 1.00 0.00 O +ATOM 1717 CB SER A 106 -0.278 -10.092 25.537 1.00 0.00 C +ATOM 1718 OG SER A 106 -0.377 -11.487 25.323 1.00 0.00 O +ATOM 1719 H SER A 106 0.427 -10.624 27.927 1.00 0.00 H +ATOM 1720 HA SER A 106 1.853 -10.164 25.477 1.00 0.00 H +ATOM 1721 HB2 SER A 106 -1.063 -9.767 26.218 1.00 0.00 H +ATOM 1722 HB3 SER A 106 -0.428 -9.593 24.581 1.00 0.00 H +ATOM 1723 HG SER A 106 0.189 -11.722 24.584 1.00 0.00 H +ATOM 1724 N PHE A 107 1.399 -7.554 27.191 1.00 0.00 N +ATOM 1725 CA PHE A 107 1.650 -6.122 27.244 1.00 0.00 C +ATOM 1726 C PHE A 107 2.941 -5.837 27.991 1.00 0.00 C +ATOM 1727 O PHE A 107 3.212 -4.698 28.380 1.00 0.00 O +ATOM 1728 CB PHE A 107 0.466 -5.398 27.883 1.00 0.00 C +ATOM 1729 CG PHE A 107 -0.821 -5.621 27.151 1.00 0.00 C +ATOM 1730 CD1 PHE A 107 -1.160 -4.829 26.066 1.00 0.00 C +ATOM 1731 CD2 PHE A 107 -1.673 -6.645 27.518 1.00 0.00 C +ATOM 1732 CE1 PHE A 107 -2.334 -5.046 25.373 1.00 0.00 C +ATOM 1733 CE2 PHE A 107 -2.850 -6.865 26.828 1.00 0.00 C +ATOM 1734 CZ PHE A 107 -3.180 -6.066 25.756 1.00 0.00 C +ATOM 1735 H PHE A 107 1.346 -8.060 28.064 1.00 0.00 H +ATOM 1736 HA PHE A 107 1.779 -5.720 26.239 1.00 0.00 H +ATOM 1737 HB2 PHE A 107 0.356 -5.734 28.916 1.00 0.00 H +ATOM 1738 HB3 PHE A 107 0.667 -4.326 27.906 1.00 0.00 H +ATOM 1739 HD1 PHE A 107 -0.497 -4.037 25.750 1.00 0.00 H +ATOM 1740 HD2 PHE A 107 -1.426 -7.283 28.356 1.00 0.00 H +ATOM 1741 HE1 PHE A 107 -2.585 -4.425 24.526 1.00 0.00 H +ATOM 1742 HE2 PHE A 107 -3.498 -7.682 27.112 1.00 0.00 H +ATOM 1743 HZ PHE A 107 -4.074 -6.258 25.185 1.00 0.00 H +ATOM 1744 N SER A 108 3.735 -6.890 28.185 1.00 0.00 N +ATOM 1745 CA SER A 108 5.106 -6.748 28.666 1.00 0.00 C +ATOM 1746 C SER A 108 5.886 -5.978 27.619 1.00 0.00 C +ATOM 1747 O SER A 108 5.514 -5.972 26.446 1.00 0.00 O +ATOM 1748 CB SER A 108 5.755 -8.109 28.922 1.00 0.00 C +ATOM 1749 OG SER A 108 5.911 -8.839 27.715 1.00 0.00 O +ATOM 1750 H SER A 108 3.447 -7.799 27.852 1.00 0.00 H +ATOM 1751 HA SER A 108 5.099 -6.185 29.600 1.00 0.00 H +ATOM 1752 HB2 SER A 108 6.739 -7.955 29.366 1.00 0.00 H +ATOM 1753 HB3 SER A 108 5.143 -8.683 29.619 1.00 0.00 H +ATOM 1754 HG SER A 108 5.052 -9.200 27.470 1.00 0.00 H +ATOM 1755 N GLN A 109 6.966 -5.326 28.022 1.00 0.00 N +ATOM 1756 CA GLN A 109 7.659 -4.462 27.082 1.00 0.00 C +ATOM 1757 C GLN A 109 8.428 -5.264 26.035 1.00 0.00 C +ATOM 1758 O GLN A 109 8.733 -4.752 24.960 1.00 0.00 O +ATOM 1759 CB GLN A 109 8.571 -3.487 27.823 1.00 0.00 C +ATOM 1760 CG GLN A 109 7.942 -2.104 27.893 1.00 0.00 C +ATOM 1761 CD GLN A 109 8.714 -1.117 28.736 1.00 0.00 C +ATOM 1762 NE2 GLN A 109 8.830 0.112 28.244 1.00 0.00 N +ATOM 1763 OE1 GLN A 109 9.201 -1.448 29.816 1.00 0.00 O +ATOM 1764 H GLN A 109 7.255 -5.343 28.989 1.00 0.00 H +ATOM 1765 HA GLN A 109 6.912 -3.882 26.538 1.00 0.00 H +ATOM 1766 HB2 GLN A 109 8.776 -3.859 28.828 1.00 0.00 H +ATOM 1767 HB3 GLN A 109 9.524 -3.396 27.299 1.00 0.00 H +ATOM 1768 HG2 GLN A 109 7.868 -1.733 26.871 1.00 0.00 H +ATOM 1769 HG3 GLN A 109 6.937 -2.191 28.305 1.00 0.00 H +ATOM 1770 HE21 GLN A 109 9.302 0.809 28.801 1.00 0.00 H +ATOM 1771 HE22 GLN A 109 8.300 0.359 27.422 1.00 0.00 H +ATOM 1772 N GLN A 110 8.705 -6.530 26.325 1.00 0.00 N +ATOM 1773 CA GLN A 110 9.290 -7.401 25.318 1.00 0.00 C +ATOM 1774 C GLN A 110 8.252 -7.679 24.236 1.00 0.00 C +ATOM 1775 O GLN A 110 8.596 -7.934 23.080 1.00 0.00 O +ATOM 1776 CB GLN A 110 9.788 -8.708 25.938 1.00 0.00 C +ATOM 1777 CG GLN A 110 10.735 -9.509 25.044 1.00 0.00 C +ATOM 1778 CD GLN A 110 12.176 -9.007 25.096 1.00 0.00 C +ATOM 1779 NE2 GLN A 110 13.115 -9.931 25.273 1.00 0.00 N +ATOM 1780 OE1 GLN A 110 12.439 -7.807 24.978 1.00 0.00 O +ATOM 1781 H GLN A 110 8.435 -6.925 27.214 1.00 0.00 H +ATOM 1782 HA GLN A 110 10.134 -6.882 24.863 1.00 0.00 H +ATOM 1783 HB2 GLN A 110 10.303 -8.491 26.875 1.00 0.00 H +ATOM 1784 HB3 GLN A 110 8.923 -9.329 26.177 1.00 0.00 H +ATOM 1785 HG2 GLN A 110 10.715 -10.542 25.394 1.00 0.00 H +ATOM 1786 HG3 GLN A 110 10.390 -9.517 24.011 1.00 0.00 H +ATOM 1787 HE21 GLN A 110 12.860 -10.902 25.368 1.00 0.00 H +ATOM 1788 HE22 GLN A 110 14.083 -9.649 25.306 1.00 0.00 H +ATOM 1789 N ALA A 111 6.978 -7.614 24.620 1.00 0.00 N +ATOM 1790 CA ALA A 111 5.876 -7.853 23.694 1.00 0.00 C +ATOM 1791 C ALA A 111 5.625 -6.636 22.811 1.00 0.00 C +ATOM 1792 O ALA A 111 5.266 -6.775 21.640 1.00 0.00 O +ATOM 1793 CB ALA A 111 4.611 -8.225 24.455 1.00 0.00 C +ATOM 1794 H ALA A 111 6.750 -7.414 25.583 1.00 0.00 H +ATOM 1795 HA ALA A 111 6.136 -8.697 23.053 1.00 0.00 H +ATOM 1796 HB1 ALA A 111 3.866 -8.587 23.746 1.00 0.00 H +ATOM 1797 HB2 ALA A 111 4.823 -9.024 25.165 1.00 0.00 H +ATOM 1798 HB3 ALA A 111 4.187 -7.368 24.972 1.00 0.00 H +ATOM 1799 N MET A 112 5.819 -5.449 23.382 1.00 0.00 N +ATOM 1800 CA MET A 112 5.658 -4.191 22.654 1.00 0.00 C +ATOM 1801 C MET A 112 6.609 -4.092 21.469 1.00 0.00 C +ATOM 1802 O MET A 112 6.260 -3.531 20.430 1.00 0.00 O +ATOM 1803 CB MET A 112 5.883 -2.995 23.583 1.00 0.00 C +ATOM 1804 CG MET A 112 4.778 -2.766 24.594 1.00 0.00 C +ATOM 1805 SD MET A 112 3.188 -2.431 23.814 1.00 0.00 S +ATOM 1806 CE MET A 112 3.648 -1.156 22.644 1.00 0.00 C +ATOM 1807 H MET A 112 6.081 -5.409 24.357 1.00 0.00 H +ATOM 1808 HA MET A 112 4.645 -4.151 22.257 1.00 0.00 H +ATOM 1809 HB2 MET A 112 6.811 -3.151 24.132 1.00 0.00 H +ATOM 1810 HB3 MET A 112 6.036 -2.092 22.996 1.00 0.00 H +ATOM 1811 HG2 MET A 112 4.680 -3.642 25.235 1.00 0.00 H +ATOM 1812 HG3 MET A 112 5.049 -1.914 25.216 1.00 0.00 H +ATOM 1813 HE1 MET A 112 2.758 -0.755 22.165 1.00 0.00 H +ATOM 1814 HE2 MET A 112 4.175 -0.351 23.156 1.00 0.00 H +ATOM 1815 HE3 MET A 112 4.278 -1.574 21.860 1.00 0.00 H +ATOM 1816 N LYS A 113 7.813 -4.630 21.636 1.00 0.00 N +ATOM 1817 CA LYS A 113 8.810 -4.627 20.572 1.00 0.00 C +ATOM 1818 C LYS A 113 8.365 -5.546 19.428 1.00 0.00 C +ATOM 1819 O LYS A 113 8.759 -5.362 18.278 1.00 0.00 O +ATOM 1820 CB LYS A 113 10.181 -5.048 21.123 1.00 0.00 C +ATOM 1821 CG LYS A 113 11.326 -5.018 20.106 1.00 0.00 C +ATOM 1822 CD LYS A 113 11.406 -3.674 19.388 1.00 0.00 C +ATOM 1823 CE LYS A 113 12.503 -3.647 18.324 1.00 0.00 C +ATOM 1824 NZ LYS A 113 13.877 -3.605 18.907 1.00 0.00 N +ATOM 1825 H LYS A 113 8.047 -5.072 22.515 1.00 0.00 H +ATOM 1826 HA LYS A 113 8.866 -3.608 20.193 1.00 0.00 H +ATOM 1827 HB2 LYS A 113 10.438 -4.379 21.946 1.00 0.00 H +ATOM 1828 HB3 LYS A 113 10.109 -6.057 21.532 1.00 0.00 H +ATOM 1829 HG2 LYS A 113 12.263 -5.208 20.631 1.00 0.00 H +ATOM 1830 HG3 LYS A 113 11.182 -5.812 19.373 1.00 0.00 H +ATOM 1831 HD2 LYS A 113 10.476 -3.469 18.863 1.00 0.00 H +ATOM 1832 HD3 LYS A 113 11.577 -2.878 20.114 1.00 0.00 H +ATOM 1833 HE2 LYS A 113 12.401 -4.531 17.692 1.00 0.00 H +ATOM 1834 HE3 LYS A 113 12.360 -2.763 17.701 1.00 0.00 H +ATOM 1835 HZ1 LYS A 113 14.017 -4.411 19.502 1.00 0.00 H +ATOM 1836 HZ2 LYS A 113 14.563 -3.623 18.165 1.00 0.00 H +ATOM 1837 HZ3 LYS A 113 13.990 -2.766 19.458 1.00 0.00 H +ATOM 1838 N GLY A 114 7.524 -6.523 19.749 1.00 0.00 N +ATOM 1839 CA GLY A 114 7.012 -7.439 18.749 1.00 0.00 C +ATOM 1840 C GLY A 114 5.908 -6.817 17.921 1.00 0.00 C +ATOM 1841 O GLY A 114 5.791 -7.081 16.723 1.00 0.00 O +ATOM 1842 H GLY A 114 7.219 -6.641 20.705 1.00 0.00 H +ATOM 1843 HA2 GLY A 114 7.819 -7.769 18.093 1.00 0.00 H +ATOM 1844 HA3 GLY A 114 6.605 -8.310 19.263 1.00 0.00 H +ATOM 1845 N TYR A 115 5.103 -5.976 18.563 1.00 0.00 N +ATOM 1846 CA TYR A 115 3.952 -5.357 17.909 1.00 0.00 C +ATOM 1847 C TYR A 115 4.356 -4.261 16.932 1.00 0.00 C +ATOM 1848 O TYR A 115 3.704 -4.071 15.908 1.00 0.00 O +ATOM 1849 CB TYR A 115 2.993 -4.776 18.952 1.00 0.00 C +ATOM 1850 CG TYR A 115 2.403 -5.801 19.890 1.00 0.00 C +ATOM 1851 CD1 TYR A 115 2.067 -7.073 19.441 1.00 0.00 C +ATOM 1852 CD2 TYR A 115 2.189 -5.500 21.227 1.00 0.00 C +ATOM 1853 CE1 TYR A 115 1.530 -8.016 20.300 1.00 0.00 C +ATOM 1854 CE2 TYR A 115 1.654 -6.434 22.094 1.00 0.00 C +ATOM 1855 CZ TYR A 115 1.326 -7.690 21.627 1.00 0.00 C +ATOM 1856 OH TYR A 115 0.792 -8.622 22.489 1.00 0.00 O +ATOM 1857 H TYR A 115 5.232 -5.817 19.553 1.00 0.00 H +ATOM 1858 HA TYR A 115 3.430 -6.112 17.323 1.00 0.00 H +ATOM 1859 HB2 TYR A 115 3.522 -4.020 19.534 1.00 0.00 H +ATOM 1860 HB3 TYR A 115 2.170 -4.280 18.437 1.00 0.00 H +ATOM 1861 HD1 TYR A 115 2.193 -7.352 18.407 1.00 0.00 H +ATOM 1862 HD2 TYR A 115 2.421 -4.513 21.597 1.00 0.00 H +ATOM 1863 HE1 TYR A 115 1.278 -9.003 19.941 1.00 0.00 H +ATOM 1864 HE2 TYR A 115 1.489 -6.151 23.119 1.00 0.00 H +ATOM 1865 HH TYR A 115 0.796 -8.310 23.402 1.00 0.00 H +ATOM 1866 N HIE A 116 5.432 -3.551 17.261 1.00 0.00 N +ATOM 1867 CA HIE A 116 5.871 -2.374 16.511 1.00 0.00 C +ATOM 1868 C HIE A 116 5.914 -2.559 14.991 1.00 0.00 C +ATOM 1869 O HIE A 116 5.401 -1.722 14.249 1.00 0.00 O +ATOM 1870 CB HIE A 116 7.253 -1.937 16.993 1.00 0.00 C +ATOM 1871 CG HIE A 116 7.773 -0.720 16.296 1.00 0.00 C +ATOM 1872 CD2 HIE A 116 8.539 -0.586 15.186 1.00 0.00 C +ATOM 1873 ND1 HIE A 116 7.494 0.560 16.725 1.00 0.00 N +ATOM 1874 CE1 HIE A 116 8.073 1.430 15.916 1.00 0.00 C +ATOM 1875 NE2 HIE A 116 8.712 0.759 14.973 1.00 0.00 N +ATOM 1876 H HIE A 116 5.921 -3.768 18.118 1.00 0.00 H +ATOM 1877 HA HIE A 116 5.175 -1.563 16.727 1.00 0.00 H +ATOM 1878 HB2 HIE A 116 7.173 -1.733 18.058 1.00 0.00 H +ATOM 1879 HB3 HIE A 116 7.965 -2.752 16.857 1.00 0.00 H +ATOM 1880 HD2 HIE A 116 8.920 -1.387 14.570 1.00 0.00 H +ATOM 1881 HE1 HIE A 116 7.966 2.494 15.940 1.00 0.00 H +ATOM 1882 HE2 HIE A 116 9.184 1.176 14.180 1.00 0.00 H +ATOM 1883 N ALA A 117 6.532 -3.643 14.531 1.00 0.00 N +ATOM 1884 CA ALA A 117 6.646 -3.900 13.100 1.00 0.00 C +ATOM 1885 C ALA A 117 5.269 -3.969 12.455 1.00 0.00 C +ATOM 1886 O ALA A 117 5.070 -3.498 11.338 1.00 0.00 O +ATOM 1887 CB ALA A 117 7.413 -5.185 12.849 1.00 0.00 C +ATOM 1888 H ALA A 117 6.919 -4.317 15.176 1.00 0.00 H +ATOM 1889 HA ALA A 117 7.191 -3.078 12.633 1.00 0.00 H +ATOM 1890 HB1 ALA A 117 7.099 -5.620 11.903 1.00 0.00 H +ATOM 1891 HB2 ALA A 117 8.486 -4.992 12.866 1.00 0.00 H +ATOM 1892 HB3 ALA A 117 7.173 -5.915 13.624 1.00 0.00 H +ATOM 1893 N MET A 118 4.318 -4.552 13.179 1.00 0.00 N +ATOM 1894 CA MET A 118 2.942 -4.671 12.707 1.00 0.00 C +ATOM 1895 C MET A 118 2.193 -3.338 12.808 1.00 0.00 C +ATOM 1896 O MET A 118 1.303 -3.056 12.008 1.00 0.00 O +ATOM 1897 CB MET A 118 2.211 -5.764 13.491 1.00 0.00 C +ATOM 1898 CG MET A 118 2.636 -7.173 13.097 1.00 0.00 C +ATOM 1899 SD MET A 118 1.871 -8.477 14.082 1.00 0.00 S +ATOM 1900 CE MET A 118 2.149 -9.908 13.031 1.00 0.00 C +ATOM 1901 H MET A 118 4.537 -4.916 14.095 1.00 0.00 H +ATOM 1902 HA MET A 118 2.943 -4.953 11.655 1.00 0.00 H +ATOM 1903 HB2 MET A 118 2.383 -5.638 14.556 1.00 0.00 H +ATOM 1904 HB3 MET A 118 1.140 -5.673 13.326 1.00 0.00 H +ATOM 1905 HG2 MET A 118 2.368 -7.330 12.053 1.00 0.00 H +ATOM 1906 HG3 MET A 118 3.719 -7.264 13.188 1.00 0.00 H +ATOM 1907 HE1 MET A 118 1.725 -10.794 13.504 1.00 0.00 H +ATOM 1908 HE2 MET A 118 1.667 -9.751 12.066 1.00 0.00 H +ATOM 1909 HE3 MET A 118 3.220 -10.052 12.885 1.00 0.00 H +ATOM 1910 N MET A 119 2.564 -2.521 13.789 1.00 0.00 N +ATOM 1911 CA MET A 119 2.003 -1.183 13.923 1.00 0.00 C +ATOM 1912 C MET A 119 2.439 -0.278 12.774 1.00 0.00 C +ATOM 1913 O MET A 119 1.729 0.652 12.397 1.00 0.00 O +ATOM 1914 CB MET A 119 2.421 -0.553 15.252 1.00 0.00 C +ATOM 1915 CG MET A 119 1.639 -1.023 16.453 1.00 0.00 C +ATOM 1916 SD MET A 119 2.006 0.018 17.872 1.00 0.00 S +ATOM 1917 CE MET A 119 0.973 -0.736 19.125 1.00 0.00 C +ATOM 1918 H MET A 119 3.295 -2.804 14.427 1.00 0.00 H +ATOM 1919 HA MET A 119 0.914 -1.250 13.898 1.00 0.00 H +ATOM 1920 HB2 MET A 119 3.485 -0.678 15.431 1.00 0.00 H +ATOM 1921 HB3 MET A 119 2.221 0.512 15.170 1.00 0.00 H +ATOM 1922 HG2 MET A 119 0.578 -0.952 16.236 1.00 0.00 H +ATOM 1923 HG3 MET A 119 1.896 -2.058 16.678 1.00 0.00 H +ATOM 1924 HE1 MET A 119 1.090 -0.197 20.064 1.00 0.00 H +ATOM 1925 HE2 MET A 119 -0.070 -0.708 18.812 1.00 0.00 H +ATOM 1926 HE3 MET A 119 1.277 -1.773 19.268 1.00 0.00 H +ATOM 1927 N VAL A 120 3.624 -0.540 12.238 1.00 0.00 N +ATOM 1928 CA VAL A 120 4.141 0.249 11.129 1.00 0.00 C +ATOM 1929 C VAL A 120 3.482 -0.201 9.823 1.00 0.00 C +ATOM 1930 O VAL A 120 3.262 0.605 8.920 1.00 0.00 O +ATOM 1931 CB VAL A 120 5.681 0.137 11.032 1.00 0.00 C +ATOM 1932 CG1 VAL A 120 6.209 0.901 9.824 1.00 0.00 C +ATOM 1933 CG2 VAL A 120 6.325 0.659 12.306 1.00 0.00 C +ATOM 1934 H VAL A 120 4.188 -1.297 12.600 1.00 0.00 H +ATOM 1935 HA VAL A 120 3.898 1.297 11.296 1.00 0.00 H +ATOM 1936 HB VAL A 120 5.949 -0.915 10.920 1.00 0.00 H +ATOM 1937 HG11 VAL A 120 7.296 0.869 9.838 1.00 0.00 H +ATOM 1938 HG12 VAL A 120 5.885 0.429 8.896 1.00 0.00 H +ATOM 1939 HG13 VAL A 120 5.874 1.939 9.848 1.00 0.00 H +ATOM 1940 HG21 VAL A 120 6.353 1.749 12.288 1.00 0.00 H +ATOM 1941 HG22 VAL A 120 5.787 0.381 13.205 1.00 0.00 H +ATOM 1942 HG23 VAL A 120 7.347 0.286 12.377 1.00 0.00 H +ATOM 1943 N ASP A 121 3.145 -1.485 9.743 1.00 0.00 N +ATOM 1944 CA ASP A 121 2.463 -2.039 8.577 1.00 0.00 C +ATOM 1945 C ASP A 121 1.155 -1.303 8.285 1.00 0.00 C +ATOM 1946 O ASP A 121 0.825 -1.041 7.129 1.00 0.00 O +ATOM 1947 CB ASP A 121 2.185 -3.533 8.781 1.00 0.00 C +ATOM 1948 CG ASP A 121 1.763 -4.232 7.498 1.00 0.00 C +ATOM 1949 OD1 ASP A 121 0.667 -3.930 6.985 1.00 0.00 O +ATOM 1950 OD2 ASP A 121 2.520 -5.098 7.008 1.00 0.00 O +ATOM 1951 H ASP A 121 3.359 -2.111 10.507 1.00 0.00 H +ATOM 1952 HA ASP A 121 3.122 -1.926 7.723 1.00 0.00 H +ATOM 1953 HB2 ASP A 121 3.087 -4.014 9.164 1.00 0.00 H +ATOM 1954 HB3 ASP A 121 1.397 -3.666 9.521 1.00 0.00 H +ATOM 1955 N ILE A 122 0.420 -0.975 9.344 1.00 0.00 N +ATOM 1956 CA ILE A 122 -0.859 -0.279 9.231 1.00 0.00 C +ATOM 1957 C ILE A 122 -0.644 1.226 9.107 1.00 0.00 C +ATOM 1958 O ILE A 122 -1.373 1.915 8.393 1.00 0.00 O +ATOM 1959 CB ILE A 122 -1.768 -0.573 10.450 1.00 0.00 C +ATOM 1960 CG1 ILE A 122 -1.860 -2.078 10.692 1.00 0.00 C +ATOM 1961 CG2 ILE A 122 -3.155 0.001 10.245 1.00 0.00 C +ATOM 1962 CD1 ILE A 122 -2.467 -2.842 9.542 1.00 0.00 C +ATOM 1963 H ILE A 122 0.743 -1.235 10.265 1.00 0.00 H +ATOM 1964 HA ILE A 122 -1.368 -0.621 8.329 1.00 0.00 H +ATOM 1965 HB ILE A 122 -1.331 -0.116 11.340 1.00 0.00 H +ATOM 1966 HG12 ILE A 122 -0.886 -2.499 10.924 1.00 0.00 H +ATOM 1967 HG13 ILE A 122 -2.487 -2.241 11.568 1.00 0.00 H +ATOM 1968 HG21 ILE A 122 -3.792 -0.261 11.086 1.00 0.00 H +ATOM 1969 HG22 ILE A 122 -3.113 1.076 10.161 1.00 0.00 H +ATOM 1970 HG23 ILE A 122 -3.606 -0.349 9.319 1.00 0.00 H +ATOM 1971 HD11 ILE A 122 -1.763 -2.878 8.710 1.00 0.00 H +ATOM 1972 HD12 ILE A 122 -2.652 -3.867 9.864 1.00 0.00 H +ATOM 1973 HD13 ILE A 122 -3.402 -2.427 9.186 1.00 0.00 H +ATOM 1974 N ALA A 123 0.366 1.728 9.810 1.00 0.00 N +ATOM 1975 CA ALA A 123 0.716 3.142 9.758 1.00 0.00 C +ATOM 1976 C ALA A 123 1.121 3.554 8.342 1.00 0.00 C +ATOM 1977 O ALA A 123 0.751 4.628 7.874 1.00 0.00 O +ATOM 1978 CB ALA A 123 1.830 3.445 10.743 1.00 0.00 C +ATOM 1979 H ALA A 123 0.929 1.118 10.387 1.00 0.00 H +ATOM 1980 HA ALA A 123 -0.159 3.726 10.044 1.00 0.00 H +ATOM 1981 HB1 ALA A 123 2.023 4.517 10.751 1.00 0.00 H +ATOM 1982 HB2 ALA A 123 1.528 3.149 11.747 1.00 0.00 H +ATOM 1983 HB3 ALA A 123 2.740 2.922 10.455 1.00 0.00 H +ATOM 1984 N VAL A 124 1.879 2.696 7.664 1.00 0.00 N +ATOM 1985 CA VAL A 124 2.250 2.943 6.277 1.00 0.00 C +ATOM 1986 C VAL A 124 0.998 3.025 5.403 1.00 0.00 C +ATOM 1987 O VAL A 124 0.880 3.917 4.561 1.00 0.00 O +ATOM 1988 CB VAL A 124 3.205 1.850 5.736 1.00 0.00 C +ATOM 1989 CG1 VAL A 124 3.200 1.819 4.210 1.00 0.00 C +ATOM 1990 CG2 VAL A 124 4.615 2.073 6.263 1.00 0.00 C +ATOM 1991 H VAL A 124 2.159 1.824 8.088 1.00 0.00 H +ATOM 1992 HA VAL A 124 2.759 3.906 6.215 1.00 0.00 H +ATOM 1993 HB VAL A 124 2.857 0.878 6.089 1.00 0.00 H +ATOM 1994 HG11 VAL A 124 3.993 1.156 3.863 1.00 0.00 H +ATOM 1995 HG12 VAL A 124 2.258 1.421 3.832 1.00 0.00 H +ATOM 1996 HG13 VAL A 124 3.373 2.813 3.800 1.00 0.00 H +ATOM 1997 HG21 VAL A 124 5.106 2.875 5.707 1.00 0.00 H +ATOM 1998 HG22 VAL A 124 4.595 2.345 7.320 1.00 0.00 H +ATOM 1999 HG23 VAL A 124 5.198 1.158 6.153 1.00 0.00 H +ATOM 2000 N GLN A 125 0.055 2.111 5.624 1.00 0.00 N +ATOM 2001 CA GLN A 125 -1.193 2.095 4.861 1.00 0.00 C +ATOM 2002 C GLN A 125 -1.963 3.403 4.969 1.00 0.00 C +ATOM 2003 O GLN A 125 -2.503 3.887 3.972 1.00 0.00 O +ATOM 2004 CB GLN A 125 -2.086 0.939 5.310 1.00 0.00 C +ATOM 2005 CG GLN A 125 -1.502 -0.424 5.004 1.00 0.00 C +ATOM 2006 CD GLN A 125 -2.552 -1.504 4.942 1.00 0.00 C +ATOM 2007 NE2 GLN A 125 -2.174 -2.712 5.332 1.00 0.00 N +ATOM 2008 OE1 GLN A 125 -3.697 -1.257 4.557 1.00 0.00 O +ATOM 2009 H GLN A 125 0.199 1.402 6.330 1.00 0.00 H +ATOM 2010 HA GLN A 125 -0.944 1.945 3.809 1.00 0.00 H +ATOM 2011 HB2 GLN A 125 -2.335 1.005 6.365 1.00 0.00 H +ATOM 2012 HB3 GLN A 125 -3.017 1.059 4.755 1.00 0.00 H +ATOM 2013 HG2 GLN A 125 -0.970 -0.406 4.052 1.00 0.00 H +ATOM 2014 HG3 GLN A 125 -0.822 -0.666 5.774 1.00 0.00 H +ATOM 2015 HE21 GLN A 125 -1.229 -2.862 5.663 1.00 0.00 H +ATOM 2016 HE22 GLN A 125 -2.838 -3.469 5.300 1.00 0.00 H +ATOM 2017 N LEU A 126 -2.012 3.970 6.172 1.00 0.00 N +ATOM 2018 CA LEU A 126 -2.679 5.253 6.388 1.00 0.00 C +ATOM 2019 C LEU A 126 -2.027 6.369 5.586 1.00 0.00 C +ATOM 2020 O LEU A 126 -2.703 7.109 4.872 1.00 0.00 O +ATOM 2021 CB LEU A 126 -2.667 5.629 7.869 1.00 0.00 C +ATOM 2022 CG LEU A 126 -3.180 7.046 8.144 1.00 0.00 C +ATOM 2023 CD1 LEU A 126 -4.669 7.147 7.831 1.00 0.00 C +ATOM 2024 CD2 LEU A 126 -2.898 7.464 9.579 1.00 0.00 C +ATOM 2025 H LEU A 126 -1.563 3.518 6.957 1.00 0.00 H +ATOM 2026 HA LEU A 126 -3.715 5.155 6.062 1.00 0.00 H +ATOM 2027 HB2 LEU A 126 -3.263 4.907 8.428 1.00 0.00 H +ATOM 2028 HB3 LEU A 126 -1.643 5.560 8.234 1.00 0.00 H +ATOM 2029 HG LEU A 126 -2.652 7.773 7.530 1.00 0.00 H +ATOM 2030 HD11 LEU A 126 -5.049 8.107 8.166 1.00 0.00 H +ATOM 2031 HD12 LEU A 126 -4.842 7.059 6.759 1.00 0.00 H +ATOM 2032 HD13 LEU A 126 -5.218 6.364 8.355 1.00 0.00 H +ATOM 2033 HD21 LEU A 126 -3.095 8.529 9.691 1.00 0.00 H +ATOM 2034 HD22 LEU A 126 -3.523 6.897 10.267 1.00 0.00 H +ATOM 2035 HD23 LEU A 126 -1.848 7.291 9.813 1.00 0.00 H +ATOM 2036 N VAL A 127 -0.711 6.487 5.722 1.00 0.00 N +ATOM 2037 CA VAL A 127 0.054 7.512 5.028 1.00 0.00 C +ATOM 2038 C VAL A 127 -0.137 7.403 3.519 1.00 0.00 C +ATOM 2039 O VAL A 127 -0.360 8.404 2.837 1.00 0.00 O +ATOM 2040 CB VAL A 127 1.553 7.416 5.369 1.00 0.00 C +ATOM 2041 CG1 VAL A 127 2.364 8.334 4.475 1.00 0.00 C +ATOM 2042 CG2 VAL A 127 1.781 7.760 6.827 1.00 0.00 C +ATOM 2043 H VAL A 127 -0.214 5.845 6.326 1.00 0.00 H +ATOM 2044 HA VAL A 127 -0.314 8.490 5.342 1.00 0.00 H +ATOM 2045 HB VAL A 127 1.899 6.395 5.205 1.00 0.00 H +ATOM 2046 HG11 VAL A 127 3.379 8.440 4.860 1.00 0.00 H +ATOM 2047 HG12 VAL A 127 2.434 7.926 3.466 1.00 0.00 H +ATOM 2048 HG13 VAL A 127 1.922 9.321 4.420 1.00 0.00 H +ATOM 2049 HG21 VAL A 127 2.848 7.750 7.045 1.00 0.00 H +ATOM 2050 HG22 VAL A 127 1.397 8.759 7.038 1.00 0.00 H +ATOM 2051 HG23 VAL A 127 1.283 7.049 7.482 1.00 0.00 H +ATOM 2052 N GLN A 128 -0.070 6.180 3.008 1.00 0.00 N +ATOM 2053 CA GLN A 128 -0.214 5.952 1.580 1.00 0.00 C +ATOM 2054 C GLN A 128 -1.621 6.264 1.079 1.00 0.00 C +ATOM 2055 O GLN A 128 -1.795 6.615 -0.085 1.00 0.00 O +ATOM 2056 CB GLN A 128 0.160 4.515 1.231 1.00 0.00 C +ATOM 2057 CG GLN A 128 1.654 4.299 1.140 1.00 0.00 C +ATOM 2058 CD GLN A 128 2.016 2.915 0.659 1.00 0.00 C +ATOM 2059 NE2 GLN A 128 3.081 2.825 -0.125 1.00 0.00 N +ATOM 2060 OE1 GLN A 128 1.347 1.934 0.987 1.00 0.00 O +ATOM 2061 H GLN A 128 0.109 5.389 3.611 1.00 0.00 H +ATOM 2062 HA GLN A 128 0.469 6.620 1.054 1.00 0.00 H +ATOM 2063 HB2 GLN A 128 -0.278 3.831 1.959 1.00 0.00 H +ATOM 2064 HB3 GLN A 128 -0.260 4.280 0.254 1.00 0.00 H +ATOM 2065 HG2 GLN A 128 2.070 5.037 0.452 1.00 0.00 H +ATOM 2066 HG3 GLN A 128 2.109 4.462 2.117 1.00 0.00 H +ATOM 2067 HE21 GLN A 128 3.392 1.914 -0.425 1.00 0.00 H +ATOM 2068 HE22 GLN A 128 3.616 3.652 -0.343 1.00 0.00 H +ATOM 2069 N LYS A 129 -2.623 6.146 1.946 1.00 0.00 N +ATOM 2070 CA LYS A 129 -3.986 6.498 1.551 1.00 0.00 C +ATOM 2071 C LYS A 129 -4.093 7.988 1.280 1.00 0.00 C +ATOM 2072 O LYS A 129 -4.699 8.420 0.299 1.00 0.00 O +ATOM 2073 CB LYS A 129 -5.008 6.102 2.619 1.00 0.00 C +ATOM 2074 CG LYS A 129 -6.352 6.790 2.403 1.00 0.00 C +ATOM 2075 CD LYS A 129 -7.495 6.129 3.135 1.00 0.00 C +ATOM 2076 CE LYS A 129 -8.808 6.809 2.771 1.00 0.00 C +ATOM 2077 NZ LYS A 129 -9.993 6.084 3.306 1.00 0.00 N +ATOM 2078 H LYS A 129 -2.448 5.852 2.898 1.00 0.00 H +ATOM 2079 HA LYS A 129 -4.237 5.973 0.628 1.00 0.00 H +ATOM 2080 HB2 LYS A 129 -5.136 5.019 2.582 1.00 0.00 H +ATOM 2081 HB3 LYS A 129 -4.655 6.364 3.612 1.00 0.00 H +ATOM 2082 HG2 LYS A 129 -6.305 7.825 2.707 1.00 0.00 H +ATOM 2083 HG3 LYS A 129 -6.590 6.754 1.338 1.00 0.00 H +ATOM 2084 HD2 LYS A 129 -7.546 5.082 2.833 1.00 0.00 H +ATOM 2085 HD3 LYS A 129 -7.333 6.192 4.212 1.00 0.00 H +ATOM 2086 HE2 LYS A 129 -8.800 7.825 3.169 1.00 0.00 H +ATOM 2087 HE3 LYS A 129 -8.888 6.863 1.684 1.00 0.00 H +ATOM 2088 HZ1 LYS A 129 -9.938 6.059 4.318 1.00 0.00 H +ATOM 2089 HZ2 LYS A 129 -10.836 6.578 3.046 1.00 0.00 H +ATOM 2090 HZ3 LYS A 129 -10.023 5.144 2.938 1.00 0.00 H +ATOM 2091 N TRP A 130 -3.494 8.767 2.170 1.00 0.00 N +ATOM 2092 CA TRP A 130 -3.527 10.215 2.076 1.00 0.00 C +ATOM 2093 C TRP A 130 -2.626 10.734 0.954 1.00 0.00 C +ATOM 2094 O TRP A 130 -2.975 11.688 0.259 1.00 0.00 O +ATOM 2095 CB TRP A 130 -3.130 10.818 3.418 1.00 0.00 C +ATOM 2096 CG TRP A 130 -4.150 10.552 4.485 1.00 0.00 C +ATOM 2097 CD1 TRP A 130 -5.361 9.939 4.327 1.00 0.00 C +ATOM 2098 CD2 TRP A 130 -4.056 10.903 5.870 1.00 0.00 C +ATOM 2099 CE2 TRP A 130 -5.246 10.472 6.492 1.00 0.00 C +ATOM 2100 CE3 TRP A 130 -3.084 11.542 6.646 1.00 0.00 C +ATOM 2101 NE1 TRP A 130 -6.025 9.887 5.528 1.00 0.00 N +ATOM 2102 CZ2 TRP A 130 -5.487 10.659 7.850 1.00 0.00 C +ATOM 2103 CZ3 TRP A 130 -3.326 11.725 7.994 1.00 0.00 C +ATOM 2104 CH2 TRP A 130 -4.516 11.285 8.581 1.00 0.00 C +ATOM 2105 H TRP A 130 -3.013 8.349 2.955 1.00 0.00 H +ATOM 2106 HA TRP A 130 -4.539 10.542 1.855 1.00 0.00 H +ATOM 2107 HB2 TRP A 130 -2.171 10.409 3.736 1.00 0.00 H +ATOM 2108 HB3 TRP A 130 -3.027 11.898 3.307 1.00 0.00 H +ATOM 2109 HD1 TRP A 130 -5.779 9.622 3.391 1.00 0.00 H +ATOM 2110 HE1 TRP A 130 -6.960 9.514 5.646 1.00 0.00 H +ATOM 2111 HE3 TRP A 130 -2.173 11.908 6.192 1.00 0.00 H +ATOM 2112 HZ2 TRP A 130 -6.411 10.334 8.305 1.00 0.00 H +ATOM 2113 HZ3 TRP A 130 -2.622 12.290 8.579 1.00 0.00 H +ATOM 2114 HH2 TRP A 130 -4.683 11.477 9.631 1.00 0.00 H +ATOM 2115 N GLU A 131 -1.482 10.087 0.759 1.00 0.00 N +ATOM 2116 CA GLU A 131 -0.573 10.481 -0.309 1.00 0.00 C +ATOM 2117 C GLU A 131 -1.102 10.110 -1.690 1.00 0.00 C +ATOM 2118 O GLU A 131 -0.471 10.413 -2.703 1.00 0.00 O +ATOM 2119 CB GLU A 131 0.809 9.864 -0.086 1.00 0.00 C +ATOM 2120 CG GLU A 131 1.763 10.829 0.609 1.00 0.00 C +ATOM 2121 CD GLU A 131 3.133 10.242 0.864 1.00 0.00 C +ATOM 2122 OE1 GLU A 131 3.287 9.007 0.752 1.00 0.00 O +ATOM 2123 OE2 GLU A 131 4.058 11.021 1.178 1.00 0.00 O +ATOM 2124 H GLU A 131 -1.222 9.317 1.359 1.00 0.00 H +ATOM 2125 HA GLU A 131 -0.473 11.567 -0.296 1.00 0.00 H +ATOM 2126 HB2 GLU A 131 0.714 8.946 0.493 1.00 0.00 H +ATOM 2127 HB3 GLU A 131 1.263 9.600 -1.042 1.00 0.00 H +ATOM 2128 HG2 GLU A 131 1.865 11.703 -0.029 1.00 0.00 H +ATOM 2129 HG3 GLU A 131 1.351 11.138 1.545 1.00 0.00 H +ATOM 2130 N ARG A 132 -2.270 9.475 -1.725 1.00 0.00 N +ATOM 2131 CA ARG A 132 -2.878 9.033 -2.974 1.00 0.00 C +ATOM 2132 C ARG A 132 -4.220 9.708 -3.236 1.00 0.00 C +ATOM 2133 O ARG A 132 -4.937 9.343 -4.169 1.00 0.00 O +ATOM 2134 CB ARG A 132 -3.056 7.518 -2.963 1.00 0.00 C +ATOM 2135 CG ARG A 132 -1.771 6.755 -3.206 1.00 0.00 C +ATOM 2136 CD ARG A 132 -1.948 5.281 -2.917 1.00 0.00 C +ATOM 2137 NE ARG A 132 -0.731 4.531 -3.200 1.00 0.00 N +ATOM 2138 CZ ARG A 132 -0.444 3.349 -2.668 1.00 0.00 C +ATOM 2139 NH1 ARG A 132 -1.284 2.786 -1.810 1.00 0.00 N +ATOM 2140 NH2 ARG A 132 0.687 2.734 -2.985 1.00 0.00 N +ATOM 2141 H ARG A 132 -2.747 9.260 -0.861 1.00 0.00 H +ATOM 2142 HA ARG A 132 -2.243 9.293 -3.820 1.00 0.00 H +ATOM 2143 HB2 ARG A 132 -3.496 7.221 -2.010 1.00 0.00 H +ATOM 2144 HB3 ARG A 132 -3.750 7.217 -3.748 1.00 0.00 H +ATOM 2145 HG2 ARG A 132 -1.467 6.891 -4.245 1.00 0.00 H +ATOM 2146 HG3 ARG A 132 -0.982 7.146 -2.562 1.00 0.00 H +ATOM 2147 HD2 ARG A 132 -2.250 5.144 -1.882 1.00 0.00 H +ATOM 2148 HD3 ARG A 132 -2.746 4.895 -3.553 1.00 0.00 H +ATOM 2149 HE ARG A 132 -0.073 4.946 -3.842 1.00 0.00 H +ATOM 2150 HH11 ARG A 132 -2.132 3.267 -1.552 1.00 0.00 H +ATOM 2151 HH12 ARG A 132 -1.055 1.900 -1.385 1.00 0.00 H +ATOM 2152 HH21 ARG A 132 1.330 3.162 -3.632 1.00 0.00 H +ATOM 2153 HH22 ARG A 132 0.908 1.844 -2.564 1.00 0.00 H +ATOM 2154 N LEU A 133 -4.564 10.688 -2.406 1.00 0.00 N +ATOM 2155 CA LEU A 133 -5.796 11.438 -2.603 1.00 0.00 C +ATOM 2156 C LEU A 133 -5.651 12.435 -3.749 1.00 0.00 C +ATOM 2157 O LEU A 133 -4.540 12.799 -4.136 1.00 0.00 O +ATOM 2158 CB LEU A 133 -6.197 12.162 -1.317 1.00 0.00 C +ATOM 2159 CG LEU A 133 -6.591 11.253 -0.152 1.00 0.00 C +ATOM 2160 CD1 LEU A 133 -7.025 12.075 1.049 1.00 0.00 C +ATOM 2161 CD2 LEU A 133 -7.686 10.297 -0.572 1.00 0.00 C +ATOM 2162 H LEU A 133 -3.945 10.961 -1.657 1.00 0.00 H +ATOM 2163 HA LEU A 133 -6.594 10.756 -2.892 1.00 0.00 H +ATOM 2164 HB2 LEU A 133 -5.371 12.803 -1.004 1.00 0.00 H +ATOM 2165 HB3 LEU A 133 -7.046 12.810 -1.539 1.00 0.00 H +ATOM 2166 HG LEU A 133 -5.723 10.672 0.131 1.00 0.00 H +ATOM 2167 HD11 LEU A 133 -7.268 11.407 1.874 1.00 0.00 H +ATOM 2168 HD12 LEU A 133 -6.213 12.736 1.354 1.00 0.00 H +ATOM 2169 HD13 LEU A 133 -7.902 12.675 0.800 1.00 0.00 H +ATOM 2170 HD21 LEU A 133 -8.002 9.714 0.293 1.00 0.00 H +ATOM 2171 HD22 LEU A 133 -8.548 10.846 -0.947 1.00 0.00 H +ATOM 2172 HD23 LEU A 133 -7.332 9.592 -1.322 1.00 0.00 H +ATOM 2173 N ASN A 134 -6.779 12.860 -4.304 1.00 0.00 N +ATOM 2174 CA ASN A 134 -6.772 13.912 -5.308 1.00 0.00 C +ATOM 2175 C ASN A 134 -6.949 15.263 -4.622 1.00 0.00 C +ATOM 2176 O ASN A 134 -7.416 15.324 -3.485 1.00 0.00 O +ATOM 2177 CB ASN A 134 -7.863 13.669 -6.352 1.00 0.00 C +ATOM 2178 CG ASN A 134 -7.727 12.315 -7.029 1.00 0.00 C +ATOM 2179 ND2 ASN A 134 -8.718 11.451 -6.838 1.00 0.00 N +ATOM 2180 OD1 ASN A 134 -6.745 12.054 -7.726 1.00 0.00 O +ATOM 2181 H ASN A 134 -7.669 12.517 -3.967 1.00 0.00 H +ATOM 2182 HA ASN A 134 -5.818 13.916 -5.837 1.00 0.00 H +ATOM 2183 HB2 ASN A 134 -8.838 13.738 -5.868 1.00 0.00 H +ATOM 2184 HB3 ASN A 134 -7.815 14.443 -7.118 1.00 0.00 H +ATOM 2185 HD21 ASN A 134 -8.673 10.539 -7.261 1.00 0.00 H +ATOM 2186 HD22 ASN A 134 -9.496 11.699 -6.239 1.00 0.00 H +ATOM 2187 N ALA A 135 -6.576 16.342 -5.306 1.00 0.00 N +ATOM 2188 CA ALA A 135 -6.489 17.658 -4.673 1.00 0.00 C +ATOM 2189 C ALA A 135 -7.838 18.223 -4.213 1.00 0.00 C +ATOM 2190 O ALA A 135 -7.879 19.147 -3.402 1.00 0.00 O +ATOM 2191 CB ALA A 135 -5.811 18.639 -5.616 1.00 0.00 C +ATOM 2192 H ALA A 135 -6.235 16.240 -6.250 1.00 0.00 H +ATOM 2193 HA ALA A 135 -5.858 17.557 -3.789 1.00 0.00 H +ATOM 2194 HB1 ALA A 135 -4.829 18.258 -5.900 1.00 0.00 H +ATOM 2195 HB2 ALA A 135 -6.418 18.773 -6.513 1.00 0.00 H +ATOM 2196 HB3 ALA A 135 -5.686 19.602 -5.121 1.00 0.00 H +ATOM 2197 N ASP A 136 -8.934 17.671 -4.723 1.00 0.00 N +ATOM 2198 CA ASP A 136 -10.267 18.170 -4.381 1.00 0.00 C +ATOM 2199 C ASP A 136 -10.873 17.449 -3.181 1.00 0.00 C +ATOM 2200 O ASP A 136 -11.967 17.790 -2.725 1.00 0.00 O +ATOM 2201 CB ASP A 136 -11.206 18.037 -5.583 1.00 0.00 C +ATOM 2202 CG ASP A 136 -11.068 16.699 -6.285 1.00 0.00 C +ATOM 2203 OD1 ASP A 136 -9.930 16.193 -6.361 1.00 0.00 O +ATOM 2204 OD2 ASP A 136 -12.088 16.154 -6.761 1.00 0.00 O +ATOM 2205 H ASP A 136 -8.839 16.869 -5.317 1.00 0.00 H +ATOM 2206 HA ASP A 136 -10.211 19.229 -4.132 1.00 0.00 H +ATOM 2207 HB2 ASP A 136 -12.241 18.200 -5.280 1.00 0.00 H +ATOM 2208 HB3 ASP A 136 -10.948 18.816 -6.302 1.00 0.00 H +ATOM 2209 N GLU A 137 -10.151 16.460 -2.667 1.00 0.00 N +ATOM 2210 CA GLU A 137 -10.707 15.546 -1.679 1.00 0.00 C +ATOM 2211 C GLU A 137 -10.311 15.884 -0.245 1.00 0.00 C +ATOM 2212 O GLU A 137 -9.179 16.289 0.028 1.00 0.00 O +ATOM 2213 CB GLU A 137 -10.288 14.115 -2.016 1.00 0.00 C +ATOM 2214 CG GLU A 137 -10.763 13.673 -3.389 1.00 0.00 C +ATOM 2215 CD GLU A 137 -10.210 12.326 -3.810 1.00 0.00 C +ATOM 2216 OE1 GLU A 137 -9.298 11.808 -3.132 1.00 0.00 O +ATOM 2217 OE2 GLU A 137 -10.695 11.787 -4.829 1.00 0.00 O +ATOM 2218 H GLU A 137 -9.262 16.217 -3.084 1.00 0.00 H +ATOM 2219 HA GLU A 137 -11.796 15.572 -1.743 1.00 0.00 H +ATOM 2220 HB2 GLU A 137 -9.201 14.056 -1.968 1.00 0.00 H +ATOM 2221 HB3 GLU A 137 -10.701 13.435 -1.270 1.00 0.00 H +ATOM 2222 HG2 GLU A 137 -11.853 13.628 -3.385 1.00 0.00 H +ATOM 2223 HG3 GLU A 137 -10.456 14.397 -4.144 1.00 0.00 H +ATOM 2224 N HID A 138 -11.265 15.708 0.662 1.00 0.00 N +ATOM 2225 CA HID A 138 -11.050 15.951 2.082 1.00 0.00 C +ATOM 2226 C HID A 138 -10.642 14.665 2.804 1.00 0.00 C +ATOM 2227 O HID A 138 -10.827 13.563 2.287 1.00 0.00 O +ATOM 2228 CB HID A 138 -12.317 16.528 2.730 1.00 0.00 C +ATOM 2229 CG HID A 138 -12.849 17.759 2.060 1.00 0.00 C +ATOM 2230 CD2 HID A 138 -12.327 18.549 1.089 1.00 0.00 C +ATOM 2231 ND1 HID A 138 -14.070 18.310 2.384 1.00 0.00 N +ATOM 2232 CE1 HID A 138 -14.279 19.384 1.643 1.00 0.00 C +ATOM 2233 NE2 HID A 138 -13.236 19.553 0.849 1.00 0.00 N +ATOM 2234 H HID A 138 -12.161 15.343 0.373 1.00 0.00 H +ATOM 2235 HA HID A 138 -10.251 16.683 2.211 1.00 0.00 H +ATOM 2236 HB2 HID A 138 -13.098 15.765 2.724 1.00 0.00 H +ATOM 2237 HB3 HID A 138 -12.079 16.759 3.753 1.00 0.00 H +ATOM 2238 HD1 HID A 138 -14.716 17.929 3.061 1.00 0.00 H +ATOM 2239 HD2 HID A 138 -11.380 18.401 0.594 1.00 0.00 H +ATOM 2240 HE1 HID A 138 -15.162 20.006 1.670 1.00 0.00 H +ATOM 2241 N ILE A 139 -10.084 14.812 4.000 1.00 0.00 N +ATOM 2242 CA ILE A 139 -9.838 13.666 4.872 1.00 0.00 C +ATOM 2243 C ILE A 139 -10.849 13.633 6.018 1.00 0.00 C +ATOM 2244 O ILE A 139 -10.973 14.595 6.777 1.00 0.00 O +ATOM 2245 CB ILE A 139 -8.420 13.687 5.457 1.00 0.00 C +ATOM 2246 CG1 ILE A 139 -7.385 13.554 4.342 1.00 0.00 C +ATOM 2247 CG2 ILE A 139 -8.260 12.569 6.471 1.00 0.00 C +ATOM 2248 CD1 ILE A 139 -5.964 13.603 4.823 1.00 0.00 C +ATOM 2249 H ILE A 139 -9.946 15.735 4.383 1.00 0.00 H +ATOM 2250 HA ILE A 139 -9.937 12.735 4.312 1.00 0.00 H +ATOM 2251 HB ILE A 139 -8.267 14.639 5.963 1.00 0.00 H +ATOM 2252 HG12 ILE A 139 -7.541 12.605 3.833 1.00 0.00 H +ATOM 2253 HG13 ILE A 139 -7.517 14.358 3.618 1.00 0.00 H +ATOM 2254 HG21 ILE A 139 -7.288 12.622 6.953 1.00 0.00 H +ATOM 2255 HG22 ILE A 139 -8.972 12.654 7.289 1.00 0.00 H +ATOM 2256 HG23 ILE A 139 -8.382 11.597 5.991 1.00 0.00 H +ATOM 2257 HD11 ILE A 139 -5.294 13.507 3.969 1.00 0.00 H +ATOM 2258 HD12 ILE A 139 -5.779 14.559 5.314 1.00 0.00 H +ATOM 2259 HD13 ILE A 139 -5.751 12.807 5.516 1.00 0.00 H +ATOM 2260 N GLU A 140 -11.585 12.533 6.126 1.00 0.00 N +ATOM 2261 CA GLU A 140 -12.465 12.312 7.267 1.00 0.00 C +ATOM 2262 C GLU A 140 -11.644 11.699 8.401 1.00 0.00 C +ATOM 2263 O GLU A 140 -11.411 10.489 8.430 1.00 0.00 O +ATOM 2264 CB GLU A 140 -13.648 11.418 6.877 1.00 0.00 C +ATOM 2265 CG GLU A 140 -14.558 12.042 5.818 1.00 0.00 C +ATOM 2266 CD GLU A 140 -15.662 11.111 5.348 1.00 0.00 C +ATOM 2267 OE1 GLU A 140 -15.648 9.917 5.723 1.00 0.00 O +ATOM 2268 OE2 GLU A 140 -16.548 11.576 4.598 1.00 0.00 O +ATOM 2269 H GLU A 140 -11.464 11.776 5.469 1.00 0.00 H +ATOM 2270 HA GLU A 140 -12.877 13.262 7.610 1.00 0.00 H +ATOM 2271 HB2 GLU A 140 -13.261 10.472 6.496 1.00 0.00 H +ATOM 2272 HB3 GLU A 140 -14.252 11.229 7.754 1.00 0.00 H +ATOM 2273 HG2 GLU A 140 -15.006 12.948 6.230 1.00 0.00 H +ATOM 2274 HG3 GLU A 140 -13.964 12.323 4.947 1.00 0.00 H +ATOM 2275 N VAL A 141 -11.199 12.548 9.325 1.00 0.00 N +ATOM 2276 CA VAL A 141 -10.194 12.161 10.318 1.00 0.00 C +ATOM 2277 C VAL A 141 -10.626 11.018 11.257 1.00 0.00 C +ATOM 2278 O VAL A 141 -9.923 10.011 11.343 1.00 0.00 O +ATOM 2279 CB VAL A 141 -9.753 13.386 11.167 1.00 0.00 C +ATOM 2280 CG1 VAL A 141 -8.775 12.964 12.256 1.00 0.00 C +ATOM 2281 CG2 VAL A 141 -9.143 14.460 10.273 1.00 0.00 C +ATOM 2282 H VAL A 141 -11.471 13.520 9.273 1.00 0.00 H +ATOM 2283 HA VAL A 141 -9.318 11.810 9.771 1.00 0.00 H +ATOM 2284 HB VAL A 141 -10.585 13.864 11.662 1.00 0.00 H +ATOM 2285 HG11 VAL A 141 -8.436 13.843 12.803 1.00 0.00 H +ATOM 2286 HG12 VAL A 141 -9.254 12.307 12.980 1.00 0.00 H +ATOM 2287 HG13 VAL A 141 -7.917 12.454 11.817 1.00 0.00 H +ATOM 2288 HG21 VAL A 141 -8.774 15.276 10.892 1.00 0.00 H +ATOM 2289 HG22 VAL A 141 -8.314 14.044 9.699 1.00 0.00 H +ATOM 2290 HG23 VAL A 141 -9.893 14.861 9.590 1.00 0.00 H +ATOM 2291 N PRO A 142 -11.776 11.149 11.952 1.00 0.00 N +ATOM 2292 CA PRO A 142 -12.123 10.050 12.868 1.00 0.00 C +ATOM 2293 C PRO A 142 -12.444 8.740 12.148 1.00 0.00 C +ATOM 2294 O PRO A 142 -12.263 7.664 12.714 1.00 0.00 O +ATOM 2295 CB PRO A 142 -13.361 10.578 13.603 1.00 0.00 C +ATOM 2296 CG PRO A 142 -13.356 12.054 13.362 1.00 0.00 C +ATOM 2297 CD PRO A 142 -12.771 12.232 12.012 1.00 0.00 C +ATOM 2298 HA PRO A 142 -11.316 9.870 13.565 1.00 0.00 H +ATOM 2299 HB2 PRO A 142 -14.268 10.153 13.170 1.00 0.00 H +ATOM 2300 HB3 PRO A 142 -13.315 10.351 14.669 1.00 0.00 H +ATOM 2301 HG2 PRO A 142 -14.368 12.452 13.379 1.00 0.00 H +ATOM 2302 HG3 PRO A 142 -12.726 12.549 14.103 1.00 0.00 H +ATOM 2303 HD2 PRO A 142 -13.533 12.063 11.252 1.00 0.00 H +ATOM 2304 HD3 PRO A 142 -12.380 13.229 11.907 1.00 0.00 H +ATOM 2305 N GLU A 143 -12.912 8.839 10.909 1.00 0.00 N +ATOM 2306 CA GLU A 143 -13.186 7.661 10.099 1.00 0.00 C +ATOM 2307 C GLU A 143 -11.898 6.897 9.788 1.00 0.00 C +ATOM 2308 O GLU A 143 -11.835 5.676 9.961 1.00 0.00 O +ATOM 2309 CB GLU A 143 -13.898 8.058 8.798 1.00 0.00 C +ATOM 2310 CG GLU A 143 -15.409 8.282 8.926 1.00 0.00 C +ATOM 2311 CD GLU A 143 -15.794 9.611 9.585 1.00 0.00 C +ATOM 2312 OE1 GLU A 143 -14.900 10.429 9.901 1.00 0.00 O +ATOM 2313 OE2 GLU A 143 -17.008 9.835 9.785 1.00 0.00 O +ATOM 2314 H GLU A 143 -13.085 9.748 10.499 1.00 0.00 H +ATOM 2315 HA GLU A 143 -13.841 6.992 10.658 1.00 0.00 H +ATOM 2316 HB2 GLU A 143 -13.426 8.927 8.349 1.00 0.00 H +ATOM 2317 HB3 GLU A 143 -13.773 7.233 8.096 1.00 0.00 H +ATOM 2318 HG2 GLU A 143 -15.843 8.260 7.926 1.00 0.00 H +ATOM 2319 HG3 GLU A 143 -15.846 7.458 9.493 1.00 0.00 H +ATOM 2320 N ASP A 144 -10.873 7.621 9.338 1.00 0.00 N +ATOM 2321 CA ASP A 144 -9.596 7.013 8.957 1.00 0.00 C +ATOM 2322 C ASP A 144 -8.750 6.605 10.164 1.00 0.00 C +ATOM 2323 O ASP A 144 -7.980 5.648 10.092 1.00 0.00 O +ATOM 2324 CB ASP A 144 -8.794 7.963 8.061 1.00 0.00 C +ATOM 2325 CG ASP A 144 -9.150 7.820 6.591 1.00 0.00 C +ATOM 2326 OD1 ASP A 144 -9.616 6.733 6.194 1.00 0.00 O +ATOM 2327 OD2 ASP A 144 -8.962 8.792 5.831 1.00 0.00 O +ATOM 2328 H ASP A 144 -10.985 8.619 9.211 1.00 0.00 H +ATOM 2329 HA ASP A 144 -9.800 6.091 8.417 1.00 0.00 H +ATOM 2330 HB2 ASP A 144 -8.936 8.995 8.387 1.00 0.00 H +ATOM 2331 HB3 ASP A 144 -7.732 7.730 8.153 1.00 0.00 H +ATOM 2332 N MET A 145 -8.886 7.331 11.269 1.00 0.00 N +ATOM 2333 CA MET A 145 -8.207 6.946 12.500 1.00 0.00 C +ATOM 2334 C MET A 145 -8.767 5.616 13.012 1.00 0.00 C +ATOM 2335 O MET A 145 -8.028 4.777 13.525 1.00 0.00 O +ATOM 2336 CB MET A 145 -8.341 8.038 13.565 1.00 0.00 C +ATOM 2337 CG MET A 145 -7.558 9.324 13.262 1.00 0.00 C +ATOM 2338 SD MET A 145 -5.792 9.090 12.933 1.00 0.00 S +ATOM 2339 CE MET A 145 -5.744 9.244 11.151 1.00 0.00 C +ATOM 2340 H MET A 145 -9.510 8.126 11.281 1.00 0.00 H +ATOM 2341 HA MET A 145 -7.150 6.791 12.287 1.00 0.00 H +ATOM 2342 HB2 MET A 145 -9.394 8.285 13.708 1.00 0.00 H +ATOM 2343 HB3 MET A 145 -7.957 7.644 14.506 1.00 0.00 H +ATOM 2344 HG2 MET A 145 -7.969 9.847 12.413 1.00 0.00 H +ATOM 2345 HG3 MET A 145 -7.651 9.981 14.127 1.00 0.00 H +ATOM 2346 HE1 MET A 145 -4.710 9.346 10.834 1.00 0.00 H +ATOM 2347 HE2 MET A 145 -6.186 8.361 10.689 1.00 0.00 H +ATOM 2348 HE3 MET A 145 -6.299 10.131 10.847 1.00 0.00 H +ATOM 2349 N THR A 146 -10.074 5.422 12.856 1.00 0.00 N +ATOM 2350 CA THR A 146 -10.714 4.170 13.247 1.00 0.00 C +ATOM 2351 C THR A 146 -10.211 3.002 12.392 1.00 0.00 C +ATOM 2352 O THR A 146 -10.005 1.903 12.900 1.00 0.00 O +ATOM 2353 CB THR A 146 -12.255 4.275 13.152 1.00 0.00 C +ATOM 2354 CG2 THR A 146 -12.914 2.918 13.355 1.00 0.00 C +ATOM 2355 OG1 THR A 146 -12.731 5.175 14.161 1.00 0.00 O +ATOM 2356 H THR A 146 -10.642 6.146 12.436 1.00 0.00 H +ATOM 2357 HA THR A 146 -10.458 3.957 14.285 1.00 0.00 H +ATOM 2358 HB THR A 146 -12.543 4.657 12.174 1.00 0.00 H +ATOM 2359 HG1 THR A 146 -12.501 6.069 13.890 1.00 0.00 H +ATOM 2360 HG21 THR A 146 -13.991 3.050 13.467 1.00 0.00 H +ATOM 2361 HG22 THR A 146 -12.745 2.274 12.492 1.00 0.00 H +ATOM 2362 HG23 THR A 146 -12.523 2.439 14.253 1.00 0.00 H +ATOM 2363 N ARG A 147 -10.002 3.242 11.100 1.00 0.00 N +ATOM 2364 CA ARG A 147 -9.438 2.225 10.213 1.00 0.00 C +ATOM 2365 C ARG A 147 -8.050 1.795 10.676 1.00 0.00 C +ATOM 2366 O ARG A 147 -7.694 0.621 10.614 1.00 0.00 O +ATOM 2367 CB ARG A 147 -9.351 2.746 8.780 1.00 0.00 C +ATOM 2368 CG ARG A 147 -10.678 2.931 8.073 1.00 0.00 C +ATOM 2369 CD ARG A 147 -10.447 3.335 6.619 1.00 0.00 C +ATOM 2370 NE ARG A 147 -11.683 3.339 5.841 1.00 0.00 N +ATOM 2371 CZ ARG A 147 -12.444 4.412 5.649 1.00 0.00 C +ATOM 2372 NH1 ARG A 147 -12.100 5.578 6.183 1.00 0.00 N +ATOM 2373 NH2 ARG A 147 -13.551 4.317 4.929 1.00 0.00 N +ATOM 2374 H ARG A 147 -10.203 4.156 10.718 1.00 0.00 H +ATOM 2375 HA ARG A 147 -10.082 1.344 10.229 1.00 0.00 H +ATOM 2376 HB2 ARG A 147 -8.807 3.688 8.762 1.00 0.00 H +ATOM 2377 HB3 ARG A 147 -8.765 2.030 8.202 1.00 0.00 H +ATOM 2378 HG2 ARG A 147 -11.259 2.015 8.112 1.00 0.00 H +ATOM 2379 HG3 ARG A 147 -11.252 3.709 8.568 1.00 0.00 H +ATOM 2380 HD2 ARG A 147 -9.950 4.302 6.584 1.00 0.00 H +ATOM 2381 HD3 ARG A 147 -9.771 2.612 6.163 1.00 0.00 H +ATOM 2382 HE ARG A 147 -11.961 2.470 5.406 1.00 0.00 H +ATOM 2383 HH11 ARG A 147 -12.690 6.387 6.060 1.00 0.00 H +ATOM 2384 HH12 ARG A 147 -11.230 5.673 6.688 1.00 0.00 H +ATOM 2385 HH21 ARG A 147 -13.807 3.443 4.491 1.00 0.00 H +ATOM 2386 HH22 ARG A 147 -14.143 5.123 4.791 1.00 0.00 H +ATOM 2387 N LEU A 148 -7.275 2.770 11.137 1.00 0.00 N +ATOM 2388 CA LEU A 148 -5.896 2.569 11.571 1.00 0.00 C +ATOM 2389 C LEU A 148 -5.819 1.780 12.877 1.00 0.00 C +ATOM 2390 O LEU A 148 -5.004 0.863 13.004 1.00 0.00 O +ATOM 2391 CB LEU A 148 -5.207 3.941 11.711 1.00 0.00 C +ATOM 2392 CG LEU A 148 -3.765 4.209 12.179 1.00 0.00 C +ATOM 2393 CD1 LEU A 148 -3.628 4.172 13.696 1.00 0.00 C +ATOM 2394 CD2 LEU A 148 -2.756 3.282 11.519 1.00 0.00 C +ATOM 2395 H LEU A 148 -7.634 3.714 11.144 1.00 0.00 H +ATOM 2396 HA LEU A 148 -5.370 2.002 10.802 1.00 0.00 H +ATOM 2397 HB2 LEU A 148 -5.267 4.389 10.718 1.00 0.00 H +ATOM 2398 HB3 LEU A 148 -5.842 4.567 12.334 1.00 0.00 H +ATOM 2399 HG LEU A 148 -3.509 5.222 11.868 1.00 0.00 H +ATOM 2400 HD11 LEU A 148 -2.749 3.603 13.995 1.00 0.00 H +ATOM 2401 HD12 LEU A 148 -3.570 5.189 14.083 1.00 0.00 H +ATOM 2402 HD13 LEU A 148 -4.486 3.689 14.150 1.00 0.00 H +ATOM 2403 HD21 LEU A 148 -1.746 3.622 11.739 1.00 0.00 H +ATOM 2404 HD22 LEU A 148 -2.872 2.278 11.926 1.00 0.00 H +ATOM 2405 HD23 LEU A 148 -2.901 3.285 10.439 1.00 0.00 H +ATOM 2406 N THR A 149 -6.673 2.129 13.839 1.00 0.00 N +ATOM 2407 CA THR A 149 -6.595 1.549 15.179 1.00 0.00 C +ATOM 2408 C THR A 149 -7.261 0.171 15.267 1.00 0.00 C +ATOM 2409 O THR A 149 -6.831 -0.679 16.043 1.00 0.00 O +ATOM 2410 CB THR A 149 -7.219 2.492 16.254 1.00 0.00 C +ATOM 2411 CG2 THR A 149 -6.459 3.807 16.331 1.00 0.00 C +ATOM 2412 OG1 THR A 149 -8.593 2.763 15.949 1.00 0.00 O +ATOM 2413 H THR A 149 -7.331 2.876 13.673 1.00 0.00 H +ATOM 2414 HA THR A 149 -5.550 1.407 15.430 1.00 0.00 H +ATOM 2415 HB THR A 149 -7.157 2.008 17.228 1.00 0.00 H +ATOM 2416 HG1 THR A 149 -8.623 3.261 15.128 1.00 0.00 H +ATOM 2417 HG21 THR A 149 -6.888 4.427 17.105 1.00 0.00 H +ATOM 2418 HG22 THR A 149 -5.421 3.610 16.595 1.00 0.00 H +ATOM 2419 HG23 THR A 149 -6.483 4.344 15.387 1.00 0.00 H +ATOM 2420 N LEU A 150 -8.306 -0.050 14.478 1.00 0.00 N +ATOM 2421 CA LEU A 150 -8.944 -1.361 14.427 1.00 0.00 C +ATOM 2422 C LEU A 150 -8.003 -2.375 13.799 1.00 0.00 C +ATOM 2423 O LEU A 150 -7.837 -3.482 14.308 1.00 0.00 O +ATOM 2424 CB LEU A 150 -10.253 -1.308 13.639 1.00 0.00 C +ATOM 2425 CG LEU A 150 -10.951 -2.650 13.391 1.00 0.00 C +ATOM 2426 CD1 LEU A 150 -11.442 -3.261 14.697 1.00 0.00 C +ATOM 2427 CD2 LEU A 150 -12.101 -2.486 12.406 1.00 0.00 C +ATOM 2428 H LEU A 150 -8.653 0.681 13.873 1.00 0.00 H +ATOM 2429 HA LEU A 150 -9.169 -1.678 15.446 1.00 0.00 H +ATOM 2430 HB2 LEU A 150 -10.942 -0.638 14.156 1.00 0.00 H +ATOM 2431 HB3 LEU A 150 -10.036 -0.864 12.666 1.00 0.00 H +ATOM 2432 HG LEU A 150 -10.251 -3.349 12.935 1.00 0.00 H +ATOM 2433 HD11 LEU A 150 -11.958 -4.199 14.493 1.00 0.00 H +ATOM 2434 HD12 LEU A 150 -10.599 -3.471 15.355 1.00 0.00 H +ATOM 2435 HD13 LEU A 150 -12.129 -2.579 15.200 1.00 0.00 H +ATOM 2436 HD21 LEU A 150 -12.692 -3.401 12.356 1.00 0.00 H +ATOM 2437 HD22 LEU A 150 -12.729 -1.654 12.705 1.00 0.00 H +ATOM 2438 HD23 LEU A 150 -11.698 -2.273 11.416 1.00 0.00 H +ATOM 2439 N ASP A 151 -7.383 -1.986 12.692 1.00 0.00 N +ATOM 2440 CA ASP A 151 -6.473 -2.875 11.983 1.00 0.00 C +ATOM 2441 C ASP A 151 -5.229 -3.194 12.800 1.00 0.00 C +ATOM 2442 O ASP A 151 -4.677 -4.288 12.690 1.00 0.00 O +ATOM 2443 CB ASP A 151 -6.070 -2.276 10.633 1.00 0.00 C +ATOM 2444 CG ASP A 151 -7.103 -2.528 9.555 1.00 0.00 C +ATOM 2445 OD1 ASP A 151 -8.307 -2.352 9.829 1.00 0.00 O +ATOM 2446 OD2 ASP A 151 -6.715 -2.938 8.442 1.00 0.00 O +ATOM 2447 H ASP A 151 -7.574 -1.076 12.296 1.00 0.00 H +ATOM 2448 HA ASP A 151 -6.987 -3.816 11.786 1.00 0.00 H +ATOM 2449 HB2 ASP A 151 -5.872 -1.210 10.730 1.00 0.00 H +ATOM 2450 HB3 ASP A 151 -5.154 -2.767 10.322 1.00 0.00 H +ATOM 2451 N THR A 152 -4.792 -2.244 13.619 1.00 0.00 N +ATOM 2452 CA THR A 152 -3.613 -2.450 14.450 1.00 0.00 C +ATOM 2453 C THR A 152 -3.855 -3.521 15.519 1.00 0.00 C +ATOM 2454 O THR A 152 -3.094 -4.483 15.613 1.00 0.00 O +ATOM 2455 CB THR A 152 -3.165 -1.141 15.125 1.00 0.00 C +ATOM 2456 CG2 THR A 152 -2.066 -1.415 16.131 1.00 0.00 C +ATOM 2457 OG1 THR A 152 -2.661 -0.243 14.128 1.00 0.00 O +ATOM 2458 H THR A 152 -5.258 -1.348 13.649 1.00 0.00 H +ATOM 2459 HA THR A 152 -2.797 -2.798 13.815 1.00 0.00 H +ATOM 2460 HB THR A 152 -4.011 -0.678 15.634 1.00 0.00 H +ATOM 2461 HG1 THR A 152 -1.889 -0.641 13.718 1.00 0.00 H +ATOM 2462 HG21 THR A 152 -1.607 -0.476 16.434 1.00 0.00 H +ATOM 2463 HG22 THR A 152 -2.477 -1.884 17.022 1.00 0.00 H +ATOM 2464 HG23 THR A 152 -1.302 -2.054 15.690 1.00 0.00 H +ATOM 2465 N ILE A 153 -4.912 -3.367 16.313 1.00 0.00 N +ATOM 2466 CA ILE A 153 -5.211 -4.346 17.359 1.00 0.00 C +ATOM 2467 C ILE A 153 -5.596 -5.682 16.729 1.00 0.00 C +ATOM 2468 O ILE A 153 -5.326 -6.743 17.293 1.00 0.00 O +ATOM 2469 CB ILE A 153 -6.335 -3.858 18.319 1.00 0.00 C +ATOM 2470 CG1 ILE A 153 -6.499 -4.822 19.499 1.00 0.00 C +ATOM 2471 CG2 ILE A 153 -7.652 -3.665 17.584 1.00 0.00 C +ATOM 2472 CD1 ILE A 153 -5.246 -4.988 20.348 1.00 0.00 C +ATOM 2473 H ILE A 153 -5.529 -2.575 16.197 1.00 0.00 H +ATOM 2474 HA ILE A 153 -4.296 -4.491 17.933 1.00 0.00 H +ATOM 2475 HB ILE A 153 -6.035 -2.887 18.717 1.00 0.00 H +ATOM 2476 HG12 ILE A 153 -7.256 -4.392 20.146 1.00 0.00 H +ATOM 2477 HG13 ILE A 153 -6.860 -5.796 19.172 1.00 0.00 H +ATOM 2478 HG21 ILE A 153 -8.386 -3.242 18.270 1.00 0.00 H +ATOM 2479 HG22 ILE A 153 -7.531 -2.973 16.760 1.00 0.00 H +ATOM 2480 HG23 ILE A 153 -8.044 -4.613 17.215 1.00 0.00 H +ATOM 2481 HD11 ILE A 153 -5.519 -5.406 21.319 1.00 0.00 H +ATOM 2482 HD12 ILE A 153 -4.548 -5.672 19.861 1.00 0.00 H +ATOM 2483 HD13 ILE A 153 -4.763 -4.022 20.508 1.00 0.00 H +ATOM 2484 N GLY A 154 -6.194 -5.625 15.541 1.00 0.00 N +ATOM 2485 CA GLY A 154 -6.539 -6.825 14.801 1.00 0.00 C +ATOM 2486 C GLY A 154 -5.321 -7.625 14.369 1.00 0.00 C +ATOM 2487 O GLY A 154 -5.318 -8.854 14.428 1.00 0.00 O +ATOM 2488 H GLY A 154 -6.407 -4.728 15.127 1.00 0.00 H +ATOM 2489 HA2 GLY A 154 -7.200 -7.453 15.399 1.00 0.00 H +ATOM 2490 HA3 GLY A 154 -7.058 -6.517 13.895 1.00 0.00 H +ATOM 2491 N LEU A 155 -4.276 -6.929 13.935 1.00 0.00 N +ATOM 2492 CA LEU A 155 -3.062 -7.599 13.484 1.00 0.00 C +ATOM 2493 C LEU A 155 -2.160 -7.978 14.655 1.00 0.00 C +ATOM 2494 O LEU A 155 -1.781 -9.140 14.807 1.00 0.00 O +ATOM 2495 CB LEU A 155 -2.292 -6.714 12.507 1.00 0.00 C +ATOM 2496 CG LEU A 155 -1.102 -7.401 11.842 1.00 0.00 C +ATOM 2497 CD1 LEU A 155 -1.570 -8.620 11.060 1.00 0.00 C +ATOM 2498 CD2 LEU A 155 -0.357 -6.426 10.944 1.00 0.00 C +ATOM 2499 H LEU A 155 -4.320 -5.920 13.882 1.00 0.00 H +ATOM 2500 HA LEU A 155 -3.362 -8.510 12.968 1.00 0.00 H +ATOM 2501 HB2 LEU A 155 -2.980 -6.385 11.726 1.00 0.00 H +ATOM 2502 HB3 LEU A 155 -1.945 -5.820 13.028 1.00 0.00 H +ATOM 2503 HG LEU A 155 -0.409 -7.731 12.611 1.00 0.00 H +ATOM 2504 HD11 LEU A 155 -0.774 -8.968 10.399 1.00 0.00 H +ATOM 2505 HD12 LEU A 155 -1.809 -9.434 11.738 1.00 0.00 H +ATOM 2506 HD13 LEU A 155 -2.444 -8.378 10.455 1.00 0.00 H +ATOM 2507 HD21 LEU A 155 0.559 -6.885 10.572 1.00 0.00 H +ATOM 2508 HD22 LEU A 155 -0.984 -6.147 10.097 1.00 0.00 H +ATOM 2509 HD23 LEU A 155 -0.102 -5.520 11.491 1.00 0.00 H +ATOM 2510 N CYS A 156 -1.817 -6.986 15.471 1.00 0.00 N +ATOM 2511 CA CYS A 156 -0.930 -7.193 16.605 1.00 0.00 C +ATOM 2512 C CYS A 156 -1.492 -8.203 17.585 1.00 0.00 C +ATOM 2513 O CYS A 156 -0.761 -9.034 18.121 1.00 0.00 O +ATOM 2514 CB CYS A 156 -0.673 -5.873 17.330 1.00 0.00 C +ATOM 2515 SG CYS A 156 0.068 -4.607 16.293 1.00 0.00 S +ATOM 2516 H CYS A 156 -2.144 -6.050 15.284 1.00 0.00 H +ATOM 2517 HA CYS A 156 0.024 -7.573 16.236 1.00 0.00 H +ATOM 2518 HB2 CYS A 156 -1.621 -5.493 17.711 1.00 0.00 H +ATOM 2519 HB3 CYS A 156 -0.019 -6.053 18.181 1.00 0.00 H +ATOM 2520 HG CYS A 156 1.246 -5.233 16.113 1.00 0.00 H +ATOM 2521 N GLY A 157 -2.799 -8.131 17.806 1.00 0.00 N +ATOM 2522 CA GLY A 157 -3.444 -8.930 18.828 1.00 0.00 C +ATOM 2523 C GLY A 157 -3.910 -10.298 18.380 1.00 0.00 C +ATOM 2524 O GLY A 157 -3.889 -11.238 19.168 1.00 0.00 O +ATOM 2525 H GLY A 157 -3.355 -7.438 17.325 1.00 0.00 H +ATOM 2526 HA2 GLY A 157 -2.771 -9.047 19.678 1.00 0.00 H +ATOM 2527 HA3 GLY A 157 -4.319 -8.381 19.175 1.00 0.00 H +ATOM 2528 N PHE A 158 -4.328 -10.423 17.123 1.00 0.00 N +ATOM 2529 CA PHE A 158 -4.971 -11.655 16.668 1.00 0.00 C +ATOM 2530 C PHE A 158 -4.480 -12.146 15.312 1.00 0.00 C +ATOM 2531 O PHE A 158 -4.981 -13.152 14.806 1.00 0.00 O +ATOM 2532 CB PHE A 158 -6.488 -11.456 16.619 1.00 0.00 C +ATOM 2533 CG PHE A 158 -7.066 -10.938 17.904 1.00 0.00 C +ATOM 2534 CD1 PHE A 158 -7.455 -11.814 18.909 1.00 0.00 C +ATOM 2535 CD2 PHE A 158 -7.205 -9.575 18.117 1.00 0.00 C +ATOM 2536 CE1 PHE A 158 -7.979 -11.341 20.098 1.00 0.00 C +ATOM 2537 CE2 PHE A 158 -7.730 -9.092 19.306 1.00 0.00 C +ATOM 2538 CZ PHE A 158 -8.118 -9.977 20.299 1.00 0.00 C +ATOM 2539 H PHE A 158 -4.325 -9.622 16.508 1.00 0.00 H +ATOM 2540 HA PHE A 158 -4.765 -12.462 17.370 1.00 0.00 H +ATOM 2541 HB2 PHE A 158 -6.736 -10.763 15.813 1.00 0.00 H +ATOM 2542 HB3 PHE A 158 -6.956 -12.410 16.387 1.00 0.00 H +ATOM 2543 HD1 PHE A 158 -7.437 -12.874 18.729 1.00 0.00 H +ATOM 2544 HD2 PHE A 158 -6.905 -8.878 17.348 1.00 0.00 H +ATOM 2545 HE1 PHE A 158 -8.254 -12.032 20.878 1.00 0.00 H +ATOM 2546 HE2 PHE A 158 -7.839 -8.028 19.457 1.00 0.00 H +ATOM 2547 HZ PHE A 158 -8.513 -9.611 21.231 1.00 0.00 H +ATOM 2548 N ASN A 159 -3.509 -11.436 14.737 1.00 0.00 N +ATOM 2549 CA ASN A 159 -2.945 -11.758 13.421 1.00 0.00 C +ATOM 2550 C ASN A 159 -4.032 -11.886 12.349 1.00 0.00 C +ATOM 2551 O ASN A 159 -3.938 -12.713 11.439 1.00 0.00 O +ATOM 2552 CB ASN A 159 -2.110 -13.042 13.495 1.00 0.00 C +ATOM 2553 CG ASN A 159 -1.073 -13.137 12.384 1.00 0.00 C +ATOM 2554 ND2 ASN A 159 -0.553 -14.340 12.165 1.00 0.00 N +ATOM 2555 OD1 ASN A 159 -0.736 -12.142 11.741 1.00 0.00 O +ATOM 2556 H ASN A 159 -3.131 -10.630 15.215 1.00 0.00 H +ATOM 2557 HA ASN A 159 -2.297 -10.930 13.154 1.00 0.00 H +ATOM 2558 HB2 ASN A 159 -1.567 -13.062 14.440 1.00 0.00 H +ATOM 2559 HB3 ASN A 159 -2.762 -13.915 13.462 1.00 0.00 H +ATOM 2560 HD21 ASN A 159 -0.849 -15.130 12.717 1.00 0.00 H +ATOM 2561 HD22 ASN A 159 0.148 -14.448 11.449 1.00 0.00 H +ATOM 2562 N TYR A 160 -5.064 -11.055 12.475 1.00 0.00 N +ATOM 2563 CA TYR A 160 -6.167 -11.015 11.523 1.00 0.00 C +ATOM 2564 C TYR A 160 -6.229 -9.642 10.854 1.00 0.00 C +ATOM 2565 O TYR A 160 -6.178 -8.606 11.522 1.00 0.00 O +ATOM 2566 CB TYR A 160 -7.492 -11.335 12.224 1.00 0.00 C +ATOM 2567 CG TYR A 160 -8.708 -11.328 11.317 1.00 0.00 C +ATOM 2568 CD1 TYR A 160 -9.004 -12.420 10.508 1.00 0.00 C +ATOM 2569 CD2 TYR A 160 -9.571 -10.236 11.284 1.00 0.00 C +ATOM 2570 CE1 TYR A 160 -10.118 -12.419 9.679 1.00 0.00 C +ATOM 2571 CE2 TYR A 160 -10.689 -10.225 10.458 1.00 0.00 C +ATOM 2572 CZ TYR A 160 -10.957 -11.319 9.658 1.00 0.00 C +ATOM 2573 OH TYR A 160 -12.064 -11.313 8.836 1.00 0.00 O +ATOM 2574 H TYR A 160 -5.082 -10.396 13.241 1.00 0.00 H +ATOM 2575 HA TYR A 160 -6.020 -11.768 10.748 1.00 0.00 H +ATOM 2576 HB2 TYR A 160 -7.412 -12.322 12.682 1.00 0.00 H +ATOM 2577 HB3 TYR A 160 -7.647 -10.617 13.032 1.00 0.00 H +ATOM 2578 HD1 TYR A 160 -8.361 -13.289 10.523 1.00 0.00 H +ATOM 2579 HD2 TYR A 160 -9.367 -9.375 11.906 1.00 0.00 H +ATOM 2580 HE1 TYR A 160 -10.326 -13.276 9.056 1.00 0.00 H +ATOM 2581 HE2 TYR A 160 -11.343 -9.367 10.440 1.00 0.00 H +ATOM 2582 HH TYR A 160 -12.123 -12.127 8.331 1.00 0.00 H +ATOM 2583 N ARG A 161 -6.333 -9.632 9.531 1.00 0.00 N +ATOM 2584 CA ARG A 161 -6.362 -8.372 8.804 1.00 0.00 C +ATOM 2585 C ARG A 161 -7.781 -7.985 8.416 1.00 0.00 C +ATOM 2586 O ARG A 161 -8.407 -8.628 7.575 1.00 0.00 O +ATOM 2587 CB ARG A 161 -5.466 -8.448 7.569 1.00 0.00 C +ATOM 2588 CG ARG A 161 -3.988 -8.442 7.913 1.00 0.00 C +ATOM 2589 CD ARG A 161 -3.122 -8.444 6.675 1.00 0.00 C +ATOM 2590 NE ARG A 161 -1.702 -8.351 7.003 1.00 0.00 N +ATOM 2591 CZ ARG A 161 -1.011 -7.215 7.026 1.00 0.00 C +ATOM 2592 NH1 ARG A 161 -1.607 -6.068 6.732 1.00 0.00 N +ATOM 2593 NH2 ARG A 161 0.278 -7.227 7.336 1.00 0.00 N +ATOM 2594 H ARG A 161 -6.385 -10.499 9.016 1.00 0.00 H +ATOM 2595 HA ARG A 161 -5.959 -7.568 9.423 1.00 0.00 H +ATOM 2596 HB2 ARG A 161 -5.709 -9.339 6.987 1.00 0.00 H +ATOM 2597 HB3 ARG A 161 -5.666 -7.571 6.956 1.00 0.00 H +ATOM 2598 HG2 ARG A 161 -3.767 -7.546 8.496 1.00 0.00 H +ATOM 2599 HG3 ARG A 161 -3.749 -9.320 8.515 1.00 0.00 H +ATOM 2600 HD2 ARG A 161 -3.287 -9.380 6.140 1.00 0.00 H +ATOM 2601 HD3 ARG A 161 -3.425 -7.631 6.014 1.00 0.00 H +ATOM 2602 HE ARG A 161 -1.215 -9.207 7.224 1.00 0.00 H +ATOM 2603 HH11 ARG A 161 -2.585 -6.048 6.495 1.00 0.00 H +ATOM 2604 HH12 ARG A 161 -1.062 -5.214 6.749 1.00 0.00 H +ATOM 2605 HH21 ARG A 161 0.756 -8.091 7.541 1.00 0.00 H +ATOM 2606 HH22 ARG A 161 0.818 -6.370 7.288 1.00 0.00 H +ATOM 2607 N PHE A 162 -8.285 -6.936 9.061 1.00 0.00 N +ATOM 2608 CA PHE A 162 -9.595 -6.384 8.749 1.00 0.00 C +ATOM 2609 C PHE A 162 -9.576 -5.721 7.384 1.00 0.00 C +ATOM 2610 O PHE A 162 -10.604 -5.634 6.715 1.00 0.00 O +ATOM 2611 CB PHE A 162 -10.028 -5.371 9.810 1.00 0.00 C +ATOM 2612 CG PHE A 162 -10.412 -5.989 11.119 1.00 0.00 C +ATOM 2613 CD1 PHE A 162 -11.680 -6.517 11.301 1.00 0.00 C +ATOM 2614 CD2 PHE A 162 -9.515 -6.029 12.174 1.00 0.00 C +ATOM 2615 CE1 PHE A 162 -12.042 -7.084 12.507 1.00 0.00 C +ATOM 2616 CE2 PHE A 162 -9.872 -6.596 13.384 1.00 0.00 C +ATOM 2617 CZ PHE A 162 -11.138 -7.123 13.551 1.00 0.00 C +ATOM 2618 H PHE A 162 -7.731 -6.478 9.770 1.00 0.00 H +ATOM 2619 HA PHE A 162 -10.326 -7.193 8.724 1.00 0.00 H +ATOM 2620 HB2 PHE A 162 -9.219 -4.662 9.971 1.00 0.00 H +ATOM 2621 HB3 PHE A 162 -10.886 -4.809 9.438 1.00 0.00 H +ATOM 2622 HD1 PHE A 162 -12.399 -6.478 10.500 1.00 0.00 H +ATOM 2623 HD2 PHE A 162 -8.523 -5.616 12.060 1.00 0.00 H +ATOM 2624 HE1 PHE A 162 -13.045 -7.446 12.638 1.00 0.00 H +ATOM 2625 HE2 PHE A 162 -9.186 -6.600 14.215 1.00 0.00 H +ATOM 2626 HZ PHE A 162 -11.425 -7.551 14.499 1.00 0.00 H +ATOM 2627 N ASN A 163 -8.395 -5.250 6.992 1.00 0.00 N +ATOM 2628 CA ASN A 163 -8.193 -4.586 5.712 1.00 0.00 C +ATOM 2629 C ASN A 163 -9.159 -3.419 5.518 1.00 0.00 C +ATOM 2630 O ASN A 163 -9.897 -3.356 4.530 1.00 0.00 O +ATOM 2631 CB ASN A 163 -8.318 -5.598 4.573 1.00 0.00 C +ATOM 2632 CG ASN A 163 -7.215 -6.646 4.602 1.00 0.00 C +ATOM 2633 ND2 ASN A 163 -7.587 -7.913 4.446 1.00 0.00 N +ATOM 2634 OD1 ASN A 163 -6.040 -6.314 4.755 1.00 0.00 O +ATOM 2635 H ASN A 163 -7.605 -5.309 7.618 1.00 0.00 H +ATOM 2636 HA ASN A 163 -7.183 -4.173 5.705 1.00 0.00 H +ATOM 2637 HB2 ASN A 163 -9.292 -6.086 4.600 1.00 0.00 H +ATOM 2638 HB3 ASN A 163 -8.248 -5.095 3.612 1.00 0.00 H +ATOM 2639 HD21 ASN A 163 -6.884 -8.636 4.465 1.00 0.00 H +ATOM 2640 HD22 ASN A 163 -8.560 -8.147 4.334 1.00 0.00 H +ATOM 2641 N SER A 164 -9.136 -2.492 6.471 1.00 0.00 N +ATOM 2642 CA SER A 164 -10.096 -1.393 6.508 1.00 0.00 C +ATOM 2643 C SER A 164 -9.827 -0.334 5.451 1.00 0.00 C +ATOM 2644 O SER A 164 -10.724 0.420 5.082 1.00 0.00 O +ATOM 2645 CB SER A 164 -10.098 -0.738 7.891 1.00 0.00 C +ATOM 2646 OG SER A 164 -10.405 -1.681 8.901 1.00 0.00 O +ATOM 2647 H SER A 164 -8.495 -2.593 7.249 1.00 0.00 H +ATOM 2648 HA SER A 164 -11.093 -1.799 6.330 1.00 0.00 H +ATOM 2649 HB2 SER A 164 -9.128 -0.284 8.096 1.00 0.00 H +ATOM 2650 HB3 SER A 164 -10.872 0.022 7.903 1.00 0.00 H +ATOM 2651 HG SER A 164 -9.572 -2.008 9.276 1.00 0.00 H +ATOM 2652 N PHE A 165 -8.592 -0.265 4.972 1.00 0.00 N +ATOM 2653 CA PHE A 165 -8.257 0.716 3.952 1.00 0.00 C +ATOM 2654 C PHE A 165 -8.613 0.176 2.573 1.00 0.00 C +ATOM 2655 O PHE A 165 -8.447 0.857 1.565 1.00 0.00 O +ATOM 2656 CB PHE A 165 -6.780 1.101 4.038 1.00 0.00 C +ATOM 2657 CG PHE A 165 -6.441 1.877 5.277 1.00 0.00 C +ATOM 2658 CD1 PHE A 165 -6.834 3.200 5.410 1.00 0.00 C +ATOM 2659 CD2 PHE A 165 -5.751 1.281 6.320 1.00 0.00 C +ATOM 2660 CE1 PHE A 165 -6.535 3.917 6.553 1.00 0.00 C +ATOM 2661 CE2 PHE A 165 -5.445 1.994 7.467 1.00 0.00 C +ATOM 2662 CZ PHE A 165 -5.838 3.314 7.581 1.00 0.00 C +ATOM 2663 H PHE A 165 -7.874 -0.887 5.316 1.00 0.00 H +ATOM 2664 HA PHE A 165 -8.842 1.623 4.108 1.00 0.00 H +ATOM 2665 HB2 PHE A 165 -6.168 0.199 3.983 1.00 0.00 H +ATOM 2666 HB3 PHE A 165 -6.523 1.722 3.179 1.00 0.00 H +ATOM 2667 HD1 PHE A 165 -7.383 3.676 4.614 1.00 0.00 H +ATOM 2668 HD2 PHE A 165 -5.440 0.249 6.242 1.00 0.00 H +ATOM 2669 HE1 PHE A 165 -6.860 4.944 6.650 1.00 0.00 H +ATOM 2670 HE2 PHE A 165 -4.907 1.518 8.273 1.00 0.00 H +ATOM 2671 HZ PHE A 165 -5.595 3.872 8.473 1.00 0.00 H +ATOM 2672 N TYR A 166 -9.126 -1.048 2.542 1.00 0.00 N +ATOM 2673 CA TYR A 166 -9.623 -1.639 1.307 1.00 0.00 C +ATOM 2674 C TYR A 166 -11.149 -1.559 1.241 1.00 0.00 C +ATOM 2675 O TYR A 166 -11.774 -2.198 0.389 1.00 0.00 O +ATOM 2676 CB TYR A 166 -9.156 -3.092 1.189 1.00 0.00 C +ATOM 2677 CG TYR A 166 -7.656 -3.244 1.034 1.00 0.00 C +ATOM 2678 CD1 TYR A 166 -6.821 -3.280 2.145 1.00 0.00 C +ATOM 2679 CD2 TYR A 166 -7.077 -3.354 -0.227 1.00 0.00 C +ATOM 2680 CE1 TYR A 166 -5.453 -3.420 2.005 1.00 0.00 C +ATOM 2681 CE2 TYR A 166 -5.712 -3.493 -0.378 1.00 0.00 C +ATOM 2682 CZ TYR A 166 -4.904 -3.526 0.739 1.00 0.00 C +ATOM 2683 OH TYR A 166 -3.541 -3.664 0.588 1.00 0.00 O +ATOM 2684 H TYR A 166 -9.230 -1.577 3.396 1.00 0.00 H +ATOM 2685 HA TYR A 166 -9.232 -1.099 0.444 1.00 0.00 H +ATOM 2686 HB2 TYR A 166 -9.493 -3.660 2.053 1.00 0.00 H +ATOM 2687 HB3 TYR A 166 -9.623 -3.545 0.314 1.00 0.00 H +ATOM 2688 HD1 TYR A 166 -7.236 -3.172 3.135 1.00 0.00 H +ATOM 2689 HD2 TYR A 166 -7.703 -3.321 -1.107 1.00 0.00 H +ATOM 2690 HE1 TYR A 166 -4.814 -3.434 2.877 1.00 0.00 H +ATOM 2691 HE2 TYR A 166 -5.282 -3.581 -1.365 1.00 0.00 H +ATOM 2692 HH TYR A 166 -3.278 -3.783 -0.326 1.00 0.00 H +ATOM 2693 N ARG A 167 -11.735 -0.758 2.135 1.00 0.00 N +ATOM 2694 CA ARG A 167 -13.188 -0.704 2.315 1.00 0.00 C +ATOM 2695 C ARG A 167 -13.764 0.719 2.278 1.00 0.00 C +ATOM 2696 O ARG A 167 -13.193 1.651 2.850 1.00 0.00 O +ATOM 2697 CB ARG A 167 -13.582 -1.376 3.638 1.00 0.00 C +ATOM 2698 CG ARG A 167 -13.485 -2.899 3.643 1.00 0.00 C +ATOM 2699 CD ARG A 167 -13.921 -3.477 4.987 1.00 0.00 C +ATOM 2700 NE ARG A 167 -14.552 -4.794 4.864 1.00 0.00 N +ATOM 2701 CZ ARG A 167 -13.922 -5.953 5.042 1.00 0.00 C +ATOM 2702 NH1 ARG A 167 -12.634 -5.969 5.354 1.00 0.00 N +ATOM 2703 NH2 ARG A 167 -14.579 -7.099 4.916 1.00 0.00 N +ATOM 2704 H ARG A 167 -11.164 -0.223 2.773 1.00 0.00 H +ATOM 2705 HA ARG A 167 -13.670 -1.260 1.510 1.00 0.00 H +ATOM 2706 HB2 ARG A 167 -12.968 -0.972 4.444 1.00 0.00 H +ATOM 2707 HB3 ARG A 167 -14.620 -1.114 3.853 1.00 0.00 H +ATOM 2708 HG2 ARG A 167 -14.139 -3.279 2.857 1.00 0.00 H +ATOM 2709 HG3 ARG A 167 -12.464 -3.216 3.429 1.00 0.00 H +ATOM 2710 HD2 ARG A 167 -13.070 -3.494 5.670 1.00 0.00 H +ATOM 2711 HD3 ARG A 167 -14.668 -2.813 5.424 1.00 0.00 H +ATOM 2712 HE ARG A 167 -15.530 -4.810 4.618 1.00 0.00 H +ATOM 2713 HH11 ARG A 167 -12.151 -6.837 5.519 1.00 0.00 H +ATOM 2714 HH12 ARG A 167 -12.120 -5.103 5.446 1.00 0.00 H +ATOM 2715 HH21 ARG A 167 -14.087 -7.973 5.015 1.00 0.00 H +ATOM 2716 HH22 ARG A 167 -15.556 -7.091 4.667 1.00 0.00 H +ATOM 2717 N ASP A 168 -14.907 0.855 1.602 1.00 0.00 N +ATOM 2718 CA ASP A 168 -15.655 2.113 1.492 1.00 0.00 C +ATOM 2719 C ASP A 168 -16.195 2.597 2.825 1.00 0.00 C +ATOM 2720 O ASP A 168 -15.694 3.556 3.409 1.00 0.00 O +ATOM 2721 CB ASP A 168 -16.843 1.951 0.533 1.00 0.00 C +ATOM 2722 CG ASP A 168 -16.433 1.948 -0.919 1.00 0.00 C +ATOM 2723 OD1 ASP A 168 -15.549 2.752 -1.279 1.00 0.00 O +ATOM 2724 OD2 ASP A 168 -17.011 1.157 -1.701 1.00 0.00 O +ATOM 2725 H ASP A 168 -15.292 0.050 1.130 1.00 0.00 H +ATOM 2726 HA ASP A 168 -14.991 2.887 1.106 1.00 0.00 H +ATOM 2727 HB2 ASP A 168 -17.383 1.029 0.759 1.00 0.00 H +ATOM 2728 HB3 ASP A 168 -17.530 2.789 0.665 1.00 0.00 H +ATOM 2729 N GLN A 169 -17.257 1.930 3.268 1.00 0.00 N +ATOM 2730 CA GLN A 169 -17.908 2.206 4.542 1.00 0.00 C +ATOM 2731 C GLN A 169 -17.132 1.518 5.664 1.00 0.00 C +ATOM 2732 O GLN A 169 -16.185 0.779 5.388 1.00 0.00 O +ATOM 2733 CB GLN A 169 -19.362 1.723 4.501 1.00 0.00 C +ATOM 2734 CG GLN A 169 -20.165 2.260 3.325 1.00 0.00 C +ATOM 2735 CD GLN A 169 -20.497 3.735 3.463 1.00 0.00 C +ATOM 2736 NE2 GLN A 169 -20.734 4.393 2.335 1.00 0.00 N +ATOM 2737 OE1 GLN A 169 -20.537 4.275 4.570 1.00 0.00 O +ATOM 2738 H GLN A 169 -17.617 1.167 2.715 1.00 0.00 H +ATOM 2739 HA GLN A 169 -17.906 3.283 4.719 1.00 0.00 H +ATOM 2740 HB2 GLN A 169 -19.348 0.635 4.417 1.00 0.00 H +ATOM 2741 HB3 GLN A 169 -19.879 1.962 5.427 1.00 0.00 H +ATOM 2742 HG2 GLN A 169 -19.648 2.078 2.382 1.00 0.00 H +ATOM 2743 HG3 GLN A 169 -21.108 1.715 3.278 1.00 0.00 H +ATOM 2744 HE21 GLN A 169 -20.948 5.378 2.379 1.00 0.00 H +ATOM 2745 HE22 GLN A 169 -20.678 3.918 1.447 1.00 0.00 H +ATOM 2746 N PRO A 170 -17.509 1.762 6.932 1.00 0.00 N +ATOM 2747 CA PRO A 170 -16.808 1.017 7.981 1.00 0.00 C +ATOM 2748 C PRO A 170 -17.010 -0.494 7.873 1.00 0.00 C +ATOM 2749 O PRO A 170 -17.965 -0.959 7.246 1.00 0.00 O +ATOM 2750 CB PRO A 170 -17.428 1.562 9.269 1.00 0.00 C +ATOM 2751 CG PRO A 170 -17.858 2.935 8.914 1.00 0.00 C +ATOM 2752 CD PRO A 170 -18.340 2.841 7.495 1.00 0.00 C +ATOM 2753 HA PRO A 170 -15.745 1.264 7.955 1.00 0.00 H +ATOM 2754 HB2 PRO A 170 -18.303 0.971 9.547 1.00 0.00 H +ATOM 2755 HB3 PRO A 170 -16.704 1.571 10.083 1.00 0.00 H +ATOM 2756 HG2 PRO A 170 -18.645 3.293 9.579 1.00 0.00 H +ATOM 2757 HG3 PRO A 170 -16.998 3.606 8.958 1.00 0.00 H +ATOM 2758 HD2 PRO A 170 -19.390 2.548 7.484 1.00 0.00 H +ATOM 2759 HD3 PRO A 170 -18.192 3.786 6.971 1.00 0.00 H +ATOM 2760 N HIE A 171 -16.086 -1.244 8.464 1.00 0.00 N +ATOM 2761 CA HIE A 171 -16.201 -2.691 8.541 1.00 0.00 C +ATOM 2762 C HIE A 171 -17.512 -3.027 9.247 1.00 0.00 C +ATOM 2763 O HIE A 171 -17.922 -2.310 10.162 1.00 0.00 O +ATOM 2764 CB HIE A 171 -14.994 -3.284 9.284 1.00 0.00 C +ATOM 2765 CG HIE A 171 -14.844 -4.767 9.128 1.00 0.00 C +ATOM 2766 CD2 HIE A 171 -14.080 -5.503 8.285 1.00 0.00 C +ATOM 2767 ND1 HIE A 171 -15.519 -5.672 9.919 1.00 0.00 N +ATOM 2768 CE1 HIE A 171 -15.188 -6.900 9.562 1.00 0.00 C +ATOM 2769 NE2 HIE A 171 -14.315 -6.827 8.574 1.00 0.00 N +ATOM 2770 H HIE A 171 -15.321 -0.799 8.950 1.00 0.00 H +ATOM 2771 HA HIE A 171 -16.186 -3.057 7.517 1.00 0.00 H +ATOM 2772 HB2 HIE A 171 -14.084 -2.820 8.899 1.00 0.00 H +ATOM 2773 HB3 HIE A 171 -15.065 -3.043 10.345 1.00 0.00 H +ATOM 2774 HD2 HIE A 171 -13.375 -5.101 7.578 1.00 0.00 H +ATOM 2775 HE1 HIE A 171 -15.639 -7.805 9.929 1.00 0.00 H +ATOM 2776 HE2 HIE A 171 -13.883 -7.616 8.115 1.00 0.00 H +ATOM 2777 N PRO A 172 -18.191 -4.096 8.802 1.00 0.00 N +ATOM 2778 CA PRO A 172 -19.442 -4.559 9.414 1.00 0.00 C +ATOM 2779 C PRO A 172 -19.350 -4.672 10.935 1.00 0.00 C +ATOM 2780 O PRO A 172 -20.348 -4.463 11.626 1.00 0.00 O +ATOM 2781 CB PRO A 172 -19.649 -5.932 8.775 1.00 0.00 C +ATOM 2782 CG PRO A 172 -19.026 -5.799 7.433 1.00 0.00 C +ATOM 2783 CD PRO A 172 -17.835 -4.894 7.614 1.00 0.00 C +ATOM 2784 HA PRO A 172 -20.254 -3.886 9.133 1.00 0.00 H +ATOM 2785 HB2 PRO A 172 -19.115 -6.697 9.342 1.00 0.00 H +ATOM 2786 HB3 PRO A 172 -20.708 -6.184 8.705 1.00 0.00 H +ATOM 2787 HG2 PRO A 172 -18.730 -6.769 7.033 1.00 0.00 H +ATOM 2788 HG3 PRO A 172 -19.736 -5.320 6.757 1.00 0.00 H +ATOM 2789 HD2 PRO A 172 -16.949 -5.496 7.789 1.00 0.00 H +ATOM 2790 HD3 PRO A 172 -17.713 -4.269 6.729 1.00 0.00 H +ATOM 2791 N PHE A 173 -18.162 -4.991 11.440 1.00 0.00 N +ATOM 2792 CA PHE A 173 -17.913 -5.033 12.874 1.00 0.00 C +ATOM 2793 C PHE A 173 -18.155 -3.668 13.514 1.00 0.00 C +ATOM 2794 O PHE A 173 -18.821 -3.567 14.543 1.00 0.00 O +ATOM 2795 CB PHE A 173 -16.483 -5.501 13.154 1.00 0.00 C +ATOM 2796 CG PHE A 173 -16.157 -5.626 14.619 1.00 0.00 C +ATOM 2797 CD1 PHE A 173 -16.434 -6.797 15.306 1.00 0.00 C +ATOM 2798 CD2 PHE A 173 -15.572 -4.572 15.308 1.00 0.00 C +ATOM 2799 CE1 PHE A 173 -16.135 -6.917 16.652 1.00 0.00 C +ATOM 2800 CE2 PHE A 173 -15.276 -4.685 16.654 1.00 0.00 C +ATOM 2801 CZ PHE A 173 -15.557 -5.859 17.326 1.00 0.00 C +ATOM 2802 H PHE A 173 -17.382 -5.156 10.820 1.00 0.00 H +ATOM 2803 HA PHE A 173 -18.602 -5.750 13.324 1.00 0.00 H +ATOM 2804 HB2 PHE A 173 -16.337 -6.474 12.683 1.00 0.00 H +ATOM 2805 HB3 PHE A 173 -15.779 -4.807 12.692 1.00 0.00 H +ATOM 2806 HD1 PHE A 173 -16.891 -7.631 14.791 1.00 0.00 H +ATOM 2807 HD2 PHE A 173 -15.335 -3.652 14.792 1.00 0.00 H +ATOM 2808 HE1 PHE A 173 -16.362 -7.834 17.176 1.00 0.00 H +ATOM 2809 HE2 PHE A 173 -14.825 -3.854 17.178 1.00 0.00 H +ATOM 2810 HZ PHE A 173 -15.325 -5.950 18.378 1.00 0.00 H +ATOM 2811 N ILE A 174 -17.616 -2.623 12.895 1.00 0.00 N +ATOM 2812 CA ILE A 174 -17.717 -1.268 13.432 1.00 0.00 C +ATOM 2813 C ILE A 174 -19.161 -0.762 13.486 1.00 0.00 C +ATOM 2814 O ILE A 174 -19.573 -0.149 14.469 1.00 0.00 O +ATOM 2815 CB ILE A 174 -16.868 -0.280 12.606 1.00 0.00 C +ATOM 2816 CG1 ILE A 174 -15.393 -0.672 12.672 1.00 0.00 C +ATOM 2817 CG2 ILE A 174 -17.054 1.145 13.113 1.00 0.00 C +ATOM 2818 CD1 ILE A 174 -14.814 -0.622 14.076 1.00 0.00 C +ATOM 2819 H ILE A 174 -17.106 -2.761 12.035 1.00 0.00 H +ATOM 2820 HA ILE A 174 -17.367 -1.298 14.461 1.00 0.00 H +ATOM 2821 HB ILE A 174 -17.184 -0.311 11.565 1.00 0.00 H +ATOM 2822 HG12 ILE A 174 -15.262 -1.678 12.274 1.00 0.00 H +ATOM 2823 HG13 ILE A 174 -14.817 -0.004 12.030 1.00 0.00 H +ATOM 2824 HG21 ILE A 174 -16.310 1.802 12.662 1.00 0.00 H +ATOM 2825 HG22 ILE A 174 -18.037 1.522 12.830 1.00 0.00 H +ATOM 2826 HG23 ILE A 174 -16.955 1.197 14.197 1.00 0.00 H +ATOM 2827 HD11 ILE A 174 -14.077 0.179 14.125 1.00 0.00 H +ATOM 2828 HD12 ILE A 174 -15.550 -0.438 14.847 1.00 0.00 H +ATOM 2829 HD13 ILE A 174 -14.316 -1.563 14.304 1.00 0.00 H +ATOM 2830 N THR A 175 -19.926 -1.022 12.430 1.00 0.00 N +ATOM 2831 CA THR A 175 -21.322 -0.599 12.380 1.00 0.00 C +ATOM 2832 C THR A 175 -22.133 -1.240 13.503 1.00 0.00 C +ATOM 2833 O THR A 175 -22.875 -0.560 14.215 1.00 0.00 O +ATOM 2834 CB THR A 175 -21.960 -0.943 11.027 1.00 0.00 C +ATOM 2835 CG2 THR A 175 -23.432 -0.556 11.014 1.00 0.00 C +ATOM 2836 OG1 THR A 175 -21.275 -0.233 9.989 1.00 0.00 O +ATOM 2837 H THR A 175 -19.543 -1.526 11.642 1.00 0.00 H +ATOM 2838 HA THR A 175 -21.359 0.483 12.513 1.00 0.00 H +ATOM 2839 HB THR A 175 -21.871 -2.013 10.839 1.00 0.00 H +ATOM 2840 HG1 THR A 175 -21.373 0.709 10.146 1.00 0.00 H +ATOM 2841 HG21 THR A 175 -23.823 -0.655 10.001 1.00 0.00 H +ATOM 2842 HG22 THR A 175 -24.004 -1.219 11.661 1.00 0.00 H +ATOM 2843 HG23 THR A 175 -23.556 0.475 11.347 1.00 0.00 H +ATOM 2844 N SER A 176 -21.975 -2.550 13.663 1.00 0.00 N +ATOM 2845 CA SER A 176 -22.630 -3.278 14.744 1.00 0.00 C +ATOM 2846 C SER A 176 -22.172 -2.805 16.121 1.00 0.00 C +ATOM 2847 O SER A 176 -22.995 -2.600 17.013 1.00 0.00 O +ATOM 2848 CB SER A 176 -22.380 -4.776 14.604 1.00 0.00 C +ATOM 2849 OG SER A 176 -23.041 -5.288 13.464 1.00 0.00 O +ATOM 2850 H SER A 176 -21.356 -3.065 13.051 1.00 0.00 H +ATOM 2851 HA SER A 176 -23.702 -3.101 14.674 1.00 0.00 H +ATOM 2852 HB2 SER A 176 -21.309 -4.967 14.520 1.00 0.00 H +ATOM 2853 HB3 SER A 176 -22.759 -5.284 15.489 1.00 0.00 H +ATOM 2854 HG SER A 176 -23.988 -5.231 13.622 1.00 0.00 H +ATOM 2855 N MET A 177 -20.863 -2.630 16.285 1.00 0.00 N +ATOM 2856 CA MET A 177 -20.287 -2.217 17.562 1.00 0.00 C +ATOM 2857 C MET A 177 -20.765 -0.837 18.010 1.00 0.00 C +ATOM 2858 O MET A 177 -21.159 -0.648 19.165 1.00 0.00 O +ATOM 2859 CB MET A 177 -18.763 -2.223 17.481 1.00 0.00 C +ATOM 2860 CG MET A 177 -18.075 -1.778 18.760 1.00 0.00 C +ATOM 2861 SD MET A 177 -16.367 -1.290 18.472 1.00 0.00 S +ATOM 2862 CE MET A 177 -16.598 0.125 17.392 1.00 0.00 C +ATOM 2863 H MET A 177 -20.238 -2.810 15.513 1.00 0.00 H +ATOM 2864 HA MET A 177 -20.588 -2.937 18.323 1.00 0.00 H +ATOM 2865 HB2 MET A 177 -18.421 -3.231 17.244 1.00 0.00 H +ATOM 2866 HB3 MET A 177 -18.484 -1.583 16.651 1.00 0.00 H +ATOM 2867 HG2 MET A 177 -18.579 -0.919 19.198 1.00 0.00 H +ATOM 2868 HG3 MET A 177 -18.111 -2.596 19.476 1.00 0.00 H +ATOM 2869 HE1 MET A 177 -17.283 0.830 17.863 1.00 0.00 H +ATOM 2870 HE2 MET A 177 -15.641 0.618 17.230 1.00 0.00 H +ATOM 2871 HE3 MET A 177 -16.999 -0.177 16.429 1.00 0.00 H +ATOM 2872 N VAL A 178 -20.718 0.127 17.098 1.00 0.00 N +ATOM 2873 CA VAL A 178 -21.120 1.492 17.415 1.00 0.00 C +ATOM 2874 C VAL A 178 -22.592 1.538 17.804 1.00 0.00 C +ATOM 2875 O VAL A 178 -22.965 2.171 18.794 1.00 0.00 O +ATOM 2876 CB VAL A 178 -20.862 2.445 16.227 1.00 0.00 C +ATOM 2877 CG1 VAL A 178 -21.548 3.786 16.446 1.00 0.00 C +ATOM 2878 CG2 VAL A 178 -19.370 2.633 16.022 1.00 0.00 C +ATOM 2879 H VAL A 178 -20.391 -0.075 16.164 1.00 0.00 H +ATOM 2880 HA VAL A 178 -20.537 1.839 18.270 1.00 0.00 H +ATOM 2881 HB VAL A 178 -21.278 2.000 15.321 1.00 0.00 H +ATOM 2882 HG11 VAL A 178 -21.238 4.490 15.673 1.00 0.00 H +ATOM 2883 HG12 VAL A 178 -22.632 3.689 16.384 1.00 0.00 H +ATOM 2884 HG13 VAL A 178 -21.275 4.194 17.419 1.00 0.00 H +ATOM 2885 HG21 VAL A 178 -19.192 3.184 15.099 1.00 0.00 H +ATOM 2886 HG22 VAL A 178 -18.950 3.194 16.858 1.00 0.00 H +ATOM 2887 HG23 VAL A 178 -18.854 1.678 15.963 1.00 0.00 H +ATOM 2888 N ARG A 179 -23.421 0.843 17.031 1.00 0.00 N +ATOM 2889 CA ARG A 179 -24.857 0.806 17.277 1.00 0.00 C +ATOM 2890 C ARG A 179 -25.186 0.100 18.599 1.00 0.00 C +ATOM 2891 O ARG A 179 -26.091 0.514 19.327 1.00 0.00 O +ATOM 2892 CB ARG A 179 -25.570 0.122 16.107 1.00 0.00 C +ATOM 2893 CG ARG A 179 -27.086 0.101 16.220 1.00 0.00 C +ATOM 2894 CD ARG A 179 -27.741 -0.197 14.876 1.00 0.00 C +ATOM 2895 NE ARG A 179 -27.259 -1.435 14.264 1.00 0.00 N +ATOM 2896 CZ ARG A 179 -26.841 -1.531 13.005 1.00 0.00 C +ATOM 2897 NH1 ARG A 179 -26.840 -0.461 12.220 1.00 0.00 N +ATOM 2898 NH2 ARG A 179 -26.422 -2.697 12.528 1.00 0.00 N +ATOM 2899 H ARG A 179 -23.059 0.333 16.236 1.00 0.00 H +ATOM 2900 HA ARG A 179 -25.219 1.833 17.345 1.00 0.00 H +ATOM 2901 HB2 ARG A 179 -25.301 0.664 15.199 1.00 0.00 H +ATOM 2902 HB3 ARG A 179 -25.200 -0.900 16.010 1.00 0.00 H +ATOM 2903 HG2 ARG A 179 -27.396 -0.639 16.957 1.00 0.00 H +ATOM 2904 HG3 ARG A 179 -27.434 1.079 16.554 1.00 0.00 H +ATOM 2905 HD2 ARG A 179 -28.816 -0.276 15.026 1.00 0.00 H +ATOM 2906 HD3 ARG A 179 -27.567 0.665 14.234 1.00 0.00 H +ATOM 2907 HE ARG A 179 -27.203 -2.253 14.858 1.00 0.00 H +ATOM 2908 HH11 ARG A 179 -27.158 0.424 12.580 1.00 0.00 H +ATOM 2909 HH12 ARG A 179 -26.521 -0.537 11.267 1.00 0.00 H +ATOM 2910 HH21 ARG A 179 -26.106 -2.775 11.576 1.00 0.00 H +ATOM 2911 HH22 ARG A 179 -26.398 -3.500 13.140 1.00 0.00 H +ATOM 2912 N ALA A 180 -24.439 -0.958 18.905 1.00 0.00 N +ATOM 2913 CA ALA A 180 -24.643 -1.719 20.133 1.00 0.00 C +ATOM 2914 C ALA A 180 -24.184 -0.944 21.367 1.00 0.00 C +ATOM 2915 O ALA A 180 -24.735 -1.120 22.456 1.00 0.00 O +ATOM 2916 CB ALA A 180 -23.919 -3.051 20.052 1.00 0.00 C +ATOM 2917 H ALA A 180 -23.724 -1.270 18.264 1.00 0.00 H +ATOM 2918 HA ALA A 180 -25.709 -1.924 20.239 1.00 0.00 H +ATOM 2919 HB1 ALA A 180 -24.104 -3.626 20.959 1.00 0.00 H +ATOM 2920 HB2 ALA A 180 -24.293 -3.620 19.202 1.00 0.00 H +ATOM 2921 HB3 ALA A 180 -22.846 -2.890 19.939 1.00 0.00 H +ATOM 2922 N LEU A 181 -23.172 -0.095 21.198 1.00 0.00 N +ATOM 2923 CA LEU A 181 -22.695 0.742 22.294 1.00 0.00 C +ATOM 2924 C LEU A 181 -23.607 1.949 22.480 1.00 0.00 C +ATOM 2925 O LEU A 181 -23.771 2.447 23.598 1.00 0.00 O +ATOM 2926 CB LEU A 181 -21.253 1.196 22.048 1.00 0.00 C +ATOM 2927 CG LEU A 181 -20.155 0.151 22.272 1.00 0.00 C +ATOM 2928 CD1 LEU A 181 -18.789 0.716 21.922 1.00 0.00 C +ATOM 2929 CD2 LEU A 181 -20.172 -0.353 23.703 1.00 0.00 C +ATOM 2930 H LEU A 181 -22.740 0.008 20.290 1.00 0.00 H +ATOM 2931 HA LEU A 181 -22.740 0.178 23.223 1.00 0.00 H +ATOM 2932 HB2 LEU A 181 -21.179 1.575 21.027 1.00 0.00 H +ATOM 2933 HB3 LEU A 181 -21.046 2.036 22.714 1.00 0.00 H +ATOM 2934 HG LEU A 181 -20.339 -0.702 21.620 1.00 0.00 H +ATOM 2935 HD11 LEU A 181 -18.026 -0.052 22.045 1.00 0.00 H +ATOM 2936 HD12 LEU A 181 -18.781 1.045 20.882 1.00 0.00 H +ATOM 2937 HD13 LEU A 181 -18.557 1.563 22.569 1.00 0.00 H +ATOM 2938 HD21 LEU A 181 -19.326 -1.022 23.865 1.00 0.00 H +ATOM 2939 HD22 LEU A 181 -20.101 0.480 24.396 1.00 0.00 H +ATOM 2940 HD23 LEU A 181 -21.079 -0.920 23.904 1.00 0.00 H +ATOM 2941 N ASP A 182 -24.195 2.421 21.383 1.00 0.00 N +ATOM 2942 CA ASP A 182 -25.184 3.493 21.449 1.00 0.00 C +ATOM 2943 C ASP A 182 -26.393 3.024 22.245 1.00 0.00 C +ATOM 2944 O ASP A 182 -27.009 3.798 22.975 1.00 0.00 O +ATOM 2945 CB ASP A 182 -25.612 3.941 20.045 1.00 0.00 C +ATOM 2946 CG ASP A 182 -24.774 5.097 19.514 1.00 0.00 C +ATOM 2947 OD1 ASP A 182 -24.287 5.907 20.331 1.00 0.00 O +ATOM 2948 OD2 ASP A 182 -24.601 5.198 18.278 1.00 0.00 O +ATOM 2949 H ASP A 182 -23.994 2.011 20.482 1.00 0.00 H +ATOM 2950 HA ASP A 182 -24.756 4.333 21.995 1.00 0.00 H +ATOM 2951 HB2 ASP A 182 -25.576 3.103 19.351 1.00 0.00 H +ATOM 2952 HB3 ASP A 182 -26.646 4.289 20.081 1.00 0.00 H +ATOM 2953 N GLU A 183 -26.719 1.743 22.101 1.00 0.00 N +ATOM 2954 CA GLU A 183 -27.839 1.146 22.814 1.00 0.00 C +ATOM 2955 C GLU A 183 -27.580 1.126 24.317 1.00 0.00 C +ATOM 2956 O GLU A 183 -28.453 1.475 25.111 1.00 0.00 O +ATOM 2957 CB GLU A 183 -28.107 -0.272 22.299 1.00 0.00 C +ATOM 2958 CG GLU A 183 -29.305 -0.960 22.942 1.00 0.00 C +ATOM 2959 CD GLU A 183 -30.629 -0.296 22.594 1.00 0.00 C +ATOM 2960 OE1 GLU A 183 -30.682 0.478 21.613 1.00 0.00 O +ATOM 2961 OE2 GLU A 183 -31.623 -0.549 23.306 1.00 0.00 O +ATOM 2962 H GLU A 183 -26.193 1.165 21.461 1.00 0.00 H +ATOM 2963 HA GLU A 183 -28.724 1.754 22.627 1.00 0.00 H +ATOM 2964 HB2 GLU A 183 -28.248 -0.245 21.218 1.00 0.00 H +ATOM 2965 HB3 GLU A 183 -27.234 -0.890 22.494 1.00 0.00 H +ATOM 2966 HG2 GLU A 183 -29.339 -1.989 22.584 1.00 0.00 H +ATOM 2967 HG3 GLU A 183 -29.183 -0.994 24.026 1.00 0.00 H +ATOM 2968 N ALA A 184 -26.372 0.725 24.700 1.00 0.00 N +ATOM 2969 CA ALA A 184 -25.985 0.689 26.105 1.00 0.00 C +ATOM 2970 C ALA A 184 -26.053 2.076 26.744 1.00 0.00 C +ATOM 2971 O ALA A 184 -26.518 2.221 27.871 1.00 0.00 O +ATOM 2972 CB ALA A 184 -24.587 0.103 26.253 1.00 0.00 C +ATOM 2973 H ALA A 184 -25.691 0.453 24.004 1.00 0.00 H +ATOM 2974 HA ALA A 184 -26.681 0.037 26.634 1.00 0.00 H +ATOM 2975 HB1 ALA A 184 -24.321 0.053 27.309 1.00 0.00 H +ATOM 2976 HB2 ALA A 184 -24.557 -0.904 25.834 1.00 0.00 H +ATOM 2977 HB3 ALA A 184 -23.860 0.727 25.732 1.00 0.00 H +ATOM 2978 N MET A 185 -25.596 3.095 26.023 1.00 0.00 N +ATOM 2979 CA MET A 185 -25.630 4.461 26.540 1.00 0.00 C +ATOM 2980 C MET A 185 -27.063 4.983 26.615 1.00 0.00 C +ATOM 2981 O MET A 185 -27.476 5.551 27.627 1.00 0.00 O +ATOM 2982 CB MET A 185 -24.778 5.392 25.671 1.00 0.00 C +ATOM 2983 CG MET A 185 -24.691 6.829 26.180 1.00 0.00 C +ATOM 2984 SD MET A 185 -23.931 7.963 24.994 1.00 0.00 S +ATOM 2985 CE MET A 185 -25.119 7.891 23.652 1.00 0.00 C +ATOM 2986 H MET A 185 -25.214 2.936 25.100 1.00 0.00 H +ATOM 2987 HA MET A 185 -25.209 4.464 27.547 1.00 0.00 H +ATOM 2988 HB2 MET A 185 -23.769 4.991 25.600 1.00 0.00 H +ATOM 2989 HB3 MET A 185 -25.196 5.391 24.665 1.00 0.00 H +ATOM 2990 HG2 MET A 185 -25.691 7.203 26.398 1.00 0.00 H +ATOM 2991 HG3 MET A 185 -24.114 6.843 27.105 1.00 0.00 H +ATOM 2992 HE1 MET A 185 -25.155 8.859 23.150 1.00 0.00 H +ATOM 2993 HE2 MET A 185 -24.813 7.128 22.934 1.00 0.00 H +ATOM 2994 HE3 MET A 185 -26.110 7.652 24.040 1.00 0.00 H +ATOM 2995 N ASN A 186 -27.817 4.778 25.539 1.00 0.00 N +ATOM 2996 CA ASN A 186 -29.186 5.275 25.439 1.00 0.00 C +ATOM 2997 C ASN A 186 -30.147 4.589 26.416 1.00 0.00 C +ATOM 2998 O ASN A 186 -31.152 5.176 26.822 1.00 0.00 O +ATOM 2999 CB ASN A 186 -29.695 5.107 24.004 1.00 0.00 C +ATOM 3000 CG ASN A 186 -31.072 5.707 23.796 1.00 0.00 C +ATOM 3001 ND2 ASN A 186 -31.880 5.056 22.965 1.00 0.00 N +ATOM 3002 OD1 ASN A 186 -31.413 6.734 24.385 1.00 0.00 O +ATOM 3003 H ASN A 186 -27.424 4.307 24.737 1.00 0.00 H +ATOM 3004 HA ASN A 186 -29.170 6.341 25.674 1.00 0.00 H +ATOM 3005 HB2 ASN A 186 -29.006 5.599 23.316 1.00 0.00 H +ATOM 3006 HB3 ASN A 186 -29.716 4.044 23.759 1.00 0.00 H +ATOM 3007 HD21 ASN A 186 -32.778 5.460 22.746 1.00 0.00 H +ATOM 3008 HD22 ASN A 186 -31.532 4.255 22.461 1.00 0.00 H +ATOM 3009 N LYS A 187 -29.835 3.352 26.795 1.00 0.00 N +ATOM 3010 CA LYS A 187 -30.703 2.591 27.690 1.00 0.00 C +ATOM 3011 C LYS A 187 -30.686 3.165 29.108 1.00 0.00 C +ATOM 3012 O LYS A 187 -31.564 2.865 29.918 1.00 0.00 O +ATOM 3013 CB LYS A 187 -30.295 1.113 27.718 1.00 0.00 C +ATOM 3014 CG LYS A 187 -31.388 0.193 28.247 1.00 0.00 C +ATOM 3015 CD LYS A 187 -30.838 -1.109 28.795 1.00 0.00 C +ATOM 3016 CE LYS A 187 -30.132 -1.916 27.727 1.00 0.00 C +ATOM 3017 NZ LYS A 187 -29.654 -3.214 28.278 1.00 0.00 N +ATOM 3018 H LYS A 187 -28.999 2.911 26.433 1.00 0.00 H +ATOM 3019 HA LYS A 187 -31.721 2.659 27.307 1.00 0.00 H +ATOM 3020 HB2 LYS A 187 -30.088 0.777 26.707 1.00 0.00 H +ATOM 3021 HB3 LYS A 187 -29.386 1.011 28.314 1.00 0.00 H +ATOM 3022 HG2 LYS A 187 -31.942 0.662 29.054 1.00 0.00 H +ATOM 3023 HG3 LYS A 187 -32.098 -0.028 27.458 1.00 0.00 H +ATOM 3024 HD2 LYS A 187 -30.136 -0.884 29.587 1.00 0.00 H +ATOM 3025 HD3 LYS A 187 -31.661 -1.694 29.208 1.00 0.00 H +ATOM 3026 HE2 LYS A 187 -30.821 -2.104 26.903 1.00 0.00 H +ATOM 3027 HE3 LYS A 187 -29.280 -1.348 27.350 1.00 0.00 H +ATOM 3028 HZ1 LYS A 187 -30.434 -3.762 28.613 1.00 0.00 H +ATOM 3029 HZ2 LYS A 187 -29.169 -3.743 27.565 1.00 0.00 H +ATOM 3030 HZ3 LYS A 187 -29.013 -3.051 29.042 1.00 0.00 H +ATOM 3031 N GLN A 188 -29.688 3.996 29.400 1.00 0.00 N +ATOM 3032 CA GLN A 188 -29.554 4.608 30.718 1.00 0.00 C +ATOM 3033 C GLN A 188 -30.663 5.620 31.009 1.00 0.00 C +ATOM 3034 O GLN A 188 -30.825 6.051 32.153 1.00 0.00 O +ATOM 3035 CB GLN A 188 -28.190 5.294 30.859 1.00 0.00 C +ATOM 3036 CG GLN A 188 -26.999 4.346 30.926 1.00 0.00 C +ATOM 3037 CD GLN A 188 -25.697 5.067 31.228 1.00 0.00 C +ATOM 3038 NE2 GLN A 188 -25.303 5.204 32.388 1.00 0.00 N +ATOM 3039 OE1 GLN A 188 -25.022 5.534 30.182 1.00 0.00 O +ATOM 3040 H GLN A 188 -28.994 4.221 28.700 1.00 0.00 H +ATOM 3041 HA GLN A 188 -29.621 3.826 31.475 1.00 0.00 H +ATOM 3042 HB2 GLN A 188 -28.052 6.010 30.050 1.00 0.00 H +ATOM 3043 HB3 GLN A 188 -28.195 5.862 31.791 1.00 0.00 H +ATOM 3044 HG2 GLN A 188 -27.180 3.602 31.704 1.00 0.00 H +ATOM 3045 HG3 GLN A 188 -26.902 3.822 29.977 1.00 0.00 H +ATOM 3046 HE21 GLN A 188 -25.876 4.875 33.152 1.00 0.00 H +ATOM 3047 HE22 GLN A 188 -24.461 5.731 32.558 1.00 0.00 H +ATOM 3048 N GLN A 189 -31.421 5.995 29.980 1.00 0.00 N +ATOM 3049 CA GLN A 189 -32.475 7.001 30.122 1.00 0.00 C +ATOM 3050 C GLN A 189 -33.880 6.401 30.149 1.00 0.00 C +ATOM 3051 O GLN A 189 -34.856 7.097 30.434 1.00 0.00 O +ATOM 3052 CB GLN A 189 -32.380 8.029 28.993 1.00 0.00 C +ATOM 3053 CG GLN A 189 -31.101 8.835 29.022 1.00 0.00 C +ATOM 3054 CD GLN A 189 -30.791 9.355 30.410 1.00 0.00 C +ATOM 3055 NE2 GLN A 189 -31.703 10.149 30.964 1.00 0.00 N +ATOM 3056 OE1 GLN A 189 -29.744 9.044 30.982 1.00 0.00 O +ATOM 3057 H GLN A 189 -31.224 5.638 29.056 1.00 0.00 H +ATOM 3058 HA GLN A 189 -32.365 7.520 31.072 1.00 0.00 H +ATOM 3059 HB2 GLN A 189 -32.462 7.524 28.029 1.00 0.00 H +ATOM 3060 HB3 GLN A 189 -33.217 8.723 29.077 1.00 0.00 H +ATOM 3061 HG2 GLN A 189 -30.274 8.210 28.682 1.00 0.00 H +ATOM 3062 HG3 GLN A 189 -31.197 9.675 28.333 1.00 0.00 H +ATOM 3063 HE21 GLN A 189 -31.531 10.544 31.876 1.00 0.00 H +ATOM 3064 HE22 GLN A 189 -32.542 10.381 30.456 1.00 0.00 H +ATOM 3065 N ARG A 190 -33.979 5.110 29.858 1.00 0.00 N +ATOM 3066 CA ARG A 190 -35.273 4.443 29.833 1.00 0.00 C +ATOM 3067 C ARG A 190 -35.735 4.048 31.228 1.00 0.00 C +ATOM 3068 O ARG A 190 -35.185 3.130 31.837 1.00 0.00 O +ATOM 3069 CB ARG A 190 -35.219 3.207 28.938 1.00 0.00 C +ATOM 3070 CG ARG A 190 -34.855 3.514 27.505 1.00 0.00 C +ATOM 3071 CD ARG A 190 -34.652 2.242 26.723 1.00 0.00 C +ATOM 3072 NE ARG A 190 -33.968 2.500 25.465 1.00 0.00 N +ATOM 3073 CZ ARG A 190 -33.320 1.569 24.779 1.00 0.00 C +ATOM 3074 NH1 ARG A 190 -33.276 0.328 25.243 1.00 0.00 N +ATOM 3075 NH2 ARG A 190 -32.714 1.880 23.641 1.00 0.00 N +ATOM 3076 H ARG A 190 -33.147 4.569 29.667 1.00 0.00 H +ATOM 3077 HA ARG A 190 -36.011 5.122 29.401 1.00 0.00 H +ATOM 3078 HB2 ARG A 190 -34.484 2.512 29.347 1.00 0.00 H +ATOM 3079 HB3 ARG A 190 -36.194 2.717 28.953 1.00 0.00 H +ATOM 3080 HG2 ARG A 190 -35.620 4.131 27.041 1.00 0.00 H +ATOM 3081 HG3 ARG A 190 -33.915 4.067 27.489 1.00 0.00 H +ATOM 3082 HD2 ARG A 190 -34.037 1.574 27.327 1.00 0.00 H +ATOM 3083 HD3 ARG A 190 -35.604 1.756 26.541 1.00 0.00 H +ATOM 3084 HE ARG A 190 -33.997 3.441 25.101 1.00 0.00 H +ATOM 3085 HH11 ARG A 190 -33.766 0.088 26.089 1.00 0.00 H +ATOM 3086 HH12 ARG A 190 -32.787 -0.374 24.703 1.00 0.00 H +ATOM 3087 HH21 ARG A 190 -32.741 2.826 23.296 1.00 0.00 H +ATOM 3088 HH22 ARG A 190 -32.225 1.162 23.122 1.00 0.00 H +ATOM 3089 N ALA A 191 -36.756 4.742 31.722 1.00 0.00 N +ATOM 3090 CA ALA A 191 -37.332 4.440 33.027 1.00 0.00 C +ATOM 3091 C ALA A 191 -37.941 3.038 33.044 1.00 0.00 C +ATOM 3092 O ALA A 191 -37.988 2.384 34.087 1.00 0.00 O +ATOM 3093 CB ALA A 191 -38.379 5.482 33.398 1.00 0.00 C +ATOM 3094 H ALA A 191 -37.143 5.510 31.194 1.00 0.00 H +ATOM 3095 HA ALA A 191 -36.537 4.476 33.773 1.00 0.00 H +ATOM 3096 HB1 ALA A 191 -38.782 5.264 34.388 1.00 0.00 H +ATOM 3097 HB2 ALA A 191 -37.921 6.472 33.415 1.00 0.00 H +ATOM 3098 HB3 ALA A 191 -39.192 5.472 32.671 1.00 0.00 H +ATOM 3099 N ASN A 192 -38.404 2.586 31.882 1.00 0.00 N +ATOM 3100 CA ASN A 192 -38.950 1.240 31.736 1.00 0.00 C +ATOM 3101 C ASN A 192 -38.317 0.516 30.559 1.00 0.00 C +ATOM 3102 O ASN A 192 -38.917 0.433 29.487 1.00 0.00 O +ATOM 3103 CB ASN A 192 -40.466 1.292 31.553 1.00 0.00 C +ATOM 3104 CG ASN A 192 -41.162 2.043 32.666 1.00 0.00 C +ATOM 3105 ND2 ASN A 192 -41.087 1.506 33.880 1.00 0.00 N +ATOM 3106 OD1 ASN A 192 -41.765 3.093 32.438 1.00 0.00 O +ATOM 3107 H ASN A 192 -38.363 3.175 31.064 1.00 0.00 H +ATOM 3108 HA ASN A 192 -38.765 0.653 32.636 1.00 0.00 H +ATOM 3109 HB2 ASN A 192 -40.709 1.791 30.613 1.00 0.00 H +ATOM 3110 HB3 ASN A 192 -40.859 0.275 31.514 1.00 0.00 H +ATOM 3111 HD21 ASN A 192 -41.537 1.975 34.650 1.00 0.00 H +ATOM 3112 HD22 ASN A 192 -40.573 0.652 34.029 1.00 0.00 H +ATOM 3113 N PRO A 193 -37.099 -0.016 30.756 1.00 0.00 N +ATOM 3114 CA PRO A 193 -36.323 -0.667 29.693 1.00 0.00 C +ATOM 3115 C PRO A 193 -37.076 -1.804 29.002 1.00 0.00 C +ATOM 3116 O PRO A 193 -36.844 -2.066 27.820 1.00 0.00 O +ATOM 3117 CB PRO A 193 -35.096 -1.208 30.439 1.00 0.00 C +ATOM 3118 CG PRO A 193 -34.974 -0.346 31.645 1.00 0.00 C +ATOM 3119 CD PRO A 193 -36.382 -0.023 32.043 1.00 0.00 C +ATOM 3120 HA PRO A 193 -36.017 0.082 28.961 1.00 0.00 H +ATOM 3121 HB2 PRO A 193 -35.272 -2.238 30.757 1.00 0.00 H +ATOM 3122 HB3 PRO A 193 -34.200 -1.157 29.819 1.00 0.00 H +ATOM 3123 HG2 PRO A 193 -34.439 -0.853 32.449 1.00 0.00 H +ATOM 3124 HG3 PRO A 193 -34.451 0.573 31.376 1.00 0.00 H +ATOM 3125 HD2 PRO A 193 -36.783 -0.811 32.683 1.00 0.00 H +ATOM 3126 HD3 PRO A 193 -36.405 0.937 32.551 1.00 0.00 H +ATOM 3127 N ASP A 194 -37.973 -2.464 29.727 1.00 0.00 N +ATOM 3128 CA ASP A 194 -38.658 -3.631 29.186 1.00 0.00 C +ATOM 3129 C ASP A 194 -40.055 -3.316 28.673 1.00 0.00 C +ATOM 3130 O ASP A 194 -40.835 -4.226 28.395 1.00 0.00 O +ATOM 3131 CB ASP A 194 -38.727 -4.733 30.236 1.00 0.00 C +ATOM 3132 CG ASP A 194 -37.361 -5.168 30.699 1.00 0.00 C +ATOM 3133 OD1 ASP A 194 -36.748 -6.029 30.027 1.00 0.00 O +ATOM 3134 OD2 ASP A 194 -36.898 -4.638 31.732 1.00 0.00 O +ATOM 3135 H ASP A 194 -38.127 -2.224 30.695 1.00 0.00 H +ATOM 3136 HA ASP A 194 -38.095 -4.034 28.346 1.00 0.00 H +ATOM 3137 HB2 ASP A 194 -39.307 -4.381 31.091 1.00 0.00 H +ATOM 3138 HB3 ASP A 194 -39.235 -5.605 29.821 1.00 0.00 H +ATOM 3139 N ASP A 195 -40.371 -2.030 28.556 1.00 0.00 N +ATOM 3140 CA ASP A 195 -41.556 -1.624 27.817 1.00 0.00 C +ATOM 3141 C ASP A 195 -41.394 -2.147 26.393 1.00 0.00 C +ATOM 3142 O ASP A 195 -40.299 -2.095 25.831 1.00 0.00 O +ATOM 3143 CB ASP A 195 -41.732 -0.102 27.836 1.00 0.00 C +ATOM 3144 CG ASP A 195 -43.081 0.345 27.289 1.00 0.00 C +ATOM 3145 OD1 ASP A 195 -43.960 0.720 28.095 1.00 0.00 O +ATOM 3146 OD2 ASP A 195 -43.263 0.323 26.054 1.00 0.00 O +ATOM 3147 H ASP A 195 -39.703 -1.318 28.813 1.00 0.00 H +ATOM 3148 HA ASP A 195 -42.416 -2.071 28.314 1.00 0.00 H +ATOM 3149 HB2 ASP A 195 -41.647 0.245 28.867 1.00 0.00 H +ATOM 3150 HB3 ASP A 195 -40.934 0.366 27.257 1.00 0.00 H +ATOM 3151 N PRO A 196 -42.475 -2.680 25.809 1.00 0.00 N +ATOM 3152 CA PRO A 196 -42.404 -3.238 24.454 1.00 0.00 C +ATOM 3153 C PRO A 196 -42.122 -2.190 23.372 1.00 0.00 C +ATOM 3154 O PRO A 196 -41.984 -2.546 22.203 1.00 0.00 O +ATOM 3155 CB PRO A 196 -43.790 -3.868 24.263 1.00 0.00 C +ATOM 3156 CG PRO A 196 -44.665 -3.165 25.239 1.00 0.00 C +ATOM 3157 CD PRO A 196 -43.798 -2.886 26.421 1.00 0.00 C +ATOM 3158 HA PRO A 196 -41.649 -4.006 24.443 1.00 0.00 H +ATOM 3159 HB2 PRO A 196 -44.163 -3.763 23.243 1.00 0.00 H +ATOM 3160 HB3 PRO A 196 -43.737 -4.926 24.526 1.00 0.00 H +ATOM 3161 HG2 PRO A 196 -44.997 -2.219 24.808 1.00 0.00 H +ATOM 3162 HG3 PRO A 196 -45.527 -3.773 25.514 1.00 0.00 H +ATOM 3163 HD2 PRO A 196 -44.154 -2.001 26.949 1.00 0.00 H +ATOM 3164 HD3 PRO A 196 -43.766 -3.752 27.083 1.00 0.00 H +ATOM 3165 N ALA A 197 -42.033 -0.922 23.759 1.00 0.00 N +ATOM 3166 CA ALA A 197 -41.661 0.138 22.826 1.00 0.00 C +ATOM 3167 C ALA A 197 -40.213 -0.028 22.378 1.00 0.00 C +ATOM 3168 O ALA A 197 -39.822 0.441 21.309 1.00 0.00 O +ATOM 3169 CB ALA A 197 -41.865 1.505 23.460 1.00 0.00 C +ATOM 3170 H ALA A 197 -42.200 -0.673 24.724 1.00 0.00 H +ATOM 3171 HA ALA A 197 -42.302 0.071 21.946 1.00 0.00 H +ATOM 3172 HB1 ALA A 197 -41.576 2.284 22.754 1.00 0.00 H +ATOM 3173 HB2 ALA A 197 -42.916 1.636 23.718 1.00 0.00 H +ATOM 3174 HB3 ALA A 197 -41.257 1.592 24.361 1.00 0.00 H +ATOM 3175 N TYR A 198 -39.425 -0.701 23.209 1.00 0.00 N +ATOM 3176 CA TYR A 198 -38.007 -0.891 22.944 1.00 0.00 C +ATOM 3177 C TYR A 198 -37.727 -2.293 22.423 1.00 0.00 C +ATOM 3178 O TYR A 198 -36.593 -2.768 22.473 1.00 0.00 O +ATOM 3179 CB TYR A 198 -37.191 -0.616 24.209 1.00 0.00 C +ATOM 3180 CG TYR A 198 -37.451 0.753 24.796 1.00 0.00 C +ATOM 3181 CD1 TYR A 198 -37.144 1.902 24.078 1.00 0.00 C +ATOM 3182 CD2 TYR A 198 -38.001 0.900 26.063 1.00 0.00 C +ATOM 3183 CE1 TYR A 198 -37.379 3.158 24.598 1.00 0.00 C +ATOM 3184 CE2 TYR A 198 -38.239 2.156 26.596 1.00 0.00 C +ATOM 3185 CZ TYR A 198 -37.925 3.282 25.857 1.00 0.00 C +ATOM 3186 OH TYR A 198 -38.152 4.540 26.368 1.00 0.00 O +ATOM 3187 H TYR A 198 -39.809 -1.074 24.067 1.00 0.00 H +ATOM 3188 HA TYR A 198 -37.684 -0.187 22.180 1.00 0.00 H +ATOM 3189 HB2 TYR A 198 -37.423 -1.380 24.953 1.00 0.00 H +ATOM 3190 HB3 TYR A 198 -36.128 -0.684 23.975 1.00 0.00 H +ATOM 3191 HD1 TYR A 198 -36.719 1.813 23.088 1.00 0.00 H +ATOM 3192 HD2 TYR A 198 -38.272 0.023 26.634 1.00 0.00 H +ATOM 3193 HE1 TYR A 198 -37.147 4.039 24.017 1.00 0.00 H +ATOM 3194 HE2 TYR A 198 -38.676 2.253 27.578 1.00 0.00 H +ATOM 3195 HH TYR A 198 -38.703 4.526 27.156 1.00 0.00 H +ATOM 3196 N ASP A 199 -38.766 -2.950 21.918 1.00 0.00 N +ATOM 3197 CA ASP A 199 -38.619 -4.286 21.353 1.00 0.00 C +ATOM 3198 C ASP A 199 -37.780 -4.238 20.080 1.00 0.00 C +ATOM 3199 O ASP A 199 -36.989 -5.144 19.824 1.00 0.00 O +ATOM 3200 CB ASP A 199 -39.989 -4.917 21.073 1.00 0.00 C +ATOM 3201 CG ASP A 199 -40.572 -5.628 22.292 1.00 0.00 C +ATOM 3202 OD1 ASP A 199 -40.159 -5.318 23.429 1.00 0.00 O +ATOM 3203 OD2 ASP A 199 -41.446 -6.501 22.110 1.00 0.00 O +ATOM 3204 H ASP A 199 -39.686 -2.532 21.924 1.00 0.00 H +ATOM 3205 HA ASP A 199 -38.092 -4.920 22.067 1.00 0.00 H +ATOM 3206 HB2 ASP A 199 -40.684 -4.168 20.696 1.00 0.00 H +ATOM 3207 HB3 ASP A 199 -39.866 -5.669 20.291 1.00 0.00 H +ATOM 3208 N GLU A 200 -37.941 -3.178 19.290 1.00 0.00 N +ATOM 3209 CA GLU A 200 -37.144 -3.015 18.076 1.00 0.00 C +ATOM 3210 C GLU A 200 -35.666 -2.805 18.432 1.00 0.00 C +ATOM 3211 O GLU A 200 -34.769 -3.233 17.706 1.00 0.00 O +ATOM 3212 CB GLU A 200 -37.672 -1.850 17.227 1.00 0.00 C +ATOM 3213 CG GLU A 200 -37.466 -0.465 17.831 1.00 0.00 C +ATOM 3214 CD GLU A 200 -37.845 0.660 16.878 1.00 0.00 C +ATOM 3215 OE1 GLU A 200 -38.754 0.461 16.043 1.00 0.00 O +ATOM 3216 OE2 GLU A 200 -37.223 1.742 16.958 1.00 0.00 O +ATOM 3217 H GLU A 200 -38.609 -2.460 19.534 1.00 0.00 H +ATOM 3218 HA GLU A 200 -37.229 -3.927 17.484 1.00 0.00 H +ATOM 3219 HB2 GLU A 200 -37.158 -1.876 16.265 1.00 0.00 H +ATOM 3220 HB3 GLU A 200 -38.736 -2.006 17.042 1.00 0.00 H +ATOM 3221 HG2 GLU A 200 -38.050 -0.375 18.748 1.00 0.00 H +ATOM 3222 HG3 GLU A 200 -36.414 -0.326 18.068 1.00 0.00 H +ATOM 3223 N ASN A 201 -35.421 -2.161 19.566 1.00 0.00 N +ATOM 3224 CA ASN A 201 -34.064 -1.956 20.046 1.00 0.00 C +ATOM 3225 C ASN A 201 -33.448 -3.272 20.513 1.00 0.00 C +ATOM 3226 O ASN A 201 -32.286 -3.554 20.223 1.00 0.00 O +ATOM 3227 CB ASN A 201 -34.054 -0.923 21.171 1.00 0.00 C +ATOM 3228 CG ASN A 201 -34.674 0.396 20.749 1.00 0.00 C +ATOM 3229 ND2 ASN A 201 -33.843 1.417 20.582 1.00 0.00 N +ATOM 3230 OD1 ASN A 201 -35.890 0.495 20.579 1.00 0.00 O +ATOM 3231 H ASN A 201 -36.188 -1.805 20.120 1.00 0.00 H +ATOM 3232 HA ASN A 201 -33.460 -1.565 19.225 1.00 0.00 H +ATOM 3233 HB2 ASN A 201 -34.565 -1.298 22.056 1.00 0.00 H +ATOM 3234 HB3 ASN A 201 -33.014 -0.754 21.416 1.00 0.00 H +ATOM 3235 HD21 ASN A 201 -32.849 1.278 20.700 1.00 0.00 H +ATOM 3236 HD22 ASN A 201 -34.209 2.294 20.243 1.00 0.00 H +ATOM 3237 N LYS A 202 -34.233 -4.081 21.223 1.00 0.00 N +ATOM 3238 CA LYS A 202 -33.771 -5.387 21.692 1.00 0.00 C +ATOM 3239 C LYS A 202 -33.482 -6.331 20.523 1.00 0.00 C +ATOM 3240 O LYS A 202 -32.607 -7.190 20.609 1.00 0.00 O +ATOM 3241 CB LYS A 202 -34.802 -6.028 22.629 1.00 0.00 C +ATOM 3242 CG LYS A 202 -35.098 -5.252 23.912 1.00 0.00 C +ATOM 3243 CD LYS A 202 -36.143 -5.983 24.760 1.00 0.00 C +ATOM 3244 CE LYS A 202 -36.699 -5.112 25.883 1.00 0.00 C +ATOM 3245 NZ LYS A 202 -35.681 -4.800 26.920 1.00 0.00 N +ATOM 3246 H LYS A 202 -35.183 -3.801 21.430 1.00 0.00 H +ATOM 3247 HA LYS A 202 -32.842 -5.248 22.247 1.00 0.00 H +ATOM 3248 HB2 LYS A 202 -35.735 -6.159 22.078 1.00 0.00 H +ATOM 3249 HB3 LYS A 202 -34.441 -7.019 22.908 1.00 0.00 H +ATOM 3250 HG2 LYS A 202 -34.175 -5.178 24.488 1.00 0.00 H +ATOM 3251 HG3 LYS A 202 -35.420 -4.249 23.710 1.00 0.00 H +ATOM 3252 HD2 LYS A 202 -36.984 -6.258 24.121 1.00 0.00 H +ATOM 3253 HD3 LYS A 202 -35.714 -6.896 25.175 1.00 0.00 H +ATOM 3254 HE2 LYS A 202 -37.080 -4.183 25.455 1.00 0.00 H +ATOM 3255 HE3 LYS A 202 -37.533 -5.635 26.353 1.00 0.00 H +ATOM 3256 HZ1 LYS A 202 -36.100 -4.201 27.621 1.00 0.00 H +ATOM 3257 HZ2 LYS A 202 -35.377 -5.655 27.366 1.00 0.00 H +ATOM 3258 HZ3 LYS A 202 -34.894 -4.328 26.501 1.00 0.00 H +ATOM 3259 N ARG A 203 -34.226 -6.171 19.432 1.00 0.00 N +ATOM 3260 CA ARG A 203 -34.068 -7.036 18.265 1.00 0.00 C +ATOM 3261 C ARG A 203 -32.855 -6.638 17.424 1.00 0.00 C +ATOM 3262 O ARG A 203 -32.152 -7.495 16.892 1.00 0.00 O +ATOM 3263 CB ARG A 203 -35.329 -7.006 17.399 1.00 0.00 C +ATOM 3264 CG ARG A 203 -35.299 -7.992 16.241 1.00 0.00 C +ATOM 3265 CD ARG A 203 -35.966 -7.418 14.998 1.00 0.00 C +ATOM 3266 NE ARG A 203 -35.287 -6.216 14.508 1.00 0.00 N +ATOM 3267 CZ ARG A 203 -34.260 -6.225 13.662 1.00 0.00 C +ATOM 3268 NH1 ARG A 203 -33.779 -7.374 13.207 1.00 0.00 N +ATOM 3269 NH2 ARG A 203 -33.708 -5.083 13.272 1.00 0.00 N +ATOM 3270 H ARG A 203 -34.954 -5.469 19.421 1.00 0.00 H +ATOM 3271 HA ARG A 203 -33.942 -8.061 18.611 1.00 0.00 H +ATOM 3272 HB2 ARG A 203 -36.193 -7.242 18.023 1.00 0.00 H +ATOM 3273 HB3 ARG A 203 -35.467 -5.984 17.047 1.00 0.00 H +ATOM 3274 HG2 ARG A 203 -34.288 -8.286 15.974 1.00 0.00 H +ATOM 3275 HG3 ARG A 203 -35.825 -8.899 16.540 1.00 0.00 H +ATOM 3276 HD2 ARG A 203 -35.999 -8.182 14.220 1.00 0.00 H +ATOM 3277 HD3 ARG A 203 -36.995 -7.155 15.246 1.00 0.00 H +ATOM 3278 HE ARG A 203 -35.630 -5.325 14.837 1.00 0.00 H +ATOM 3279 HH11 ARG A 203 -34.176 -8.251 13.508 1.00 0.00 H +ATOM 3280 HH12 ARG A 203 -32.993 -7.386 12.573 1.00 0.00 H +ATOM 3281 HH21 ARG A 203 -34.054 -4.206 13.634 1.00 0.00 H +ATOM 3282 HH22 ARG A 203 -32.931 -5.089 12.630 1.00 0.00 H +ATOM 3283 N GLN A 204 -32.627 -5.335 17.291 1.00 0.00 N +ATOM 3284 CA GLN A 204 -31.468 -4.831 16.558 1.00 0.00 C +ATOM 3285 C GLN A 204 -30.179 -5.206 17.278 1.00 0.00 C +ATOM 3286 O GLN A 204 -29.184 -5.588 16.655 1.00 0.00 O +ATOM 3287 CB GLN A 204 -31.549 -3.314 16.389 1.00 0.00 C +ATOM 3288 CG GLN A 204 -30.364 -2.717 15.651 1.00 0.00 C +ATOM 3289 CD GLN A 204 -30.279 -3.184 14.208 1.00 0.00 C +ATOM 3290 NE2 GLN A 204 -29.468 -4.207 13.958 1.00 0.00 N +ATOM 3291 OE1 GLN A 204 -30.937 -2.629 13.328 1.00 0.00 O +ATOM 3292 H GLN A 204 -33.247 -4.666 17.728 1.00 0.00 H +ATOM 3293 HA GLN A 204 -31.462 -5.293 15.570 1.00 0.00 H +ATOM 3294 HB2 GLN A 204 -32.462 -3.067 15.846 1.00 0.00 H +ATOM 3295 HB3 GLN A 204 -31.611 -2.849 17.374 1.00 0.00 H +ATOM 3296 HG2 GLN A 204 -30.490 -1.635 15.649 1.00 0.00 H +ATOM 3297 HG3 GLN A 204 -29.434 -2.929 16.177 1.00 0.00 H +ATOM 3298 HE21 GLN A 204 -29.370 -4.547 13.015 1.00 0.00 H +ATOM 3299 HE22 GLN A 204 -28.942 -4.626 14.714 1.00 0.00 H +ATOM 3300 N PHE A 205 -30.221 -5.093 18.602 1.00 0.00 N +ATOM 3301 CA PHE A 205 -29.083 -5.390 19.458 1.00 0.00 C +ATOM 3302 C PHE A 205 -28.650 -6.850 19.370 1.00 0.00 C +ATOM 3303 O PHE A 205 -27.461 -7.138 19.261 1.00 0.00 O +ATOM 3304 CB PHE A 205 -29.421 -5.034 20.904 1.00 0.00 C +ATOM 3305 CG PHE A 205 -28.322 -5.334 21.877 1.00 0.00 C +ATOM 3306 CD1 PHE A 205 -27.275 -4.445 22.051 1.00 0.00 C +ATOM 3307 CD2 PHE A 205 -28.342 -6.495 22.630 1.00 0.00 C +ATOM 3308 CE1 PHE A 205 -26.261 -4.713 22.953 1.00 0.00 C +ATOM 3309 CE2 PHE A 205 -27.333 -6.767 23.534 1.00 0.00 C +ATOM 3310 CZ PHE A 205 -26.291 -5.874 23.695 1.00 0.00 C +ATOM 3311 H PHE A 205 -31.063 -4.752 19.045 1.00 0.00 H +ATOM 3312 HA PHE A 205 -28.245 -4.766 19.143 1.00 0.00 H +ATOM 3313 HB2 PHE A 205 -29.647 -3.968 20.956 1.00 0.00 H +ATOM 3314 HB3 PHE A 205 -30.320 -5.573 21.206 1.00 0.00 H +ATOM 3315 HD1 PHE A 205 -27.250 -3.523 21.486 1.00 0.00 H +ATOM 3316 HD2 PHE A 205 -29.151 -7.201 22.508 1.00 0.00 H +ATOM 3317 HE1 PHE A 205 -25.451 -4.010 23.075 1.00 0.00 H +ATOM 3318 HE2 PHE A 205 -27.360 -7.675 24.120 1.00 0.00 H +ATOM 3319 HZ PHE A 205 -25.503 -6.087 24.402 1.00 0.00 H +ATOM 3320 N GLN A 206 -29.608 -7.771 19.421 1.00 0.00 N +ATOM 3321 CA GLN A 206 -29.277 -9.193 19.374 1.00 0.00 C +ATOM 3322 C GLN A 206 -28.694 -9.554 18.009 1.00 0.00 C +ATOM 3323 O GLN A 206 -27.952 -10.530 17.882 1.00 0.00 O +ATOM 3324 CB GLN A 206 -30.502 -10.066 19.678 1.00 0.00 C +ATOM 3325 CG GLN A 206 -31.625 -9.950 18.656 1.00 0.00 C +ATOM 3326 CD GLN A 206 -32.795 -10.880 18.938 1.00 0.00 C +ATOM 3327 NE2 GLN A 206 -33.114 -11.735 17.970 1.00 0.00 N +ATOM 3328 OE1 GLN A 206 -33.409 -10.826 20.006 1.00 0.00 O +ATOM 3329 H GLN A 206 -30.573 -7.494 19.534 1.00 0.00 H +ATOM 3330 HA GLN A 206 -28.521 -9.397 20.134 1.00 0.00 H +ATOM 3331 HB2 GLN A 206 -30.179 -11.107 19.718 1.00 0.00 H +ATOM 3332 HB3 GLN A 206 -30.887 -9.798 20.663 1.00 0.00 H +ATOM 3333 HG2 GLN A 206 -32.000 -8.943 18.733 1.00 0.00 H +ATOM 3334 HG3 GLN A 206 -31.253 -10.131 17.648 1.00 0.00 H +ATOM 3335 HE21 GLN A 206 -33.881 -12.374 18.114 1.00 0.00 H +ATOM 3336 HE22 GLN A 206 -32.589 -11.741 17.109 1.00 0.00 H +ATOM 3337 N GLU A 207 -29.024 -8.758 16.994 1.00 0.00 N +ATOM 3338 CA GLU A 207 -28.492 -8.971 15.652 1.00 0.00 C +ATOM 3339 C GLU A 207 -27.131 -8.309 15.478 1.00 0.00 C +ATOM 3340 O GLU A 207 -26.273 -8.834 14.772 1.00 0.00 O +ATOM 3341 CB GLU A 207 -29.465 -8.459 14.588 1.00 0.00 C +ATOM 3342 CG GLU A 207 -30.651 -9.387 14.364 1.00 0.00 C +ATOM 3343 CD GLU A 207 -31.210 -9.309 12.956 1.00 0.00 C +ATOM 3344 OE1 GLU A 207 -30.555 -8.700 12.082 1.00 0.00 O +ATOM 3345 OE2 GLU A 207 -32.308 -9.861 12.724 1.00 0.00 O +ATOM 3346 H GLU A 207 -29.641 -7.974 17.146 1.00 0.00 H +ATOM 3347 HA GLU A 207 -28.388 -10.038 15.516 1.00 0.00 H +ATOM 3348 HB2 GLU A 207 -29.818 -7.456 14.830 1.00 0.00 H +ATOM 3349 HB3 GLU A 207 -28.878 -8.395 13.674 1.00 0.00 H +ATOM 3350 HG2 GLU A 207 -30.334 -10.419 14.526 1.00 0.00 H +ATOM 3351 HG3 GLU A 207 -31.436 -9.163 15.084 1.00 0.00 H +ATOM 3352 N ASP A 208 -26.936 -7.157 16.114 1.00 0.00 N +ATOM 3353 CA ASP A 208 -25.627 -6.516 16.118 1.00 0.00 C +ATOM 3354 C ASP A 208 -24.589 -7.439 16.759 1.00 0.00 C +ATOM 3355 O ASP A 208 -23.481 -7.607 16.245 1.00 0.00 O +ATOM 3356 CB ASP A 208 -25.676 -5.177 16.857 1.00 0.00 C +ATOM 3357 CG ASP A 208 -26.188 -4.045 15.984 1.00 0.00 C +ATOM 3358 OD1 ASP A 208 -25.994 -4.105 14.750 1.00 0.00 O +ATOM 3359 OD2 ASP A 208 -26.775 -3.089 16.534 1.00 0.00 O +ATOM 3360 H ASP A 208 -27.674 -6.758 16.677 1.00 0.00 H +ATOM 3361 HA ASP A 208 -25.310 -6.353 15.089 1.00 0.00 H +ATOM 3362 HB2 ASP A 208 -26.286 -5.263 17.756 1.00 0.00 H +ATOM 3363 HB3 ASP A 208 -24.663 -4.913 17.163 1.00 0.00 H +ATOM 3364 N ILE A 209 -24.968 -8.046 17.877 1.00 0.00 N +ATOM 3365 CA ILE A 209 -24.102 -8.977 18.589 1.00 0.00 C +ATOM 3366 C ILE A 209 -23.864 -10.251 17.779 1.00 0.00 C +ATOM 3367 O ILE A 209 -22.763 -10.803 17.787 1.00 0.00 O +ATOM 3368 CB ILE A 209 -24.696 -9.317 19.970 1.00 0.00 C +ATOM 3369 CG1 ILE A 209 -24.345 -8.205 20.959 1.00 0.00 C +ATOM 3370 CG2 ILE A 209 -24.204 -10.667 20.477 1.00 0.00 C +ATOM 3371 CD1 ILE A 209 -24.551 -8.584 22.383 1.00 0.00 C +ATOM 3372 H ILE A 209 -25.884 -7.857 18.261 1.00 0.00 H +ATOM 3373 HA ILE A 209 -23.127 -8.517 18.733 1.00 0.00 H +ATOM 3374 HB ILE A 209 -25.782 -9.387 19.886 1.00 0.00 H +ATOM 3375 HG12 ILE A 209 -23.297 -7.925 20.847 1.00 0.00 H +ATOM 3376 HG13 ILE A 209 -24.954 -7.328 20.735 1.00 0.00 H +ATOM 3377 HG21 ILE A 209 -24.706 -10.937 21.405 1.00 0.00 H +ATOM 3378 HG22 ILE A 209 -24.450 -11.485 19.802 1.00 0.00 H +ATOM 3379 HG23 ILE A 209 -23.133 -10.623 20.654 1.00 0.00 H +ATOM 3380 HD11 ILE A 209 -24.417 -7.701 23.001 1.00 0.00 H +ATOM 3381 HD12 ILE A 209 -25.561 -8.968 22.530 1.00 0.00 H +ATOM 3382 HD13 ILE A 209 -23.814 -9.319 22.706 1.00 0.00 H +ATOM 3383 N LYS A 210 -24.894 -10.702 17.068 1.00 0.00 N +ATOM 3384 CA LYS A 210 -24.765 -11.822 16.137 1.00 0.00 C +ATOM 3385 C LYS A 210 -23.663 -11.560 15.110 1.00 0.00 C +ATOM 3386 O LYS A 210 -22.910 -12.467 14.760 1.00 0.00 O +ATOM 3387 CB LYS A 210 -26.104 -12.085 15.435 1.00 0.00 C +ATOM 3388 CG LYS A 210 -26.034 -12.139 13.909 1.00 0.00 C +ATOM 3389 CD LYS A 210 -27.324 -11.622 13.270 1.00 0.00 C +ATOM 3390 CE LYS A 210 -27.096 -11.164 11.832 1.00 0.00 C +ATOM 3391 NZ LYS A 210 -28.335 -10.608 11.214 1.00 0.00 N +ATOM 3392 H LYS A 210 -25.782 -10.222 17.116 1.00 0.00 H +ATOM 3393 HA LYS A 210 -24.490 -12.715 16.700 1.00 0.00 H +ATOM 3394 HB2 LYS A 210 -26.515 -13.027 15.800 1.00 0.00 H +ATOM 3395 HB3 LYS A 210 -26.797 -11.311 15.734 1.00 0.00 H +ATOM 3396 HG2 LYS A 210 -25.313 -11.496 13.418 1.00 0.00 H +ATOM 3397 HG3 LYS A 210 -25.835 -13.160 13.581 1.00 0.00 H +ATOM 3398 HD2 LYS A 210 -28.088 -12.400 13.304 1.00 0.00 H +ATOM 3399 HD3 LYS A 210 -27.686 -10.755 13.797 1.00 0.00 H +ATOM 3400 HE2 LYS A 210 -26.320 -10.398 11.824 1.00 0.00 H +ATOM 3401 HE3 LYS A 210 -26.749 -12.015 11.243 1.00 0.00 H +ATOM 3402 HZ1 LYS A 210 -28.150 -10.326 10.262 1.00 0.00 H +ATOM 3403 HZ2 LYS A 210 -29.061 -11.310 11.215 1.00 0.00 H +ATOM 3404 HZ3 LYS A 210 -28.662 -9.805 11.736 1.00 0.00 H +ATOM 3405 N VAL A 211 -23.565 -10.311 14.650 1.00 0.00 N +ATOM 3406 CA VAL A 211 -22.569 -9.906 13.657 1.00 0.00 C +ATOM 3407 C VAL A 211 -21.167 -9.853 14.261 1.00 0.00 C +ATOM 3408 O VAL A 211 -20.201 -10.319 13.655 1.00 0.00 O +ATOM 3409 CB VAL A 211 -22.911 -8.522 13.044 1.00 0.00 C +ATOM 3410 CG1 VAL A 211 -21.758 -8.001 12.197 1.00 0.00 C +ATOM 3411 CG2 VAL A 211 -24.186 -8.602 12.220 1.00 0.00 C +ATOM 3412 H VAL A 211 -24.215 -9.611 14.982 1.00 0.00 H +ATOM 3413 HA VAL A 211 -22.559 -10.644 12.853 1.00 0.00 H +ATOM 3414 HB VAL A 211 -23.080 -7.816 13.849 1.00 0.00 H +ATOM 3415 HG11 VAL A 211 -22.076 -7.120 11.639 1.00 0.00 H +ATOM 3416 HG12 VAL A 211 -20.918 -7.705 12.827 1.00 0.00 H +ATOM 3417 HG13 VAL A 211 -21.436 -8.764 11.488 1.00 0.00 H +ATOM 3418 HG21 VAL A 211 -24.988 -9.063 12.782 1.00 0.00 H +ATOM 3419 HG22 VAL A 211 -24.496 -7.601 11.917 1.00 0.00 H +ATOM 3420 HG23 VAL A 211 -24.008 -9.205 11.329 1.00 0.00 H +ATOM 3421 N MET A 212 -21.066 -9.284 15.459 1.00 0.00 N +ATOM 3422 CA MET A 212 -19.789 -9.164 16.151 1.00 0.00 C +ATOM 3423 C MET A 212 -19.216 -10.526 16.505 1.00 0.00 C +ATOM 3424 O MET A 212 -18.000 -10.728 16.461 1.00 0.00 O +ATOM 3425 CB MET A 212 -19.937 -8.316 17.418 1.00 0.00 C +ATOM 3426 CG MET A 212 -19.712 -6.827 17.194 1.00 0.00 C +ATOM 3427 SD MET A 212 -19.932 -5.819 18.673 1.00 0.00 S +ATOM 3428 CE MET A 212 -21.714 -5.736 18.773 1.00 0.00 C +ATOM 3429 H MET A 212 -21.891 -8.910 15.908 1.00 0.00 H +ATOM 3430 HA MET A 212 -19.077 -8.672 15.487 1.00 0.00 H +ATOM 3431 HB2 MET A 212 -20.919 -8.486 17.858 1.00 0.00 H +ATOM 3432 HB3 MET A 212 -19.192 -8.640 18.147 1.00 0.00 H +ATOM 3433 HG2 MET A 212 -18.701 -6.678 16.829 1.00 0.00 H +ATOM 3434 HG3 MET A 212 -20.402 -6.473 16.427 1.00 0.00 H +ATOM 3435 HE1 MET A 212 -22.010 -5.483 19.792 1.00 0.00 H +ATOM 3436 HE2 MET A 212 -22.080 -4.969 18.091 1.00 0.00 H +ATOM 3437 HE3 MET A 212 -22.149 -6.692 18.497 1.00 0.00 H +ATOM 3438 N ASN A 213 -20.095 -11.460 16.851 1.00 0.00 N +ATOM 3439 CA ASN A 213 -19.657 -12.794 17.242 1.00 0.00 C +ATOM 3440 C ASN A 213 -19.261 -13.655 16.044 1.00 0.00 C +ATOM 3441 O ASN A 213 -18.419 -14.543 16.170 1.00 0.00 O +ATOM 3442 CB ASN A 213 -20.743 -13.497 18.064 1.00 0.00 C +ATOM 3443 CG ASN A 213 -20.611 -13.228 19.558 1.00 0.00 C +ATOM 3444 ND2 ASN A 213 -21.149 -12.100 20.005 1.00 0.00 N +ATOM 3445 OD1 ASN A 213 -20.027 -14.022 20.297 1.00 0.00 O +ATOM 3446 H ASN A 213 -21.084 -11.255 16.864 1.00 0.00 H +ATOM 3447 HA ASN A 213 -18.771 -12.703 17.872 1.00 0.00 H +ATOM 3448 HB2 ASN A 213 -21.735 -13.215 17.709 1.00 0.00 H +ATOM 3449 HB3 ASN A 213 -20.654 -14.575 17.922 1.00 0.00 H +ATOM 3450 HD21 ASN A 213 -21.084 -11.871 20.985 1.00 0.00 H +ATOM 3451 HD22 ASN A 213 -21.636 -11.490 19.363 1.00 0.00 H +ATOM 3452 N ASP A 214 -19.850 -13.391 14.882 1.00 0.00 N +ATOM 3453 CA ASP A 214 -19.520 -14.179 13.699 1.00 0.00 C +ATOM 3454 C ASP A 214 -18.188 -13.709 13.110 1.00 0.00 C +ATOM 3455 O ASP A 214 -17.573 -14.404 12.296 1.00 0.00 O +ATOM 3456 CB ASP A 214 -20.658 -14.127 12.662 1.00 0.00 C +ATOM 3457 CG ASP A 214 -21.724 -15.211 12.905 1.00 0.00 C +ATOM 3458 OD1 ASP A 214 -21.356 -16.367 13.206 1.00 0.00 O +ATOM 3459 OD2 ASP A 214 -22.935 -14.921 12.812 1.00 0.00 O +ATOM 3460 H ASP A 214 -20.569 -12.684 14.814 1.00 0.00 H +ATOM 3461 HA ASP A 214 -19.385 -15.219 13.992 1.00 0.00 H +ATOM 3462 HB2 ASP A 214 -21.115 -13.136 12.658 1.00 0.00 H +ATOM 3463 HB3 ASP A 214 -20.243 -14.303 11.669 1.00 0.00 H +ATOM 3464 N LEU A 215 -17.729 -12.541 13.549 1.00 0.00 N +ATOM 3465 CA LEU A 215 -16.379 -12.095 13.222 1.00 0.00 C +ATOM 3466 C LEU A 215 -15.366 -12.770 14.144 1.00 0.00 C +ATOM 3467 O LEU A 215 -14.289 -13.182 13.708 1.00 0.00 O +ATOM 3468 CB LEU A 215 -16.250 -10.582 13.341 1.00 0.00 C +ATOM 3469 CG LEU A 215 -14.806 -10.148 13.091 1.00 0.00 C +ATOM 3470 CD1 LEU A 215 -14.654 -9.525 11.712 1.00 0.00 C +ATOM 3471 CD2 LEU A 215 -14.315 -9.227 14.184 1.00 0.00 C +ATOM 3472 H LEU A 215 -18.276 -11.998 14.202 1.00 0.00 H +ATOM 3473 HA LEU A 215 -16.146 -12.372 12.193 1.00 0.00 H +ATOM 3474 HB2 LEU A 215 -16.927 -10.101 12.633 1.00 0.00 H +ATOM 3475 HB3 LEU A 215 -16.566 -10.286 14.341 1.00 0.00 H +ATOM 3476 HG LEU A 215 -14.107 -10.969 13.074 1.00 0.00 H +ATOM 3477 HD11 LEU A 215 -13.598 -9.375 11.489 1.00 0.00 H +ATOM 3478 HD12 LEU A 215 -15.085 -10.179 10.954 1.00 0.00 H +ATOM 3479 HD13 LEU A 215 -15.167 -8.568 11.726 1.00 0.00 H +ATOM 3480 HD21 LEU A 215 -13.230 -9.158 14.134 1.00 0.00 H +ATOM 3481 HD22 LEU A 215 -14.741 -8.237 14.061 1.00 0.00 H +ATOM 3482 HD23 LEU A 215 -14.572 -9.626 15.166 1.00 0.00 H +ATOM 3483 N VAL A 216 -15.719 -12.870 15.423 1.00 0.00 N +ATOM 3484 CA VAL A 216 -14.902 -13.599 16.384 1.00 0.00 C +ATOM 3485 C VAL A 216 -14.749 -15.048 15.923 1.00 0.00 C +ATOM 3486 O VAL A 216 -13.673 -15.633 16.049 1.00 0.00 O +ATOM 3487 CB VAL A 216 -15.510 -13.553 17.802 1.00 0.00 C +ATOM 3488 CG1 VAL A 216 -14.695 -14.395 18.760 1.00 0.00 C +ATOM 3489 CG2 VAL A 216 -15.595 -12.120 18.298 1.00 0.00 C +ATOM 3490 H VAL A 216 -16.610 -12.505 15.730 1.00 0.00 H +ATOM 3491 HA VAL A 216 -13.912 -13.142 16.414 1.00 0.00 H +ATOM 3492 HB VAL A 216 -16.520 -13.954 17.770 1.00 0.00 H +ATOM 3493 HG11 VAL A 216 -15.040 -14.233 19.782 1.00 0.00 H +ATOM 3494 HG12 VAL A 216 -14.814 -15.454 18.535 1.00 0.00 H +ATOM 3495 HG13 VAL A 216 -13.644 -14.123 18.684 1.00 0.00 H +ATOM 3496 HG21 VAL A 216 -16.265 -12.080 19.157 1.00 0.00 H +ATOM 3497 HG22 VAL A 216 -14.615 -11.761 18.600 1.00 0.00 H +ATOM 3498 HG23 VAL A 216 -15.969 -11.445 17.538 1.00 0.00 H +ATOM 3499 N ASP A 217 -15.822 -15.613 15.370 1.00 0.00 N +ATOM 3500 CA ASP A 217 -15.779 -16.966 14.816 1.00 0.00 C +ATOM 3501 C ASP A 217 -14.715 -17.064 13.720 1.00 0.00 C +ATOM 3502 O ASP A 217 -13.978 -18.044 13.657 1.00 0.00 O +ATOM 3503 CB ASP A 217 -17.152 -17.384 14.268 1.00 0.00 C +ATOM 3504 CG ASP A 217 -18.154 -17.731 15.371 1.00 0.00 C +ATOM 3505 OD1 ASP A 217 -17.722 -17.955 16.522 1.00 0.00 O +ATOM 3506 OD2 ASP A 217 -19.373 -17.791 15.084 1.00 0.00 O +ATOM 3507 H ASP A 217 -16.690 -15.098 15.306 1.00 0.00 H +ATOM 3508 HA ASP A 217 -15.488 -17.660 15.605 1.00 0.00 H +ATOM 3509 HB2 ASP A 217 -17.555 -16.597 13.636 1.00 0.00 H +ATOM 3510 HB3 ASP A 217 -17.023 -18.275 13.652 1.00 0.00 H +ATOM 3511 N LYS A 218 -14.626 -16.040 12.874 1.00 0.00 N +ATOM 3512 CA LYS A 218 -13.604 -15.992 11.824 1.00 0.00 C +ATOM 3513 C LYS A 218 -12.185 -15.963 12.396 1.00 0.00 C +ATOM 3514 O LYS A 218 -11.305 -16.683 11.925 1.00 0.00 O +ATOM 3515 CB LYS A 218 -13.810 -14.771 10.920 1.00 0.00 C +ATOM 3516 CG LYS A 218 -14.920 -14.914 9.890 1.00 0.00 C +ATOM 3517 CD LYS A 218 -15.053 -13.651 9.053 1.00 0.00 C +ATOM 3518 CE LYS A 218 -16.166 -13.769 8.028 1.00 0.00 C +ATOM 3519 NZ LYS A 218 -16.358 -12.498 7.277 1.00 0.00 N +ATOM 3520 H LYS A 218 -15.265 -15.262 12.963 1.00 0.00 H +ATOM 3521 HA LYS A 218 -13.688 -16.891 11.212 1.00 0.00 H +ATOM 3522 HB2 LYS A 218 -13.979 -13.873 11.500 1.00 0.00 H +ATOM 3523 HB3 LYS A 218 -12.884 -14.613 10.364 1.00 0.00 H +ATOM 3524 HG2 LYS A 218 -14.695 -15.758 9.236 1.00 0.00 H +ATOM 3525 HG3 LYS A 218 -15.863 -15.108 10.399 1.00 0.00 H +ATOM 3526 HD2 LYS A 218 -15.268 -12.810 9.715 1.00 0.00 H +ATOM 3527 HD3 LYS A 218 -14.111 -13.461 8.537 1.00 0.00 H +ATOM 3528 HE2 LYS A 218 -15.929 -14.577 7.333 1.00 0.00 H +ATOM 3529 HE3 LYS A 218 -17.092 -14.020 8.549 1.00 0.00 H +ATOM 3530 HZ1 LYS A 218 -15.527 -12.293 6.741 1.00 0.00 H +ATOM 3531 HZ2 LYS A 218 -17.150 -12.592 6.656 1.00 0.00 H +ATOM 3532 HZ3 LYS A 218 -16.532 -11.746 7.929 1.00 0.00 H +ATOM 3533 N ILE A 219 -11.969 -15.125 13.406 1.00 0.00 N +ATOM 3534 CA ILE A 219 -10.645 -14.963 13.998 1.00 0.00 C +ATOM 3535 C ILE A 219 -10.122 -16.271 14.595 1.00 0.00 C +ATOM 3536 O ILE A 219 -8.960 -16.628 14.398 1.00 0.00 O +ATOM 3537 CB ILE A 219 -10.652 -13.863 15.085 1.00 0.00 C +ATOM 3538 CG1 ILE A 219 -10.943 -12.500 14.452 1.00 0.00 C +ATOM 3539 CG2 ILE A 219 -9.326 -13.824 15.826 1.00 0.00 C +ATOM 3540 CD1 ILE A 219 -10.852 -11.344 15.417 1.00 0.00 C +ATOM 3541 H ILE A 219 -12.729 -14.557 13.754 1.00 0.00 H +ATOM 3542 HA ILE A 219 -9.953 -14.661 13.209 1.00 0.00 H +ATOM 3543 HB ILE A 219 -11.435 -14.084 15.812 1.00 0.00 H +ATOM 3544 HG12 ILE A 219 -10.238 -12.321 13.639 1.00 0.00 H +ATOM 3545 HG13 ILE A 219 -11.941 -12.503 14.027 1.00 0.00 H +ATOM 3546 HG21 ILE A 219 -9.334 -13.069 16.610 1.00 0.00 H +ATOM 3547 HG22 ILE A 219 -9.134 -14.765 16.338 1.00 0.00 H +ATOM 3548 HG23 ILE A 219 -8.514 -13.623 15.126 1.00 0.00 H +ATOM 3549 HD11 ILE A 219 -11.267 -10.457 14.939 1.00 0.00 H +ATOM 3550 HD12 ILE A 219 -11.425 -11.566 16.318 1.00 0.00 H +ATOM 3551 HD13 ILE A 219 -9.815 -11.127 15.673 1.00 0.00 H +ATOM 3552 N ILE A 220 -10.986 -16.991 15.307 1.00 0.00 N +ATOM 3553 CA ILE A 220 -10.591 -18.244 15.943 1.00 0.00 C +ATOM 3554 C ILE A 220 -10.446 -19.361 14.915 1.00 0.00 C +ATOM 3555 O ILE A 220 -9.560 -20.208 15.024 1.00 0.00 O +ATOM 3556 CB ILE A 220 -11.604 -18.675 17.023 1.00 0.00 C +ATOM 3557 CG1 ILE A 220 -11.884 -17.518 17.980 1.00 0.00 C +ATOM 3558 CG2 ILE A 220 -11.090 -19.883 17.798 1.00 0.00 C +ATOM 3559 CD1 ILE A 220 -12.837 -17.876 19.099 1.00 0.00 C +ATOM 3560 H ILE A 220 -11.936 -16.665 15.424 1.00 0.00 H +ATOM 3561 HA ILE A 220 -9.624 -18.094 16.425 1.00 0.00 H +ATOM 3562 HB ILE A 220 -12.542 -18.948 16.534 1.00 0.00 H +ATOM 3563 HG12 ILE A 220 -10.941 -17.212 18.437 1.00 0.00 H +ATOM 3564 HG13 ILE A 220 -12.262 -16.652 17.476 1.00 0.00 H +ATOM 3565 HG21 ILE A 220 -10.177 -19.625 18.336 1.00 0.00 H +ATOM 3566 HG22 ILE A 220 -11.840 -20.241 18.503 1.00 0.00 H +ATOM 3567 HG23 ILE A 220 -10.886 -20.716 17.128 1.00 0.00 H +ATOM 3568 HD11 ILE A 220 -13.137 -16.967 19.619 1.00 0.00 H +ATOM 3569 HD12 ILE A 220 -13.729 -18.353 18.693 1.00 0.00 H +ATOM 3570 HD13 ILE A 220 -12.358 -18.533 19.825 1.00 0.00 H +ATOM 3571 N ALA A 221 -11.322 -19.360 13.918 1.00 0.00 N +ATOM 3572 CA ALA A 221 -11.271 -20.364 12.863 1.00 0.00 C +ATOM 3573 C ALA A 221 -9.952 -20.287 12.103 1.00 0.00 C +ATOM 3574 O ALA A 221 -9.221 -21.275 12.012 1.00 0.00 O +ATOM 3575 CB ALA A 221 -12.442 -20.193 11.912 1.00 0.00 C +ATOM 3576 H ALA A 221 -12.034 -18.644 13.867 1.00 0.00 H +ATOM 3577 HA ALA A 221 -11.347 -21.352 13.318 1.00 0.00 H +ATOM 3578 HB1 ALA A 221 -12.368 -20.926 11.108 1.00 0.00 H +ATOM 3579 HB2 ALA A 221 -13.378 -20.356 12.446 1.00 0.00 H +ATOM 3580 HB3 ALA A 221 -12.445 -19.192 11.480 1.00 0.00 H +ATOM 3581 N ASP A 222 -9.652 -19.103 11.572 1.00 0.00 N +ATOM 3582 CA ASP A 222 -8.413 -18.858 10.835 1.00 0.00 C +ATOM 3583 C ASP A 222 -7.184 -19.222 11.657 1.00 0.00 C +ATOM 3584 O ASP A 222 -6.144 -19.590 11.110 1.00 0.00 O +ATOM 3585 CB ASP A 222 -8.328 -17.391 10.409 1.00 0.00 C +ATOM 3586 CG ASP A 222 -9.370 -17.022 9.368 1.00 0.00 C +ATOM 3587 OD1 ASP A 222 -10.083 -17.927 8.881 1.00 0.00 O +ATOM 3588 OD2 ASP A 222 -9.482 -15.821 9.044 1.00 0.00 O +ATOM 3589 H ASP A 222 -10.308 -18.338 11.655 1.00 0.00 H +ATOM 3590 HA ASP A 222 -8.408 -19.482 9.940 1.00 0.00 H +ATOM 3591 HB2 ASP A 222 -8.446 -16.749 11.284 1.00 0.00 H +ATOM 3592 HB3 ASP A 222 -7.343 -17.204 9.979 1.00 0.00 H +ATOM 3593 N ARG A 223 -7.316 -19.118 12.974 1.00 0.00 N +ATOM 3594 CA ARG A 223 -6.225 -19.413 13.886 1.00 0.00 C +ATOM 3595 C ARG A 223 -5.929 -20.907 13.980 1.00 0.00 C +ATOM 3596 O ARG A 223 -4.769 -21.314 14.011 1.00 0.00 O +ATOM 3597 CB ARG A 223 -6.543 -18.860 15.271 1.00 0.00 C +ATOM 3598 CG ARG A 223 -5.340 -18.784 16.169 1.00 0.00 C +ATOM 3599 CD ARG A 223 -4.189 -18.142 15.427 1.00 0.00 C +ATOM 3600 NE ARG A 223 -3.197 -17.613 16.347 1.00 0.00 N +ATOM 3601 CZ ARG A 223 -2.895 -16.326 16.438 1.00 0.00 C +ATOM 3602 NH1 ARG A 223 -3.508 -15.447 15.659 1.00 0.00 N +ATOM 3603 NH2 ARG A 223 -1.982 -15.919 17.304 1.00 0.00 N +ATOM 3604 H ARG A 223 -8.193 -18.792 13.358 1.00 0.00 H +ATOM 3605 HA ARG A 223 -5.353 -18.926 13.454 1.00 0.00 H +ATOM 3606 HB2 ARG A 223 -6.920 -17.846 15.161 1.00 0.00 H +ATOM 3607 HB3 ARG A 223 -7.307 -19.459 15.763 1.00 0.00 H +ATOM 3608 HG2 ARG A 223 -5.595 -18.204 17.054 1.00 0.00 H +ATOM 3609 HG3 ARG A 223 -5.047 -19.785 16.489 1.00 0.00 H +ATOM 3610 HD2 ARG A 223 -3.697 -18.896 14.810 1.00 0.00 H +ATOM 3611 HD3 ARG A 223 -4.577 -17.372 14.762 1.00 0.00 H +ATOM 3612 HE ARG A 223 -2.699 -18.268 16.930 1.00 0.00 H +ATOM 3613 HH11 ARG A 223 -3.275 -14.467 15.733 1.00 0.00 H +ATOM 3614 HH12 ARG A 223 -4.214 -15.742 15.003 1.00 0.00 H +ATOM 3615 HH21 ARG A 223 -1.544 -16.564 17.943 1.00 0.00 H +ATOM 3616 HH22 ARG A 223 -1.755 -14.936 17.364 1.00 0.00 H +ATOM 3617 N LYS A 224 -6.979 -21.722 14.026 1.00 0.00 N +ATOM 3618 CA LYS A 224 -6.818 -23.172 14.103 1.00 0.00 C +ATOM 3619 C LYS A 224 -6.572 -23.777 12.721 1.00 0.00 C +ATOM 3620 O LYS A 224 -6.516 -24.996 12.562 1.00 0.00 O +ATOM 3621 CB LYS A 224 -8.042 -23.810 14.766 1.00 0.00 C +ATOM 3622 CG LYS A 224 -8.192 -23.421 16.232 1.00 0.00 C +ATOM 3623 CD LYS A 224 -9.441 -24.006 16.877 1.00 0.00 C +ATOM 3624 CE LYS A 224 -9.523 -23.604 18.348 1.00 0.00 C +ATOM 3625 NZ LYS A 224 -10.751 -24.114 19.012 1.00 0.00 N +ATOM 3626 H LYS A 224 -7.915 -21.343 13.972 1.00 0.00 H +ATOM 3627 HA LYS A 224 -5.945 -23.404 14.715 1.00 0.00 H +ATOM 3628 HB2 LYS A 224 -8.938 -23.513 14.218 1.00 0.00 H +ATOM 3629 HB3 LYS A 224 -7.954 -24.896 14.714 1.00 0.00 H +ATOM 3630 HG2 LYS A 224 -7.314 -23.769 16.778 1.00 0.00 H +ATOM 3631 HG3 LYS A 224 -8.239 -22.335 16.318 1.00 0.00 H +ATOM 3632 HD2 LYS A 224 -10.322 -23.634 16.352 1.00 0.00 H +ATOM 3633 HD3 LYS A 224 -9.413 -25.094 16.801 1.00 0.00 H +ATOM 3634 HE2 LYS A 224 -8.648 -23.999 18.866 1.00 0.00 H +ATOM 3635 HE3 LYS A 224 -9.504 -22.515 18.419 1.00 0.00 H +ATOM 3636 HZ1 LYS A 224 -11.568 -23.681 18.603 1.00 0.00 H +ATOM 3637 HZ2 LYS A 224 -10.814 -25.116 18.896 1.00 0.00 H +ATOM 3638 HZ3 LYS A 224 -10.724 -23.901 20.001 1.00 0.00 H +ATOM 3639 N ALA A 225 -6.430 -22.909 11.724 1.00 0.00 N +ATOM 3640 CA ALA A 225 -5.950 -23.311 10.408 1.00 0.00 C +ATOM 3641 C ALA A 225 -4.438 -23.135 10.376 1.00 0.00 C +ATOM 3642 O ALA A 225 -3.797 -23.314 9.340 1.00 0.00 O +ATOM 3643 CB ALA A 225 -6.616 -22.493 9.309 1.00 0.00 C +ATOM 3644 H ALA A 225 -6.543 -21.920 11.897 1.00 0.00 H +ATOM 3645 HA ALA A 225 -6.180 -24.362 10.233 1.00 0.00 H +ATOM 3646 HB1 ALA A 225 -6.325 -22.883 8.333 1.00 0.00 H +ATOM 3647 HB2 ALA A 225 -7.700 -22.559 9.405 1.00 0.00 H +ATOM 3648 HB3 ALA A 225 -6.313 -21.449 9.373 1.00 0.00 H +ATOM 3649 N SER A 226 -3.896 -22.755 11.531 1.00 0.00 N +ATOM 3650 CA SER A 226 -2.462 -22.615 11.764 1.00 0.00 C +ATOM 3651 C SER A 226 -1.816 -21.473 10.980 1.00 0.00 C +ATOM 3652 O SER A 226 -2.373 -20.950 10.014 1.00 0.00 O +ATOM 3653 CB SER A 226 -1.739 -23.930 11.450 1.00 0.00 C +ATOM 3654 OG SER A 226 -0.358 -23.835 11.744 1.00 0.00 O +ATOM 3655 H SER A 226 -4.499 -22.569 12.317 1.00 0.00 H +ATOM 3656 HA SER A 226 -2.327 -22.410 12.826 1.00 0.00 H +ATOM 3657 HB2 SER A 226 -2.175 -24.731 12.047 1.00 0.00 H +ATOM 3658 HB3 SER A 226 -1.836 -24.184 10.396 1.00 0.00 H +ATOM 3659 HG SER A 226 0.046 -24.690 11.579 1.00 0.00 H +ATOM 3660 N GLY A 227 -0.631 -21.092 11.444 1.00 0.00 N +ATOM 3661 CA GLY A 227 0.219 -20.103 10.806 1.00 0.00 C +ATOM 3662 C GLY A 227 1.541 -20.222 11.536 1.00 0.00 C +ATOM 3663 O GLY A 227 2.005 -19.271 12.170 1.00 0.00 O +ATOM 3664 H GLY A 227 -0.252 -21.574 12.247 1.00 0.00 H +ATOM 3665 HA2 GLY A 227 0.348 -20.337 9.749 1.00 0.00 H +ATOM 3666 HA3 GLY A 227 -0.199 -19.104 10.932 1.00 0.00 H +ATOM 3667 N GLU A 228 2.146 -21.406 11.412 1.00 0.00 N +ATOM 3668 CA GLU A 228 3.166 -21.921 12.339 1.00 0.00 C +ATOM 3669 C GLU A 228 2.855 -21.497 13.775 1.00 0.00 C +ATOM 3670 O GLU A 228 1.707 -21.587 14.223 1.00 0.00 O +ATOM 3671 CB GLU A 228 4.592 -21.495 11.931 1.00 0.00 C +ATOM 3672 CG GLU A 228 4.743 -20.206 11.132 1.00 0.00 C +ATOM 3673 CD GLU A 228 6.094 -20.096 10.448 1.00 0.00 C +ATOM 3674 OE1 GLU A 228 6.131 -20.143 9.199 1.00 0.00 O +ATOM 3675 OE2 GLU A 228 7.114 -19.969 11.158 1.00 0.00 O +ATOM 3676 H GLU A 228 1.720 -22.085 10.799 1.00 0.00 H +ATOM 3677 HA GLU A 228 3.130 -23.010 12.319 1.00 0.00 H +ATOM 3678 HB2 GLU A 228 5.350 -21.567 12.709 1.00 0.00 H +ATOM 3679 HB3 GLU A 228 4.903 -22.267 11.226 1.00 0.00 H +ATOM 3680 HG2 GLU A 228 3.989 -20.142 10.349 1.00 0.00 H +ATOM 3681 HG3 GLU A 228 4.618 -19.356 11.804 1.00 0.00 H +ATOM 3682 N GLN A 229 3.870 -21.051 14.502 1.00 0.00 N +ATOM 3683 CA GLN A 229 3.649 -20.616 15.870 1.00 0.00 C +ATOM 3684 C GLN A 229 3.395 -19.116 15.910 1.00 0.00 C +ATOM 3685 O GLN A 229 3.738 -18.391 14.974 1.00 0.00 O +ATOM 3686 CB GLN A 229 4.838 -20.970 16.764 1.00 0.00 C +ATOM 3687 CG GLN A 229 6.056 -20.083 16.565 1.00 0.00 C +ATOM 3688 CD GLN A 229 7.039 -20.191 17.716 1.00 0.00 C +ATOM 3689 NE2 GLN A 229 7.394 -21.419 18.079 1.00 0.00 N +ATOM 3690 OE1 GLN A 229 7.470 -19.183 18.274 1.00 0.00 O +ATOM 3691 H GLN A 229 4.788 -20.937 14.099 1.00 0.00 H +ATOM 3692 HA GLN A 229 2.780 -21.128 16.286 1.00 0.00 H +ATOM 3693 HB2 GLN A 229 4.509 -20.864 17.799 1.00 0.00 H +ATOM 3694 HB3 GLN A 229 5.110 -22.015 16.608 1.00 0.00 H +ATOM 3695 HG2 GLN A 229 6.555 -20.371 15.639 1.00 0.00 H +ATOM 3696 HG3 GLN A 229 5.788 -19.031 16.492 1.00 0.00 H +ATOM 3697 HE21 GLN A 229 8.046 -21.534 18.840 1.00 0.00 H +ATOM 3698 HE22 GLN A 229 7.021 -22.219 17.592 1.00 0.00 H +ATOM 3699 N SER A 230 2.779 -18.667 16.999 1.00 0.00 N +ATOM 3700 CA SER A 230 2.587 -17.247 17.263 1.00 0.00 C +ATOM 3701 C SER A 230 2.635 -17.032 18.770 1.00 0.00 C +ATOM 3702 O SER A 230 2.368 -17.958 19.532 1.00 0.00 O +ATOM 3703 CB SER A 230 1.255 -16.746 16.691 1.00 0.00 C +ATOM 3704 OG SER A 230 1.067 -17.161 15.346 1.00 0.00 O +ATOM 3705 H SER A 230 2.514 -19.318 17.724 1.00 0.00 H +ATOM 3706 HA SER A 230 3.399 -16.678 16.807 1.00 0.00 H +ATOM 3707 HB2 SER A 230 0.439 -17.155 17.284 1.00 0.00 H +ATOM 3708 HB3 SER A 230 1.222 -15.657 16.746 1.00 0.00 H +ATOM 3709 HG SER A 230 1.873 -16.992 14.851 1.00 0.00 H +ATOM 3710 N ASP A 231 2.998 -15.828 19.203 1.00 0.00 N +ATOM 3711 CA ASP A 231 2.877 -15.465 20.614 1.00 0.00 C +ATOM 3712 C ASP A 231 2.300 -14.058 20.716 1.00 0.00 C +ATOM 3713 O ASP A 231 2.926 -13.154 21.270 1.00 0.00 O +ATOM 3714 CB ASP A 231 4.228 -15.557 21.348 1.00 0.00 C +ATOM 3715 CG ASP A 231 4.076 -15.558 22.880 1.00 0.00 C +ATOM 3716 OD1 ASP A 231 3.677 -16.591 23.459 1.00 0.00 O +ATOM 3717 OD2 ASP A 231 4.346 -14.526 23.531 1.00 0.00 O +ATOM 3718 H ASP A 231 3.256 -15.108 18.544 1.00 0.00 H +ATOM 3719 HA ASP A 231 2.181 -16.139 21.113 1.00 0.00 H +ATOM 3720 HB2 ASP A 231 4.706 -16.497 21.069 1.00 0.00 H +ATOM 3721 HB3 ASP A 231 4.896 -14.754 21.031 1.00 0.00 H +ATOM 3722 N ASP A 232 1.107 -13.873 20.159 1.00 0.00 N +ATOM 3723 CA ASP A 232 0.387 -12.616 20.322 1.00 0.00 C +ATOM 3724 C ASP A 232 -0.675 -12.754 21.406 1.00 0.00 C +ATOM 3725 O ASP A 232 -0.687 -13.730 22.156 1.00 0.00 O +ATOM 3726 CB ASP A 232 -0.248 -12.164 19.002 1.00 0.00 C +ATOM 3727 CG ASP A 232 -1.058 -13.258 18.334 1.00 0.00 C +ATOM 3728 OD1 ASP A 232 -1.442 -14.225 19.022 1.00 0.00 O +ATOM 3729 OD2 ASP A 232 -1.313 -13.154 17.114 1.00 0.00 O +ATOM 3730 H ASP A 232 0.625 -14.641 19.715 1.00 0.00 H +ATOM 3731 HA ASP A 232 1.064 -11.819 20.630 1.00 0.00 H +ATOM 3732 HB2 ASP A 232 -0.875 -11.288 19.138 1.00 0.00 H +ATOM 3733 HB3 ASP A 232 0.558 -11.878 18.324 1.00 0.00 H +ATOM 3734 N LEU A 233 -1.566 -11.774 21.471 1.00 0.00 N +ATOM 3735 CA LEU A 233 -2.606 -11.732 22.491 1.00 0.00 C +ATOM 3736 C LEU A 233 -3.541 -12.947 22.432 1.00 0.00 C +ATOM 3737 O LEU A 233 -3.976 -13.448 23.464 1.00 0.00 O +ATOM 3738 CB LEU A 233 -3.405 -10.436 22.349 1.00 0.00 C +ATOM 3739 CG LEU A 233 -4.401 -10.069 23.444 1.00 0.00 C +ATOM 3740 CD1 LEU A 233 -3.732 -10.115 24.803 1.00 0.00 C +ATOM 3741 CD2 LEU A 233 -4.974 -8.687 23.183 1.00 0.00 C +ATOM 3742 H LEU A 233 -1.512 -11.006 20.817 1.00 0.00 H +ATOM 3743 HA LEU A 233 -2.102 -11.739 23.454 1.00 0.00 H +ATOM 3744 HB2 LEU A 233 -2.684 -9.619 22.270 1.00 0.00 H +ATOM 3745 HB3 LEU A 233 -3.962 -10.463 21.420 1.00 0.00 H +ATOM 3746 HG LEU A 233 -5.214 -10.793 23.435 1.00 0.00 H +ATOM 3747 HD11 LEU A 233 -4.444 -9.808 25.570 1.00 0.00 H +ATOM 3748 HD12 LEU A 233 -3.404 -11.125 25.045 1.00 0.00 H +ATOM 3749 HD13 LEU A 233 -2.885 -9.431 24.821 1.00 0.00 H +ATOM 3750 HD21 LEU A 233 -4.184 -7.935 23.177 1.00 0.00 H +ATOM 3751 HD22 LEU A 233 -5.498 -8.674 22.226 1.00 0.00 H +ATOM 3752 HD23 LEU A 233 -5.678 -8.459 23.974 1.00 0.00 H +ATOM 3753 N LEU A 234 -3.829 -13.424 21.224 1.00 0.00 N +ATOM 3754 CA LEU A 234 -4.736 -14.555 21.025 1.00 0.00 C +ATOM 3755 C LEU A 234 -4.108 -15.893 21.412 1.00 0.00 C +ATOM 3756 O LEU A 234 -4.797 -16.793 21.889 1.00 0.00 O +ATOM 3757 CB LEU A 234 -5.203 -14.607 19.567 1.00 0.00 C +ATOM 3758 CG LEU A 234 -6.116 -15.759 19.133 1.00 0.00 C +ATOM 3759 CD1 LEU A 234 -7.392 -15.808 19.962 1.00 0.00 C +ATOM 3760 CD2 LEU A 234 -6.446 -15.640 17.656 1.00 0.00 C +ATOM 3761 H LEU A 234 -3.441 -12.974 20.405 1.00 0.00 H +ATOM 3762 HA LEU A 234 -5.614 -14.391 21.648 1.00 0.00 H +ATOM 3763 HB2 LEU A 234 -5.660 -13.654 19.344 1.00 0.00 H +ATOM 3764 HB3 LEU A 234 -4.308 -14.659 18.944 1.00 0.00 H +ATOM 3765 HG LEU A 234 -5.586 -16.701 19.270 1.00 0.00 H +ATOM 3766 HD11 LEU A 234 -8.029 -16.620 19.612 1.00 0.00 H +ATOM 3767 HD12 LEU A 234 -7.162 -15.988 21.011 1.00 0.00 H +ATOM 3768 HD13 LEU A 234 -7.937 -14.868 19.876 1.00 0.00 H +ATOM 3769 HD21 LEU A 234 -7.141 -16.427 17.363 1.00 0.00 H +ATOM 3770 HD22 LEU A 234 -6.899 -14.674 17.441 1.00 0.00 H +ATOM 3771 HD23 LEU A 234 -5.544 -15.739 17.070 1.00 0.00 H +ATOM 3772 N THR A 235 -2.804 -16.028 21.200 1.00 0.00 N +ATOM 3773 CA THR A 235 -2.108 -17.257 21.569 1.00 0.00 C +ATOM 3774 C THR A 235 -2.134 -17.465 23.071 1.00 0.00 C +ATOM 3775 O THR A 235 -2.526 -18.526 23.554 1.00 0.00 O +ATOM 3776 CB THR A 235 -0.648 -17.257 21.119 1.00 0.00 C +ATOM 3777 CG2 THR A 235 0.037 -18.523 21.608 1.00 0.00 C +ATOM 3778 OG1 THR A 235 -0.584 -17.197 19.689 1.00 0.00 O +ATOM 3779 H THR A 235 -2.275 -15.276 20.776 1.00 0.00 H +ATOM 3780 HA THR A 235 -2.613 -18.100 21.094 1.00 0.00 H +ATOM 3781 HB THR A 235 -0.135 -16.389 21.536 1.00 0.00 H +ATOM 3782 HG1 THR A 235 0.345 -17.248 19.446 1.00 0.00 H +ATOM 3783 HG21 THR A 235 -0.022 -18.648 22.687 1.00 0.00 H +ATOM 3784 HG22 THR A 235 -0.387 -19.397 21.114 1.00 0.00 H +ATOM 3785 HG23 THR A 235 1.098 -18.478 21.408 1.00 0.00 H +ATOM 3786 N HIP A 236 -1.703 -16.442 23.802 1.00 0.00 N +ATOM 3787 CA HIP A 236 -1.733 -16.475 25.256 1.00 0.00 C +ATOM 3788 C HIP A 236 -3.169 -16.711 25.750 1.00 0.00 C +ATOM 3789 O HIP A 236 -3.368 -17.320 26.800 1.00 0.00 O +ATOM 3790 CB HIP A 236 -1.143 -15.178 25.841 1.00 0.00 C +ATOM 3791 CG HIP A 236 0.348 -15.205 26.023 1.00 0.00 C +ATOM 3792 CD2 HIP A 236 1.244 -15.002 24.991 1.00 0.00 C +ATOM 3793 ND1 HIP A 236 1.105 -15.402 27.132 1.00 0.00 N +ATOM 3794 CE1 HIP A 236 2.422 -15.322 26.749 1.00 0.00 C +ATOM 3795 NE2 HIP A 236 2.476 -15.074 25.455 1.00 0.00 N +ATOM 3796 H HIP A 236 -1.388 -15.597 23.344 1.00 0.00 H +ATOM 3797 HA HIP A 236 -1.128 -17.315 25.601 1.00 0.00 H +ATOM 3798 HB2 HIP A 236 -1.422 -14.326 25.218 1.00 0.00 H +ATOM 3799 HB3 HIP A 236 -1.582 -15.011 26.826 1.00 0.00 H +ATOM 3800 HD1 HIP A 236 0.758 -15.573 28.066 1.00 0.00 H +ATOM 3801 HD2 HIP A 236 0.982 -14.821 23.956 1.00 0.00 H +ATOM 3802 HE1 HIP A 236 3.279 -15.458 27.391 1.00 0.00 H +ATOM 3803 HE2 HIP A 236 3.319 -15.014 24.895 1.00 0.00 H +ATOM 3804 N MET A 237 -4.160 -16.257 24.977 1.00 0.00 N +ATOM 3805 CA MET A 237 -5.578 -16.479 25.302 1.00 0.00 C +ATOM 3806 C MET A 237 -5.989 -17.945 25.219 1.00 0.00 C +ATOM 3807 O MET A 237 -6.811 -18.413 26.003 1.00 0.00 O +ATOM 3808 CB MET A 237 -6.495 -15.678 24.369 1.00 0.00 C +ATOM 3809 CG MET A 237 -6.727 -14.224 24.744 1.00 0.00 C +ATOM 3810 SD MET A 237 -7.943 -13.430 23.666 1.00 0.00 S +ATOM 3811 CE MET A 237 -7.790 -11.726 24.184 1.00 0.00 C +ATOM 3812 H MET A 237 -3.943 -15.747 24.132 1.00 0.00 H +ATOM 3813 HA MET A 237 -5.757 -16.146 26.326 1.00 0.00 H +ATOM 3814 HB2 MET A 237 -6.152 -15.701 23.353 1.00 0.00 H +ATOM 3815 HB3 MET A 237 -7.479 -16.151 24.377 1.00 0.00 H +ATOM 3816 HG2 MET A 237 -7.129 -14.198 25.756 1.00 0.00 H +ATOM 3817 HG3 MET A 237 -5.805 -13.663 24.755 1.00 0.00 H +ATOM 3818 HE1 MET A 237 -8.763 -11.383 24.520 1.00 0.00 H +ATOM 3819 HE2 MET A 237 -7.063 -11.633 24.991 1.00 0.00 H +ATOM 3820 HE3 MET A 237 -7.478 -11.118 23.335 1.00 0.00 H +ATOM 3821 N LEU A 238 -5.431 -18.657 24.247 1.00 0.00 N +ATOM 3822 CA LEU A 238 -5.842 -20.028 23.966 1.00 0.00 C +ATOM 3823 C LEU A 238 -5.044 -21.072 24.748 1.00 0.00 C +ATOM 3824 O LEU A 238 -5.560 -22.149 25.056 1.00 0.00 O +ATOM 3825 CB LEU A 238 -5.714 -20.314 22.466 1.00 0.00 C +ATOM 3826 CG LEU A 238 -6.653 -19.569 21.515 1.00 0.00 C +ATOM 3827 CD1 LEU A 238 -6.115 -19.600 20.094 1.00 0.00 C +ATOM 3828 CD2 LEU A 238 -8.045 -20.173 21.568 1.00 0.00 C +ATOM 3829 H LEU A 238 -4.774 -18.216 23.619 1.00 0.00 H +ATOM 3830 HA LEU A 238 -6.890 -20.152 24.241 1.00 0.00 H +ATOM 3831 HB2 LEU A 238 -4.690 -20.070 22.184 1.00 0.00 H +ATOM 3832 HB3 LEU A 238 -5.838 -21.386 22.300 1.00 0.00 H +ATOM 3833 HG LEU A 238 -6.727 -18.527 21.822 1.00 0.00 H +ATOM 3834 HD11 LEU A 238 -6.795 -19.063 19.431 1.00 0.00 H +ATOM 3835 HD12 LEU A 238 -5.140 -19.112 20.054 1.00 0.00 H +ATOM 3836 HD13 LEU A 238 -6.017 -20.630 19.749 1.00 0.00 H +ATOM 3837 HD21 LEU A 238 -8.709 -19.624 20.901 1.00 0.00 H +ATOM 3838 HD22 LEU A 238 -8.016 -21.220 21.265 1.00 0.00 H +ATOM 3839 HD23 LEU A 238 -8.447 -20.104 22.579 1.00 0.00 H +ATOM 3840 N ASN A 239 -3.791 -20.753 25.068 1.00 0.00 N +ATOM 3841 CA ASN A 239 -2.871 -21.740 25.628 1.00 0.00 C +ATOM 3842 C ASN A 239 -2.342 -21.398 27.017 1.00 0.00 C +ATOM 3843 O ASN A 239 -1.794 -22.258 27.706 1.00 0.00 O +ATOM 3844 CB ASN A 239 -1.688 -21.940 24.682 1.00 0.00 C +ATOM 3845 CG ASN A 239 -2.122 -22.219 23.259 1.00 0.00 C +ATOM 3846 ND2 ASN A 239 -2.210 -21.168 22.453 1.00 0.00 N +ATOM 3847 OD1 ASN A 239 -2.374 -23.365 22.886 1.00 0.00 O +ATOM 3848 H ASN A 239 -3.426 -19.852 24.794 1.00 0.00 H +ATOM 3849 HA ASN A 239 -3.374 -22.703 25.713 1.00 0.00 H +ATOM 3850 HB2 ASN A 239 -1.061 -21.047 24.697 1.00 0.00 H +ATOM 3851 HB3 ASN A 239 -1.084 -22.777 25.033 1.00 0.00 H +ATOM 3852 HD21 ASN A 239 -2.492 -21.304 21.494 1.00 0.00 H +ATOM 3853 HD22 ASN A 239 -2.010 -20.244 22.807 1.00 0.00 H +ATOM 3854 N GLY A 240 -2.491 -20.143 27.424 1.00 0.00 N +ATOM 3855 CA GLY A 240 -2.018 -19.718 28.729 1.00 0.00 C +ATOM 3856 C GLY A 240 -2.869 -20.240 29.873 1.00 0.00 C +ATOM 3857 O GLY A 240 -4.073 -20.451 29.719 1.00 0.00 O +ATOM 3858 H GLY A 240 -2.967 -19.471 26.839 1.00 0.00 H +ATOM 3859 HA2 GLY A 240 -0.988 -20.053 28.862 1.00 0.00 H +ATOM 3860 HA3 GLY A 240 -2.018 -18.629 28.770 1.00 0.00 H +ATOM 3861 N LYS A 241 -2.239 -20.454 31.025 1.00 0.00 N +ATOM 3862 CA LYS A 241 -2.954 -20.879 32.226 1.00 0.00 C +ATOM 3863 C LYS A 241 -2.641 -19.949 33.396 1.00 0.00 C +ATOM 3864 O LYS A 241 -1.527 -19.445 33.517 1.00 0.00 O +ATOM 3865 CB LYS A 241 -2.602 -22.324 32.591 1.00 0.00 C +ATOM 3866 CG LYS A 241 -2.760 -23.312 31.447 1.00 0.00 C +ATOM 3867 CD LYS A 241 -2.783 -24.749 31.945 1.00 0.00 C +ATOM 3868 CE LYS A 241 -3.098 -25.718 30.814 1.00 0.00 C +ATOM 3869 NZ LYS A 241 -3.369 -27.095 31.317 1.00 0.00 N +ATOM 3870 H LYS A 241 -1.249 -20.269 31.102 1.00 0.00 H +ATOM 3871 HA LYS A 241 -4.028 -20.833 32.054 1.00 0.00 H +ATOM 3872 HB2 LYS A 241 -1.571 -22.367 32.947 1.00 0.00 H +ATOM 3873 HB3 LYS A 241 -3.254 -22.621 33.414 1.00 0.00 H +ATOM 3874 HG2 LYS A 241 -3.704 -23.109 30.942 1.00 0.00 H +ATOM 3875 HG3 LYS A 241 -1.946 -23.187 30.732 1.00 0.00 H +ATOM 3876 HD2 LYS A 241 -1.823 -25.003 32.397 1.00 0.00 H +ATOM 3877 HD3 LYS A 241 -3.567 -24.841 32.692 1.00 0.00 H +ATOM 3878 HE2 LYS A 241 -3.988 -25.357 30.295 1.00 0.00 H +ATOM 3879 HE3 LYS A 241 -2.268 -25.735 30.106 1.00 0.00 H +ATOM 3880 HZ1 LYS A 241 -3.733 -27.671 30.570 1.00 0.00 H +ATOM 3881 HZ2 LYS A 241 -2.514 -27.505 31.668 1.00 0.00 H +ATOM 3882 HZ3 LYS A 241 -4.046 -27.050 32.068 1.00 0.00 H +ATOM 3883 N ASP A 242 -3.635 -19.718 34.246 1.00 0.00 N +ATOM 3884 CA ASP A 242 -3.457 -18.876 35.422 1.00 0.00 C +ATOM 3885 C ASP A 242 -2.582 -19.590 36.446 1.00 0.00 C +ATOM 3886 O ASP A 242 -2.951 -20.650 36.942 1.00 0.00 O +ATOM 3887 CB ASP A 242 -4.817 -18.513 36.031 1.00 0.00 C +ATOM 3888 CG ASP A 242 -4.694 -17.689 37.305 1.00 0.00 C +ATOM 3889 OD1 ASP A 242 -3.699 -16.947 37.450 1.00 0.00 O +ATOM 3890 OD2 ASP A 242 -5.603 -17.777 38.160 1.00 0.00 O +ATOM 3891 H ASP A 242 -4.533 -20.147 34.101 1.00 0.00 H +ATOM 3892 HA ASP A 242 -3.024 -17.936 35.091 1.00 0.00 H +ATOM 3893 HB2 ASP A 242 -5.378 -17.934 35.297 1.00 0.00 H +ATOM 3894 HB3 ASP A 242 -5.369 -19.427 36.237 1.00 0.00 H +ATOM 3895 N PRO A 243 -1.410 -19.014 36.754 1.00 0.00 N +ATOM 3896 CA PRO A 243 -0.482 -19.604 37.726 1.00 0.00 C +ATOM 3897 C PRO A 243 -1.137 -19.896 39.081 1.00 0.00 C +ATOM 3898 O PRO A 243 -0.815 -20.905 39.713 1.00 0.00 O +ATOM 3899 CB PRO A 243 0.604 -18.531 37.862 1.00 0.00 C +ATOM 3900 CG PRO A 243 0.583 -17.816 36.552 1.00 0.00 C +ATOM 3901 CD PRO A 243 -0.863 -17.789 36.143 1.00 0.00 C +ATOM 3902 HA PRO A 243 -0.055 -20.516 37.308 1.00 0.00 H +ATOM 3903 HB2 PRO A 243 0.344 -17.826 38.654 1.00 0.00 H +ATOM 3904 HB3 PRO A 243 1.580 -18.975 38.061 1.00 0.00 H +ATOM 3905 HG2 PRO A 243 0.992 -16.809 36.638 1.00 0.00 H +ATOM 3906 HG3 PRO A 243 1.153 -18.389 35.819 1.00 0.00 H +ATOM 3907 HD2 PRO A 243 -1.346 -16.916 36.580 1.00 0.00 H +ATOM 3908 HD3 PRO A 243 -0.936 -17.761 35.060 1.00 0.00 H +ATOM 3909 N GLU A 244 -2.056 -19.034 39.505 1.00 0.00 N +ATOM 3910 CA GLU A 244 -2.708 -19.183 40.803 1.00 0.00 C +ATOM 3911 C GLU A 244 -3.626 -20.402 40.860 1.00 0.00 C +ATOM 3912 O GLU A 244 -3.795 -21.006 41.918 1.00 0.00 O +ATOM 3913 CB GLU A 244 -3.508 -17.924 41.148 1.00 0.00 C +ATOM 3914 CG GLU A 244 -2.673 -16.654 41.212 1.00 0.00 C +ATOM 3915 CD GLU A 244 -3.440 -15.477 41.788 1.00 0.00 C +ATOM 3916 OE1 GLU A 244 -4.536 -15.695 42.350 1.00 0.00 O +ATOM 3917 OE2 GLU A 244 -2.943 -14.334 41.687 1.00 0.00 O +ATOM 3918 H GLU A 244 -2.305 -18.237 38.934 1.00 0.00 H +ATOM 3919 HA GLU A 244 -1.936 -19.312 41.563 1.00 0.00 H +ATOM 3920 HB2 GLU A 244 -4.306 -17.784 40.421 1.00 0.00 H +ATOM 3921 HB3 GLU A 244 -3.958 -18.097 42.126 1.00 0.00 H +ATOM 3922 HG2 GLU A 244 -1.801 -16.836 41.842 1.00 0.00 H +ATOM 3923 HG3 GLU A 244 -2.326 -16.398 40.210 1.00 0.00 H +ATOM 3924 N THR A 245 -4.215 -20.761 39.724 1.00 0.00 N +ATOM 3925 CA THR A 245 -5.199 -21.838 39.687 1.00 0.00 C +ATOM 3926 C THR A 245 -4.833 -22.947 38.701 1.00 0.00 C +ATOM 3927 O THR A 245 -5.451 -24.013 38.703 1.00 0.00 O +ATOM 3928 CB THR A 245 -6.601 -21.299 39.325 1.00 0.00 C +ATOM 3929 CG2 THR A 245 -6.986 -20.145 40.244 1.00 0.00 C +ATOM 3930 OG1 THR A 245 -6.611 -20.849 37.963 1.00 0.00 O +ATOM 3931 H THR A 245 -4.032 -20.244 38.876 1.00 0.00 H +ATOM 3932 HA THR A 245 -5.280 -22.309 40.666 1.00 0.00 H +ATOM 3933 HB THR A 245 -7.330 -22.102 39.436 1.00 0.00 H +ATOM 3934 HG1 THR A 245 -6.150 -20.005 37.932 1.00 0.00 H +ATOM 3935 HG21 THR A 245 -8.009 -19.838 40.023 1.00 0.00 H +ATOM 3936 HG22 THR A 245 -6.939 -20.474 41.283 1.00 0.00 H +ATOM 3937 HG23 THR A 245 -6.330 -19.287 40.112 1.00 0.00 H +ATOM 3938 N GLY A 246 -3.836 -22.695 37.856 1.00 0.00 N +ATOM 3939 CA GLY A 246 -3.404 -23.674 36.873 1.00 0.00 C +ATOM 3940 C GLY A 246 -4.440 -23.921 35.792 1.00 0.00 C +ATOM 3941 O GLY A 246 -4.365 -24.906 35.054 1.00 0.00 O +ATOM 3942 H GLY A 246 -3.255 -21.896 38.035 1.00 0.00 H +ATOM 3943 HA2 GLY A 246 -2.493 -23.306 36.401 1.00 0.00 H +ATOM 3944 HA3 GLY A 246 -3.182 -24.615 37.376 1.00 0.00 H +ATOM 3945 N GLU A 247 -5.410 -23.018 35.696 1.00 0.00 N +ATOM 3946 CA GLU A 247 -6.517 -23.177 34.760 1.00 0.00 C +ATOM 3947 C GLU A 247 -6.406 -22.220 33.578 1.00 0.00 C +ATOM 3948 O GLU A 247 -6.002 -21.067 33.742 1.00 0.00 O +ATOM 3949 CB GLU A 247 -7.853 -22.957 35.475 1.00 0.00 C +ATOM 3950 CG GLU A 247 -8.090 -23.869 36.666 1.00 0.00 C +ATOM 3951 CD GLU A 247 -9.297 -23.449 37.478 1.00 0.00 C +ATOM 3952 OE1 GLU A 247 -10.032 -22.550 37.020 1.00 0.00 O +ATOM 3953 OE2 GLU A 247 -9.504 -24.006 38.577 1.00 0.00 O +ATOM 3954 H GLU A 247 -5.431 -22.230 36.330 1.00 0.00 H +ATOM 3955 HA GLU A 247 -6.527 -24.210 34.423 1.00 0.00 H +ATOM 3956 HB2 GLU A 247 -7.848 -21.937 35.842 1.00 0.00 H +ATOM 3957 HB3 GLU A 247 -8.670 -23.077 34.762 1.00 0.00 H +ATOM 3958 HG2 GLU A 247 -8.223 -24.893 36.314 1.00 0.00 H +ATOM 3959 HG3 GLU A 247 -7.241 -23.837 37.317 1.00 0.00 H +ATOM 3960 N PRO A 248 -6.769 -22.702 32.379 1.00 0.00 N +ATOM 3961 CA PRO A 248 -6.842 -21.872 31.176 1.00 0.00 C +ATOM 3962 C PRO A 248 -8.155 -21.106 31.139 1.00 0.00 C +ATOM 3963 O PRO A 248 -8.995 -21.302 32.015 1.00 0.00 O +ATOM 3964 CB PRO A 248 -6.769 -22.895 30.047 1.00 0.00 C +ATOM 3965 CG PRO A 248 -7.464 -24.087 30.617 1.00 0.00 C +ATOM 3966 CD PRO A 248 -7.130 -24.103 32.095 1.00 0.00 C +ATOM 3967 HA PRO A 248 -6.008 -21.178 31.116 1.00 0.00 H +ATOM 3968 HB2 PRO A 248 -7.248 -22.548 29.131 1.00 0.00 H +ATOM 3969 HB3 PRO A 248 -5.727 -23.144 29.846 1.00 0.00 H +ATOM 3970 HG2 PRO A 248 -8.542 -23.967 30.495 1.00 0.00 H +ATOM 3971 HG3 PRO A 248 -7.141 -25.006 30.128 1.00 0.00 H +ATOM 3972 HD2 PRO A 248 -7.994 -24.424 32.678 1.00 0.00 H +ATOM 3973 HD3 PRO A 248 -6.270 -24.750 32.274 1.00 0.00 H +ATOM 3974 N LEU A 249 -8.340 -20.251 30.142 1.00 0.00 N +ATOM 3975 CA LEU A 249 -9.575 -19.488 30.055 1.00 0.00 C +ATOM 3976 C LEU A 249 -10.733 -20.341 29.544 1.00 0.00 C +ATOM 3977 O LEU A 249 -10.596 -21.104 28.584 1.00 0.00 O +ATOM 3978 CB LEU A 249 -9.394 -18.255 29.164 1.00 0.00 C +ATOM 3979 CG LEU A 249 -8.747 -17.028 29.814 1.00 0.00 C +ATOM 3980 CD1 LEU A 249 -8.833 -15.807 28.905 1.00 0.00 C +ATOM 3981 CD2 LEU A 249 -9.381 -16.736 31.166 1.00 0.00 C +ATOM 3982 H LEU A 249 -7.639 -20.128 29.426 1.00 0.00 H +ATOM 3983 HA LEU A 249 -9.856 -19.175 31.057 1.00 0.00 H +ATOM 3984 HB2 LEU A 249 -8.826 -18.534 28.275 1.00 0.00 H +ATOM 3985 HB3 LEU A 249 -10.388 -17.945 28.835 1.00 0.00 H +ATOM 3986 HG LEU A 249 -7.694 -17.247 29.956 1.00 0.00 H +ATOM 3987 HD11 LEU A 249 -8.322 -14.961 29.365 1.00 0.00 H +ATOM 3988 HD12 LEU A 249 -8.357 -16.028 27.949 1.00 0.00 H +ATOM 3989 HD13 LEU A 249 -9.878 -15.548 28.732 1.00 0.00 H +ATOM 3990 HD21 LEU A 249 -9.069 -15.758 31.521 1.00 0.00 H +ATOM 3991 HD22 LEU A 249 -10.468 -16.764 31.098 1.00 0.00 H +ATOM 3992 HD23 LEU A 249 -9.041 -17.458 31.907 1.00 0.00 H +ATOM 3993 N ASP A 250 -11.864 -20.209 30.232 1.00 0.00 N +ATOM 3994 CA ASP A 250 -13.150 -20.766 29.824 1.00 0.00 C +ATOM 3995 C ASP A 250 -13.442 -20.453 28.348 1.00 0.00 C +ATOM 3996 O ASP A 250 -13.088 -19.381 27.859 1.00 0.00 O +ATOM 3997 CB ASP A 250 -14.236 -20.199 30.750 1.00 0.00 C +ATOM 3998 CG ASP A 250 -15.617 -20.737 30.457 1.00 0.00 C +ATOM 3999 OD1 ASP A 250 -15.743 -21.722 29.698 1.00 0.00 O +ATOM 4000 OD2 ASP A 250 -16.586 -20.163 31.004 1.00 0.00 O +ATOM 4001 H ASP A 250 -11.879 -19.574 31.015 1.00 0.00 H +ATOM 4002 HA ASP A 250 -13.113 -21.848 29.954 1.00 0.00 H +ATOM 4003 HB2 ASP A 250 -13.983 -20.448 31.782 1.00 0.00 H +ATOM 4004 HB3 ASP A 250 -14.254 -19.116 30.661 1.00 0.00 H +ATOM 4005 N ASP A 251 -14.063 -21.390 27.635 1.00 0.00 N +ATOM 4006 CA ASP A 251 -14.425 -21.159 26.233 1.00 0.00 C +ATOM 4007 C ASP A 251 -15.333 -19.946 26.074 1.00 0.00 C +ATOM 4008 O ASP A 251 -15.159 -19.143 25.159 1.00 0.00 O +ATOM 4009 CB ASP A 251 -15.118 -22.385 25.638 1.00 0.00 C +ATOM 4010 CG ASP A 251 -14.183 -23.238 24.815 1.00 0.00 C +ATOM 4011 OD1 ASP A 251 -13.063 -22.772 24.521 1.00 0.00 O +ATOM 4012 OD2 ASP A 251 -14.573 -24.369 24.454 1.00 0.00 O +ATOM 4013 H ASP A 251 -14.379 -22.239 28.083 1.00 0.00 H +ATOM 4014 HA ASP A 251 -13.514 -20.915 25.693 1.00 0.00 H +ATOM 4015 HB2 ASP A 251 -15.568 -22.986 26.430 1.00 0.00 H +ATOM 4016 HB3 ASP A 251 -15.921 -22.063 24.973 1.00 0.00 H +ATOM 4017 N GLU A 252 -16.310 -19.830 26.968 1.00 0.00 N +ATOM 4018 CA GLU A 252 -17.241 -18.707 26.966 1.00 0.00 C +ATOM 4019 C GLU A 252 -16.498 -17.389 27.192 1.00 0.00 C +ATOM 4020 O GLU A 252 -16.914 -16.333 26.710 1.00 0.00 O +ATOM 4021 CB GLU A 252 -18.319 -18.912 28.041 1.00 0.00 C +ATOM 4022 CG GLU A 252 -19.413 -17.848 28.065 1.00 0.00 C +ATOM 4023 CD GLU A 252 -20.383 -18.016 29.229 1.00 0.00 C +ATOM 4024 OE1 GLU A 252 -20.310 -19.050 29.930 1.00 0.00 O +ATOM 4025 OE2 GLU A 252 -21.211 -17.102 29.449 1.00 0.00 O +ATOM 4026 H GLU A 252 -16.398 -20.522 27.702 1.00 0.00 H +ATOM 4027 HA GLU A 252 -17.731 -18.663 25.993 1.00 0.00 H +ATOM 4028 HB2 GLU A 252 -18.788 -19.884 27.881 1.00 0.00 H +ATOM 4029 HB3 GLU A 252 -17.830 -18.922 29.015 1.00 0.00 H +ATOM 4030 HG2 GLU A 252 -18.954 -16.868 28.159 1.00 0.00 H +ATOM 4031 HG3 GLU A 252 -19.967 -17.882 27.125 1.00 0.00 H +ATOM 4032 N ASN A 253 -15.382 -17.465 27.912 1.00 0.00 N +ATOM 4033 CA ASN A 253 -14.642 -16.275 28.312 1.00 0.00 C +ATOM 4034 C ASN A 253 -13.606 -15.812 27.278 1.00 0.00 C +ATOM 4035 O ASN A 253 -13.383 -14.612 27.133 1.00 0.00 O +ATOM 4036 CB ASN A 253 -13.965 -16.519 29.663 1.00 0.00 C +ATOM 4037 CG ASN A 253 -13.368 -15.258 30.255 1.00 0.00 C +ATOM 4038 ND2 ASN A 253 -14.216 -14.406 30.823 1.00 0.00 N +ATOM 4039 OD1 ASN A 253 -12.156 -15.052 30.203 1.00 0.00 O +ATOM 4040 H ASN A 253 -15.068 -18.363 28.254 1.00 0.00 H +ATOM 4041 HA ASN A 253 -15.356 -15.462 28.453 1.00 0.00 H +ATOM 4042 HB2 ASN A 253 -14.711 -16.899 30.362 1.00 0.00 H +ATOM 4043 HB3 ASN A 253 -13.180 -17.267 29.553 1.00 0.00 H +ATOM 4044 HD21 ASN A 253 -15.206 -14.616 30.860 1.00 0.00 H +ATOM 4045 HD22 ASN A 253 -13.878 -13.555 31.245 1.00 0.00 H +ATOM 4046 N ILE A 254 -12.981 -16.746 26.560 1.00 0.00 N +ATOM 4047 CA ILE A 254 -12.029 -16.367 25.516 1.00 0.00 C +ATOM 4048 C ILE A 254 -12.734 -15.506 24.465 1.00 0.00 C +ATOM 4049 O ILE A 254 -12.132 -14.602 23.887 1.00 0.00 O +ATOM 4050 CB ILE A 254 -11.352 -17.599 24.817 1.00 0.00 C +ATOM 4051 CG1 ILE A 254 -12.365 -18.429 24.022 1.00 0.00 C +ATOM 4052 CG2 ILE A 254 -10.611 -18.473 25.822 1.00 0.00 C +ATOM 4053 CD1 ILE A 254 -11.748 -19.563 23.215 1.00 0.00 C +ATOM 4054 H ILE A 254 -13.180 -17.726 26.715 1.00 0.00 H +ATOM 4055 HA ILE A 254 -11.242 -15.768 25.976 1.00 0.00 H +ATOM 4056 HB ILE A 254 -10.617 -17.213 24.108 1.00 0.00 H +ATOM 4057 HG12 ILE A 254 -12.996 -18.892 24.750 1.00 0.00 H +ATOM 4058 HG13 ILE A 254 -12.936 -17.823 23.324 1.00 0.00 H +ATOM 4059 HG21 ILE A 254 -10.277 -19.418 25.397 1.00 0.00 H +ATOM 4060 HG22 ILE A 254 -9.716 -17.935 26.138 1.00 0.00 H +ATOM 4061 HG23 ILE A 254 -11.205 -18.668 26.702 1.00 0.00 H +ATOM 4062 HD11 ILE A 254 -12.501 -19.958 22.532 1.00 0.00 H +ATOM 4063 HD12 ILE A 254 -10.907 -19.192 22.630 1.00 0.00 H +ATOM 4064 HD13 ILE A 254 -11.425 -20.380 23.860 1.00 0.00 H +ATOM 4065 N ARG A 255 -14.018 -15.771 24.241 1.00 0.00 N +ATOM 4066 CA ARG A 255 -14.785 -15.031 23.249 1.00 0.00 C +ATOM 4067 C ARG A 255 -15.086 -13.626 23.745 1.00 0.00 C +ATOM 4068 O ARG A 255 -15.076 -12.669 22.972 1.00 0.00 O +ATOM 4069 CB ARG A 255 -16.086 -15.764 22.912 1.00 0.00 C +ATOM 4070 CG ARG A 255 -15.884 -17.146 22.307 1.00 0.00 C +ATOM 4071 CD ARG A 255 -17.193 -17.705 21.770 1.00 0.00 C +ATOM 4072 NE ARG A 255 -17.774 -16.833 20.752 1.00 0.00 N +ATOM 4073 CZ ARG A 255 -17.525 -16.931 19.448 1.00 0.00 C +ATOM 4074 NH1 ARG A 255 -16.708 -17.873 18.990 1.00 0.00 N +ATOM 4075 NH2 ARG A 255 -18.098 -16.090 18.599 1.00 0.00 N +ATOM 4076 H ARG A 255 -14.472 -16.521 24.747 1.00 0.00 H +ATOM 4077 HA ARG A 255 -14.195 -14.946 22.335 1.00 0.00 H +ATOM 4078 HB2 ARG A 255 -16.692 -15.860 23.815 1.00 0.00 H +ATOM 4079 HB3 ARG A 255 -16.628 -15.126 22.214 1.00 0.00 H +ATOM 4080 HG2 ARG A 255 -15.166 -17.079 21.488 1.00 0.00 H +ATOM 4081 HG3 ARG A 255 -15.488 -17.825 23.057 1.00 0.00 H +ATOM 4082 HD2 ARG A 255 -17.027 -18.709 21.378 1.00 0.00 H +ATOM 4083 HD3 ARG A 255 -17.899 -17.790 22.597 1.00 0.00 H +ATOM 4084 HE ARG A 255 -18.419 -16.120 21.061 1.00 0.00 H +ATOM 4085 HH11 ARG A 255 -16.607 -17.983 17.989 1.00 0.00 H +ATOM 4086 HH12 ARG A 255 -16.293 -18.535 19.625 1.00 0.00 H +ATOM 4087 HH21 ARG A 255 -17.979 -16.232 17.603 1.00 0.00 H +ATOM 4088 HH22 ARG A 255 -18.736 -15.386 18.937 1.00 0.00 H +ATOM 4089 N TYR A 256 -15.349 -13.510 25.043 1.00 0.00 N +ATOM 4090 CA TYR A 256 -15.627 -12.219 25.659 1.00 0.00 C +ATOM 4091 C TYR A 256 -14.387 -11.331 25.656 1.00 0.00 C +ATOM 4092 O TYR A 256 -14.494 -10.110 25.546 1.00 0.00 O +ATOM 4093 CB TYR A 256 -16.141 -12.405 27.090 1.00 0.00 C +ATOM 4094 CG TYR A 256 -17.598 -12.814 27.183 1.00 0.00 C +ATOM 4095 CD1 TYR A 256 -18.550 -12.272 26.328 1.00 0.00 C +ATOM 4096 CD2 TYR A 256 -18.020 -13.744 28.128 1.00 0.00 C +ATOM 4097 CE1 TYR A 256 -19.883 -12.644 26.411 1.00 0.00 C +ATOM 4098 CE2 TYR A 256 -19.349 -14.121 28.220 1.00 0.00 C +ATOM 4099 CZ TYR A 256 -20.277 -13.570 27.359 1.00 0.00 C +ATOM 4100 OH TYR A 256 -21.601 -13.946 27.449 1.00 0.00 O +ATOM 4101 H TYR A 256 -15.365 -14.334 25.628 1.00 0.00 H +ATOM 4102 HA TYR A 256 -16.365 -11.700 25.055 1.00 0.00 H +ATOM 4103 HB2 TYR A 256 -15.530 -13.157 27.589 1.00 0.00 H +ATOM 4104 HB3 TYR A 256 -15.991 -11.489 27.649 1.00 0.00 H +ATOM 4105 HD1 TYR A 256 -18.288 -11.515 25.608 1.00 0.00 H +ATOM 4106 HD2 TYR A 256 -17.303 -14.179 28.808 1.00 0.00 H +ATOM 4107 HE1 TYR A 256 -20.613 -12.204 25.747 1.00 0.00 H +ATOM 4108 HE2 TYR A 256 -19.658 -14.834 28.971 1.00 0.00 H +ATOM 4109 HH TYR A 256 -21.743 -14.621 28.119 1.00 0.00 H +ATOM 4110 N GLN A 257 -13.212 -11.947 25.769 1.00 0.00 N +ATOM 4111 CA GLN A 257 -11.958 -11.197 25.791 1.00 0.00 C +ATOM 4112 C GLN A 257 -11.589 -10.692 24.402 1.00 0.00 C +ATOM 4113 O GLN A 257 -11.053 -9.596 24.259 1.00 0.00 O +ATOM 4114 CB GLN A 257 -10.817 -12.049 26.358 1.00 0.00 C +ATOM 4115 CG GLN A 257 -11.057 -12.597 27.763 1.00 0.00 C +ATOM 4116 CD GLN A 257 -11.143 -11.522 28.835 1.00 0.00 C +ATOM 4117 NE2 GLN A 257 -11.329 -11.947 30.077 1.00 0.00 N +ATOM 4118 OE1 GLN A 257 -11.035 -10.331 28.555 1.00 0.00 O +ATOM 4119 H GLN A 257 -13.178 -12.952 25.882 1.00 0.00 H +ATOM 4120 HA GLN A 257 -12.096 -10.325 26.424 1.00 0.00 H +ATOM 4121 HB2 GLN A 257 -10.647 -12.895 25.690 1.00 0.00 H +ATOM 4122 HB3 GLN A 257 -9.906 -11.451 26.379 1.00 0.00 H +ATOM 4123 HG2 GLN A 257 -11.982 -13.109 27.835 1.00 0.00 H +ATOM 4124 HG3 GLN A 257 -10.252 -13.286 28.017 1.00 0.00 H +ATOM 4125 HE21 GLN A 257 -11.434 -12.937 30.261 1.00 0.00 H +ATOM 4126 HE22 GLN A 257 -11.386 -11.283 30.833 1.00 0.00 H +ATOM 4127 N ILE A 258 -11.880 -11.489 23.378 1.00 0.00 N +ATOM 4128 CA ILE A 258 -11.647 -11.053 22.006 1.00 0.00 C +ATOM 4129 C ILE A 258 -12.507 -9.832 21.703 1.00 0.00 C +ATOM 4130 O ILE A 258 -11.998 -8.809 21.244 1.00 0.00 O +ATOM 4131 CB ILE A 258 -11.951 -12.158 20.984 1.00 0.00 C +ATOM 4132 CG1 ILE A 258 -11.069 -13.380 21.242 1.00 0.00 C +ATOM 4133 CG2 ILE A 258 -11.718 -11.643 19.576 1.00 0.00 C +ATOM 4134 CD1 ILE A 258 -11.396 -14.567 20.366 1.00 0.00 C +ATOM 4135 H ILE A 258 -12.293 -12.398 23.539 1.00 0.00 H +ATOM 4136 HA ILE A 258 -10.598 -10.771 21.905 1.00 0.00 H +ATOM 4137 HB ILE A 258 -12.998 -12.449 21.087 1.00 0.00 H +ATOM 4138 HG12 ILE A 258 -10.045 -13.109 21.002 1.00 0.00 H +ATOM 4139 HG13 ILE A 258 -11.005 -13.647 22.271 1.00 0.00 H +ATOM 4140 HG21 ILE A 258 -11.749 -10.563 19.480 1.00 0.00 H +ATOM 4141 HG22 ILE A 258 -10.743 -11.958 19.200 1.00 0.00 H +ATOM 4142 HG23 ILE A 258 -12.470 -12.059 18.909 1.00 0.00 H +ATOM 4143 HD11 ILE A 258 -10.706 -15.381 20.593 1.00 0.00 H +ATOM 4144 HD12 ILE A 258 -12.411 -14.902 20.576 1.00 0.00 H +ATOM 4145 HD13 ILE A 258 -11.298 -14.317 19.309 1.00 0.00 H +ATOM 4146 N ILE A 259 -13.805 -9.938 21.968 1.00 0.00 N +ATOM 4147 CA ILE A 259 -14.698 -8.795 21.823 1.00 0.00 C +ATOM 4148 C ILE A 259 -14.160 -7.596 22.598 1.00 0.00 C +ATOM 4149 O ILE A 259 -14.068 -6.493 22.058 1.00 0.00 O +ATOM 4150 CB ILE A 259 -16.121 -9.113 22.314 1.00 0.00 C +ATOM 4151 CG1 ILE A 259 -16.742 -10.225 21.473 1.00 0.00 C +ATOM 4152 CG2 ILE A 259 -16.994 -7.868 22.254 1.00 0.00 C +ATOM 4153 CD1 ILE A 259 -18.136 -10.607 21.925 1.00 0.00 C +ATOM 4154 H ILE A 259 -14.180 -10.803 22.333 1.00 0.00 H +ATOM 4155 HA ILE A 259 -14.745 -8.526 20.767 1.00 0.00 H +ATOM 4156 HB ILE A 259 -16.072 -9.448 23.351 1.00 0.00 H +ATOM 4157 HG12 ILE A 259 -16.798 -9.899 20.433 1.00 0.00 H +ATOM 4158 HG13 ILE A 259 -16.119 -11.110 21.495 1.00 0.00 H +ATOM 4159 HG21 ILE A 259 -17.994 -8.084 22.621 1.00 0.00 H +ATOM 4160 HG22 ILE A 259 -16.609 -7.081 22.901 1.00 0.00 H +ATOM 4161 HG23 ILE A 259 -17.057 -7.495 21.231 1.00 0.00 H +ATOM 4162 HD11 ILE A 259 -18.424 -11.537 21.433 1.00 0.00 H +ATOM 4163 HD12 ILE A 259 -18.154 -10.765 23.004 1.00 0.00 H +ATOM 4164 HD13 ILE A 259 -18.862 -9.843 21.646 1.00 0.00 H +ATOM 4165 N THR A 260 -13.788 -7.829 23.855 1.00 0.00 N +ATOM 4166 CA THR A 260 -13.262 -6.777 24.719 1.00 0.00 C +ATOM 4167 C THR A 260 -12.094 -6.054 24.061 1.00 0.00 C +ATOM 4168 O THR A 260 -12.127 -4.840 23.884 1.00 0.00 O +ATOM 4169 CB THR A 260 -12.796 -7.334 26.086 1.00 0.00 C +ATOM 4170 CG2 THR A 260 -12.129 -6.250 26.906 1.00 0.00 C +ATOM 4171 OG1 THR A 260 -13.924 -7.824 26.817 1.00 0.00 O +ATOM 4172 H THR A 260 -13.884 -8.757 24.241 1.00 0.00 H +ATOM 4173 HA THR A 260 -14.056 -6.050 24.896 1.00 0.00 H +ATOM 4174 HB THR A 260 -12.087 -8.145 25.946 1.00 0.00 H +ATOM 4175 HG1 THR A 260 -14.259 -8.615 26.371 1.00 0.00 H +ATOM 4176 HG21 THR A 260 -11.980 -6.614 27.923 1.00 0.00 H +ATOM 4177 HG22 THR A 260 -11.152 -5.996 26.494 1.00 0.00 H +ATOM 4178 HG23 THR A 260 -12.761 -5.362 26.927 1.00 0.00 H +ATOM 4179 N PHE A 261 -11.076 -6.812 23.672 1.00 0.00 N +ATOM 4180 CA PHE A 261 -9.863 -6.223 23.125 1.00 0.00 C +ATOM 4181 C PHE A 261 -10.042 -5.616 21.728 1.00 0.00 C +ATOM 4182 O PHE A 261 -9.349 -4.661 21.378 1.00 0.00 O +ATOM 4183 CB PHE A 261 -8.748 -7.267 23.116 1.00 0.00 C +ATOM 4184 CG PHE A 261 -8.104 -7.453 24.458 1.00 0.00 C +ATOM 4185 CD1 PHE A 261 -8.460 -8.507 25.280 1.00 0.00 C +ATOM 4186 CD2 PHE A 261 -7.167 -6.551 24.912 1.00 0.00 C +ATOM 4187 CE1 PHE A 261 -7.876 -8.661 26.515 1.00 0.00 C +ATOM 4188 CE2 PHE A 261 -6.578 -6.695 26.146 1.00 0.00 C +ATOM 4189 CZ PHE A 261 -6.932 -7.752 26.950 1.00 0.00 C +ATOM 4190 H PHE A 261 -11.108 -7.811 23.805 1.00 0.00 H +ATOM 4191 HA PHE A 261 -9.552 -5.409 23.782 1.00 0.00 H +ATOM 4192 HB2 PHE A 261 -9.150 -8.216 22.764 1.00 0.00 H +ATOM 4193 HB3 PHE A 261 -7.972 -6.957 22.414 1.00 0.00 H +ATOM 4194 HD1 PHE A 261 -9.036 -9.311 24.921 1.00 0.00 H +ATOM 4195 HD2 PHE A 261 -6.888 -5.713 24.289 1.00 0.00 H +ATOM 4196 HE1 PHE A 261 -8.161 -9.495 27.135 1.00 0.00 H +ATOM 4197 HE2 PHE A 261 -5.857 -5.971 26.494 1.00 0.00 H +ATOM 4198 HZ PHE A 261 -6.440 -7.871 27.905 1.00 0.00 H +ATOM 4199 N LEU A 262 -10.969 -6.149 20.938 1.00 0.00 N +ATOM 4200 CA LEU A 262 -11.251 -5.565 19.631 1.00 0.00 C +ATOM 4201 C LEU A 262 -11.886 -4.186 19.789 1.00 0.00 C +ATOM 4202 O LEU A 262 -11.580 -3.262 19.041 1.00 0.00 O +ATOM 4203 CB LEU A 262 -12.163 -6.477 18.806 1.00 0.00 C +ATOM 4204 CG LEU A 262 -11.503 -7.690 18.144 1.00 0.00 C +ATOM 4205 CD1 LEU A 262 -12.521 -8.492 17.349 1.00 0.00 C +ATOM 4206 CD2 LEU A 262 -10.338 -7.264 17.259 1.00 0.00 C +ATOM 4207 H LEU A 262 -11.520 -6.935 21.253 1.00 0.00 H +ATOM 4208 HA LEU A 262 -10.312 -5.410 19.103 1.00 0.00 H +ATOM 4209 HB2 LEU A 262 -12.987 -6.817 19.436 1.00 0.00 H +ATOM 4210 HB3 LEU A 262 -12.600 -5.873 18.008 1.00 0.00 H +ATOM 4211 HG LEU A 262 -11.098 -8.337 18.918 1.00 0.00 H +ATOM 4212 HD11 LEU A 262 -12.053 -9.388 16.952 1.00 0.00 H +ATOM 4213 HD12 LEU A 262 -13.344 -8.790 18.000 1.00 0.00 H +ATOM 4214 HD13 LEU A 262 -12.914 -7.890 16.529 1.00 0.00 H +ATOM 4215 HD21 LEU A 262 -9.982 -8.116 16.679 1.00 0.00 H +ATOM 4216 HD22 LEU A 262 -10.650 -6.472 16.577 1.00 0.00 H +ATOM 4217 HD23 LEU A 262 -9.504 -6.913 17.864 1.00 0.00 H +ATOM 4218 N ILE A 263 -12.770 -4.055 20.773 1.00 0.00 N +ATOM 4219 CA ILE A 263 -13.436 -2.787 21.045 1.00 0.00 C +ATOM 4220 C ILE A 263 -12.535 -1.865 21.858 1.00 0.00 C +ATOM 4221 O ILE A 263 -12.141 -0.796 21.385 1.00 0.00 O +ATOM 4222 CB ILE A 263 -14.772 -2.998 21.800 1.00 0.00 C +ATOM 4223 CG1 ILE A 263 -15.754 -3.803 20.947 1.00 0.00 C +ATOM 4224 CG2 ILE A 263 -15.389 -1.669 22.207 1.00 0.00 C +ATOM 4225 CD1 ILE A 263 -17.105 -4.013 21.611 1.00 0.00 C +ATOM 4226 H ILE A 263 -12.991 -4.850 21.359 1.00 0.00 H +ATOM 4227 HA ILE A 263 -13.663 -2.292 20.099 1.00 0.00 H +ATOM 4228 HB ILE A 263 -14.576 -3.568 22.710 1.00 0.00 H +ATOM 4229 HG12 ILE A 263 -15.892 -3.340 19.981 1.00 0.00 H +ATOM 4230 HG13 ILE A 263 -15.334 -4.786 20.751 1.00 0.00 H +ATOM 4231 HG21 ILE A 263 -16.282 -1.821 22.810 1.00 0.00 H +ATOM 4232 HG22 ILE A 263 -14.716 -1.084 22.831 1.00 0.00 H +ATOM 4233 HG23 ILE A 263 -15.645 -1.084 21.324 1.00 0.00 H +ATOM 4234 HD11 ILE A 263 -17.681 -4.730 21.026 1.00 0.00 H +ATOM 4235 HD12 ILE A 263 -16.970 -4.412 22.617 1.00 0.00 H +ATOM 4236 HD13 ILE A 263 -17.670 -3.083 21.656 1.00 0.00 H +ATOM 4237 N ALA A 264 -12.208 -2.290 23.078 1.00 0.00 N +ATOM 4238 CA ALA A 264 -11.427 -1.480 24.016 1.00 0.00 C +ATOM 4239 C ALA A 264 -10.083 -1.068 23.439 1.00 0.00 C +ATOM 4240 O ALA A 264 -9.550 -0.010 23.777 1.00 0.00 O +ATOM 4241 CB ALA A 264 -11.217 -2.236 25.322 1.00 0.00 C +ATOM 4242 H ALA A 264 -12.574 -3.170 23.405 1.00 0.00 H +ATOM 4243 HA ALA A 264 -11.995 -0.575 24.233 1.00 0.00 H +ATOM 4244 HB1 ALA A 264 -10.727 -1.586 26.047 1.00 0.00 H +ATOM 4245 HB2 ALA A 264 -12.179 -2.553 25.725 1.00 0.00 H +ATOM 4246 HB3 ALA A 264 -10.588 -3.110 25.153 1.00 0.00 H +ATOM 4247 N GLY A 265 -9.546 -1.907 22.560 1.00 0.00 N +ATOM 4248 CA GLY A 265 -8.246 -1.663 21.972 1.00 0.00 C +ATOM 4249 C GLY A 265 -8.177 -0.700 20.798 1.00 0.00 C +ATOM 4250 O GLY A 265 -7.115 -0.583 20.191 1.00 0.00 O +ATOM 4251 H GLY A 265 -10.029 -2.759 22.309 1.00 0.00 H +ATOM 4252 HA2 GLY A 265 -7.577 -1.292 22.749 1.00 0.00 H +ATOM 4253 HA3 GLY A 265 -7.845 -2.618 21.637 1.00 0.00 H +ATOM 4254 N HID A 266 -9.270 -0.009 20.466 1.00 0.00 N +ATOM 4255 CA HID A 266 -9.220 0.914 19.330 1.00 0.00 C +ATOM 4256 C HID A 266 -10.129 2.150 19.394 1.00 0.00 C +ATOM 4257 O HID A 266 -9.800 3.168 18.785 1.00 0.00 O +ATOM 4258 CB HID A 266 -9.506 0.146 18.025 1.00 0.00 C +ATOM 4259 CG HID A 266 -10.932 0.211 17.563 1.00 0.00 C +ATOM 4260 CD2 HID A 266 -11.581 1.119 16.795 1.00 0.00 C +ATOM 4261 ND1 HID A 266 -11.854 -0.769 17.859 1.00 0.00 N +ATOM 4262 CE1 HID A 266 -13.017 -0.457 17.313 1.00 0.00 C +ATOM 4263 NE2 HID A 266 -12.879 0.683 16.663 1.00 0.00 N +ATOM 4264 H HID A 266 -10.139 -0.144 20.965 1.00 0.00 H +ATOM 4265 HA HID A 266 -8.205 1.305 19.257 1.00 0.00 H +ATOM 4266 HB2 HID A 266 -8.907 0.586 17.245 1.00 0.00 H +ATOM 4267 HB3 HID A 266 -9.195 -0.896 18.114 1.00 0.00 H +ATOM 4268 HD1 HID A 266 -11.666 -1.596 18.404 1.00 0.00 H +ATOM 4269 HD2 HID A 266 -11.160 2.018 16.370 1.00 0.00 H +ATOM 4270 HE1 HID A 266 -13.910 -1.060 17.350 1.00 0.00 H +ATOM 4271 N VAL A 267 -11.253 2.092 20.106 1.00 0.00 N +ATOM 4272 CA VAL A 267 -12.198 3.213 20.041 1.00 0.00 C +ATOM 4273 C VAL A 267 -11.653 4.463 20.721 1.00 0.00 C +ATOM 4274 O VAL A 267 -11.917 5.586 20.282 1.00 0.00 O +ATOM 4275 CB VAL A 267 -13.574 2.866 20.664 1.00 0.00 C +ATOM 4276 CG1 VAL A 267 -14.293 1.830 19.816 1.00 0.00 C +ATOM 4277 CG2 VAL A 267 -13.418 2.383 22.097 1.00 0.00 C +ATOM 4278 H VAL A 267 -11.525 1.239 20.575 1.00 0.00 H +ATOM 4279 HA VAL A 267 -12.364 3.460 18.991 1.00 0.00 H +ATOM 4280 HB VAL A 267 -14.189 3.767 20.672 1.00 0.00 H +ATOM 4281 HG11 VAL A 267 -15.289 1.649 20.221 1.00 0.00 H +ATOM 4282 HG12 VAL A 267 -14.392 2.193 18.793 1.00 0.00 H +ATOM 4283 HG13 VAL A 267 -13.740 0.890 19.811 1.00 0.00 H +ATOM 4284 HG21 VAL A 267 -13.007 3.167 22.724 1.00 0.00 H +ATOM 4285 HG22 VAL A 267 -14.396 2.115 22.498 1.00 0.00 H +ATOM 4286 HG23 VAL A 267 -12.774 1.510 22.157 1.00 0.00 H +ATOM 4287 N THR A 268 -10.881 4.257 21.781 1.00 0.00 N +ATOM 4288 CA THR A 268 -10.349 5.355 22.578 1.00 0.00 C +ATOM 4289 C THR A 268 -9.050 5.894 21.989 1.00 0.00 C +ATOM 4290 O THR A 268 -8.694 7.051 22.212 1.00 0.00 O +ATOM 4291 CB THR A 268 -10.111 4.913 24.039 1.00 0.00 C +ATOM 4292 CG2 THR A 268 -11.403 4.988 24.844 1.00 0.00 C +ATOM 4293 OG1 THR A 268 -9.631 3.561 24.053 1.00 0.00 O +ATOM 4294 H THR A 268 -10.710 3.314 22.101 1.00 0.00 H +ATOM 4295 HA THR A 268 -11.065 6.178 22.579 1.00 0.00 H +ATOM 4296 HB THR A 268 -9.375 5.569 24.504 1.00 0.00 H +ATOM 4297 HG1 THR A 268 -8.724 3.555 23.747 1.00 0.00 H +ATOM 4298 HG21 THR A 268 -12.033 4.122 24.639 1.00 0.00 H +ATOM 4299 HG22 THR A 268 -11.138 4.991 25.896 1.00 0.00 H +ATOM 4300 HG23 THR A 268 -11.949 5.903 24.613 1.00 0.00 H +ATOM 4301 N THR A 269 -8.350 5.046 21.238 1.00 0.00 N +ATOM 4302 CA THR A 269 -7.101 5.426 20.588 1.00 0.00 C +ATOM 4303 C THR A 269 -7.359 6.294 19.353 1.00 0.00 C +ATOM 4304 O THR A 269 -6.691 7.312 19.156 1.00 0.00 O +ATOM 4305 CB THR A 269 -6.283 4.191 20.181 1.00 0.00 C +ATOM 4306 CG2 THR A 269 -4.949 4.603 19.604 1.00 0.00 C +ATOM 4307 OG1 THR A 269 -6.050 3.378 21.335 1.00 0.00 O +ATOM 4308 H THR A 269 -8.700 4.112 21.084 1.00 0.00 H +ATOM 4309 HA THR A 269 -6.505 6.005 21.296 1.00 0.00 H +ATOM 4310 HB THR A 269 -6.836 3.607 19.444 1.00 0.00 H +ATOM 4311 HG1 THR A 269 -5.657 2.550 21.045 1.00 0.00 H +ATOM 4312 HG21 THR A 269 -4.347 3.714 19.415 1.00 0.00 H +ATOM 4313 HG22 THR A 269 -5.076 5.133 18.661 1.00 0.00 H +ATOM 4314 HG23 THR A 269 -4.415 5.244 20.307 1.00 0.00 H +ATOM 4315 N SER A 270 -8.328 5.896 18.528 1.00 0.00 N +ATOM 4316 CA SER A 270 -8.716 6.708 17.381 1.00 0.00 C +ATOM 4317 C SER A 270 -9.317 8.012 17.864 1.00 0.00 C +ATOM 4318 O SER A 270 -9.165 9.052 17.224 1.00 0.00 O +ATOM 4319 CB SER A 270 -9.714 5.975 16.483 1.00 0.00 C +ATOM 4320 OG SER A 270 -10.998 5.946 17.074 1.00 0.00 O +ATOM 4321 H SER A 270 -8.852 5.052 18.720 1.00 0.00 H +ATOM 4322 HA SER A 270 -7.825 6.926 16.792 1.00 0.00 H +ATOM 4323 HB2 SER A 270 -9.791 6.502 15.534 1.00 0.00 H +ATOM 4324 HB3 SER A 270 -9.372 4.967 16.298 1.00 0.00 H +ATOM 4325 HG SER A 270 -11.569 5.400 16.531 1.00 0.00 H +ATOM 4326 N GLY A 271 -10.009 7.950 18.995 1.00 0.00 N +ATOM 4327 CA GLY A 271 -10.565 9.143 19.604 1.00 0.00 C +ATOM 4328 C GLY A 271 -9.441 10.088 19.970 1.00 0.00 C +ATOM 4329 O GLY A 271 -9.505 11.282 19.678 1.00 0.00 O +ATOM 4330 H GLY A 271 -10.155 7.060 19.451 1.00 0.00 H +ATOM 4331 HA2 GLY A 271 -11.246 9.632 18.906 1.00 0.00 H +ATOM 4332 HA3 GLY A 271 -11.119 8.857 20.496 1.00 0.00 H +ATOM 4333 N LEU A 272 -8.403 9.536 20.596 1.00 0.00 N +ATOM 4334 CA LEU A 272 -7.228 10.294 21.011 1.00 0.00 C +ATOM 4335 C LEU A 272 -6.510 10.945 19.829 1.00 0.00 C +ATOM 4336 O LEU A 272 -6.171 12.128 19.878 1.00 0.00 O +ATOM 4337 CB LEU A 272 -6.262 9.386 21.774 1.00 0.00 C +ATOM 4338 CG LEU A 272 -4.836 9.890 22.002 1.00 0.00 C +ATOM 4339 CD1 LEU A 272 -4.833 11.226 22.732 1.00 0.00 C +ATOM 4340 CD2 LEU A 272 -4.018 8.852 22.767 1.00 0.00 C +ATOM 4341 H LEU A 272 -8.428 8.550 20.816 1.00 0.00 H +ATOM 4342 HA LEU A 272 -7.552 11.089 21.685 1.00 0.00 H +ATOM 4343 HB2 LEU A 272 -6.714 9.166 22.742 1.00 0.00 H +ATOM 4344 HB3 LEU A 272 -6.180 8.439 21.250 1.00 0.00 H +ATOM 4345 HG LEU A 272 -4.346 10.024 21.037 1.00 0.00 H +ATOM 4346 HD11 LEU A 272 -3.859 11.400 23.187 1.00 0.00 H +ATOM 4347 HD12 LEU A 272 -5.017 12.040 22.038 1.00 0.00 H +ATOM 4348 HD13 LEU A 272 -5.617 11.244 23.485 1.00 0.00 H +ATOM 4349 HD21 LEU A 272 -2.994 9.203 22.899 1.00 0.00 H +ATOM 4350 HD22 LEU A 272 -4.465 8.674 23.744 1.00 0.00 H +ATOM 4351 HD23 LEU A 272 -3.995 7.916 22.208 1.00 0.00 H +ATOM 4352 N LEU A 273 -6.279 10.168 18.774 1.00 0.00 N +ATOM 4353 CA LEU A 273 -5.614 10.668 17.573 1.00 0.00 C +ATOM 4354 C LEU A 273 -6.440 11.739 16.861 1.00 0.00 C +ATOM 4355 O LEU A 273 -5.890 12.705 16.330 1.00 0.00 O +ATOM 4356 CB LEU A 273 -5.316 9.511 16.617 1.00 0.00 C +ATOM 4357 CG LEU A 273 -4.067 8.693 16.958 1.00 0.00 C +ATOM 4358 CD1 LEU A 273 -4.045 7.388 16.186 1.00 0.00 C +ATOM 4359 CD2 LEU A 273 -2.817 9.509 16.673 1.00 0.00 C +ATOM 4360 H LEU A 273 -6.563 9.199 18.798 1.00 0.00 H +ATOM 4361 HA LEU A 273 -4.678 11.138 17.872 1.00 0.00 H +ATOM 4362 HB2 LEU A 273 -6.187 8.854 16.586 1.00 0.00 H +ATOM 4363 HB3 LEU A 273 -5.187 9.917 15.614 1.00 0.00 H +ATOM 4364 HG LEU A 273 -4.085 8.445 18.021 1.00 0.00 H +ATOM 4365 HD11 LEU A 273 -4.007 7.588 15.114 1.00 0.00 H +ATOM 4366 HD12 LEU A 273 -3.173 6.798 16.470 1.00 0.00 H +ATOM 4367 HD13 LEU A 273 -4.943 6.810 16.411 1.00 0.00 H +ATOM 4368 HD21 LEU A 273 -1.934 8.887 16.804 1.00 0.00 H +ATOM 4369 HD22 LEU A 273 -2.829 9.878 15.646 1.00 0.00 H +ATOM 4370 HD23 LEU A 273 -2.740 10.352 17.359 1.00 0.00 H +ATOM 4371 N SER A 274 -7.759 11.573 16.856 1.00 0.00 N +ATOM 4372 CA SER A 274 -8.639 12.560 16.236 1.00 0.00 C +ATOM 4373 C SER A 274 -8.674 13.852 17.049 1.00 0.00 C +ATOM 4374 O SER A 274 -8.722 14.944 16.485 1.00 0.00 O +ATOM 4375 CB SER A 274 -10.050 11.998 16.075 1.00 0.00 C +ATOM 4376 OG SER A 274 -10.045 10.856 15.238 1.00 0.00 O +ATOM 4377 H SER A 274 -8.173 10.768 17.304 1.00 0.00 H +ATOM 4378 HA SER A 274 -8.257 12.796 15.242 1.00 0.00 H +ATOM 4379 HB2 SER A 274 -10.457 11.730 17.050 1.00 0.00 H +ATOM 4380 HB3 SER A 274 -10.684 12.759 15.620 1.00 0.00 H +ATOM 4381 HG SER A 274 -9.650 10.126 15.729 1.00 0.00 H +ATOM 4382 N PHE A 275 -8.646 13.728 18.372 1.00 0.00 N +ATOM 4383 CA PHE A 275 -8.583 14.903 19.236 1.00 0.00 C +ATOM 4384 C PHE A 275 -7.213 15.580 19.153 1.00 0.00 C +ATOM 4385 O PHE A 275 -7.114 16.808 19.223 1.00 0.00 O +ATOM 4386 CB PHE A 275 -8.899 14.533 20.689 1.00 0.00 C +ATOM 4387 CG PHE A 275 -10.365 14.574 21.025 1.00 0.00 C +ATOM 4388 CD1 PHE A 275 -11.078 15.757 20.937 1.00 0.00 C +ATOM 4389 CD2 PHE A 275 -11.023 13.433 21.444 1.00 0.00 C +ATOM 4390 CE1 PHE A 275 -12.424 15.798 21.249 1.00 0.00 C +ATOM 4391 CE2 PHE A 275 -12.366 13.471 21.760 1.00 0.00 C +ATOM 4392 CZ PHE A 275 -13.067 14.655 21.661 1.00 0.00 C +ATOM 4393 H PHE A 275 -8.619 12.812 18.800 1.00 0.00 H +ATOM 4394 HA PHE A 275 -9.323 15.628 18.895 1.00 0.00 H +ATOM 4395 HB2 PHE A 275 -8.477 13.555 20.924 1.00 0.00 H +ATOM 4396 HB3 PHE A 275 -8.409 15.254 21.346 1.00 0.00 H +ATOM 4397 HD1 PHE A 275 -10.580 16.664 20.625 1.00 0.00 H +ATOM 4398 HD2 PHE A 275 -10.486 12.506 21.556 1.00 0.00 H +ATOM 4399 HE1 PHE A 275 -12.963 16.730 21.190 1.00 0.00 H +ATOM 4400 HE2 PHE A 275 -12.859 12.575 22.102 1.00 0.00 H +ATOM 4401 HZ PHE A 275 -14.112 14.683 21.924 1.00 0.00 H +ATOM 4402 N ALA A 276 -6.160 14.781 19.003 1.00 0.00 N +ATOM 4403 CA ALA A 276 -4.803 15.319 18.917 1.00 0.00 C +ATOM 4404 C ALA A 276 -4.616 16.117 17.631 1.00 0.00 C +ATOM 4405 O ALA A 276 -4.127 17.249 17.654 1.00 0.00 O +ATOM 4406 CB ALA A 276 -3.777 14.202 19.000 1.00 0.00 C +ATOM 4407 H ALA A 276 -6.287 13.780 18.960 1.00 0.00 H +ATOM 4408 HA ALA A 276 -4.639 15.989 19.762 1.00 0.00 H +ATOM 4409 HB1 ALA A 276 -2.772 14.621 18.939 1.00 0.00 H +ATOM 4410 HB2 ALA A 276 -3.884 13.683 19.953 1.00 0.00 H +ATOM 4411 HB3 ALA A 276 -3.919 13.490 18.186 1.00 0.00 H +ATOM 4412 N LEU A 277 -5.015 15.525 16.511 1.00 0.00 N +ATOM 4413 CA LEU A 277 -4.903 16.196 15.226 1.00 0.00 C +ATOM 4414 C LEU A 277 -5.777 17.448 15.196 1.00 0.00 C +ATOM 4415 O LEU A 277 -5.402 18.453 14.598 1.00 0.00 O +ATOM 4416 CB LEU A 277 -5.283 15.249 14.090 1.00 0.00 C +ATOM 4417 CG LEU A 277 -5.097 15.787 12.671 1.00 0.00 C +ATOM 4418 CD1 LEU A 277 -3.661 16.234 12.454 1.00 0.00 C +ATOM 4419 CD2 LEU A 277 -5.494 14.733 11.647 1.00 0.00 C +ATOM 4420 H LEU A 277 -5.405 14.593 16.542 1.00 0.00 H +ATOM 4421 HA LEU A 277 -3.862 16.497 15.106 1.00 0.00 H +ATOM 4422 HB2 LEU A 277 -4.682 14.345 14.194 1.00 0.00 H +ATOM 4423 HB3 LEU A 277 -6.328 14.958 14.217 1.00 0.00 H +ATOM 4424 HG LEU A 277 -5.749 16.649 12.523 1.00 0.00 H +ATOM 4425 HD11 LEU A 277 -3.494 16.465 11.401 1.00 0.00 H +ATOM 4426 HD12 LEU A 277 -3.461 17.142 13.022 1.00 0.00 H +ATOM 4427 HD13 LEU A 277 -2.964 15.458 12.764 1.00 0.00 H +ATOM 4428 HD21 LEU A 277 -4.953 13.804 11.812 1.00 0.00 H +ATOM 4429 HD22 LEU A 277 -6.559 14.542 11.728 1.00 0.00 H +ATOM 4430 HD23 LEU A 277 -5.291 15.096 10.639 1.00 0.00 H +ATOM 4431 N TYR A 278 -6.935 17.389 15.849 1.00 0.00 N +ATOM 4432 CA TYR A 278 -7.809 18.555 15.948 1.00 0.00 C +ATOM 4433 C TYR A 278 -7.103 19.725 16.620 1.00 0.00 C +ATOM 4434 O TYR A 278 -7.097 20.837 16.095 1.00 0.00 O +ATOM 4435 CB TYR A 278 -9.091 18.219 16.718 1.00 0.00 C +ATOM 4436 CG TYR A 278 -9.838 19.442 17.229 1.00 0.00 C +ATOM 4437 CD1 TYR A 278 -10.697 20.155 16.401 1.00 0.00 C +ATOM 4438 CD2 TYR A 278 -9.681 19.883 18.540 1.00 0.00 C +ATOM 4439 CE1 TYR A 278 -11.378 21.271 16.862 1.00 0.00 C +ATOM 4440 CE2 TYR A 278 -10.355 20.999 19.010 1.00 0.00 C +ATOM 4441 CZ TYR A 278 -11.202 21.688 18.168 1.00 0.00 C +ATOM 4442 OH TYR A 278 -11.877 22.797 18.632 1.00 0.00 O +ATOM 4443 H TYR A 278 -7.215 16.535 16.311 1.00 0.00 H +ATOM 4444 HA TYR A 278 -8.086 18.887 14.953 1.00 0.00 H +ATOM 4445 HB2 TYR A 278 -9.753 17.640 16.074 1.00 0.00 H +ATOM 4446 HB3 TYR A 278 -8.848 17.591 17.572 1.00 0.00 H +ATOM 4447 HD1 TYR A 278 -10.812 19.840 15.375 1.00 0.00 H +ATOM 4448 HD2 TYR A 278 -9.036 19.339 19.215 1.00 0.00 H +ATOM 4449 HE1 TYR A 278 -12.044 21.824 16.216 1.00 0.00 H +ATOM 4450 HE2 TYR A 278 -10.228 21.326 20.028 1.00 0.00 H +ATOM 4451 HH TYR A 278 -11.671 23.005 19.548 1.00 0.00 H +ATOM 4452 N PHE A 279 -6.514 19.474 17.784 1.00 0.00 N +ATOM 4453 CA PHE A 279 -5.887 20.545 18.550 1.00 0.00 C +ATOM 4454 C PHE A 279 -4.674 21.121 17.830 1.00 0.00 C +ATOM 4455 O PHE A 279 -4.370 22.303 17.974 1.00 0.00 O +ATOM 4456 CB PHE A 279 -5.495 20.046 19.943 1.00 0.00 C +ATOM 4457 CG PHE A 279 -6.633 20.049 20.928 1.00 0.00 C +ATOM 4458 CD1 PHE A 279 -7.444 21.164 21.068 1.00 0.00 C +ATOM 4459 CD2 PHE A 279 -6.903 18.931 21.701 1.00 0.00 C +ATOM 4460 CE1 PHE A 279 -8.494 21.170 21.972 1.00 0.00 C +ATOM 4461 CE2 PHE A 279 -7.953 18.931 22.604 1.00 0.00 C +ATOM 4462 CZ PHE A 279 -8.750 20.051 22.737 1.00 0.00 C +ATOM 4463 H PHE A 279 -6.545 18.544 18.180 1.00 0.00 H +ATOM 4464 HA PHE A 279 -6.605 21.358 18.637 1.00 0.00 H +ATOM 4465 HB2 PHE A 279 -5.054 19.050 19.867 1.00 0.00 H +ATOM 4466 HB3 PHE A 279 -4.730 20.713 20.342 1.00 0.00 H +ATOM 4467 HD1 PHE A 279 -7.242 22.065 20.509 1.00 0.00 H +ATOM 4468 HD2 PHE A 279 -6.289 18.047 21.605 1.00 0.00 H +ATOM 4469 HE1 PHE A 279 -9.105 22.053 22.086 1.00 0.00 H +ATOM 4470 HE2 PHE A 279 -8.143 18.057 23.211 1.00 0.00 H +ATOM 4471 HZ PHE A 279 -9.558 20.064 23.453 1.00 0.00 H +ATOM 4472 N LEU A 280 -3.995 20.289 17.045 1.00 0.00 N +ATOM 4473 CA LEU A 280 -2.800 20.724 16.329 1.00 0.00 C +ATOM 4474 C LEU A 280 -3.133 21.735 15.239 1.00 0.00 C +ATOM 4475 O LEU A 280 -2.391 22.692 15.034 1.00 0.00 O +ATOM 4476 CB LEU A 280 -2.062 19.526 15.723 1.00 0.00 C +ATOM 4477 CG LEU A 280 -1.291 18.609 16.680 1.00 0.00 C +ATOM 4478 CD1 LEU A 280 -0.488 17.576 15.908 1.00 0.00 C +ATOM 4479 CD2 LEU A 280 -0.381 19.409 17.595 1.00 0.00 C +ATOM 4480 H LEU A 280 -4.281 19.322 16.967 1.00 0.00 H +ATOM 4481 HA LEU A 280 -2.140 21.233 17.031 1.00 0.00 H +ATOM 4482 HB2 LEU A 280 -2.775 18.921 15.162 1.00 0.00 H +ATOM 4483 HB3 LEU A 280 -1.346 19.911 15.001 1.00 0.00 H +ATOM 4484 HG LEU A 280 -1.978 18.076 17.319 1.00 0.00 H +ATOM 4485 HD11 LEU A 280 -0.003 16.888 16.600 1.00 0.00 H +ATOM 4486 HD12 LEU A 280 -1.151 17.009 15.254 1.00 0.00 H +ATOM 4487 HD13 LEU A 280 0.276 18.071 15.309 1.00 0.00 H +ATOM 4488 HD21 LEU A 280 0.346 18.759 18.080 1.00 0.00 H +ATOM 4489 HD22 LEU A 280 0.153 20.167 17.029 1.00 0.00 H +ATOM 4490 HD23 LEU A 280 -0.975 19.891 18.372 1.00 0.00 H +ATOM 4491 N VAL A 281 -4.246 21.537 14.539 1.00 0.00 N +ATOM 4492 CA VAL A 281 -4.604 22.451 13.456 1.00 0.00 C +ATOM 4493 C VAL A 281 -5.267 23.721 13.989 1.00 0.00 C +ATOM 4494 O VAL A 281 -5.451 24.686 13.249 1.00 0.00 O +ATOM 4495 CB VAL A 281 -5.543 21.789 12.419 1.00 0.00 C +ATOM 4496 CG1 VAL A 281 -4.975 20.456 11.953 1.00 0.00 C +ATOM 4497 CG2 VAL A 281 -6.945 21.622 12.983 1.00 0.00 C +ATOM 4498 H VAL A 281 -4.832 20.732 14.719 1.00 0.00 H +ATOM 4499 HA VAL A 281 -3.695 22.744 12.928 1.00 0.00 H +ATOM 4500 HB VAL A 281 -5.602 22.451 11.554 1.00 0.00 H +ATOM 4501 HG11 VAL A 281 -3.908 20.553 11.746 1.00 0.00 H +ATOM 4502 HG12 VAL A 281 -5.127 19.677 12.678 1.00 0.00 H +ATOM 4503 HG13 VAL A 281 -5.475 20.161 11.030 1.00 0.00 H +ATOM 4504 HG21 VAL A 281 -6.946 20.856 13.751 1.00 0.00 H +ATOM 4505 HG22 VAL A 281 -7.378 22.553 13.347 1.00 0.00 H +ATOM 4506 HG23 VAL A 281 -7.592 21.264 12.181 1.00 0.00 H +ATOM 4507 N LYS A 282 -5.618 23.713 15.273 1.00 0.00 N +ATOM 4508 CA LYS A 282 -6.196 24.884 15.929 1.00 0.00 C +ATOM 4509 C LYS A 282 -5.122 25.667 16.676 1.00 0.00 C +ATOM 4510 O LYS A 282 -5.354 26.791 17.125 1.00 0.00 O +ATOM 4511 CB LYS A 282 -7.311 24.474 16.897 1.00 0.00 C +ATOM 4512 CG LYS A 282 -8.552 23.898 16.235 1.00 0.00 C +ATOM 4513 CD LYS A 282 -9.261 24.930 15.374 1.00 0.00 C +ATOM 4514 CE LYS A 282 -10.532 24.356 14.763 1.00 0.00 C +ATOM 4515 NZ LYS A 282 -11.143 25.283 13.763 1.00 0.00 N +ATOM 4516 H LYS A 282 -5.474 22.879 15.825 1.00 0.00 H +ATOM 4517 HA LYS A 282 -6.604 25.565 15.184 1.00 0.00 H +ATOM 4518 HB2 LYS A 282 -6.915 23.731 17.591 1.00 0.00 H +ATOM 4519 HB3 LYS A 282 -7.612 25.342 17.485 1.00 0.00 H +ATOM 4520 HG2 LYS A 282 -8.285 23.042 15.618 1.00 0.00 H +ATOM 4521 HG3 LYS A 282 -9.234 23.560 17.016 1.00 0.00 H +ATOM 4522 HD2 LYS A 282 -9.515 25.803 15.976 1.00 0.00 H +ATOM 4523 HD3 LYS A 282 -8.611 25.235 14.555 1.00 0.00 H +ATOM 4524 HE2 LYS A 282 -10.279 23.424 14.255 1.00 0.00 H +ATOM 4525 HE3 LYS A 282 -11.254 24.137 15.552 1.00 0.00 H +ATOM 4526 HZ1 LYS A 282 -10.443 25.594 13.106 1.00 0.00 H +ATOM 4527 HZ2 LYS A 282 -11.875 24.805 13.256 1.00 0.00 H +ATOM 4528 HZ3 LYS A 282 -11.534 26.090 14.225 1.00 0.00 H +ATOM 4529 N ASN A 283 -3.952 25.051 16.816 1.00 0.00 N +ATOM 4530 CA ASN A 283 -2.798 25.680 17.449 1.00 0.00 C +ATOM 4531 C ASN A 283 -1.545 25.405 16.621 1.00 0.00 C +ATOM 4532 O ASN A 283 -0.717 24.581 17.005 1.00 0.00 O +ATOM 4533 CB ASN A 283 -2.607 25.170 18.885 1.00 0.00 C +ATOM 4534 CG ASN A 283 -3.856 25.335 19.749 1.00 0.00 C +ATOM 4535 ND2 ASN A 283 -4.714 24.319 19.756 1.00 0.00 N +ATOM 4536 OD1 ASN A 283 -4.029 26.353 20.421 1.00 0.00 O +ATOM 4537 H ASN A 283 -3.837 24.118 16.447 1.00 0.00 H +ATOM 4538 HA ASN A 283 -2.947 26.759 17.512 1.00 0.00 H +ATOM 4539 HB2 ASN A 283 -2.346 24.111 18.870 1.00 0.00 H +ATOM 4540 HB3 ASN A 283 -1.789 25.719 19.352 1.00 0.00 H +ATOM 4541 HD21 ASN A 283 -4.510 23.487 19.232 1.00 0.00 H +ATOM 4542 HD22 ASN A 283 -5.539 24.379 20.331 1.00 0.00 H +ATOM 4543 N PRO A 284 -1.406 26.092 15.475 1.00 0.00 N +ATOM 4544 CA PRO A 284 -0.371 25.794 14.473 1.00 0.00 C +ATOM 4545 C PRO A 284 1.066 25.919 14.984 1.00 0.00 C +ATOM 4546 O PRO A 284 1.952 25.230 14.480 1.00 0.00 O +ATOM 4547 CB PRO A 284 -0.640 26.832 13.376 1.00 0.00 C +ATOM 4548 CG PRO A 284 -2.070 27.211 13.555 1.00 0.00 C +ATOM 4549 CD PRO A 284 -2.294 27.180 15.034 1.00 0.00 C +ATOM 4550 HA PRO A 284 -0.568 24.806 14.068 1.00 0.00 H +ATOM 4551 HB2 PRO A 284 -0.018 27.716 13.530 1.00 0.00 H +ATOM 4552 HB3 PRO A 284 -0.458 26.417 12.384 1.00 0.00 H +ATOM 4553 HG2 PRO A 284 -2.280 28.197 13.140 1.00 0.00 H +ATOM 4554 HG3 PRO A 284 -2.706 26.462 13.079 1.00 0.00 H +ATOM 4555 HD2 PRO A 284 -1.976 28.121 15.485 1.00 0.00 H +ATOM 4556 HD3 PRO A 284 -3.346 26.993 15.230 1.00 0.00 H +ATOM 4557 N HIP A 285 1.298 26.784 15.963 1.00 0.00 N +ATOM 4558 CA HIP A 285 2.638 26.929 16.515 1.00 0.00 C +ATOM 4559 C HIP A 285 2.992 25.694 17.341 1.00 0.00 C +ATOM 4560 O HIP A 285 4.163 25.337 17.476 1.00 0.00 O +ATOM 4561 CB HIP A 285 2.743 28.213 17.345 1.00 0.00 C +ATOM 4562 CG HIP A 285 2.941 29.449 16.517 1.00 0.00 C +ATOM 4563 CD2 HIP A 285 3.862 29.749 15.570 1.00 0.00 C +ATOM 4564 ND1 HIP A 285 2.131 30.559 16.627 1.00 0.00 N +ATOM 4565 CE1 HIP A 285 2.541 31.487 15.780 1.00 0.00 C +ATOM 4566 NE2 HIP A 285 3.592 31.023 15.128 1.00 0.00 N +ATOM 4567 H HIP A 285 0.545 27.337 16.344 1.00 0.00 H +ATOM 4568 HA HIP A 285 3.360 26.988 15.698 1.00 0.00 H +ATOM 4569 HB2 HIP A 285 1.860 28.319 17.978 1.00 0.00 H +ATOM 4570 HB3 HIP A 285 3.610 28.129 18.003 1.00 0.00 H +ATOM 4571 HD1 HIP A 285 1.354 30.655 17.267 1.00 0.00 H +ATOM 4572 HD2 HIP A 285 4.664 29.107 15.233 1.00 0.00 H +ATOM 4573 HE1 HIP A 285 2.100 32.468 15.654 1.00 0.00 H +ATOM 4574 HE2 HIP A 285 4.119 31.521 14.422 1.00 0.00 H +ATOM 4575 N VAL A 286 1.969 25.036 17.878 1.00 0.00 N +ATOM 4576 CA VAL A 286 2.143 23.756 18.560 1.00 0.00 C +ATOM 4577 C VAL A 286 2.378 22.658 17.526 1.00 0.00 C +ATOM 4578 O VAL A 286 3.186 21.746 17.723 1.00 0.00 O +ATOM 4579 CB VAL A 286 0.912 23.406 19.424 1.00 0.00 C +ATOM 4580 CG1 VAL A 286 1.053 22.017 20.038 1.00 0.00 C +ATOM 4581 CG2 VAL A 286 0.696 24.465 20.497 1.00 0.00 C +ATOM 4582 H VAL A 286 1.027 25.371 17.741 1.00 0.00 H +ATOM 4583 HA VAL A 286 3.018 23.809 19.211 1.00 0.00 H +ATOM 4584 HB VAL A 286 0.016 23.357 18.822 1.00 0.00 H +ATOM 4585 HG11 VAL A 286 0.389 21.947 20.890 1.00 0.00 H +ATOM 4586 HG12 VAL A 286 0.793 21.251 19.311 1.00 0.00 H +ATOM 4587 HG13 VAL A 286 2.069 21.852 20.371 1.00 0.00 H +ATOM 4588 HG21 VAL A 286 -0.182 24.215 21.093 1.00 0.00 H +ATOM 4589 HG22 VAL A 286 1.564 24.510 21.155 1.00 0.00 H +ATOM 4590 HG23 VAL A 286 0.537 25.444 20.048 1.00 0.00 H +ATOM 4591 N LEU A 287 1.659 22.768 16.415 1.00 0.00 N +ATOM 4592 CA LEU A 287 1.790 21.847 15.300 1.00 0.00 C +ATOM 4593 C LEU A 287 3.185 21.932 14.688 1.00 0.00 C +ATOM 4594 O LEU A 287 3.776 20.915 14.324 1.00 0.00 O +ATOM 4595 CB LEU A 287 0.705 22.147 14.258 1.00 0.00 C +ATOM 4596 CG LEU A 287 0.739 21.557 12.846 1.00 0.00 C +ATOM 4597 CD1 LEU A 287 1.021 20.075 12.863 1.00 0.00 C +ATOM 4598 CD2 LEU A 287 -0.594 21.823 12.160 1.00 0.00 C +ATOM 4599 H LEU A 287 0.990 23.520 16.331 1.00 0.00 H +ATOM 4600 HA LEU A 287 1.655 20.827 15.658 1.00 0.00 H +ATOM 4601 HB2 LEU A 287 -0.215 21.824 14.725 1.00 0.00 H +ATOM 4602 HB3 LEU A 287 0.651 23.214 14.129 1.00 0.00 H +ATOM 4603 HG LEU A 287 1.532 22.051 12.283 1.00 0.00 H +ATOM 4604 HD11 LEU A 287 0.171 19.538 13.282 1.00 0.00 H +ATOM 4605 HD12 LEU A 287 1.171 19.732 11.839 1.00 0.00 H +ATOM 4606 HD13 LEU A 287 1.900 19.812 13.435 1.00 0.00 H +ATOM 4607 HD21 LEU A 287 -0.561 21.451 11.135 1.00 0.00 H +ATOM 4608 HD22 LEU A 287 -1.403 21.320 12.690 1.00 0.00 H +ATOM 4609 HD23 LEU A 287 -0.796 22.895 12.137 1.00 0.00 H +ATOM 4610 N GLN A 288 3.710 23.150 14.595 1.00 0.00 N +ATOM 4611 CA GLN A 288 5.039 23.394 14.034 1.00 0.00 C +ATOM 4612 C GLN A 288 6.118 22.722 14.877 1.00 0.00 C +ATOM 4613 O GLN A 288 6.945 21.962 14.365 1.00 0.00 O +ATOM 4614 CB GLN A 288 5.294 24.904 13.936 1.00 0.00 C +ATOM 4615 CG GLN A 288 6.538 25.315 13.156 1.00 0.00 C +ATOM 4616 CD GLN A 288 6.663 26.828 13.014 1.00 0.00 C +ATOM 4617 NE2 GLN A 288 7.383 27.269 11.989 1.00 0.00 N +ATOM 4618 OE1 GLN A 288 6.109 27.587 13.810 1.00 0.00 O +ATOM 4619 H GLN A 288 3.181 23.943 14.921 1.00 0.00 H +ATOM 4620 HA GLN A 288 5.069 22.973 13.028 1.00 0.00 H +ATOM 4621 HB2 GLN A 288 4.437 25.353 13.432 1.00 0.00 H +ATOM 4622 HB3 GLN A 288 5.344 25.327 14.940 1.00 0.00 H +ATOM 4623 HG2 GLN A 288 7.417 24.939 13.674 1.00 0.00 H +ATOM 4624 HG3 GLN A 288 6.501 24.861 12.165 1.00 0.00 H +ATOM 4625 HE21 GLN A 288 7.850 26.607 11.387 1.00 0.00 H +ATOM 4626 HE22 GLN A 288 7.527 28.259 11.872 1.00 0.00 H +ATOM 4627 N LYS A 289 6.090 23.009 16.175 1.00 0.00 N +ATOM 4628 CA LYS A 289 7.055 22.472 17.129 1.00 0.00 C +ATOM 4629 C LYS A 289 7.051 20.944 17.118 1.00 0.00 C +ATOM 4630 O LYS A 289 8.102 20.305 17.194 1.00 0.00 O +ATOM 4631 CB LYS A 289 6.744 23.003 18.529 1.00 0.00 C +ATOM 4632 CG LYS A 289 7.758 22.661 19.600 1.00 0.00 C +ATOM 4633 CD LYS A 289 7.365 23.332 20.908 1.00 0.00 C +ATOM 4634 CE LYS A 289 8.367 23.059 22.014 1.00 0.00 C +ATOM 4635 NZ LYS A 289 7.957 23.732 23.278 1.00 0.00 N +ATOM 4636 H LYS A 289 5.386 23.645 16.524 1.00 0.00 H +ATOM 4637 HA LYS A 289 8.050 22.815 16.838 1.00 0.00 H +ATOM 4638 HB2 LYS A 289 6.679 24.091 18.461 1.00 0.00 H +ATOM 4639 HB3 LYS A 289 5.764 22.634 18.838 1.00 0.00 H +ATOM 4640 HG2 LYS A 289 7.794 21.581 19.746 1.00 0.00 H +ATOM 4641 HG3 LYS A 289 8.744 23.013 19.292 1.00 0.00 H +ATOM 4642 HD2 LYS A 289 7.320 24.411 20.748 1.00 0.00 H +ATOM 4643 HD3 LYS A 289 6.383 23.003 21.219 1.00 0.00 H +ATOM 4644 HE2 LYS A 289 8.424 21.982 22.181 1.00 0.00 H +ATOM 4645 HE3 LYS A 289 9.349 23.422 21.708 1.00 0.00 H +ATOM 4646 HZ1 LYS A 289 8.618 23.524 24.013 1.00 0.00 H +ATOM 4647 HZ2 LYS A 289 7.919 24.731 23.138 1.00 0.00 H +ATOM 4648 HZ3 LYS A 289 7.037 23.413 23.558 1.00 0.00 H +ATOM 4649 N ALA A 290 5.857 20.371 17.008 1.00 0.00 N +ATOM 4650 CA ALA A 290 5.689 18.925 16.946 1.00 0.00 C +ATOM 4651 C ALA A 290 6.198 18.366 15.623 1.00 0.00 C +ATOM 4652 O ALA A 290 6.867 17.333 15.596 1.00 0.00 O +ATOM 4653 CB ALA A 290 4.237 18.563 17.147 1.00 0.00 C +ATOM 4654 H ALA A 290 5.028 20.948 16.965 1.00 0.00 H +ATOM 4655 HA ALA A 290 6.279 18.463 17.732 1.00 0.00 H +ATOM 4656 HB1 ALA A 290 4.124 17.479 17.131 1.00 0.00 H +ATOM 4657 HB2 ALA A 290 3.888 18.928 18.110 1.00 0.00 H +ATOM 4658 HB3 ALA A 290 3.624 19.003 16.360 1.00 0.00 H +ATOM 4659 N ALA A 291 5.877 19.052 14.529 1.00 0.00 N +ATOM 4660 CA ALA A 291 6.322 18.631 13.203 1.00 0.00 C +ATOM 4661 C ALA A 291 7.836 18.723 13.093 1.00 0.00 C +ATOM 4662 O ALA A 291 8.475 17.877 12.463 1.00 0.00 O +ATOM 4663 CB ALA A 291 5.659 19.468 12.123 1.00 0.00 C +ATOM 4664 H ALA A 291 5.333 19.899 14.604 1.00 0.00 H +ATOM 4665 HA ALA A 291 6.061 17.589 13.070 1.00 0.00 H +ATOM 4666 HB1 ALA A 291 5.997 19.131 11.143 1.00 0.00 H +ATOM 4667 HB2 ALA A 291 4.576 19.350 12.178 1.00 0.00 H +ATOM 4668 HB3 ALA A 291 5.915 20.521 12.247 1.00 0.00 H +ATOM 4669 N GLU A 292 8.400 19.756 13.717 1.00 0.00 N +ATOM 4670 CA GLU A 292 9.850 19.949 13.752 1.00 0.00 C +ATOM 4671 C GLU A 292 10.551 18.797 14.478 1.00 0.00 C +ATOM 4672 O GLU A 292 11.574 18.297 14.011 1.00 0.00 O +ATOM 4673 CB GLU A 292 10.194 21.287 14.413 1.00 0.00 C +ATOM 4674 CG GLU A 292 10.515 22.399 13.414 1.00 0.00 C +ATOM 4675 CD GLU A 292 10.411 23.797 14.010 1.00 0.00 C +ATOM 4676 OE1 GLU A 292 10.843 23.991 15.166 1.00 0.00 O +ATOM 4677 OE2 GLU A 292 9.891 24.702 13.317 1.00 0.00 O +ATOM 4678 H GLU A 292 7.823 20.405 14.227 1.00 0.00 H +ATOM 4679 HA GLU A 292 10.224 19.961 12.727 1.00 0.00 H +ATOM 4680 HB2 GLU A 292 9.379 21.606 15.061 1.00 0.00 H +ATOM 4681 HB3 GLU A 292 11.072 21.163 15.049 1.00 0.00 H +ATOM 4682 HG2 GLU A 292 11.519 22.246 13.016 1.00 0.00 H +ATOM 4683 HG3 GLU A 292 9.809 22.330 12.584 1.00 0.00 H +ATOM 4684 N GLU A 293 9.995 18.372 15.610 1.00 0.00 N +ATOM 4685 CA GLU A 293 10.527 17.211 16.313 1.00 0.00 C +ATOM 4686 C GLU A 293 10.369 15.950 15.465 1.00 0.00 C +ATOM 4687 O GLU A 293 11.248 15.083 15.455 1.00 0.00 O +ATOM 4688 CB GLU A 293 9.841 17.022 17.671 1.00 0.00 C +ATOM 4689 CG GLU A 293 10.430 15.872 18.491 1.00 0.00 C +ATOM 4690 CD GLU A 293 9.674 15.598 19.781 1.00 0.00 C +ATOM 4691 OE1 GLU A 293 8.449 15.375 19.718 1.00 0.00 O +ATOM 4692 OE2 GLU A 293 10.307 15.604 20.860 1.00 0.00 O +ATOM 4693 H GLU A 293 9.154 18.812 15.960 1.00 0.00 H +ATOM 4694 HA GLU A 293 11.589 17.370 16.488 1.00 0.00 H +ATOM 4695 HB2 GLU A 293 9.935 17.941 18.250 1.00 0.00 H +ATOM 4696 HB3 GLU A 293 8.780 16.832 17.509 1.00 0.00 H +ATOM 4697 HG2 GLU A 293 10.403 14.951 17.910 1.00 0.00 H +ATOM 4698 HG3 GLU A 293 11.474 16.093 18.717 1.00 0.00 H +ATOM 4699 N ALA A 294 9.250 15.851 14.752 1.00 0.00 N +ATOM 4700 CA ALA A 294 8.987 14.691 13.905 1.00 0.00 C +ATOM 4701 C ALA A 294 10.050 14.570 12.817 1.00 0.00 C +ATOM 4702 O ALA A 294 10.621 13.498 12.606 1.00 0.00 O +ATOM 4703 CB ALA A 294 7.601 14.783 13.288 1.00 0.00 C +ATOM 4704 H ALA A 294 8.555 16.584 14.796 1.00 0.00 H +ATOM 4705 HA ALA A 294 9.024 13.796 14.528 1.00 0.00 H +ATOM 4706 HB1 ALA A 294 7.383 13.862 12.747 1.00 0.00 H +ATOM 4707 HB2 ALA A 294 6.858 14.908 14.077 1.00 0.00 H +ATOM 4708 HB3 ALA A 294 7.532 15.611 12.589 1.00 0.00 H +ATOM 4709 N ALA A 295 10.312 15.686 12.144 1.00 0.00 N +ATOM 4710 CA ALA A 295 11.325 15.759 11.100 1.00 0.00 C +ATOM 4711 C ALA A 295 12.721 15.475 11.646 1.00 0.00 C +ATOM 4712 O ALA A 295 13.519 14.778 11.018 1.00 0.00 O +ATOM 4713 CB ALA A 295 11.288 17.126 10.439 1.00 0.00 C +ATOM 4714 H ALA A 295 9.809 16.531 12.376 1.00 0.00 H +ATOM 4715 HA ALA A 295 11.094 15.008 10.343 1.00 0.00 H +ATOM 4716 HB1 ALA A 295 10.291 17.313 10.036 1.00 0.00 H +ATOM 4717 HB2 ALA A 295 11.532 17.905 11.164 1.00 0.00 H +ATOM 4718 HB3 ALA A 295 12.010 17.158 9.622 1.00 0.00 H +ATOM 4719 N ARG A 296 13.001 16.019 12.826 1.00 0.00 N +ATOM 4720 CA ARG A 296 14.312 15.899 13.453 1.00 0.00 C +ATOM 4721 C ARG A 296 14.655 14.463 13.854 1.00 0.00 C +ATOM 4722 O ARG A 296 15.804 14.040 13.741 1.00 0.00 O +ATOM 4723 CB ARG A 296 14.378 16.825 14.674 1.00 0.00 C +ATOM 4724 CG ARG A 296 15.547 16.586 15.618 1.00 0.00 C +ATOM 4725 CD ARG A 296 15.758 17.788 16.527 1.00 0.00 C +ATOM 4726 NE ARG A 296 14.500 18.336 17.033 1.00 0.00 N +ATOM 4727 CZ ARG A 296 13.979 18.051 18.225 1.00 0.00 C +ATOM 4728 NH1 ARG A 296 14.605 17.217 19.047 1.00 0.00 N +ATOM 4729 NH2 ARG A 296 12.828 18.602 18.596 1.00 0.00 N +ATOM 4730 H ARG A 296 12.299 16.576 13.294 1.00 0.00 H +ATOM 4731 HA ARG A 296 15.069 16.226 12.739 1.00 0.00 H +ATOM 4732 HB2 ARG A 296 14.416 17.850 14.301 1.00 0.00 H +ATOM 4733 HB3 ARG A 296 13.457 16.701 15.244 1.00 0.00 H +ATOM 4734 HG2 ARG A 296 15.346 15.704 16.229 1.00 0.00 H +ATOM 4735 HG3 ARG A 296 16.462 16.424 15.046 1.00 0.00 H +ATOM 4736 HD2 ARG A 296 16.439 17.522 17.335 1.00 0.00 H +ATOM 4737 HD3 ARG A 296 16.242 18.570 15.941 1.00 0.00 H +ATOM 4738 HE ARG A 296 13.989 18.959 16.424 1.00 0.00 H +ATOM 4739 HH11 ARG A 296 14.196 16.984 19.939 1.00 0.00 H +ATOM 4740 HH12 ARG A 296 15.463 16.776 18.754 1.00 0.00 H +ATOM 4741 HH21 ARG A 296 12.423 18.366 19.489 1.00 0.00 H +ATOM 4742 HH22 ARG A 296 12.338 19.224 17.970 1.00 0.00 H +ATOM 4743 N VAL A 297 13.655 13.711 14.306 1.00 0.00 N +ATOM 4744 CA VAL A 297 13.891 12.377 14.855 1.00 0.00 C +ATOM 4745 C VAL A 297 13.718 11.249 13.837 1.00 0.00 C +ATOM 4746 O VAL A 297 14.559 10.354 13.743 1.00 0.00 O +ATOM 4747 CB VAL A 297 12.956 12.100 16.044 1.00 0.00 C +ATOM 4748 CG1 VAL A 297 13.155 10.678 16.561 1.00 0.00 C +ATOM 4749 CG2 VAL A 297 13.187 13.124 17.148 1.00 0.00 C +ATOM 4750 H VAL A 297 12.725 14.103 14.367 1.00 0.00 H +ATOM 4751 HA VAL A 297 14.913 12.322 15.232 1.00 0.00 H +ATOM 4752 HB VAL A 297 11.926 12.200 15.703 1.00 0.00 H +ATOM 4753 HG11 VAL A 297 12.581 10.549 17.478 1.00 0.00 H +ATOM 4754 HG12 VAL A 297 12.790 9.941 15.846 1.00 0.00 H +ATOM 4755 HG13 VAL A 297 14.209 10.495 16.775 1.00 0.00 H +ATOM 4756 HG21 VAL A 297 12.482 12.958 17.962 1.00 0.00 H +ATOM 4757 HG22 VAL A 297 14.199 13.015 17.540 1.00 0.00 H +ATOM 4758 HG23 VAL A 297 13.068 14.143 16.792 1.00 0.00 H +ATOM 4759 N LEU A 298 12.624 11.292 13.085 1.00 0.00 N +ATOM 4760 CA LEU A 298 12.307 10.231 12.135 1.00 0.00 C +ATOM 4761 C LEU A 298 13.080 10.400 10.829 1.00 0.00 C +ATOM 4762 O LEU A 298 12.579 10.987 9.867 1.00 0.00 O +ATOM 4763 CB LEU A 298 10.802 10.198 11.869 1.00 0.00 C +ATOM 4764 CG LEU A 298 9.937 9.981 13.113 1.00 0.00 C +ATOM 4765 CD1 LEU A 298 8.460 10.119 12.776 1.00 0.00 C +ATOM 4766 CD2 LEU A 298 10.225 8.618 13.728 1.00 0.00 C +ATOM 4767 H LEU A 298 11.980 12.066 13.171 1.00 0.00 H +ATOM 4768 HA LEU A 298 12.595 9.271 12.565 1.00 0.00 H +ATOM 4769 HB2 LEU A 298 10.516 11.154 11.432 1.00 0.00 H +ATOM 4770 HB3 LEU A 298 10.586 9.413 11.142 1.00 0.00 H +ATOM 4771 HG LEU A 298 10.166 10.746 13.854 1.00 0.00 H +ATOM 4772 HD11 LEU A 298 7.860 9.986 13.676 1.00 0.00 H +ATOM 4773 HD12 LEU A 298 8.260 11.112 12.372 1.00 0.00 H +ATOM 4774 HD13 LEU A 298 8.173 9.368 12.040 1.00 0.00 H +ATOM 4775 HD21 LEU A 298 9.484 8.381 14.492 1.00 0.00 H +ATOM 4776 HD22 LEU A 298 10.217 7.854 12.955 1.00 0.00 H +ATOM 4777 HD23 LEU A 298 11.205 8.639 14.198 1.00 0.00 H +ATOM 4778 N VAL A 299 14.300 9.870 10.808 1.00 0.00 N +ATOM 4779 CA VAL A 299 15.231 10.081 9.702 1.00 0.00 C +ATOM 4780 C VAL A 299 15.290 8.903 8.731 1.00 0.00 C +ATOM 4781 O VAL A 299 15.734 9.055 7.594 1.00 0.00 O +ATOM 4782 CB VAL A 299 16.657 10.355 10.228 1.00 0.00 C +ATOM 4783 CG1 VAL A 299 16.692 11.651 11.030 1.00 0.00 C +ATOM 4784 CG2 VAL A 299 17.149 9.186 11.069 1.00 0.00 C +ATOM 4785 H VAL A 299 14.655 9.427 11.644 1.00 0.00 H +ATOM 4786 HA VAL A 299 14.922 10.957 9.130 1.00 0.00 H +ATOM 4787 HB VAL A 299 17.327 10.472 9.375 1.00 0.00 H +ATOM 4788 HG11 VAL A 299 17.717 11.865 11.333 1.00 0.00 H +ATOM 4789 HG12 VAL A 299 16.333 12.476 10.414 1.00 0.00 H +ATOM 4790 HG13 VAL A 299 16.074 11.580 11.924 1.00 0.00 H +ATOM 4791 HG21 VAL A 299 18.192 9.360 11.335 1.00 0.00 H +ATOM 4792 HG22 VAL A 299 16.582 9.117 11.992 1.00 0.00 H +ATOM 4793 HG23 VAL A 299 17.106 8.244 10.525 1.00 0.00 H +ATOM 4794 N ASP A 300 14.851 7.733 9.184 1.00 0.00 N +ATOM 4795 CA ASP A 300 14.806 6.542 8.340 1.00 0.00 C +ATOM 4796 C ASP A 300 13.466 6.469 7.606 1.00 0.00 C +ATOM 4797 O ASP A 300 12.503 7.115 8.021 1.00 0.00 O +ATOM 4798 CB ASP A 300 15.033 5.281 9.180 1.00 0.00 C +ATOM 4799 CG ASP A 300 16.459 5.163 9.681 1.00 0.00 C +ATOM 4800 OD1 ASP A 300 17.342 5.858 9.137 1.00 0.00 O +ATOM 4801 OD2 ASP A 300 16.696 4.368 10.615 1.00 0.00 O +ATOM 4802 H ASP A 300 14.497 7.660 10.125 1.00 0.00 H +ATOM 4803 HA ASP A 300 15.606 6.606 7.604 1.00 0.00 H +ATOM 4804 HB2 ASP A 300 14.352 5.295 10.033 1.00 0.00 H +ATOM 4805 HB3 ASP A 300 14.807 4.390 8.596 1.00 0.00 H +ATOM 4806 N PRO A 301 13.407 5.698 6.502 1.00 0.00 N +ATOM 4807 CA PRO A 301 12.177 5.512 5.717 1.00 0.00 C +ATOM 4808 C PRO A 301 10.950 5.143 6.556 1.00 0.00 C +ATOM 4809 O PRO A 301 9.872 5.695 6.328 1.00 0.00 O +ATOM 4810 CB PRO A 301 12.548 4.370 4.773 1.00 0.00 C +ATOM 4811 CG PRO A 301 14.001 4.556 4.546 1.00 0.00 C +ATOM 4812 CD PRO A 301 14.563 5.051 5.852 1.00 0.00 C +ATOM 4813 HA PRO A 301 11.979 6.418 5.142 1.00 0.00 H +ATOM 4814 HB2 PRO A 301 12.370 3.398 5.235 1.00 0.00 H +ATOM 4815 HB3 PRO A 301 12.016 4.467 3.832 1.00 0.00 H +ATOM 4816 HG2 PRO A 301 14.479 3.626 4.235 1.00 0.00 H +ATOM 4817 HG3 PRO A 301 14.149 5.322 3.782 1.00 0.00 H +ATOM 4818 HD2 PRO A 301 14.907 4.203 6.443 1.00 0.00 H +ATOM 4819 HD3 PRO A 301 15.375 5.755 5.667 1.00 0.00 H +ATOM 4820 N VAL A 302 11.118 4.216 7.498 1.00 0.00 N +ATOM 4821 CA VAL A 302 10.077 3.883 8.471 1.00 0.00 C +ATOM 4822 C VAL A 302 10.644 3.962 9.888 1.00 0.00 C +ATOM 4823 O VAL A 302 11.812 3.643 10.108 1.00 0.00 O +ATOM 4824 CB VAL A 302 9.484 2.474 8.232 1.00 0.00 C +ATOM 4825 CG1 VAL A 302 8.606 2.465 6.989 1.00 0.00 C +ATOM 4826 CG2 VAL A 302 10.588 1.435 8.125 1.00 0.00 C +ATOM 4827 H VAL A 302 12.031 3.803 7.631 1.00 0.00 H +ATOM 4828 HA VAL A 302 9.274 4.600 8.352 1.00 0.00 H +ATOM 4829 HB VAL A 302 8.857 2.227 9.086 1.00 0.00 H +ATOM 4830 HG11 VAL A 302 7.856 3.253 7.059 1.00 0.00 H +ATOM 4831 HG12 VAL A 302 9.205 2.613 6.090 1.00 0.00 H +ATOM 4832 HG13 VAL A 302 8.083 1.512 6.924 1.00 0.00 H +ATOM 4833 HG21 VAL A 302 10.133 0.444 8.063 1.00 0.00 H +ATOM 4834 HG22 VAL A 302 11.184 1.588 7.223 1.00 0.00 H +ATOM 4835 HG23 VAL A 302 11.240 1.445 8.999 1.00 0.00 H +ATOM 4836 N PRO A 303 9.819 4.389 10.856 1.00 0.00 N +ATOM 4837 CA PRO A 303 10.303 4.574 12.230 1.00 0.00 C +ATOM 4838 C PRO A 303 10.733 3.276 12.914 1.00 0.00 C +ATOM 4839 O PRO A 303 10.123 2.227 12.709 1.00 0.00 O +ATOM 4840 CB PRO A 303 9.092 5.184 12.949 1.00 0.00 C +ATOM 4841 CG PRO A 303 8.261 5.780 11.858 1.00 0.00 C +ATOM 4842 CD PRO A 303 8.428 4.844 10.701 1.00 0.00 C +ATOM 4843 HA PRO A 303 11.122 5.294 12.223 1.00 0.00 H +ATOM 4844 HB2 PRO A 303 8.515 4.393 13.431 1.00 0.00 H +ATOM 4845 HB3 PRO A 303 9.388 5.915 13.698 1.00 0.00 H +ATOM 4846 HG2 PRO A 303 7.220 5.878 12.146 1.00 0.00 H +ATOM 4847 HG3 PRO A 303 8.659 6.758 11.586 1.00 0.00 H +ATOM 4848 HD2 PRO A 303 7.747 3.997 10.794 1.00 0.00 H +ATOM 4849 HD3 PRO A 303 8.241 5.399 9.785 1.00 0.00 H +ATOM 4850 N SER A 304 11.791 3.358 13.714 1.00 0.00 N +ATOM 4851 CA SER A 304 12.219 2.236 14.540 1.00 0.00 C +ATOM 4852 C SER A 304 11.564 2.359 15.909 1.00 0.00 C +ATOM 4853 O SER A 304 11.015 3.411 16.244 1.00 0.00 O +ATOM 4854 CB SER A 304 13.742 2.200 14.671 1.00 0.00 C +ATOM 4855 OG SER A 304 14.218 3.347 15.355 1.00 0.00 O +ATOM 4856 H SER A 304 12.279 4.238 13.805 1.00 0.00 H +ATOM 4857 HA SER A 304 11.907 1.296 14.084 1.00 0.00 H +ATOM 4858 HB2 SER A 304 14.034 1.310 15.228 1.00 0.00 H +ATOM 4859 HB3 SER A 304 14.194 2.156 13.679 1.00 0.00 H +ATOM 4860 HG SER A 304 14.232 4.075 14.725 1.00 0.00 H +ATOM 4861 N TYR A 305 11.616 1.289 16.695 1.00 0.00 N +ATOM 4862 CA TYR A 305 10.999 1.292 18.017 1.00 0.00 C +ATOM 4863 C TYR A 305 11.615 2.371 18.894 1.00 0.00 C +ATOM 4864 O TYR A 305 10.907 3.100 19.586 1.00 0.00 O +ATOM 4865 CB TYR A 305 11.139 -0.079 18.677 1.00 0.00 C +ATOM 4866 CG TYR A 305 10.478 -0.196 20.035 1.00 0.00 C +ATOM 4867 CD1 TYR A 305 11.185 0.070 21.199 1.00 0.00 C +ATOM 4868 CD2 TYR A 305 9.153 -0.589 20.153 1.00 0.00 C +ATOM 4869 CE1 TYR A 305 10.591 -0.042 22.441 1.00 0.00 C +ATOM 4870 CE2 TYR A 305 8.550 -0.706 21.394 1.00 0.00 C +ATOM 4871 CZ TYR A 305 9.274 -0.431 22.534 1.00 0.00 C +ATOM 4872 OH TYR A 305 8.678 -0.544 23.769 1.00 0.00 O +ATOM 4873 H TYR A 305 12.050 0.441 16.362 1.00 0.00 H +ATOM 4874 HA TYR A 305 9.936 1.509 17.907 1.00 0.00 H +ATOM 4875 HB2 TYR A 305 10.696 -0.825 18.015 1.00 0.00 H +ATOM 4876 HB3 TYR A 305 12.198 -0.324 18.776 1.00 0.00 H +ATOM 4877 HD1 TYR A 305 12.220 0.374 21.140 1.00 0.00 H +ATOM 4878 HD2 TYR A 305 8.574 -0.770 19.266 1.00 0.00 H +ATOM 4879 HE1 TYR A 305 11.166 0.158 23.331 1.00 0.00 H +ATOM 4880 HE2 TYR A 305 7.515 -1.007 21.459 1.00 0.00 H +ATOM 4881 HH TYR A 305 7.812 -0.936 23.710 1.00 0.00 H +ATOM 4882 N LYS A 306 12.940 2.471 18.849 1.00 0.00 N +ATOM 4883 CA LYS A 306 13.666 3.459 19.636 1.00 0.00 C +ATOM 4884 C LYS A 306 13.275 4.877 19.234 1.00 0.00 C +ATOM 4885 O LYS A 306 13.064 5.740 20.091 1.00 0.00 O +ATOM 4886 CB LYS A 306 15.175 3.261 19.481 1.00 0.00 C +ATOM 4887 CG LYS A 306 16.004 4.376 20.094 1.00 0.00 C +ATOM 4888 CD LYS A 306 17.490 4.224 19.802 1.00 0.00 C +ATOM 4889 CE LYS A 306 18.104 3.076 20.585 1.00 0.00 C +ATOM 4890 NZ LYS A 306 19.584 3.041 20.430 1.00 0.00 N +ATOM 4891 H LYS A 306 13.466 1.859 18.242 1.00 0.00 H +ATOM 4892 HA LYS A 306 13.407 3.329 20.688 1.00 0.00 H +ATOM 4893 HB2 LYS A 306 15.449 2.309 19.938 1.00 0.00 H +ATOM 4894 HB3 LYS A 306 15.408 3.206 18.416 1.00 0.00 H +ATOM 4895 HG2 LYS A 306 15.703 5.321 19.653 1.00 0.00 H +ATOM 4896 HG3 LYS A 306 15.835 4.421 21.171 1.00 0.00 H +ATOM 4897 HD2 LYS A 306 17.647 4.073 18.733 1.00 0.00 H +ATOM 4898 HD3 LYS A 306 17.995 5.144 20.096 1.00 0.00 H +ATOM 4899 HE2 LYS A 306 17.863 3.206 21.641 1.00 0.00 H +ATOM 4900 HE3 LYS A 306 17.678 2.133 20.241 1.00 0.00 H +ATOM 4901 HZ1 LYS A 306 19.975 2.320 21.022 1.00 0.00 H +ATOM 4902 HZ2 LYS A 306 19.827 2.846 19.468 1.00 0.00 H +ATOM 4903 HZ3 LYS A 306 19.975 3.936 20.693 1.00 0.00 H +ATOM 4904 N GLN A 307 13.171 5.107 17.927 1.00 0.00 N +ATOM 4905 CA GLN A 307 12.843 6.429 17.398 1.00 0.00 C +ATOM 4906 C GLN A 307 11.488 6.938 17.887 1.00 0.00 C +ATOM 4907 O GLN A 307 11.327 8.130 18.158 1.00 0.00 O +ATOM 4908 CB GLN A 307 12.872 6.411 15.869 1.00 0.00 C +ATOM 4909 CG GLN A 307 14.261 6.592 15.283 1.00 0.00 C +ATOM 4910 CD GLN A 307 14.269 6.538 13.769 1.00 0.00 C +ATOM 4911 NE2 GLN A 307 15.038 7.426 13.148 1.00 0.00 N +ATOM 4912 OE1 GLN A 307 13.592 5.709 13.163 1.00 0.00 O +ATOM 4913 H GLN A 307 13.341 4.362 17.266 1.00 0.00 H +ATOM 4914 HA GLN A 307 13.595 7.138 17.746 1.00 0.00 H +ATOM 4915 HB2 GLN A 307 12.423 5.489 15.505 1.00 0.00 H +ATOM 4916 HB3 GLN A 307 12.264 7.237 15.507 1.00 0.00 H +ATOM 4917 HG2 GLN A 307 14.642 7.562 15.609 1.00 0.00 H +ATOM 4918 HG3 GLN A 307 14.938 5.832 15.670 1.00 0.00 H +ATOM 4919 HE21 GLN A 307 15.544 8.120 13.679 1.00 0.00 H +ATOM 4920 HE22 GLN A 307 15.141 7.374 12.146 1.00 0.00 H +ATOM 4921 N VAL A 308 10.516 6.039 18.001 1.00 0.00 N +ATOM 4922 CA VAL A 308 9.201 6.432 18.486 1.00 0.00 C +ATOM 4923 C VAL A 308 9.320 6.937 19.921 1.00 0.00 C +ATOM 4924 O VAL A 308 8.760 7.974 20.274 1.00 0.00 O +ATOM 4925 CB VAL A 308 8.185 5.269 18.413 1.00 0.00 C +ATOM 4926 CG1 VAL A 308 6.823 5.715 18.926 1.00 0.00 C +ATOM 4927 CG2 VAL A 308 8.065 4.762 16.988 1.00 0.00 C +ATOM 4928 H VAL A 308 10.676 5.075 17.744 1.00 0.00 H +ATOM 4929 HA VAL A 308 8.833 7.248 17.864 1.00 0.00 H +ATOM 4930 HB VAL A 308 8.533 4.448 19.039 1.00 0.00 H +ATOM 4931 HG11 VAL A 308 6.102 4.906 18.810 1.00 0.00 H +ATOM 4932 HG12 VAL A 308 6.870 5.971 19.984 1.00 0.00 H +ATOM 4933 HG13 VAL A 308 6.474 6.581 18.362 1.00 0.00 H +ATOM 4934 HG21 VAL A 308 7.206 4.096 16.929 1.00 0.00 H +ATOM 4935 HG22 VAL A 308 7.901 5.595 16.302 1.00 0.00 H +ATOM 4936 HG23 VAL A 308 8.952 4.233 16.701 1.00 0.00 H +ATOM 4937 N LYS A 309 10.084 6.219 20.738 1.00 0.00 N +ATOM 4938 CA LYS A 309 10.228 6.568 22.148 1.00 0.00 C +ATOM 4939 C LYS A 309 11.033 7.857 22.345 1.00 0.00 C +ATOM 4940 O LYS A 309 11.076 8.409 23.445 1.00 0.00 O +ATOM 4941 CB LYS A 309 10.871 5.409 22.913 1.00 0.00 C +ATOM 4942 CG LYS A 309 9.915 4.251 23.179 1.00 0.00 C +ATOM 4943 CD LYS A 309 10.518 3.249 24.146 1.00 0.00 C +ATOM 4944 CE LYS A 309 9.450 2.353 24.757 1.00 0.00 C +ATOM 4945 NZ LYS A 309 10.038 1.371 25.717 1.00 0.00 N +ATOM 4946 H LYS A 309 10.546 5.388 20.395 1.00 0.00 H +ATOM 4947 HA LYS A 309 9.236 6.749 22.564 1.00 0.00 H +ATOM 4948 HB2 LYS A 309 11.748 5.047 22.374 1.00 0.00 H +ATOM 4949 HB3 LYS A 309 11.208 5.791 23.878 1.00 0.00 H +ATOM 4950 HG2 LYS A 309 9.003 4.655 23.620 1.00 0.00 H +ATOM 4951 HG3 LYS A 309 9.658 3.752 22.243 1.00 0.00 H +ATOM 4952 HD2 LYS A 309 11.259 2.645 23.621 1.00 0.00 H +ATOM 4953 HD3 LYS A 309 11.013 3.781 24.960 1.00 0.00 H +ATOM 4954 HE2 LYS A 309 8.716 2.971 25.276 1.00 0.00 H +ATOM 4955 HE3 LYS A 309 8.944 1.820 23.952 1.00 0.00 H +ATOM 4956 HZ1 LYS A 309 9.327 0.715 26.010 1.00 0.00 H +ATOM 4957 HZ2 LYS A 309 10.786 0.861 25.270 1.00 0.00 H +ATOM 4958 HZ3 LYS A 309 10.403 1.853 26.527 1.00 0.00 H +ATOM 4959 N GLN A 310 11.650 8.339 21.270 1.00 0.00 N +ATOM 4960 CA GLN A 310 12.412 9.583 21.308 1.00 0.00 C +ATOM 4961 C GLN A 310 11.544 10.793 20.943 1.00 0.00 C +ATOM 4962 O GLN A 310 11.999 11.933 20.999 1.00 0.00 O +ATOM 4963 CB GLN A 310 13.616 9.495 20.366 1.00 0.00 C +ATOM 4964 CG GLN A 310 14.666 8.466 20.776 1.00 0.00 C +ATOM 4965 CD GLN A 310 15.760 8.299 19.732 1.00 0.00 C +ATOM 4966 NE2 GLN A 310 16.836 7.609 20.100 1.00 0.00 N +ATOM 4967 OE1 GLN A 310 15.636 8.787 18.608 1.00 0.00 O +ATOM 4968 H GLN A 310 11.579 7.856 20.386 1.00 0.00 H +ATOM 4969 HA GLN A 310 12.794 9.748 22.316 1.00 0.00 H +ATOM 4970 HB2 GLN A 310 13.250 9.255 19.371 1.00 0.00 H +ATOM 4971 HB3 GLN A 310 14.104 10.470 20.318 1.00 0.00 H +ATOM 4972 HG2 GLN A 310 15.130 8.819 21.698 1.00 0.00 H +ATOM 4973 HG3 GLN A 310 14.223 7.511 21.011 1.00 0.00 H +ATOM 4974 HE21 GLN A 310 16.912 7.256 21.041 1.00 0.00 H +ATOM 4975 HE22 GLN A 310 17.594 7.512 19.442 1.00 0.00 H +ATOM 4976 N LEU A 311 10.294 10.540 20.569 1.00 0.00 N +ATOM 4977 CA LEU A 311 9.366 11.613 20.220 1.00 0.00 C +ATOM 4978 C LEU A 311 8.673 12.170 21.463 1.00 0.00 C +ATOM 4979 O LEU A 311 7.447 12.103 21.583 1.00 0.00 O +ATOM 4980 CB LEU A 311 8.322 11.110 19.216 1.00 0.00 C +ATOM 4981 CG LEU A 311 8.843 10.664 17.848 1.00 0.00 C +ATOM 4982 CD1 LEU A 311 7.746 9.995 17.034 1.00 0.00 C +ATOM 4983 CD2 LEU A 311 9.423 11.844 17.088 1.00 0.00 C +ATOM 4984 H LEU A 311 9.959 9.588 20.519 1.00 0.00 H +ATOM 4985 HA LEU A 311 9.914 12.437 19.762 1.00 0.00 H +ATOM 4986 HB2 LEU A 311 7.759 10.296 19.668 1.00 0.00 H +ATOM 4987 HB3 LEU A 311 7.645 11.931 19.018 1.00 0.00 H +ATOM 4988 HG LEU A 311 9.632 9.934 17.993 1.00 0.00 H +ATOM 4989 HD11 LEU A 311 8.134 9.706 16.059 1.00 0.00 H +ATOM 4990 HD12 LEU A 311 7.411 9.094 17.544 1.00 0.00 H +ATOM 4991 HD13 LEU A 311 6.904 10.676 16.900 1.00 0.00 H +ATOM 4992 HD21 LEU A 311 9.751 11.520 16.102 1.00 0.00 H +ATOM 4993 HD22 LEU A 311 8.672 12.626 16.970 1.00 0.00 H +ATOM 4994 HD23 LEU A 311 10.281 12.250 17.619 1.00 0.00 H +ATOM 4995 N LYS A 312 9.465 12.727 22.375 1.00 0.00 N +ATOM 4996 CA LYS A 312 8.971 13.182 23.674 1.00 0.00 C +ATOM 4997 C LYS A 312 7.827 14.195 23.567 1.00 0.00 C +ATOM 4998 O LYS A 312 6.817 14.077 24.266 1.00 0.00 O +ATOM 4999 CB LYS A 312 10.121 13.788 24.488 1.00 0.00 C +ATOM 5000 CG LYS A 312 11.315 12.848 24.684 1.00 0.00 C +ATOM 5001 CD LYS A 312 11.049 11.783 25.744 1.00 0.00 C +ATOM 5002 CE LYS A 312 10.984 12.403 27.138 1.00 0.00 C +ATOM 5003 NZ LYS A 312 10.880 11.391 28.232 1.00 0.00 N +ATOM 5004 H LYS A 312 10.456 12.794 22.187 1.00 0.00 H +ATOM 5005 HA LYS A 312 8.585 12.315 24.209 1.00 0.00 H +ATOM 5006 HB2 LYS A 312 10.484 14.668 23.954 1.00 0.00 H +ATOM 5007 HB3 LYS A 312 9.743 14.132 25.451 1.00 0.00 H +ATOM 5008 HG2 LYS A 312 11.589 12.364 23.748 1.00 0.00 H +ATOM 5009 HG3 LYS A 312 12.174 13.441 25.000 1.00 0.00 H +ATOM 5010 HD2 LYS A 312 10.123 11.250 25.525 1.00 0.00 H +ATOM 5011 HD3 LYS A 312 11.871 11.066 25.719 1.00 0.00 H +ATOM 5012 HE2 LYS A 312 11.889 12.993 27.293 1.00 0.00 H +ATOM 5013 HE3 LYS A 312 10.126 13.075 27.193 1.00 0.00 H +ATOM 5014 HZ1 LYS A 312 9.999 10.901 28.158 1.00 0.00 H +ATOM 5015 HZ2 LYS A 312 11.637 10.726 28.156 1.00 0.00 H +ATOM 5016 HZ3 LYS A 312 10.929 11.857 29.128 1.00 0.00 H +ATOM 5017 N TYR A 313 7.980 15.182 22.690 1.00 0.00 N +ATOM 5018 CA TYR A 313 6.993 16.252 22.578 1.00 0.00 C +ATOM 5019 C TYR A 313 5.727 15.780 21.862 1.00 0.00 C +ATOM 5020 O TYR A 313 4.641 16.309 22.093 1.00 0.00 O +ATOM 5021 CB TYR A 313 7.593 17.460 21.857 1.00 0.00 C +ATOM 5022 CG TYR A 313 6.673 18.659 21.787 1.00 0.00 C +ATOM 5023 CD1 TYR A 313 6.466 19.465 22.900 1.00 0.00 C +ATOM 5024 CD2 TYR A 313 6.016 18.990 20.608 1.00 0.00 C +ATOM 5025 CE1 TYR A 313 5.627 20.564 22.844 1.00 0.00 C +ATOM 5026 CE2 TYR A 313 5.174 20.087 20.542 1.00 0.00 C +ATOM 5027 CZ TYR A 313 4.986 20.869 21.664 1.00 0.00 C +ATOM 5028 OH TYR A 313 4.151 21.962 21.608 1.00 0.00 O +ATOM 5029 H TYR A 313 8.805 15.224 22.105 1.00 0.00 H +ATOM 5030 HA TYR A 313 6.723 16.570 23.582 1.00 0.00 H +ATOM 5031 HB2 TYR A 313 8.501 17.758 22.383 1.00 0.00 H +ATOM 5032 HB3 TYR A 313 7.874 17.234 20.844 1.00 0.00 H +ATOM 5033 HD1 TYR A 313 6.970 19.226 23.824 1.00 0.00 H +ATOM 5034 HD2 TYR A 313 6.143 18.361 19.745 1.00 0.00 H +ATOM 5035 HE1 TYR A 313 5.483 21.175 23.721 1.00 0.00 H +ATOM 5036 HE2 TYR A 313 4.666 20.337 19.625 1.00 0.00 H +ATOM 5037 HH TYR A 313 4.153 22.475 22.424 1.00 0.00 H +ATOM 5038 N VAL A 314 5.865 14.785 20.993 1.00 0.00 N +ATOM 5039 CA VAL A 314 4.697 14.198 20.349 1.00 0.00 C +ATOM 5040 C VAL A 314 3.909 13.430 21.411 1.00 0.00 C +ATOM 5041 O VAL A 314 2.677 13.393 21.380 1.00 0.00 O +ATOM 5042 CB VAL A 314 5.092 13.280 19.163 1.00 0.00 C +ATOM 5043 CG1 VAL A 314 3.878 12.551 18.603 1.00 0.00 C +ATOM 5044 CG2 VAL A 314 5.764 14.097 18.065 1.00 0.00 C +ATOM 5045 H VAL A 314 6.784 14.419 20.777 1.00 0.00 H +ATOM 5046 HA VAL A 314 4.062 14.997 19.964 1.00 0.00 H +ATOM 5047 HB VAL A 314 5.768 12.524 19.538 1.00 0.00 H +ATOM 5048 HG11 VAL A 314 4.176 11.926 17.760 1.00 0.00 H +ATOM 5049 HG12 VAL A 314 3.414 11.910 19.350 1.00 0.00 H +ATOM 5050 HG13 VAL A 314 3.154 13.286 18.256 1.00 0.00 H +ATOM 5051 HG21 VAL A 314 5.098 14.891 17.725 1.00 0.00 H +ATOM 5052 HG22 VAL A 314 6.687 14.536 18.414 1.00 0.00 H +ATOM 5053 HG23 VAL A 314 6.001 13.450 17.220 1.00 0.00 H +ATOM 5054 N GLY A 315 4.627 12.845 22.367 1.00 0.00 N +ATOM 5055 CA GLY A 315 3.999 12.216 23.516 1.00 0.00 C +ATOM 5056 C GLY A 315 3.293 13.242 24.383 1.00 0.00 C +ATOM 5057 O GLY A 315 2.259 12.960 24.990 1.00 0.00 O +ATOM 5058 H GLY A 315 5.637 12.880 22.329 1.00 0.00 H +ATOM 5059 HA2 GLY A 315 3.284 11.465 23.179 1.00 0.00 H +ATOM 5060 HA3 GLY A 315 4.773 11.729 24.109 1.00 0.00 H +ATOM 5061 N MET A 316 3.854 14.445 24.437 1.00 0.00 N +ATOM 5062 CA MET A 316 3.270 15.527 25.223 1.00 0.00 C +ATOM 5063 C MET A 316 2.004 16.075 24.572 1.00 0.00 C +ATOM 5064 O MET A 316 1.074 16.490 25.265 1.00 0.00 O +ATOM 5065 CB MET A 316 4.292 16.649 25.423 1.00 0.00 C +ATOM 5066 CG MET A 316 5.362 16.334 26.459 1.00 0.00 C +ATOM 5067 SD MET A 316 6.786 17.438 26.365 1.00 0.00 S +ATOM 5068 CE MET A 316 5.989 19.040 26.373 1.00 0.00 C +ATOM 5069 H MET A 316 4.711 14.626 23.934 1.00 0.00 H +ATOM 5070 HA MET A 316 2.995 15.144 26.207 1.00 0.00 H +ATOM 5071 HB2 MET A 316 4.757 16.903 24.477 1.00 0.00 H +ATOM 5072 HB3 MET A 316 3.751 17.530 25.769 1.00 0.00 H +ATOM 5073 HG2 MET A 316 4.925 16.401 27.453 1.00 0.00 H +ATOM 5074 HG3 MET A 316 5.718 15.315 26.313 1.00 0.00 H +ATOM 5075 HE1 MET A 316 6.749 19.819 26.312 1.00 0.00 H +ATOM 5076 HE2 MET A 316 5.307 19.140 25.530 1.00 0.00 H +ATOM 5077 HE3 MET A 316 5.445 19.152 27.309 1.00 0.00 H +ATOM 5078 N VAL A 317 1.975 16.084 23.242 1.00 0.00 N +ATOM 5079 CA VAL A 317 0.783 16.491 22.507 1.00 0.00 C +ATOM 5080 C VAL A 317 -0.363 15.540 22.830 1.00 0.00 C +ATOM 5081 O VAL A 317 -1.498 15.964 23.052 1.00 0.00 O +ATOM 5082 CB VAL A 317 1.020 16.510 20.976 1.00 0.00 C +ATOM 5083 CG1 VAL A 317 -0.288 16.766 20.233 1.00 0.00 C +ATOM 5084 CG2 VAL A 317 2.058 17.556 20.603 1.00 0.00 C +ATOM 5085 H VAL A 317 2.778 15.766 22.717 1.00 0.00 H +ATOM 5086 HA VAL A 317 0.497 17.494 22.827 1.00 0.00 H +ATOM 5087 HB VAL A 317 1.397 15.535 20.669 1.00 0.00 H +ATOM 5088 HG11 VAL A 317 -0.089 16.783 19.161 1.00 0.00 H +ATOM 5089 HG12 VAL A 317 -1.013 15.970 20.406 1.00 0.00 H +ATOM 5090 HG13 VAL A 317 -0.713 17.726 20.524 1.00 0.00 H +ATOM 5091 HG21 VAL A 317 2.471 17.331 19.619 1.00 0.00 H +ATOM 5092 HG22 VAL A 317 1.590 18.541 20.570 1.00 0.00 H +ATOM 5093 HG23 VAL A 317 2.860 17.619 21.325 1.00 0.00 H +ATOM 5094 N LEU A 318 -0.046 14.250 22.869 1.00 0.00 N +ATOM 5095 CA LEU A 318 -1.035 13.217 23.150 1.00 0.00 C +ATOM 5096 C LEU A 318 -1.601 13.315 24.565 1.00 0.00 C +ATOM 5097 O LEU A 318 -2.820 13.297 24.751 1.00 0.00 O +ATOM 5098 CB LEU A 318 -0.422 11.838 22.925 1.00 0.00 C +ATOM 5099 CG LEU A 318 -0.141 11.568 21.453 1.00 0.00 C +ATOM 5100 CD1 LEU A 318 0.611 10.267 21.276 1.00 0.00 C +ATOM 5101 CD2 LEU A 318 -1.453 11.549 20.689 1.00 0.00 C +ATOM 5102 H LEU A 318 0.903 13.962 22.672 1.00 0.00 H +ATOM 5103 HA LEU A 318 -1.882 13.364 22.484 1.00 0.00 H +ATOM 5104 HB2 LEU A 318 0.507 11.759 23.489 1.00 0.00 H +ATOM 5105 HB3 LEU A 318 -1.106 11.076 23.303 1.00 0.00 H +ATOM 5106 HG LEU A 318 0.469 12.364 21.035 1.00 0.00 H +ATOM 5107 HD11 LEU A 318 0.796 10.094 20.218 1.00 0.00 H +ATOM 5108 HD12 LEU A 318 1.563 10.349 21.796 1.00 0.00 H +ATOM 5109 HD13 LEU A 318 0.041 9.440 21.698 1.00 0.00 H +ATOM 5110 HD21 LEU A 318 -1.286 11.164 19.682 1.00 0.00 H +ATOM 5111 HD22 LEU A 318 -2.172 10.902 21.188 1.00 0.00 H +ATOM 5112 HD23 LEU A 318 -1.859 12.552 20.583 1.00 0.00 H +ATOM 5113 N ASN A 319 -0.712 13.417 25.551 1.00 0.00 N +ATOM 5114 CA ASN A 319 -1.115 13.523 26.950 1.00 0.00 C +ATOM 5115 C ASN A 319 -1.984 14.752 27.199 1.00 0.00 C +ATOM 5116 O ASN A 319 -2.940 14.700 27.972 1.00 0.00 O +ATOM 5117 CB ASN A 319 0.118 13.548 27.858 1.00 0.00 C +ATOM 5118 CG ASN A 319 0.672 12.157 28.132 1.00 0.00 C +ATOM 5119 ND2 ASN A 319 1.960 11.965 27.863 1.00 0.00 N +ATOM 5120 OD1 ASN A 319 -0.053 11.265 28.569 1.00 0.00 O +ATOM 5121 H ASN A 319 0.274 13.418 25.331 1.00 0.00 H +ATOM 5122 HA ASN A 319 -1.716 12.649 27.202 1.00 0.00 H +ATOM 5123 HB2 ASN A 319 0.884 14.195 27.426 1.00 0.00 H +ATOM 5124 HB3 ASN A 319 -0.162 13.974 28.822 1.00 0.00 H +ATOM 5125 HD21 ASN A 319 2.364 11.056 28.021 1.00 0.00 H +ATOM 5126 HD22 ASN A 319 2.507 12.712 27.463 1.00 0.00 H +ATOM 5127 N GLU A 320 -1.656 15.852 26.530 1.00 0.00 N +ATOM 5128 CA GLU A 320 -2.428 17.082 26.654 1.00 0.00 C +ATOM 5129 C GLU A 320 -3.804 16.932 25.999 1.00 0.00 C +ATOM 5130 O GLU A 320 -4.791 17.506 26.464 1.00 0.00 O +ATOM 5131 CB GLU A 320 -1.659 18.255 26.039 1.00 0.00 C +ATOM 5132 CG GLU A 320 -2.392 19.591 26.070 1.00 0.00 C +ATOM 5133 CD GLU A 320 -2.558 20.151 27.469 1.00 0.00 C +ATOM 5134 OE1 GLU A 320 -3.328 21.123 27.636 1.00 0.00 O +ATOM 5135 OE2 GLU A 320 -1.915 19.630 28.403 1.00 0.00 O +ATOM 5136 H GLU A 320 -0.848 15.855 25.922 1.00 0.00 H +ATOM 5137 HA GLU A 320 -2.582 17.288 27.712 1.00 0.00 H +ATOM 5138 HB2 GLU A 320 -0.704 18.353 26.553 1.00 0.00 H +ATOM 5139 HB3 GLU A 320 -1.448 18.019 24.995 1.00 0.00 H +ATOM 5140 HG2 GLU A 320 -1.818 20.309 25.483 1.00 0.00 H +ATOM 5141 HG3 GLU A 320 -3.372 19.498 25.611 1.00 0.00 H +ATOM 5142 N ALA A 321 -3.869 16.154 24.922 1.00 0.00 N +ATOM 5143 CA ALA A 321 -5.145 15.835 24.288 1.00 0.00 C +ATOM 5144 C ALA A 321 -5.978 14.946 25.204 1.00 0.00 C +ATOM 5145 O ALA A 321 -7.200 15.080 25.280 1.00 0.00 O +ATOM 5146 CB ALA A 321 -4.922 15.155 22.945 1.00 0.00 C +ATOM 5147 H ALA A 321 -3.029 15.730 24.550 1.00 0.00 H +ATOM 5148 HA ALA A 321 -5.693 16.762 24.113 1.00 0.00 H +ATOM 5149 HB1 ALA A 321 -5.884 14.982 22.460 1.00 0.00 H +ATOM 5150 HB2 ALA A 321 -4.318 15.798 22.304 1.00 0.00 H +ATOM 5151 HB3 ALA A 321 -4.418 14.200 23.068 1.00 0.00 H +ATOM 5152 N LEU A 322 -5.308 14.034 25.898 1.00 0.00 N +ATOM 5153 CA LEU A 322 -5.977 13.176 26.861 1.00 0.00 C +ATOM 5154 C LEU A 322 -6.408 13.979 28.078 1.00 0.00 C +ATOM 5155 O LEU A 322 -7.363 13.616 28.761 1.00 0.00 O +ATOM 5156 CB LEU A 322 -5.067 12.023 27.282 1.00 0.00 C +ATOM 5157 CG LEU A 322 -4.984 10.857 26.297 1.00 0.00 C +ATOM 5158 CD1 LEU A 322 -4.012 9.804 26.797 1.00 0.00 C +ATOM 5159 CD2 LEU A 322 -6.366 10.257 26.073 1.00 0.00 C +ATOM 5160 H LEU A 322 -4.306 13.955 25.792 1.00 0.00 H +ATOM 5161 HA LEU A 322 -6.891 12.791 26.414 1.00 0.00 H +ATOM 5162 HB2 LEU A 322 -4.064 12.408 27.460 1.00 0.00 H +ATOM 5163 HB3 LEU A 322 -5.431 11.628 28.231 1.00 0.00 H +ATOM 5164 HG LEU A 322 -4.588 11.238 25.366 1.00 0.00 H +ATOM 5165 HD11 LEU A 322 -3.925 9.004 26.063 1.00 0.00 H +ATOM 5166 HD12 LEU A 322 -3.028 10.250 26.948 1.00 0.00 H +ATOM 5167 HD13 LEU A 322 -4.365 9.392 27.742 1.00 0.00 H +ATOM 5168 HD21 LEU A 322 -6.273 9.336 25.497 1.00 0.00 H +ATOM 5169 HD22 LEU A 322 -6.840 10.029 27.028 1.00 0.00 H +ATOM 5170 HD23 LEU A 322 -7.001 10.931 25.500 1.00 0.00 H +ATOM 5171 N ARG A 323 -5.702 15.072 28.346 1.00 0.00 N +ATOM 5172 CA ARG A 323 -6.039 15.927 29.478 1.00 0.00 C +ATOM 5173 C ARG A 323 -7.342 16.668 29.221 1.00 0.00 C +ATOM 5174 O ARG A 323 -8.279 16.579 30.008 1.00 0.00 O +ATOM 5175 CB ARG A 323 -4.920 16.927 29.769 1.00 0.00 C +ATOM 5176 CG ARG A 323 -5.141 17.716 31.051 1.00 0.00 C +ATOM 5177 CD ARG A 323 -4.125 18.838 31.221 1.00 0.00 C +ATOM 5178 NE ARG A 323 -4.293 19.895 30.226 1.00 0.00 N +ATOM 5179 CZ ARG A 323 -5.186 20.876 30.317 1.00 0.00 C +ATOM 5180 NH1 ARG A 323 -6.001 20.938 31.360 1.00 0.00 N +ATOM 5181 NH2 ARG A 323 -5.267 21.794 29.365 1.00 0.00 N +ATOM 5182 H ARG A 323 -4.910 15.318 27.768 1.00 0.00 H +ATOM 5183 HA ARG A 323 -6.160 15.299 30.355 1.00 0.00 H +ATOM 5184 HB2 ARG A 323 -3.975 16.392 29.852 1.00 0.00 H +ATOM 5185 HB3 ARG A 323 -4.832 17.623 28.939 1.00 0.00 H +ATOM 5186 HG2 ARG A 323 -6.115 18.190 30.992 1.00 0.00 H +ATOM 5187 HG3 ARG A 323 -5.094 17.044 31.909 1.00 0.00 H +ATOM 5188 HD2 ARG A 323 -4.221 19.256 32.224 1.00 0.00 H +ATOM 5189 HD3 ARG A 323 -3.120 18.428 31.134 1.00 0.00 H +ATOM 5190 HE ARG A 323 -3.660 19.900 29.435 1.00 0.00 H +ATOM 5191 HH11 ARG A 323 -5.959 20.244 32.091 1.00 0.00 H +ATOM 5192 HH12 ARG A 323 -6.682 21.680 31.412 1.00 0.00 H +ATOM 5193 HH21 ARG A 323 -4.659 21.748 28.563 1.00 0.00 H +ATOM 5194 HH22 ARG A 323 -5.936 22.548 29.432 1.00 0.00 H +ATOM 5195 N LEU A 324 -7.400 17.394 28.110 1.00 0.00 N +ATOM 5196 CA LEU A 324 -8.585 18.175 27.770 1.00 0.00 C +ATOM 5197 C LEU A 324 -9.820 17.306 27.510 1.00 0.00 C +ATOM 5198 O LEU A 324 -10.920 17.640 27.955 1.00 0.00 O +ATOM 5199 CB LEU A 324 -8.298 19.063 26.558 1.00 0.00 C +ATOM 5200 CG LEU A 324 -7.613 20.388 26.903 1.00 0.00 C +ATOM 5201 CD1 LEU A 324 -7.192 21.130 25.650 1.00 0.00 C +ATOM 5202 CD2 LEU A 324 -8.541 21.248 27.744 1.00 0.00 C +ATOM 5203 H LEU A 324 -6.602 17.423 27.490 1.00 0.00 H +ATOM 5204 HA LEU A 324 -8.831 18.793 28.630 1.00 0.00 H +ATOM 5205 HB2 LEU A 324 -7.684 18.498 25.854 1.00 0.00 H +ATOM 5206 HB3 LEU A 324 -9.239 19.293 26.054 1.00 0.00 H +ATOM 5207 HG LEU A 324 -6.713 20.168 27.477 1.00 0.00 H +ATOM 5208 HD11 LEU A 324 -6.361 21.800 25.872 1.00 0.00 H +ATOM 5209 HD12 LEU A 324 -6.913 20.394 24.907 1.00 0.00 H +ATOM 5210 HD13 LEU A 324 -8.026 21.708 25.251 1.00 0.00 H +ATOM 5211 HD21 LEU A 324 -8.116 22.248 27.830 1.00 0.00 H +ATOM 5212 HD22 LEU A 324 -9.521 21.333 27.274 1.00 0.00 H +ATOM 5213 HD23 LEU A 324 -8.647 20.854 28.753 1.00 0.00 H +ATOM 5214 N TRP A 325 -9.641 16.196 26.797 1.00 0.00 N +ATOM 5215 CA TRP A 325 -10.750 15.281 26.523 1.00 0.00 C +ATOM 5216 C TRP A 325 -10.316 13.819 26.579 1.00 0.00 C +ATOM 5217 O TRP A 325 -10.027 13.215 25.542 1.00 0.00 O +ATOM 5218 CB TRP A 325 -11.378 15.575 25.152 1.00 0.00 C +ATOM 5219 CG TRP A 325 -11.952 16.957 25.029 1.00 0.00 C +ATOM 5220 CD1 TRP A 325 -11.426 18.007 24.329 1.00 0.00 C +ATOM 5221 CD2 TRP A 325 -13.159 17.444 25.632 1.00 0.00 C +ATOM 5222 CE2 TRP A 325 -13.302 18.794 25.252 1.00 0.00 C +ATOM 5223 CE3 TRP A 325 -14.134 16.867 26.452 1.00 0.00 C +ATOM 5224 NE1 TRP A 325 -12.233 19.113 24.457 1.00 0.00 N +ATOM 5225 CZ2 TRP A 325 -14.378 19.575 25.665 1.00 0.00 C +ATOM 5226 CZ3 TRP A 325 -15.199 17.644 26.862 1.00 0.00 C +ATOM 5227 CH2 TRP A 325 -15.314 18.983 26.468 1.00 0.00 C +ATOM 5228 H TRP A 325 -8.723 15.963 26.442 1.00 0.00 H +ATOM 5229 HA TRP A 325 -11.546 15.432 27.248 1.00 0.00 H +ATOM 5230 HB2 TRP A 325 -10.626 15.446 24.372 1.00 0.00 H +ATOM 5231 HB3 TRP A 325 -12.180 14.859 24.967 1.00 0.00 H +ATOM 5232 HD1 TRP A 325 -10.516 17.960 23.749 1.00 0.00 H +ATOM 5233 HE1 TRP A 325 -12.046 20.006 24.022 1.00 0.00 H +ATOM 5234 HE3 TRP A 325 -14.062 15.832 26.748 1.00 0.00 H +ATOM 5235 HZ2 TRP A 325 -14.472 20.607 25.358 1.00 0.00 H +ATOM 5236 HZ3 TRP A 325 -15.958 17.208 27.494 1.00 0.00 H +ATOM 5237 HH2 TRP A 325 -16.167 19.557 26.801 1.00 0.00 H +ATOM 5238 N PRO A 326 -10.270 13.244 27.792 1.00 0.00 N +ATOM 5239 CA PRO A 326 -9.971 11.814 27.925 1.00 0.00 C +ATOM 5240 C PRO A 326 -11.043 11.003 27.217 1.00 0.00 C +ATOM 5241 O PRO A 326 -12.223 11.154 27.530 1.00 0.00 O +ATOM 5242 CB PRO A 326 -9.992 11.583 29.440 1.00 0.00 C +ATOM 5243 CG PRO A 326 -10.840 12.696 29.979 1.00 0.00 C +ATOM 5244 CD PRO A 326 -10.568 13.872 29.091 1.00 0.00 C +ATOM 5245 HA PRO A 326 -8.983 11.584 27.523 1.00 0.00 H +ATOM 5246 HB2 PRO A 326 -10.396 10.605 29.704 1.00 0.00 H +ATOM 5247 HB3 PRO A 326 -8.980 11.681 29.833 1.00 0.00 H +ATOM 5248 HG2 PRO A 326 -11.892 12.421 29.909 1.00 0.00 H +ATOM 5249 HG3 PRO A 326 -10.582 12.946 31.001 1.00 0.00 H +ATOM 5250 HD2 PRO A 326 -11.446 14.515 29.062 1.00 0.00 H +ATOM 5251 HD3 PRO A 326 -9.700 14.424 29.448 1.00 0.00 H +ATOM 5252 N THR A 327 -10.642 10.168 26.267 1.00 0.00 N +ATOM 5253 CA THR A 327 -11.609 9.523 25.389 1.00 0.00 C +ATOM 5254 C THR A 327 -12.426 8.457 26.122 1.00 0.00 C +ATOM 5255 O THR A 327 -13.536 8.127 25.708 1.00 0.00 O +ATOM 5256 CB THR A 327 -10.912 8.925 24.158 1.00 0.00 C +ATOM 5257 CG2 THR A 327 -10.509 10.036 23.213 1.00 0.00 C +ATOM 5258 OG1 THR A 327 -9.733 8.223 24.567 1.00 0.00 O +ATOM 5259 H THR A 327 -9.662 10.112 26.031 1.00 0.00 H +ATOM 5260 HA THR A 327 -12.304 10.281 25.049 1.00 0.00 H +ATOM 5261 HB THR A 327 -11.592 8.248 23.639 1.00 0.00 H +ATOM 5262 HG1 THR A 327 -9.586 8.387 25.500 1.00 0.00 H +ATOM 5263 HG21 THR A 327 -10.129 9.554 22.335 1.00 0.00 H +ATOM 5264 HG22 THR A 327 -11.375 10.641 22.947 1.00 0.00 H +ATOM 5265 HG23 THR A 327 -9.737 10.669 23.653 1.00 0.00 H +ATOM 5266 N ALA A 328 -11.870 7.928 27.209 1.00 0.00 N +ATOM 5267 CA ALA A 328 -12.650 7.176 28.187 1.00 0.00 C +ATOM 5268 C ALA A 328 -12.944 8.126 29.337 1.00 0.00 C +ATOM 5269 O ALA A 328 -12.162 8.218 30.277 1.00 0.00 O +ATOM 5270 CB ALA A 328 -11.897 5.950 28.667 1.00 0.00 C +ATOM 5271 H ALA A 328 -10.948 8.228 27.488 1.00 0.00 H +ATOM 5272 HA ALA A 328 -13.573 6.808 27.742 1.00 0.00 H +ATOM 5273 HB1 ALA A 328 -12.412 5.520 29.527 1.00 0.00 H +ATOM 5274 HB2 ALA A 328 -11.868 5.197 27.886 1.00 0.00 H +ATOM 5275 HB3 ALA A 328 -10.879 6.215 28.957 1.00 0.00 H +ATOM 5276 N PRO A 329 -14.072 8.848 29.255 1.00 0.00 N +ATOM 5277 CA PRO A 329 -14.317 10.050 30.063 1.00 0.00 C +ATOM 5278 C PRO A 329 -14.689 9.815 31.528 1.00 0.00 C +ATOM 5279 O PRO A 329 -14.861 10.791 32.256 1.00 0.00 O +ATOM 5280 CB PRO A 329 -15.485 10.714 29.329 1.00 0.00 C +ATOM 5281 CG PRO A 329 -16.240 9.573 28.753 1.00 0.00 C +ATOM 5282 CD PRO A 329 -15.205 8.550 28.362 1.00 0.00 C +ATOM 5283 HA PRO A 329 -13.445 10.703 30.026 1.00 0.00 H +ATOM 5284 HB2 PRO A 329 -16.097 11.296 30.012 1.00 0.00 H +ATOM 5285 HB3 PRO A 329 -15.094 11.339 28.530 1.00 0.00 H +ATOM 5286 HG2 PRO A 329 -16.889 9.147 29.520 1.00 0.00 H +ATOM 5287 HG3 PRO A 329 -16.838 9.882 27.895 1.00 0.00 H +ATOM 5288 HD2 PRO A 329 -15.585 7.537 28.497 1.00 0.00 H +ATOM 5289 HD3 PRO A 329 -14.948 8.747 27.334 1.00 0.00 H +ATOM 5290 N ALA A 330 -14.803 8.563 31.957 1.00 0.00 N +ATOM 5291 CA ALA A 330 -15.244 8.278 33.317 1.00 0.00 C +ATOM 5292 C ALA A 330 -15.052 6.817 33.702 1.00 0.00 C +ATOM 5293 O ALA A 330 -15.155 5.920 32.864 1.00 0.00 O +ATOM 5294 CB ALA A 330 -16.704 8.668 33.486 1.00 0.00 C +ATOM 5295 H ALA A 330 -14.636 7.790 31.329 1.00 0.00 H +ATOM 5296 HA ALA A 330 -14.679 8.872 34.023 1.00 0.00 H +ATOM 5297 HB1 ALA A 330 -16.976 8.553 34.532 1.00 0.00 H +ATOM 5298 HB2 ALA A 330 -16.888 9.705 33.210 1.00 0.00 H +ATOM 5299 HB3 ALA A 330 -17.334 8.021 32.874 1.00 0.00 H +ATOM 5300 N PHE A 331 -14.762 6.593 34.980 1.00 0.00 N +ATOM 5301 CA PHE A 331 -14.777 5.253 35.547 1.00 0.00 C +ATOM 5302 C PHE A 331 -15.407 5.307 36.938 1.00 0.00 C +ATOM 5303 O PHE A 331 -15.474 6.372 37.557 1.00 0.00 O +ATOM 5304 CB PHE A 331 -13.368 4.645 35.586 1.00 0.00 C +ATOM 5305 CG PHE A 331 -12.352 5.464 36.338 1.00 0.00 C +ATOM 5306 CD1 PHE A 331 -12.144 5.264 37.693 1.00 0.00 C +ATOM 5307 CD2 PHE A 331 -11.573 6.400 35.681 1.00 0.00 C +ATOM 5308 CE1 PHE A 331 -11.196 6.003 38.386 1.00 0.00 C +ATOM 5309 CE2 PHE A 331 -10.621 7.143 36.368 1.00 0.00 C +ATOM 5310 CZ PHE A 331 -10.433 6.943 37.722 1.00 0.00 C +ATOM 5311 H PHE A 331 -14.662 7.372 35.616 1.00 0.00 H +ATOM 5312 HA PHE A 331 -15.403 4.605 34.933 1.00 0.00 H +ATOM 5313 HB2 PHE A 331 -13.424 3.650 36.031 1.00 0.00 H +ATOM 5314 HB3 PHE A 331 -13.021 4.514 34.560 1.00 0.00 H +ATOM 5315 HD1 PHE A 331 -12.732 4.528 38.223 1.00 0.00 H +ATOM 5316 HD2 PHE A 331 -11.700 6.547 34.621 1.00 0.00 H +ATOM 5317 HE1 PHE A 331 -11.054 5.839 39.444 1.00 0.00 H +ATOM 5318 HE2 PHE A 331 -10.018 7.871 35.845 1.00 0.00 H +ATOM 5319 HZ PHE A 331 -9.694 7.520 38.259 1.00 0.00 H +ATOM 5320 N SER A 332 -15.882 4.161 37.417 1.00 0.00 N +ATOM 5321 CA SER A 332 -16.674 4.112 38.643 1.00 0.00 C +ATOM 5322 C SER A 332 -15.938 3.374 39.766 1.00 0.00 C +ATOM 5323 O SER A 332 -15.064 2.544 39.509 1.00 0.00 O +ATOM 5324 CB SER A 332 -18.026 3.447 38.361 1.00 0.00 C +ATOM 5325 OG SER A 332 -18.981 3.745 39.364 1.00 0.00 O +ATOM 5326 H SER A 332 -15.770 3.307 36.891 1.00 0.00 H +ATOM 5327 HA SER A 332 -16.879 5.125 38.981 1.00 0.00 H +ATOM 5328 HB2 SER A 332 -18.401 3.834 37.416 1.00 0.00 H +ATOM 5329 HB3 SER A 332 -17.918 2.384 38.273 1.00 0.00 H +ATOM 5330 HG SER A 332 -18.993 4.695 39.504 1.00 0.00 H +ATOM 5331 N LEU A 333 -16.285 3.696 41.010 1.00 0.00 N +ATOM 5332 CA LEU A 333 -15.695 3.045 42.182 1.00 0.00 C +ATOM 5333 C LEU A 333 -16.764 2.819 43.244 1.00 0.00 C +ATOM 5334 O LEU A 333 -17.756 3.545 43.284 1.00 0.00 O +ATOM 5335 CB LEU A 333 -14.557 3.892 42.757 1.00 0.00 C +ATOM 5336 CG LEU A 333 -13.423 4.276 41.805 1.00 0.00 C +ATOM 5337 CD1 LEU A 333 -12.668 5.478 42.334 1.00 0.00 C +ATOM 5338 CD2 LEU A 333 -12.480 3.109 41.594 1.00 0.00 C +ATOM 5339 H LEU A 333 -17.011 4.381 41.168 1.00 0.00 H +ATOM 5340 HA LEU A 333 -15.298 2.078 41.891 1.00 0.00 H +ATOM 5341 HB2 LEU A 333 -15.005 4.812 43.131 1.00 0.00 H +ATOM 5342 HB3 LEU A 333 -14.136 3.374 43.619 1.00 0.00 H +ATOM 5343 HG LEU A 333 -13.821 4.575 40.838 1.00 0.00 H +ATOM 5344 HD11 LEU A 333 -11.779 5.674 41.735 1.00 0.00 H +ATOM 5345 HD12 LEU A 333 -13.315 6.355 42.311 1.00 0.00 H +ATOM 5346 HD13 LEU A 333 -12.380 5.283 43.362 1.00 0.00 H +ATOM 5347 HD21 LEU A 333 -13.017 2.281 41.150 1.00 0.00 H +ATOM 5348 HD22 LEU A 333 -11.677 3.399 40.916 1.00 0.00 H +ATOM 5349 HD23 LEU A 333 -12.050 2.793 42.546 1.00 0.00 H +ATOM 5350 N TYR A 334 -16.577 1.813 44.095 1.00 0.00 N +ATOM 5351 CA TYR A 334 -17.455 1.646 45.256 1.00 0.00 C +ATOM 5352 C TYR A 334 -16.655 1.560 46.558 1.00 0.00 C +ATOM 5353 O TYR A 334 -15.537 1.035 46.582 1.00 0.00 O +ATOM 5354 CB TYR A 334 -18.360 0.410 45.101 1.00 0.00 C +ATOM 5355 CG TYR A 334 -17.667 -0.932 45.259 1.00 0.00 C +ATOM 5356 CD1 TYR A 334 -17.198 -1.625 44.151 1.00 0.00 C +ATOM 5357 CD2 TYR A 334 -17.506 -1.517 46.513 1.00 0.00 C +ATOM 5358 CE1 TYR A 334 -16.572 -2.848 44.288 1.00 0.00 C +ATOM 5359 CE2 TYR A 334 -16.881 -2.740 46.658 1.00 0.00 C +ATOM 5360 CZ TYR A 334 -16.415 -3.402 45.543 1.00 0.00 C +ATOM 5361 OH TYR A 334 -15.791 -4.621 45.677 1.00 0.00 O +ATOM 5362 H TYR A 334 -15.755 1.232 44.034 1.00 0.00 H +ATOM 5363 HA TYR A 334 -18.083 2.519 45.320 1.00 0.00 H +ATOM 5364 HB2 TYR A 334 -19.137 0.473 45.865 1.00 0.00 H +ATOM 5365 HB3 TYR A 334 -18.879 0.450 44.145 1.00 0.00 H +ATOM 5366 HD1 TYR A 334 -17.316 -1.205 43.167 1.00 0.00 H +ATOM 5367 HD2 TYR A 334 -17.898 -1.019 47.383 1.00 0.00 H +ATOM 5368 HE1 TYR A 334 -16.214 -3.379 43.420 1.00 0.00 H +ATOM 5369 HE2 TYR A 334 -16.758 -3.173 47.639 1.00 0.00 H +ATOM 5370 HH TYR A 334 -15.147 -4.775 44.975 1.00 0.00 H +ATOM 5371 N ALA A 335 -17.239 2.088 47.632 1.00 0.00 N +ATOM 5372 CA ALA A 335 -16.649 2.015 48.969 1.00 0.00 C +ATOM 5373 C ALA A 335 -16.624 0.577 49.482 1.00 0.00 C +ATOM 5374 O ALA A 335 -17.676 -0.046 49.627 1.00 0.00 O +ATOM 5375 CB ALA A 335 -17.420 2.904 49.934 1.00 0.00 C +ATOM 5376 H ALA A 335 -18.158 2.501 47.542 1.00 0.00 H +ATOM 5377 HA ALA A 335 -15.625 2.386 48.919 1.00 0.00 H +ATOM 5378 HB1 ALA A 335 -16.917 2.919 50.898 1.00 0.00 H +ATOM 5379 HB2 ALA A 335 -17.458 3.923 49.548 1.00 0.00 H +ATOM 5380 HB3 ALA A 335 -18.439 2.536 50.060 1.00 0.00 H +ATOM 5381 N LYS A 336 -15.430 0.054 49.755 1.00 0.00 N +ATOM 5382 CA LYS A 336 -15.297 -1.307 50.278 1.00 0.00 C +ATOM 5383 C LYS A 336 -15.988 -1.441 51.639 1.00 0.00 C +ATOM 5384 O LYS A 336 -16.649 -2.445 51.912 1.00 0.00 O +ATOM 5385 CB LYS A 336 -13.825 -1.705 50.404 1.00 0.00 C +ATOM 5386 CG LYS A 336 -13.016 -1.508 49.142 1.00 0.00 C +ATOM 5387 CD LYS A 336 -11.656 -2.175 49.240 1.00 0.00 C +ATOM 5388 CE LYS A 336 -11.790 -3.684 49.242 1.00 0.00 C +ATOM 5389 NZ LYS A 336 -10.464 -4.350 49.134 1.00 0.00 N +ATOM 5390 H LYS A 336 -14.597 0.609 49.622 1.00 0.00 H +ATOM 5391 HA LYS A 336 -15.782 -1.991 49.581 1.00 0.00 H +ATOM 5392 HB2 LYS A 336 -13.362 -1.118 51.199 1.00 0.00 H +ATOM 5393 HB3 LYS A 336 -13.803 -2.752 50.707 1.00 0.00 H +ATOM 5394 HG2 LYS A 336 -13.558 -1.953 48.306 1.00 0.00 H +ATOM 5395 HG3 LYS A 336 -12.884 -0.465 48.909 1.00 0.00 H +ATOM 5396 HD2 LYS A 336 -11.065 -1.870 48.377 1.00 0.00 H +ATOM 5397 HD3 LYS A 336 -11.158 -1.867 50.149 1.00 0.00 H +ATOM 5398 HE2 LYS A 336 -12.270 -3.995 50.170 1.00 0.00 H +ATOM 5399 HE3 LYS A 336 -12.416 -3.989 48.402 1.00 0.00 H +ATOM 5400 HZ1 LYS A 336 -10.376 -5.052 49.855 1.00 0.00 H +ATOM 5401 HZ2 LYS A 336 -10.364 -4.769 48.221 1.00 0.00 H +ATOM 5402 HZ3 LYS A 336 -9.735 -3.659 49.258 1.00 0.00 H +ATOM 5403 N GLU A 337 -15.824 -0.424 52.484 1.00 0.00 N +ATOM 5404 CA GLU A 337 -16.454 -0.382 53.803 1.00 0.00 C +ATOM 5405 C GLU A 337 -17.038 1.002 54.063 1.00 0.00 C +ATOM 5406 O GLU A 337 -16.906 1.898 53.231 1.00 0.00 O +ATOM 5407 CB GLU A 337 -15.447 -0.730 54.905 1.00 0.00 C +ATOM 5408 CG GLU A 337 -14.739 -2.062 54.726 1.00 0.00 C +ATOM 5409 CD GLU A 337 -15.616 -3.239 55.086 1.00 0.00 C +ATOM 5410 OE1 GLU A 337 -16.593 -3.043 55.841 1.00 0.00 O +ATOM 5411 OE2 GLU A 337 -15.331 -4.359 54.609 1.00 0.00 O +ATOM 5412 H GLU A 337 -15.297 0.386 52.192 1.00 0.00 H +ATOM 5413 HA GLU A 337 -17.272 -1.100 53.858 1.00 0.00 H +ATOM 5414 HB2 GLU A 337 -14.678 0.045 54.901 1.00 0.00 H +ATOM 5415 HB3 GLU A 337 -15.919 -0.686 55.886 1.00 0.00 H +ATOM 5416 HG2 GLU A 337 -14.346 -2.173 53.716 1.00 0.00 H +ATOM 5417 HG3 GLU A 337 -13.883 -2.075 55.403 1.00 0.00 H +ATOM 5418 N ASP A 338 -17.681 1.178 55.215 1.00 0.00 N +ATOM 5419 CA ASP A 338 -18.086 2.512 55.640 1.00 0.00 C +ATOM 5420 C ASP A 338 -16.820 3.361 55.744 1.00 0.00 C +ATOM 5421 O ASP A 338 -15.767 2.858 56.133 1.00 0.00 O +ATOM 5422 CB ASP A 338 -18.849 2.474 56.975 1.00 0.00 C +ATOM 5423 CG ASP A 338 -20.313 2.064 56.810 1.00 0.00 C +ATOM 5424 OD1 ASP A 338 -20.630 1.415 55.793 1.00 0.00 O +ATOM 5425 OD2 ASP A 338 -21.146 2.378 57.696 1.00 0.00 O +ATOM 5426 H ASP A 338 -17.803 0.411 55.859 1.00 0.00 H +ATOM 5427 HA ASP A 338 -18.739 2.941 54.881 1.00 0.00 H +ATOM 5428 HB2 ASP A 338 -18.352 1.792 57.667 1.00 0.00 H +ATOM 5429 HB3 ASP A 338 -18.831 3.474 57.412 1.00 0.00 H +ATOM 5430 N THR A 339 -16.917 4.630 55.356 1.00 0.00 N +ATOM 5431 CA THR A 339 -15.788 5.557 55.438 1.00 0.00 C +ATOM 5432 C THR A 339 -16.228 6.990 55.156 1.00 0.00 C +ATOM 5433 O THR A 339 -17.389 7.244 54.834 1.00 0.00 O +ATOM 5434 CB THR A 339 -14.659 5.182 54.454 1.00 0.00 C +ATOM 5435 CG2 THR A 339 -15.179 5.148 53.020 1.00 0.00 C +ATOM 5436 OG1 THR A 339 -13.600 6.142 54.556 1.00 0.00 O +ATOM 5437 H THR A 339 -17.807 4.980 55.024 1.00 0.00 H +ATOM 5438 HA THR A 339 -15.385 5.519 56.451 1.00 0.00 H +ATOM 5439 HB THR A 339 -14.255 4.202 54.702 1.00 0.00 H +ATOM 5440 HG1 THR A 339 -13.159 6.000 55.399 1.00 0.00 H +ATOM 5441 HG21 THR A 339 -14.360 4.886 52.349 1.00 0.00 H +ATOM 5442 HG22 THR A 339 -15.957 4.394 52.910 1.00 0.00 H +ATOM 5443 HG23 THR A 339 -15.576 6.119 52.723 1.00 0.00 H +ATOM 5444 N VAL A 340 -15.300 7.931 55.285 1.00 0.00 N +ATOM 5445 CA VAL A 340 -15.608 9.325 54.995 1.00 0.00 C +ATOM 5446 C VAL A 340 -14.640 9.882 53.960 1.00 0.00 C +ATOM 5447 O VAL A 340 -13.427 9.690 54.061 1.00 0.00 O +ATOM 5448 CB VAL A 340 -15.564 10.192 56.263 1.00 0.00 C +ATOM 5449 CG1 VAL A 340 -15.939 11.630 55.931 1.00 0.00 C +ATOM 5450 CG2 VAL A 340 -16.503 9.629 57.312 1.00 0.00 C +ATOM 5451 H VAL A 340 -14.357 7.687 55.545 1.00 0.00 H +ATOM 5452 HA VAL A 340 -16.607 9.413 54.571 1.00 0.00 H +ATOM 5453 HB VAL A 340 -14.552 10.186 56.671 1.00 0.00 H +ATOM 5454 HG11 VAL A 340 -15.946 12.228 56.842 1.00 0.00 H +ATOM 5455 HG12 VAL A 340 -15.218 12.077 55.250 1.00 0.00 H +ATOM 5456 HG13 VAL A 340 -16.931 11.667 55.482 1.00 0.00 H +ATOM 5457 HG21 VAL A 340 -16.548 10.306 58.166 1.00 0.00 H +ATOM 5458 HG22 VAL A 340 -17.507 9.507 56.912 1.00 0.00 H +ATOM 5459 HG23 VAL A 340 -16.142 8.666 57.674 1.00 0.00 H +ATOM 5460 N LEU A 341 -15.185 10.567 52.959 1.00 0.00 N +ATOM 5461 CA LEU A 341 -14.375 11.084 51.865 1.00 0.00 C +ATOM 5462 C LEU A 341 -14.143 12.581 52.007 1.00 0.00 C +ATOM 5463 O LEU A 341 -15.089 13.355 52.170 1.00 0.00 O +ATOM 5464 CB LEU A 341 -15.039 10.785 50.520 1.00 0.00 C +ATOM 5465 CG LEU A 341 -14.150 10.921 49.282 1.00 0.00 C +ATOM 5466 CD1 LEU A 341 -13.126 9.804 49.239 1.00 0.00 C +ATOM 5467 CD2 LEU A 341 -14.987 10.926 48.016 1.00 0.00 C +ATOM 5468 H LEU A 341 -16.186 10.699 52.918 1.00 0.00 H +ATOM 5469 HA LEU A 341 -13.411 10.584 51.882 1.00 0.00 H +ATOM 5470 HB2 LEU A 341 -15.423 9.763 50.544 1.00 0.00 H +ATOM 5471 HB3 LEU A 341 -15.902 11.445 50.413 1.00 0.00 H +ATOM 5472 HG LEU A 341 -13.611 11.864 49.339 1.00 0.00 H +ATOM 5473 HD11 LEU A 341 -12.420 9.999 48.435 1.00 0.00 H +ATOM 5474 HD12 LEU A 341 -12.594 9.682 50.174 1.00 0.00 H +ATOM 5475 HD13 LEU A 341 -13.635 8.879 48.998 1.00 0.00 H +ATOM 5476 HD21 LEU A 341 -14.332 11.020 47.149 1.00 0.00 H +ATOM 5477 HD22 LEU A 341 -15.558 10.001 47.932 1.00 0.00 H +ATOM 5478 HD23 LEU A 341 -15.672 11.775 48.026 1.00 0.00 H +ATOM 5479 N GLY A 342 -12.877 12.981 51.943 1.00 0.00 N +ATOM 5480 CA GLY A 342 -12.510 14.380 52.065 1.00 0.00 C +ATOM 5481 C GLY A 342 -12.869 14.934 53.428 1.00 0.00 C +ATOM 5482 O GLY A 342 -12.992 16.146 53.604 1.00 0.00 O +ATOM 5483 H GLY A 342 -12.135 12.305 51.813 1.00 0.00 H +ATOM 5484 HA2 GLY A 342 -11.437 14.485 51.912 1.00 0.00 H +ATOM 5485 HA3 GLY A 342 -13.033 14.960 51.307 1.00 0.00 H +ATOM 5486 N GLY A 343 -13.042 14.031 54.389 1.00 0.00 N +ATOM 5487 CA GLY A 343 -13.444 14.384 55.735 1.00 0.00 C +ATOM 5488 C GLY A 343 -14.707 15.218 55.808 1.00 0.00 C +ATOM 5489 O GLY A 343 -14.894 15.974 56.756 1.00 0.00 O +ATOM 5490 H GLY A 343 -12.903 13.054 54.174 1.00 0.00 H +ATOM 5491 HA2 GLY A 343 -13.603 13.466 56.299 1.00 0.00 H +ATOM 5492 HA3 GLY A 343 -12.632 14.938 56.206 1.00 0.00 H +ATOM 5493 N GLU A 344 -15.579 15.091 54.814 1.00 0.00 N +ATOM 5494 CA GLU A 344 -16.763 15.941 54.753 1.00 0.00 C +ATOM 5495 C GLU A 344 -18.020 15.172 54.356 1.00 0.00 C +ATOM 5496 O GLU A 344 -19.123 15.488 54.811 1.00 0.00 O +ATOM 5497 CB GLU A 344 -16.525 17.101 53.778 1.00 0.00 C +ATOM 5498 CG GLU A 344 -15.461 18.094 54.243 1.00 0.00 C +ATOM 5499 CD GLU A 344 -15.156 19.170 53.217 1.00 0.00 C +ATOM 5500 OE1 GLU A 344 -14.726 20.273 53.623 1.00 0.00 O +ATOM 5501 OE2 GLU A 344 -15.337 18.912 52.008 1.00 0.00 O +ATOM 5502 H GLU A 344 -15.380 14.478 54.036 1.00 0.00 H +ATOM 5503 HA GLU A 344 -16.967 16.355 55.728 1.00 0.00 H +ATOM 5504 HB2 GLU A 344 -16.196 16.666 52.835 1.00 0.00 H +ATOM 5505 HB3 GLU A 344 -17.446 17.632 53.586 1.00 0.00 H +ATOM 5506 HG2 GLU A 344 -15.834 18.628 55.101 1.00 0.00 H +ATOM 5507 HG3 GLU A 344 -14.544 17.612 54.550 1.00 0.00 H +ATOM 5508 N TYR A 345 -17.845 14.155 53.517 1.00 0.00 N +ATOM 5509 CA TYR A 345 -18.972 13.405 52.973 1.00 0.00 C +ATOM 5510 C TYR A 345 -18.876 11.926 53.337 1.00 0.00 C +ATOM 5511 O TYR A 345 -18.117 11.178 52.720 1.00 0.00 O +ATOM 5512 CB TYR A 345 -19.037 13.586 51.453 1.00 0.00 C +ATOM 5513 CG TYR A 345 -18.744 15.007 51.015 1.00 0.00 C +ATOM 5514 CD1 TYR A 345 -19.742 15.976 51.019 1.00 0.00 C +ATOM 5515 CD2 TYR A 345 -17.467 15.381 50.608 1.00 0.00 C +ATOM 5516 CE1 TYR A 345 -19.477 17.278 50.631 1.00 0.00 C +ATOM 5517 CE2 TYR A 345 -17.193 16.680 50.217 1.00 0.00 C +ATOM 5518 CZ TYR A 345 -18.201 17.624 50.232 1.00 0.00 C +ATOM 5519 OH TYR A 345 -17.934 18.917 49.843 1.00 0.00 O +ATOM 5520 H TYR A 345 -16.922 13.945 53.163 1.00 0.00 H +ATOM 5521 HA TYR A 345 -19.899 13.843 53.327 1.00 0.00 H +ATOM 5522 HB2 TYR A 345 -18.307 12.937 50.968 1.00 0.00 H +ATOM 5523 HB3 TYR A 345 -20.026 13.290 51.101 1.00 0.00 H +ATOM 5524 HD1 TYR A 345 -20.742 15.717 51.335 1.00 0.00 H +ATOM 5525 HD2 TYR A 345 -16.673 14.650 50.589 1.00 0.00 H +ATOM 5526 HE1 TYR A 345 -20.261 18.022 50.649 1.00 0.00 H +ATOM 5527 HE2 TYR A 345 -16.196 16.956 49.905 1.00 0.00 H +ATOM 5528 HH TYR A 345 -17.006 19.063 49.634 1.00 0.00 H +ATOM 5529 N PRO A 346 -19.650 11.503 54.352 1.00 0.00 N +ATOM 5530 CA PRO A 346 -19.643 10.123 54.849 1.00 0.00 C +ATOM 5531 C PRO A 346 -20.271 9.151 53.857 1.00 0.00 C +ATOM 5532 O PRO A 346 -21.288 9.472 53.242 1.00 0.00 O +ATOM 5533 CB PRO A 346 -20.478 10.210 56.130 1.00 0.00 C +ATOM 5534 CG PRO A 346 -21.410 11.340 55.880 1.00 0.00 C +ATOM 5535 CD PRO A 346 -20.618 12.343 55.080 1.00 0.00 C +ATOM 5536 HA PRO A 346 -18.631 9.807 55.083 1.00 0.00 H +ATOM 5537 HB2 PRO A 346 -21.014 9.282 56.336 1.00 0.00 H +ATOM 5538 HB3 PRO A 346 -19.826 10.454 56.968 1.00 0.00 H +ATOM 5539 HG2 PRO A 346 -22.245 10.985 55.273 1.00 0.00 H +ATOM 5540 HG3 PRO A 346 -21.805 11.759 56.802 1.00 0.00 H +ATOM 5541 HD2 PRO A 346 -21.295 12.873 54.411 1.00 0.00 H +ATOM 5542 HD3 PRO A 346 -20.094 13.029 55.735 1.00 0.00 H +ATOM 5543 N LEU A 347 -19.673 7.974 53.712 1.00 0.00 N +ATOM 5544 CA LEU A 347 -20.159 6.978 52.764 1.00 0.00 C +ATOM 5545 C LEU A 347 -20.443 5.646 53.445 1.00 0.00 C +ATOM 5546 O LEU A 347 -19.683 5.205 54.305 1.00 0.00 O +ATOM 5547 CB LEU A 347 -19.143 6.769 51.635 1.00 0.00 C +ATOM 5548 CG LEU A 347 -18.667 8.007 50.872 1.00 0.00 C +ATOM 5549 CD1 LEU A 347 -17.627 7.632 49.827 1.00 0.00 C +ATOM 5550 CD2 LEU A 347 -19.843 8.716 50.228 1.00 0.00 C +ATOM 5551 H LEU A 347 -18.914 7.727 54.314 1.00 0.00 H +ATOM 5552 HA LEU A 347 -21.092 7.311 52.310 1.00 0.00 H +ATOM 5553 HB2 LEU A 347 -18.263 6.289 52.067 1.00 0.00 H +ATOM 5554 HB3 LEU A 347 -19.574 6.064 50.922 1.00 0.00 H +ATOM 5555 HG LEU A 347 -18.190 8.695 51.570 1.00 0.00 H +ATOM 5556 HD11 LEU A 347 -17.285 8.526 49.305 1.00 0.00 H +ATOM 5557 HD12 LEU A 347 -16.774 7.169 50.322 1.00 0.00 H +ATOM 5558 HD13 LEU A 347 -18.053 6.930 49.109 1.00 0.00 H +ATOM 5559 HD21 LEU A 347 -19.479 9.512 49.578 1.00 0.00 H +ATOM 5560 HD22 LEU A 347 -20.426 8.011 49.633 1.00 0.00 H +ATOM 5561 HD23 LEU A 347 -20.486 9.166 50.975 1.00 0.00 H +ATOM 5562 N GLU A 348 -21.537 5.006 53.054 1.00 0.00 N +ATOM 5563 CA GLU A 348 -21.836 3.666 53.537 1.00 0.00 C +ATOM 5564 C GLU A 348 -21.158 2.628 52.646 1.00 0.00 C +ATOM 5565 O GLU A 348 -20.752 2.932 51.525 1.00 0.00 O +ATOM 5566 CB GLU A 348 -23.345 3.433 53.582 1.00 0.00 C +ATOM 5567 CG GLU A 348 -24.095 4.421 54.460 1.00 0.00 C +ATOM 5568 CD GLU A 348 -24.538 3.832 55.790 1.00 0.00 C +ATOM 5569 OE1 GLU A 348 -23.714 3.205 56.509 1.00 0.00 O +ATOM 5570 OE2 GLU A 348 -25.731 3.998 56.113 1.00 0.00 O +ATOM 5571 H GLU A 348 -22.130 5.397 52.335 1.00 0.00 H +ATOM 5572 HA GLU A 348 -21.462 3.548 54.555 1.00 0.00 H +ATOM 5573 HB2 GLU A 348 -23.731 3.516 52.565 1.00 0.00 H +ATOM 5574 HB3 GLU A 348 -23.554 2.422 53.932 1.00 0.00 H +ATOM 5575 HG2 GLU A 348 -23.503 5.315 54.658 1.00 0.00 H +ATOM 5576 HG3 GLU A 348 -24.983 4.744 53.913 1.00 0.00 H +ATOM 5577 N LYS A 349 -21.023 1.411 53.160 1.00 0.00 N +ATOM 5578 CA LYS A 349 -20.436 0.315 52.403 1.00 0.00 C +ATOM 5579 C LYS A 349 -21.208 0.099 51.104 1.00 0.00 C +ATOM 5580 O LYS A 349 -22.440 0.045 51.110 1.00 0.00 O +ATOM 5581 CB LYS A 349 -20.427 -0.964 53.246 1.00 0.00 C +ATOM 5582 CG LYS A 349 -19.827 -2.173 52.561 1.00 0.00 C +ATOM 5583 CD LYS A 349 -19.947 -3.421 53.428 1.00 0.00 C +ATOM 5584 CE LYS A 349 -19.371 -4.645 52.724 1.00 0.00 C +ATOM 5585 NZ LYS A 349 -19.544 -5.896 53.512 1.00 0.00 N +ATOM 5586 H LYS A 349 -21.351 1.230 54.099 1.00 0.00 H +ATOM 5587 HA LYS A 349 -19.405 0.580 52.165 1.00 0.00 H +ATOM 5588 HB2 LYS A 349 -19.864 -0.770 54.160 1.00 0.00 H +ATOM 5589 HB3 LYS A 349 -21.455 -1.196 53.530 1.00 0.00 H +ATOM 5590 HG2 LYS A 349 -20.347 -2.363 51.622 1.00 0.00 H +ATOM 5591 HG3 LYS A 349 -18.804 -1.942 52.346 1.00 0.00 H +ATOM 5592 HD2 LYS A 349 -19.409 -3.261 54.364 1.00 0.00 H +ATOM 5593 HD3 LYS A 349 -21.000 -3.601 53.651 1.00 0.00 H +ATOM 5594 HE2 LYS A 349 -19.855 -4.759 51.753 1.00 0.00 H +ATOM 5595 HE3 LYS A 349 -18.305 -4.471 52.563 1.00 0.00 H +ATOM 5596 HZ1 LYS A 349 -20.524 -6.137 53.558 1.00 0.00 H +ATOM 5597 HZ2 LYS A 349 -19.025 -6.647 53.080 1.00 0.00 H +ATOM 5598 HZ3 LYS A 349 -19.185 -5.745 54.446 1.00 0.00 H +ATOM 5599 N GLY A 350 -20.486 0.008 49.990 1.00 0.00 N +ATOM 5600 CA GLY A 350 -21.102 -0.278 48.704 1.00 0.00 C +ATOM 5601 C GLY A 350 -21.670 0.926 47.974 1.00 0.00 C +ATOM 5602 O GLY A 350 -22.364 0.777 46.967 1.00 0.00 O +ATOM 5603 H GLY A 350 -19.483 0.097 50.035 1.00 0.00 H +ATOM 5604 HA2 GLY A 350 -20.340 -0.724 48.065 1.00 0.00 H +ATOM 5605 HA3 GLY A 350 -21.898 -1.012 48.838 1.00 0.00 H +ATOM 5606 N ASP A 351 -21.381 2.121 48.480 1.00 0.00 N +ATOM 5607 CA ASP A 351 -21.809 3.358 47.828 1.00 0.00 C +ATOM 5608 C ASP A 351 -20.984 3.624 46.572 1.00 0.00 C +ATOM 5609 O ASP A 351 -19.815 3.252 46.499 1.00 0.00 O +ATOM 5610 CB ASP A 351 -21.705 4.537 48.796 1.00 0.00 C +ATOM 5611 CG ASP A 351 -22.914 4.656 49.698 1.00 0.00 C +ATOM 5612 OD1 ASP A 351 -23.726 3.703 49.746 1.00 0.00 O +ATOM 5613 OD2 ASP A 351 -23.055 5.707 50.359 1.00 0.00 O +ATOM 5614 H ASP A 351 -20.854 2.192 49.340 1.00 0.00 H +ATOM 5615 HA ASP A 351 -22.850 3.255 47.519 1.00 0.00 H +ATOM 5616 HB2 ASP A 351 -20.794 4.458 49.390 1.00 0.00 H +ATOM 5617 HB3 ASP A 351 -21.637 5.460 48.218 1.00 0.00 H +ATOM 5618 N GLU A 352 -21.588 4.281 45.588 1.00 0.00 N +ATOM 5619 CA GLU A 352 -20.960 4.408 44.278 1.00 0.00 C +ATOM 5620 C GLU A 352 -20.392 5.794 43.990 1.00 0.00 C +ATOM 5621 O GLU A 352 -21.044 6.812 44.224 1.00 0.00 O +ATOM 5622 CB GLU A 352 -21.963 4.026 43.192 1.00 0.00 C +ATOM 5623 CG GLU A 352 -22.566 2.650 43.408 1.00 0.00 C +ATOM 5624 CD GLU A 352 -23.447 2.208 42.265 1.00 0.00 C +ATOM 5625 OE1 GLU A 352 -23.477 2.906 41.231 1.00 0.00 O +ATOM 5626 OE2 GLU A 352 -24.107 1.157 42.403 1.00 0.00 O +ATOM 5627 H GLU A 352 -22.557 4.543 45.675 1.00 0.00 H +ATOM 5628 HA GLU A 352 -20.146 3.687 44.200 1.00 0.00 H +ATOM 5629 HB2 GLU A 352 -22.766 4.764 43.163 1.00 0.00 H +ATOM 5630 HB3 GLU A 352 -21.440 4.042 42.235 1.00 0.00 H +ATOM 5631 HG2 GLU A 352 -21.760 1.924 43.526 1.00 0.00 H +ATOM 5632 HG3 GLU A 352 -23.167 2.650 44.318 1.00 0.00 H +ATOM 5633 N LEU A 353 -19.167 5.818 43.477 1.00 0.00 N +ATOM 5634 CA LEU A 353 -18.532 7.059 43.053 1.00 0.00 C +ATOM 5635 C LEU A 353 -18.289 7.052 41.548 1.00 0.00 C +ATOM 5636 O LEU A 353 -18.002 6.005 40.967 1.00 0.00 O +ATOM 5637 CB LEU A 353 -17.206 7.268 43.784 1.00 0.00 C +ATOM 5638 CG LEU A 353 -17.191 7.248 45.312 1.00 0.00 C +ATOM 5639 CD1 LEU A 353 -15.768 7.422 45.813 1.00 0.00 C +ATOM 5640 CD2 LEU A 353 -18.100 8.324 45.882 1.00 0.00 C +ATOM 5641 H LEU A 353 -18.695 4.957 43.277 1.00 0.00 H +ATOM 5642 HA LEU A 353 -19.173 7.909 43.283 1.00 0.00 H +ATOM 5643 HB2 LEU A 353 -16.521 6.494 43.440 1.00 0.00 H +ATOM 5644 HB3 LEU A 353 -16.795 8.224 43.453 1.00 0.00 H +ATOM 5645 HG LEU A 353 -17.550 6.279 45.661 1.00 0.00 H +ATOM 5646 HD11 LEU A 353 -15.761 7.468 46.902 1.00 0.00 H +ATOM 5647 HD12 LEU A 353 -15.164 6.569 45.499 1.00 0.00 H +ATOM 5648 HD13 LEU A 353 -15.322 8.325 45.417 1.00 0.00 H +ATOM 5649 HD21 LEU A 353 -18.031 8.332 46.969 1.00 0.00 H +ATOM 5650 HD22 LEU A 353 -17.812 9.302 45.496 1.00 0.00 H +ATOM 5651 HD23 LEU A 353 -19.128 8.110 45.607 1.00 0.00 H +ATOM 5652 N MET A 354 -18.411 8.221 40.924 1.00 0.00 N +ATOM 5653 CA MET A 354 -18.019 8.404 39.528 1.00 0.00 C +ATOM 5654 C MET A 354 -16.887 9.418 39.440 1.00 0.00 C +ATOM 5655 O MET A 354 -17.039 10.556 39.886 1.00 0.00 O +ATOM 5656 CB MET A 354 -19.196 8.880 38.669 1.00 0.00 C +ATOM 5657 CG MET A 354 -20.274 7.847 38.352 1.00 0.00 C +ATOM 5658 SD MET A 354 -19.717 6.459 37.340 1.00 0.00 S +ATOM 5659 CE MET A 354 -18.802 7.313 36.067 1.00 0.00 C +ATOM 5660 H MET A 354 -18.636 9.042 41.461 1.00 0.00 H +ATOM 5661 HA MET A 354 -17.656 7.467 39.107 1.00 0.00 H +ATOM 5662 HB2 MET A 354 -19.684 9.696 39.202 1.00 0.00 H +ATOM 5663 HB3 MET A 354 -18.818 9.308 37.742 1.00 0.00 H +ATOM 5664 HG2 MET A 354 -20.630 7.431 39.284 1.00 0.00 H +ATOM 5665 HG3 MET A 354 -21.101 8.342 37.844 1.00 0.00 H +ATOM 5666 HE1 MET A 354 -18.544 6.608 35.277 1.00 0.00 H +ATOM 5667 HE2 MET A 354 -19.411 8.114 35.648 1.00 0.00 H +ATOM 5668 HE3 MET A 354 -17.882 7.720 36.485 1.00 0.00 H +ATOM 5669 N VAL A 355 -15.754 9.011 38.872 1.00 0.00 N +ATOM 5670 CA VAL A 355 -14.646 9.938 38.645 1.00 0.00 C +ATOM 5671 C VAL A 355 -14.820 10.637 37.300 1.00 0.00 C +ATOM 5672 O VAL A 355 -14.599 10.041 36.245 1.00 0.00 O +ATOM 5673 CB VAL A 355 -13.284 9.230 38.677 1.00 0.00 C +ATOM 5674 CG1 VAL A 355 -12.168 10.224 38.390 1.00 0.00 C +ATOM 5675 CG2 VAL A 355 -13.073 8.557 40.018 1.00 0.00 C +ATOM 5676 H VAL A 355 -15.670 8.065 38.526 1.00 0.00 H +ATOM 5677 HA VAL A 355 -14.637 10.694 39.433 1.00 0.00 H +ATOM 5678 HB VAL A 355 -13.264 8.461 37.902 1.00 0.00 H +ATOM 5679 HG11 VAL A 355 -12.013 10.821 39.280 1.00 0.00 H +ATOM 5680 HG12 VAL A 355 -11.248 9.677 38.184 1.00 0.00 H +ATOM 5681 HG13 VAL A 355 -12.361 10.874 37.538 1.00 0.00 H +ATOM 5682 HG21 VAL A 355 -12.063 8.150 40.073 1.00 0.00 H +ATOM 5683 HG22 VAL A 355 -13.203 9.276 40.828 1.00 0.00 H +ATOM 5684 HG23 VAL A 355 -13.782 7.739 40.146 1.00 0.00 H +ATOM 5685 N LEU A 356 -15.236 11.899 37.346 1.00 0.00 N +ATOM 5686 CA LEU A 356 -15.477 12.670 36.133 1.00 0.00 C +ATOM 5687 C LEU A 356 -14.152 13.195 35.594 1.00 0.00 C +ATOM 5688 O LEU A 356 -13.711 14.288 35.950 1.00 0.00 O +ATOM 5689 CB LEU A 356 -16.454 13.816 36.412 1.00 0.00 C +ATOM 5690 CG LEU A 356 -17.152 14.492 35.232 1.00 0.00 C +ATOM 5691 CD1 LEU A 356 -17.857 13.472 34.348 1.00 0.00 C +ATOM 5692 CD2 LEU A 356 -18.141 15.531 35.743 1.00 0.00 C +ATOM 5693 H LEU A 356 -15.400 12.350 38.237 1.00 0.00 H +ATOM 5694 HA LEU A 356 -15.921 12.000 35.398 1.00 0.00 H +ATOM 5695 HB2 LEU A 356 -17.242 13.411 37.050 1.00 0.00 H +ATOM 5696 HB3 LEU A 356 -15.954 14.584 37.002 1.00 0.00 H +ATOM 5697 HG LEU A 356 -16.399 15.005 34.633 1.00 0.00 H +ATOM 5698 HD11 LEU A 356 -17.130 12.842 33.837 1.00 0.00 H +ATOM 5699 HD12 LEU A 356 -18.529 12.854 34.944 1.00 0.00 H +ATOM 5700 HD13 LEU A 356 -18.439 13.990 33.585 1.00 0.00 H +ATOM 5701 HD21 LEU A 356 -18.509 16.132 34.912 1.00 0.00 H +ATOM 5702 HD22 LEU A 356 -18.984 15.042 36.233 1.00 0.00 H +ATOM 5703 HD23 LEU A 356 -17.655 16.180 36.469 1.00 0.00 H +ATOM 5704 N ILE A 357 -13.520 12.400 34.737 1.00 0.00 N +ATOM 5705 CA ILE A 357 -12.153 12.668 34.299 1.00 0.00 C +ATOM 5706 C ILE A 357 -11.940 14.024 33.601 1.00 0.00 C +ATOM 5707 O ILE A 357 -10.926 14.674 33.848 1.00 0.00 O +ATOM 5708 CB ILE A 357 -11.647 11.543 33.370 1.00 0.00 C +ATOM 5709 CG1 ILE A 357 -12.097 10.180 33.898 1.00 0.00 C +ATOM 5710 CG2 ILE A 357 -10.136 11.579 33.266 1.00 0.00 C +ATOM 5711 CD1 ILE A 357 -11.426 9.006 33.217 1.00 0.00 C +ATOM 5712 H ILE A 357 -13.945 11.523 34.467 1.00 0.00 H +ATOM 5713 HA ILE A 357 -11.532 12.660 35.196 1.00 0.00 H +ATOM 5714 HB ILE A 357 -12.063 11.667 32.373 1.00 0.00 H +ATOM 5715 HG12 ILE A 357 -11.888 10.110 34.967 1.00 0.00 H +ATOM 5716 HG13 ILE A 357 -13.156 10.091 33.771 1.00 0.00 H +ATOM 5717 HG21 ILE A 357 -9.774 10.936 32.466 1.00 0.00 H +ATOM 5718 HG22 ILE A 357 -9.796 12.584 33.050 1.00 0.00 H +ATOM 5719 HG23 ILE A 357 -9.685 11.273 34.211 1.00 0.00 H +ATOM 5720 HD11 ILE A 357 -12.105 8.156 33.213 1.00 0.00 H +ATOM 5721 HD12 ILE A 357 -11.176 9.258 32.192 1.00 0.00 H +ATOM 5722 HD13 ILE A 357 -10.518 8.737 33.746 1.00 0.00 H +ATOM 5723 N PRO A 358 -12.880 14.464 32.738 1.00 0.00 N +ATOM 5724 CA PRO A 358 -12.618 15.775 32.127 1.00 0.00 C +ATOM 5725 C PRO A 358 -12.585 16.936 33.130 1.00 0.00 C +ATOM 5726 O PRO A 358 -11.837 17.891 32.919 1.00 0.00 O +ATOM 5727 CB PRO A 358 -13.786 15.941 31.144 1.00 0.00 C +ATOM 5728 CG PRO A 358 -14.213 14.552 30.831 1.00 0.00 C +ATOM 5729 CD PRO A 358 -14.050 13.809 32.121 1.00 0.00 C +ATOM 5730 HA PRO A 358 -11.680 15.735 31.570 1.00 0.00 H +ATOM 5731 HB2 PRO A 358 -14.609 16.462 31.634 1.00 0.00 H +ATOM 5732 HB3 PRO A 358 -13.483 16.479 30.245 1.00 0.00 H +ATOM 5733 HG2 PRO A 358 -15.246 14.519 30.482 1.00 0.00 H +ATOM 5734 HG3 PRO A 358 -13.555 14.127 30.073 1.00 0.00 H +ATOM 5735 HD2 PRO A 358 -14.932 13.917 32.752 1.00 0.00 H +ATOM 5736 HD3 PRO A 358 -13.829 12.778 31.895 1.00 0.00 H +ATOM 5737 N GLN A 359 -13.372 16.854 34.201 1.00 0.00 N +ATOM 5738 CA GLN A 359 -13.410 17.923 35.203 1.00 0.00 C +ATOM 5739 C GLN A 359 -12.213 17.858 36.151 1.00 0.00 C +ATOM 5740 O GLN A 359 -11.755 18.884 36.650 1.00 0.00 O +ATOM 5741 CB GLN A 359 -14.715 17.868 35.997 1.00 0.00 C +ATOM 5742 CG GLN A 359 -15.922 18.389 35.227 1.00 0.00 C +ATOM 5743 CD GLN A 359 -15.928 19.901 35.098 1.00 0.00 C +ATOM 5744 NE2 GLN A 359 -16.165 20.396 33.887 1.00 0.00 N +ATOM 5745 OE1 GLN A 359 -15.719 20.614 36.078 1.00 0.00 O +ATOM 5746 H GLN A 359 -13.951 16.039 34.345 1.00 0.00 H +ATOM 5747 HA GLN A 359 -13.368 18.888 34.695 1.00 0.00 H +ATOM 5748 HB2 GLN A 359 -14.903 16.839 36.306 1.00 0.00 H +ATOM 5749 HB3 GLN A 359 -14.597 18.467 36.896 1.00 0.00 H +ATOM 5750 HG2 GLN A 359 -15.935 17.921 34.247 1.00 0.00 H +ATOM 5751 HG3 GLN A 359 -16.828 18.101 35.750 1.00 0.00 H +ATOM 5752 HE21 GLN A 359 -16.262 21.401 33.795 1.00 0.00 H +ATOM 5753 HE22 GLN A 359 -16.348 19.788 33.107 1.00 0.00 H +ATOM 5754 N LEU A 360 -11.717 16.648 36.397 1.00 0.00 N +ATOM 5755 CA LEU A 360 -10.495 16.458 37.170 1.00 0.00 C +ATOM 5756 C LEU A 360 -9.343 17.199 36.510 1.00 0.00 C +ATOM 5757 O LEU A 360 -8.516 17.823 37.180 1.00 0.00 O +ATOM 5758 CB LEU A 360 -10.159 14.970 37.295 1.00 0.00 C +ATOM 5759 CG LEU A 360 -8.770 14.644 37.842 1.00 0.00 C +ATOM 5760 CD1 LEU A 360 -8.675 15.118 39.269 1.00 0.00 C +ATOM 5761 CD2 LEU A 360 -8.462 13.158 37.750 1.00 0.00 C +ATOM 5762 H LEU A 360 -12.157 15.833 35.994 1.00 0.00 H +ATOM 5763 HA LEU A 360 -10.642 16.873 38.165 1.00 0.00 H +ATOM 5764 HB2 LEU A 360 -10.921 14.491 37.907 1.00 0.00 H +ATOM 5765 HB3 LEU A 360 -10.223 14.526 36.303 1.00 0.00 H +ATOM 5766 HG LEU A 360 -8.011 15.157 37.255 1.00 0.00 H +ATOM 5767 HD11 LEU A 360 -7.638 15.040 39.592 1.00 0.00 H +ATOM 5768 HD12 LEU A 360 -8.973 16.160 39.371 1.00 0.00 H +ATOM 5769 HD13 LEU A 360 -9.263 14.495 39.930 1.00 0.00 H +ATOM 5770 HD21 LEU A 360 -7.447 12.968 38.098 1.00 0.00 H +ATOM 5771 HD22 LEU A 360 -9.165 12.577 38.340 1.00 0.00 H +ATOM 5772 HD23 LEU A 360 -8.533 12.837 36.709 1.00 0.00 H +ATOM 5773 N HID A 361 -9.310 17.133 35.183 1.00 0.00 N +ATOM 5774 CA HID A 361 -8.237 17.730 34.396 1.00 0.00 C +ATOM 5775 C HID A 361 -8.424 19.231 34.196 1.00 0.00 C +ATOM 5776 O HID A 361 -7.598 19.882 33.562 1.00 0.00 O +ATOM 5777 CB HID A 361 -8.134 17.037 33.038 1.00 0.00 C +ATOM 5778 CG HID A 361 -7.765 15.587 33.122 1.00 0.00 C +ATOM 5779 CD2 HID A 361 -7.273 14.848 34.145 1.00 0.00 C +ATOM 5780 ND1 HID A 361 -7.885 14.727 32.052 1.00 0.00 N +ATOM 5781 CE1 HID A 361 -7.484 13.521 32.411 1.00 0.00 C +ATOM 5782 NE2 HID A 361 -7.109 13.566 33.678 1.00 0.00 N +ATOM 5783 H HID A 361 -10.017 16.600 34.697 1.00 0.00 H +ATOM 5784 HA HID A 361 -7.294 17.585 34.923 1.00 0.00 H +ATOM 5785 HB2 HID A 361 -9.089 17.132 32.519 1.00 0.00 H +ATOM 5786 HB3 HID A 361 -7.383 17.545 32.459 1.00 0.00 H +ATOM 5787 HD1 HID A 361 -8.225 14.982 31.134 1.00 0.00 H +ATOM 5788 HD2 HID A 361 -7.052 15.198 35.140 1.00 0.00 H +ATOM 5789 HE1 HID A 361 -7.462 12.647 31.775 1.00 0.00 H +ATOM 5790 N ARG A 362 -9.512 19.772 34.736 1.00 0.00 N +ATOM 5791 CA ARG A 362 -9.765 21.208 34.684 1.00 0.00 C +ATOM 5792 C ARG A 362 -9.695 21.817 36.081 1.00 0.00 C +ATOM 5793 O ARG A 362 -10.110 22.957 36.295 1.00 0.00 O +ATOM 5794 CB ARG A 362 -11.123 21.489 34.035 1.00 0.00 C +ATOM 5795 CG ARG A 362 -11.112 21.336 32.518 1.00 0.00 C +ATOM 5796 CD ARG A 362 -12.511 21.209 31.927 1.00 0.00 C +ATOM 5797 NE ARG A 362 -12.469 21.145 30.467 1.00 0.00 N +ATOM 5798 CZ ARG A 362 -12.135 20.060 29.772 1.00 0.00 C +ATOM 5799 NH1 ARG A 362 -11.808 18.937 30.398 1.00 0.00 N +ATOM 5800 NH2 ARG A 362 -12.121 20.096 28.447 1.00 0.00 N +ATOM 5801 H ARG A 362 -10.162 19.194 35.252 1.00 0.00 H +ATOM 5802 HA ARG A 362 -9.004 21.712 34.091 1.00 0.00 H +ATOM 5803 HB2 ARG A 362 -11.863 20.813 34.466 1.00 0.00 H +ATOM 5804 HB3 ARG A 362 -11.443 22.510 34.248 1.00 0.00 H +ATOM 5805 HG2 ARG A 362 -10.612 22.200 32.078 1.00 0.00 H +ATOM 5806 HG3 ARG A 362 -10.540 20.446 32.257 1.00 0.00 H +ATOM 5807 HD2 ARG A 362 -13.007 20.325 32.330 1.00 0.00 H +ATOM 5808 HD3 ARG A 362 -13.094 22.085 32.215 1.00 0.00 H +ATOM 5809 HE ARG A 362 -12.699 21.994 29.965 1.00 0.00 H +ATOM 5810 HH11 ARG A 362 -11.794 18.912 31.406 1.00 0.00 H +ATOM 5811 HH12 ARG A 362 -11.542 18.126 29.860 1.00 0.00 H +ATOM 5812 HH21 ARG A 362 -12.356 20.956 27.972 1.00 0.00 H +ATOM 5813 HH22 ARG A 362 -11.870 19.272 27.921 1.00 0.00 H +ATOM 5814 N ASP A 363 -9.164 21.042 37.025 1.00 0.00 N +ATOM 5815 CA ASP A 363 -8.975 21.498 38.398 1.00 0.00 C +ATOM 5816 C ASP A 363 -7.950 22.623 38.414 1.00 0.00 C +ATOM 5817 O ASP A 363 -6.755 22.381 38.236 1.00 0.00 O +ATOM 5818 CB ASP A 363 -8.523 20.340 39.299 1.00 0.00 C +ATOM 5819 CG ASP A 363 -8.709 20.634 40.783 1.00 0.00 C +ATOM 5820 OD1 ASP A 363 -8.844 21.819 41.153 1.00 0.00 O +ATOM 5821 OD2 ASP A 363 -8.718 19.672 41.584 1.00 0.00 O +ATOM 5822 H ASP A 363 -8.862 20.107 36.793 1.00 0.00 H +ATOM 5823 HA ASP A 363 -9.933 21.864 38.772 1.00 0.00 H +ATOM 5824 HB2 ASP A 363 -9.146 19.474 39.072 1.00 0.00 H +ATOM 5825 HB3 ASP A 363 -7.486 20.070 39.098 1.00 0.00 H +ATOM 5826 N LYS A 364 -8.421 23.850 38.623 1.00 0.00 N +ATOM 5827 CA LYS A 364 -7.553 25.022 38.573 1.00 0.00 C +ATOM 5828 C LYS A 364 -6.510 25.026 39.687 1.00 0.00 C +ATOM 5829 O LYS A 364 -5.463 25.661 39.557 1.00 0.00 O +ATOM 5830 CB LYS A 364 -8.385 26.303 38.635 1.00 0.00 C +ATOM 5831 CG LYS A 364 -9.278 26.502 37.432 1.00 0.00 C +ATOM 5832 CD LYS A 364 -10.130 27.743 37.572 1.00 0.00 C +ATOM 5833 CE LYS A 364 -11.066 27.887 36.384 1.00 0.00 C +ATOM 5834 NZ LYS A 364 -11.955 29.074 36.518 1.00 0.00 N +ATOM 5835 H LYS A 364 -9.413 23.985 38.753 1.00 0.00 H +ATOM 5836 HA LYS A 364 -7.019 24.998 37.625 1.00 0.00 H +ATOM 5837 HB2 LYS A 364 -8.993 26.286 39.541 1.00 0.00 H +ATOM 5838 HB3 LYS A 364 -7.707 27.156 38.698 1.00 0.00 H +ATOM 5839 HG2 LYS A 364 -8.663 26.591 36.536 1.00 0.00 H +ATOM 5840 HG3 LYS A 364 -9.937 25.640 37.321 1.00 0.00 H +ATOM 5841 HD2 LYS A 364 -10.722 27.673 38.486 1.00 0.00 H +ATOM 5842 HD3 LYS A 364 -9.483 28.620 37.631 1.00 0.00 H +ATOM 5843 HE2 LYS A 364 -10.485 27.961 35.463 1.00 0.00 H +ATOM 5844 HE3 LYS A 364 -11.684 26.989 36.332 1.00 0.00 H +ATOM 5845 HZ1 LYS A 364 -12.042 29.324 37.493 1.00 0.00 H +ATOM 5846 HZ2 LYS A 364 -11.559 29.853 36.009 1.00 0.00 H +ATOM 5847 HZ3 LYS A 364 -12.869 28.856 36.143 1.00 0.00 H +ATOM 5848 N THR A 365 -6.790 24.311 40.775 1.00 0.00 N +ATOM 5849 CA THR A 365 -5.866 24.249 41.905 1.00 0.00 C +ATOM 5850 C THR A 365 -4.778 23.202 41.668 1.00 0.00 C +ATOM 5851 O THR A 365 -4.157 22.712 42.609 1.00 0.00 O +ATOM 5852 CB THR A 365 -6.607 23.940 43.237 1.00 0.00 C +ATOM 5853 CG2 THR A 365 -7.643 25.014 43.541 1.00 0.00 C +ATOM 5854 OG1 THR A 365 -7.261 22.667 43.156 1.00 0.00 O +ATOM 5855 H THR A 365 -7.648 23.779 40.822 1.00 0.00 H +ATOM 5856 HA THR A 365 -5.375 25.217 42.015 1.00 0.00 H +ATOM 5857 HB THR A 365 -5.887 23.918 44.056 1.00 0.00 H +ATOM 5858 HG1 THR A 365 -7.873 22.652 42.410 1.00 0.00 H +ATOM 5859 HG21 THR A 365 -8.112 24.801 44.502 1.00 0.00 H +ATOM 5860 HG22 THR A 365 -7.159 25.990 43.595 1.00 0.00 H +ATOM 5861 HG23 THR A 365 -8.415 25.035 42.771 1.00 0.00 H +ATOM 5862 N ILE A 366 -4.556 22.868 40.400 1.00 0.00 N +ATOM 5863 CA ILE A 366 -3.541 21.897 39.996 1.00 0.00 C +ATOM 5864 C ILE A 366 -2.890 22.350 38.689 1.00 0.00 C +ATOM 5865 O ILE A 366 -1.685 22.194 38.484 1.00 0.00 O +ATOM 5866 CB ILE A 366 -4.145 20.475 39.798 1.00 0.00 C +ATOM 5867 CG1 ILE A 366 -4.678 19.896 41.115 1.00 0.00 C +ATOM 5868 CG2 ILE A 366 -3.119 19.527 39.186 1.00 0.00 C +ATOM 5869 CD1 ILE A 366 -3.607 19.460 42.093 1.00 0.00 C +ATOM 5870 H ILE A 366 -5.118 23.290 39.676 1.00 0.00 H +ATOM 5871 HA ILE A 366 -2.752 21.857 40.747 1.00 0.00 H +ATOM 5872 HB ILE A 366 -4.984 20.549 39.107 1.00 0.00 H +ATOM 5873 HG12 ILE A 366 -5.354 20.598 41.598 1.00 0.00 H +ATOM 5874 HG13 ILE A 366 -5.282 19.021 40.876 1.00 0.00 H +ATOM 5875 HG21 ILE A 366 -3.520 18.527 39.217 1.00 0.00 H +ATOM 5876 HG22 ILE A 366 -2.935 19.781 38.143 1.00 0.00 H +ATOM 5877 HG23 ILE A 366 -2.177 19.559 39.734 1.00 0.00 H +ATOM 5878 HD11 ILE A 366 -4.064 19.273 43.065 1.00 0.00 H +ATOM 5879 HD12 ILE A 366 -3.164 18.528 41.749 1.00 0.00 H +ATOM 5880 HD13 ILE A 366 -2.844 20.227 42.213 1.00 0.00 H +ATOM 5881 N TRP A 367 -3.702 22.931 37.811 1.00 0.00 N +ATOM 5882 CA TRP A 367 -3.281 23.207 36.444 1.00 0.00 C +ATOM 5883 C TRP A 367 -3.180 24.696 36.102 1.00 0.00 C +ATOM 5884 O TRP A 367 -2.699 25.057 35.027 1.00 0.00 O +ATOM 5885 CB TRP A 367 -4.245 22.534 35.462 1.00 0.00 C +ATOM 5886 CG TRP A 367 -4.378 21.043 35.627 1.00 0.00 C +ATOM 5887 CD1 TRP A 367 -5.416 20.367 36.204 1.00 0.00 C +ATOM 5888 CD2 TRP A 367 -3.443 20.046 35.195 1.00 0.00 C +ATOM 5889 CE2 TRP A 367 -3.980 18.789 35.543 1.00 0.00 C +ATOM 5890 CE3 TRP A 367 -2.204 20.094 34.548 1.00 0.00 C +ATOM 5891 NE1 TRP A 367 -5.186 19.012 36.156 1.00 0.00 N +ATOM 5892 CZ2 TRP A 367 -3.321 17.593 35.268 1.00 0.00 C +ATOM 5893 CZ3 TRP A 367 -1.550 18.904 34.276 1.00 0.00 C +ATOM 5894 CH2 TRP A 367 -2.111 17.671 34.635 1.00 0.00 C +ATOM 5895 H TRP A 367 -4.684 23.024 38.029 1.00 0.00 H +ATOM 5896 HA TRP A 367 -2.296 22.776 36.266 1.00 0.00 H +ATOM 5897 HB2 TRP A 367 -5.232 22.985 35.576 1.00 0.00 H +ATOM 5898 HB3 TRP A 367 -3.910 22.729 34.443 1.00 0.00 H +ATOM 5899 HD1 TRP A 367 -6.318 20.817 36.580 1.00 0.00 H +ATOM 5900 HE1 TRP A 367 -5.813 18.319 36.541 1.00 0.00 H +ATOM 5901 HE3 TRP A 367 -1.759 21.040 34.278 1.00 0.00 H +ATOM 5902 HZ2 TRP A 367 -3.745 16.641 35.543 1.00 0.00 H +ATOM 5903 HZ3 TRP A 367 -0.592 18.926 33.775 1.00 0.00 H +ATOM 5904 HH2 TRP A 367 -1.577 16.761 34.404 1.00 0.00 H +ATOM 5905 N GLY A 368 -3.635 25.556 37.005 1.00 0.00 N +ATOM 5906 CA GLY A 368 -3.652 26.983 36.742 1.00 0.00 C +ATOM 5907 C GLY A 368 -5.015 27.425 36.250 1.00 0.00 C +ATOM 5908 O GLY A 368 -5.952 26.630 36.217 1.00 0.00 O +ATOM 5909 H GLY A 368 -4.030 25.225 37.873 1.00 0.00 H +ATOM 5910 HA2 GLY A 368 -3.432 27.512 37.669 1.00 0.00 H +ATOM 5911 HA3 GLY A 368 -2.894 27.263 36.009 1.00 0.00 H +ATOM 5912 N ASP A 369 -5.136 28.693 35.869 1.00 0.00 N +ATOM 5913 CA ASP A 369 -6.414 29.217 35.396 1.00 0.00 C +ATOM 5914 C ASP A 369 -6.604 28.940 33.910 1.00 0.00 C +ATOM 5915 O ASP A 369 -7.729 28.934 33.410 1.00 0.00 O +ATOM 5916 CB ASP A 369 -6.521 30.721 35.664 1.00 0.00 C +ATOM 5917 CG ASP A 369 -6.562 31.050 37.144 1.00 0.00 C +ATOM 5918 OD1 ASP A 369 -6.901 30.156 37.950 1.00 0.00 O +ATOM 5919 OD2 ASP A 369 -6.260 32.207 37.502 1.00 0.00 O +ATOM 5920 H ASP A 369 -4.343 29.316 35.911 1.00 0.00 H +ATOM 5921 HA ASP A 369 -7.229 28.724 35.927 1.00 0.00 H +ATOM 5922 HB2 ASP A 369 -5.676 31.232 35.200 1.00 0.00 H +ATOM 5923 HB3 ASP A 369 -7.438 31.098 35.210 1.00 0.00 H +ATOM 5924 N ASP A 370 -5.497 28.704 33.214 1.00 0.00 N +ATOM 5925 CA ASP A 370 -5.523 28.456 31.777 1.00 0.00 C +ATOM 5926 C ASP A 370 -5.855 26.998 31.459 1.00 0.00 C +ATOM 5927 O ASP A 370 -5.163 26.353 30.670 1.00 0.00 O +ATOM 5928 CB ASP A 370 -4.176 28.845 31.152 1.00 0.00 C +ATOM 5929 CG ASP A 370 -2.999 28.111 31.783 1.00 0.00 C +ATOM 5930 OD1 ASP A 370 -1.970 27.934 31.096 1.00 0.00 O +ATOM 5931 OD2 ASP A 370 -3.104 27.705 32.960 1.00 0.00 O +ATOM 5932 H ASP A 370 -4.600 28.687 33.680 1.00 0.00 H +ATOM 5933 HA ASP A 370 -6.291 29.082 31.322 1.00 0.00 H +ATOM 5934 HB2 ASP A 370 -4.204 28.663 30.079 1.00 0.00 H +ATOM 5935 HB3 ASP A 370 -4.025 29.916 31.295 1.00 0.00 H +ATOM 5936 N VAL A 371 -6.922 26.484 32.065 1.00 0.00 N +ATOM 5937 CA VAL A 371 -7.279 25.077 31.915 1.00 0.00 C +ATOM 5938 C VAL A 371 -7.736 24.729 30.500 1.00 0.00 C +ATOM 5939 O VAL A 371 -7.344 23.697 29.955 1.00 0.00 O +ATOM 5940 CB VAL A 371 -8.388 24.662 32.911 1.00 0.00 C +ATOM 5941 CG1 VAL A 371 -7.802 24.429 34.298 1.00 0.00 C +ATOM 5942 CG2 VAL A 371 -9.504 25.704 32.956 1.00 0.00 C +ATOM 5943 H VAL A 371 -7.457 27.055 32.705 1.00 0.00 H +ATOM 5944 HA VAL A 371 -6.394 24.474 32.126 1.00 0.00 H +ATOM 5945 HB VAL A 371 -8.824 23.719 32.580 1.00 0.00 H +ATOM 5946 HG11 VAL A 371 -8.545 24.630 35.071 1.00 0.00 H +ATOM 5947 HG12 VAL A 371 -7.472 23.392 34.385 1.00 0.00 H +ATOM 5948 HG13 VAL A 371 -6.941 25.079 34.459 1.00 0.00 H +ATOM 5949 HG21 VAL A 371 -10.321 25.317 33.567 1.00 0.00 H +ATOM 5950 HG22 VAL A 371 -9.163 26.632 33.412 1.00 0.00 H +ATOM 5951 HG23 VAL A 371 -9.906 25.905 31.980 1.00 0.00 H +ATOM 5952 N GLU A 372 -8.552 25.591 29.901 1.00 0.00 N +ATOM 5953 CA GLU A 372 -9.143 25.288 28.601 1.00 0.00 C +ATOM 5954 C GLU A 372 -8.131 25.409 27.459 1.00 0.00 C +ATOM 5955 O GLU A 372 -8.367 24.906 26.359 1.00 0.00 O +ATOM 5956 CB GLU A 372 -10.346 26.200 28.337 1.00 0.00 C +ATOM 5957 CG GLU A 372 -11.481 26.068 29.355 1.00 0.00 C +ATOM 5958 CD GLU A 372 -12.256 24.762 29.234 1.00 0.00 C +ATOM 5959 OE1 GLU A 372 -12.064 24.031 28.237 1.00 0.00 O +ATOM 5960 OE2 GLU A 372 -13.068 24.468 30.140 1.00 0.00 O +ATOM 5961 H GLU A 372 -8.830 26.436 30.378 1.00 0.00 H +ATOM 5962 HA GLU A 372 -9.500 24.257 28.614 1.00 0.00 H +ATOM 5963 HB2 GLU A 372 -9.997 27.234 28.354 1.00 0.00 H +ATOM 5964 HB3 GLU A 372 -10.739 26.011 27.337 1.00 0.00 H +ATOM 5965 HG2 GLU A 372 -11.120 26.201 30.365 1.00 0.00 H +ATOM 5966 HG3 GLU A 372 -12.184 26.881 29.166 1.00 0.00 H +ATOM 5967 N GLU A 373 -7.003 26.059 27.727 1.00 0.00 N +ATOM 5968 CA GLU A 373 -6.003 26.322 26.695 1.00 0.00 C +ATOM 5969 C GLU A 373 -5.113 25.097 26.455 1.00 0.00 C +ATOM 5970 O GLU A 373 -4.778 24.366 27.389 1.00 0.00 O +ATOM 5971 CB GLU A 373 -5.162 27.546 27.086 1.00 0.00 C +ATOM 5972 CG GLU A 373 -3.840 27.702 26.340 1.00 0.00 C +ATOM 5973 CD GLU A 373 -2.921 28.735 26.974 1.00 0.00 C +ATOM 5974 OE1 GLU A 373 -2.473 28.517 28.123 1.00 0.00 O +ATOM 5975 OE2 GLU A 373 -2.649 29.765 26.320 1.00 0.00 O +ATOM 5976 H GLU A 373 -6.832 26.413 28.657 1.00 0.00 H +ATOM 5977 HA GLU A 373 -6.512 26.561 25.760 1.00 0.00 H +ATOM 5978 HB2 GLU A 373 -5.758 28.450 26.956 1.00 0.00 H +ATOM 5979 HB3 GLU A 373 -4.921 27.456 28.144 1.00 0.00 H +ATOM 5980 HG2 GLU A 373 -3.284 26.768 26.346 1.00 0.00 H +ATOM 5981 HG3 GLU A 373 -4.046 27.966 25.301 1.00 0.00 H +ATOM 5982 N PHE A 374 -4.737 24.875 25.197 1.00 0.00 N +ATOM 5983 CA PHE A 374 -3.954 23.702 24.818 1.00 0.00 C +ATOM 5984 C PHE A 374 -2.445 23.952 24.888 1.00 0.00 C +ATOM 5985 O PHE A 374 -1.830 24.370 23.909 1.00 0.00 O +ATOM 5986 CB PHE A 374 -4.346 23.250 23.408 1.00 0.00 C +ATOM 5987 CG PHE A 374 -3.744 21.934 22.999 1.00 0.00 C +ATOM 5988 CD1 PHE A 374 -4.351 20.742 23.350 1.00 0.00 C +ATOM 5989 CD2 PHE A 374 -2.580 21.888 22.252 1.00 0.00 C +ATOM 5990 CE1 PHE A 374 -3.800 19.528 22.972 1.00 0.00 C +ATOM 5991 CE2 PHE A 374 -2.027 20.678 21.875 1.00 0.00 C +ATOM 5992 CZ PHE A 374 -2.636 19.499 22.236 1.00 0.00 C +ATOM 5993 H PHE A 374 -5.023 25.515 24.471 1.00 0.00 H +ATOM 5994 HA PHE A 374 -4.195 22.881 25.495 1.00 0.00 H +ATOM 5995 HB2 PHE A 374 -5.432 23.148 23.370 1.00 0.00 H +ATOM 5996 HB3 PHE A 374 -4.076 24.020 22.684 1.00 0.00 H +ATOM 5997 HD1 PHE A 374 -5.246 20.761 23.922 1.00 0.00 H +ATOM 5998 HD2 PHE A 374 -2.108 22.805 21.932 1.00 0.00 H +ATOM 5999 HE1 PHE A 374 -4.293 18.604 23.241 1.00 0.00 H +ATOM 6000 HE2 PHE A 374 -1.141 20.634 21.269 1.00 0.00 H +ATOM 6001 HZ PHE A 374 -2.205 18.552 21.953 1.00 0.00 H +ATOM 6002 N ARG A 375 -1.851 23.689 26.047 1.00 0.00 N +ATOM 6003 CA ARG A 375 -0.409 23.838 26.210 1.00 0.00 C +ATOM 6004 C ARG A 375 0.259 22.519 26.571 1.00 0.00 C +ATOM 6005 O ARG A 375 0.274 22.127 27.736 1.00 0.00 O +ATOM 6006 CB ARG A 375 -0.083 24.878 27.286 1.00 0.00 C +ATOM 6007 CG ARG A 375 -0.091 26.323 26.818 1.00 0.00 C +ATOM 6008 CD ARG A 375 0.852 27.171 27.666 1.00 0.00 C +ATOM 6009 NE ARG A 375 0.792 26.811 29.083 1.00 0.00 N +ATOM 6010 CZ ARG A 375 1.766 26.185 29.740 1.00 0.00 C +ATOM 6011 NH1 ARG A 375 2.888 25.855 29.110 1.00 0.00 N +ATOM 6012 NH2 ARG A 375 1.621 25.893 31.026 1.00 0.00 N +ATOM 6013 H ARG A 375 -2.396 23.339 26.823 1.00 0.00 H +ATOM 6014 HA ARG A 375 0.049 24.209 25.295 1.00 0.00 H +ATOM 6015 HB2 ARG A 375 -0.745 24.754 28.145 1.00 0.00 H +ATOM 6016 HB3 ARG A 375 0.934 24.650 27.605 1.00 0.00 H +ATOM 6017 HG2 ARG A 375 0.229 26.392 25.778 1.00 0.00 H +ATOM 6018 HG3 ARG A 375 -1.103 26.709 26.895 1.00 0.00 H +ATOM 6019 HD2 ARG A 375 1.860 27.076 27.266 1.00 0.00 H +ATOM 6020 HD3 ARG A 375 0.560 28.217 27.560 1.00 0.00 H +ATOM 6021 HE ARG A 375 -0.047 27.075 29.586 1.00 0.00 H +ATOM 6022 HH11 ARG A 375 2.983 26.047 28.124 1.00 0.00 H +ATOM 6023 HH12 ARG A 375 3.632 25.388 29.606 1.00 0.00 H +ATOM 6024 HH21 ARG A 375 0.771 26.165 31.501 1.00 0.00 H +ATOM 6025 HH22 ARG A 375 2.360 25.428 31.529 1.00 0.00 H +ATOM 6026 N PRO A 376 0.824 21.830 25.570 1.00 0.00 N +ATOM 6027 CA PRO A 376 1.549 20.576 25.807 1.00 0.00 C +ATOM 6028 C PRO A 376 2.682 20.700 26.830 1.00 0.00 C +ATOM 6029 O PRO A 376 3.046 19.700 27.447 1.00 0.00 O +ATOM 6030 CB PRO A 376 2.108 20.234 24.424 1.00 0.00 C +ATOM 6031 CG PRO A 376 1.148 20.845 23.484 1.00 0.00 C +ATOM 6032 CD PRO A 376 0.688 22.122 24.133 1.00 0.00 C +ATOM 6033 HA PRO A 376 0.846 19.809 26.124 1.00 0.00 H +ATOM 6034 HB2 PRO A 376 3.084 20.702 24.291 1.00 0.00 H +ATOM 6035 HB3 PRO A 376 2.186 19.156 24.277 1.00 0.00 H +ATOM 6036 HG2 PRO A 376 1.623 21.026 22.525 1.00 0.00 H +ATOM 6037 HG3 PRO A 376 0.298 20.173 23.362 1.00 0.00 H +ATOM 6038 HD2 PRO A 376 1.347 22.946 23.856 1.00 0.00 H +ATOM 6039 HD3 PRO A 376 -0.343 22.329 23.856 1.00 0.00 H +ATOM 6040 N GLU A 377 3.208 21.907 27.023 1.00 0.00 N +ATOM 6041 CA GLU A 377 4.380 22.112 27.874 1.00 0.00 C +ATOM 6042 C GLU A 377 4.122 21.834 29.360 1.00 0.00 C +ATOM 6043 O GLU A 377 5.048 21.886 30.171 1.00 0.00 O +ATOM 6044 CB GLU A 377 4.913 23.538 27.700 1.00 0.00 C +ATOM 6045 CG GLU A 377 5.665 23.773 26.392 1.00 0.00 C +ATOM 6046 CD GLU A 377 4.747 23.965 25.194 1.00 0.00 C +ATOM 6047 OE1 GLU A 377 3.581 24.381 25.385 1.00 0.00 O +ATOM 6048 OE2 GLU A 377 5.197 23.704 24.056 1.00 0.00 O +ATOM 6049 H GLU A 377 2.867 22.695 26.489 1.00 0.00 H +ATOM 6050 HA GLU A 377 5.161 21.421 27.558 1.00 0.00 H +ATOM 6051 HB2 GLU A 377 4.096 24.239 27.776 1.00 0.00 H +ATOM 6052 HB3 GLU A 377 5.616 23.752 28.506 1.00 0.00 H +ATOM 6053 HG2 GLU A 377 6.264 24.679 26.499 1.00 0.00 H +ATOM 6054 HG3 GLU A 377 6.347 22.941 26.208 1.00 0.00 H +ATOM 6055 N ARG A 378 2.871 21.541 29.713 1.00 0.00 N +ATOM 6056 CA ARG A 378 2.529 21.159 31.082 1.00 0.00 C +ATOM 6057 C ARG A 378 3.167 19.821 31.442 1.00 0.00 C +ATOM 6058 O ARG A 378 3.500 19.565 32.600 1.00 0.00 O +ATOM 6059 CB ARG A 378 1.011 21.066 31.261 1.00 0.00 C +ATOM 6060 CG ARG A 378 0.228 22.296 30.839 1.00 0.00 C +ATOM 6061 CD ARG A 378 -1.259 21.988 30.838 1.00 0.00 C +ATOM 6062 NE ARG A 378 -2.041 22.961 30.082 1.00 0.00 N +ATOM 6063 CZ ARG A 378 -2.652 24.014 30.618 1.00 0.00 C +ATOM 6064 NH1 ARG A 378 -2.569 24.240 31.923 1.00 0.00 N +ATOM 6065 NH2 ARG A 378 -3.346 24.843 29.850 1.00 0.00 N +ATOM 6066 H ARG A 378 2.143 21.523 29.012 1.00 0.00 H +ATOM 6067 HA ARG A 378 2.914 21.917 31.766 1.00 0.00 H +ATOM 6068 HB2 ARG A 378 0.663 20.221 30.664 1.00 0.00 H +ATOM 6069 HB3 ARG A 378 0.789 20.848 32.307 1.00 0.00 H +ATOM 6070 HG2 ARG A 378 0.409 23.083 31.572 1.00 0.00 H +ATOM 6071 HG3 ARG A 378 0.565 22.696 29.899 1.00 0.00 H +ATOM 6072 HD2 ARG A 378 -1.411 21.022 30.362 1.00 0.00 H +ATOM 6073 HD3 ARG A 378 -1.618 21.895 31.863 1.00 0.00 H +ATOM 6074 HE ARG A 378 -2.151 22.791 29.092 1.00 0.00 H +ATOM 6075 HH11 ARG A 378 -2.996 25.071 32.312 1.00 0.00 H +ATOM 6076 HH12 ARG A 378 -2.062 23.611 32.523 1.00 0.00 H +ATOM 6077 HH21 ARG A 378 -3.485 24.655 28.868 1.00 0.00 H +ATOM 6078 HH22 ARG A 378 -3.643 25.726 30.230 1.00 0.00 H +ATOM 6079 N PHE A 379 3.327 18.970 30.433 1.00 0.00 N +ATOM 6080 CA PHE A 379 3.848 17.621 30.622 1.00 0.00 C +ATOM 6081 C PHE A 379 5.333 17.549 30.286 1.00 0.00 C +ATOM 6082 O PHE A 379 5.882 16.465 30.080 1.00 0.00 O +ATOM 6083 CB PHE A 379 3.056 16.621 29.769 1.00 0.00 C +ATOM 6084 CG PHE A 379 1.607 16.510 30.159 1.00 0.00 C +ATOM 6085 CD1 PHE A 379 0.661 17.372 29.629 1.00 0.00 C +ATOM 6086 CD2 PHE A 379 1.194 15.551 31.072 1.00 0.00 C +ATOM 6087 CE1 PHE A 379 -0.671 17.276 29.998 1.00 0.00 C +ATOM 6088 CE2 PHE A 379 -0.134 15.449 31.443 1.00 0.00 C +ATOM 6089 CZ PHE A 379 -1.067 16.314 30.906 1.00 0.00 C +ATOM 6090 H PHE A 379 3.036 19.240 29.504 1.00 0.00 H +ATOM 6091 HA PHE A 379 3.735 17.326 31.666 1.00 0.00 H +ATOM 6092 HB2 PHE A 379 3.115 16.920 28.721 1.00 0.00 H +ATOM 6093 HB3 PHE A 379 3.504 15.630 29.856 1.00 0.00 H +ATOM 6094 HD1 PHE A 379 0.954 18.129 28.916 1.00 0.00 H +ATOM 6095 HD2 PHE A 379 1.917 14.868 31.496 1.00 0.00 H +ATOM 6096 HE1 PHE A 379 -1.423 17.899 29.599 1.00 0.00 H +ATOM 6097 HE2 PHE A 379 -0.440 14.701 32.160 1.00 0.00 H +ATOM 6098 HZ PHE A 379 -2.105 16.229 31.190 1.00 0.00 H +ATOM 6099 N GLU A 380 5.976 18.712 30.235 1.00 0.00 N +ATOM 6100 CA GLU A 380 7.406 18.795 29.965 1.00 0.00 C +ATOM 6101 C GLU A 380 8.176 18.098 31.084 1.00 0.00 C +ATOM 6102 O GLU A 380 9.257 17.550 30.867 1.00 0.00 O +ATOM 6103 CB GLU A 380 7.836 20.260 29.820 1.00 0.00 C +ATOM 6104 CG GLU A 380 9.328 20.487 29.606 1.00 0.00 C +ATOM 6105 CD GLU A 380 9.695 21.964 29.600 1.00 0.00 C +ATOM 6106 OE1 GLU A 380 9.050 22.742 30.337 1.00 0.00 O +ATOM 6107 OE2 GLU A 380 10.625 22.347 28.856 1.00 0.00 O +ATOM 6108 H GLU A 380 5.477 19.574 30.405 1.00 0.00 H +ATOM 6109 HA GLU A 380 7.623 18.278 29.030 1.00 0.00 H +ATOM 6110 HB2 GLU A 380 7.298 20.703 28.981 1.00 0.00 H +ATOM 6111 HB3 GLU A 380 7.535 20.779 30.730 1.00 0.00 H +ATOM 6112 HG2 GLU A 380 9.895 20.019 30.410 1.00 0.00 H +ATOM 6113 HG3 GLU A 380 9.623 20.028 28.660 1.00 0.00 H +ATOM 6114 N ASN A 381 7.592 18.101 32.279 1.00 0.00 N +ATOM 6115 CA ASN A 381 8.189 17.426 33.423 1.00 0.00 C +ATOM 6116 C ASN A 381 7.165 16.603 34.204 1.00 0.00 C +ATOM 6117 O ASN A 381 6.383 17.152 34.982 1.00 0.00 O +ATOM 6118 CB ASN A 381 8.855 18.442 34.346 1.00 0.00 C +ATOM 6119 CG ASN A 381 9.924 17.821 35.209 1.00 0.00 C +ATOM 6120 ND2 ASN A 381 10.986 18.574 35.467 1.00 0.00 N +ATOM 6121 OD1 ASN A 381 9.805 16.670 35.631 1.00 0.00 O +ATOM 6122 H ASN A 381 6.704 18.566 32.404 1.00 0.00 H +ATOM 6123 HA ASN A 381 9.007 16.800 33.079 1.00 0.00 H +ATOM 6124 HB2 ASN A 381 9.331 19.201 33.722 1.00 0.00 H +ATOM 6125 HB3 ASN A 381 8.125 18.957 34.972 1.00 0.00 H +ATOM 6126 HD21 ASN A 381 11.039 19.511 35.095 1.00 0.00 H +ATOM 6127 HD22 ASN A 381 11.736 18.200 36.028 1.00 0.00 H +ATOM 6128 N PRO A 382 7.176 15.276 33.998 1.00 0.00 N +ATOM 6129 CA PRO A 382 6.229 14.344 34.623 1.00 0.00 C +ATOM 6130 C PRO A 382 6.284 14.388 36.146 1.00 0.00 C +ATOM 6131 O PRO A 382 5.241 14.363 36.801 1.00 0.00 O +ATOM 6132 CB PRO A 382 6.687 12.974 34.107 1.00 0.00 C +ATOM 6133 CG PRO A 382 7.453 13.266 32.864 1.00 0.00 C +ATOM 6134 CD PRO A 382 8.127 14.581 33.114 1.00 0.00 C +ATOM 6135 HA PRO A 382 5.219 14.561 34.271 1.00 0.00 H +ATOM 6136 HB2 PRO A 382 7.353 12.492 34.824 1.00 0.00 H +ATOM 6137 HB3 PRO A 382 5.835 12.324 33.905 1.00 0.00 H +ATOM 6138 HG2 PRO A 382 8.178 12.481 32.644 1.00 0.00 H +ATOM 6139 HG3 PRO A 382 6.758 13.373 32.030 1.00 0.00 H +ATOM 6140 HD2 PRO A 382 9.077 14.434 33.630 1.00 0.00 H +ATOM 6141 HD3 PRO A 382 8.268 15.095 32.163 1.00 0.00 H +ATOM 6142 N SER A 383 7.500 14.453 36.683 1.00 0.00 N +ATOM 6143 CA SER A 383 7.741 14.520 38.121 1.00 0.00 C +ATOM 6144 C SER A 383 6.881 15.561 38.838 1.00 0.00 C +ATOM 6145 O SER A 383 6.482 15.360 39.984 1.00 0.00 O +ATOM 6146 CB SER A 383 9.221 14.815 38.377 1.00 0.00 C +ATOM 6147 OG SER A 383 9.436 15.269 39.702 1.00 0.00 O +ATOM 6148 H SER A 383 8.304 14.493 36.073 1.00 0.00 H +ATOM 6149 HA SER A 383 7.510 13.545 38.551 1.00 0.00 H +ATOM 6150 HB2 SER A 383 9.812 13.918 38.191 1.00 0.00 H +ATOM 6151 HB3 SER A 383 9.556 15.603 37.712 1.00 0.00 H +ATOM 6152 HG SER A 383 8.964 16.096 39.830 1.00 0.00 H +ATOM 6153 N ALA A 384 6.592 16.664 38.153 1.00 0.00 N +ATOM 6154 CA ALA A 384 5.833 17.769 38.736 1.00 0.00 C +ATOM 6155 C ALA A 384 4.437 17.348 39.179 1.00 0.00 C +ATOM 6156 O ALA A 384 4.076 17.498 40.347 1.00 0.00 O +ATOM 6157 CB ALA A 384 5.736 18.922 37.743 1.00 0.00 C +ATOM 6158 H ALA A 384 6.919 16.763 37.203 1.00 0.00 H +ATOM 6159 HA ALA A 384 6.373 18.126 39.614 1.00 0.00 H +ATOM 6160 HB1 ALA A 384 5.220 19.763 38.208 1.00 0.00 H +ATOM 6161 HB2 ALA A 384 6.737 19.240 37.450 1.00 0.00 H +ATOM 6162 HB3 ALA A 384 5.188 18.617 36.851 1.00 0.00 H +ATOM 6163 N ILE A 385 3.668 16.819 38.230 1.00 0.00 N +ATOM 6164 CA ILE A 385 2.257 16.484 38.422 1.00 0.00 C +ATOM 6165 C ILE A 385 1.966 15.643 39.662 1.00 0.00 C +ATOM 6166 O ILE A 385 2.530 14.558 39.830 1.00 0.00 O +ATOM 6167 CB ILE A 385 1.711 15.715 37.205 1.00 0.00 C +ATOM 6168 CG1 ILE A 385 2.235 16.326 35.904 1.00 0.00 C +ATOM 6169 CG2 ILE A 385 0.187 15.667 37.239 1.00 0.00 C +ATOM 6170 CD1 ILE A 385 1.945 15.485 34.687 1.00 0.00 C +ATOM 6171 H ILE A 385 4.066 16.673 37.315 1.00 0.00 H +ATOM 6172 HA ILE A 385 1.735 17.436 38.437 1.00 0.00 H +ATOM 6173 HB ILE A 385 2.084 14.690 37.253 1.00 0.00 H +ATOM 6174 HG12 ILE A 385 1.805 17.319 35.766 1.00 0.00 H +ATOM 6175 HG13 ILE A 385 3.319 16.420 35.895 1.00 0.00 H +ATOM 6176 HG21 ILE A 385 -0.166 15.277 38.179 1.00 0.00 H +ATOM 6177 HG22 ILE A 385 -0.223 16.669 37.102 1.00 0.00 H +ATOM 6178 HG23 ILE A 385 -0.192 15.014 36.453 1.00 0.00 H +ATOM 6179 HD11 ILE A 385 0.871 15.405 34.513 1.00 0.00 H +ATOM 6180 HD12 ILE A 385 2.399 15.958 33.815 1.00 0.00 H +ATOM 6181 HD13 ILE A 385 2.376 14.489 34.808 1.00 0.00 H +ATOM 6182 N PRO A 386 1.069 16.140 40.530 1.00 0.00 N +ATOM 6183 CA PRO A 386 0.609 15.363 41.685 1.00 0.00 C +ATOM 6184 C PRO A 386 -0.013 14.051 41.230 1.00 0.00 C +ATOM 6185 O PRO A 386 -0.525 13.979 40.110 1.00 0.00 O +ATOM 6186 CB PRO A 386 -0.442 16.271 42.336 1.00 0.00 C +ATOM 6187 CG PRO A 386 -0.142 17.646 41.826 1.00 0.00 C +ATOM 6188 CD PRO A 386 0.413 17.457 40.447 1.00 0.00 C +ATOM 6189 HA PRO A 386 1.441 15.190 42.369 1.00 0.00 H +ATOM 6190 HB2 PRO A 386 -1.442 15.985 42.008 1.00 0.00 H +ATOM 6191 HB3 PRO A 386 -0.385 16.228 43.424 1.00 0.00 H +ATOM 6192 HG2 PRO A 386 -1.018 18.286 41.818 1.00 0.00 H +ATOM 6193 HG3 PRO A 386 0.628 18.095 42.455 1.00 0.00 H +ATOM 6194 HD2 PRO A 386 -0.393 17.427 39.713 1.00 0.00 H +ATOM 6195 HD3 PRO A 386 1.119 18.258 40.228 1.00 0.00 H +ATOM 6196 N GLN A 387 0.031 13.021 42.065 1.00 0.00 N +ATOM 6197 CA GLN A 387 -0.588 11.771 41.661 1.00 0.00 C +ATOM 6198 C GLN A 387 -2.099 11.895 41.724 1.00 0.00 C +ATOM 6199 O GLN A 387 -2.641 12.657 42.532 1.00 0.00 O +ATOM 6200 CB GLN A 387 -0.105 10.597 42.513 1.00 0.00 C +ATOM 6201 CG GLN A 387 0.915 9.733 41.783 1.00 0.00 C +ATOM 6202 CD GLN A 387 0.551 9.515 40.314 1.00 0.00 C +ATOM 6203 NE2 GLN A 387 1.416 9.981 39.416 1.00 0.00 N +ATOM 6204 OE1 GLN A 387 -0.499 8.953 39.994 1.00 0.00 O +ATOM 6205 H GLN A 387 0.469 13.099 42.970 1.00 0.00 H +ATOM 6206 HA GLN A 387 -0.342 11.631 40.613 1.00 0.00 H +ATOM 6207 HB2 GLN A 387 0.313 10.947 43.459 1.00 0.00 H +ATOM 6208 HB3 GLN A 387 -0.956 9.956 42.750 1.00 0.00 H +ATOM 6209 HG2 GLN A 387 1.886 10.228 41.844 1.00 0.00 H +ATOM 6210 HG3 GLN A 387 1.001 8.768 42.283 1.00 0.00 H +ATOM 6211 HE21 GLN A 387 1.283 9.781 38.423 1.00 0.00 H +ATOM 6212 HE22 GLN A 387 2.237 10.489 39.730 1.00 0.00 H +ATOM 6213 N HIE A 388 -2.751 11.157 40.828 1.00 0.00 N +ATOM 6214 CA HIE A 388 -4.203 11.123 40.692 1.00 0.00 C +ATOM 6215 C HIE A 388 -4.753 12.447 40.163 1.00 0.00 C +ATOM 6216 O HIE A 388 -5.959 12.687 40.208 1.00 0.00 O +ATOM 6217 CB HIE A 388 -4.865 10.760 42.029 1.00 0.00 C +ATOM 6218 CG HIE A 388 -4.375 9.472 42.615 1.00 0.00 C +ATOM 6219 CD2 HIE A 388 -4.376 9.015 43.890 1.00 0.00 C +ATOM 6220 ND1 HIE A 388 -3.784 8.484 41.856 1.00 0.00 N +ATOM 6221 CE1 HIE A 388 -3.451 7.471 42.635 1.00 0.00 C +ATOM 6222 NE2 HIE A 388 -3.797 7.768 43.874 1.00 0.00 N +ATOM 6223 H HIE A 388 -2.214 10.552 40.221 1.00 0.00 H +ATOM 6224 HA HIE A 388 -4.450 10.353 39.964 1.00 0.00 H +ATOM 6225 HB2 HIE A 388 -4.763 11.558 42.762 1.00 0.00 H +ATOM 6226 HB3 HIE A 388 -5.934 10.638 41.855 1.00 0.00 H +ATOM 6227 HD2 HIE A 388 -4.726 9.528 44.766 1.00 0.00 H +ATOM 6228 HE1 HIE A 388 -2.975 6.555 42.314 1.00 0.00 H +ATOM 6229 HE2 HIE A 388 -3.663 7.172 44.680 1.00 0.00 H +ATOM 6230 N ALA A 389 -3.876 13.302 39.649 1.00 0.00 N +ATOM 6231 CA ALA A 389 -4.322 14.552 39.040 1.00 0.00 C +ATOM 6232 C ALA A 389 -4.558 14.348 37.549 1.00 0.00 C +ATOM 6233 O ALA A 389 -5.254 15.130 36.905 1.00 0.00 O +ATOM 6234 CB ALA A 389 -3.309 15.660 39.276 1.00 0.00 C +ATOM 6235 H ALA A 389 -2.888 13.093 39.650 1.00 0.00 H +ATOM 6236 HA ALA A 389 -5.262 14.873 39.488 1.00 0.00 H +ATOM 6237 HB1 ALA A 389 -3.710 16.558 38.825 1.00 0.00 H +ATOM 6238 HB2 ALA A 389 -3.118 15.805 40.336 1.00 0.00 H +ATOM 6239 HB3 ALA A 389 -2.374 15.414 38.778 1.00 0.00 H +ATOM 6240 N PHE A 390 -3.975 13.278 37.017 1.00 0.00 N +ATOM 6241 CA PHE A 390 -4.072 12.948 35.602 1.00 0.00 C +ATOM 6242 C PHE A 390 -4.382 11.464 35.453 1.00 0.00 C +ATOM 6243 O PHE A 390 -3.498 10.617 35.596 1.00 0.00 O +ATOM 6244 CB PHE A 390 -2.769 13.314 34.882 1.00 0.00 C +ATOM 6245 CG PHE A 390 -2.797 13.082 33.395 1.00 0.00 C +ATOM 6246 CD1 PHE A 390 -3.631 13.828 32.576 1.00 0.00 C +ATOM 6247 CD2 PHE A 390 -1.962 12.138 32.813 1.00 0.00 C +ATOM 6248 CE1 PHE A 390 -3.643 13.624 31.208 1.00 0.00 C +ATOM 6249 CE2 PHE A 390 -1.972 11.928 31.446 1.00 0.00 C +ATOM 6250 CZ PHE A 390 -2.811 12.672 30.644 1.00 0.00 C +ATOM 6251 H PHE A 390 -3.409 12.678 37.598 1.00 0.00 H +ATOM 6252 HA PHE A 390 -4.880 13.517 35.144 1.00 0.00 H +ATOM 6253 HB2 PHE A 390 -2.571 14.374 35.049 1.00 0.00 H +ATOM 6254 HB3 PHE A 390 -1.940 12.760 35.326 1.00 0.00 H +ATOM 6255 HD1 PHE A 390 -4.287 14.571 33.005 1.00 0.00 H +ATOM 6256 HD2 PHE A 390 -1.298 11.554 33.434 1.00 0.00 H +ATOM 6257 HE1 PHE A 390 -4.292 14.200 30.576 1.00 0.00 H +ATOM 6258 HE2 PHE A 390 -1.322 11.184 31.008 1.00 0.00 H +ATOM 6259 HZ PHE A 390 -2.816 12.509 29.577 1.00 0.00 H +ATOM 6260 N LYS A 391 -5.643 11.150 35.170 1.00 0.00 N +ATOM 6261 CA LYS A 391 -6.091 9.759 35.153 1.00 0.00 C +ATOM 6262 C LYS A 391 -6.910 9.372 33.918 1.00 0.00 C +ATOM 6263 O LYS A 391 -8.061 8.959 34.047 1.00 0.00 O +ATOM 6264 CB LYS A 391 -6.915 9.469 36.417 1.00 0.00 C +ATOM 6265 CG LYS A 391 -6.079 9.265 37.675 1.00 0.00 C +ATOM 6266 CD LYS A 391 -5.055 8.159 37.443 1.00 0.00 C +ATOM 6267 CE LYS A 391 -4.418 7.690 38.728 1.00 0.00 C +ATOM 6268 NZ LYS A 391 -5.449 7.209 39.675 1.00 0.00 N +ATOM 6269 H LYS A 391 -6.325 11.885 35.034 1.00 0.00 H +ATOM 6270 HA LYS A 391 -5.235 9.093 35.105 1.00 0.00 H +ATOM 6271 HB2 LYS A 391 -7.633 10.274 36.584 1.00 0.00 H +ATOM 6272 HB3 LYS A 391 -7.477 8.541 36.300 1.00 0.00 H +ATOM 6273 HG2 LYS A 391 -5.565 10.192 37.931 1.00 0.00 H +ATOM 6274 HG3 LYS A 391 -6.766 9.013 38.483 1.00 0.00 H +ATOM 6275 HD2 LYS A 391 -5.539 7.373 36.934 1.00 0.00 H +ATOM 6276 HD3 LYS A 391 -4.242 8.517 36.818 1.00 0.00 H +ATOM 6277 HE2 LYS A 391 -3.714 6.885 38.514 1.00 0.00 H +ATOM 6278 HE3 LYS A 391 -3.873 8.521 39.177 1.00 0.00 H +ATOM 6279 HZ1 LYS A 391 -5.834 6.347 39.325 1.00 0.00 H +ATOM 6280 HZ2 LYS A 391 -5.023 7.027 40.575 1.00 0.00 H +ATOM 6281 HZ3 LYS A 391 -6.181 7.895 39.792 1.00 0.00 H +ATOM 6282 N PRO A 392 -6.314 9.476 32.718 1.00 0.00 N +ATOM 6283 CA PRO A 392 -7.051 9.099 31.508 1.00 0.00 C +ATOM 6284 C PRO A 392 -7.099 7.587 31.309 1.00 0.00 C +ATOM 6285 O PRO A 392 -7.826 7.107 30.438 1.00 0.00 O +ATOM 6286 CB PRO A 392 -6.242 9.760 30.397 1.00 0.00 C +ATOM 6287 CG PRO A 392 -4.846 9.703 30.910 1.00 0.00 C +ATOM 6288 CD PRO A 392 -4.936 9.894 32.405 1.00 0.00 C +ATOM 6289 HA PRO A 392 -8.065 9.501 31.519 1.00 0.00 H +ATOM 6290 HB2 PRO A 392 -6.346 9.245 29.441 1.00 0.00 H +ATOM 6291 HB3 PRO A 392 -6.550 10.802 30.298 1.00 0.00 H +ATOM 6292 HG2 PRO A 392 -4.451 8.731 30.705 1.00 0.00 H +ATOM 6293 HG3 PRO A 392 -4.222 10.455 30.435 1.00 0.00 H +ATOM 6294 HD2 PRO A 392 -4.197 9.282 32.922 1.00 0.00 H +ATOM 6295 HD3 PRO A 392 -4.807 10.950 32.643 1.00 0.00 H +ATOM 6296 N PHE A 393 -6.329 6.851 32.106 1.00 0.00 N +ATOM 6297 CA PHE A 393 -6.257 5.399 31.971 1.00 0.00 C +ATOM 6298 C PHE A 393 -6.717 4.668 33.230 1.00 0.00 C +ATOM 6299 O PHE A 393 -6.374 3.505 33.439 1.00 0.00 O +ATOM 6300 CB PHE A 393 -4.834 4.964 31.612 1.00 0.00 C +ATOM 6301 CG PHE A 393 -4.349 5.511 30.303 1.00 0.00 C +ATOM 6302 CD1 PHE A 393 -4.759 4.943 29.106 1.00 0.00 C +ATOM 6303 CD2 PHE A 393 -3.488 6.597 30.268 1.00 0.00 C +ATOM 6304 CE1 PHE A 393 -4.319 5.449 27.895 1.00 0.00 C +ATOM 6305 CE2 PHE A 393 -3.044 7.106 29.063 1.00 0.00 C +ATOM 6306 CZ PHE A 393 -3.459 6.530 27.874 1.00 0.00 C +ATOM 6307 H PHE A 393 -5.748 7.297 32.800 1.00 0.00 H +ATOM 6308 HA PHE A 393 -6.911 5.063 31.167 1.00 0.00 H +ATOM 6309 HB2 PHE A 393 -4.159 5.283 32.408 1.00 0.00 H +ATOM 6310 HB3 PHE A 393 -4.773 3.882 31.569 1.00 0.00 H +ATOM 6311 HD1 PHE A 393 -5.430 4.097 29.114 1.00 0.00 H +ATOM 6312 HD2 PHE A 393 -3.141 7.038 31.190 1.00 0.00 H +ATOM 6313 HE1 PHE A 393 -4.649 5.002 26.969 1.00 0.00 H +ATOM 6314 HE2 PHE A 393 -2.365 7.946 29.051 1.00 0.00 H +ATOM 6315 HZ PHE A 393 -3.106 6.918 26.931 1.00 0.00 H +ATOM 6316 N GLY A 394 -7.501 5.345 34.061 1.00 0.00 N +ATOM 6317 CA GLY A 394 -8.065 4.705 35.233 1.00 0.00 C +ATOM 6318 C GLY A 394 -7.063 4.611 36.363 1.00 0.00 C +ATOM 6319 O GLY A 394 -6.095 5.367 36.396 1.00 0.00 O +ATOM 6320 H GLY A 394 -7.760 6.299 33.852 1.00 0.00 H +ATOM 6321 HA2 GLY A 394 -8.923 5.278 35.576 1.00 0.00 H +ATOM 6322 HA3 GLY A 394 -8.416 3.705 34.974 1.00 0.00 H +ATOM 6323 N ASN A 395 -7.284 3.678 37.286 1.00 0.00 N +ATOM 6324 CA ASN A 395 -6.446 3.588 38.474 1.00 0.00 C +ATOM 6325 C ASN A 395 -6.219 2.175 38.994 1.00 0.00 C +ATOM 6326 O ASN A 395 -7.094 1.310 38.902 1.00 0.00 O +ATOM 6327 CB ASN A 395 -7.048 4.438 39.594 1.00 0.00 C +ATOM 6328 CG ASN A 395 -6.291 4.301 40.898 1.00 0.00 C +ATOM 6329 ND2 ASN A 395 -6.893 3.617 41.866 1.00 0.00 N +ATOM 6330 OD1 ASN A 395 -5.179 4.806 41.036 1.00 0.00 O +ATOM 6331 H ASN A 395 -8.069 3.047 37.203 1.00 0.00 H +ATOM 6332 HA ASN A 395 -5.459 3.994 38.248 1.00 0.00 H +ATOM 6333 HB2 ASN A 395 -7.161 5.470 39.285 1.00 0.00 H +ATOM 6334 HB3 ASN A 395 -8.067 4.082 39.759 1.00 0.00 H +ATOM 6335 HD21 ASN A 395 -6.428 3.508 42.758 1.00 0.00 H +ATOM 6336 HD22 ASN A 395 -7.802 3.205 41.719 1.00 0.00 H +ATOM 6337 N GLY A 396 -5.028 1.954 39.541 1.00 0.00 N +ATOM 6338 CA GLY A 396 -4.739 0.751 40.296 1.00 0.00 C +ATOM 6339 C GLY A 396 -4.526 -0.482 39.452 1.00 0.00 C +ATOM 6340 O GLY A 396 -4.118 -0.396 38.295 1.00 0.00 O +ATOM 6341 H GLY A 396 -4.344 2.696 39.569 1.00 0.00 H +ATOM 6342 HA2 GLY A 396 -3.842 0.916 40.893 1.00 0.00 H +ATOM 6343 HA3 GLY A 396 -5.561 0.571 40.990 1.00 0.00 H +ATOM 6344 N GLN A 397 -4.811 -1.640 40.039 1.00 0.00 N +ATOM 6345 CA GLN A 397 -4.637 -2.913 39.354 1.00 0.00 C +ATOM 6346 C GLN A 397 -5.643 -3.072 38.222 1.00 0.00 C +ATOM 6347 O GLN A 397 -5.548 -3.999 37.414 1.00 0.00 O +ATOM 6348 CB GLN A 397 -4.764 -4.071 40.344 1.00 0.00 C +ATOM 6349 CG GLN A 397 -6.060 -4.074 41.133 1.00 0.00 C +ATOM 6350 CD GLN A 397 -6.179 -5.279 42.046 1.00 0.00 C +ATOM 6351 NE2 GLN A 397 -7.166 -5.253 42.934 1.00 0.00 N +ATOM 6352 OE1 GLN A 397 -5.395 -6.226 41.952 1.00 0.00 O +ATOM 6353 H GLN A 397 -5.120 -1.651 41.004 1.00 0.00 H +ATOM 6354 HA GLN A 397 -3.636 -2.943 38.922 1.00 0.00 H +ATOM 6355 HB2 GLN A 397 -4.668 -5.007 39.791 1.00 0.00 H +ATOM 6356 HB3 GLN A 397 -3.932 -4.012 41.047 1.00 0.00 H +ATOM 6357 HG2 GLN A 397 -6.146 -3.184 41.729 1.00 0.00 H +ATOM 6358 HG3 GLN A 397 -6.900 -4.099 40.444 1.00 0.00 H +ATOM 6359 HE21 GLN A 397 -7.279 -6.023 43.572 1.00 0.00 H +ATOM 6360 HE22 GLN A 397 -7.758 -4.438 42.999 1.00 0.00 H +ATOM 6361 N ARG A 398 -6.607 -2.160 38.168 1.00 0.00 N +ATOM 6362 CA ARG A 398 -7.621 -2.182 37.127 1.00 0.00 C +ATOM 6363 C ARG A 398 -7.584 -0.916 36.275 1.00 0.00 C +ATOM 6364 O ARG A 398 -8.589 -0.522 35.680 1.00 0.00 O +ATOM 6365 CB ARG A 398 -9.002 -2.384 37.742 1.00 0.00 C +ATOM 6366 CG ARG A 398 -9.092 -3.666 38.543 1.00 0.00 C +ATOM 6367 CD ARG A 398 -10.457 -4.302 38.436 1.00 0.00 C +ATOM 6368 NE ARG A 398 -10.878 -4.469 37.047 1.00 0.00 N +ATOM 6369 CZ ARG A 398 -12.062 -4.951 36.686 1.00 0.00 C +ATOM 6370 NH1 ARG A 398 -12.939 -5.311 37.613 1.00 0.00 N +ATOM 6371 NH2 ARG A 398 -12.375 -5.065 35.402 1.00 0.00 N +ATOM 6372 H ARG A 398 -6.638 -1.421 38.856 1.00 0.00 H +ATOM 6373 HA ARG A 398 -7.439 -3.008 36.439 1.00 0.00 H +ATOM 6374 HB2 ARG A 398 -9.230 -1.545 38.403 1.00 0.00 H +ATOM 6375 HB3 ARG A 398 -9.729 -2.353 36.934 1.00 0.00 H +ATOM 6376 HG2 ARG A 398 -8.338 -4.338 38.201 1.00 0.00 H +ATOM 6377 HG3 ARG A 398 -8.891 -3.448 39.591 1.00 0.00 H +ATOM 6378 HD2 ARG A 398 -10.427 -5.276 38.926 1.00 0.00 H +ATOM 6379 HD3 ARG A 398 -11.173 -3.662 38.951 1.00 0.00 H +ATOM 6380 HE ARG A 398 -10.215 -4.211 36.332 1.00 0.00 H +ATOM 6381 HH11 ARG A 398 -12.652 -5.321 38.581 1.00 0.00 H +ATOM 6382 HH12 ARG A 398 -13.914 -5.352 37.409 1.00 0.00 H +ATOM 6383 HH21 ARG A 398 -11.683 -4.897 34.687 1.00 0.00 H +ATOM 6384 HH22 ARG A 398 -13.243 -5.519 35.156 1.00 0.00 H +ATOM 6385 N ALA A 399 -6.415 -0.284 36.226 1.00 0.00 N +ATOM 6386 CA ALA A 399 -6.144 0.746 35.233 1.00 0.00 C +ATOM 6387 C ALA A 399 -5.899 0.072 33.886 1.00 0.00 C +ATOM 6388 O ALA A 399 -5.758 -1.154 33.814 1.00 0.00 O +ATOM 6389 CB ALA A 399 -4.953 1.593 35.638 1.00 0.00 C +ATOM 6390 H ALA A 399 -5.635 -0.629 36.768 1.00 0.00 H +ATOM 6391 HA ALA A 399 -7.010 1.403 35.145 1.00 0.00 H +ATOM 6392 HB1 ALA A 399 -4.729 2.348 34.888 1.00 0.00 H +ATOM 6393 HB2 ALA A 399 -5.143 2.089 36.581 1.00 0.00 H +ATOM 6394 HB3 ALA A 399 -4.074 0.956 35.751 1.00 0.00 H +ATOM 6395 N CM1 A 400 -5.843 0.873 32.825 1.00 0.00 N +ATOM 6396 CA CM1 A 400 -5.747 0.342 31.469 1.00 0.00 C +ATOM 6397 C CM1 A 400 -4.547 -0.579 31.261 1.00 0.00 C +ATOM 6398 O CM1 A 400 -3.405 -0.196 31.510 1.00 0.00 O +ATOM 6399 CB CM1 A 400 -5.692 1.485 30.452 1.00 0.00 C +ATOM 6400 SG CM1 A 400 -5.678 0.899 28.749 1.00 0.00 S +ATOM 6401 H CM1 A 400 -5.898 1.870 32.945 1.00 0.00 H +ATOM 6402 HA CM1 A 400 -6.658 -0.227 31.276 1.00 0.00 H +ATOM 6403 HB3 CM1 A 400 -6.554 2.137 30.598 1.00 0.00 H +ATOM 6404 HB2 CM1 A 400 -4.779 2.050 30.617 1.00 0.00 H +ATOM 6405 N ILE A 401 -4.826 -1.796 30.800 1.00 0.00 N +ATOM 6406 CA ILE A 401 -3.787 -2.778 30.508 1.00 0.00 C +ATOM 6407 C ILE A 401 -3.125 -2.479 29.165 1.00 0.00 C +ATOM 6408 O ILE A 401 -2.012 -2.934 28.895 1.00 0.00 O +ATOM 6409 CB ILE A 401 -4.349 -4.217 30.479 1.00 0.00 C +ATOM 6410 CG1 ILE A 401 -3.232 -5.244 30.684 1.00 0.00 C +ATOM 6411 CG2 ILE A 401 -5.052 -4.489 29.165 1.00 0.00 C +ATOM 6412 CD1 ILE A 401 -3.697 -6.673 30.565 1.00 0.00 C +ATOM 6413 H ILE A 401 -5.787 -2.059 30.638 1.00 0.00 H +ATOM 6414 HA ILE A 401 -3.030 -2.719 31.292 1.00 0.00 H +ATOM 6415 HB ILE A 401 -5.068 -4.327 31.293 1.00 0.00 H +ATOM 6416 HG12 ILE A 401 -2.430 -5.103 29.963 1.00 0.00 H +ATOM 6417 HG13 ILE A 401 -2.814 -5.101 31.681 1.00 0.00 H +ATOM 6418 HG21 ILE A 401 -5.661 -5.389 29.247 1.00 0.00 H +ATOM 6419 HG22 ILE A 401 -5.732 -3.672 28.922 1.00 0.00 H +ATOM 6420 HG23 ILE A 401 -4.342 -4.626 28.348 1.00 0.00 H +ATOM 6421 HD11 ILE A 401 -3.941 -6.923 29.533 1.00 0.00 H +ATOM 6422 HD12 ILE A 401 -2.905 -7.338 30.899 1.00 0.00 H +ATOM 6423 HD13 ILE A 401 -4.572 -6.834 31.196 1.00 0.00 H +ATOM 6424 N GLY A 402 -3.817 -1.711 28.326 1.00 0.00 N +ATOM 6425 CA GLY A 402 -3.330 -1.410 26.994 1.00 0.00 C +ATOM 6426 C GLY A 402 -2.768 -0.007 26.860 1.00 0.00 C +ATOM 6427 O GLY A 402 -2.612 0.488 25.746 1.00 0.00 O +ATOM 6428 H GLY A 402 -4.720 -1.355 28.600 1.00 0.00 H +ATOM 6429 HA2 GLY A 402 -2.563 -2.123 26.692 1.00 0.00 H +ATOM 6430 HA3 GLY A 402 -4.165 -1.509 26.301 1.00 0.00 H +ATOM 6431 N GLN A 403 -2.451 0.626 27.990 1.00 0.00 N +ATOM 6432 CA GLN A 403 -1.996 2.018 28.000 1.00 0.00 C +ATOM 6433 C GLN A 403 -0.725 2.257 27.187 1.00 0.00 C +ATOM 6434 O GLN A 403 -0.636 3.233 26.439 1.00 0.00 O +ATOM 6435 CB GLN A 403 -1.763 2.498 29.431 1.00 0.00 C +ATOM 6436 CG GLN A 403 -1.132 3.880 29.493 1.00 0.00 C +ATOM 6437 CD GLN A 403 -0.979 4.405 30.903 1.00 0.00 C +ATOM 6438 NE2 GLN A 403 -0.175 5.450 31.052 1.00 0.00 N +ATOM 6439 OE1 GLN A 403 -1.575 3.882 31.850 1.00 0.00 O +ATOM 6440 H GLN A 403 -2.595 0.163 28.877 1.00 0.00 H +ATOM 6441 HA GLN A 403 -2.787 2.633 27.567 1.00 0.00 H +ATOM 6442 HB2 GLN A 403 -2.724 2.518 29.944 1.00 0.00 H +ATOM 6443 HB3 GLN A 403 -1.110 1.792 29.948 1.00 0.00 H +ATOM 6444 HG2 GLN A 403 -0.132 3.849 29.059 1.00 0.00 H +ATOM 6445 HG3 GLN A 403 -1.729 4.581 28.914 1.00 0.00 H +ATOM 6446 HE21 GLN A 403 -0.026 5.825 31.976 1.00 0.00 H +ATOM 6447 HE22 GLN A 403 0.279 5.857 30.249 1.00 0.00 H +ATOM 6448 N GLN A 404 0.263 1.383 27.341 1.00 0.00 N +ATOM 6449 CA GLN A 404 1.508 1.541 26.602 1.00 0.00 C +ATOM 6450 C GLN A 404 1.295 1.219 25.130 1.00 0.00 C +ATOM 6451 O GLN A 404 1.909 1.832 24.259 1.00 0.00 O +ATOM 6452 CB GLN A 404 2.613 0.658 27.182 1.00 0.00 C +ATOM 6453 CG GLN A 404 3.921 0.779 26.423 1.00 0.00 C +ATOM 6454 CD GLN A 404 5.093 0.144 27.138 1.00 0.00 C +ATOM 6455 NE2 GLN A 404 4.852 -0.375 28.337 1.00 0.00 N +ATOM 6456 OE1 GLN A 404 6.208 0.124 26.615 1.00 0.00 O +ATOM 6457 H GLN A 404 0.158 0.601 27.972 1.00 0.00 H +ATOM 6458 HA GLN A 404 1.832 2.580 26.680 1.00 0.00 H +ATOM 6459 HB2 GLN A 404 2.749 0.987 28.214 1.00 0.00 H +ATOM 6460 HB3 GLN A 404 2.288 -0.384 27.181 1.00 0.00 H +ATOM 6461 HG2 GLN A 404 3.820 0.303 25.448 1.00 0.00 H +ATOM 6462 HG3 GLN A 404 4.148 1.836 26.278 1.00 0.00 H +ATOM 6463 HE21 GLN A 404 3.921 -0.360 28.724 1.00 0.00 H +ATOM 6464 HE22 GLN A 404 5.604 -0.811 28.847 1.00 0.00 H +ATOM 6465 N PHE A 405 0.415 0.258 24.863 1.00 0.00 N +ATOM 6466 CA PHE A 405 0.032 -0.101 23.501 1.00 0.00 C +ATOM 6467 C PHE A 405 -0.576 1.100 22.766 1.00 0.00 C +ATOM 6468 O PHE A 405 -0.220 1.392 21.621 1.00 0.00 O +ATOM 6469 CB PHE A 405 -0.959 -1.272 23.525 1.00 0.00 C +ATOM 6470 CG PHE A 405 -1.247 -1.861 22.171 1.00 0.00 C +ATOM 6471 CD1 PHE A 405 -2.259 -1.347 21.369 1.00 0.00 C +ATOM 6472 CD2 PHE A 405 -0.512 -2.940 21.703 1.00 0.00 C +ATOM 6473 CE1 PHE A 405 -2.527 -1.891 20.118 1.00 0.00 C +ATOM 6474 CE2 PHE A 405 -0.773 -3.491 20.454 1.00 0.00 C +ATOM 6475 CZ PHE A 405 -1.784 -2.966 19.661 1.00 0.00 C +ATOM 6476 H PHE A 405 -0.062 -0.205 25.622 1.00 0.00 H +ATOM 6477 HA PHE A 405 0.919 -0.420 22.963 1.00 0.00 H +ATOM 6478 HB2 PHE A 405 -0.552 -2.058 24.164 1.00 0.00 H +ATOM 6479 HB3 PHE A 405 -1.904 -0.962 23.958 1.00 0.00 H +ATOM 6480 HD1 PHE A 405 -2.847 -0.510 21.716 1.00 0.00 H +ATOM 6481 HD2 PHE A 405 0.270 -3.369 22.314 1.00 0.00 H +ATOM 6482 HE1 PHE A 405 -3.317 -1.478 19.508 1.00 0.00 H +ATOM 6483 HE2 PHE A 405 -0.191 -4.328 20.098 1.00 0.00 H +ATOM 6484 HZ PHE A 405 -1.992 -3.398 18.694 1.00 0.00 H +ATOM 6485 N ALA A 406 -1.488 1.796 23.437 1.00 0.00 N +ATOM 6486 CA ALA A 406 -2.191 2.922 22.840 1.00 0.00 C +ATOM 6487 C ALA A 406 -1.241 4.066 22.510 1.00 0.00 C +ATOM 6488 O ALA A 406 -1.249 4.593 21.393 1.00 0.00 O +ATOM 6489 CB ALA A 406 -3.293 3.409 23.765 1.00 0.00 C +ATOM 6490 H ALA A 406 -1.745 1.516 24.373 1.00 0.00 H +ATOM 6491 HA ALA A 406 -2.655 2.586 21.911 1.00 0.00 H +ATOM 6492 HB1 ALA A 406 -3.822 4.242 23.300 1.00 0.00 H +ATOM 6493 HB2 ALA A 406 -4.002 2.600 23.946 1.00 0.00 H +ATOM 6494 HB3 ALA A 406 -2.875 3.736 24.718 1.00 0.00 H +ATOM 6495 N LEU A 407 -0.421 4.439 23.488 1.00 0.00 N +ATOM 6496 CA LEU A 407 0.462 5.595 23.359 1.00 0.00 C +ATOM 6497 C LEU A 407 1.614 5.354 22.383 1.00 0.00 C +ATOM 6498 O LEU A 407 2.075 6.285 21.720 1.00 0.00 O +ATOM 6499 CB LEU A 407 1.005 5.989 24.731 1.00 0.00 C +ATOM 6500 CG LEU A 407 -0.074 6.510 25.686 1.00 0.00 C +ATOM 6501 CD1 LEU A 407 0.471 6.721 27.093 1.00 0.00 C +ATOM 6502 CD2 LEU A 407 -0.680 7.792 25.142 1.00 0.00 C +ATOM 6503 H LEU A 407 -0.450 3.958 24.377 1.00 0.00 H +ATOM 6504 HA LEU A 407 -0.113 6.423 22.950 1.00 0.00 H +ATOM 6505 HB2 LEU A 407 1.487 5.117 25.178 1.00 0.00 H +ATOM 6506 HB3 LEU A 407 1.764 6.763 24.604 1.00 0.00 H +ATOM 6507 HG LEU A 407 -0.874 5.774 25.762 1.00 0.00 H +ATOM 6508 HD11 LEU A 407 -0.327 7.064 27.751 1.00 0.00 H +ATOM 6509 HD12 LEU A 407 0.864 5.781 27.481 1.00 0.00 H +ATOM 6510 HD13 LEU A 407 1.267 7.466 27.077 1.00 0.00 H +ATOM 6511 HD21 LEU A 407 -1.333 8.235 25.894 1.00 0.00 H +ATOM 6512 HD22 LEU A 407 0.104 8.511 24.898 1.00 0.00 H +ATOM 6513 HD23 LEU A 407 -1.283 7.591 24.258 1.00 0.00 H +ATOM 6514 N HID A 408 2.075 4.111 22.289 1.00 0.00 N +ATOM 6515 CA HID A 408 3.146 3.785 21.356 1.00 0.00 C +ATOM 6516 C HID A 408 2.641 3.900 19.929 1.00 0.00 C +ATOM 6517 O HID A 408 3.307 4.465 19.062 1.00 0.00 O +ATOM 6518 CB HID A 408 3.692 2.380 21.609 1.00 0.00 C +ATOM 6519 CG HID A 408 4.915 2.058 20.807 1.00 0.00 C +ATOM 6520 CD2 HID A 408 5.103 1.210 19.770 1.00 0.00 C +ATOM 6521 ND1 HID A 408 6.136 2.653 21.044 1.00 0.00 N +ATOM 6522 CE1 HID A 408 7.024 2.181 20.189 1.00 0.00 C +ATOM 6523 NE2 HID A 408 6.425 1.303 19.405 1.00 0.00 N +ATOM 6524 H HID A 408 1.680 3.372 22.854 1.00 0.00 H +ATOM 6525 HA HID A 408 3.959 4.499 21.496 1.00 0.00 H +ATOM 6526 HB2 HID A 408 3.958 2.294 22.663 1.00 0.00 H +ATOM 6527 HB3 HID A 408 2.918 1.641 21.399 1.00 0.00 H +ATOM 6528 HD1 HID A 408 6.315 3.359 21.742 1.00 0.00 H +ATOM 6529 HD2 HID A 408 4.359 0.573 19.318 1.00 0.00 H +ATOM 6530 HE1 HID A 408 8.066 2.461 20.136 1.00 0.00 H +ATOM 6531 N GLH A 409 1.453 3.355 19.699 1.00 0.00 N +ATOM 6532 CA GLH A 409 0.818 3.406 18.392 1.00 0.00 C +ATOM 6533 C GLH A 409 0.515 4.845 18.005 1.00 0.00 C +ATOM 6534 O GLH A 409 0.880 5.299 16.923 1.00 0.00 O +ATOM 6535 CB GLH A 409 -0.467 2.575 18.395 1.00 0.00 C +ATOM 6536 CG GLH A 409 -1.242 2.635 17.096 1.00 0.00 C +ATOM 6537 CD GLH A 409 -2.603 1.971 17.190 1.00 0.00 C +ATOM 6538 OE1 GLH A 409 -2.980 1.519 18.293 1.00 0.00 O +ATOM 6539 OE2 GLH A 409 -3.301 1.904 16.156 1.00 0.00 O +ATOM 6540 H GLH A 409 0.958 2.896 20.452 1.00 0.00 H +ATOM 6541 HA GLH A 409 1.501 2.985 17.653 1.00 0.00 H +ATOM 6542 HB2 GLH A 409 -0.239 1.542 18.626 1.00 0.00 H +ATOM 6543 HB3 GLH A 409 -1.103 2.955 19.196 1.00 0.00 H +ATOM 6544 HG2 GLH A 409 -1.415 3.668 16.795 1.00 0.00 H +ATOM 6545 HG3 GLH A 409 -0.662 2.149 16.311 1.00 0.00 H +ATOM 6546 HE2 GLH A 409 -4.124 1.441 16.316 1.00 0.00 H +ATOM 6547 N ALA A 410 -0.153 5.555 18.907 1.00 0.00 N +ATOM 6548 CA ALA A 410 -0.562 6.928 18.665 1.00 0.00 C +ATOM 6549 C ALA A 410 0.634 7.816 18.349 1.00 0.00 C +ATOM 6550 O ALA A 410 0.577 8.641 17.441 1.00 0.00 O +ATOM 6551 CB ALA A 410 -1.327 7.472 19.868 1.00 0.00 C +ATOM 6552 H ALA A 410 -0.423 5.127 19.781 1.00 0.00 H +ATOM 6553 HA ALA A 410 -1.229 6.935 17.804 1.00 0.00 H +ATOM 6554 HB1 ALA A 410 -1.613 8.508 19.686 1.00 0.00 H +ATOM 6555 HB2 ALA A 410 -2.231 6.883 20.024 1.00 0.00 H +ATOM 6556 HB3 ALA A 410 -0.706 7.419 20.762 1.00 0.00 H +ATOM 6557 N THR A 411 1.721 7.648 19.093 1.00 0.00 N +ATOM 6558 CA THR A 411 2.897 8.480 18.873 1.00 0.00 C +ATOM 6559 C THR A 411 3.519 8.156 17.524 1.00 0.00 C +ATOM 6560 O THR A 411 3.861 9.059 16.762 1.00 0.00 O +ATOM 6561 CB THR A 411 3.939 8.304 19.986 1.00 0.00 C +ATOM 6562 CG2 THR A 411 5.133 9.218 19.748 1.00 0.00 C +ATOM 6563 OG1 THR A 411 3.342 8.634 21.244 1.00 0.00 O +ATOM 6564 H THR A 411 1.739 6.955 19.828 1.00 0.00 H +ATOM 6565 HA THR A 411 2.591 9.527 18.861 1.00 0.00 H +ATOM 6566 HB THR A 411 4.277 7.267 20.008 1.00 0.00 H +ATOM 6567 HG1 THR A 411 2.694 7.955 21.453 1.00 0.00 H +ATOM 6568 HG21 THR A 411 5.534 9.110 18.745 1.00 0.00 H +ATOM 6569 HG22 THR A 411 4.858 10.255 19.927 1.00 0.00 H +ATOM 6570 HG23 THR A 411 5.919 8.947 20.454 1.00 0.00 H +ATOM 6571 N LEU A 412 3.648 6.864 17.237 1.00 0.00 N +ATOM 6572 CA LEU A 412 4.155 6.398 15.952 1.00 0.00 C +ATOM 6573 C LEU A 412 3.387 7.015 14.784 1.00 0.00 C +ATOM 6574 O LEU A 412 3.982 7.605 13.883 1.00 0.00 O +ATOM 6575 CB LEU A 412 4.085 4.870 15.880 1.00 0.00 C +ATOM 6576 CG LEU A 412 4.128 4.225 14.492 1.00 0.00 C +ATOM 6577 CD1 LEU A 412 5.442 4.516 13.781 1.00 0.00 C +ATOM 6578 CD2 LEU A 412 3.902 2.730 14.607 1.00 0.00 C +ATOM 6579 H LEU A 412 3.344 6.170 17.906 1.00 0.00 H +ATOM 6580 HA LEU A 412 5.200 6.698 15.863 1.00 0.00 H +ATOM 6581 HB2 LEU A 412 4.892 4.462 16.488 1.00 0.00 H +ATOM 6582 HB3 LEU A 412 3.157 4.547 16.345 1.00 0.00 H +ATOM 6583 HG LEU A 412 3.315 4.612 13.878 1.00 0.00 H +ATOM 6584 HD11 LEU A 412 6.271 4.089 14.345 1.00 0.00 H +ATOM 6585 HD12 LEU A 412 5.424 4.074 12.784 1.00 0.00 H +ATOM 6586 HD13 LEU A 412 5.591 5.589 13.688 1.00 0.00 H +ATOM 6587 HD21 LEU A 412 3.882 2.282 13.614 1.00 0.00 H +ATOM 6588 HD22 LEU A 412 4.696 2.267 15.196 1.00 0.00 H +ATOM 6589 HD23 LEU A 412 2.943 2.559 15.092 1.00 0.00 H +ATOM 6590 N VAL A 413 2.065 6.882 14.812 1.00 0.00 N +ATOM 6591 CA VAL A 413 1.229 7.365 13.722 1.00 0.00 C +ATOM 6592 C VAL A 413 1.251 8.885 13.629 1.00 0.00 C +ATOM 6593 O VAL A 413 1.469 9.444 12.550 1.00 0.00 O +ATOM 6594 CB VAL A 413 -0.220 6.886 13.878 1.00 0.00 C +ATOM 6595 CG1 VAL A 413 -1.128 7.609 12.895 1.00 0.00 C +ATOM 6596 CG2 VAL A 413 -0.287 5.387 13.668 1.00 0.00 C +ATOM 6597 H VAL A 413 1.626 6.391 15.577 1.00 0.00 H +ATOM 6598 HA VAL A 413 1.620 6.969 12.782 1.00 0.00 H +ATOM 6599 HB VAL A 413 -0.562 7.108 14.891 1.00 0.00 H +ATOM 6600 HG11 VAL A 413 -2.102 7.120 12.869 1.00 0.00 H +ATOM 6601 HG12 VAL A 413 -1.287 8.636 13.215 1.00 0.00 H +ATOM 6602 HG13 VAL A 413 -0.699 7.591 11.893 1.00 0.00 H +ATOM 6603 HG21 VAL A 413 0.542 4.878 14.161 1.00 0.00 H +ATOM 6604 HG22 VAL A 413 -1.199 5.022 14.117 1.00 0.00 H +ATOM 6605 HG23 VAL A 413 -0.261 5.154 12.603 1.00 0.00 H +ATOM 6606 N LEU A 414 1.035 9.550 14.760 1.00 0.00 N +ATOM 6607 CA LEU A 414 1.101 11.007 14.811 1.00 0.00 C +ATOM 6608 C LEU A 414 2.478 11.485 14.366 1.00 0.00 C +ATOM 6609 O LEU A 414 2.616 12.571 13.810 1.00 0.00 O +ATOM 6610 CB LEU A 414 0.786 11.515 16.220 1.00 0.00 C +ATOM 6611 CG LEU A 414 0.673 13.023 16.443 1.00 0.00 C +ATOM 6612 CD1 LEU A 414 -0.350 13.640 15.498 1.00 0.00 C +ATOM 6613 CD2 LEU A 414 0.292 13.293 17.885 1.00 0.00 C +ATOM 6614 H LEU A 414 0.855 9.046 15.616 1.00 0.00 H +ATOM 6615 HA LEU A 414 0.354 11.395 14.121 1.00 0.00 H +ATOM 6616 HB2 LEU A 414 -0.163 11.068 16.521 1.00 0.00 H +ATOM 6617 HB3 LEU A 414 1.553 11.130 16.895 1.00 0.00 H +ATOM 6618 HG LEU A 414 1.643 13.485 16.255 1.00 0.00 H +ATOM 6619 HD11 LEU A 414 -0.514 14.683 15.761 1.00 0.00 H +ATOM 6620 HD12 LEU A 414 0.020 13.605 14.474 1.00 0.00 H +ATOM 6621 HD13 LEU A 414 -1.298 13.105 15.563 1.00 0.00 H +ATOM 6622 HD21 LEU A 414 0.359 14.362 18.089 1.00 0.00 H +ATOM 6623 HD22 LEU A 414 -0.730 12.961 18.068 1.00 0.00 H +ATOM 6624 HD23 LEU A 414 0.958 12.762 18.564 1.00 0.00 H +ATOM 6625 N GLY A 415 3.493 10.660 14.606 1.00 0.00 N +ATOM 6626 CA GLY A 415 4.845 10.978 14.196 1.00 0.00 C +ATOM 6627 C GLY A 415 4.940 10.999 12.689 1.00 0.00 C +ATOM 6628 O GLY A 415 5.395 11.978 12.095 1.00 0.00 O +ATOM 6629 H GLY A 415 3.328 9.780 15.073 1.00 0.00 H +ATOM 6630 HA2 GLY A 415 5.137 11.948 14.599 1.00 0.00 H +ATOM 6631 HA3 GLY A 415 5.517 10.213 14.586 1.00 0.00 H +ATOM 6632 N MET A 416 4.488 9.912 12.074 1.00 0.00 N +ATOM 6633 CA MET A 416 4.516 9.772 10.626 1.00 0.00 C +ATOM 6634 C MET A 416 3.584 10.769 9.934 1.00 0.00 C +ATOM 6635 O MET A 416 3.842 11.181 8.805 1.00 0.00 O +ATOM 6636 CB MET A 416 4.149 8.342 10.232 1.00 0.00 C +ATOM 6637 CG MET A 416 5.111 7.294 10.768 1.00 0.00 C +ATOM 6638 SD MET A 416 4.721 5.633 10.182 1.00 0.00 S +ATOM 6639 CE MET A 416 4.836 5.870 8.410 1.00 0.00 C +ATOM 6640 H MET A 416 4.112 9.149 12.620 1.00 0.00 H +ATOM 6641 HA MET A 416 5.532 9.968 10.281 1.00 0.00 H +ATOM 6642 HB2 MET A 416 3.144 8.114 10.591 1.00 0.00 H +ATOM 6643 HB3 MET A 416 4.135 8.301 9.144 1.00 0.00 H +ATOM 6644 HG2 MET A 416 6.119 7.545 10.436 1.00 0.00 H +ATOM 6645 HG3 MET A 416 5.109 7.293 11.851 1.00 0.00 H +ATOM 6646 HE1 MET A 416 5.209 4.954 7.949 1.00 0.00 H +ATOM 6647 HE2 MET A 416 3.845 6.083 8.012 1.00 0.00 H +ATOM 6648 HE3 MET A 416 5.521 6.687 8.177 1.00 0.00 H +ATOM 6649 N MET A 417 2.506 11.154 10.611 1.00 0.00 N +ATOM 6650 CA MET A 417 1.580 12.145 10.068 1.00 0.00 C +ATOM 6651 C MET A 417 2.255 13.504 9.900 1.00 0.00 C +ATOM 6652 O MET A 417 2.058 14.185 8.892 1.00 0.00 O +ATOM 6653 CB MET A 417 0.348 12.281 10.966 1.00 0.00 C +ATOM 6654 CG MET A 417 -0.743 11.263 10.686 1.00 0.00 C +ATOM 6655 SD MET A 417 -1.929 11.121 12.038 1.00 0.00 S +ATOM 6656 CE MET A 417 -2.375 12.835 12.286 1.00 0.00 C +ATOM 6657 H MET A 417 2.326 10.779 11.531 1.00 0.00 H +ATOM 6658 HA MET A 417 1.250 11.816 9.081 1.00 0.00 H +ATOM 6659 HB2 MET A 417 0.656 12.213 12.008 1.00 0.00 H +ATOM 6660 HB3 MET A 417 -0.082 13.272 10.812 1.00 0.00 H +ATOM 6661 HG2 MET A 417 -1.242 11.521 9.762 1.00 0.00 H +ATOM 6662 HG3 MET A 417 -0.283 10.284 10.550 1.00 0.00 H +ATOM 6663 HE1 MET A 417 -3.176 12.888 13.023 1.00 0.00 H +ATOM 6664 HE2 MET A 417 -1.518 13.395 12.658 1.00 0.00 H +ATOM 6665 HE3 MET A 417 -2.712 13.266 11.343 1.00 0.00 H +ATOM 6666 N LEU A 418 3.059 13.887 10.889 1.00 0.00 N +ATOM 6667 CA LEU A 418 3.717 15.193 10.894 1.00 0.00 C +ATOM 6668 C LEU A 418 4.956 15.228 10.008 1.00 0.00 C +ATOM 6669 O LEU A 418 5.302 16.271 9.452 1.00 0.00 O +ATOM 6670 CB LEU A 418 4.092 15.586 12.319 1.00 0.00 C +ATOM 6671 CG LEU A 418 2.874 15.728 13.222 1.00 0.00 C +ATOM 6672 CD1 LEU A 418 3.281 16.238 14.589 1.00 0.00 C +ATOM 6673 CD2 LEU A 418 1.833 16.636 12.575 1.00 0.00 C +ATOM 6674 H LEU A 418 3.190 13.284 11.690 1.00 0.00 H +ATOM 6675 HA LEU A 418 3.039 15.936 10.475 1.00 0.00 H +ATOM 6676 HB2 LEU A 418 4.779 14.851 12.739 1.00 0.00 H +ATOM 6677 HB3 LEU A 418 4.583 16.548 12.258 1.00 0.00 H +ATOM 6678 HG LEU A 418 2.382 14.782 13.355 1.00 0.00 H +ATOM 6679 HD11 LEU A 418 4.035 15.580 15.023 1.00 0.00 H +ATOM 6680 HD12 LEU A 418 3.689 17.244 14.496 1.00 0.00 H +ATOM 6681 HD13 LEU A 418 2.414 16.262 15.250 1.00 0.00 H +ATOM 6682 HD21 LEU A 418 1.071 16.893 13.310 1.00 0.00 H +ATOM 6683 HD22 LEU A 418 2.305 17.550 12.214 1.00 0.00 H +ATOM 6684 HD23 LEU A 418 1.324 16.128 11.757 1.00 0.00 H +ATOM 6685 N LYS A 419 5.624 14.087 9.886 1.00 0.00 N +ATOM 6686 CA LYS A 419 6.778 13.979 9.012 1.00 0.00 C +ATOM 6687 C LYS A 419 6.369 14.141 7.550 1.00 0.00 C +ATOM 6688 O LYS A 419 7.072 14.782 6.765 1.00 0.00 O +ATOM 6689 CB LYS A 419 7.485 12.634 9.211 1.00 0.00 C +ATOM 6690 CG LYS A 419 8.596 12.376 8.209 1.00 0.00 C +ATOM 6691 CD LYS A 419 9.224 11.017 8.412 1.00 0.00 C +ATOM 6692 CE LYS A 419 10.348 10.778 7.420 1.00 0.00 C +ATOM 6693 NZ LYS A 419 10.990 9.451 7.636 1.00 0.00 N +ATOM 6694 H LYS A 419 5.314 13.265 10.386 1.00 0.00 H +ATOM 6695 HA LYS A 419 7.483 14.776 9.257 1.00 0.00 H +ATOM 6696 HB2 LYS A 419 7.902 12.608 10.219 1.00 0.00 H +ATOM 6697 HB3 LYS A 419 6.747 11.835 9.133 1.00 0.00 H +ATOM 6698 HG2 LYS A 419 8.205 12.400 7.192 1.00 0.00 H +ATOM 6699 HG3 LYS A 419 9.360 13.148 8.314 1.00 0.00 H +ATOM 6700 HD2 LYS A 419 9.625 10.961 9.420 1.00 0.00 H +ATOM 6701 HD3 LYS A 419 8.467 10.241 8.294 1.00 0.00 H +ATOM 6702 HE2 LYS A 419 9.938 10.819 6.410 1.00 0.00 H +ATOM 6703 HE3 LYS A 419 11.098 11.563 7.531 1.00 0.00 H +ATOM 6704 HZ1 LYS A 419 10.299 8.716 7.581 1.00 0.00 H +ATOM 6705 HZ2 LYS A 419 11.696 9.287 6.932 1.00 0.00 H +ATOM 6706 HZ3 LYS A 419 11.430 9.429 8.546 1.00 0.00 H +ATOM 6707 N HID A 420 5.218 13.579 7.196 1.00 0.00 N +ATOM 6708 CA HID A 420 4.859 13.414 5.792 1.00 0.00 C +ATOM 6709 C HID A 420 3.824 14.399 5.238 1.00 0.00 C +ATOM 6710 O HID A 420 3.574 14.405 4.033 1.00 0.00 O +ATOM 6711 CB HID A 420 4.348 11.989 5.562 1.00 0.00 C +ATOM 6712 CG HID A 420 5.427 10.953 5.554 1.00 0.00 C +ATOM 6713 CD2 HID A 420 6.048 10.306 6.566 1.00 0.00 C +ATOM 6714 ND1 HID A 420 5.985 10.470 4.389 1.00 0.00 N +ATOM 6715 CE1 HID A 420 6.905 9.571 4.686 1.00 0.00 C +ATOM 6716 NE2 HID A 420 6.965 9.452 6.000 1.00 0.00 N +ATOM 6717 H HID A 420 4.664 13.093 7.887 1.00 0.00 H +ATOM 6718 HA HID A 420 5.751 13.531 5.175 1.00 0.00 H +ATOM 6719 HB2 HID A 420 3.602 11.736 6.314 1.00 0.00 H +ATOM 6720 HB3 HID A 420 3.850 11.934 4.593 1.00 0.00 H +ATOM 6721 HD1 HID A 420 5.707 10.726 3.450 1.00 0.00 H +ATOM 6722 HD2 HID A 420 5.859 10.424 7.620 1.00 0.00 H +ATOM 6723 HE1 HID A 420 7.499 9.011 3.979 1.00 0.00 H +ATOM 6724 N PHE A 421 3.219 15.222 6.091 1.00 0.00 N +ATOM 6725 CA PHE A 421 2.127 16.084 5.631 1.00 0.00 C +ATOM 6726 C PHE A 421 2.044 17.455 6.301 1.00 0.00 C +ATOM 6727 O PHE A 421 2.480 17.642 7.438 1.00 0.00 O +ATOM 6728 CB PHE A 421 0.779 15.379 5.829 1.00 0.00 C +ATOM 6729 CG PHE A 421 0.653 14.073 5.099 1.00 0.00 C +ATOM 6730 CD1 PHE A 421 0.310 14.043 3.758 1.00 0.00 C +ATOM 6731 CD2 PHE A 421 0.862 12.873 5.758 1.00 0.00 C +ATOM 6732 CE1 PHE A 421 0.188 12.842 3.088 1.00 0.00 C +ATOM 6733 CE2 PHE A 421 0.745 11.669 5.091 1.00 0.00 C +ATOM 6734 CZ PHE A 421 0.405 11.653 3.758 1.00 0.00 C +ATOM 6735 H PHE A 421 3.439 15.199 7.077 1.00 0.00 H +ATOM 6736 HA PHE A 421 2.248 16.268 4.566 1.00 0.00 H +ATOM 6737 HB2 PHE A 421 0.633 15.204 6.892 1.00 0.00 H +ATOM 6738 HB3 PHE A 421 -0.022 16.039 5.495 1.00 0.00 H +ATOM 6739 HD1 PHE A 421 0.133 14.968 3.232 1.00 0.00 H +ATOM 6740 HD2 PHE A 421 1.127 12.871 6.805 1.00 0.00 H +ATOM 6741 HE1 PHE A 421 -0.103 12.831 2.048 1.00 0.00 H +ATOM 6742 HE2 PHE A 421 0.872 10.751 5.641 1.00 0.00 H +ATOM 6743 HZ PHE A 421 0.256 10.711 3.262 1.00 0.00 H +ATOM 6744 N ASP A 422 1.467 18.405 5.571 1.00 0.00 N +ATOM 6745 CA ASP A 422 0.997 19.665 6.136 1.00 0.00 C +ATOM 6746 C ASP A 422 -0.507 19.537 6.307 1.00 0.00 C +ATOM 6747 O ASP A 422 -1.136 18.738 5.613 1.00 0.00 O +ATOM 6748 CB ASP A 422 1.339 20.850 5.227 1.00 0.00 C +ATOM 6749 CG ASP A 422 2.819 21.183 5.227 1.00 0.00 C +ATOM 6750 OD1 ASP A 422 3.416 21.273 6.324 1.00 0.00 O +ATOM 6751 OD2 ASP A 422 3.387 21.343 4.124 1.00 0.00 O +ATOM 6752 H ASP A 422 1.166 18.182 4.634 1.00 0.00 H +ATOM 6753 HA ASP A 422 1.443 19.839 7.116 1.00 0.00 H +ATOM 6754 HB2 ASP A 422 1.008 20.632 4.211 1.00 0.00 H +ATOM 6755 HB3 ASP A 422 0.799 21.732 5.574 1.00 0.00 H +ATOM 6756 N PHE A 423 -1.094 20.318 7.209 1.00 0.00 N +ATOM 6757 CA PHE A 423 -2.522 20.177 7.484 1.00 0.00 C +ATOM 6758 C PHE A 423 -3.273 21.499 7.507 1.00 0.00 C +ATOM 6759 O PHE A 423 -2.881 22.450 8.183 1.00 0.00 O +ATOM 6760 CB PHE A 423 -2.730 19.433 8.804 1.00 0.00 C +ATOM 6761 CG PHE A 423 -2.295 18.001 8.753 1.00 0.00 C +ATOM 6762 CD1 PHE A 423 -3.139 17.029 8.251 1.00 0.00 C +ATOM 6763 CD2 PHE A 423 -1.030 17.632 9.179 1.00 0.00 C +ATOM 6764 CE1 PHE A 423 -2.736 15.711 8.188 1.00 0.00 C +ATOM 6765 CE2 PHE A 423 -0.620 16.316 9.118 1.00 0.00 C +ATOM 6766 CZ PHE A 423 -1.474 15.354 8.624 1.00 0.00 C +ATOM 6767 H PHE A 423 -0.552 20.975 7.751 1.00 0.00 H +ATOM 6768 HA PHE A 423 -2.985 19.567 6.713 1.00 0.00 H +ATOM 6769 HB2 PHE A 423 -2.196 19.952 9.602 1.00 0.00 H +ATOM 6770 HB3 PHE A 423 -3.792 19.457 9.055 1.00 0.00 H +ATOM 6771 HD1 PHE A 423 -4.121 17.301 7.892 1.00 0.00 H +ATOM 6772 HD2 PHE A 423 -0.352 18.379 9.566 1.00 0.00 H +ATOM 6773 HE1 PHE A 423 -3.405 14.960 7.795 1.00 0.00 H +ATOM 6774 HE2 PHE A 423 0.371 16.048 9.448 1.00 0.00 H +ATOM 6775 HZ PHE A 423 -1.152 14.324 8.562 1.00 0.00 H +ATOM 6776 N GLU A 424 -4.370 21.528 6.760 1.00 0.00 N +ATOM 6777 CA GLU A 424 -5.194 22.718 6.606 1.00 0.00 C +ATOM 6778 C GLU A 424 -6.575 22.503 7.219 1.00 0.00 C +ATOM 6779 O GLU A 424 -7.262 21.531 6.902 1.00 0.00 O +ATOM 6780 CB GLU A 424 -5.308 23.078 5.119 1.00 0.00 C +ATOM 6781 CG GLU A 424 -6.532 23.896 4.735 1.00 0.00 C +ATOM 6782 CD GLU A 424 -6.726 23.968 3.226 1.00 0.00 C +ATOM 6783 OE1 GLU A 424 -5.792 23.585 2.486 1.00 0.00 O +ATOM 6784 OE2 GLU A 424 -7.813 24.396 2.780 1.00 0.00 O +ATOM 6785 H GLU A 424 -4.632 20.704 6.239 1.00 0.00 H +ATOM 6786 HA GLU A 424 -4.731 23.568 7.109 1.00 0.00 H +ATOM 6787 HB2 GLU A 424 -4.403 23.602 4.809 1.00 0.00 H +ATOM 6788 HB3 GLU A 424 -5.365 22.143 4.559 1.00 0.00 H +ATOM 6789 HG2 GLU A 424 -7.436 23.440 5.119 1.00 0.00 H +ATOM 6790 HG3 GLU A 424 -6.442 24.903 5.145 1.00 0.00 H +ATOM 6791 N ASP A 425 -6.979 23.401 8.109 1.00 0.00 N +ATOM 6792 CA ASP A 425 -8.321 23.338 8.680 1.00 0.00 C +ATOM 6793 C ASP A 425 -9.336 23.774 7.616 1.00 0.00 C +ATOM 6794 O ASP A 425 -9.915 24.858 7.694 1.00 0.00 O +ATOM 6795 CB ASP A 425 -8.410 24.204 9.940 1.00 0.00 C +ATOM 6796 CG ASP A 425 -9.708 24.008 10.696 1.00 0.00 C +ATOM 6797 OD1 ASP A 425 -10.469 23.077 10.349 1.00 0.00 O +ATOM 6798 OD2 ASP A 425 -9.966 24.784 11.642 1.00 0.00 O +ATOM 6799 H ASP A 425 -6.381 24.173 8.365 1.00 0.00 H +ATOM 6800 HA ASP A 425 -8.529 22.306 8.967 1.00 0.00 H +ATOM 6801 HB2 ASP A 425 -7.592 23.928 10.608 1.00 0.00 H +ATOM 6802 HB3 ASP A 425 -8.288 25.257 9.682 1.00 0.00 H +ATOM 6803 N HIP A 426 -9.544 22.896 6.635 1.00 0.00 N +ATOM 6804 CA HIP A 426 -10.273 23.193 5.399 1.00 0.00 C +ATOM 6805 C HIP A 426 -11.684 23.744 5.609 1.00 0.00 C +ATOM 6806 O HIP A 426 -12.144 24.590 4.841 1.00 0.00 O +ATOM 6807 CB HIP A 426 -10.339 21.924 4.533 1.00 0.00 C +ATOM 6808 CG HIP A 426 -10.934 22.134 3.172 1.00 0.00 C +ATOM 6809 CD2 HIP A 426 -11.994 21.548 2.565 1.00 0.00 C +ATOM 6810 ND1 HIP A 426 -10.415 23.026 2.259 1.00 0.00 N +ATOM 6811 CE1 HIP A 426 -11.137 22.991 1.152 1.00 0.00 C +ATOM 6812 NE2 HIP A 426 -12.101 22.100 1.310 1.00 0.00 N +ATOM 6813 H HIP A 426 -9.060 22.011 6.680 1.00 0.00 H +ATOM 6814 HA HIP A 426 -9.705 23.951 4.858 1.00 0.00 H +ATOM 6815 HB2 HIP A 426 -9.328 21.561 4.419 1.00 0.00 H +ATOM 6816 HB3 HIP A 426 -10.913 21.158 5.058 1.00 0.00 H +ATOM 6817 HD1 HIP A 426 -9.627 23.644 2.433 1.00 0.00 H +ATOM 6818 HD2 HIP A 426 -12.640 20.817 3.029 1.00 0.00 H +ATOM 6819 HE1 HIP A 426 -10.988 23.623 0.286 1.00 0.00 H +ATOM 6820 HE2 HIP A 426 -12.823 21.872 0.637 1.00 0.00 H +ATOM 6821 N THR A 427 -12.370 23.271 6.644 1.00 0.00 N +ATOM 6822 CA THR A 427 -13.756 23.674 6.877 1.00 0.00 C +ATOM 6823 C THR A 427 -13.911 24.631 8.060 1.00 0.00 C +ATOM 6824 O THR A 427 -15.031 25.011 8.406 1.00 0.00 O +ATOM 6825 CB THR A 427 -14.659 22.448 7.124 1.00 0.00 C +ATOM 6826 CG2 THR A 427 -14.689 21.547 5.897 1.00 0.00 C +ATOM 6827 OG1 THR A 427 -14.163 21.708 8.248 1.00 0.00 O +ATOM 6828 H THR A 427 -11.954 22.593 7.266 1.00 0.00 H +ATOM 6829 HA THR A 427 -14.152 24.191 6.003 1.00 0.00 H +ATOM 6830 HB THR A 427 -15.677 22.778 7.332 1.00 0.00 H +ATOM 6831 HG1 THR A 427 -14.263 22.248 9.035 1.00 0.00 H +ATOM 6832 HG21 THR A 427 -15.399 20.735 6.063 1.00 0.00 H +ATOM 6833 HG22 THR A 427 -15.007 22.119 5.025 1.00 0.00 H +ATOM 6834 HG23 THR A 427 -13.704 21.119 5.710 1.00 0.00 H +ATOM 6835 N ASN A 428 -12.789 25.029 8.656 1.00 0.00 N +ATOM 6836 CA ASN A 428 -12.799 25.767 9.915 1.00 0.00 C +ATOM 6837 C ASN A 428 -13.718 25.062 10.908 1.00 0.00 C +ATOM 6838 O ASN A 428 -14.728 25.616 11.349 1.00 0.00 O +ATOM 6839 CB ASN A 428 -13.236 27.221 9.709 1.00 0.00 C +ATOM 6840 CG ASN A 428 -12.915 28.102 10.910 1.00 0.00 C +ATOM 6841 ND2 ASN A 428 -13.716 29.143 11.111 1.00 0.00 N +ATOM 6842 OD1 ASN A 428 -11.963 27.844 11.650 1.00 0.00 O +ATOM 6843 H ASN A 428 -11.894 24.723 8.300 1.00 0.00 H +ATOM 6844 HA ASN A 428 -11.782 25.754 10.300 1.00 0.00 H +ATOM 6845 HB2 ASN A 428 -12.698 27.631 8.854 1.00 0.00 H +ATOM 6846 HB3 ASN A 428 -14.301 27.278 9.479 1.00 0.00 H +ATOM 6847 HD21 ASN A 428 -14.276 29.128 11.950 1.00 0.00 H +ATOM 6848 HD22 ASN A 428 -13.394 30.048 10.807 1.00 0.00 H +ATOM 6849 N TYR A 429 -13.352 23.828 11.237 1.00 0.00 N +ATOM 6850 CA TYR A 429 -14.200 22.914 11.997 1.00 0.00 C +ATOM 6851 C TYR A 429 -14.586 23.414 13.389 1.00 0.00 C +ATOM 6852 O TYR A 429 -13.730 23.774 14.197 1.00 0.00 O +ATOM 6853 CB TYR A 429 -13.498 21.555 12.117 1.00 0.00 C +ATOM 6854 CG TYR A 429 -14.178 20.566 13.036 1.00 0.00 C +ATOM 6855 CD1 TYR A 429 -15.393 19.989 12.689 1.00 0.00 C +ATOM 6856 CD2 TYR A 429 -13.592 20.189 14.240 1.00 0.00 C +ATOM 6857 CE1 TYR A 429 -16.014 19.079 13.521 1.00 0.00 C +ATOM 6858 CE2 TYR A 429 -14.205 19.274 15.077 1.00 0.00 C +ATOM 6859 CZ TYR A 429 -15.416 18.724 14.713 1.00 0.00 C +ATOM 6860 OH TYR A 429 -16.034 17.816 15.541 1.00 0.00 O +ATOM 6861 H TYR A 429 -12.483 23.462 10.869 1.00 0.00 H +ATOM 6862 HA TYR A 429 -15.117 22.762 11.425 1.00 0.00 H +ATOM 6863 HB2 TYR A 429 -13.422 21.111 11.124 1.00 0.00 H +ATOM 6864 HB3 TYR A 429 -12.480 21.720 12.475 1.00 0.00 H +ATOM 6865 HD1 TYR A 429 -15.865 20.256 11.754 1.00 0.00 H +ATOM 6866 HD2 TYR A 429 -12.643 20.613 14.508 1.00 0.00 H +ATOM 6867 HE1 TYR A 429 -16.974 18.668 13.249 1.00 0.00 H +ATOM 6868 HE2 TYR A 429 -13.729 18.982 16.001 1.00 0.00 H +ATOM 6869 HH TYR A 429 -16.802 17.409 15.124 1.00 0.00 H +ATOM 6870 N GLU A 430 -15.887 23.427 13.659 1.00 0.00 N +ATOM 6871 CA GLU A 430 -16.386 23.720 14.997 1.00 0.00 C +ATOM 6872 C GLU A 430 -16.549 22.425 15.791 1.00 0.00 C +ATOM 6873 O GLU A 430 -17.360 21.566 15.429 1.00 0.00 O +ATOM 6874 CB GLU A 430 -17.714 24.478 14.931 1.00 0.00 C +ATOM 6875 CG GLU A 430 -17.551 25.984 14.815 1.00 0.00 C +ATOM 6876 CD GLU A 430 -18.546 26.742 15.671 1.00 0.00 C +ATOM 6877 OE1 GLU A 430 -19.502 26.111 16.173 1.00 0.00 O +ATOM 6878 OE2 GLU A 430 -18.364 27.966 15.848 1.00 0.00 O +ATOM 6879 H GLU A 430 -16.553 23.131 12.961 1.00 0.00 H +ATOM 6880 HA GLU A 430 -15.671 24.345 15.533 1.00 0.00 H +ATOM 6881 HB2 GLU A 430 -18.339 24.101 14.120 1.00 0.00 H +ATOM 6882 HB3 GLU A 430 -18.210 24.237 15.869 1.00 0.00 H +ATOM 6883 HG2 GLU A 430 -16.549 26.276 15.135 1.00 0.00 H +ATOM 6884 HG3 GLU A 430 -17.666 26.277 13.770 1.00 0.00 H +ATOM 6885 N LEU A 431 -15.779 22.297 16.872 1.00 0.00 N +ATOM 6886 CA LEU A 431 -15.733 21.064 17.661 1.00 0.00 C +ATOM 6887 C LEU A 431 -17.119 20.571 18.071 1.00 0.00 C +ATOM 6888 O LEU A 431 -17.874 21.273 18.744 1.00 0.00 O +ATOM 6889 CB LEU A 431 -14.861 21.256 18.906 1.00 0.00 C +ATOM 6890 CG LEU A 431 -14.637 20.000 19.753 1.00 0.00 C +ATOM 6891 CD1 LEU A 431 -14.075 18.866 18.907 1.00 0.00 C +ATOM 6892 CD2 LEU A 431 -13.717 20.289 20.931 1.00 0.00 C +ATOM 6893 H LEU A 431 -15.153 23.046 17.126 1.00 0.00 H +ATOM 6894 HA LEU A 431 -15.273 20.312 17.035 1.00 0.00 H +ATOM 6895 HB2 LEU A 431 -13.903 21.592 18.551 1.00 0.00 H +ATOM 6896 HB3 LEU A 431 -15.293 22.039 19.531 1.00 0.00 H +ATOM 6897 HG LEU A 431 -15.597 19.684 20.156 1.00 0.00 H +ATOM 6898 HD11 LEU A 431 -13.831 18.028 19.554 1.00 0.00 H +ATOM 6899 HD12 LEU A 431 -14.809 18.519 18.182 1.00 0.00 H +ATOM 6900 HD13 LEU A 431 -13.169 19.189 18.393 1.00 0.00 H +ATOM 6901 HD21 LEU A 431 -13.581 19.388 21.527 1.00 0.00 H +ATOM 6902 HD22 LEU A 431 -12.745 20.623 20.572 1.00 0.00 H +ATOM 6903 HD23 LEU A 431 -14.152 21.066 21.561 1.00 0.00 H +ATOM 6904 N ASP A 432 -17.439 19.356 17.640 1.00 0.00 N +ATOM 6905 CA ASP A 432 -18.721 18.719 17.924 1.00 0.00 C +ATOM 6906 C ASP A 432 -18.472 17.315 18.462 1.00 0.00 C +ATOM 6907 O ASP A 432 -18.394 16.355 17.696 1.00 0.00 O +ATOM 6908 CB ASP A 432 -19.585 18.673 16.658 1.00 0.00 C +ATOM 6909 CG ASP A 432 -20.930 18.007 16.883 1.00 0.00 C +ATOM 6910 OD1 ASP A 432 -21.501 18.158 17.983 1.00 0.00 O +ATOM 6911 OD2 ASP A 432 -21.422 17.336 15.950 1.00 0.00 O +ATOM 6912 H ASP A 432 -16.793 18.854 17.049 1.00 0.00 H +ATOM 6913 HA ASP A 432 -19.263 19.285 18.682 1.00 0.00 H +ATOM 6914 HB2 ASP A 432 -19.762 19.695 16.320 1.00 0.00 H +ATOM 6915 HB3 ASP A 432 -19.046 18.149 15.866 1.00 0.00 H +ATOM 6916 N ILE A 433 -18.332 17.200 19.780 1.00 0.00 N +ATOM 6917 CA ILE A 433 -17.973 15.929 20.409 1.00 0.00 C +ATOM 6918 C ILE A 433 -19.155 14.960 20.502 1.00 0.00 C +ATOM 6919 O ILE A 433 -20.172 15.263 21.129 1.00 0.00 O +ATOM 6920 CB ILE A 433 -17.397 16.158 21.819 1.00 0.00 C +ATOM 6921 CG1 ILE A 433 -16.110 16.979 21.735 1.00 0.00 C +ATOM 6922 CG2 ILE A 433 -17.146 14.831 22.529 1.00 0.00 C +ATOM 6923 CD1 ILE A 433 -15.459 17.217 23.070 1.00 0.00 C +ATOM 6924 H ILE A 433 -18.425 18.016 20.366 1.00 0.00 H +ATOM 6925 HA ILE A 433 -17.194 15.459 19.809 1.00 0.00 H +ATOM 6926 HB ILE A 433 -18.117 16.733 22.397 1.00 0.00 H +ATOM 6927 HG12 ILE A 433 -15.400 16.491 21.068 1.00 0.00 H +ATOM 6928 HG13 ILE A 433 -16.351 17.955 21.319 1.00 0.00 H +ATOM 6929 HG21 ILE A 433 -16.755 14.998 23.530 1.00 0.00 H +ATOM 6930 HG22 ILE A 433 -18.072 14.272 22.662 1.00 0.00 H +ATOM 6931 HG23 ILE A 433 -16.446 14.221 21.958 1.00 0.00 H +ATOM 6932 HD11 ILE A 433 -14.682 17.970 22.955 1.00 0.00 H +ATOM 6933 HD12 ILE A 433 -16.196 17.578 23.789 1.00 0.00 H +ATOM 6934 HD13 ILE A 433 -14.991 16.308 23.446 1.00 0.00 H +ATOM 6935 N LYS A 434 -19.006 13.795 19.873 1.00 0.00 N +ATOM 6936 CA LYS A 434 -20.032 12.756 19.899 1.00 0.00 C +ATOM 6937 C LYS A 434 -19.728 11.682 20.947 1.00 0.00 C +ATOM 6938 O LYS A 434 -18.610 11.173 21.024 1.00 0.00 O +ATOM 6939 CB LYS A 434 -20.179 12.103 18.520 1.00 0.00 C +ATOM 6940 CG LYS A 434 -21.192 10.965 18.508 1.00 0.00 C +ATOM 6941 CD LYS A 434 -21.253 10.234 17.181 1.00 0.00 C +ATOM 6942 CE LYS A 434 -22.311 9.136 17.232 1.00 0.00 C +ATOM 6943 NZ LYS A 434 -22.438 8.387 15.951 1.00 0.00 N +ATOM 6944 H LYS A 434 -18.154 13.607 19.366 1.00 0.00 H +ATOM 6945 HA LYS A 434 -20.996 13.206 20.141 1.00 0.00 H +ATOM 6946 HB2 LYS A 434 -20.505 12.866 17.813 1.00 0.00 H +ATOM 6947 HB3 LYS A 434 -19.208 11.719 18.204 1.00 0.00 H +ATOM 6948 HG2 LYS A 434 -20.936 10.216 19.256 1.00 0.00 H +ATOM 6949 HG3 LYS A 434 -22.178 11.369 18.743 1.00 0.00 H +ATOM 6950 HD2 LYS A 434 -21.512 10.942 16.396 1.00 0.00 H +ATOM 6951 HD3 LYS A 434 -20.281 9.792 16.963 1.00 0.00 H +ATOM 6952 HE2 LYS A 434 -22.061 8.438 18.032 1.00 0.00 H +ATOM 6953 HE3 LYS A 434 -23.273 9.594 17.470 1.00 0.00 H +ATOM 6954 HZ1 LYS A 434 -21.569 7.923 15.735 1.00 0.00 H +ATOM 6955 HZ2 LYS A 434 -23.175 7.700 16.039 1.00 0.00 H +ATOM 6956 HZ3 LYS A 434 -22.671 9.036 15.210 1.00 0.00 H +ATOM 6957 N GLU A 435 -20.736 11.330 21.742 1.00 0.00 N +ATOM 6958 CA GLU A 435 -20.575 10.320 22.784 1.00 0.00 C +ATOM 6959 C GLU A 435 -21.254 8.989 22.443 1.00 0.00 C +ATOM 6960 O GLU A 435 -22.463 8.934 22.225 1.00 0.00 O +ATOM 6961 CB GLU A 435 -21.126 10.842 24.108 1.00 0.00 C +ATOM 6962 CG GLU A 435 -20.606 12.212 24.502 1.00 0.00 C +ATOM 6963 CD GLU A 435 -20.993 12.594 25.919 1.00 0.00 C +ATOM 6964 OE1 GLU A 435 -21.219 11.682 26.742 1.00 0.00 O +ATOM 6965 OE2 GLU A 435 -21.071 13.804 26.213 1.00 0.00 O +ATOM 6966 H GLU A 435 -21.640 11.770 21.641 1.00 0.00 H +ATOM 6967 HA GLU A 435 -19.517 10.139 22.948 1.00 0.00 H +ATOM 6968 HB2 GLU A 435 -22.214 10.894 24.059 1.00 0.00 H +ATOM 6969 HB3 GLU A 435 -20.851 10.115 24.873 1.00 0.00 H +ATOM 6970 HG2 GLU A 435 -19.525 12.230 24.411 1.00 0.00 H +ATOM 6971 HG3 GLU A 435 -21.012 12.961 23.820 1.00 0.00 H +ATOM 6972 N THR A 436 -20.460 7.925 22.383 1.00 0.00 N +ATOM 6973 CA THR A 436 -20.980 6.561 22.358 1.00 0.00 C +ATOM 6974 C THR A 436 -20.354 5.837 23.546 1.00 0.00 C +ATOM 6975 O THR A 436 -19.657 4.833 23.375 1.00 0.00 O +ATOM 6976 CB THR A 436 -20.655 5.815 21.038 1.00 0.00 C +ATOM 6977 CG2 THR A 436 -21.034 6.658 19.825 1.00 0.00 C +ATOM 6978 OG1 THR A 436 -19.257 5.507 20.984 1.00 0.00 O +ATOM 6979 H THR A 436 -19.466 8.044 22.526 1.00 0.00 H +ATOM 6980 HA THR A 436 -22.063 6.563 22.492 1.00 0.00 H +ATOM 6981 HB THR A 436 -21.222 4.884 21.015 1.00 0.00 H +ATOM 6982 HG1 THR A 436 -19.058 4.953 21.745 1.00 0.00 H +ATOM 6983 HG21 THR A 436 -20.995 6.040 18.929 1.00 0.00 H +ATOM 6984 HG22 THR A 436 -22.044 7.049 19.940 1.00 0.00 H +ATOM 6985 HG23 THR A 436 -20.343 7.494 19.711 1.00 0.00 H +ATOM 6986 N LEU A 437 -20.621 6.377 24.739 1.00 0.00 N +ATOM 6987 CA LEU A 437 -19.875 6.115 25.980 1.00 0.00 C +ATOM 6988 C LEU A 437 -18.495 6.768 25.909 1.00 0.00 C +ATOM 6989 O LEU A 437 -18.146 7.591 26.755 1.00 0.00 O +ATOM 6990 CB LEU A 437 -19.741 4.618 26.272 1.00 0.00 C +ATOM 6991 CG LEU A 437 -21.035 3.841 26.512 1.00 0.00 C +ATOM 6992 CD1 LEU A 437 -20.714 2.379 26.737 1.00 0.00 C +ATOM 6993 CD2 LEU A 437 -21.811 4.415 27.692 1.00 0.00 C +ATOM 6994 H LEU A 437 -21.260 7.161 24.760 1.00 0.00 H +ATOM 6995 HA LEU A 437 -20.413 6.589 26.800 1.00 0.00 H +ATOM 6996 HB2 LEU A 437 -19.138 4.109 25.525 1.00 0.00 H +ATOM 6997 HB3 LEU A 437 -19.156 4.540 27.190 1.00 0.00 H +ATOM 6998 HG LEU A 437 -21.655 3.908 25.618 1.00 0.00 H +ATOM 6999 HD11 LEU A 437 -21.640 1.804 26.777 1.00 0.00 H +ATOM 7000 HD12 LEU A 437 -20.102 2.011 25.918 1.00 0.00 H +ATOM 7001 HD13 LEU A 437 -20.168 2.253 27.673 1.00 0.00 H +ATOM 7002 HD21 LEU A 437 -22.689 3.798 27.887 1.00 0.00 H +ATOM 7003 HD22 LEU A 437 -21.184 4.438 28.583 1.00 0.00 H +ATOM 7004 HD23 LEU A 437 -22.153 5.424 27.467 1.00 0.00 H +ATOM 7005 N THR A 438 -17.720 6.401 24.893 1.00 0.00 N +ATOM 7006 CA THR A 438 -16.429 7.026 24.630 1.00 0.00 C +ATOM 7007 C THR A 438 -16.589 8.367 23.911 1.00 0.00 C +ATOM 7008 O THR A 438 -17.674 8.699 23.433 1.00 0.00 O +ATOM 7009 CB THR A 438 -15.530 6.108 23.784 1.00 0.00 C +ATOM 7010 CG2 THR A 438 -15.101 4.893 24.596 1.00 0.00 C +ATOM 7011 OG1 THR A 438 -16.251 5.675 22.620 1.00 0.00 O +ATOM 7012 H THR A 438 -18.066 5.722 24.231 1.00 0.00 H +ATOM 7013 HA THR A 438 -15.927 7.212 25.579 1.00 0.00 H +ATOM 7014 HB THR A 438 -14.634 6.647 23.474 1.00 0.00 H +ATOM 7015 HG1 THR A 438 -17.018 5.169 22.903 1.00 0.00 H +ATOM 7016 HG21 THR A 438 -15.965 4.281 24.856 1.00 0.00 H +ATOM 7017 HG22 THR A 438 -14.409 4.297 24.010 1.00 0.00 H +ATOM 7018 HG23 THR A 438 -14.598 5.217 25.508 1.00 0.00 H +ATOM 7019 N LEU A 439 -15.500 9.130 23.835 1.00 0.00 N +ATOM 7020 CA LEU A 439 -15.509 10.440 23.182 1.00 0.00 C +ATOM 7021 C LEU A 439 -14.744 10.441 21.861 1.00 0.00 C +ATOM 7022 O LEU A 439 -13.685 9.820 21.733 1.00 0.00 O +ATOM 7023 CB LEU A 439 -14.904 11.505 24.099 1.00 0.00 C +ATOM 7024 CG LEU A 439 -15.541 11.787 25.459 1.00 0.00 C +ATOM 7025 CD1 LEU A 439 -14.778 12.903 26.149 1.00 0.00 C +ATOM 7026 CD2 LEU A 439 -17.011 12.147 25.319 1.00 0.00 C +ATOM 7027 H LEU A 439 -14.632 8.806 24.237 1.00 0.00 H +ATOM 7028 HA LEU A 439 -16.536 10.740 22.968 1.00 0.00 H +ATOM 7029 HB2 LEU A 439 -13.858 11.267 24.250 1.00 0.00 H +ATOM 7030 HB3 LEU A 439 -14.922 12.443 23.542 1.00 0.00 H +ATOM 7031 HG LEU A 439 -15.460 10.890 26.072 1.00 0.00 H +ATOM 7032 HD11 LEU A 439 -15.192 13.091 27.139 1.00 0.00 H +ATOM 7033 HD12 LEU A 439 -13.726 12.644 26.238 1.00 0.00 H +ATOM 7034 HD13 LEU A 439 -14.857 13.818 25.561 1.00 0.00 H +ATOM 7035 HD21 LEU A 439 -17.425 12.392 26.298 1.00 0.00 H +ATOM 7036 HD22 LEU A 439 -17.141 12.996 24.653 1.00 0.00 H +ATOM 7037 HD23 LEU A 439 -17.555 11.287 24.931 1.00 0.00 H +ATOM 7038 N LYS A 440 -15.290 11.152 20.884 1.00 0.00 N +ATOM 7039 CA LYS A 440 -14.596 11.413 19.633 1.00 0.00 C +ATOM 7040 C LYS A 440 -15.209 12.662 19.016 1.00 0.00 C +ATOM 7041 O LYS A 440 -16.392 12.929 19.207 1.00 0.00 O +ATOM 7042 CB LYS A 440 -14.683 10.218 18.677 1.00 0.00 C +ATOM 7043 CG LYS A 440 -16.074 9.960 18.100 1.00 0.00 C +ATOM 7044 CD LYS A 440 -16.030 9.834 16.577 1.00 0.00 C +ATOM 7045 CE LYS A 440 -17.428 9.700 15.984 1.00 0.00 C +ATOM 7046 NZ LYS A 440 -17.425 9.721 14.488 1.00 0.00 N +ATOM 7047 H LYS A 440 -16.187 11.597 21.029 1.00 0.00 H +ATOM 7048 HA LYS A 440 -13.546 11.588 19.866 1.00 0.00 H +ATOM 7049 HB2 LYS A 440 -13.980 10.405 17.864 1.00 0.00 H +ATOM 7050 HB3 LYS A 440 -14.337 9.316 19.183 1.00 0.00 H +ATOM 7051 HG2 LYS A 440 -16.449 9.023 18.515 1.00 0.00 H +ATOM 7052 HG3 LYS A 440 -16.796 10.724 18.369 1.00 0.00 H +ATOM 7053 HD2 LYS A 440 -15.569 10.733 16.164 1.00 0.00 H +ATOM 7054 HD3 LYS A 440 -15.429 8.967 16.298 1.00 0.00 H +ATOM 7055 HE2 LYS A 440 -17.883 8.774 16.338 1.00 0.00 H +ATOM 7056 HE3 LYS A 440 -18.030 10.538 16.340 1.00 0.00 H +ATOM 7057 HZ1 LYS A 440 -16.902 10.520 14.154 1.00 0.00 H +ATOM 7058 HZ2 LYS A 440 -16.997 8.879 14.128 1.00 0.00 H +ATOM 7059 HZ3 LYS A 440 -18.372 9.786 14.139 1.00 0.00 H +ATOM 7060 N PRO A 441 -14.396 13.460 18.308 1.00 0.00 N +ATOM 7061 CA PRO A 441 -14.932 14.636 17.618 1.00 0.00 C +ATOM 7062 C PRO A 441 -15.589 14.246 16.299 1.00 0.00 C +ATOM 7063 O PRO A 441 -14.931 13.653 15.451 1.00 0.00 O +ATOM 7064 CB PRO A 441 -13.691 15.498 17.389 1.00 0.00 C +ATOM 7065 CG PRO A 441 -12.574 14.524 17.304 1.00 0.00 C +ATOM 7066 CD PRO A 441 -12.928 13.380 18.213 1.00 0.00 C +ATOM 7067 HA PRO A 441 -15.638 15.181 18.245 1.00 0.00 H +ATOM 7068 HB2 PRO A 441 -13.768 16.112 16.491 1.00 0.00 H +ATOM 7069 HB3 PRO A 441 -13.535 16.130 18.261 1.00 0.00 H +ATOM 7070 HG2 PRO A 441 -12.489 14.159 16.280 1.00 0.00 H +ATOM 7071 HG3 PRO A 441 -11.630 14.982 17.601 1.00 0.00 H +ATOM 7072 HD2 PRO A 441 -12.605 12.432 17.782 1.00 0.00 H +ATOM 7073 HD3 PRO A 441 -12.478 13.535 19.187 1.00 0.00 H +ATOM 7074 N GLU A 442 -16.867 14.562 16.126 1.00 0.00 N +ATOM 7075 CA GLU A 442 -17.571 14.145 14.916 1.00 0.00 C +ATOM 7076 C GLU A 442 -17.529 15.202 13.817 1.00 0.00 C +ATOM 7077 O GLU A 442 -17.531 16.405 14.093 1.00 0.00 O +ATOM 7078 CB GLU A 442 -19.023 13.796 15.238 1.00 0.00 C +ATOM 7079 CG GLU A 442 -19.719 13.027 14.130 1.00 0.00 C +ATOM 7080 CD GLU A 442 -21.151 12.692 14.471 1.00 0.00 C +ATOM 7081 OE1 GLU A 442 -21.735 13.399 15.323 1.00 0.00 O +ATOM 7082 OE2 GLU A 442 -21.689 11.725 13.889 1.00 0.00 O +ATOM 7083 H GLU A 442 -17.376 15.075 16.832 1.00 0.00 H +ATOM 7084 HA GLU A 442 -17.107 13.235 14.534 1.00 0.00 H +ATOM 7085 HB2 GLU A 442 -19.027 13.165 16.125 1.00 0.00 H +ATOM 7086 HB3 GLU A 442 -19.567 14.716 15.457 1.00 0.00 H +ATOM 7087 HG2 GLU A 442 -19.735 13.619 13.217 1.00 0.00 H +ATOM 7088 HG3 GLU A 442 -19.168 12.104 13.938 1.00 0.00 H +ATOM 7089 N GLY A 443 -17.489 14.739 12.570 1.00 0.00 N +ATOM 7090 CA GLY A 443 -17.546 15.615 11.411 1.00 0.00 C +ATOM 7091 C GLY A 443 -16.219 16.264 11.074 1.00 0.00 C +ATOM 7092 O GLY A 443 -16.117 17.029 10.113 1.00 0.00 O +ATOM 7093 H GLY A 443 -17.491 13.743 12.406 1.00 0.00 H +ATOM 7094 HA2 GLY A 443 -17.867 15.025 10.552 1.00 0.00 H +ATOM 7095 HA3 GLY A 443 -18.286 16.397 11.586 1.00 0.00 H +ATOM 7096 N PHE A 444 -15.199 15.950 11.865 1.00 0.00 N +ATOM 7097 CA PHE A 444 -13.893 16.576 11.723 1.00 0.00 C +ATOM 7098 C PHE A 444 -13.244 16.218 10.398 1.00 0.00 C +ATOM 7099 O PHE A 444 -13.044 15.046 10.082 1.00 0.00 O +ATOM 7100 CB PHE A 444 -12.981 16.171 12.876 1.00 0.00 C +ATOM 7101 CG PHE A 444 -11.650 16.856 12.860 1.00 0.00 C +ATOM 7102 CD1 PHE A 444 -11.512 18.126 12.317 1.00 0.00 C +ATOM 7103 CD2 PHE A 444 -10.530 16.223 13.380 1.00 0.00 C +ATOM 7104 CE1 PHE A 444 -10.285 18.755 12.298 1.00 0.00 C +ATOM 7105 CE2 PHE A 444 -9.299 16.844 13.363 1.00 0.00 C +ATOM 7106 CZ PHE A 444 -9.176 18.115 12.824 1.00 0.00 C +ATOM 7107 H PHE A 444 -15.343 15.311 12.632 1.00 0.00 H +ATOM 7108 HA PHE A 444 -14.074 17.648 11.765 1.00 0.00 H +ATOM 7109 HB2 PHE A 444 -13.476 16.425 13.814 1.00 0.00 H +ATOM 7110 HB3 PHE A 444 -12.837 15.093 12.865 1.00 0.00 H +ATOM 7111 HD1 PHE A 444 -12.348 18.672 11.915 1.00 0.00 H +ATOM 7112 HD2 PHE A 444 -10.617 15.232 13.803 1.00 0.00 H +ATOM 7113 HE1 PHE A 444 -10.191 19.745 11.874 1.00 0.00 H +ATOM 7114 HE2 PHE A 444 -8.433 16.334 13.758 1.00 0.00 H +ATOM 7115 HZ PHE A 444 -8.210 18.598 12.792 1.00 0.00 H +ATOM 7116 N VAL A 445 -12.910 17.248 9.630 1.00 0.00 N +ATOM 7117 CA VAL A 445 -12.327 17.063 8.313 1.00 0.00 C +ATOM 7118 C VAL A 445 -11.140 17.998 8.105 1.00 0.00 C +ATOM 7119 O VAL A 445 -11.207 19.186 8.427 1.00 0.00 O +ATOM 7120 CB VAL A 445 -13.386 17.284 7.212 1.00 0.00 C +ATOM 7121 CG1 VAL A 445 -12.777 17.948 5.981 1.00 0.00 C +ATOM 7122 CG2 VAL A 445 -14.048 15.969 6.847 1.00 0.00 C +ATOM 7123 H VAL A 445 -13.103 18.190 9.938 1.00 0.00 H +ATOM 7124 HA VAL A 445 -11.952 16.050 8.243 1.00 0.00 H +ATOM 7125 HB VAL A 445 -14.158 17.958 7.589 1.00 0.00 H +ATOM 7126 HG11 VAL A 445 -13.504 17.930 5.171 1.00 0.00 H +ATOM 7127 HG12 VAL A 445 -12.546 18.995 6.179 1.00 0.00 H +ATOM 7128 HG13 VAL A 445 -11.877 17.418 5.682 1.00 0.00 H +ATOM 7129 HG21 VAL A 445 -14.889 16.157 6.180 1.00 0.00 H +ATOM 7130 HG22 VAL A 445 -13.348 15.311 6.337 1.00 0.00 H +ATOM 7131 HG23 VAL A 445 -14.426 15.475 7.743 1.00 0.00 H +ATOM 7132 N VAL A 446 -10.047 17.447 7.587 1.00 0.00 N +ATOM 7133 CA VAL A 446 -8.890 18.256 7.236 1.00 0.00 C +ATOM 7134 C VAL A 446 -8.489 18.045 5.784 1.00 0.00 C +ATOM 7135 O VAL A 446 -9.093 17.250 5.061 1.00 0.00 O +ATOM 7136 CB VAL A 446 -7.672 17.946 8.125 1.00 0.00 C +ATOM 7137 CG1 VAL A 446 -8.052 18.019 9.586 1.00 0.00 C +ATOM 7138 CG2 VAL A 446 -7.092 16.584 7.781 1.00 0.00 C +ATOM 7139 H VAL A 446 -10.043 16.465 7.346 1.00 0.00 H +ATOM 7140 HA VAL A 446 -9.118 19.315 7.356 1.00 0.00 H +ATOM 7141 HB VAL A 446 -6.900 18.697 7.952 1.00 0.00 H +ATOM 7142 HG11 VAL A 446 -7.166 17.861 10.203 1.00 0.00 H +ATOM 7143 HG12 VAL A 446 -8.454 19.008 9.810 1.00 0.00 H +ATOM 7144 HG13 VAL A 446 -8.796 17.268 9.843 1.00 0.00 H +ATOM 7145 HG21 VAL A 446 -6.298 16.345 8.489 1.00 0.00 H +ATOM 7146 HG22 VAL A 446 -7.857 15.813 7.866 1.00 0.00 H +ATOM 7147 HG23 VAL A 446 -6.655 16.565 6.784 1.00 0.00 H +ATOM 7148 N LYS A 447 -7.467 18.777 5.365 1.00 0.00 N +ATOM 7149 CA LYS A 447 -6.863 18.591 4.058 1.00 0.00 C +ATOM 7150 C LYS A 447 -5.372 18.399 4.291 1.00 0.00 C +ATOM 7151 O LYS A 447 -4.777 19.083 5.129 1.00 0.00 O +ATOM 7152 CB LYS A 447 -7.137 19.790 3.141 1.00 0.00 C +ATOM 7153 CG LYS A 447 -7.685 19.441 1.758 1.00 0.00 C +ATOM 7154 CD LYS A 447 -7.740 20.684 0.866 1.00 0.00 C +ATOM 7155 CE LYS A 447 -8.293 20.384 -0.525 1.00 0.00 C +ATOM 7156 NZ LYS A 447 -9.770 20.163 -0.550 1.00 0.00 N +ATOM 7157 H LYS A 447 -7.029 19.434 5.998 1.00 0.00 H +ATOM 7158 HA LYS A 447 -7.255 17.687 3.588 1.00 0.00 H +ATOM 7159 HB2 LYS A 447 -7.832 20.462 3.620 1.00 0.00 H +ATOM 7160 HB3 LYS A 447 -6.210 20.351 3.012 1.00 0.00 H +ATOM 7161 HG2 LYS A 447 -7.036 18.698 1.292 1.00 0.00 H +ATOM 7162 HG3 LYS A 447 -8.685 19.018 1.867 1.00 0.00 H +ATOM 7163 HD2 LYS A 447 -8.347 21.454 1.340 1.00 0.00 H +ATOM 7164 HD3 LYS A 447 -6.733 21.071 0.758 1.00 0.00 H +ATOM 7165 HE2 LYS A 447 -8.051 21.209 -1.196 1.00 0.00 H +ATOM 7166 HE3 LYS A 447 -7.798 19.486 -0.901 1.00 0.00 H +ATOM 7167 HZ1 LYS A 447 -10.039 19.577 0.228 1.00 0.00 H +ATOM 7168 HZ2 LYS A 447 -10.257 21.046 -0.502 1.00 0.00 H +ATOM 7169 HZ3 LYS A 447 -10.024 19.686 -1.408 1.00 0.00 H +ATOM 7170 N ALA A 448 -4.769 17.456 3.575 1.00 0.00 N +ATOM 7171 CA ALA A 448 -3.344 17.214 3.727 1.00 0.00 C +ATOM 7172 C ALA A 448 -2.591 17.511 2.435 1.00 0.00 C +ATOM 7173 O ALA A 448 -3.030 17.134 1.347 1.00 0.00 O +ATOM 7174 CB ALA A 448 -3.094 15.787 4.170 1.00 0.00 C +ATOM 7175 H ALA A 448 -5.285 16.904 2.906 1.00 0.00 H +ATOM 7176 HA ALA A 448 -2.942 17.849 4.505 1.00 0.00 H +ATOM 7177 HB1 ALA A 448 -2.026 15.629 4.302 1.00 0.00 H +ATOM 7178 HB2 ALA A 448 -3.591 15.603 5.122 1.00 0.00 H +ATOM 7179 HB3 ALA A 448 -3.468 15.088 3.421 1.00 0.00 H +ATOM 7180 N LYS A 449 -1.470 18.214 2.568 1.00 0.00 N +ATOM 7181 CA LYS A 449 -0.534 18.406 1.466 1.00 0.00 C +ATOM 7182 C LYS A 449 0.716 17.575 1.730 1.00 0.00 C +ATOM 7183 O LYS A 449 1.335 17.687 2.791 1.00 0.00 O +ATOM 7184 CB LYS A 449 -0.169 19.885 1.292 1.00 0.00 C +ATOM 7185 CG LYS A 449 -0.946 20.617 0.202 1.00 0.00 C +ATOM 7186 CD LYS A 449 -2.389 20.881 0.606 1.00 0.00 C +ATOM 7187 CE LYS A 449 -3.118 21.702 -0.451 1.00 0.00 C +ATOM 7188 NZ LYS A 449 -4.493 22.081 -0.017 1.00 0.00 N +ATOM 7189 H LYS A 449 -1.181 18.508 3.493 1.00 0.00 H +ATOM 7190 HA LYS A 449 -0.972 18.054 0.531 1.00 0.00 H +ATOM 7191 HB2 LYS A 449 -0.270 20.415 2.240 1.00 0.00 H +ATOM 7192 HB3 LYS A 449 0.883 19.944 1.007 1.00 0.00 H +ATOM 7193 HG2 LYS A 449 -0.457 21.575 0.020 1.00 0.00 H +ATOM 7194 HG3 LYS A 449 -0.920 20.037 -0.722 1.00 0.00 H +ATOM 7195 HD2 LYS A 449 -2.913 19.935 0.741 1.00 0.00 H +ATOM 7196 HD3 LYS A 449 -2.400 21.428 1.550 1.00 0.00 H +ATOM 7197 HE2 LYS A 449 -2.546 22.611 -0.643 1.00 0.00 H +ATOM 7198 HE3 LYS A 449 -3.174 21.123 -1.374 1.00 0.00 H +ATOM 7199 HZ1 LYS A 449 -5.036 21.247 0.150 1.00 0.00 H +ATOM 7200 HZ2 LYS A 449 -4.450 22.624 0.839 1.00 0.00 H +ATOM 7201 HZ3 LYS A 449 -4.937 22.641 -0.731 1.00 0.00 H +ATOM 7202 N SER A 450 1.080 16.735 0.767 1.00 0.00 N +ATOM 7203 CA SER A 450 2.213 15.835 0.930 1.00 0.00 C +ATOM 7204 C SER A 450 3.541 16.586 0.870 1.00 0.00 C +ATOM 7205 O SER A 450 3.748 17.441 0.005 1.00 0.00 O +ATOM 7206 CB SER A 450 2.179 14.737 -0.137 1.00 0.00 C +ATOM 7207 OG SER A 450 3.239 13.815 0.042 1.00 0.00 O +ATOM 7208 H SER A 450 0.542 16.682 -0.085 1.00 0.00 H +ATOM 7209 HA SER A 450 2.127 15.350 1.903 1.00 0.00 H +ATOM 7210 HB2 SER A 450 1.230 14.202 -0.080 1.00 0.00 H +ATOM 7211 HB3 SER A 450 2.269 15.192 -1.124 1.00 0.00 H +ATOM 7212 HG SER A 450 3.021 13.209 0.757 1.00 0.00 H +ATOM 7213 N LYS A 451 4.435 16.261 1.800 1.00 0.00 N +ATOM 7214 CA LYS A 451 5.775 16.837 1.822 1.00 0.00 C +ATOM 7215 C LYS A 451 6.709 16.109 0.858 1.00 0.00 C +ATOM 7216 O LYS A 451 7.893 16.436 0.765 1.00 0.00 O +ATOM 7217 CB LYS A 451 6.356 16.799 3.235 1.00 0.00 C +ATOM 7218 CG LYS A 451 5.685 17.736 4.220 1.00 0.00 C +ATOM 7219 CD LYS A 451 6.440 17.767 5.543 1.00 0.00 C +ATOM 7220 CE LYS A 451 5.767 18.680 6.549 1.00 0.00 C +ATOM 7221 NZ LYS A 451 5.651 20.073 6.049 1.00 0.00 N +ATOM 7222 H LYS A 451 4.198 15.569 2.498 1.00 0.00 H +ATOM 7223 HA LYS A 451 5.724 17.879 1.503 1.00 0.00 H +ATOM 7224 HB2 LYS A 451 6.308 15.777 3.617 1.00 0.00 H +ATOM 7225 HB3 LYS A 451 7.408 17.083 3.183 1.00 0.00 H +ATOM 7226 HG2 LYS A 451 5.667 18.735 3.783 1.00 0.00 H +ATOM 7227 HG3 LYS A 451 4.659 17.410 4.393 1.00 0.00 H +ATOM 7228 HD2 LYS A 451 6.418 16.779 5.955 1.00 0.00 H +ATOM 7229 HD3 LYS A 451 7.473 18.082 5.388 1.00 0.00 H +ATOM 7230 HE2 LYS A 451 4.768 18.296 6.761 1.00 0.00 H +ATOM 7231 HE3 LYS A 451 6.342 18.673 7.476 1.00 0.00 H +ATOM 7232 HZ1 LYS A 451 5.080 20.098 5.214 1.00 0.00 H +ATOM 7233 HZ2 LYS A 451 5.188 20.648 6.742 1.00 0.00 H +ATOM 7234 HZ3 LYS A 451 6.563 20.454 5.850 1.00 0.00 H +ATOM 7235 N LYS A 452 6.165 15.118 0.156 1.00 0.00 N +ATOM 7236 CA LYS A 452 6.908 14.334 -0.831 1.00 0.00 C +ATOM 7237 C LYS A 452 8.171 13.688 -0.257 1.00 0.00 C +ATOM 7238 O LYS A 452 9.250 13.782 -0.846 1.00 0.00 O +ATOM 7239 CB LYS A 452 7.268 15.201 -2.045 1.00 0.00 C +ATOM 7240 CG LYS A 452 6.086 15.528 -2.949 1.00 0.00 C +ATOM 7241 CD LYS A 452 5.493 14.263 -3.560 1.00 0.00 C +ATOM 7242 CE LYS A 452 6.509 13.530 -4.430 1.00 0.00 C +ATOM 7243 NZ LYS A 452 5.957 12.277 -5.025 1.00 0.00 N +ATOM 7244 H LYS A 452 5.187 14.902 0.291 1.00 0.00 H +ATOM 7245 HA LYS A 452 6.275 13.504 -1.130 1.00 0.00 H +ATOM 7246 HB2 LYS A 452 7.714 16.140 -1.719 1.00 0.00 H +ATOM 7247 HB3 LYS A 452 8.021 14.714 -2.662 1.00 0.00 H +ATOM 7248 HG2 LYS A 452 5.317 16.046 -2.374 1.00 0.00 H +ATOM 7249 HG3 LYS A 452 6.421 16.190 -3.749 1.00 0.00 H +ATOM 7250 HD2 LYS A 452 5.093 13.598 -2.796 1.00 0.00 H +ATOM 7251 HD3 LYS A 452 4.656 14.561 -4.193 1.00 0.00 H +ATOM 7252 HE2 LYS A 452 6.858 14.193 -5.223 1.00 0.00 H +ATOM 7253 HE3 LYS A 452 7.361 13.254 -3.808 1.00 0.00 H +ATOM 7254 HZ1 LYS A 452 6.707 11.714 -5.403 1.00 0.00 H +ATOM 7255 HZ2 LYS A 452 5.475 11.748 -4.310 1.00 0.00 H +ATOM 7256 HZ3 LYS A 452 5.310 12.511 -5.766 1.00 0.00 H +ATOM 7257 N ILE A 453 8.024 13.038 0.894 1.00 0.00 N +ATOM 7258 CA ILE A 453 9.088 12.216 1.468 1.00 0.00 C +ATOM 7259 C ILE A 453 8.729 10.743 1.316 1.00 0.00 C +ATOM 7260 O ILE A 453 7.724 10.288 1.862 1.00 0.00 O +ATOM 7261 CB ILE A 453 9.324 12.522 2.959 1.00 0.00 C +ATOM 7262 CG1 ILE A 453 9.588 14.014 3.174 1.00 0.00 C +ATOM 7263 CG2 ILE A 453 10.472 11.680 3.499 1.00 0.00 C +ATOM 7264 CD1 ILE A 453 9.781 14.386 4.626 1.00 0.00 C +ATOM 7265 H ILE A 453 7.115 13.003 1.333 1.00 0.00 H +ATOM 7266 HA ILE A 453 10.025 12.468 0.986 1.00 0.00 H +ATOM 7267 HB ILE A 453 8.421 12.260 3.515 1.00 0.00 H +ATOM 7268 HG12 ILE A 453 10.467 14.323 2.606 1.00 0.00 H +ATOM 7269 HG13 ILE A 453 8.734 14.586 2.814 1.00 0.00 H +ATOM 7270 HG21 ILE A 453 10.610 11.852 4.564 1.00 0.00 H +ATOM 7271 HG22 ILE A 453 10.265 10.617 3.381 1.00 0.00 H +ATOM 7272 HG23 ILE A 453 11.396 11.923 2.974 1.00 0.00 H +ATOM 7273 HD11 ILE A 453 9.722 15.470 4.730 1.00 0.00 H +ATOM 7274 HD12 ILE A 453 9.003 13.925 5.233 1.00 0.00 H +ATOM 7275 HD13 ILE A 453 10.760 14.061 4.979 1.00 0.00 H +ATOM 7276 N PRO A 454 9.549 9.992 0.566 1.00 0.00 N +ATOM 7277 CA PRO A 454 9.255 8.586 0.273 1.00 0.00 C +ATOM 7278 C PRO A 454 9.203 7.711 1.520 1.00 0.00 C +ATOM 7279 O PRO A 454 9.727 8.084 2.572 1.00 0.00 O +ATOM 7280 CB PRO A 454 10.421 8.163 -0.630 1.00 0.00 C +ATOM 7281 CG PRO A 454 10.951 9.439 -1.198 1.00 0.00 C +ATOM 7282 CD PRO A 454 10.776 10.449 -0.107 1.00 0.00 C +ATOM 7283 HA PRO A 454 8.316 8.521 -0.278 1.00 0.00 H +ATOM 7284 HB2 PRO A 454 11.204 7.690 -0.034 1.00 0.00 H +ATOM 7285 HB3 PRO A 454 10.090 7.482 -1.415 1.00 0.00 H +ATOM 7286 HG2 PRO A 454 11.997 9.345 -1.490 1.00 0.00 H +ATOM 7287 HG3 PRO A 454 10.346 9.730 -2.059 1.00 0.00 H +ATOM 7288 HD2 PRO A 454 11.617 10.416 0.587 1.00 0.00 H +ATOM 7289 HD3 PRO A 454 10.674 11.431 -0.566 1.00 0.00 H +ATOM 7290 N LEU A 455 8.553 6.559 1.387 1.00 0.00 N +ATOM 7291 CA LEU A 455 8.525 5.544 2.431 1.00 0.00 C +ATOM 7292 C LEU A 455 9.332 4.333 1.979 1.00 0.00 C +ATOM 7293 O LEU A 455 9.512 4.111 0.781 1.00 0.00 O +ATOM 7294 CB LEU A 455 7.084 5.138 2.760 1.00 0.00 C +ATOM 7295 CG LEU A 455 6.260 6.122 3.590 1.00 0.00 C +ATOM 7296 CD1 LEU A 455 4.790 5.737 3.602 1.00 0.00 C +ATOM 7297 CD2 LEU A 455 6.810 6.177 5.004 1.00 0.00 C +ATOM 7298 H LEU A 455 8.139 6.324 0.497 1.00 0.00 H +ATOM 7299 HA LEU A 455 8.997 5.920 3.338 1.00 0.00 H +ATOM 7300 HB2 LEU A 455 6.565 4.959 1.816 1.00 0.00 H +ATOM 7301 HB3 LEU A 455 7.101 4.184 3.291 1.00 0.00 H +ATOM 7302 HG LEU A 455 6.337 7.114 3.145 1.00 0.00 H +ATOM 7303 HD11 LEU A 455 4.245 6.400 4.265 1.00 0.00 H +ATOM 7304 HD12 LEU A 455 4.375 5.815 2.597 1.00 0.00 H +ATOM 7305 HD13 LEU A 455 4.678 4.716 3.964 1.00 0.00 H +ATOM 7306 HD21 LEU A 455 6.161 6.793 5.627 1.00 0.00 H +ATOM 7307 HD22 LEU A 455 6.861 5.177 5.437 1.00 0.00 H +ATOM 7308 HD23 LEU A 455 7.802 6.625 5.005 1.00 0.00 H +ATOM 7309 N GLY A 456 9.820 3.552 2.936 1.00 0.00 N +ATOM 7310 CA GLY A 456 10.607 2.376 2.615 1.00 0.00 C +ATOM 7311 C GLY A 456 9.762 1.128 2.467 1.00 0.00 C +ATOM 7312 O GLY A 456 8.785 1.109 1.718 1.00 0.00 O +ATOM 7313 H GLY A 456 9.637 3.767 3.905 1.00 0.00 H +ATOM 7314 HA2 GLY A 456 11.178 2.530 1.699 1.00 0.00 H +ATOM 7315 HA3 GLY A 456 11.324 2.218 3.420 1.00 0.00 H +ATOM 7316 N GLY A 457 10.150 0.077 3.180 1.00 0.00 N +ATOM 7317 CA GLY A 457 9.396 -1.161 3.186 1.00 0.00 C +ATOM 7318 C GLY A 457 8.714 -1.367 4.525 1.00 0.00 C +ATOM 7319 O GLY A 457 8.518 -0.418 5.285 1.00 0.00 O +ATOM 7320 H GLY A 457 10.950 0.149 3.790 1.00 0.00 H +ATOM 7321 HA2 GLY A 457 8.644 -1.188 2.397 1.00 0.00 H +ATOM 7322 HA3 GLY A 457 10.087 -1.986 3.013 1.00 0.00 H +ATOM 7323 N ILE A 458 8.340 -2.611 4.808 1.00 0.00 N +ATOM 7324 CA ILE A 458 7.715 -2.966 6.079 1.00 0.00 C +ATOM 7325 C ILE A 458 8.350 -4.249 6.621 1.00 0.00 C +ATOM 7326 O ILE A 458 8.552 -5.207 5.869 1.00 0.00 O +ATOM 7327 CB ILE A 458 6.183 -3.168 5.934 1.00 0.00 C +ATOM 7328 CG1 ILE A 458 5.534 -1.989 5.197 1.00 0.00 C +ATOM 7329 CG2 ILE A 458 5.541 -3.373 7.300 1.00 0.00 C +ATOM 7330 CD1 ILE A 458 4.051 -2.178 4.904 1.00 0.00 C +ATOM 7331 H ILE A 458 8.511 -3.355 4.147 1.00 0.00 H +ATOM 7332 HA ILE A 458 7.853 -2.143 6.773 1.00 0.00 H +ATOM 7333 HB ILE A 458 6.017 -4.069 5.341 1.00 0.00 H +ATOM 7334 HG12 ILE A 458 5.679 -1.069 5.764 1.00 0.00 H +ATOM 7335 HG13 ILE A 458 6.005 -1.865 4.223 1.00 0.00 H +ATOM 7336 HG21 ILE A 458 4.499 -3.637 7.172 1.00 0.00 H +ATOM 7337 HG22 ILE A 458 6.035 -4.148 7.872 1.00 0.00 H +ATOM 7338 HG23 ILE A 458 5.595 -2.449 7.876 1.00 0.00 H +ATOM 7339 HD11 ILE A 458 3.806 -1.697 3.956 1.00 0.00 H +ATOM 7340 HD12 ILE A 458 3.799 -3.238 4.835 1.00 0.00 H +ATOM 7341 HD13 ILE A 458 3.453 -1.707 5.681 1.00 0.00 H +ATOM 7342 N PRO A 459 8.687 -4.266 7.923 1.00 0.00 N +ATOM 7343 CA PRO A 459 9.223 -5.484 8.549 1.00 0.00 C +ATOM 7344 C PRO A 459 8.248 -6.674 8.504 1.00 0.00 C +ATOM 7345 O PRO A 459 8.671 -7.786 8.175 1.00 0.00 O +ATOM 7346 CB PRO A 459 9.488 -5.044 9.994 1.00 0.00 C +ATOM 7347 CG PRO A 459 9.700 -3.563 9.904 1.00 0.00 C +ATOM 7348 CD PRO A 459 8.764 -3.100 8.824 1.00 0.00 C +ATOM 7349 HA PRO A 459 10.164 -5.752 8.067 1.00 0.00 H +ATOM 7350 HB2 PRO A 459 8.607 -5.233 10.579 1.00 0.00 H +ATOM 7351 HB3 PRO A 459 10.351 -5.555 10.421 1.00 0.00 H +ATOM 7352 HG2 PRO A 459 9.488 -3.069 10.853 1.00 0.00 H +ATOM 7353 HG3 PRO A 459 10.729 -3.364 9.600 1.00 0.00 H +ATOM 7354 HD2 PRO A 459 7.779 -2.887 9.242 1.00 0.00 H +ATOM 7355 HD3 PRO A 459 9.183 -2.222 8.333 1.00 0.00 H +ATOM 7356 N SER A 460 6.975 -6.441 8.824 1.00 0.00 N +ATOM 7357 CA SER A 460 5.951 -7.491 8.773 1.00 0.00 C +ATOM 7358 C SER A 460 4.924 -7.225 7.668 1.00 0.00 C +ATOM 7359 O SER A 460 4.099 -8.085 7.347 1.00 0.00 O +ATOM 7360 CB SER A 460 5.236 -7.622 10.124 1.00 0.00 C +ATOM 7361 OG SER A 460 4.302 -6.572 10.321 1.00 0.00 O +ATOM 7362 OXT SER A 460 4.889 -6.137 7.097 1.00 0.00 O +ATOM 7363 H SER A 460 6.675 -5.504 9.048 1.00 0.00 H +ATOM 7364 HA SER A 460 6.413 -8.453 8.555 1.00 0.00 H +ATOM 7365 HB2 SER A 460 4.694 -8.568 10.139 1.00 0.00 H +ATOM 7366 HB3 SER A 460 5.966 -7.629 10.934 1.00 0.00 H +ATOM 7367 HG SER A 460 3.792 -6.475 9.510 1.00 0.00 H +TER +HETATM 7368 CAA HM1 A 461 -10.272 1.689 33.210 1.00 0.00 C +HETATM 7369 CAB HM1 A 461 -6.462 5.202 24.678 1.00 0.00 C +HETATM 7370 CAC HM1 A 461 -5.664 -2.528 24.085 1.00 0.00 C +HETATM 7371 CAD HM1 A 461 -9.473 -3.343 31.540 1.00 0.00 C +HETATM 7372 NA HM1 A 461 -8.759 1.776 29.737 1.00 0.00 N +HETATM 7373 CBA HM1 A 461 -11.769 1.425 33.101 1.00 0.00 C +HETATM 7374 CBB HM1 A 461 -6.112 6.490 24.606 1.00 0.00 C +HETATM 7375 CBC HM1 A 461 -5.830 -3.764 24.530 1.00 0.00 C +HETATM 7376 CBD HM1 A 461 -8.270 -3.853 32.334 1.00 0.00 C +HETATM 7377 NB HM1 A 461 -7.707 2.817 27.318 1.00 0.00 N +HETATM 7378 CGA HM1 A 461 -12.432 1.498 34.453 1.00 0.00 C +HETATM 7379 CGD HM1 A 461 -8.683 -4.276 33.720 1.00 0.00 C +HETATM 7380 ND HM1 A 461 -8.248 -1.001 28.815 1.00 0.00 N +HETATM 7381 CHA HM1 A 461 -9.061 -0.285 31.049 1.00 0.00 C +HETATM 7382 CHB HM1 A 461 -8.796 4.146 29.062 1.00 0.00 C +HETATM 7383 CHC HM1 A 461 -6.514 2.210 25.269 1.00 0.00 C +HETATM 7384 CHD HM1 A 461 -7.556 -2.278 26.819 1.00 0.00 C +HETATM 7385 CMA HM1 A 461 -10.101 4.558 31.924 1.00 0.00 C +HETATM 7386 CMB HM1 A 461 -8.027 6.590 27.236 1.00 0.00 C +HETATM 7387 CMC HM1 A 461 -5.100 0.308 23.220 1.00 0.00 C +HETATM 7388 CMD HM1 A 461 -8.469 -4.804 28.640 1.00 0.00 C +HETATM 7389 C1A HM1 A 461 -9.160 1.075 30.862 1.00 0.00 C +HETATM 7390 C1B HM1 A 461 -8.127 4.016 27.865 1.00 0.00 C +HETATM 7391 C1C HM1 A 461 -6.578 0.843 25.370 1.00 0.00 C +HETATM 7392 C1D HM1 A 461 -8.058 -2.188 28.108 1.00 0.00 C +HETATM 7393 O1A HM1 A 461 -13.665 1.258 34.532 1.00 0.00 O +HETATM 7394 O1D HM1 A 461 -8.276 -5.386 34.159 1.00 0.00 O +HETATM 7395 C2A HM1 A 461 -9.705 2.025 31.814 1.00 0.00 C +HETATM 7396 C2B HM1 A 461 -7.732 5.095 26.975 1.00 0.00 C +HETATM 7397 C2C HM1 A 461 -5.946 -0.072 24.455 1.00 0.00 C +HETATM 7398 C2D HM1 A 461 -8.472 -3.293 28.959 1.00 0.00 C +HETATM 7399 O2A HM1 A 461 -11.734 1.798 35.455 1.00 0.00 O +HETATM 7400 O2D HM1 A 461 -9.429 -3.506 34.379 1.00 0.00 O +HETATM 7401 C3A HM1 A 461 -9.631 3.244 31.268 1.00 0.00 C +HETATM 7402 C3B HM1 A 461 -7.109 4.543 25.920 1.00 0.00 C +HETATM 7403 C3C HM1 A 461 -6.207 -1.310 24.856 1.00 0.00 C +HETATM 7404 C3D HM1 A 461 -8.940 -2.648 30.271 1.00 0.00 C +HETATM 7405 C4A HM1 A 461 -9.036 3.117 29.950 1.00 0.00 C +HETATM 7406 C4B HM1 A 461 -7.075 3.114 26.131 1.00 0.00 C +HETATM 7407 C4C HM1 A 461 -7.035 -1.240 26.060 1.00 0.00 C +HETATM 7408 C4D HM1 A 461 -8.762 -1.230 30.091 1.00 0.00 C +HETATM 7409 NC HM1 A 461 -7.236 0.103 26.337 1.00 0.00 N +HETATM 7410 HAA1 HM1 A 461 -10.107 2.423 33.822 1.00 0.00 H +HETATM 7411 HAA2 HM1 A 461 -9.822 0.910 33.573 1.00 0.00 H +HETATM 7412 HAB HM1 A 461 -6.300 4.644 23.901 1.00 0.00 H +HETATM 7413 HAC HM1 A 461 -5.188 -2.386 23.252 1.00 0.00 H +HETATM 7414 HAD1 HM1 A 461 -10.061 -4.078 31.304 1.00 0.00 H +HETATM 7415 HAD2 HM1 A 461 -9.994 -2.723 32.074 1.00 0.00 H +HETATM 7416 HBA1 HM1 A 461 -11.919 0.550 32.711 1.00 0.00 H +HETATM 7417 HBA2 HM1 A 461 -12.172 2.074 32.504 1.00 0.00 H +HETATM 7418 HBB1 HM1 A 461 -5.710 6.839 23.795 1.00 0.00 H +HETATM 7419 HBB2 HM1 A 461 -6.260 7.076 25.365 1.00 0.00 H +HETATM 7420 HBC1 HM1 A 461 -5.478 -4.513 24.024 1.00 0.00 H +HETATM 7421 HBC2 HM1 A 461 -6.304 -3.920 25.362 1.00 0.00 H +HETATM 7422 HBD1 HM1 A 461 -7.596 -3.157 32.391 1.00 0.00 H +HETATM 7423 HBD2 HM1 A 461 -7.865 -4.602 31.870 1.00 0.00 H +HETATM 7424 HHA HM1 A 461 -9.211 -0.599 31.911 1.00 0.00 H +HETATM 7425 HHB HM1 A 461 -9.110 4.991 29.289 1.00 0.00 H +HETATM 7426 HHC HM1 A 461 -6.044 2.556 24.545 1.00 0.00 H +HETATM 7427 HHD HM1 A 461 -7.570 -3.119 26.423 1.00 0.00 H +HETATM 7428 HMA1 HM1 A 461 -10.841 4.374 32.523 1.00 0.00 H +HETATM 7429 HMA2 HM1 A 461 -10.389 5.178 31.236 1.00 0.00 H +HETATM 7430 HMA3 HM1 A 461 -9.369 4.949 32.426 1.00 0.00 H +HETATM 7431 HMB1 HM1 A 461 -8.849 6.674 27.745 1.00 0.00 H +HETATM 7432 HMB2 HM1 A 461 -8.122 7.054 26.389 1.00 0.00 H +HETATM 7433 HMB3 HM1 A 461 -7.295 6.982 27.738 1.00 0.00 H +HETATM 7434 HMC1 HM1 A 461 -4.433 -0.378 23.061 1.00 0.00 H +HETATM 7435 HMC2 HM1 A 461 -4.658 1.157 23.379 1.00 0.00 H +HETATM 7436 HMC3 HM1 A 461 -5.677 0.384 22.444 1.00 0.00 H +HETATM 7437 HMD1 HM1 A 461 -8.332 -5.307 29.458 1.00 0.00 H +HETATM 7438 HMD2 HM1 A 461 -7.754 -5.002 28.015 1.00 0.00 H +HETATM 7439 HMD3 HM1 A 461 -9.320 -5.053 28.246 1.00 0.00 H +HETATM 7440 FE FE1 A 462 -7.890 0.888 28.105 1.00 0.00 FE +END diff --git a/examples/parmfit/Toluene.inp b/examples/parmfit/Toluene.inp new file mode 100644 index 00000000..c6dabbef --- /dev/null +++ b/examples/parmfit/Toluene.inp @@ -0,0 +1,19 @@ +#model=uma(size=uma-s-1p1,task=omol) +#parmfit(method=correction,mol2=toluene_ff.mol2) +#device=gpu0 + +C 0.000000 1.520000 0.000000 +C 0.000000 0.000000 0.000000 +C 1.209000 -0.697500 0.000000 +C 1.209000 -2.092500 0.000000 +C 0.000000 -2.790000 0.000000 +C -1.209000 -2.092500 0.000000 +C -1.209000 -0.697500 0.000000 +H 1.026700 1.883300 0.000000 +H -0.513400 1.883300 0.889200 +H -0.513400 1.883300 -0.889200 +H 2.147000 -0.155900 0.000000 +H 2.147000 -2.634100 0.000000 +H 0.000000 -3.873200 0.000000 +H -2.147000 -2.634100 0.000000 +H -2.147000 -0.155900 0.000000 diff --git a/examples/parmfit/Toluene.out b/examples/parmfit/Toluene.out new file mode 100644 index 00000000..1375e885 --- /dev/null +++ b/examples/parmfit/Toluene.out @@ -0,0 +1,305 @@ + +********************************************************************** +* * +* M A P L E * +* * +* MAchine-learning Potential for Landscape Exploration * +* * +* * +* © 2025 University of Pittsburgh. All rights reserved. * +* Licensed under CC BY 4.0 for academic use. * +* * +* Principal Developer: Xujian Wang * +* * +********************************************************************** + + +Parsing # commands... +Global parameter: model = uma with options {'size': 'uma-s-1p1', 'task': 'omol'} +Task set to 'parmfit' +Global parameter: device = gpu0 +Parsed configuration: +---------------------------------------- +Task: parmfit +model : uma(size=uma-s-1p1,task=omol) +method : correction +mol2 : toluene_ff.mol2 +device : gpu0 + + Coordinates +********************************************************************** + +Group 1 (inline) +-------------------- +1 C 0.000000 1.520000 0.000000 +2 C 0.000000 0.000000 0.000000 +3 C 1.209000 -0.697500 0.000000 +4 C 1.209000 -2.092500 0.000000 +5 C 0.000000 -2.790000 0.000000 +6 C -1.209000 -2.092500 0.000000 +7 C -1.209000 -0.697500 0.000000 +8 H 1.026700 1.883300 0.000000 +9 H -0.513400 1.883300 0.889200 +10 H -0.513400 1.883300 -0.889200 +11 H 2.147000 -0.155900 0.000000 +12 H 2.147000 -2.634100 0.000000 +13 H 0.000000 -3.873200 0.000000 +14 H -2.147000 -2.634100 0.000000 +15 H -2.147000 -0.155900 0.000000 + +[Correction] initial parameter assignment ... + +====================================================================== + Parmfit Correction Setup +====================================================================== +Input mol2: toluene_ff.mol2 +Initial frcmod: Toluene_work/Toluene_original.frcmod +Topology atoms: 15 +Topology bonds: 15 +Bonded refinement: mSeminario +QM reference: disabled +QM compare: disabled +TorsionFit: enabled +Torsion backend: cgbs +Torsion constraint:projected +Torsion ensemble:false +Scan grid: 10.0000 deg x 36 steps +Stage2 refine: max_fast_cycles=3, max_iter_per_cycle=256, tol=1e-06 +Center bonds: auto-select non-ring center bonds with proper torsions + +Assigned terms: + bonds: 15 (unmatched: 0) + angles: 24 (unmatched: 0) + dihedrals: 30 (unmatched: 0) + impropers: 6 (unmatched: 4) + nonbonds: 15 (unmatched: 0) +====================================================================== + +[Correction] MLIP geometry optimization ... +[Correction] MLIP Hessian + mSeminario ... + +============================================================================================================ + mSeminario bond/angle changes +============================================================================================================ +Display convention: left = before this stage | right = after this stage +Only changed force-field items are shown below. + + +------------------------------------------------------------------------------------------------------------ + BONDS +------------------------------------------------------------------------------------------------------------ +(1,2) c3-ca k=243.910000 r=1.515000 | k=259.074388 r=1.501979 +(1,8) c3-hc k=345.250000 r=1.096000 | k=357.882337 r=1.088539 +(1,9) c3-hc k=345.250000 r=1.096000 | k=352.323741 r=1.090535 +(1,10) c3-hc k=345.250000 r=1.096000 | k=352.349426 r=1.090523 +(2,3) ca-ca k=354.250000 r=1.399000 | k=386.830987 r=1.388927 +(2,7) ca-ca k=354.250000 r=1.399000 | k=376.420010 r=1.392691 +(3,4) ca-ca k=354.250000 r=1.399000 | k=402.954593 r=1.387461 +(3,11) ca-ha k=360.690000 r=1.086000 | k=376.035622 r=1.083513 +(4,5) ca-ca k=354.250000 r=1.399000 | k=403.706894 r=1.385476 +(4,12) ca-ha k=360.690000 r=1.086000 | k=381.224140 r=1.082164 +(5,6) ca-ca k=354.250000 r=1.399000 | k=395.881109 r=1.388671 +(5,13) ca-ha k=360.690000 r=1.086000 | k=384.190576 r=1.080904 +(6,7) ca-ca k=354.250000 r=1.399000 | k=407.763028 r=1.384646 +(6,14) ca-ha k=360.690000 r=1.086000 | k=380.520192 r=1.082374 +(7,15) ca-ha k=360.690000 r=1.086000 | k=374.673131 r=1.084004 + +------------------------------------------------------------------------------------------------------------ + ANGLES +------------------------------------------------------------------------------------------------------------ +(2,1,8) ca-c3-hc k=43.610000 theta=110.6300 | k=47.668332 theta=110.8772 +(2,1,9) ca-c3-hc k=43.610000 theta=110.6300 | k=55.477406 theta=110.9242 +(2,1,10) ca-c3-hc k=43.610000 theta=110.6300 | k=54.488652 theta=110.9239 +(8,1,9) hc-c3-hc k=35.800000 theta=107.7300 | k=32.103476 theta=108.1509 +(8,1,10) hc-c3-hc k=35.800000 theta=107.7300 | k=30.994772 theta=108.1513 +(9,1,10) hc-c3-hc k=35.800000 theta=107.7300 | k=30.172750 theta=107.6872 +(1,2,3) c3-ca-ca k=60.740000 theta=120.8300 | k=97.209421 theta=120.8032 +(1,2,7) c3-ca-ca k=60.740000 theta=120.8300 | k=97.529099 theta=120.5269 +(3,2,7) ca-ca-ca k=63.670000 theta=120.0200 | k=113.869495 theta=118.6699 +(2,3,4) ca-ca-ca k=63.670000 theta=120.0200 | k=113.742451 theta=120.8270 +(2,3,11) ca-ca-ha k=44.900000 theta=119.8800 | k=33.014271 theta=119.1762 +(4,3,11) ca-ca-ha k=44.900000 theta=119.8800 | k=33.307914 theta=119.9968 +(3,4,5) ca-ca-ca k=63.670000 theta=120.0200 | k=112.535899 theta=120.0285 +(3,4,12) ca-ca-ha k=44.900000 theta=119.8800 | k=33.878610 theta=119.8169 +(5,4,12) ca-ca-ha k=44.900000 theta=119.8800 | k=33.481421 theta=120.1546 +(4,5,6) ca-ca-ca k=63.670000 theta=120.0200 | k=107.548884 theta=119.6534 +(4,5,13) ca-ca-ha k=44.900000 theta=119.8800 | k=33.159563 theta=120.1689 +(6,5,13) ca-ca-ha k=44.900000 theta=119.8800 | k=33.197345 theta=120.1777 +(5,6,7) ca-ca-ca k=63.670000 theta=120.0200 | k=108.629981 theta=120.0855 +(5,6,14) ca-ca-ha k=44.900000 theta=119.8800 | k=33.435065 theta=119.9649 +(7,6,14) ca-ca-ha k=44.900000 theta=119.8800 | k=33.443696 theta=119.9496 +(2,7,6) ca-ca-ca k=63.670000 theta=120.0200 | k=107.459978 theta=120.7357 +(2,7,15) ca-ca-ha k=44.900000 theta=119.8800 | k=33.695426 theta=119.3273 +(6,7,15) ca-ca-ha k=44.900000 theta=119.8800 | k=33.768829 theta=119.9370 + +[Correction] atomic charge fitting ... + +[Correction] TorsionFit ... + +============================================================================================================ + TorsionFit dihedral changes +============================================================================================================ +Display convention: left = before this stage | right = after this stage +Only changed force-field items are shown below. + + +------------------------------------------------------------------------------------------------------------ + DIHEDRALS +------------------------------------------------------------------------------------------------------------ +(3,2,1,8) ca-ca-c3-hc term=1 k=0.000000 n=1.000 phase=0.0000 | k=0.326541 n=1.000 phase=0.0094 +(3,2,1,8) ca-ca-c3-hc term=2 k=NA n=NA phase=NA | k=0.339315 n=2.000 phase=-179.9940 +(3,2,1,8) ca-ca-c3-hc term=3 k=NA n=NA phase=NA | k=0.292195 n=3.000 phase=107.4853 +(3,2,1,8) ca-ca-c3-hc term=4 k=NA n=NA phase=NA | k=0.223596 n=4.000 phase=-0.1076 +(7,2,1,8) ca-ca-c3-hc term=1 k=0.000000 n=1.000 phase=0.0000 | k=0.326622 n=1.000 phase=-179.9906 +(7,2,1,8) ca-ca-c3-hc term=2 k=NA n=NA phase=NA | k=0.339503 n=2.000 phase=-179.9940 +(7,2,1,8) ca-ca-c3-hc term=3 k=NA n=NA phase=NA | k=0.292359 n=3.000 phase=107.8106 +(7,2,1,8) ca-ca-c3-hc term=4 k=NA n=NA phase=NA | k=0.220954 n=4.000 phase=-0.1070 +(3,2,1,9) ca-ca-c3-hc term=1 k=0.000000 n=1.000 phase=0.0000 | k=0.326541 n=1.000 phase=0.0094 +(3,2,1,9) ca-ca-c3-hc term=2 k=NA n=NA phase=NA | k=0.339315 n=2.000 phase=-179.9940 +(3,2,1,9) ca-ca-c3-hc term=3 k=NA n=NA phase=NA | k=0.292195 n=3.000 phase=107.4853 +(3,2,1,9) ca-ca-c3-hc term=4 k=NA n=NA phase=NA | k=0.223596 n=4.000 phase=-0.1076 +(7,2,1,9) ca-ca-c3-hc term=1 k=0.000000 n=1.000 phase=0.0000 | k=0.326622 n=1.000 phase=-179.9906 +(7,2,1,9) ca-ca-c3-hc term=2 k=NA n=NA phase=NA | k=0.339503 n=2.000 phase=-179.9940 +(7,2,1,9) ca-ca-c3-hc term=3 k=NA n=NA phase=NA | k=0.292359 n=3.000 phase=107.8106 +(7,2,1,9) ca-ca-c3-hc term=4 k=NA n=NA phase=NA | k=0.220954 n=4.000 phase=-0.1070 +(3,2,1,10) ca-ca-c3-hc term=1 k=0.000000 n=1.000 phase=0.0000 | k=0.326541 n=1.000 phase=0.0094 +(3,2,1,10) ca-ca-c3-hc term=2 k=NA n=NA phase=NA | k=0.339315 n=2.000 phase=-179.9940 +(3,2,1,10) ca-ca-c3-hc term=3 k=NA n=NA phase=NA | k=0.292195 n=3.000 phase=107.4853 +(3,2,1,10) ca-ca-c3-hc term=4 k=NA n=NA phase=NA | k=0.223596 n=4.000 phase=-0.1076 +(7,2,1,10) ca-ca-c3-hc term=1 k=0.000000 n=1.000 phase=0.0000 | k=0.326622 n=1.000 phase=-179.9906 +(7,2,1,10) ca-ca-c3-hc term=2 k=NA n=NA phase=NA | k=0.339503 n=2.000 phase=-179.9940 +(7,2,1,10) ca-ca-c3-hc term=3 k=NA n=NA phase=NA | k=0.292359 n=3.000 phase=107.8106 +(7,2,1,10) ca-ca-c3-hc term=4 k=NA n=NA phase=NA | k=0.220954 n=4.000 phase=-0.1070 + +[Correction] export GROMACS ... +[Correction] export Amber ... + +====================================================================== + PARMFIT CORRECTION RESULT +====================================================================== +Status: completed +Input mol2: toluene_ff.mol2 + +Main products: + Amber mol2: Toluene_work/Toluene_maple.mol2 + Amber frcmod: Toluene_work/Toluene_maple.frcmod + GROMACS top: Toluene_work/Toluene_maple.top + GROMACS gro: Toluene_work/Toluene_maple.gro + Amber tleap: Toluene_work/Toluene_maple_tleap.in + +Charge fitting: + method: input + target charge: 0 + actual charge: -0.00099900 + work MOL2: toluene_ff.mol2 + final MOL2: Toluene_work/Toluene_maple.mol2 + +Stage timing: + TorsionFit 11s + Hessian + mSeminario 5s + geometry optimization 1s + initial parameter assignment 0s + export Amber 0s + export GROMACS 0s + charge fitting 0s + +Parameter changes: + bonded refinement: mSeminario + bonds changed by bonded refine: 15 + angles changed by bonded refine: 24 + dihedrals changed by TorsionFit: 6 + other changes: none + +Torsion energy trace: + +center bond (1, 2): + scan xyz: Toluene_work/torsionfit/Toluene_torsionfit_1-2_scan_final.xyz + angle_deg MLIP_ref orig_ref stage0_ref stage1_ref stage2_ref + 0.0036 0.014639 0.082154 0.021979 0.019651 0.019680 + 10.0036 0.015669 0.066086 0.012335 0.011301 0.010450 + 20.0036 0.018858 0.040615 -0.002190 -0.000033 -0.003296 + 30.0036 0.021841 0.025414 -0.004914 0.001381 -0.005173 + 40.0036 0.023523 0.030309 0.010172 0.020398 0.010564 + 50.0036 0.024183 0.045546 0.031034 0.044013 0.031792 + 60.0036 0.024807 0.050987 0.037958 0.051966 0.038893 + 70.0036 0.025291 0.036263 0.023137 0.036382 0.024210 + 80.0036 0.024414 0.011281 -0.001014 0.010002 0.000239 + 90.0036 0.021022 -0.003899 -0.013630 -0.005697 -0.012194 + 100.0036 0.015939 0.001180 -0.005194 -0.000396 -0.003642 + 110.0036 0.011150 0.017584 0.013794 0.016260 0.015384 + 120.0036 0.008838 0.025870 0.023322 0.024942 0.024925 + 130.0036 0.009487 0.015587 0.013176 0.015685 0.014786 + 140.0036 0.011384 -0.004158 -0.007054 -0.002237 -0.005524 + 150.0036 0.012538 -0.014270 -0.018164 -0.010372 -0.016915 + 160.0036 0.012261 -0.004987 -0.010354 0.000185 -0.009609 + 170.0036 0.011326 0.014343 0.007572 0.019908 0.007737 + 180.0036 0.011079 0.023988 0.017034 0.029821 0.016785 + 190.0036 0.011705 0.013333 0.008499 0.020342 0.008180 + 200.0036 0.011741 -0.008307 -0.008935 0.000804 -0.008979 + 210.0036 0.010314 -0.021317 -0.017409 -0.010469 -0.017003 + 220.0036 0.007345 -0.015322 -0.008985 -0.004880 -0.008163 + 230.0036 0.004668 0.001178 0.006850 0.008858 0.007961 + 240.0036 0.004170 0.009459 0.012290 0.013614 0.013596 + 250.0036 0.006004 -0.000363 -0.000191 0.002157 0.001272 + 260.0036 0.008687 -0.019073 -0.019433 -0.014604 -0.017874 + 270.0036 0.010193 -0.027933 -0.026429 -0.018383 -0.024917 + 280.0036 0.009987 -0.017563 -0.013061 -0.001982 -0.011781 + 290.0036 0.009231 0.002544 0.009695 0.022818 0.010630 + 300.0036 0.009105 0.012723 0.021543 0.035225 0.022167 + 310.0036 0.009817 0.002521 0.012196 0.024830 0.012649 + 320.0036 0.009949 -0.018777 -0.008836 0.001362 -0.008430 + 330.0036 0.008096 -0.031736 -0.022623 -0.015729 -0.022260 + 340.0036 0.004594 -0.025793 -0.018983 -0.015477 -0.018746 + 350.0036 0.001163 -0.009082 -0.005808 -0.004863 -0.005740 + 360.0036 0.000000 0.000000 0.000000 0.000000 0.000000 + MLIP_ref vs stage2_final: MAE = 0.014581 kcal/mol, RMSE = 0.017818 kcal/mol + +TorsionFit: + state: enabled + center bonds: (1, 2) + scan files: + (1, 2): Toluene_work/torsionfit/Toluene_torsionfit_1-2_scan_final.xyz + stage1: completed + stage2: enabled, max_fast_cycles=3 + fast cycles: executed=3, accepted=3, rejected=0 + final parameters: Stage2 fast cycle 3 + +Warnings: + none +====================================================================== + +====================================================================== + IMPORTANT +====================================================================== +Due to the limitations of custom atom types, the exported topology +must be normalized with ParmEd before use. tleap identifies hydrogens +by the leading character of the atom type, which MAPLE types do not +carry, so it writes an empty BONDS_INC_HYDROGEN section and SHAKE +(ntc=2) would constrain nothing. ParmEd rebuilds that section from +ATOMIC_NUMBER, e.g.: + tleap -f Toluene_maple_tleap.in + parmed -p Toluene_maple_gas.prmtop <<< $'outparm Toluene_maple_gas_parmed.prmtop\nquit' +====================================================================== + + + +Program started: 2026-08-04 23:26:17 + +====================================================================== + TIMING SUMMARY +====================================================================== +Input Reading....................................... 0.017 s ( 0.1 %) + Settings Parsing.................................... 0.016 s ( 92.2 %) + Coordinate Section Parsing.......................... 0.000 s ( 2.6 %) + Post-Processing Expansion........................... 0.000 s ( 0.0 %) +MLP Initialization.................................. 8.246 s ( 32.5 %) +Job Dispatching..................................... 17.110 s ( 67.4 %) + Parmfit optimization................................ 17.109 s ( 100.0 %) + Parmfit correction.................................. 17.066 s ( 99.7 %) +====================================================================== +Total wall time: 25.373 s +Total CPU time: 27.885 s +====================================================================== + +Program ended: 2026-08-04 23:26:43 +TOTAL RUN TIME: 0 days 0 hours 0 minutes 25 seconds 373 msec diff --git a/examples/parmfit/Toluene_work/Toluene_maple.frcmod b/examples/parmfit/Toluene_work/Toluene_maple.frcmod new file mode 100644 index 00000000..9f212b73 --- /dev/null +++ b/examples/parmfit/Toluene_work/Toluene_maple.frcmod @@ -0,0 +1,137 @@ +REMARK MAPLE correction refined frcmod + +MASS +Z0 12.010 +Z1 12.010 +Z2 12.010 +Z3 12.010 +Z4 12.010 +Z5 12.010 +Z6 12.010 +Z7 1.008 +Z8 1.008 +Z9 1.008 +ZA 1.008 +ZB 1.008 +ZC 1.008 +ZD 1.008 +ZE 1.008 + +BOND +Z0-Z1 259.074 1.5020 +Z0-Z7 357.882 1.0885 +Z0-Z8 352.324 1.0905 +Z0-Z9 352.349 1.0905 +Z1-Z2 386.831 1.3889 +Z1-Z6 376.420 1.3927 +Z2-Z3 402.955 1.3875 +Z2-ZA 376.036 1.0835 +Z3-Z4 403.707 1.3855 +Z3-ZB 381.224 1.0822 +Z4-Z5 395.881 1.3887 +Z4-ZC 384.191 1.0809 +Z5-Z6 407.763 1.3846 +Z5-ZD 380.520 1.0824 +Z6-ZE 374.673 1.0840 + +ANGLE +Z0-Z1-Z2 97.209 120.803 +Z0-Z1-Z6 97.529 120.527 +Z1-Z0-Z7 47.668 110.877 +Z1-Z0-Z8 55.477 110.924 +Z1-Z0-Z9 54.489 110.924 +Z1-Z2-Z3 113.742 120.827 +Z1-Z2-ZA 33.014 119.176 +Z1-Z6-Z5 107.460 120.736 +Z1-Z6-ZE 33.695 119.327 +Z2-Z1-Z6 113.869 118.670 +Z2-Z3-Z4 112.536 120.028 +Z2-Z3-ZB 33.879 119.817 +Z3-Z2-ZA 33.308 119.997 +Z3-Z4-Z5 107.549 119.653 +Z3-Z4-ZC 33.160 120.169 +Z4-Z3-ZB 33.481 120.155 +Z4-Z5-Z6 108.630 120.086 +Z4-Z5-ZD 33.435 119.965 +Z5-Z4-ZC 33.197 120.178 +Z5-Z6-ZE 33.769 119.937 +Z6-Z5-ZD 33.444 119.950 +Z7-Z0-Z8 32.103 108.151 +Z7-Z0-Z9 30.995 108.151 +Z8-Z0-Z9 30.173 107.687 + +DIHE +Z0-Z1-Z2-Z3 1 3.6250 180.000 2.000 +Z0-Z1-Z2-ZA 1 3.6250 180.000 2.000 +Z0-Z1-Z6-Z5 1 3.6250 180.000 2.000 +Z0-Z1-Z6-ZE 1 3.6250 180.000 2.000 +Z1-Z2-Z3-Z4 1 3.6250 180.000 2.000 +Z1-Z2-Z3-ZB 1 3.6250 180.000 2.000 +Z1-Z6-Z5-Z4 1 3.6250 180.000 2.000 +Z1-Z6-Z5-ZD 1 3.6250 180.000 2.000 +Z2-Z1-Z0-Z7 1 0.3265 0.009 -1.000 +Z2-Z1-Z0-Z7 1 0.3393 -179.994 -2.000 +Z2-Z1-Z0-Z7 1 0.2922 107.485 -3.000 +Z2-Z1-Z0-Z7 1 0.2236 -0.108 4.000 +Z2-Z1-Z0-Z8 1 0.3265 0.009 -1.000 +Z2-Z1-Z0-Z8 1 0.3393 -179.994 -2.000 +Z2-Z1-Z0-Z8 1 0.2922 107.485 -3.000 +Z2-Z1-Z0-Z8 1 0.2236 -0.108 4.000 +Z2-Z1-Z0-Z9 1 0.3265 0.009 -1.000 +Z2-Z1-Z0-Z9 1 0.3393 -179.994 -2.000 +Z2-Z1-Z0-Z9 1 0.2922 107.485 -3.000 +Z2-Z1-Z0-Z9 1 0.2236 -0.108 4.000 +Z2-Z1-Z6-Z5 1 3.6250 180.000 2.000 +Z2-Z1-Z6-ZE 1 3.6250 180.000 2.000 +Z2-Z3-Z4-Z5 1 3.6250 180.000 2.000 +Z2-Z3-Z4-ZC 1 3.6250 180.000 2.000 +Z3-Z2-Z1-Z6 1 3.6250 180.000 2.000 +Z3-Z4-Z5-Z6 1 3.6250 180.000 2.000 +Z3-Z4-Z5-ZD 1 3.6250 180.000 2.000 +Z4-Z3-Z2-ZA 1 3.6250 180.000 2.000 +Z4-Z5-Z6-ZE 1 3.6250 180.000 2.000 +Z5-Z4-Z3-ZB 1 3.6250 180.000 2.000 +Z6-Z1-Z0-Z7 1 0.3266 -179.991 -1.000 +Z6-Z1-Z0-Z7 1 0.3395 -179.994 -2.000 +Z6-Z1-Z0-Z7 1 0.2924 107.811 -3.000 +Z6-Z1-Z0-Z7 1 0.2210 -0.107 4.000 +Z6-Z1-Z0-Z8 1 0.3266 -179.991 -1.000 +Z6-Z1-Z0-Z8 1 0.3395 -179.994 -2.000 +Z6-Z1-Z0-Z8 1 0.2924 107.811 -3.000 +Z6-Z1-Z0-Z8 1 0.2210 -0.107 4.000 +Z6-Z1-Z0-Z9 1 0.3266 -179.991 -1.000 +Z6-Z1-Z0-Z9 1 0.3395 -179.994 -2.000 +Z6-Z1-Z0-Z9 1 0.2924 107.811 -3.000 +Z6-Z1-Z0-Z9 1 0.2210 -0.107 4.000 +Z6-Z1-Z2-ZA 1 3.6250 180.000 2.000 +Z6-Z5-Z4-ZC 1 3.6250 180.000 2.000 +ZA-Z2-Z3-ZB 1 3.6250 180.000 2.000 +ZB-Z3-Z4-ZC 1 3.6250 180.000 2.000 +ZC-Z4-Z5-ZD 1 3.6250 180.000 2.000 +ZD-Z5-Z6-ZE 1 3.6250 180.000 2.000 + +IMPROPER +Z0-Z2-Z1-Z6 1.1000 180.000 2.000 +Z1-Z3-Z2-ZA 1.1000 180.000 2.000 +Z1-Z5-Z6-ZE 1.1000 180.000 2.000 +Z2-Z4-Z3-ZB 1.1000 180.000 2.000 +Z3-Z5-Z4-ZC 1.1000 180.000 2.000 +Z4-Z6-Z5-ZD 1.1000 180.000 2.000 + +NONBON +Z0 1.906900 0.107800 +Z1 1.860600 0.098800 +Z2 1.860600 0.098800 +Z3 1.860600 0.098800 +Z4 1.860600 0.098800 +Z5 1.860600 0.098800 +Z6 1.860600 0.098800 +Z7 1.459300 0.020800 +Z8 1.459300 0.020800 +Z9 1.459300 0.020800 +ZA 1.473500 0.016100 +ZB 1.473500 0.016100 +ZC 1.473500 0.016100 +ZD 1.473500 0.016100 +ZE 1.473500 0.016100 + diff --git a/examples/parmfit/Toluene_work/Toluene_maple.gro b/examples/parmfit/Toluene_work/Toluene_maple.gro new file mode 100644 index 00000000..607fb0de --- /dev/null +++ b/examples/parmfit/Toluene_work/Toluene_maple.gro @@ -0,0 +1,18 @@ +Toluene_maple + 15 + 1MOL C7 1 0.000 0.150 -0.000 + 1MOL C1 2 0.000 0.000 -0.000 + 1MOL C2 3 0.120 -0.071 0.000 + 1MOL C3 4 0.120 -0.209 0.000 + 1MOL C4 5 0.000 -0.279 -0.000 + 1MOL C5 6 -0.120 -0.209 0.000 + 1MOL C6 7 -0.120 -0.071 -0.000 + 1MOL H71 8 0.102 0.189 0.000 + 1MOL H72 9 -0.051 0.189 0.088 + 1MOL H73 10 -0.051 0.189 -0.088 + 1MOL H2 11 0.213 -0.016 0.000 + 1MOL H3 12 0.214 -0.263 -0.000 + 1MOL H4 13 -0.000 -0.387 -0.000 + 1MOL H5 14 -0.214 -0.263 0.000 + 1MOL H6 15 -0.213 -0.016 0.000 + 0.92772 1.07646 0.67610 diff --git a/examples/parmfit/Toluene_work/Toluene_maple.mol2 b/examples/parmfit/Toluene_work/Toluene_maple.mol2 new file mode 100644 index 00000000..fb294215 --- /dev/null +++ b/examples/parmfit/Toluene_work/Toluene_maple.mol2 @@ -0,0 +1,41 @@ +@MOLECULE +TOLUENE + 15 15 1 0 0 +SMALL +abcg2 + + +@ATOM + 1 C7 0.000968 1.504979 -0.000009 Z0 1 TOL -0.05380000 + 2 C1 0.002847 0.003001 -0.000051 Z1 1 TOL -0.07730000 + 3 C2 1.196730 -0.706762 0.000017 Z2 1 TOL -0.11300000 + 4 C3 1.199043 -2.094221 0.000022 Z3 1 TOL -0.10850000 + 5 C4 0.000687 -2.789553 -0.000008 Z4 1 TOL -0.11700000 + 6 C5 -1.199230 -2.090550 0.000006 Z5 1 TOL -0.10850000 + 7 C6 -1.195918 -0.705908 -0.000036 Z6 1 TOL -0.11300000 + 8 H71 1.017554 1.894170 0.000013 Z7 1 TOL 0.04336700 + 9 H72 -0.511668 1.893778 0.880506 Z8 1 TOL 0.04336700 + 10 H73 -0.511651 1.893818 -0.880501 Z9 1 TOL 0.04336700 + 11 H2 2.134206 -0.163494 0.000016 ZA 1 TOL 0.11200000 + 12 H3 2.138844 -2.630739 -0.000015 ZB 1 TOL 0.11200000 + 13 H4 -0.000160 -3.870457 -0.000009 ZC 1 TOL 0.11200000 + 14 H5 -2.138360 -2.628667 0.000037 ZD 1 TOL 0.11200000 + 15 H6 -2.133992 -0.162692 0.000014 ZE 1 TOL 0.11200000 +@BOND + 1 1 2 1 + 2 1 8 1 + 3 1 9 1 + 4 1 10 1 + 5 2 3 ar + 6 3 4 ar + 7 4 5 ar + 8 5 6 ar + 9 6 7 ar + 10 7 2 ar + 11 3 11 1 + 12 4 12 1 + 13 5 13 1 + 14 6 14 1 + 15 7 15 1 +@SUBSTRUCTURE + 1 TOL 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/parmfit/Toluene_work/Toluene_maple.top b/examples/parmfit/Toluene_work/Toluene_maple.top new file mode 100644 index 00000000..b1662b18 --- /dev/null +++ b/examples/parmfit/Toluene_work/Toluene_maple.top @@ -0,0 +1,176 @@ +; File Toluene_maple.top was generated by MAPLE parmfit +; This is a standalone topology file +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ +1 2 yes 0.5 0.83333333 + +[ atomtypes ] +; name at.num mass charge ptype sigma epsilon +c3 6 12.011000 0.00000000 A 0.33977095 0.4510352 +ca 6 12.011000 0.00000000 A 0.33152123 0.4133792 +hc 1 1.008000 0.00000000 A 0.26001770 0.0870272 +ha 1 1.008000 0.00000000 A 0.26254785 0.0673624 + +[ moleculetype ] +; Name nrexcl +MOL 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass +; residue 1 MOL rtp MOL q 0.0 + 1 c3 1 MOL C7 1 -0.05380000 12.011000 + 2 ca 1 MOL C1 2 -0.07730000 12.011000 + 3 ca 1 MOL C2 3 -0.11300000 12.011000 + 4 ca 1 MOL C3 4 -0.10850000 12.011000 + 5 ca 1 MOL C4 5 -0.11700000 12.011000 + 6 ca 1 MOL C5 6 -0.10850000 12.011000 + 7 ca 1 MOL C6 7 -0.11300000 12.011000 + 8 hc 1 MOL H71 8 0.04336700 1.008000 + 9 hc 1 MOL H72 9 0.04336700 1.008000 + 10 hc 1 MOL H73 10 0.04336700 1.008000 + 11 ha 1 MOL H2 11 0.11200000 1.008000 + 12 ha 1 MOL H3 12 0.11200000 1.008000 + 13 ha 1 MOL H4 13 0.11200000 1.008000 + 14 ha 1 MOL H5 14 0.11200000 1.008000 + 15 ha 1 MOL H6 15 0.11200000 1.008000 + +[ bonds ] +; ai aj funct c0 c1 + 1 2 1 0.15020 216793.447851 + 1 8 1 0.10885 299475.939872 + 1 9 1 0.10905 294824.506382 + 1 10 1 0.10905 294845.999302 + 2 3 1 0.13889 323700.169708 + 2 7 1 0.13927 314988.264266 + 3 4 1 0.13875 337192.403591 + 3 11 1 0.10835 314666.608502 + 4 5 1 0.13855 337821.929317 + 4 12 1 0.10822 319008.360554 + 5 6 1 0.13887 331273.311606 + 5 13 1 0.10809 321490.674147 + 6 7 1 0.13846 341216.102144 + 6 14 1 0.10824 318419.296592 + 7 15 1 0.10840 313526.476102 + +[ pairs ] +; ai aj funct + 1 4 1 + 1 6 1 + 1 11 1 + 1 15 1 + 2 5 1 + 2 12 1 + 2 14 1 + 3 6 1 + 3 8 1 + 3 9 1 + 3 10 1 + 3 13 1 + 3 15 1 + 4 7 1 + 4 14 1 + 5 11 1 + 5 15 1 + 6 12 1 + 7 8 1 + 7 9 1 + 7 10 1 + 7 11 1 + 7 13 1 + 11 12 1 + 12 13 1 + 13 14 1 + 14 15 1 + +[ angles ] +; ai aj ak funct c0 c1 + 2 1 8 1 110.877225 398.888606 + 2 1 9 1 110.924177 464.234931 + 2 1 10 1 110.923871 455.961038 + 8 1 9 1 108.150852 268.641889 + 8 1 10 1 108.151332 259.364255 + 9 1 10 1 107.687196 252.485575 + 1 2 3 1 120.803169 813.448432 + 1 2 7 1 120.526912 816.123498 + 3 2 7 1 118.669919 952.859936 + 2 3 4 1 120.826982 951.796829 + 2 3 11 1 119.176197 276.263418 + 4 3 11 1 119.996822 278.720627 + 3 4 5 1 120.028453 941.700402 + 3 4 12 1 119.816899 283.496205 + 5 4 12 1 120.154647 280.172534 + 4 5 6 1 119.653428 899.969064 + 4 5 13 1 120.168887 277.479225 + 6 5 13 1 120.177685 277.795380 + 5 6 7 1 120.085545 909.015682 + 5 6 14 1 119.964894 279.784626 + 7 6 14 1 119.949560 279.856847 + 2 7 6 1 120.735673 899.225099 + 2 7 15 1 119.327315 281.963321 + 6 7 15 1 119.937012 282.577563 + +[ dihedrals ] +; ai aj ak al funct c0 c1 mult + 3 2 1 8 1 0.0093946 1.3662488 1 + 3 2 1 8 1-179.9939662 1.4196926 2 + 3 2 1 8 1 107.4853398 1.2225443 3 + 3 2 1 8 1 -0.1075640 0.9355252 4 + 7 2 1 8 1-179.9906049 1.3665864 1 + 7 2 1 8 1-179.9939636 1.4204789 2 + 7 2 1 8 1 107.8105571 1.2232305 3 + 7 2 1 8 1 -0.1069590 0.9244733 4 + 3 2 1 9 1 0.0093946 1.3662488 1 + 3 2 1 9 1-179.9939662 1.4196926 2 + 3 2 1 9 1 107.4853398 1.2225443 3 + 3 2 1 9 1 -0.1075640 0.9355252 4 + 7 2 1 9 1-179.9906049 1.3665864 1 + 7 2 1 9 1-179.9939636 1.4204789 2 + 7 2 1 9 1 107.8105571 1.2232305 3 + 7 2 1 9 1 -0.1069590 0.9244733 4 + 3 2 1 10 1 0.0093946 1.3662488 1 + 3 2 1 10 1-179.9939662 1.4196926 2 + 3 2 1 10 1 107.4853398 1.2225443 3 + 3 2 1 10 1 -0.1075640 0.9355252 4 + 7 2 1 10 1-179.9906049 1.3665864 1 + 7 2 1 10 1-179.9939636 1.4204789 2 + 7 2 1 10 1 107.8105571 1.2232305 3 + 7 2 1 10 1 -0.1069590 0.9244733 4 + 1 2 3 4 1 180.0000000 15.1670000 2 + 1 2 3 11 1 180.0000000 15.1670000 2 + 4 3 2 7 1 180.0000000 15.1670000 2 + 7 2 3 11 1 180.0000000 15.1670000 2 + 1 2 7 6 1 180.0000000 15.1670000 2 + 1 2 7 15 1 180.0000000 15.1670000 2 + 3 2 7 6 1 180.0000000 15.1670000 2 + 3 2 7 15 1 180.0000000 15.1670000 2 + 2 3 4 5 1 180.0000000 15.1670000 2 + 2 3 4 12 1 180.0000000 15.1670000 2 + 5 4 3 11 1 180.0000000 15.1670000 2 + 11 3 4 12 1 180.0000000 15.1670000 2 + 3 4 5 6 1 180.0000000 15.1670000 2 + 3 4 5 13 1 180.0000000 15.1670000 2 + 6 5 4 12 1 180.0000000 15.1670000 2 + 12 4 5 13 1 180.0000000 15.1670000 2 + 4 5 6 7 1 180.0000000 15.1670000 2 + 4 5 6 14 1 180.0000000 15.1670000 2 + 7 6 5 13 1 180.0000000 15.1670000 2 + 13 5 6 14 1 180.0000000 15.1670000 2 + 2 7 6 5 1 180.0000000 15.1670000 2 + 5 6 7 15 1 180.0000000 15.1670000 2 + 2 7 6 14 1 180.0000000 15.1670000 2 + 14 6 7 15 1 180.0000000 15.1670000 2 + 1 3 2 7 4 180.0000000 4.6024000 2 + 2 4 3 11 4 180.0000000 4.6024000 2 + 3 5 4 12 4 180.0000000 4.6024000 2 + 4 6 5 13 4 180.0000000 4.6024000 2 + 5 7 6 14 4 180.0000000 4.6024000 2 + 2 6 7 15 4 180.0000000 4.6024000 2 + +[ system ] +; Name +Toluene_maple + +[ molecules ] +; Compound #mols +MOL 1 + diff --git a/examples/parmfit/Toluene_work/Toluene_maple_tleap.in b/examples/parmfit/Toluene_work/Toluene_maple_tleap.in new file mode 100644 index 00000000..341e0634 --- /dev/null +++ b/examples/parmfit/Toluene_work/Toluene_maple_tleap.in @@ -0,0 +1,22 @@ +source leaprc.gaff2 +addAtomTypes { + { "Z0" "C" "sp3" } + { "Z1" "C" "sp2" } + { "Z2" "C" "sp2" } + { "Z3" "C" "sp2" } + { "Z4" "C" "sp2" } + { "Z5" "C" "sp2" } + { "Z6" "C" "sp2" } + { "Z7" "H" "sp3" } + { "Z8" "H" "sp3" } + { "Z9" "H" "sp3" } + { "ZA" "H" "sp3" } + { "ZB" "H" "sp3" } + { "ZC" "H" "sp3" } + { "ZD" "H" "sp3" } + { "ZE" "H" "sp3" } +} +loadamberparams Toluene_maple.frcmod +lig = loadmol2 Toluene_maple.mol2 +saveamberparm lig Toluene_maple_gas.prmtop Toluene_maple_gas.inpcrd +quit diff --git a/examples/parmfit/Toluene_work/Toluene_original.frcmod b/examples/parmfit/Toluene_work/Toluene_original.frcmod new file mode 100644 index 00000000..4fb11f3e --- /dev/null +++ b/examples/parmfit/Toluene_work/Toluene_original.frcmod @@ -0,0 +1,40 @@ +Remark line goes here +MASS +c3 12.010 0.878 +ca 12.010 0.360 +hc 1.008 0.135 +ha 1.008 0.135 + +BOND +c3-ca 243.91 1.515 +c3-hc 345.25 1.096 +ca-ca 354.25 1.399 +ca-ha 360.69 1.086 + +ANGLE +c3-ca-ca 60.740 120.830 +ca-c3-hc 43.610 110.630 +ca-ca-ca 63.670 120.020 +ca-ca-ha 44.900 119.880 +hc-c3-hc 35.800 107.730 + +DIHE +c3-ca-ca-ca 4 14.500 180.000 2.000 +c3-ca-ca-ha 4 14.500 180.000 2.000 +ca-ca-ca-ca 4 14.500 180.000 2.000 +ca-ca-ca-ha 4 14.500 180.000 2.000 +hc-c3-ca-ca 1 0.000 0.000 1.000 +ha-ca-ca-ha 4 14.500 180.000 2.000 + +IMPROPER +c3-ca-ca-ca 1.1 180.0 2.0 +ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0) + +NONBON + c3 1.9069 0.1078 + ca 1.8606 0.0988 + hc 1.4593 0.0208 + ha 1.4735 0.0161 + + + diff --git a/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2.out b/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2.out new file mode 100644 index 00000000..0c009126 --- /dev/null +++ b/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2.out @@ -0,0 +1,1965 @@ + +---------------------------------------------------------------------- + Scanning combination 1/37: [0.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5052 -0.0000 +1 C 0.0028 0.0031 -0.0001 +2 C 1.1966 -0.7067 0.0000 +3 C 1.1990 -2.0944 0.0000 +4 C 0.0007 -2.7897 -0.0000 +5 C -1.1992 -2.0907 0.0000 +6 C -1.1958 -0.7059 -0.0000 +7 H 1.0176 1.8945 0.0000 +8 H -0.5118 1.8940 0.8806 +9 H -0.5118 1.8941 -0.8806 +10 H 2.1343 -0.1636 0.0000 +11 H 2.1389 -2.6308 -0.0000 +12 H -0.0002 -3.8708 -0.0000 +13 H -2.1384 -2.6287 0.0000 +14 H -2.1341 -0.1627 0.0000 + + +Energy: -271.534766 Convergence criteria Is converged +Maximum Force: 0.001512 0.002850 Yes +RMS Force: 0.000517 0.001900 Yes +Maximum Displacement: 0.000363 0.003150 Yes +RMS Displacement: 0.000116 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 2/37: [10.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5053 -0.0000 +1 C 0.0028 0.0032 -0.0001 +2 C 1.1966 -0.7068 0.0000 +3 C 1.1991 -2.0945 0.0001 +4 C 0.0007 -2.7899 0.0000 +5 C -1.1992 -2.0909 0.0001 +6 C -1.1957 -0.7059 0.0000 +7 H 1.0022 1.8948 -0.1766 +8 H -0.3511 1.8945 0.9563 +9 H -0.6569 1.8941 -0.7781 +10 H 2.1344 -0.1637 -0.0001 +11 H 2.1390 -2.6309 -0.0000 +12 H -0.0002 -3.8711 -0.0000 +13 H -2.1385 -2.6287 0.0000 +14 H -2.1341 -0.1628 -0.0001 + + +Energy: -271.534764 Convergence criteria Is converged +Maximum Force: 0.001462 0.002850 Yes +RMS Force: 0.000516 0.001900 Yes +Maximum Displacement: 0.000303 0.003150 Yes +RMS Displacement: 0.000111 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 3/37: [20.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5056 -0.0000 +1 C 0.0028 0.0033 -0.0001 +2 C 1.1967 -0.7070 0.0000 +3 C 1.1992 -2.0944 0.0003 +4 C 0.0005 -2.7901 0.0000 +5 C -1.1990 -2.0912 0.0002 +6 C -1.1955 -0.7058 0.0001 +7 H 0.9564 1.8950 -0.3479 +8 H -0.1797 1.8950 1.0030 +9 H -0.7820 1.8940 -0.6520 +10 H 2.1346 -0.1638 -0.0002 +11 H 2.1390 -2.6310 -0.0001 +12 H -0.0002 -3.8714 -0.0001 +13 H -2.1386 -2.6287 -0.0000 +14 H -2.1341 -0.1628 -0.0002 + + +Energy: -271.534759 Convergence criteria Is converged +Maximum Force: 0.001541 0.002850 Yes +RMS Force: 0.000566 0.001900 Yes +Maximum Displacement: 0.000320 0.003150 Yes +RMS Displacement: 0.000133 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 4/37: [30.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5058 -0.0000 +1 C 0.0028 0.0034 -0.0001 +2 C 1.1969 -0.7072 0.0000 +3 C 1.1993 -2.0942 0.0004 +4 C 0.0002 -2.7903 0.0001 +5 C -1.1989 -2.0916 0.0004 +6 C -1.1952 -0.7056 0.0002 +7 H 0.8815 1.8953 -0.5087 +8 H -0.0026 1.8955 1.0192 +9 H -0.8832 1.8940 -0.5061 +10 H 2.1347 -0.1639 -0.0003 +11 H 2.1391 -2.6311 -0.0001 +12 H -0.0003 -3.8717 -0.0002 +13 H -2.1386 -2.6287 -0.0000 +14 H -2.1340 -0.1629 -0.0003 + + +Energy: -271.534754 Convergence criteria Is converged +Maximum Force: 0.001666 0.002850 Yes +RMS Force: 0.000627 0.001900 Yes +Maximum Displacement: 0.000413 0.003150 Yes +RMS Displacement: 0.000160 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 5/37: [40.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5059 -0.0000 +1 C 0.0028 0.0035 -0.0001 +2 C 1.1972 -0.7075 0.0000 +3 C 1.1994 -2.0939 0.0005 +4 C -0.0001 -2.7905 0.0002 +5 C -1.1987 -2.0921 0.0005 +6 C -1.1949 -0.7055 0.0003 +7 H 0.7799 1.8956 -0.6540 +8 H 0.1746 1.8959 1.0044 +9 H -0.9575 1.8940 -0.3448 +10 H 2.1349 -0.1640 -0.0004 +11 H 2.1391 -2.6312 -0.0001 +12 H -0.0003 -3.8719 -0.0002 +13 H -2.1387 -2.6287 -0.0001 +14 H -2.1339 -0.1630 -0.0004 + + +Energy: -271.534752 Convergence criteria Is converged +Maximum Force: 0.001794 0.002850 Yes +RMS Force: 0.000664 0.001900 Yes +Maximum Displacement: 0.000468 0.003150 Yes +RMS Displacement: 0.000176 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 6/37: [50.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5061 -0.0000 +1 C 0.0028 0.0035 -0.0001 +2 C 1.1976 -0.7077 0.0000 +3 C 1.1996 -2.0936 0.0006 +4 C -0.0004 -2.7906 0.0002 +5 C -1.1985 -2.0925 0.0006 +6 C -1.1945 -0.7053 0.0004 +7 H 0.6547 1.8958 -0.7796 +8 H 0.3467 1.8964 0.9588 +9 H -1.0026 1.8940 -0.1733 +10 H 2.1351 -0.1641 -0.0005 +11 H 2.1392 -2.6312 -0.0001 +12 H -0.0003 -3.8721 -0.0002 +13 H -2.1387 -2.6288 -0.0001 +14 H -2.1337 -0.1631 -0.0005 + + +Energy: -271.534751 Convergence criteria Is converged +Maximum Force: 0.001881 0.002850 Yes +RMS Force: 0.000665 0.001900 Yes +Maximum Displacement: 0.000438 0.003150 Yes +RMS Displacement: 0.000172 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 7/37: [60.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5063 -0.0000 +1 C 0.0028 0.0036 -0.0001 +2 C 1.1978 -0.7078 0.0000 +3 C 1.1997 -2.0935 0.0005 +4 C -0.0006 -2.7908 0.0002 +5 C -1.1984 -2.0928 0.0006 +6 C -1.1942 -0.7053 0.0003 +7 H 0.5095 1.8961 -0.8816 +8 H 0.5082 1.8967 0.8838 +9 H -1.0173 1.8940 0.0034 +10 H 2.1353 -0.1642 -0.0005 +11 H 2.1392 -2.6312 -0.0001 +12 H -0.0004 -3.8723 -0.0002 +13 H -2.1388 -2.6288 -0.0001 +14 H -2.1336 -0.1632 -0.0005 + + +Energy: -271.534750 Convergence criteria Is converged +Maximum Force: 0.001902 0.002850 Yes +RMS Force: 0.000648 0.001900 Yes +Maximum Displacement: 0.000419 0.003150 Yes +RMS Displacement: 0.000153 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 8/37: [70.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5064 -0.0000 +1 C 0.0028 0.0037 -0.0001 +2 C 1.1980 -0.7079 0.0000 +3 C 1.1997 -2.0935 0.0004 +4 C -0.0006 -2.7910 0.0003 +5 C -1.1983 -2.0930 0.0004 +6 C -1.1940 -0.7053 0.0003 +7 H 0.3488 1.8963 -0.9568 +8 H 0.6541 1.8970 0.7819 +9 H -1.0012 1.8941 0.1799 +10 H 2.1355 -0.1643 -0.0004 +11 H 2.1392 -2.6313 -0.0001 +12 H -0.0004 -3.8725 -0.0002 +13 H -2.1388 -2.6288 -0.0000 +14 H -2.1334 -0.1633 -0.0004 + + +Energy: -271.534749 Convergence criteria Is converged +Maximum Force: 0.001852 0.002850 Yes +RMS Force: 0.000636 0.001900 Yes +Maximum Displacement: 0.000412 0.003150 Yes +RMS Displacement: 0.000140 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 9/37: [80.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5066 -0.0000 +1 C 0.0028 0.0037 -0.0001 +2 C 1.1980 -0.7078 0.0000 +3 C 1.1997 -2.0937 0.0002 +4 C -0.0004 -2.7911 0.0002 +5 C -1.1983 -2.0929 0.0002 +6 C -1.1939 -0.7055 0.0002 +7 H 0.1774 1.8964 -1.0030 +8 H 0.7800 1.8973 0.6560 +9 H -0.9548 1.8943 0.3508 +10 H 2.1357 -0.1644 -0.0003 +11 H 2.1392 -2.6313 -0.0000 +12 H -0.0004 -3.8727 -0.0001 +13 H -2.1388 -2.6289 0.0000 +14 H -2.1332 -0.1634 -0.0002 + + +Energy: -271.534750 Convergence criteria Is converged +Maximum Force: 0.001957 0.002850 Yes +RMS Force: 0.000639 0.001900 Yes +Maximum Displacement: 0.000437 0.003150 Yes +RMS Displacement: 0.000145 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 10/37: [90.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5067 -0.0000 +1 C 0.0028 0.0038 -0.0001 +2 C 1.1979 -0.7076 0.0000 +3 C 1.1995 -2.0940 0.0000 +4 C -0.0001 -2.7913 0.0002 +5 C -1.1984 -2.0927 0.0001 +6 C -1.1939 -0.7058 0.0000 +7 H 0.0005 1.8966 -1.0187 +8 H 0.8820 1.8975 0.5103 +9 H -0.8796 1.8946 0.5110 +10 H 2.1359 -0.1645 -0.0001 +11 H 2.1392 -2.6313 -0.0000 +12 H -0.0004 -3.8729 -0.0001 +13 H -2.1389 -2.6289 0.0000 +14 H -2.1331 -0.1634 -0.0001 + + +Energy: -271.534756 Convergence criteria Is converged +Maximum Force: 0.001886 0.002850 Yes +RMS Force: 0.000637 0.001900 Yes +Maximum Displacement: 0.000420 0.003150 Yes +RMS Displacement: 0.000160 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 11/37: [100.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5069 -0.0000 +1 C 0.0028 0.0038 -0.0001 +2 C 1.1977 -0.7074 0.0000 +3 C 1.1994 -2.0944 -0.0001 +4 C 0.0002 -2.7914 0.0002 +5 C -1.1985 -2.0925 -0.0001 +6 C -1.1941 -0.7060 -0.0001 +7 H -0.1764 1.8967 -1.0034 +8 H 0.9571 1.8976 0.3491 +9 H -0.7778 1.8950 0.6559 +10 H 2.1360 -0.1646 -0.0000 +11 H 2.1393 -2.6314 0.0000 +12 H -0.0004 -3.8731 -0.0001 +13 H -2.1389 -2.6289 0.0001 +14 H -2.1330 -0.1635 0.0000 + + +Energy: -271.534764 Convergence criteria Is converged +Maximum Force: 0.001501 0.002850 Yes +RMS Force: 0.000617 0.001900 Yes +Maximum Displacement: 0.000398 0.003150 Yes +RMS Displacement: 0.000164 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 12/37: [110.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5070 -0.0000 +1 C 0.0028 0.0039 -0.0001 +2 C 1.1975 -0.7072 0.0000 +3 C 1.1993 -2.0948 -0.0002 +4 C 0.0006 -2.7915 0.0002 +5 C -1.1986 -2.0922 -0.0002 +6 C -1.1943 -0.7063 -0.0001 +7 H -0.3480 1.8967 -0.9575 +8 H 1.0030 1.8977 0.1775 +9 H -0.6525 1.8954 0.7810 +10 H 2.1360 -0.1648 0.0000 +11 H 2.1393 -2.6314 0.0000 +12 H -0.0004 -3.8732 -0.0000 +13 H -2.1389 -2.6289 0.0001 +14 H -2.1330 -0.1636 0.0001 + + +Energy: -271.534771 Convergence criteria Is converged +Maximum Force: 0.001642 0.002850 Yes +RMS Force: 0.000554 0.001900 Yes +Maximum Displacement: 0.000378 0.003150 Yes +RMS Displacement: 0.000151 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 13/37: [120.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5071 -0.0000 +1 C 0.0028 0.0039 -0.0001 +2 C 1.1973 -0.7071 0.0000 +3 C 1.1992 -2.0951 -0.0002 +4 C 0.0008 -2.7916 0.0001 +5 C -1.1986 -2.0921 -0.0001 +6 C -1.1945 -0.7065 -0.0001 +7 H -0.5089 1.8967 -0.8824 +8 H 1.0184 1.8978 0.0007 +9 H -0.5073 1.8959 0.8826 +10 H 2.1360 -0.1649 0.0000 +11 H 2.1393 -2.6315 0.0000 +12 H -0.0004 -3.8734 -0.0000 +13 H -2.1389 -2.6289 0.0001 +14 H -2.1330 -0.1636 0.0001 + + +Energy: -271.534775 Convergence criteria Is converged +Maximum Force: 0.001628 0.002850 Yes +RMS Force: 0.000480 0.001900 Yes +Maximum Displacement: 0.000365 0.003150 Yes +RMS Displacement: 0.000121 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 14/37: [130.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5072 -0.0000 +1 C 0.0028 0.0040 -0.0001 +2 C 1.1971 -0.7071 0.0000 +3 C 1.1992 -2.0952 -0.0000 +4 C 0.0008 -2.7918 0.0001 +5 C -1.1986 -2.0921 -0.0000 +6 C -1.1945 -0.7065 -0.0001 +7 H -0.6543 1.8967 -0.7804 +8 H 1.0029 1.8979 -0.1760 +9 H -0.3466 1.8964 0.9575 +10 H 2.1360 -0.1650 -0.0000 +11 H 2.1393 -2.6316 0.0000 +12 H -0.0004 -3.8735 -0.0000 +13 H -2.1389 -2.6288 0.0001 +14 H -2.1331 -0.1637 0.0000 + + +Energy: -271.534774 Convergence criteria Is converged +Maximum Force: 0.001374 0.002850 Yes +RMS Force: 0.000442 0.001900 Yes +Maximum Displacement: 0.000308 0.003150 Yes +RMS Displacement: 0.000099 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 15/37: [140.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5073 -0.0000 +1 C 0.0028 0.0040 -0.0001 +2 C 1.1971 -0.7073 0.0000 +3 C 1.1992 -2.0951 0.0001 +4 C 0.0007 -2.7919 0.0001 +5 C -1.1985 -2.0923 0.0001 +6 C -1.1945 -0.7065 0.0000 +7 H -0.7797 1.8966 -0.6547 +8 H 0.9571 1.8980 -0.3473 +9 H -0.1752 1.8969 1.0034 +10 H 2.1360 -0.1652 -0.0002 +11 H 2.1394 -2.6316 -0.0000 +12 H -0.0004 -3.8736 -0.0001 +13 H -2.1389 -2.6288 0.0000 +14 H -2.1331 -0.1638 -0.0001 + + +Energy: -271.534771 Convergence criteria Is converged +Maximum Force: 0.001330 0.002850 Yes +RMS Force: 0.000463 0.001900 Yes +Maximum Displacement: 0.000299 0.003150 Yes +RMS Displacement: 0.000111 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 16/37: [150.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5074 -0.0000 +1 C 0.0028 0.0040 -0.0001 +2 C 1.1973 -0.7075 0.0000 +3 C 1.1993 -2.0948 0.0003 +4 C 0.0004 -2.7920 0.0001 +5 C -1.1983 -2.0927 0.0003 +6 C -1.1943 -0.7063 0.0001 +7 H -0.8813 1.8965 -0.5091 +8 H 0.8823 1.8980 -0.5079 +9 H 0.0016 1.8974 1.0189 +10 H 2.1360 -0.1653 -0.0003 +11 H 2.1394 -2.6317 -0.0001 +12 H -0.0004 -3.8738 -0.0001 +13 H -2.1389 -2.6288 -0.0000 +14 H -2.1331 -0.1638 -0.0002 + + +Energy: -271.534769 Convergence criteria Is converged +Maximum Force: 0.001239 0.002850 Yes +RMS Force: 0.000512 0.001900 Yes +Maximum Displacement: 0.000344 0.003150 Yes +RMS Displacement: 0.000138 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 17/37: [160.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5075 -0.0000 +1 C 0.0028 0.0041 -0.0001 +2 C 1.1975 -0.7078 0.0000 +3 C 1.1995 -2.0945 0.0004 +4 C 0.0001 -2.7921 0.0002 +5 C -1.1982 -2.0931 0.0004 +6 C -1.1940 -0.7061 0.0002 +7 H -0.9561 1.8965 -0.3482 +8 H 0.7809 1.8981 -0.6532 +9 H 0.1786 1.8978 1.0034 +10 H 2.1361 -0.1654 -0.0004 +11 H 2.1394 -2.6317 -0.0001 +12 H -0.0004 -3.8739 -0.0002 +13 H -2.1389 -2.6288 -0.0000 +14 H -2.1330 -0.1639 -0.0004 + + +Energy: -271.534770 Convergence criteria Is converged +Maximum Force: 0.001130 0.002850 Yes +RMS Force: 0.000537 0.001900 Yes +Maximum Displacement: 0.000407 0.003150 Yes +RMS Displacement: 0.000153 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 18/37: [170.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5076 -0.0000 +1 C 0.0028 0.0041 -0.0001 +2 C 1.1978 -0.7080 0.0000 +3 C 1.1996 -2.0943 0.0005 +4 C -0.0002 -2.7922 0.0002 +5 C -1.1980 -2.0935 0.0005 +6 C -1.1937 -0.7060 0.0003 +7 H -1.0018 1.8965 -0.1767 +8 H 0.6559 1.8982 -0.7788 +9 H 0.3502 1.8983 0.9572 +10 H 2.1362 -0.1655 -0.0005 +11 H 2.1394 -2.6317 -0.0001 +12 H -0.0004 -3.8740 -0.0002 +13 H -2.1389 -2.6289 -0.0000 +14 H -2.1329 -0.1640 -0.0004 + + +Energy: -271.534771 Convergence criteria Is converged +Maximum Force: 0.001248 0.002850 Yes +RMS Force: 0.000518 0.001900 Yes +Maximum Displacement: 0.000381 0.003150 Yes +RMS Displacement: 0.000145 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 19/37: [180.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5076 -0.0000 +1 C 0.0028 0.0042 -0.0001 +2 C 1.1980 -0.7081 0.0000 +3 C 1.1997 -2.0941 0.0005 +4 C -0.0004 -2.7923 0.0003 +5 C -1.1979 -2.0937 0.0005 +6 C -1.1934 -0.7059 0.0003 +7 H -1.0170 1.8965 -0.0000 +8 H 0.5110 1.8983 -0.8809 +9 H 0.5112 1.8986 0.8818 +10 H 2.1364 -0.1656 -0.0005 +11 H 2.1394 -2.6317 -0.0001 +12 H -0.0004 -3.8741 -0.0002 +13 H -2.1389 -2.6289 -0.0000 +14 H -2.1328 -0.1641 -0.0004 + + +Energy: -271.534771 Convergence criteria Is converged +Maximum Force: 0.001222 0.002850 Yes +RMS Force: 0.000476 0.001900 Yes +Maximum Displacement: 0.000280 0.003150 Yes +RMS Displacement: 0.000120 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 20/37: [190.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5077 -0.0000 +1 C 0.0028 0.0042 -0.0001 +2 C 1.1981 -0.7082 0.0000 +3 C 1.1997 -2.0941 0.0003 +4 C -0.0004 -2.7923 0.0003 +5 C -1.1978 -2.0938 0.0004 +6 C -1.1932 -0.7059 0.0002 +7 H -1.0014 1.8966 0.1767 +8 H 0.3504 1.8984 -0.9564 +9 H 0.6566 1.8989 0.7795 +10 H 2.1365 -0.1657 -0.0004 +11 H 2.1394 -2.6317 -0.0001 +12 H -0.0004 -3.8742 -0.0002 +13 H -2.1389 -2.6289 -0.0000 +14 H -2.1326 -0.1642 -0.0003 + + +Energy: -271.534770 Convergence criteria Is converged +Maximum Force: 0.001222 0.002850 Yes +RMS Force: 0.000445 0.001900 Yes +Maximum Displacement: 0.000277 0.003150 Yes +RMS Displacement: 0.000101 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 21/37: [200.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5078 -0.0000 +1 C 0.0028 0.0042 -0.0001 +2 C 1.1981 -0.7081 0.0000 +3 C 1.1997 -2.0943 0.0002 +4 C -0.0002 -2.7924 0.0002 +5 C -1.1978 -2.0937 0.0002 +6 C -1.1932 -0.7061 0.0001 +7 H -0.9555 1.8967 0.3479 +8 H 0.1791 1.8984 -1.0028 +9 H 0.7820 1.8992 0.6534 +10 H 2.1367 -0.1658 -0.0003 +11 H 2.1394 -2.6317 -0.0000 +12 H -0.0004 -3.8743 -0.0001 +13 H -2.1389 -2.6290 0.0000 +14 H -2.1325 -0.1643 -0.0002 + + +Energy: -271.534770 Convergence criteria Is converged +Maximum Force: 0.001284 0.002850 Yes +RMS Force: 0.000450 0.001900 Yes +Maximum Displacement: 0.000293 0.003150 Yes +RMS Displacement: 0.000109 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 22/37: [210.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5079 -0.0000 +1 C 0.0028 0.0042 -0.0001 +2 C 1.1980 -0.7079 0.0000 +3 C 1.1995 -2.0946 -0.0000 +4 C 0.0001 -2.7925 0.0002 +5 C -1.1979 -2.0935 -0.0000 +6 C -1.1933 -0.7063 -0.0000 +7 H -0.8805 1.8970 0.5086 +8 H 0.0022 1.8985 -1.0188 +9 H 0.8834 1.8993 0.5075 +10 H 2.1368 -0.1659 -0.0001 +11 H 2.1394 -2.6317 0.0000 +12 H -0.0004 -3.8744 -0.0001 +13 H -2.1389 -2.6290 0.0001 +14 H -2.1325 -0.1643 -0.0000 + + +Energy: -271.534773 Convergence criteria Is converged +Maximum Force: 0.001186 0.002850 Yes +RMS Force: 0.000483 0.001900 Yes +Maximum Displacement: 0.000313 0.003150 Yes +RMS Displacement: 0.000131 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 23/37: [220.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5080 -0.0000 +1 C 0.0028 0.0043 -0.0001 +2 C 1.1978 -0.7077 0.0000 +3 C 1.1994 -2.0950 -0.0002 +4 C 0.0005 -2.7926 0.0002 +5 C -1.1980 -2.0932 -0.0001 +6 C -1.1934 -0.7066 -0.0001 +7 H -0.7789 1.8973 0.6539 +8 H -0.1749 1.8984 -1.0037 +9 H 0.9579 1.8994 0.3463 +10 H 2.1368 -0.1660 -0.0000 +11 H 2.1394 -2.6318 0.0000 +12 H -0.0004 -3.8745 -0.0000 +13 H -2.1389 -2.6290 0.0001 +14 H -2.1324 -0.1644 0.0001 + + +Energy: -271.534777 Convergence criteria Is converged +Maximum Force: 0.000975 0.002850 Yes +RMS Force: 0.000486 0.001900 Yes +Maximum Displacement: 0.000386 0.003150 Yes +RMS Displacement: 0.000146 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 24/37: [230.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5080 -0.0000 +1 C 0.0028 0.0043 -0.0001 +2 C 1.1975 -0.7075 0.0000 +3 C 1.1993 -2.0953 -0.0002 +4 C 0.0008 -2.7927 0.0001 +5 C -1.1981 -2.0929 -0.0002 +6 C -1.1937 -0.7068 -0.0002 +7 H -0.6536 1.8977 0.7794 +8 H -0.3468 1.8984 -0.9580 +9 H 1.0033 1.8995 0.1747 +10 H 2.1368 -0.1661 0.0001 +11 H 2.1394 -2.6318 0.0001 +12 H -0.0004 -3.8746 0.0000 +13 H -2.1388 -2.6290 0.0001 +14 H -2.1325 -0.1644 0.0001 + + +Energy: -271.534782 Convergence criteria Is converged +Maximum Force: 0.001124 0.002850 Yes +RMS Force: 0.000463 0.001900 Yes +Maximum Displacement: 0.000359 0.003150 Yes +RMS Displacement: 0.000136 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 25/37: [240.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5081 -0.0000 +1 C 0.0028 0.0043 -0.0001 +2 C 1.1973 -0.7074 0.0000 +3 C 1.1992 -2.0956 -0.0002 +4 C 0.0010 -2.7927 0.0001 +5 C -1.1982 -2.0928 -0.0002 +6 C -1.1939 -0.7070 -0.0002 +7 H -0.5084 1.8982 0.8814 +8 H -0.5081 1.8983 -0.8829 +9 H 1.0182 1.8995 -0.0020 +10 H 2.1368 -0.1662 0.0001 +11 H 2.1394 -2.6319 0.0001 +12 H -0.0004 -3.8747 0.0000 +13 H -2.1388 -2.6289 0.0001 +14 H -2.1325 -0.1645 0.0001 + + +Energy: -271.534782 Convergence criteria Is converged +Maximum Force: 0.001203 0.002850 Yes +RMS Force: 0.000434 0.001900 Yes +Maximum Displacement: 0.000272 0.003150 Yes +RMS Displacement: 0.000113 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 26/37: [250.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5082 -0.0000 +1 C 0.0028 0.0043 -0.0001 +2 C 1.1972 -0.7074 0.0000 +3 C 1.1992 -2.0956 -0.0001 +4 C 0.0010 -2.7928 0.0001 +5 C -1.1981 -2.0928 -0.0001 +6 C -1.1940 -0.7070 -0.0001 +7 H -0.3477 1.8986 0.9566 +8 H -0.6538 1.8982 -0.7809 +9 H 1.0023 1.8995 -0.1785 +10 H 2.1367 -0.1664 -0.0000 +11 H 2.1395 -2.6319 0.0000 +12 H -0.0004 -3.8748 -0.0000 +13 H -2.1388 -2.6289 0.0001 +14 H -2.1326 -0.1646 0.0001 + + +Energy: -271.534779 Convergence criteria Is converged +Maximum Force: 0.001464 0.002850 Yes +RMS Force: 0.000439 0.001900 Yes +Maximum Displacement: 0.000327 0.003150 Yes +RMS Displacement: 0.000099 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 27/37: [260.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5082 -0.0000 +1 C 0.0028 0.0044 -0.0001 +2 C 1.1971 -0.7076 0.0000 +3 C 1.1992 -2.0955 0.0001 +4 C 0.0009 -2.7929 0.0001 +5 C -1.1981 -2.0929 0.0001 +6 C -1.1939 -0.7069 0.0000 +7 H -0.1763 1.8991 1.0028 +8 H -0.7795 1.8980 -0.6550 +9 H 0.9560 1.8996 -0.3495 +10 H 2.1367 -0.1665 -0.0001 +11 H 2.1395 -2.6319 -0.0000 +12 H -0.0003 -3.8748 -0.0001 +13 H -2.1388 -2.6289 0.0001 +14 H -2.1326 -0.1646 -0.0001 + + +Energy: -271.534775 Convergence criteria Is converged +Maximum Force: 0.001706 0.002850 Yes +RMS Force: 0.000482 0.001900 Yes +Maximum Displacement: 0.000384 0.003150 Yes +RMS Displacement: 0.000115 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 28/37: [270.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5083 -0.0000 +1 C 0.0028 0.0044 -0.0001 +2 C 1.1973 -0.7078 0.0000 +3 C 1.1993 -2.0953 0.0003 +4 C 0.0006 -2.7929 0.0001 +5 C -1.1979 -2.0933 0.0003 +6 C -1.1938 -0.7067 0.0001 +7 H 0.0005 1.8996 1.0184 +8 H -0.8813 1.8979 -0.5093 +9 H 0.8810 1.8996 -0.5099 +10 H 2.1367 -0.1666 -0.0003 +11 H 2.1395 -2.6320 -0.0000 +12 H -0.0003 -3.8749 -0.0001 +13 H -2.1388 -2.6289 0.0000 +14 H -2.1326 -0.1647 -0.0002 + + +Energy: -271.534773 Convergence criteria Is converged +Maximum Force: 0.001623 0.002850 Yes +RMS Force: 0.000525 0.001900 Yes +Maximum Displacement: 0.000365 0.003150 Yes +RMS Displacement: 0.000140 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 29/37: [280.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5084 -0.0000 +1 C 0.0028 0.0044 -0.0001 +2 C 1.1975 -0.7080 0.0000 +3 C 1.1995 -2.0950 0.0004 +4 C 0.0003 -2.7930 0.0002 +5 C -1.1977 -2.0936 0.0004 +6 C -1.1935 -0.7066 0.0002 +7 H 0.1773 1.9000 1.0031 +8 H -0.9561 1.8978 -0.3481 +9 H 0.7793 1.8997 -0.6548 +10 H 2.1367 -0.1667 -0.0004 +11 H 2.1395 -2.6320 -0.0001 +12 H -0.0003 -3.8750 -0.0002 +13 H -2.1387 -2.6289 -0.0000 +14 H -2.1326 -0.1647 -0.0003 + + +Energy: -271.534773 Convergence criteria Is converged +Maximum Force: 0.001238 0.002850 Yes +RMS Force: 0.000531 0.001900 Yes +Maximum Displacement: 0.000383 0.003150 Yes +RMS Displacement: 0.000152 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 30/37: [290.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5084 -0.0000 +1 C 0.0028 0.0044 -0.0001 +2 C 1.1977 -0.7083 0.0000 +3 C 1.1996 -2.0947 0.0005 +4 C -0.0000 -2.7931 0.0002 +5 C -1.1976 -2.0940 0.0005 +6 C -1.1932 -0.7064 0.0003 +7 H 0.3488 1.9004 0.9572 +8 H -1.0018 1.8977 -0.1766 +9 H 0.6541 1.8997 -0.7801 +10 H 2.1368 -0.1667 -0.0004 +11 H 2.1395 -2.6320 -0.0001 +12 H -0.0003 -3.8750 -0.0002 +13 H -2.1387 -2.6290 -0.0000 +14 H -2.1325 -0.1648 -0.0004 + + +Energy: -271.534774 Convergence criteria Is converged +Maximum Force: 0.001406 0.002850 Yes +RMS Force: 0.000490 0.001900 Yes +Maximum Displacement: 0.000358 0.003150 Yes +RMS Displacement: 0.000140 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 31/37: [300.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5085 -0.0000 +1 C 0.0028 0.0045 -0.0001 +2 C 1.1980 -0.7084 0.0000 +3 C 1.1997 -2.0945 0.0004 +4 C -0.0002 -2.7931 0.0002 +5 C -1.1975 -2.0942 0.0004 +6 C -1.1930 -0.7063 0.0002 +7 H 0.5097 1.9007 0.8821 +8 H -1.0171 1.8976 0.0002 +9 H 0.5090 1.8998 -0.8818 +10 H 2.1369 -0.1668 -0.0004 +11 H 2.1395 -2.6320 -0.0001 +12 H -0.0003 -3.8751 -0.0002 +13 H -2.1387 -2.6290 -0.0000 +14 H -2.1324 -0.1649 -0.0004 + + +Energy: -271.534775 Convergence criteria Is converged +Maximum Force: 0.001396 0.002850 Yes +RMS Force: 0.000428 0.001900 Yes +Maximum Displacement: 0.000314 0.003150 Yes +RMS Displacement: 0.000112 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 32/37: [310.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5085 -0.0000 +1 C 0.0028 0.0045 -0.0001 +2 C 1.1981 -0.7084 0.0000 +3 C 1.1997 -2.0945 0.0003 +4 C -0.0002 -2.7932 0.0002 +5 C -1.1974 -2.0943 0.0003 +6 C -1.1928 -0.7063 0.0002 +7 H 0.6551 1.9010 0.7801 +8 H -1.0015 1.8976 0.1767 +9 H 0.3484 1.8998 -0.9569 +10 H 2.1371 -0.1669 -0.0004 +11 H 2.1395 -2.6320 -0.0000 +12 H -0.0003 -3.8752 -0.0001 +13 H -2.1387 -2.6290 0.0000 +14 H -2.1323 -0.1649 -0.0003 + + +Energy: -271.534773 Convergence criteria Is converged +Maximum Force: 0.001110 0.002850 Yes +RMS Force: 0.000392 0.001900 Yes +Maximum Displacement: 0.000250 0.003150 Yes +RMS Displacement: 0.000090 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 33/37: [320.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5086 -0.0000 +1 C 0.0028 0.0045 -0.0001 +2 C 1.1981 -0.7083 0.0000 +3 C 1.1996 -2.0947 0.0001 +4 C -0.0000 -2.7932 0.0002 +5 C -1.1975 -2.0942 0.0001 +6 C -1.1928 -0.7064 0.0001 +7 H 0.7804 1.9011 0.6545 +8 H -0.9556 1.8977 0.3479 +9 H 0.1771 1.8999 -1.0030 +10 H 2.1372 -0.1670 -0.0002 +11 H 2.1395 -2.6320 -0.0000 +12 H -0.0003 -3.8752 -0.0001 +13 H -2.1387 -2.6291 0.0001 +14 H -2.1322 -0.1650 -0.0002 + + +Energy: -271.534773 Convergence criteria Is converged +Maximum Force: 0.001040 0.002850 Yes +RMS Force: 0.000413 0.001900 Yes +Maximum Displacement: 0.000239 0.003150 Yes +RMS Displacement: 0.000101 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 34/37: [330.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5087 -0.0000 +1 C 0.0028 0.0045 -0.0001 +2 C 1.1980 -0.7081 0.0000 +3 C 1.1995 -2.0950 -0.0001 +4 C 0.0003 -2.7933 0.0002 +5 C -1.1975 -2.0940 -0.0000 +6 C -1.1929 -0.7067 -0.0001 +7 H 0.8820 1.9013 0.5090 +8 H -0.8808 1.8979 0.5084 +9 H 0.0003 1.8999 -1.0186 +10 H 2.1372 -0.1671 -0.0001 +11 H 2.1395 -2.6320 0.0000 +12 H -0.0003 -3.8753 -0.0000 +13 H -2.1387 -2.6291 0.0001 +14 H -2.1322 -0.1651 -0.0000 + + +Energy: -271.534776 Convergence criteria Is converged +Maximum Force: 0.000973 0.002850 Yes +RMS Force: 0.000454 0.001900 Yes +Maximum Displacement: 0.000320 0.003150 Yes +RMS Displacement: 0.000129 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 35/37: [340.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5087 -0.0000 +1 C 0.0028 0.0045 -0.0001 +2 C 1.1977 -0.7079 0.0000 +3 C 1.1994 -2.0953 -0.0002 +4 C 0.0006 -2.7933 0.0001 +5 C -1.1977 -2.0937 -0.0002 +6 C -1.1931 -0.7069 -0.0002 +7 H 0.9568 1.9013 0.3481 +8 H -0.7793 1.8982 0.6535 +9 H -0.1767 1.8998 -1.0032 +10 H 2.1373 -0.1671 0.0000 +11 H 2.1395 -2.6320 0.0001 +12 H -0.0003 -3.8754 0.0000 +13 H -2.1387 -2.6291 0.0001 +14 H -2.1322 -0.1651 0.0001 + + +Energy: -271.534782 Convergence criteria Is converged +Maximum Force: 0.001029 0.002850 Yes +RMS Force: 0.000476 0.001900 Yes +Maximum Displacement: 0.000368 0.003150 Yes +RMS Displacement: 0.000142 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 36/37: [350.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5087 -0.0000 +1 C 0.0028 0.0046 -0.0001 +2 C 1.1975 -0.7077 0.0000 +3 C 1.1992 -2.0957 -0.0003 +4 C 0.0009 -2.7934 0.0001 +5 C -1.1978 -2.0934 -0.0003 +6 C -1.1933 -0.7071 -0.0002 +7 H 1.0024 1.9014 0.1767 +8 H -0.6543 1.8985 0.7790 +9 H -0.3483 1.8997 -0.9572 +10 H 2.1372 -0.1672 0.0001 +11 H 2.1395 -2.6320 0.0001 +12 H -0.0003 -3.8754 0.0000 +13 H -2.1387 -2.6291 0.0001 +14 H -2.1322 -0.1652 0.0002 + + +Energy: -271.534787 Convergence criteria Is converged +Maximum Force: 0.001266 0.002850 Yes +RMS Force: 0.000450 0.001900 Yes +Maximum Displacement: 0.000346 0.003150 Yes +RMS Displacement: 0.000134 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +---------------------------------------------------------------------- + Scanning combination 37/37: [360.00] + +====================================================================== +CG-BS Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +write_traj: False +traj_every: 1 +verbose: 0 +alpha0: 0.2 +alpha_max: 0.8 +armijo_c1: 0.001 +beta_shrink: 0.5 +alpha_grow: 1.01 +beta_min: 0.02 +max_backtracks: 32 +bond_constraints: 0 +angle_constraints: 0 +torsion_constraints:1 +====================================================================== + + + Coordinates +---------------------------------------------------------------------- +0 C 0.0010 1.5088 -0.0000 +1 C 0.0028 0.0046 -0.0001 +2 C 1.1972 -0.7076 0.0000 +3 C 1.1991 -2.0959 -0.0002 +4 C 0.0011 -2.7934 0.0001 +5 C -1.1978 -2.0932 -0.0002 +6 C -1.1935 -0.7073 -0.0002 +7 H 1.0177 1.9014 0.0000 +8 H -0.5093 1.8989 0.8810 +9 H -0.5094 1.8996 -0.8819 +10 H 2.1372 -0.1673 0.0001 +11 H 2.1395 -2.6321 0.0001 +12 H -0.0003 -3.8755 0.0000 +13 H -2.1387 -2.6290 0.0001 +14 H -2.1323 -0.1652 0.0002 + + +Energy: -271.534789 Convergence criteria Is converged +Maximum Force: 0.001221 0.002850 Yes +RMS Force: 0.000403 0.001900 Yes +Maximum Displacement: 0.000281 0.003150 Yes +RMS Displacement: 0.000108 0.002100 Yes + +CG-BS converged at iteration 1. +Final frame written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_opt.xyz +Complete trajectory written to /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_traj.xyz + +====================================================================== +Scan completed! Total points: 37Results saved to: /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_scan_final.xyz +Energy range: -271.534789 to -271.534749 eV diff --git a/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_scan_final.xyz b/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_scan_final.xyz new file mode 100644 index 00000000..09dff806 --- /dev/null +++ b/examples/parmfit/Toluene_work/torsionfit/Toluene_torsionfit_1-2_scan_final.xyz @@ -0,0 +1,629 @@ +15 +Scanning combination 1/37: [0.0036] Energy = -271.5347657125 +C 0.0009677872 1.5051504461 -0.0000090497 +C 0.0028473325 0.0031222469 -0.0000513287 +C 1.1966443008 -0.7067467530 0.0000170209 +C 1.1990290353 -2.0944365339 0.0000227677 +C 0.0007286773 -2.7896763521 -0.0000079494 +C -1.1992194676 -2.0907364749 0.0000055349 +C -1.1957670937 -0.7058977832 -0.0000360828 +H 1.0176185306 1.8944764303 0.0000125806 +H -0.5117718140 1.8940214266 0.8805567266 +H -0.5117543003 1.8940639861 -0.8805526451 +H 2.1343345224 -0.1635865481 0.0000161693 +H 2.1389174528 -2.6308457719 -0.0000146983 +H -0.0001889697 -3.8708192525 -0.0000092776 +H -2.1384377616 -2.6286706925 0.0000374420 +H -2.1340623945 -0.1627183789 0.0000151312 +15 +Scanning combination 2/37: [10.0036] Energy = -271.5347640697 +C 0.0009675387 1.5053490248 -0.0000090441 +C 0.0028471914 0.0032349957 -0.0000513255 +C 1.1966411049 -0.7068190230 0.0000170187 +C 1.1990610267 -2.0944997884 0.0001158561 +C 0.0006870467 -2.7898835604 0.0000092717 +C -1.1991663160 -2.0909064399 0.0000958981 +C -1.1956613422 -0.7058911417 0.0000259707 +H 1.0022173937 1.8947650355 -0.1766203932 +H -0.3511443594 1.8944874295 0.9562834387 +H -0.6569284560 1.8940651331 -0.7781368887 +H 2.1344417530 -0.1636877454 -0.0000531792 +H 2.1389837635 -2.6309481150 -0.0000330584 +H -0.0002181401 -3.8711217792 -0.0000395602 +H -2.1385136516 -2.6286795055 0.0000187866 +H -2.1340865516 -0.1627642660 -0.0000559169 +15 +Scanning combination 3/37: [20.0036] Energy = -271.5347589879 +C 0.0009672776 1.5055577198 -0.0000090382 +C 0.0028470843 0.0033206384 -0.0000513231 +C 1.1967384141 -0.7069769630 0.0000170214 +C 1.1991513348 -2.0944119038 0.0002666580 +C 0.0005026917 -2.7900901080 0.0000466293 +C -1.1990483735 -2.0912007287 0.0002461438 +C -1.1954952487 -0.7058028536 0.0001288107 +H 0.9563903393 1.8950327502 -0.3479093828 +H -0.1797097822 1.8949736493 1.0030122957 +H -0.7820270761 1.8940390038 -0.6519969547 +H 2.1345555837 -0.1637897692 -0.0001736214 +H 2.1390412548 -2.6310377760 -0.0000633538 +H -0.0002460724 -3.8713986547 -0.0000921975 +H -2.1385791159 -2.6286901563 -0.0000124930 +H -2.1340678742 -0.1628235240 -0.0001766814 +15 +Scanning combination 4/37: [30.0036] Energy = -271.5347542347 +C 0.0009670242 1.5057601930 -0.0000090325 +C 0.0028469920 0.0033943488 -0.0000513211 +C 1.1969449426 -0.7072094389 0.0000170301 +C 1.1992894710 -2.0941911522 0.0004255166 +C 0.0002056203 -2.7902856661 0.0000982673 +C -1.1988778987 -2.0916136486 0.0004114984 +C -1.1952357301 -0.7056480860 0.0002390528 +H 0.8815428401 1.8952943184 -0.5086674418 +H -0.0026479843 1.8954584752 1.0192308410 +H -0.8832352353 1.8940022951 -0.5060557243 +H 2.1346951624 -0.1638904558 -0.0003128523 +H 2.1390893883 -2.6311110505 -0.0000955447 +H -0.0002757900 -3.8716560524 -0.0001509719 +H -2.1386360715 -2.6287070772 -0.0000462127 +H -2.1340021696 -0.1628936558 -0.0003118480 +15 +Scanning combination 5/37: [40.0036] Energy = -271.5347515536 +C 0.0009667901 1.5059472832 -0.0000090273 +C 0.0028468982 0.0034692929 -0.0000513189 +C 1.1972341277 -0.7074708435 0.0000170442 +C 1.1994490060 -2.0939042866 0.0005428341 +C -0.0001374007 -2.7904692276 0.0001566524 +C -1.1986833848 -2.0920821040 0.0005419771 +C -1.1948999552 -0.7054724560 0.0003251721 +H 0.7799460942 1.8955550946 -0.6540339276 +H 0.1746365953 1.8959227895 1.0043519349 +H -0.9575046341 1.8939736456 -0.3448277993 +H 2.1348693159 -0.1639912324 -0.0004325946 +H 2.1391275082 -2.6311662035 -0.0001193864 +H -0.0003060760 -3.8718961384 -0.0002012782 +H -2.1386873785 -2.6287335969 -0.0000716415 +H -2.1338875811 -0.1629758218 -0.0004228975 +15 +Scanning combination 6/37: [50.0036] Energy = -271.5347505022 +C 0.0009665744 1.5061196288 -0.0000090224 +C 0.0028468009 0.0035471002 -0.0000513168 +C 1.1975504991 -0.7077001071 0.0000170611 +C 1.1995921878 -2.0936398158 0.0005790062 +C -0.0004448432 -2.7906415822 0.0002129587 +C -1.1985036147 -2.0925200366 0.0005956684 +C -1.1945373077 -0.7053314147 0.0003629834 +H 0.6546666385 1.8958108495 -0.7796113403 +H 0.3466869589 1.8963505028 0.9587615509 +H -1.0026358485 1.8939728545 -0.1732641267 +H 2.1350754054 -0.1640936630 -0.0004993906 +H 2.1391562755 -2.6312058805 -0.0001260188 +H -0.0003252854 -3.8721203238 -0.0002295118 +H -2.1387347068 -2.6287691605 -0.0000794314 +H -2.1337316300 -0.1630694421 -0.0004787480 +15 +Scanning combination 7/37: [60.0036] Energy = -271.5347495077 +C 0.0009663690 1.5062838186 -0.0000090178 +C 0.0028467141 0.0036164869 -0.0000513148 +C 1.1978243572 -0.7078421814 0.0000170774 +C 1.1996848479 -2.0934883905 0.0005269554 +C -0.0006111961 -2.7908067113 0.0002466171 +C -1.1983733695 -2.0928377951 0.0005572066 +C -1.1942129538 -0.7052732535 0.0003448534 +H 0.5094771045 1.8960511156 -0.8815871468 +H 0.5081815966 1.8967287025 0.8838275175 +H -1.0173305281 1.8940191094 0.0034088315 +H 2.1352996493 -0.1641962289 -0.0004944507 +H 2.1391777888 -2.6312339992 -0.0001142711 +H -0.0003543569 -3.8723301004 -0.0002257667 +H -2.1387784960 -2.6288093885 -0.0000682506 +H -2.1335509862 -0.1631683899 -0.0004633855 +15 +Scanning combination 8/37: [70.0036] Energy = -271.5347487367 +C 0.0009661682 1.5064442837 -0.0000090133 +C 0.0028466456 0.0036712107 -0.0000513133 +C 1.1979965703 -0.7078654437 0.0000170895 +C 1.1997060998 -2.0935043164 0.0003918858 +C -0.0006080321 -2.7909632302 0.0002546029 +C -1.1983121999 -2.0929820109 0.0004309278 +C -1.1939867516 -0.7053285411 0.0002716942 +H 0.3487527820 1.8962639765 -0.9568420411 +H 0.6541252011 1.8970483518 0.7818626761 +H -1.0012140198 1.8941298888 0.1798501108 +H 2.1355204375 -0.1642992344 -0.0004185527 +H 2.1391952118 -2.6312592310 -0.0000846251 +H -0.0003759465 -3.8725273850 -0.0001894850 +H -2.1388171219 -2.6288479050 -0.0000385312 +H -2.1333688167 -0.1632648682 -0.0003790676 +15 +Scanning combination 9/37: [80.0036] Energy = -271.5347501342 +C 0.0009659756 1.5065982106 -0.0000090089 +C 0.0028465930 0.0037132115 -0.0000513121 +C 1.1980333565 -0.7077723551 0.0000170948 +C 1.1996507931 -2.0936977065 0.0002075144 +C -0.0004274369 -2.7911121891 0.0002386874 +C -1.1983262112 -2.0929405687 0.0002489814 +C -1.1938949062 -0.7054985063 0.0001591117 +H 0.1773537157 1.8964399085 -1.0030466816 +H 0.7800250095 1.8973055734 0.6560431305 +H -0.9548289245 1.8943192332 0.3507614586 +H 2.1357139686 -0.1644037097 -0.0002919222 +H 2.1392118976 -2.6312890329 -0.0000442240 +H -0.0003905939 -3.8727132489 -0.0001328784 +H -2.1388483161 -2.6288778785 0.0000024968 +H -2.1332093212 -0.1633535484 -0.0002458916 +15 +Scanning combination 10/37: [90.0036] Energy = -271.5347555402 +C 0.0009658002 1.5067383261 -0.0000090050 +C 0.0028465428 0.0037533762 -0.0000513109 +C 1.1979319454 -0.7075954797 0.0000170923 +C 1.1995387973 -2.0940320629 0.0000171196 +C -0.0001106762 -2.7912539430 0.0002155614 +C -1.1983990258 -2.0927491029 0.0000588358 +C -1.1939406688 -0.7057547906 0.0000330693 +H 0.0004887098 1.8965727887 -1.0187433833 +H 0.8820402675 1.8975023702 0.5102893295 +H -0.8796034964 1.8945946620 0.5110355370 +H 2.1358607638 -0.1645129375 -0.0001485569 +H 2.1392305468 -2.6313281601 -0.0000032016 +H -0.0004005916 -3.8728886793 -0.0000827794 +H -2.1388704630 -2.6288943753 0.0000446180 +H -2.1330919033 -0.1634337983 -0.0000973610 +15 +Scanning combination 11/37: [100.0036] Energy = -271.5347636404 +C 0.0009656475 1.5068603687 -0.0000090016 +C 0.0028464808 0.0038028859 -0.0000513096 +C 1.1977303803 -0.7073880711 0.0000170832 +C 1.1993973806 -2.0944297947 -0.0001321600 +C 0.0002469151 -2.7913877621 0.0002068919 +C -1.1984997696 -2.0924860502 -0.0000923231 +C -1.1940908270 -0.7060446953 -0.0000773786 +H -0.1764394824 1.8966597915 -1.0034072073 +H 0.9570992752 1.8976462395 0.3491216527 +H -0.7778005882 1.8949537651 0.6558905863 +H 2.1359518097 -0.1646311671 -0.0000265167 +H 2.1392530492 -2.6313794655 0.0000296208 +H -0.0003894704 -3.8730544942 -0.0000623410 +H -2.1388830073 -2.6288954046 0.0000791740 +H -2.1330260726 -0.1635080781 0.0000278001 +15 +Scanning combination 12/37: [110.0036] Energy = -271.5347712718 +C 0.0009655118 1.5069688021 -0.0000089985 +C 0.0028464074 0.0038615479 -0.0000513079 +C 1.1974887948 -0.7072117644 0.0000170703 +C 1.1992639331 -2.0948081951 -0.0001937148 +C 0.0005867858 -2.7915141437 0.0001530411 +C -1.1985892767 -2.0922362621 -0.0001628611 +C -1.1942853247 -0.7063024049 -0.0001392752 +H -0.3480055827 1.8967016312 -0.9574789198 +H 1.0029829626 1.8977489300 0.1775018204 +H -0.6524518156 1.8953835121 0.7809916814 +H 2.1359922861 -0.1647603835 0.0000424484 +H 2.1392785314 -2.6314413140 0.0000439946 +H -0.0003927196 -3.8732109229 -0.0000228232 +H -2.1388868558 -2.6288835240 0.0000957384 +H -2.1330090184 -0.1635781456 0.0000965775 +15 +Scanning combination 13/37: [120.0036] Energy = -271.5347749561 +C 0.0009653812 1.5070731948 -0.0000089956 +C 0.0028463383 0.0039167655 -0.0000513063 +C 1.1972709604 -0.7071169547 0.0000170569 +C 1.1991816847 -2.0950725349 -0.0001599450 +C 0.0007960447 -2.7916357710 0.0001185039 +C -1.1986298487 -2.0920961421 -0.0001403282 +C -1.1944515274 -0.7064724154 -0.0001369680 +H -0.5089426408 1.8967021057 -0.8823608977 +H 1.0183781042 1.8978246663 0.0006694784 +H -0.5072800401 1.8958634346 0.8825633472 +H 2.1359983276 -0.1648949825 0.0000413111 +H 2.1393060245 -2.6315080786 0.0000381438 +H -0.0003928562 -3.8733587834 -0.0000170675 +H -2.1388835398 -2.6288634042 0.0000919883 +H -2.1330266131 -0.1636445451 0.0000918780 +15 +Scanning combination 14/37: [130.0036] Energy = -271.5347739223 +C 0.0009652472 1.5071802848 -0.0000089926 +C 0.0028462843 0.0039599604 -0.0000513051 +C 1.1971417015 -0.7071358279 0.0000170468 +C 1.1991688988 -2.0951682509 -0.0000400396 +C 0.0008298960 -2.7917520999 0.0001077628 +C -1.1986006156 -2.0921208688 -0.0000321355 +C -1.1945266592 -0.7065229982 -0.0000730240 +H -0.6543204314 1.8966681159 -0.7803723024 +H 1.0028990593 1.8978884381 -0.1760208806 +H -0.3466076561 1.8963704368 0.9574962710 +H 2.1359923081 -0.1650283125 -0.0000292234 +H 2.1393337807 -2.6315731746 0.0000141824 +H -0.0003914338 -3.8734991345 -0.0000430506 +H -2.1388759609 -2.6288426818 0.0000695489 +H -2.1330560693 -0.1637077624 0.0000165113 +15 +Scanning combination 15/37: [140.0036] Energy = -271.5347708995 +C 0.0009651118 1.5072885156 -0.0000089895 +C 0.0028462451 0.0039912790 -0.0000513043 +C 1.1971371446 -0.7072710728 0.0000170426 +C 1.1992307833 -2.0950814539 0.0001357133 +C 0.0006869658 -2.7918639385 0.0001213522 +C -1.1984986114 -2.0923229430 0.0001318161 +C -1.1944749115 -0.7064560446 0.0000311341 +H -0.7797081944 1.8966104342 -0.6546653831 +H 0.9570804719 1.8979542750 -0.3472581865 +H -0.1752495613 1.8968825788 1.0034473449 +H 2.1359983527 -0.1651544538 -0.0001506492 +H 2.1393591008 -2.6316288522 -0.0000208742 +H -0.0003923719 -3.8736327105 -0.0000910830 +H -2.1388675127 -2.6288287924 0.0000351692 +H -2.1330721438 -0.1637704075 -0.0001075159 +15 +Scanning combination 16/37: [150.0036] Energy = -271.5347690595 +C 0.0009649840 1.5073906170 -0.0000089866 +C 0.0028462051 0.0040232031 -0.0000513034 +C 1.1972667944 -0.7074950897 0.0000170459 +C 1.1993460758 -2.0948477756 0.0003117747 +C 0.0004154500 -2.7919690057 0.0001498451 +C -1.1983392434 -2.0926666126 0.0003074791 +C -1.1942960381 -0.7063043536 0.0001428797 +H -0.8813105141 1.8965439171 -0.5091108286 +H 0.8823444150 1.8980319875 -0.5079232528 +H 0.0016135646 1.8973801752 1.0189282397 +H 2.1360363712 -0.1652742501 -0.0002907292 +H 2.1393791362 -2.6316713408 -0.0000570050 +H -0.0004009592 -3.8737599939 -0.0001425234 +H -2.1388612202 -2.6288269696 -0.0000011789 +H -2.1330542349 -0.1638369694 -0.0002451561 +15 +Scanning combination 17/37: [160.0036] Energy = -271.5347695020 +C 0.0009648699 1.5074817727 -0.0000089841 +C 0.0028461540 0.0040640767 -0.0000513022 +C 1.1974935254 -0.7077540790 0.0000170554 +C 1.1994906713 -2.0945449915 0.0004436460 +C 0.0000759379 -2.7920689745 0.0001939937 +C -1.1981522249 -2.0930740022 0.0004454130 +C -1.1940226802 -0.7061213801 0.0002322218 +H -0.9560730165 1.8964864101 -0.3481652635 +H 0.7809481197 1.8981236490 -0.6532229624 +H 0.1785848577 1.8978460028 1.0033767727 +H 2.1361168762 -0.1653887386 -0.0004112633 +H 2.1393920267 -2.6316971120 -0.0000844060 +H -0.0004024681 -3.8738808204 -0.0001915894 +H -2.1388584334 -2.6288402320 -0.0000291008 +H -2.1329926621 -0.1639122188 -0.0003582693 +15 +Scanning combination 18/37: [170.0036] Energy = -271.5347709915 +C 0.0009647667 1.5075642409 -0.0000089817 +C 0.0028460948 0.0041113639 -0.0000513009 +C 1.1977583002 -0.7079847700 0.0000170685 +C 1.1996213150 -2.0942643069 0.0004987785 +C -0.0002245025 -2.7921659990 0.0002307190 +C -1.1979804065 -2.0934551623 0.0005080289 +C -1.1937116316 -0.7059649665 0.0002754966 +H -1.0017623273 1.8964574104 -0.1767307740 +H 0.6559181171 1.8982228563 -0.7788108574 +H 0.3502229027 1.8982655440 0.9572009184 +H 2.1362373022 -0.1654986836 -0.0004789138 +H 2.1393990097 -2.6317080983 -0.0000953694 +H -0.0004010224 -3.8739957003 -0.0002151500 +H -2.1388589890 -2.6288655897 -0.0000405766 +H -2.1328908540 -0.1639966079 -0.0004160863 +15 +Scanning combination 19/37: [180.0036] Energy = -271.5347713857 +C 0.0009646649 1.5076455853 -0.0000089795 +C 0.0028460380 0.0041567304 -0.0000512996 +C 1.1979909086 -0.7081297563 0.0000170816 +C 1.1997018366 -2.0940920941 0.0004567329 +C -0.0003914960 -2.7922581650 0.0002530657 +C -1.1978587403 -2.0937259356 0.0004753830 +C -1.1934312600 -0.7058878844 0.0002625891 +H -1.0170252436 1.8964761699 -0.0000087101 +H 0.5109722783 1.8983177066 -0.8808985564 +H 0.5112279315 1.8986273647 0.8817849679 +H 2.1363841116 -0.1656051557 -0.0004746439 +H 2.1394011478 -2.6317107301 -0.0000861840 +H -0.0004072406 -3.8741053755 -0.0002080795 +H -2.1388620480 -2.6288985985 -0.0000316858 +H -2.1327639411 -0.1640862918 -0.0004027939 +15 +Scanning combination 20/37: [190.0036] Energy = -271.5347703869 +C 0.0009645577 1.5077312458 -0.0000089770 +C 0.0028459976 0.0041890556 -0.0000512987 +C 1.1981292526 -0.7081553905 0.0000170911 +C 1.1997128243 -2.0940867822 0.0003310088 +C -0.0003879230 -2.7923475150 0.0002564502 +C -1.1978063122 -2.0938270499 0.0003556087 +C -1.1932438172 -0.7059224946 0.0001961016 +H -1.0014259202 1.8965600235 0.1766536833 +H 0.3504295070 1.8983954024 -0.9563618204 +H 0.6566295367 1.8989235396 0.7794508569 +H 2.1365352953 -0.1657075290 -0.0003991155 +H 2.1394007541 -2.6317116473 -0.0000590876 +H -0.0004115318 -3.8742101394 -0.0001745358 +H -2.1388656547 -2.6289322880 -0.0000045595 +H -2.1326337220 -0.1641734213 -0.0003208434 +15 +Scanning combination 21/37: [200.0036] Energy = -271.5347703300 +C 0.0009644482 1.5078187846 -0.0000089746 +C 0.0028459742 0.0042077500 -0.0000512982 +C 1.1981324548 -0.7080632676 0.0000170940 +C 1.1996550472 -2.0942595573 0.0001519374 +C -0.0002080639 -2.7924350815 0.0002404731 +C -1.1978283070 -2.0937457416 0.0001798781 +C -1.1931871420 -0.7060712768 0.0000916073 +H -0.9554556132 1.8967227148 0.3479216451 +H 0.1791039106 1.8984458321 -1.0028405817 +H 0.7819602663 1.8991512207 0.6533766263 +H 2.1366659832 -0.1658062160 -0.0002724671 +H 2.1394015189 -2.6317172623 -0.0000208448 +H -0.0004124512 -3.8743106437 -0.0001239397 +H -2.1388666900 -2.6289591299 0.0000338889 +H -2.1325236460 -0.1642526077 -0.0001902970 +15 +Scanning combination 22/37: [210.0036] Energy = -271.5347726036 +C 0.0009643459 1.5079005516 -0.0000089723 +C 0.0028459502 0.0042269450 -0.0000512976 +C 1.1980111949 -0.7078864998 0.0000170900 +C 1.1995326511 -2.0945721956 -0.0000323712 +C 0.0000899947 -2.7925167210 0.0002298259 +C -1.1979097614 -2.0935202751 -0.0000062557 +C -1.1932654640 -0.7063071088 -0.0000284915 +H -0.8805147088 1.8969716106 0.5086303278 +H 0.0021793262 1.8984623313 -1.0188285449 +H 0.8834026170 1.8993134244 0.5074783926 +H 2.1367555527 -0.1659071651 -0.0001284278 +H 2.1394064871 -2.6317352181 0.0000198308 +H -0.0003923203 -3.8744072814 -0.0000862751 +H -2.1388626673 -2.6289737992 0.0000752373 +H -2.1324528299 -0.1643236171 -0.0000445405 +15 +Scanning combination 23/37: [220.0036] Energy = -271.5347773350 +C 0.0009642561 1.5079723373 -0.0000089703 +C 0.0028459161 0.0042541705 -0.0000512969 +C 1.1977901318 -0.7076796042 0.0000170794 +C 1.1993847412 -2.0949583742 -0.0001716837 +C 0.0004725485 -2.7925950002 0.0001655016 +C -1.1980199943 -2.0932163968 -0.0001493826 +C -1.1934467305 -0.7065757384 -0.0001290726 +H -0.7788672635 1.8973037894 0.6539350673 +H -0.1749395087 1.8984417653 -1.0037461899 +H 0.9579040407 1.8994187329 0.3462676011 +H 2.1367957420 -0.1660137265 -0.0000052312 +H 2.1394157421 -2.6317659478 0.0000499065 +H -0.0003949997 -3.8744994854 -0.0000194205 +H -2.1388524844 -2.6289747237 0.0001064014 +H -2.1324307304 -0.1643882542 0.0000778309 +15 +Scanning combination 24/37: [230.0036] Energy = -271.5347816019 +C 0.0009641755 1.5080367004 -0.0000089684 +C 0.0028458728 0.0042888048 -0.0000512959 +C 1.1975262759 -0.7075004413 0.0000170650 +C 1.1992550986 -2.0953170953 -0.0002355603 +C 0.0007965238 -2.7926706994 0.0001137074 +C -1.1981160728 -2.0929370542 -0.0002170414 +C -1.1936707920 -0.7068151838 -0.0001835280 +H -0.6535721901 1.8977058055 0.7794497061 +H -0.3467988962 1.8983840959 -0.9579866640 +H 1.0032605462 1.8994801605 0.1746945521 +H 2.1367894636 -0.1661265666 0.0000655777 +H 2.1394303954 -2.6318077090 0.0000633691 +H -0.0003833215 -3.8745876010 0.0000176631 +H -2.1388359593 -2.6289631096 0.0001213113 +H -2.1324548668 -0.1644485370 0.0001443792 +15 +Scanning combination 25/37: [240.0036] Energy = -271.5347823948 +C 0.0009640944 1.5081015585 -0.0000089666 +C 0.0028458302 0.0043228456 -0.0000512949 +C 1.1972962044 -0.7074035816 0.0000170507 +C 1.1991671261 -2.0955659499 -0.0002011353 +C 0.0009987712 -2.7927426603 0.0000786792 +C -1.1981666825 -2.0927668188 -0.0001920908 +C -1.1938652110 -0.7069672810 -0.0001747920 +H -0.5083942766 1.8981566966 0.8813690933 +H -0.5080835825 1.8982923966 -0.8829235208 +H 1.0181694645 1.8995133578 -0.0020132652 +H 2.1367520326 -0.1662435570 0.0000663507 +H 2.1394493037 -2.6318570936 0.0000566251 +H -0.0003697536 -3.8746720839 0.0000228081 +H -2.1388148543 -2.6289437207 0.0001160254 +H -2.1325109932 -0.1645045473 0.0001377658 +15 +Scanning combination 26/37: [250.0036] Energy = -271.5347794728 +C 0.0009640058 1.5081723159 -0.0000089646 +C 0.0028458016 0.0043456723 -0.0000512943 +C 1.1971526596 -0.7074198423 0.0000170396 +C 1.1991525053 -2.0956457518 -0.0000803016 +C 0.0010282449 -2.7928135817 0.0000673180 +C -1.1981495787 -2.0927642541 -0.0000818183 +C -1.1939669020 -0.7070009040 -0.0001062113 +H -0.3477016880 1.8986328893 0.9565786658 +H -0.6538063586 1.8981726906 -0.7808728205 +H 1.0022524255 1.8995348258 -0.1785130021 +H 2.1367064736 -0.1663565017 -0.0000023275 +H 2.1394689634 -2.6319052436 0.0000318792 +H -0.0003585472 -3.8747530536 -0.0000029256 +H -2.1387919972 -2.6289242688 0.0000922769 +H -2.1325766794 -0.1645569793 0.0000608356 +15 +Scanning combination 27/37: [260.0036] Energy = -271.5347751971 +C 0.0009639134 1.5082461547 -0.0000089626 +C 0.0028457821 0.0043612234 -0.0000512938 +C 1.1971409945 -0.7075525338 0.0000170350 +C 1.1992080802 -2.0955469328 0.0000906231 +C 0.0008794472 -2.7928806186 0.0000830280 +C -1.1980587365 -2.0929382079 0.0000836451 +C -1.1939414916 -0.7069177791 0.0000013248 +H -0.1763480490 1.8991120324 1.0027517880 +H -0.7794834909 1.8980348739 -0.6550111923 +H 0.9560492717 1.8995599048 -0.3495040868 +H 2.1366762520 -0.1664626750 -0.0001221417 +H 2.1394868407 -2.6319462988 -0.0000038393 +H -0.0003477294 -3.8748310459 -0.0000534235 +H -2.1387706515 -2.6289124819 0.0000567339 +H -2.1326268678 -0.1646083174 -0.0000644321 +15 +Scanning combination 28/37: [270.0036] Energy = -271.5347727964 +C 0.0009638267 1.5083154369 -0.0000089606 +C 0.0028457616 0.0043776190 -0.0000512934 +C 1.1972582196 -0.7077736468 0.0000170374 +C 1.1993236260 -2.0953018337 0.0002691225 +C 0.0005983072 -2.7929459335 0.0001161971 +C -1.1979114675 -2.0932541662 0.0002604282 +C -1.1937874276 -0.7067499941 0.0001156373 +H 0.0004635086 1.8995742785 1.0184321585 +H -0.8812830642 1.8978927954 -0.5092569607 +H 0.8809861865 1.8995993069 -0.5098765971 +H 2.1366813631 -0.1665602804 -0.0002608274 +H 2.1394999534 -2.6319737546 -0.0000408334 +H -0.0003413532 -3.8749059805 -0.0001102056 +H -2.1387532398 -2.6289131833 0.0000193088 +H -2.1326412910 -0.1646631112 -0.0002030566 +15 +Scanning combination 29/37: [280.0036] Energy = -271.5347731249 +C 0.0009637524 1.5083748508 -0.0000089589 +C 0.0028457265 0.0044056941 -0.0000512926 +C 1.1974761082 -0.7080301110 0.0000170463 +C 1.1994645397 -2.0949863455 0.0004029463 +C 0.0002617719 -2.7930077175 0.0001589440 +C -1.1977380811 -2.0936372812 0.0003997605 +C -1.1935378370 -0.7065507164 0.0002062633 +H 0.1773353109 1.9000024192 1.0030950949 +H -0.9561409909 1.8977635162 -0.3481261872 +H 0.7793245658 1.8996555960 -0.6548460860 +H 2.1367309869 -0.1666524010 -0.0003802847 +H 2.1395072537 -2.6319861981 -0.0000689560 +H -0.0003368999 -3.8749779771 -0.0001591605 +H -2.1387410623 -2.6289286252 -0.0000095629 +H -2.1326103014 -0.1647260472 -0.0003169571 +15 +Scanning combination 30/37: [290.0036] Energy = -271.5347743297 +C 0.0009636869 1.5084271712 -0.0000089575 +C 0.0028456791 0.0044435935 -0.0000512915 +C 1.1977339307 -0.7082573775 0.0000170590 +C 1.1995927561 -2.0946939815 0.0004546483 +C -0.0000390883 -2.7930665481 0.0001980134 +C -1.1975775528 -2.0939952646 0.0004629164 +C -1.1932498632 -0.7063791873 0.0002509130 +H 0.3488465200 1.9003823271 0.9571804451 +H -1.0018443813 1.8976657830 -0.1765748727 +H 0.6540953225 1.8997225322 -0.7800750641 +H 2.1368231453 -0.1667409366 -0.0004471805 +H 2.1395085548 -2.6319857259 -0.0000805843 +H -0.0003314869 -3.8750468902 -0.0001854706 +H -2.1387338268 -2.6289569880 -0.0000218319 +H -2.1325376588 -0.1647982482 -0.0003754576 +15 +Scanning combination 31/37: [300.0036] Energy = -271.5347745312 +C 0.0009636206 1.5084801287 -0.0000089560 +C 0.0028456370 0.0044771988 -0.0000512906 +C 1.1979581043 -0.7083979658 0.0000170716 +C 1.1996742707 -2.0945106221 0.0004155436 +C -0.0002114309 -2.7931257050 0.0002198804 +C -1.1974661575 -2.0942428339 0.0004317126 +C -1.1929911658 -0.7062867904 0.0002389490 +H 0.5097338995 1.9007031588 0.8820888896 +H -1.0170842186 1.8976181134 0.0001636679 +H 0.5090205570 1.8997880241 -0.8817854371 +H 2.1369436865 -0.1668242749 -0.0004427493 +H 2.1395057290 -2.6319763181 -0.0000722883 +H -0.0003299579 -3.8751131170 -0.0001793858 +H -2.1387303294 -2.6289923146 -0.0000138799 +H -2.1324382853 -0.1648747958 -0.0003628233 +15 +Scanning combination 32/37: [310.0036] Energy = -271.5347733966 +C 0.0009635474 1.5085386876 -0.0000089543 +C 0.0028456090 0.0044996174 -0.0000512899 +C 1.1980904263 -0.7084196880 0.0000170808 +C 1.1996846174 -2.0944940949 0.0002932144 +C -0.0002093032 -2.7931822178 0.0002233554 +C -1.1974241513 -2.0943228387 0.0003140688 +C -1.1928237409 -0.7063059938 0.0001731938 +H 0.6550700210 1.9009577769 0.7801370854 +H -1.0014775334 1.8976374223 0.1767412749 +H 0.3484221938 1.8998388567 -0.9568652926 +H 2.1370702630 -0.1669031210 -0.0003676612 +H 2.1395014144 -2.6319662008 -0.0000462077 +H -0.0003310339 -3.8751772676 -0.0001475816 +H -2.1387280319 -2.6290285815 0.0000121347 +H -2.1323342994 -0.1649492973 -0.0002815449 +15 +Scanning combination 33/37: [320.0036] Energy = -271.5347731863 +C 0.0009634703 1.5086002414 -0.0000089526 +C 0.0028455975 0.0045087862 -0.0000512897 +C 1.1980889085 -0.7083232978 0.0000170834 +C 1.1996265890 -2.0946527716 0.0001164695 +C -0.0000453102 -2.7932388433 0.0002261260 +C -1.1974562443 -2.0942241501 0.0001384467 +C -1.1927850366 -0.7064398002 0.0000671091 +H 0.7804260031 1.9011441388 0.6544744426 +H -0.9555601040 1.8977371440 0.3478528421 +H 0.1771147594 1.8998642321 -1.0029685901 +H 2.1371783182 -0.1669776441 -0.0002419369 +H 2.1394985528 -2.6319615598 -0.0000075516 +H -0.0003162136 -3.8752393413 -0.0001122698 +H -2.1387240412 -2.6290576754 0.0000509579 +H -2.1322489898 -0.1650160204 -0.0001517087 +15 +Scanning combination 34/37: [330.0036] Energy = -271.5347761390 +C 0.0009633994 1.5086569306 -0.0000089510 +C 0.0028455848 0.0045189103 -0.0000512894 +C 1.1979643916 -0.7081430837 0.0000170793 +C 1.1995032930 -2.0949565548 -0.0000603209 +C 0.0002747897 -2.7932912075 0.0001811033 +C -1.1975473710 -2.0939768782 -0.0000432258 +C -1.1928800635 -0.7066597841 -0.0000506809 +H 0.8820072441 1.9012659746 0.5089685895 +H -0.8807537640 1.8979244111 0.5083845616 +H 0.0002789254 1.8998568318 -1.0186040040 +H 2.1372470676 -0.1670541685 -0.0000992641 +H 2.1395000379 -2.6319694432 0.0000309103 +H -0.0003170911 -3.8752996695 -0.0000471583 +H -2.1387159222 -2.6290747819 0.0000899622 +H -2.1322013983 -0.1650745759 -0.0000067868 +15 +Scanning combination 35/37: [340.0036] Energy = -271.5347817202 +C 0.0009633409 1.5087037081 -0.0000089497 +C 0.0028455608 0.0045381170 -0.0000512889 +C 1.1977406642 -0.7079303086 0.0000170687 +C 1.1993584843 -2.0953250521 -0.0001962173 +C 0.0006261155 -2.7933417475 0.0001334928 +C -1.1976635013 -2.0936608495 -0.0001864628 +C -1.1930766464 -0.7069151669 -0.0001516956 +H 0.9567592796 1.9013324957 0.3480732909 +H -0.7793149076 1.8981964786 0.6535481285 +H -0.1766882062 1.8998126040 -1.0032060539 +H 2.1372680948 -0.1671356587 0.0000226096 +H 2.1395061875 -2.6319908637 0.0000608496 +H -0.0002980683 -3.8753575093 0.0000046797 +H -2.1387019136 -2.6290774803 0.0001207869 +H -2.1322012092 -0.1651271528 0.0001150140 +15 +Scanning combination 36/37: [350.0036] Energy = -271.5347871875 +C 0.0009632915 1.5087431557 -0.0000089486 +C 0.0028455261 0.0045658001 -0.0000512881 +C 1.1974753268 -0.7077464484 0.0000170542 +C 1.1992265208 -2.0956712026 -0.0002560966 +C 0.0009476349 -2.7933909517 0.0000843059 +C -1.1977707012 -2.0933652679 -0.0002531644 +C -1.1933139780 -0.7071403238 -0.0002063969 +H 1.0024476468 1.9013570804 0.1766881457 +H -0.6542684414 1.8985401728 0.7790011947 +H -0.3483444995 1.8997308063 -0.9571795356 +H 2.1372443395 -0.1672232064 0.0000921167 +H 2.1395177833 -2.6320236075 0.0000738998 +H -0.0002827902 -3.8754130889 0.0000390688 +H -2.1386823304 -2.6290674493 0.0001349872 +H -2.1322458637 -0.1651755625 0.0001809362 +15 +Scanning combination 37/37: [360.0036] Energy = -271.5347890406 +C 0.0009632412 1.5087833605 -0.0000089474 +C 0.0028454905 0.0045942624 -0.0000512873 +C 1.1972438827 -0.7076437412 0.0000170400 +C 1.1991374359 -2.0959081274 -0.0002192836 +C 0.0011462431 -2.7934374204 0.0000502704 +C -1.1978308100 -2.0931790112 -0.0002269827 +C -1.1935216962 -0.7072796551 -0.0001983800 +H 1.0177174533 1.9013554981 0.0000127754 +H -0.5093303583 1.8989350692 0.8809590026 +H -0.5093891491 1.8996138100 -0.8819054510 +H 2.1371907890 -0.1673151010 0.0000918411 +H 2.1395332345 -2.6320639968 0.0000669181 +H -0.0002666779 -3.8754666585 0.0000430890 +H -2.1386590465 -2.6290499039 0.0001290616 +H -2.1323211906 -0.1652201228 0.0001736199 diff --git a/examples/parmfit/ZINC.inp b/examples/parmfit/ZINC.inp new file mode 100644 index 00000000..48c075a8 --- /dev/null +++ b/examples/parmfit/ZINC.inp @@ -0,0 +1,5 @@ +#model=uma(size=uma-s-1p1) +#parmfit(method=abinitio,cfmol2=MNS_ff.mol2,target=A262,cmo=1 1 2,prom=ff14sb,watm=tip3p) +#device=gpu0 + +PDB 1OKL_H.pdb diff --git a/examples/parmfit/ZINC.out b/examples/parmfit/ZINC.out new file mode 100644 index 00000000..4c4ad621 --- /dev/null +++ b/examples/parmfit/ZINC.out @@ -0,0 +1,137 @@ + +********************************************************************** +* * +* M A P L E * +* * +* MAchine-learning Potential for Landscape Exploration * +* * +* * +* © 2025 University of Pittsburgh. All rights reserved. * +* Licensed under CC BY 4.0 for academic use. * +* * +* Principal Developer: Xujian Wang * +* * +********************************************************************** + + +Parsing # commands... +Global parameter: model = uma with options {'size': 'uma-s-1p1'} +Task set to 'parmfit' +Global parameter: device = gpu0 +Parsed configuration: +---------------------------------------- +Task: parmfit +model : uma(size=uma-s-1p1) +method : abinitio +cfmol2 : MNS_ff.mol2 +target : A262 +cmo : 1 1 2 +prom : ff14sb +watm : tip3p +device : gpu0 + + Coordinates +********************************************************************** + +Group 1 (PDB File) +Resolved PDB: /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/parmfit/1OKL_H.pdb +PDB coordinates are parsed by parmfit abinitio at runtime. +-------------------- + +====================================================================== + Parmfit Abinitio +====================================================================== +Target: A262:ZN (ion) + PDB residue templates: matched=255, backbone_only=0, unmatched=1 + Target metal selector: A262 + add_resid: [] + cluster_cutoff: 3.00 A + donor_cutoff: 2.70 A + water model: tip3p + protein model: ff14SB + ion parameter set: 12_6 + metal site charge/mult: 1 1 + metal oxidation: 2 + large model charge/mult: 1 1 + chgmod: 1 + fixchg_resids: [] + QM method: PBE1PBE/def2SVP + [MetalAA] large-model input written. + [MetalAA] MLIP large-model optimization ... + [MetalAA] large-model RESP ... + [MetalAA] site files written. + [MetalAA] MLIP Hessian + mSeminario + final frcmod ... + [MetalAA] final parameter files written. + [MetalAA] running tleap validation ... + [MetalAA] route completed; final summary follows. + +====================================================================== + PARMFIT ABINITIO RESULT +====================================================================== +Status: completed +Route: MetalAA +Target: A262:ZN +Protein model: ff14SB +Charge/mult/oxidation: 1 1 2 +Large model charge/mult: 1 1 +Core residues: _90:HID, _92:HID, _115:HIE, A262:ZN, A862:MNS + +Main products: + final frcmod: ZINC_work/ZINC_metal.frcmod + tleap input: ZINC_work/ZINC_metal_tleap.in + tleap PDB: ZINC_work/ZINC_metal_tleap.pdb + mol2 files: ZINC_work/HD1.mol2, ZINC_work/HD2.mol2, ZINC_work/HE1.mol2, ZINC_work/ZN1.mol2, ZINC_work/MS1.mol2 + +Renamed atom types: + residue atom old new charge + _90:HID NE2 NB Y1 0.006764 + _92:HID NE2 NB Y2 0.029082 + _115:HIE ND1 NB Y3 0.098810 + A262:ZN ZN ZN M1 0.170101 + A862:MNS O1S o Y4 -0.459576 + A862:MNS N3S n2 Y5 -0.542744 + +Stage timing: + large RESP/Gaussian ESP 10m 33s + Hessian + mSeminario 1m 17s + large optimization 12s + tleap validation 2s + site export 0s + site selection/model build 0s + +Next step: + cd ZINC_work + tleap -s -f ZINC_metal_tleap.in |tee ZINC_metal_tleap.out + +Tleap status: + Errors: 0 + Warnings: 14 + Notes: 6 + Check: long bond ZN-O1S = 3.207 A + +Warnings: + Environment contains potentially charged standard residues outside the site core: _1:TRP, _5:LYS, _10:GLU, _14:LYS, _15:ASP, _20:LYS, _22:GLU, _23:ARG +====================================================================== + + + +Program started: 2026-08-04 11:15:43 + +====================================================================== + TIMING SUMMARY +====================================================================== +Input Reading....................................... 1.131 s ( 0.2 %) + Settings Parsing.................................... 1.130 s ( 99.9 %) + Coordinate Section Parsing.......................... 0.001 s ( 0.1 %) + Post-Processing Expansion........................... 0.000 s ( 0.0 %) +MLP Initialization.................................. 8.762 s ( 1.2 %) +Job Dispatching..................................... 724.534 s ( 98.7 %) + Parmfit optimization................................ 724.533 s ( 100.0 %) + Parmfit abinitio.................................... 724.476 s ( 100.0 %) +====================================================================== +Total wall time: 734.428 s +Total CPU time: 102.287 s +====================================================================== + +Program ended: 2026-08-04 11:27:57 +TOTAL RUN TIME: 0 days 0 hours 12 minutes 14 seconds 427 msec diff --git a/examples/parmfit/ZINC_work/HD1.mol2 b/examples/parmfit/ZINC_work/HD1.mol2 new file mode 100644 index 00000000..c5c83179 --- /dev/null +++ b/examples/parmfit/ZINC_work/HD1.mol2 @@ -0,0 +1,45 @@ +@MOLECULE +HD1 + 17 17 1 0 0 +SMALL +USER_CHARGES + + +@ATOM + 1 N -11.1070 -0.3749 11.1178 N 1 HD1 -0.415700 + 2 H -11.4037 -0.5129 12.0776 H 1 HD1 0.336903 + 3 CA -10.2390 -1.3355 10.4904 CX 1 HD1 0.018800 + 4 HA -10.5954 -1.5085 9.4709 H1 1 HD1 0.077376 + 5 CB -8.7864 -0.8130 10.3972 CT 1 HD1 -0.086924 + 6 HB2 -8.1506 -1.5159 9.8577 HC 1 HD1 0.077645 + 7 HB3 -8.8176 0.1091 9.8157 HC 1 HD1 0.077645 + 8 CG -8.2236 -0.5772 11.7535 CC 1 HD1 -0.012096 + 9 ND1 -8.3772 0.6113 12.4311 NA 1 HD1 -0.158585 + 10 HD1 -8.8281 1.4378 12.0735 H 1 HD1 0.339403 + 11 CE1 -7.8785 0.4764 13.6673 CR 1 HD1 -0.068232 + 12 HE1 -7.8733 1.2441 14.4217 H5 1 HD1 0.160318 + 13 NE2 -7.4074 -0.7444 13.8289 Y1 1 HD1 0.006764 + 14 CD2 -7.6124 -1.4117 12.6374 CV 1 HD1 -0.164775 + 15 HD2 -7.3136 -2.4369 12.4894 H4 1 HD1 0.140254 + 16 C -10.2994 -2.6431 11.2667 C 1 HD1 0.597300 + 17 O -10.9152 -2.7525 12.3173 O 1 HD1 -0.567900 +@BOND + 1 1 2 1 + 2 1 3 1 + 3 3 4 1 + 4 3 5 1 + 5 3 16 1 + 6 5 6 1 + 7 5 7 1 + 8 5 8 1 + 9 8 9 1 + 10 8 14 1 + 11 9 10 1 + 12 9 11 1 + 13 11 12 1 + 14 11 13 1 + 15 13 14 1 + 16 14 15 1 + 17 16 17 1 +@SUBSTRUCTURE + 1 HD1 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/parmfit/ZINC_work/HD2.mol2 b/examples/parmfit/ZINC_work/HD2.mol2 new file mode 100644 index 00000000..184c64a7 --- /dev/null +++ b/examples/parmfit/ZINC_work/HD2.mol2 @@ -0,0 +1,45 @@ +@MOLECULE +HD2 + 17 17 1 0 0 +SMALL +USER_CHARGES + + +@ATOM + 1 N -8.0929 -6.5150 12.4364 N 1 HD2 -0.415700 + 2 H -8.9429 -7.0064 12.6797 H 1 HD2 0.303943 + 3 CA -6.8790 -7.2673 12.6697 CX 1 HD2 0.018800 + 4 HA -6.1507 -6.9821 11.9089 H1 1 HD2 0.088391 + 5 CB -6.3165 -7.0097 14.0804 CT 1 HD2 0.171197 + 6 HB2 -7.0607 -7.3541 14.8000 HC 1 HD2 0.051404 + 7 HB3 -5.4230 -7.6201 14.2328 HC 1 HD2 0.051404 + 8 CG -6.0119 -5.5758 14.3426 CC 1 HD2 -0.292200 + 9 ND1 -4.7572 -5.0244 14.2055 NA 1 HD2 -0.099013 + 10 HD1 -3.9210 -5.5182 13.9434 H 1 HD2 0.313713 + 11 CE1 -4.8263 -3.7154 14.5111 CR 1 HD2 -0.045178 + 12 HE1 -3.9808 -3.0485 14.5046 H5 1 HD2 0.158960 + 13 NE2 -6.0562 -3.3895 14.8353 Y2 1 HD2 0.029082 + 14 CD2 -6.8062 -4.5412 14.7281 CV 1 HD2 -0.074426 + 15 HD2 -7.8644 -4.5491 14.9265 H4 1 HD2 0.105905 + 16 C -7.2873 -8.7402 12.5728 C 1 HD2 0.597300 + 17 O -8.3259 -9.0946 13.1072 O 1 HD2 -0.567900 +@BOND + 1 1 2 1 + 2 1 3 1 + 3 3 4 1 + 4 3 5 1 + 5 3 16 1 + 6 5 6 1 + 7 5 7 1 + 8 5 8 1 + 9 8 9 1 + 10 8 14 1 + 11 9 10 1 + 12 9 11 1 + 13 11 12 1 + 14 11 13 1 + 15 13 14 1 + 16 14 15 1 + 17 16 17 1 +@SUBSTRUCTURE + 1 HD2 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/parmfit/ZINC_work/HE1.mol2 b/examples/parmfit/ZINC_work/HE1.mol2 new file mode 100644 index 00000000..cec25150 --- /dev/null +++ b/examples/parmfit/ZINC_work/HE1.mol2 @@ -0,0 +1,45 @@ +@MOLECULE +HE1 + 17 17 1 0 0 +SMALL +USER_CHARGES + + +@ATOM + 1 N -11.9886 -2.5458 14.9908 N 1 HE1 -0.415700 + 2 H -11.6975 -2.5323 14.0209 H 1 HE1 0.287017 + 3 CA -11.7101 -1.3721 15.7877 CX 1 HE1 -0.058100 + 4 HA -12.1865 -1.5266 16.7564 H1 1 HE1 0.123993 + 5 CB -10.2056 -1.1464 15.9396 CT 1 HE1 0.055606 + 6 HB2 -9.7707 -1.1362 14.9378 HC 1 HE1 0.056091 + 7 HB3 -10.0138 -0.1585 16.3708 HC 1 HE1 0.056091 + 8 CG -9.5442 -2.1926 16.7744 CC 1 HE1 -0.086928 + 9 ND1 -8.1735 -2.3762 16.7579 Y3 1 HE1 0.098810 + 10 CE1 -7.8993 -3.3215 17.6329 CR 1 HE1 -0.065120 + 11 HE1 -6.9170 -3.6937 17.8748 H5 1 HE1 0.153208 + 12 NE2 -9.0283 -3.7665 18.2004 NA 1 HE1 -0.175097 + 13 HE2 -9.0884 -4.4706 18.9156 H 1 HE1 0.336152 + 14 CD2 -10.0859 -3.0668 17.6670 CW 1 HE1 -0.123252 + 15 HD2 -11.1105 -3.2721 17.9266 H4 1 HE1 0.172676 + 16 C -12.3115 -0.1577 15.0870 C 1 HE1 0.597300 + 17 O -11.9140 0.1804 13.9758 O 1 HE1 -0.567900 +@BOND + 1 1 2 1 + 2 1 3 1 + 3 3 4 1 + 4 3 5 1 + 5 3 16 1 + 6 5 6 1 + 7 5 7 1 + 8 5 8 1 + 9 8 9 1 + 10 8 14 1 + 11 9 10 1 + 12 10 11 1 + 13 10 12 1 + 14 12 13 1 + 15 12 14 1 + 16 14 15 1 + 17 16 17 1 +@SUBSTRUCTURE + 1 HE1 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/parmfit/ZINC_work/MS1.mol2 b/examples/parmfit/ZINC_work/MS1.mol2 new file mode 100644 index 00000000..e3369fc9 --- /dev/null +++ b/examples/parmfit/ZINC_work/MS1.mol2 @@ -0,0 +1,72 @@ +@MOLECULE +MS1 + 30 31 1 0 0 +SMALL +USER_CHARGES + + +@ATOM + 1 C1 -5.2051 2.0188 15.6815 ca 1 MS1 -0.043677 + 2 C2 -4.5177 1.5846 14.5833 ca 1 MS1 -0.028025 + 3 C3 -4.0869 2.5059 13.6084 ca 1 MS1 -0.197043 + 4 C4 -4.3468 3.8332 13.7642 ca 1 MS1 -0.203794 + 5 C4A -5.0526 4.3216 14.8931 ca 1 MS1 0.137173 + 6 C5 -5.3194 5.7160 15.0545 ca 1 MS1 0.082785 + 7 C6 -6.0226 6.1341 16.1492 ca 1 MS1 -0.053546 + 8 C7 -6.4842 5.2207 17.1177 ca 1 MS1 -0.172120 + 9 C8 -6.2329 3.8868 16.9922 ca 1 MS1 -0.171154 + 10 C8A -5.5051 3.4024 15.8758 ca 1 MS1 0.011416 + 11 N -4.8734 6.6919 14.1141 nh 1 MS1 -0.304213 + 12 CM1 -3.4454 6.9626 14.1112 c3 1 MS1 -0.056505 + 13 CM2 -5.5531 6.7084 12.8312 c3 1 MS1 -0.086021 + 14 S -5.8145 0.8151 16.8458 sy 1 MS1 0.709789 + 15 O1S -7.2526 0.7419 16.5670 Y4 1 MS1 -0.459576 + 16 O2S -5.3926 1.2034 18.1621 o 1 MS1 -0.436420 + 17 N3S -5.2488 -0.5982 16.4078 Y5 1 MS1 -0.542744 + 18 HN31 -4.4146 -0.8560 16.9150 hn 1 MS1 0.285400 + 19 HM23 -5.3803 5.8265 12.1986 h1 1 MS1 0.057797 + 20 HM22 -6.6305 6.7988 12.9865 h1 1 MS1 0.057797 + 21 HM21 -5.2200 7.5847 12.2751 h1 1 MS1 0.057797 + 22 HM13 -3.1215 7.2376 15.1169 h1 1 MS1 0.057682 + 23 HM12 -2.8151 6.1279 13.7761 h1 1 MS1 0.057682 + 24 HM11 -3.2539 7.8112 13.4547 h1 1 MS1 0.057682 + 25 H8 -6.5734 3.1992 17.7512 ha 1 MS1 0.162319 + 26 H7 -7.0370 5.5811 17.9764 ha 1 MS1 0.147882 + 27 H6 -6.2183 7.1912 16.2590 ha 1 MS1 0.100640 + 28 H4 -4.0073 4.5296 13.0143 ha 1 MS1 0.190444 + 29 H3 -3.5456 2.1571 12.7384 ha 1 MS1 0.141049 + 30 H2 -4.3105 0.5306 14.4622 ha 1 MS1 0.070677 +@BOND + 1 1 2 1 + 2 1 10 1 + 3 1 14 1 + 4 2 3 1 + 5 2 30 1 + 6 3 4 1 + 7 3 29 1 + 8 4 5 1 + 9 4 28 1 + 10 5 6 1 + 11 5 10 1 + 12 6 7 1 + 13 6 11 1 + 14 7 8 1 + 15 7 27 1 + 16 8 9 1 + 17 8 26 1 + 18 9 10 1 + 19 9 25 1 + 20 11 12 1 + 21 11 13 1 + 22 12 22 1 + 23 12 23 1 + 24 12 24 1 + 25 13 19 1 + 26 13 20 1 + 27 13 21 1 + 28 14 15 1 + 29 14 16 1 + 30 14 17 1 + 31 17 18 1 +@SUBSTRUCTURE + 1 MS1 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/parmfit/ZINC_work/ZINC_MNS_1_orig.frcmod b/examples/parmfit/ZINC_work/ZINC_MNS_1_orig.frcmod new file mode 100644 index 00000000..637e6b85 --- /dev/null +++ b/examples/parmfit/ZINC_work/ZINC_MNS_1_orig.frcmod @@ -0,0 +1,76 @@ +Remark line goes here +MASS +ca 12.010 0.360 +nh 14.010 0.530 +c3 12.010 0.878 +sy 32.060 2.900 +o 16.000 0.434 +n2 14.010 0.530 +hn 1.008 0.161 +h1 1.008 0.135 +ha 1.008 0.135 + +BOND +ca-ca 354.25 1.399 +ca-sy 209.82 1.791 +ca-ha 360.69 1.086 +ca-nh 310.84 1.403 +c3-nh 256.92 1.461 +c3-h1 344.22 1.097 +o -sy 614.68 1.466 +n2-sy 461.21 1.544 +hn-n2 454.59 1.022 + +ANGLE +ca-ca-ca 63.670 120.020 +ca-ca-ha 44.900 119.880 +ca-sy-o 120.430 108.340 +ca-sy-n2 101.190 112.230 +ca-ca-sy 63.080 119.410 +ca-ca-nh 67.180 121.130 +c3-nh-ca 76.940 119.530 +h1-c3-nh 47.970 109.680 +c3-nh-c3 76.430 116.560 +hn-n2-sy 61.550 111.270 +o -sy-o 157.750 121.380 +n2-sy-o 132.730 122.180 +h1-c3-h1 35.640 108.550 + +DIHE +ca-ca-ca-ca 4 14.500 180.000 2.000 +ca-ca-ca-ha 4 14.500 180.000 2.000 +hn-n2-sy-ca 3 1.500 180.000 -3.000 same as X -ne-sy-X +hn-n2-sy-ca 3 20.400 180.000 1.000 same as X -ne-sy-X , penalty score=160.5 +ca-ca-sy-o 6 7.800 180.000 2.000 +ca-ca-sy-n2 6 7.800 180.000 2.000 +ca-ca-ca-nh 4 14.500 180.000 2.000 +ca-ca-nh-c3 1 0.753 180.000 2.000 +h1-c3-nh-ca 1 0.332 0.000 2.000 +ha-ca-ca-nh 4 14.500 180.000 2.000 +h1-c3-nh-c3 6 0.000 0.000 2.000 +ca-ca-ca-sy 4 14.500 180.000 2.000 +ha-ca-ca-sy 4 14.500 180.000 2.000 +hn-n2-sy-o 3 1.500 180.000 -3.000 same as X -ne-sy-X +hn-n2-sy-o 3 20.400 180.000 1.000 same as X -ne-sy-X , penalty score=160.5 +ha-ca-ca-ha 4 14.500 180.000 2.000 + +IMPROPER +ca-ca-ca-sy 1.1 180.0 2.0 Using the default value +ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0) +ca-ca-ca-ca 1.1 180.0 2.0 Using the default value +ca-ca-ca-nh 1.1 180.0 2.0 Using the default value +c3-c3-nh-ca 1.1 180.0 2.0 Using the default value + +NONBON + ca 1.8606 0.0988 + nh 1.7903 0.2150 + c3 1.9069 0.1078 + sy 2.2777 0.0614 + o 1.7107 0.1463 + n2 1.8993 0.0941 + hn 0.6210 0.0100 + h1 1.3593 0.0208 + ha 1.4735 0.0161 + + + diff --git a/examples/parmfit/ZINC_work/ZINC_metal.frcmod b/examples/parmfit/ZINC_work/ZINC_metal.frcmod new file mode 100644 index 00000000..c14c3785 --- /dev/null +++ b/examples/parmfit/ZINC_work/ZINC_metal.frcmod @@ -0,0 +1,218 @@ +REMARK MAPLE MetalAA generated metal-site frcmod + +MASS +c3 12.0100 +ca 12.0100 +h1 1.0080 +ha 1.0080 +hn 1.0080 +n2 14.0100 +nh 14.0100 +o 16.0000 +sy 32.0600 +Y1 14.0100 +Y2 14.0100 +Y3 14.0100 +M1 65.4000 +Y4 16.0000 +Y5 14.0100 + +BOND +c3-h1 344.2200 1.0970 +c3-nh 256.9200 1.4610 +ca-ca 354.2500 1.3990 +ca-ha 360.6900 1.0860 +ca-nh 310.8400 1.4030 +ca-sy 209.8200 1.7910 +hn-n2 454.5900 1.0220 +n2-sy 461.2100 1.5440 +o-sy 614.6800 1.4660 +CR-Y1 488.0000 1.3350 +Y1-CV 410.0000 1.3940 +Y1-M1 78.7252 2.0213 +CR-Y2 488.0000 1.3350 +Y2-CV 410.0000 1.3940 +Y2-M1 50.0225 2.0971 +CC-Y3 410.0000 1.3940 +Y3-CR 488.0000 1.3350 +Y3-M1 68.9606 2.0422 +M1-Y4 0.0000 2.5504 +M1-Y5 108.3966 1.9606 +sy-Y4 614.6800 1.4660 +sy-Y5 461.2100 1.5440 +Y5-hn 454.5900 1.0220 + +ANGLE +c3-nh-c3 76.4300 116.5600 +c3-nh-ca 76.9400 119.5300 +ca-ca-ca 63.6700 120.0200 +ca-ca-ha 44.9000 119.8800 +ca-ca-nh 67.1800 121.1300 +ca-ca-sy 63.0800 119.4100 +ca-sy-n2 101.1900 112.2300 +ca-sy-o 120.4300 108.3400 +h1-c3-h1 35.6400 108.5500 +h1-c3-nh 47.9700 109.6800 +hn-n2-sy 61.5500 111.2700 +n2-sy-o 132.7300 122.1800 +o-sy-o 157.7500 121.3800 +NA-CR-Y1 70.0000 120.0000 +H5-CR-Y1 50.0000 120.0000 +CR-Y1-CV 70.0000 117.0000 +CR-Y1-M1 20.9085 126.1299 +CV-Y1-M1 22.8136 126.6460 +CC-CV-Y1 70.0000 120.0000 +Y1-CV-H4 50.0000 120.0000 +NA-CR-Y2 70.0000 120.0000 +H5-CR-Y2 50.0000 120.0000 +CR-Y2-CV 70.0000 117.0000 +CR-Y2-M1 22.6948 127.5978 +CV-Y2-M1 22.2358 125.7034 +CC-CV-Y2 70.0000 120.0000 +Y2-CV-H4 50.0000 120.0000 +CT-CC-Y3 70.0000 120.0000 +Y3-CC-CW 70.0000 120.0000 +CC-Y3-CR 70.0000 117.0000 +CC-Y3-M1 22.1503 130.3646 +CR-Y3-M1 21.2770 122.3672 +Y3-CR-H5 50.0000 120.0000 +Y3-CR-NA 70.0000 120.0000 +Y1-M1-Y2 16.5507 99.1723 +Y1-M1-Y3 19.2418 115.6376 +Y1-M1-Y4 23.1904 85.2157 +Y1-M1-Y5 25.1104 115.4176 +Y2-M1-Y3 21.4068 94.2691 +Y2-M1-Y4 31.4269 172.1539 +Y2-M1-Y5 27.1150 108.9805 +Y3-M1-Y4 19.9809 89.6267 +Y3-M1-Y5 14.5578 118.5181 +Y4-M1-Y5 33.5354 63.1815 +ca-sy-Y4 120.4300 108.3400 +ca-sy-Y5 101.1900 112.2300 +Y4-sy-o 157.7500 121.3800 +Y4-sy-Y5 132.7300 122.1800 +o-sy-Y5 132.7300 122.1800 +M1-Y4-sy 69.8380 85.6074 +M1-Y5-sy 41.1878 106.1713 +M1-Y5-hn 23.2808 136.2825 +sy-Y5-hn 61.5500 111.2700 + +DIHE +ca-ca-ca-ca 1 3.6250 180.0000 2.0000 +ca-ca-ca-ha 1 3.6250 180.0000 2.0000 +ca-ca-ca-nh 1 3.6250 180.0000 2.0000 +ca-ca-ca-sy 1 3.6250 180.0000 2.0000 +ca-ca-nh-c3 1 0.7530 180.0000 2.0000 +ca-ca-sy-n2 1 1.3000 180.0000 2.0000 +ca-ca-sy-o 1 1.3000 180.0000 2.0000 +h1-c3-nh-c3 1 0.0000 0.0000 2.0000 +h1-c3-nh-ca 1 0.3320 0.0000 2.0000 +ha-ca-ca-ha 1 3.6250 180.0000 2.0000 +ha-ca-ca-nh 1 3.6250 180.0000 2.0000 +ha-ca-ca-sy 1 3.6250 180.0000 2.0000 +hn-n2-sy-ca 1 0.5000 180.0000 -3.0000 +hn-n2-sy-ca 1 6.8000 180.0000 1.0000 +hn-n2-sy-o 1 0.5000 180.0000 -3.0000 +hn-n2-sy-o 1 6.8000 180.0000 1.0000 +X-CC-CV-X 1 5.1500 180.0000 2.0000 +X-CR-NA-X 1 2.3250 180.0000 2.0000 +X-CR-Y1-X 1 5.0000 180.0000 2.0000 +NA-CR-Y1-M1 1 0.0000 0.0000 3.0000 +H5-CR-Y1-M1 1 0.0000 0.0000 3.0000 +X-CV-Y1-X 1 2.4000 180.0000 2.0000 +M1-Y1-CV-CC 1 0.0000 0.0000 3.0000 +M1-Y1-CV-H4 1 0.0000 0.0000 3.0000 +CR-Y1-M1-Y2 1 0.0000 0.0000 3.0000 +CR-Y1-M1-Y3 1 0.0000 0.0000 3.0000 +CR-Y1-M1-Y4 1 0.0000 0.0000 3.0000 +CR-Y1-M1-Y5 1 0.0000 0.0000 3.0000 +CV-Y1-M1-Y2 1 0.0000 0.0000 3.0000 +CV-Y1-M1-Y3 1 0.0000 0.0000 3.0000 +CV-Y1-M1-Y4 1 0.0000 0.0000 3.0000 +CV-Y1-M1-Y5 1 0.0000 0.0000 3.0000 +X-CR-Y2-X 1 5.0000 180.0000 2.0000 +NA-CR-Y2-M1 1 0.0000 0.0000 3.0000 +H5-CR-Y2-M1 1 0.0000 0.0000 3.0000 +X-CV-Y2-X 1 2.4000 180.0000 2.0000 +M1-Y2-CV-CC 1 0.0000 0.0000 3.0000 +M1-Y2-CV-H4 1 0.0000 0.0000 3.0000 +CR-Y2-M1-Y1 1 0.0000 0.0000 3.0000 +CR-Y2-M1-Y3 1 0.0000 0.0000 3.0000 +CR-Y2-M1-Y4 1 0.0000 0.0000 3.0000 +CR-Y2-M1-Y5 1 0.0000 0.0000 3.0000 +CV-Y2-M1-Y1 1 0.0000 0.0000 3.0000 +CV-Y2-M1-Y3 1 0.0000 0.0000 3.0000 +CV-Y2-M1-Y4 1 0.0000 0.0000 3.0000 +CV-Y2-M1-Y5 1 0.0000 0.0000 3.0000 +X-CC-CT-X 1 0.0000 0.0000 2.0000 +X-CC-Y3-X 1 2.4000 180.0000 2.0000 +CT-CC-Y3-M1 1 0.0000 0.0000 3.0000 +CW-CC-Y3-M1 1 0.0000 0.0000 3.0000 +X-CC-CW-X 1 5.3750 180.0000 2.0000 +X-CR-Y3-X 1 5.0000 180.0000 2.0000 +M1-Y3-CR-H5 1 0.0000 0.0000 3.0000 +M1-Y3-CR-NA 1 0.0000 0.0000 3.0000 +CC-Y3-M1-Y1 1 0.0000 0.0000 3.0000 +CC-Y3-M1-Y2 1 0.0000 0.0000 3.0000 +CC-Y3-M1-Y4 1 0.0000 0.0000 3.0000 +CC-Y3-M1-Y5 1 0.0000 0.0000 3.0000 +CR-Y3-M1-Y1 1 0.0000 0.0000 3.0000 +CR-Y3-M1-Y2 1 0.0000 0.0000 3.0000 +CR-Y3-M1-Y4 1 0.0000 0.0000 3.0000 +CR-Y3-M1-Y5 1 0.0000 0.0000 3.0000 +Y1-M1-Y4-sy 1 0.0000 0.0000 3.0000 +Y2-M1-Y4-sy 1 0.0000 0.0000 3.0000 +Y3-M1-Y4-sy 1 0.0000 0.0000 3.0000 +Y5-M1-Y4-sy 1 0.0000 0.0000 3.0000 +Y1-M1-Y5-sy 1 0.0000 0.0000 3.0000 +Y1-M1-Y5-hn 1 0.0000 0.0000 3.0000 +Y2-M1-Y5-sy 1 0.0000 0.0000 3.0000 +Y2-M1-Y5-hn 1 0.0000 0.0000 3.0000 +Y3-M1-Y5-sy 1 0.0000 0.0000 3.0000 +Y3-M1-Y5-hn 1 0.0000 0.0000 3.0000 +Y4-M1-Y5-sy 1 0.0000 0.0000 3.0000 +Y4-M1-Y5-hn 1 0.0000 0.0000 3.0000 +ca-ca-sy-Y4 1 1.3000 180.0000 2.0000 +ca-ca-sy-Y5 1 1.3000 180.0000 2.0000 +ca-sy-Y4-M1 1 0.0000 0.0000 3.0000 +o-sy-Y4-M1 1 0.0000 0.0000 3.0000 +Y5-sy-Y4-M1 1 0.0000 0.0000 3.0000 +ca-sy-Y5-M1 1 0.0000 0.0000 3.0000 +hn-Y5-sy-ca 1 0.5000 180.0000 -3.0000 +hn-Y5-sy-ca 1 6.8000 180.0000 1.0000 +Y4-sy-Y5-M1 1 0.0000 0.0000 3.0000 +hn-Y5-sy-Y4 1 0.5000 180.0000 -3.0000 +hn-Y5-sy-Y4 1 6.8000 180.0000 1.0000 +o-sy-Y5-M1 1 0.0000 0.0000 3.0000 +hn-Y5-sy-o 1 0.5000 180.0000 -3.0000 +hn-Y5-sy-o 1 6.8000 180.0000 1.0000 + +IMPROPER +c3-c3-nh-ca 1.1000 180.0000 2.0000 +ca-ca-ca-ca 1.1000 180.0000 2.0000 +ca-ca-ca-ha 1.1000 180.0000 2.0000 +ca-ca-ca-nh 1.1000 180.0000 2.0000 +ca-ca-ca-sy 1.1000 180.0000 2.0000 +NA-H5-CR-Y1 1.1000 180.0000 2.0000 +CC-Y1-CV-H4 1.1000 180.0000 2.0000 +NA-H5-CR-Y2 1.1000 180.0000 2.0000 +CC-Y2-CV-H4 1.1000 180.0000 2.0000 +CT-Y3-CC-CW 1.1000 180.0000 2.0000 +Y3-H5-CR-NA 1.1000 180.0000 2.0000 + +NONBON +c3 1.9069 0.10780000 +ca 1.8606 0.09880000 +h1 1.3593 0.02080000 +ha 1.4735 0.01610000 +hn 0.6210 0.01000000 +n2 1.8993 0.09410000 +nh 1.7903 0.21500000 +o 1.7107 0.14630000 +sy 2.2777 0.06140000 +Y1 1.8240 0.17000000 +Y2 1.8240 0.17000000 +Y3 1.8240 0.17000000 +M1 1.2710 0.00330286 +Y4 1.7107 0.14630000 +Y5 1.8993 0.09410000 diff --git a/examples/parmfit/ZINC_work/ZINC_metal_large_opt.pdb b/examples/parmfit/ZINC_work/ZINC_metal_large_opt.pdb new file mode 100644 index 00000000..3535e997 --- /dev/null +++ b/examples/parmfit/ZINC_work/ZINC_metal_large_opt.pdb @@ -0,0 +1,115 @@ +ATOM 4056 CMA ACE A 89 -12.554 1.575 11.087 1.00 0.00 C +ATOM 4057 CAC ACE A 89 -11.571 0.676 10.385 1.00 0.00 C +ATOM 4058 OAC ACE A 89 -11.201 0.854 9.235 1.00 0.00 O +ATOM 4059 H1A ACE A 89 -12.257 1.751 12.120 1.00 0.00 H +ATOM 4060 H2A ACE A 89 -13.532 1.091 11.106 1.00 0.00 H +ATOM 4061 H3A ACE A 89 -12.634 2.508 10.537 1.00 0.00 H +ATOM 1389 N HID A 90 -11.107 -0.375 11.118 1.00 0.00 N +ATOM 1390 H HID A 90 -11.404 -0.513 12.078 1.00 0.00 H +ATOM 1391 CA HID A 90 -10.239 -1.336 10.490 1.00 0.00 C +ATOM 1392 HA HID A 90 -10.595 -1.508 9.471 1.00 0.00 H +ATOM 1393 CB HID A 90 -8.786 -0.813 10.397 1.00 0.00 C +ATOM 1394 HB2 HID A 90 -8.151 -1.516 9.858 1.00 0.00 H +ATOM 1395 HB3 HID A 90 -8.818 0.109 9.816 1.00 0.00 H +ATOM 1396 CG HID A 90 -8.224 -0.577 11.753 1.00 0.00 C +ATOM 1397 ND1 HID A 90 -8.377 0.611 12.431 1.00 0.00 N +ATOM 1398 HD1 HID A 90 -8.828 1.438 12.073 1.00 0.00 H +ATOM 1399 CE1 HID A 90 -7.878 0.476 13.667 1.00 0.00 C +ATOM 1400 HE1 HID A 90 -7.873 1.244 14.422 1.00 0.00 H +ATOM 1401 NE2 HID A 90 -7.407 -0.744 13.829 1.00 0.00 N +ATOM 1402 CD2 HID A 90 -7.612 -1.412 12.637 1.00 0.00 C +ATOM 1403 HD2 HID A 90 -7.314 -2.437 12.489 1.00 0.00 H +ATOM 1404 C HID A 90 -10.299 -2.643 11.267 1.00 0.00 C +ATOM 1405 O HID A 90 -10.915 -2.752 12.317 1.00 0.00 O +ATOM 4049 N GLY A 91 -9.627 -3.677 10.719 1.00 0.00 N +ATOM 4050 CA GLY A 91 -9.570 -4.963 11.357 1.00 0.00 C +ATOM 4051 C GLY A 91 -8.146 -5.383 11.699 1.00 0.00 C +ATOM 4052 O GLY A 91 -7.164 -4.770 11.319 1.00 0.00 O +ATOM 4053 H GLY A 91 -9.071 -3.529 9.894 1.00 0.00 H +ATOM 4054 HA2 GLY A 91 -10.168 -4.908 12.266 1.00 0.00 H +ATOM 4055 HA3 GLY A 91 -10.009 -5.734 10.717 1.00 0.00 H +ATOM 1426 N HID A 92 -8.093 -6.515 12.436 1.00 0.00 N +ATOM 1427 H HID A 92 -8.943 -7.006 12.680 1.00 0.00 H +ATOM 1428 CA HID A 92 -6.879 -7.267 12.670 1.00 0.00 C +ATOM 1429 HA HID A 92 -6.151 -6.982 11.909 1.00 0.00 H +ATOM 1430 CB HID A 92 -6.316 -7.010 14.080 1.00 0.00 C +ATOM 1431 HB2 HID A 92 -7.061 -7.354 14.800 1.00 0.00 H +ATOM 1432 HB3 HID A 92 -5.423 -7.620 14.233 1.00 0.00 H +ATOM 1433 CG HID A 92 -6.012 -5.576 14.343 1.00 0.00 C +ATOM 1434 ND1 HID A 92 -4.757 -5.024 14.205 1.00 0.00 N +ATOM 1435 HD1 HID A 92 -3.921 -5.518 13.943 1.00 0.00 H +ATOM 1436 CE1 HID A 92 -4.826 -3.715 14.511 1.00 0.00 C +ATOM 1437 HE1 HID A 92 -3.981 -3.048 14.505 1.00 0.00 H +ATOM 1438 NE2 HID A 92 -6.056 -3.390 14.835 1.00 0.00 N +ATOM 1439 CD2 HID A 92 -6.806 -4.541 14.728 1.00 0.00 C +ATOM 1440 HD2 HID A 92 -7.864 -4.549 14.927 1.00 0.00 H +ATOM 1441 C HID A 92 -7.287 -8.740 12.573 1.00 0.00 C +ATOM 1442 O HID A 92 -8.326 -9.095 13.107 1.00 0.00 O +ATOM 4062 NNM NME A 93 -6.459 -9.569 11.916 1.00 0.00 N +ATOM 4063 CNM NME A 93 -6.801 -10.970 11.710 1.00 0.00 C +ATOM 4064 HNM NME A 93 -5.693 -9.174 11.399 1.00 0.00 H +ATOM 4065 H1M NME A 93 -7.371 -11.319 12.566 1.00 0.00 H +ATOM 4066 H2M NME A 93 -7.410 -11.096 10.813 1.00 0.00 H +ATOM 4067 H3M NME A 93 -5.891 -11.556 11.615 1.00 0.00 H +ATOM 4068 CMA ACE A 114 -12.835 -4.755 14.499 1.00 0.00 C +ATOM 4069 CAC ACE A 114 -12.607 -3.643 15.492 1.00 0.00 C +ATOM 4070 OAC ACE A 114 -12.959 -3.730 16.660 1.00 0.00 O +ATOM 4071 H1A ACE A 114 -12.288 -4.599 13.570 1.00 0.00 H +ATOM 4072 H2A ACE A 114 -13.901 -4.807 14.277 1.00 0.00 H +ATOM 4073 H3A ACE A 114 -12.549 -5.700 14.958 1.00 0.00 H +ATOM 1774 N HIE A 115 -11.989 -2.546 14.991 1.00 0.00 N +ATOM 1775 H HIE A 115 -11.698 -2.532 14.021 1.00 0.00 H +ATOM 1776 CA HIE A 115 -11.710 -1.372 15.788 1.00 0.00 C +ATOM 1777 HA HIE A 115 -12.186 -1.527 16.756 1.00 0.00 H +ATOM 1778 CB HIE A 115 -10.206 -1.146 15.940 1.00 0.00 C +ATOM 1779 HB2 HIE A 115 -9.771 -1.136 14.938 1.00 0.00 H +ATOM 1780 HB3 HIE A 115 -10.014 -0.158 16.371 1.00 0.00 H +ATOM 1781 CG HIE A 115 -9.544 -2.193 16.774 1.00 0.00 C +ATOM 1782 ND1 HIE A 115 -8.173 -2.376 16.758 1.00 0.00 N +ATOM 1783 CE1 HIE A 115 -7.899 -3.322 17.633 1.00 0.00 C +ATOM 1784 HE1 HIE A 115 -6.917 -3.694 17.875 1.00 0.00 H +ATOM 1785 NE2 HIE A 115 -9.028 -3.767 18.200 1.00 0.00 N +ATOM 1786 HE2 HIE A 115 -9.088 -4.471 18.916 1.00 0.00 H +ATOM 1787 CD2 HIE A 115 -10.086 -3.067 17.667 1.00 0.00 C +ATOM 1788 HD2 HIE A 115 -11.111 -3.272 17.927 1.00 0.00 H +ATOM 1789 C HIE A 115 -12.311 -0.158 15.087 1.00 0.00 C +ATOM 1790 O HIE A 115 -11.914 0.180 13.976 1.00 0.00 O +ATOM 4074 NNM NME A 116 -13.274 0.487 15.763 1.00 0.00 N +ATOM 4075 CNM NME A 116 -13.952 1.668 15.259 1.00 0.00 C +ATOM 4076 HNM NME A 116 -13.554 0.112 16.653 1.00 0.00 H +ATOM 4077 H1M NME A 116 -13.773 1.737 14.190 1.00 0.00 H +ATOM 4078 H2M NME A 116 -15.023 1.585 15.436 1.00 0.00 H +ATOM 4079 H3M NME A 116 -13.579 2.572 15.741 1.00 0.00 H +TER +HETATM 4018 ZN ZN A 262 -6.742 -1.546 15.561 1.00 0.00 ZN +HETATM 4019 C1 MNS A 862 -5.205 2.019 15.682 1.00 0.00 C +HETATM 4020 C2 MNS A 862 -4.518 1.585 14.583 1.00 0.00 C +HETATM 4021 C3 MNS A 862 -4.087 2.506 13.608 1.00 0.00 C +HETATM 4022 C4 MNS A 862 -4.347 3.833 13.764 1.00 0.00 C +HETATM 4023 C4A MNS A 862 -5.053 4.322 14.893 1.00 0.00 C +HETATM 4024 C5 MNS A 862 -5.319 5.716 15.054 1.00 0.00 C +HETATM 4025 C6 MNS A 862 -6.023 6.134 16.149 1.00 0.00 C +HETATM 4026 C7 MNS A 862 -6.484 5.221 17.118 1.00 0.00 C +HETATM 4027 C8 MNS A 862 -6.233 3.887 16.992 1.00 0.00 C +HETATM 4028 C8A MNS A 862 -5.505 3.402 15.876 1.00 0.00 C +HETATM 4029 N MNS A 862 -4.873 6.692 14.114 1.00 0.00 N +HETATM 4030 CM1 MNS A 862 -3.445 6.963 14.111 1.00 0.00 C +HETATM 4031 CM2 MNS A 862 -5.553 6.708 12.831 1.00 0.00 C +HETATM 4032 S MNS A 862 -5.814 0.815 16.846 1.00 0.00 S +HETATM 4033 O1S MNS A 862 -7.253 0.742 16.567 1.00 0.00 O +HETATM 4034 O2S MNS A 862 -5.393 1.203 18.162 1.00 0.00 O +HETATM 4035 N3S MNS A 862 -5.249 -0.598 16.408 1.00 0.00 N +HETATM 4036 HN31 MNS A 862 -4.415 -0.856 16.915 1.00 0.00 H +HETATM 4037 HM23 MNS A 862 -5.380 5.826 12.199 1.00 0.00 H +HETATM 4038 HM22 MNS A 862 -6.631 6.799 12.987 1.00 0.00 H +HETATM 4039 HM21 MNS A 862 -5.220 7.585 12.275 1.00 0.00 H +HETATM 4040 HM13 MNS A 862 -3.121 7.238 15.117 1.00 0.00 H +HETATM 4041 HM12 MNS A 862 -2.815 6.128 13.776 1.00 0.00 H +HETATM 4042 HM11 MNS A 862 -3.254 7.811 13.455 1.00 0.00 H +HETATM 4043 H8 MNS A 862 -6.573 3.199 17.751 1.00 0.00 H +HETATM 4044 H7 MNS A 862 -7.037 5.581 17.976 1.00 0.00 H +HETATM 4045 H6 MNS A 862 -6.218 7.191 16.259 1.00 0.00 H +HETATM 4046 H4 MNS A 862 -4.007 4.530 13.014 1.00 0.00 H +HETATM 4047 H3 MNS A 862 -3.546 2.157 12.738 1.00 0.00 H +HETATM 4048 H2 MNS A 862 -4.310 0.531 14.462 1.00 0.00 H +END diff --git a/examples/parmfit/ZINC_work/ZINC_metal_large_raw.pdb b/examples/parmfit/ZINC_work/ZINC_metal_large_raw.pdb new file mode 100644 index 00000000..8bf6eaa5 --- /dev/null +++ b/examples/parmfit/ZINC_work/ZINC_metal_large_raw.pdb @@ -0,0 +1,115 @@ +ATOM 4056 CMA ACE A 89 -12.569 1.499 11.213 1.00 0.00 C +ATOM 4057 CAC ACE A 89 -11.670 0.562 10.409 1.00 0.00 C +ATOM 4058 OAC ACE A 89 -11.474 0.764 9.204 1.00 0.00 O +ATOM 4059 H1A ACE A 89 -12.112 1.611 12.196 1.00 0.00 H +ATOM 4060 H2A ACE A 89 -13.583 1.121 11.344 1.00 0.00 H +ATOM 4061 H3A ACE A 89 -12.535 2.492 10.764 1.00 0.00 H +ATOM 1389 N HID A 90 -11.070 -0.411 11.090 1.00 0.00 N +ATOM 1390 H HID A 90 -11.247 -0.508 12.081 1.00 0.00 H +ATOM 1391 CA HID A 90 -10.182 -1.384 10.459 1.00 0.00 C +ATOM 1392 HA HID A 90 -10.500 -1.569 9.432 1.00 0.00 H +ATOM 1393 CB HID A 90 -8.738 -0.869 10.443 1.00 0.00 C +ATOM 1394 HB2 HID A 90 -8.075 -1.578 9.947 1.00 0.00 H +ATOM 1395 HB3 HID A 90 -8.765 0.052 9.875 1.00 0.00 H +ATOM 1396 CG HID A 90 -8.217 -0.552 11.833 1.00 0.00 C +ATOM 1397 ND1 HID A 90 -8.407 0.675 12.316 1.00 0.00 N +ATOM 1398 HD1 HID A 90 -8.864 1.421 11.811 1.00 0.00 H +ATOM 1399 CE1 HID A 90 -7.926 0.778 13.583 1.00 0.00 C +ATOM 1400 HE1 HID A 90 -7.949 1.655 14.210 1.00 0.00 H +ATOM 1401 NE2 HID A 90 -7.409 -0.432 13.920 1.00 0.00 N +ATOM 1402 CD2 HID A 90 -7.572 -1.281 12.857 1.00 0.00 C +ATOM 1403 HD2 HID A 90 -7.293 -2.321 12.804 1.00 0.00 H +ATOM 1404 C HID A 90 -10.268 -2.695 11.232 1.00 0.00 C +ATOM 1405 O HID A 90 -10.977 -2.784 12.236 1.00 0.00 O +ATOM 4049 N GLY A 91 -9.551 -3.709 10.763 1.00 0.00 N +ATOM 4050 CA GLY A 91 -9.567 -5.022 11.394 1.00 0.00 C +ATOM 4051 C GLY A 91 -8.148 -5.522 11.627 1.00 0.00 C +ATOM 4052 O GLY A 91 -7.187 -4.959 11.105 1.00 0.00 O +ATOM 4053 H GLY A 91 -8.974 -3.581 9.944 1.00 0.00 H +ATOM 4054 HA2 GLY A 91 -10.098 -4.975 12.345 1.00 0.00 H +ATOM 4055 HA3 GLY A 91 -10.056 -5.748 10.745 1.00 0.00 H +ATOM 1426 N HID A 92 -8.044 -6.591 12.409 1.00 0.00 N +ATOM 1427 H HID A 92 -8.884 -6.963 12.831 1.00 0.00 H +ATOM 1428 CA HID A 92 -6.790 -7.292 12.687 1.00 0.00 C +ATOM 1429 HA HID A 92 -6.023 -7.049 11.952 1.00 0.00 H +ATOM 1430 CB HID A 92 -6.286 -7.042 14.112 1.00 0.00 C +ATOM 1431 HB2 HID A 92 -7.032 -7.386 14.831 1.00 0.00 H +ATOM 1432 HB3 HID A 92 -5.376 -7.621 14.266 1.00 0.00 H +ATOM 1433 CG HID A 92 -6.006 -5.584 14.379 1.00 0.00 C +ATOM 1434 ND1 HID A 92 -4.755 -5.137 14.269 1.00 0.00 N +ATOM 1435 HD1 HID A 92 -3.955 -5.716 14.055 1.00 0.00 H +ATOM 1436 CE1 HID A 92 -4.707 -3.799 14.496 1.00 0.00 C +ATOM 1437 HE1 HID A 92 -3.816 -3.187 14.507 1.00 0.00 H +ATOM 1438 NE2 HID A 92 -5.970 -3.385 14.760 1.00 0.00 N +ATOM 1439 CD2 HID A 92 -6.799 -4.466 14.694 1.00 0.00 C +ATOM 1440 HD2 HID A 92 -7.869 -4.468 14.843 1.00 0.00 H +ATOM 1441 C HID A 92 -7.254 -8.739 12.545 1.00 0.00 C +ATOM 1442 O HID A 92 -8.341 -9.081 13.015 1.00 0.00 O +ATOM 4062 NNM NME A 93 -6.489 -9.569 11.848 1.00 0.00 N +ATOM 4063 CNM NME A 93 -6.893 -10.956 11.654 1.00 0.00 C +ATOM 4064 HNM NME A 93 -5.609 -9.260 11.461 1.00 0.00 H +ATOM 4065 H1M NME A 93 -7.498 -11.279 12.501 1.00 0.00 H +ATOM 4066 H2M NME A 93 -7.503 -11.060 10.757 1.00 0.00 H +ATOM 4067 H3M NME A 93 -6.032 -11.624 11.619 1.00 0.00 H +ATOM 4068 CMA ACE A 114 -12.775 -4.770 14.453 1.00 0.00 C +ATOM 4069 CAC ACE A 114 -12.593 -3.598 15.411 1.00 0.00 C +ATOM 4070 OAC ACE A 114 -13.017 -3.664 16.570 1.00 0.00 O +ATOM 4071 H1A ACE A 114 -12.146 -4.628 13.574 1.00 0.00 H +ATOM 4072 H2A ACE A 114 -13.814 -4.821 14.127 1.00 0.00 H +ATOM 4073 H3A ACE A 114 -12.514 -5.695 14.967 1.00 0.00 H +ATOM 1774 N HIE A 115 -11.975 -2.526 14.926 1.00 0.00 N +ATOM 1775 H HIE A 115 -11.648 -2.525 13.971 1.00 0.00 H +ATOM 1776 CA HIE A 115 -11.752 -1.333 15.731 1.00 0.00 C +ATOM 1777 HA HIE A 115 -12.185 -1.452 16.722 1.00 0.00 H +ATOM 1778 CB HIE A 115 -10.256 -1.073 15.920 1.00 0.00 C +ATOM 1779 HB2 HIE A 115 -9.787 -1.057 14.938 1.00 0.00 H +ATOM 1780 HB3 HIE A 115 -10.107 -0.100 16.382 1.00 0.00 H +ATOM 1781 CG HIE A 115 -9.583 -2.125 16.767 1.00 0.00 C +ATOM 1782 ND1 HIE A 115 -8.260 -2.236 16.697 1.00 0.00 N +ATOM 1783 CE1 HIE A 115 -7.823 -3.265 17.474 1.00 0.00 C +ATOM 1784 HE1 HIE A 115 -6.844 -3.336 17.841 1.00 0.00 H +ATOM 1785 NE2 HIE A 115 -8.907 -3.822 18.053 1.00 0.00 N +ATOM 1786 HE2 HIE A 115 -8.882 -4.529 18.770 1.00 0.00 H +ATOM 1787 CD2 HIE A 115 -10.017 -3.140 17.643 1.00 0.00 C +ATOM 1788 HD2 HIE A 115 -11.031 -3.327 17.953 1.00 0.00 H +ATOM 1789 C HIE A 115 -12.373 -0.113 15.086 1.00 0.00 C +ATOM 1790 O HIE A 115 -12.005 0.257 13.960 1.00 0.00 O +ATOM 4074 NNM NME A 116 -13.341 0.484 15.775 1.00 0.00 N +ATOM 4075 CNM NME A 116 -13.990 1.695 15.293 1.00 0.00 C +ATOM 4076 HNM NME A 116 -13.622 0.114 16.672 1.00 0.00 H +ATOM 4077 H1M NME A 116 -13.804 1.842 14.229 1.00 0.00 H +ATOM 4078 H2M NME A 116 -15.069 1.643 15.442 1.00 0.00 H +ATOM 4079 H3M NME A 116 -13.531 2.511 15.851 1.00 0.00 H +TER +HETATM 4018 ZN ZN A 262 -6.666 -1.692 15.446 1.00 0.00 ZN +HETATM 4019 C1 MNS A 862 -5.267 2.011 15.709 1.00 0.00 C +HETATM 4020 C2 MNS A 862 -4.551 1.523 14.598 1.00 0.00 C +HETATM 4021 C3 MNS A 862 -4.085 2.433 13.654 1.00 0.00 C +HETATM 4022 C4 MNS A 862 -4.327 3.804 13.810 1.00 0.00 C +HETATM 4023 C4A MNS A 862 -5.037 4.365 14.897 1.00 0.00 C +HETATM 4024 C5 MNS A 862 -5.294 5.766 15.074 1.00 0.00 C +HETATM 4025 C6 MNS A 862 -6.016 6.186 16.207 1.00 0.00 C +HETATM 4026 C7 MNS A 862 -6.491 5.276 17.166 1.00 0.00 C +HETATM 4027 C8 MNS A 862 -6.233 3.905 16.983 1.00 0.00 C +HETATM 4028 C8A MNS A 862 -5.513 3.424 15.865 1.00 0.00 C +HETATM 4029 N MNS A 862 -4.782 6.764 14.034 1.00 0.00 N +HETATM 4030 CM1 MNS A 862 -3.576 6.860 14.110 1.00 0.00 C +HETATM 4031 CM2 MNS A 862 -5.469 6.622 12.900 1.00 0.00 C +HETATM 4032 S MNS A 862 -5.860 0.929 16.897 1.00 0.00 S +HETATM 4033 O1S MNS A 862 -7.349 1.047 16.967 1.00 0.00 O +HETATM 4034 O2S MNS A 862 -5.251 1.273 18.220 1.00 0.00 O +HETATM 4035 N3S MNS A 862 -5.486 -0.470 16.524 1.00 0.00 N +HETATM 4036 HN31 MNS A 862 -5.040 -0.618 15.804 1.00 0.00 H +HETATM 4037 HM23 MNS A 862 -5.355 5.720 12.563 1.00 0.00 H +HETATM 4038 HM22 MNS A 862 -6.410 6.787 13.069 1.00 0.00 H +HETATM 4039 HM21 MNS A 862 -5.143 7.256 12.242 1.00 0.00 H +HETATM 4040 HM13 MNS A 862 -3.331 7.169 14.996 1.00 0.00 H +HETATM 4041 HM12 MNS A 862 -3.171 5.994 13.947 1.00 0.00 H +HETATM 4042 HM11 MNS A 862 -3.259 7.494 13.448 1.00 0.00 H +HETATM 4043 H8 MNS A 862 -6.558 3.272 17.642 1.00 0.00 H +HETATM 4044 H7 MNS A 862 -6.987 5.587 17.939 1.00 0.00 H +HETATM 4045 H6 MNS A 862 -6.191 7.132 16.329 1.00 0.00 H +HETATM 4046 H4 MNS A 862 -3.986 4.406 13.130 1.00 0.00 H +HETATM 4047 H3 MNS A 862 -3.589 2.116 12.883 1.00 0.00 H +HETATM 4048 H2 MNS A 862 -4.386 0.573 14.493 1.00 0.00 H +END diff --git a/examples/parmfit/ZINC_work/ZINC_metal_site.mol2 b/examples/parmfit/ZINC_work/ZINC_metal_site.mol2 new file mode 100644 index 00000000..94df1d16 --- /dev/null +++ b/examples/parmfit/ZINC_work/ZINC_metal_site.mol2 @@ -0,0 +1,180 @@ +@MOLECULE +ZINC_metal_site + 82 87 1 0 0 +SMALL +USER_CHARGES + + +@ATOM + 1 N -11.1070 -0.3749 11.1178 N 1 HID -0.415700 + 2 H -11.4037 -0.5129 12.0776 H 1 HID 0.336903 + 3 CA -10.2390 -1.3355 10.4904 CX 1 HID 0.018800 + 4 HA -10.5954 -1.5085 9.4709 H1 1 HID 0.077376 + 5 CB -8.7864 -0.8130 10.3972 CT 1 HID -0.086924 + 6 HB2 -8.1506 -1.5159 9.8577 HC 1 HID 0.077645 + 7 HB3 -8.8176 0.1091 9.8157 HC 1 HID 0.077645 + 8 CG -8.2236 -0.5772 11.7535 CC 1 HID -0.012096 + 9 ND1 -8.3772 0.6113 12.4311 NA 1 HID -0.158585 + 10 HD1 -8.8281 1.4378 12.0735 H 1 HID 0.339403 + 11 CE1 -7.8785 0.4764 13.6673 CR 1 HID -0.068232 + 12 HE1 -7.8733 1.2441 14.4217 H5 1 HID 0.160318 + 13 NE2 -7.4074 -0.7444 13.8289 Y1 1 HID 0.006764 + 14 CD2 -7.6124 -1.4117 12.6374 CV 1 HID -0.164775 + 15 HD2 -7.3136 -2.4369 12.4894 H4 1 HID 0.140254 + 16 C -10.2994 -2.6431 11.2667 C 1 HID 0.597300 + 17 O -10.9152 -2.7525 12.3173 O 1 HID -0.567900 + 18 N -8.0929 -6.5150 12.4364 N 1 HID -0.415700 + 19 H -8.9429 -7.0064 12.6797 H 1 HID 0.303943 + 20 CA -6.8790 -7.2673 12.6697 CX 1 HID 0.018800 + 21 HA -6.1507 -6.9821 11.9089 H1 1 HID 0.088391 + 22 CB -6.3165 -7.0097 14.0804 CT 1 HID 0.171197 + 23 HB2 -7.0607 -7.3541 14.8000 HC 1 HID 0.051404 + 24 HB3 -5.4230 -7.6201 14.2328 HC 1 HID 0.051404 + 25 CG -6.0119 -5.5758 14.3426 CC 1 HID -0.292200 + 26 ND1 -4.7572 -5.0244 14.2055 NA 1 HID -0.099013 + 27 HD1 -3.9210 -5.5182 13.9434 H 1 HID 0.313713 + 28 CE1 -4.8263 -3.7154 14.5111 CR 1 HID -0.045178 + 29 HE1 -3.9808 -3.0485 14.5046 H5 1 HID 0.158960 + 30 NE2 -6.0562 -3.3895 14.8353 Y2 1 HID 0.029082 + 31 CD2 -6.8062 -4.5412 14.7281 CV 1 HID -0.074426 + 32 HD2 -7.8644 -4.5491 14.9265 H4 1 HID 0.105905 + 33 C -7.2873 -8.7402 12.5728 C 1 HID 0.597300 + 34 O -8.3259 -9.0946 13.1072 O 1 HID -0.567900 + 35 N -11.9886 -2.5458 14.9908 N 1 HIE -0.415700 + 36 H -11.6975 -2.5323 14.0209 H 1 HIE 0.287017 + 37 CA -11.7101 -1.3721 15.7877 CX 1 HIE -0.058100 + 38 HA -12.1865 -1.5266 16.7564 H1 1 HIE 0.123993 + 39 CB -10.2056 -1.1464 15.9396 CT 1 HIE 0.055606 + 40 HB2 -9.7707 -1.1362 14.9378 HC 1 HIE 0.056091 + 41 HB3 -10.0138 -0.1585 16.3708 HC 1 HIE 0.056091 + 42 CG -9.5442 -2.1926 16.7744 CC 1 HIE -0.086928 + 43 ND1 -8.1735 -2.3762 16.7579 Y3 1 HIE 0.098810 + 44 CE1 -7.8993 -3.3215 17.6329 CR 1 HIE -0.065120 + 45 HE1 -6.9170 -3.6937 17.8748 H5 1 HIE 0.153208 + 46 NE2 -9.0283 -3.7665 18.2004 NA 1 HIE -0.175097 + 47 HE2 -9.0884 -4.4706 18.9156 H 1 HIE 0.336152 + 48 CD2 -10.0859 -3.0668 17.6670 CW 1 HIE -0.123252 + 49 HD2 -11.1105 -3.2721 17.9266 H4 1 HIE 0.172676 + 50 C -12.3115 -0.1577 15.0870 C 1 HIE 0.597300 + 51 O -11.9140 0.1804 13.9758 O 1 HIE -0.567900 + 52 ZN -6.7421 -1.5456 15.5613 M1 1 ZN 0.170101 + 53 C1 -5.2051 2.0188 15.6815 ca 1 MNS -0.043677 + 54 C2 -4.5177 1.5846 14.5833 ca 1 MNS -0.028025 + 55 C3 -4.0869 2.5059 13.6084 ca 1 MNS -0.197043 + 56 C4 -4.3468 3.8332 13.7642 ca 1 MNS -0.203794 + 57 C4A -5.0526 4.3216 14.8931 ca 1 MNS 0.137173 + 58 C5 -5.3194 5.7160 15.0545 ca 1 MNS 0.082785 + 59 C6 -6.0226 6.1341 16.1492 ca 1 MNS -0.053546 + 60 C7 -6.4842 5.2207 17.1177 ca 1 MNS -0.172120 + 61 C8 -6.2329 3.8868 16.9922 ca 1 MNS -0.171154 + 62 C8A -5.5051 3.4024 15.8758 ca 1 MNS 0.011416 + 63 N -4.8734 6.6919 14.1141 nh 1 MNS -0.304213 + 64 CM1 -3.4454 6.9626 14.1112 c3 1 MNS -0.056505 + 65 CM2 -5.5531 6.7084 12.8312 c3 1 MNS -0.086021 + 66 S -5.8145 0.8151 16.8458 sy 1 MNS 0.709789 + 67 O1S -7.2526 0.7419 16.5670 Y4 1 MNS -0.459576 + 68 O2S -5.3926 1.2034 18.1621 o 1 MNS -0.436420 + 69 N3S -5.2488 -0.5982 16.4078 Y5 1 MNS -0.542744 + 70 HN31 -4.4146 -0.8560 16.9150 hn 1 MNS 0.285400 + 71 HM23 -5.3803 5.8265 12.1986 h1 1 MNS 0.057797 + 72 HM22 -6.6305 6.7988 12.9865 h1 1 MNS 0.057797 + 73 HM21 -5.2200 7.5847 12.2751 h1 1 MNS 0.057797 + 74 HM13 -3.1215 7.2376 15.1169 h1 1 MNS 0.057682 + 75 HM12 -2.8151 6.1279 13.7761 h1 1 MNS 0.057682 + 76 HM11 -3.2539 7.8112 13.4547 h1 1 MNS 0.057682 + 77 H8 -6.5734 3.1992 17.7512 ha 1 MNS 0.162319 + 78 H7 -7.0370 5.5811 17.9764 ha 1 MNS 0.147882 + 79 H6 -6.2183 7.1912 16.2590 ha 1 MNS 0.100640 + 80 H4 -4.0073 4.5296 13.0143 ha 1 MNS 0.190444 + 81 H3 -3.5456 2.1571 12.7384 ha 1 MNS 0.141049 + 82 H2 -4.3105 0.5306 14.4622 ha 1 MNS 0.070677 +@BOND + 1 1 2 1 + 2 1 3 1 + 3 3 4 1 + 4 3 5 1 + 5 3 16 1 + 6 5 6 1 + 7 5 7 1 + 8 5 8 1 + 9 8 9 1 + 10 8 14 1 + 11 9 10 1 + 12 9 11 1 + 13 11 12 1 + 14 11 13 1 + 15 13 14 1 + 16 13 52 1 + 17 14 15 1 + 18 16 17 1 + 19 18 19 1 + 20 18 20 1 + 21 20 21 1 + 22 20 22 1 + 23 20 33 1 + 24 22 23 1 + 25 22 24 1 + 26 22 25 1 + 27 25 26 1 + 28 25 31 1 + 29 26 27 1 + 30 26 28 1 + 31 28 29 1 + 32 28 30 1 + 33 30 31 1 + 34 30 52 1 + 35 31 32 1 + 36 33 34 1 + 37 35 36 1 + 38 35 37 1 + 39 37 38 1 + 40 37 39 1 + 41 37 50 1 + 42 39 40 1 + 43 39 41 1 + 44 39 42 1 + 45 42 43 1 + 46 42 48 1 + 47 43 44 1 + 48 43 52 1 + 49 44 45 1 + 50 44 46 1 + 51 46 47 1 + 52 46 48 1 + 53 48 49 1 + 54 50 51 1 + 55 52 67 1 + 56 52 69 1 + 57 53 54 1 + 58 53 62 1 + 59 53 66 1 + 60 54 55 1 + 61 54 82 1 + 62 55 56 1 + 63 55 81 1 + 64 56 57 1 + 65 56 80 1 + 66 57 58 1 + 67 57 62 1 + 68 58 59 1 + 69 58 63 1 + 70 59 60 1 + 71 59 79 1 + 72 60 61 1 + 73 60 78 1 + 74 61 62 1 + 75 61 77 1 + 76 63 64 1 + 77 63 65 1 + 78 64 74 1 + 79 64 75 1 + 80 64 76 1 + 81 65 71 1 + 82 65 72 1 + 83 65 73 1 + 84 66 67 1 + 85 66 68 1 + 86 66 69 1 + 87 69 70 1 +@SUBSTRUCTURE + 1 ZINC_metal_site 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/parmfit/ZINC_work/ZINC_metal_site_opt.pdb b/examples/parmfit/ZINC_work/ZINC_metal_site_opt.pdb new file mode 100644 index 00000000..f672cbff --- /dev/null +++ b/examples/parmfit/ZINC_work/ZINC_metal_site_opt.pdb @@ -0,0 +1,84 @@ +ATOM 1389 N HID A 90 -11.107 -0.375 11.118 1.00 0.00 N +ATOM 1390 H HID A 90 -11.404 -0.513 12.078 1.00 0.00 H +ATOM 1391 CA HID A 90 -10.239 -1.336 10.490 1.00 0.00 C +ATOM 1392 HA HID A 90 -10.595 -1.508 9.471 1.00 0.00 H +ATOM 1393 CB HID A 90 -8.786 -0.813 10.397 1.00 0.00 C +ATOM 1394 HB2 HID A 90 -8.151 -1.516 9.858 1.00 0.00 H +ATOM 1395 HB3 HID A 90 -8.818 0.109 9.816 1.00 0.00 H +ATOM 1396 CG HID A 90 -8.224 -0.577 11.753 1.00 0.00 C +ATOM 1397 ND1 HID A 90 -8.377 0.611 12.431 1.00 0.00 N +ATOM 1398 HD1 HID A 90 -8.828 1.438 12.073 1.00 0.00 H +ATOM 1399 CE1 HID A 90 -7.878 0.476 13.667 1.00 0.00 C +ATOM 1400 HE1 HID A 90 -7.873 1.244 14.422 1.00 0.00 H +ATOM 1401 NE2 HID A 90 -7.407 -0.744 13.829 1.00 0.00 N +ATOM 1402 CD2 HID A 90 -7.612 -1.412 12.637 1.00 0.00 C +ATOM 1403 HD2 HID A 90 -7.314 -2.437 12.489 1.00 0.00 H +ATOM 1404 C HID A 90 -10.299 -2.643 11.267 1.00 0.00 C +ATOM 1405 O HID A 90 -10.915 -2.752 12.317 1.00 0.00 O +ATOM 1426 N HID A 92 -8.093 -6.515 12.436 1.00 0.00 N +ATOM 1427 H HID A 92 -8.943 -7.006 12.680 1.00 0.00 H +ATOM 1428 CA HID A 92 -6.879 -7.267 12.670 1.00 0.00 C +ATOM 1429 HA HID A 92 -6.151 -6.982 11.909 1.00 0.00 H +ATOM 1430 CB HID A 92 -6.316 -7.010 14.080 1.00 0.00 C +ATOM 1431 HB2 HID A 92 -7.061 -7.354 14.800 1.00 0.00 H +ATOM 1432 HB3 HID A 92 -5.423 -7.620 14.233 1.00 0.00 H +ATOM 1433 CG HID A 92 -6.012 -5.576 14.343 1.00 0.00 C +ATOM 1434 ND1 HID A 92 -4.757 -5.024 14.205 1.00 0.00 N +ATOM 1435 HD1 HID A 92 -3.921 -5.518 13.943 1.00 0.00 H +ATOM 1436 CE1 HID A 92 -4.826 -3.715 14.511 1.00 0.00 C +ATOM 1437 HE1 HID A 92 -3.981 -3.048 14.505 1.00 0.00 H +ATOM 1438 NE2 HID A 92 -6.056 -3.390 14.835 1.00 0.00 N +ATOM 1439 CD2 HID A 92 -6.806 -4.541 14.728 1.00 0.00 C +ATOM 1440 HD2 HID A 92 -7.864 -4.549 14.927 1.00 0.00 H +ATOM 1441 C HID A 92 -7.287 -8.740 12.573 1.00 0.00 C +ATOM 1442 O HID A 92 -8.326 -9.095 13.107 1.00 0.00 O +ATOM 1774 N HIE A 115 -11.989 -2.546 14.991 1.00 0.00 N +ATOM 1775 H HIE A 115 -11.698 -2.532 14.021 1.00 0.00 H +ATOM 1776 CA HIE A 115 -11.710 -1.372 15.788 1.00 0.00 C +ATOM 1777 HA HIE A 115 -12.186 -1.527 16.756 1.00 0.00 H +ATOM 1778 CB HIE A 115 -10.206 -1.146 15.940 1.00 0.00 C +ATOM 1779 HB2 HIE A 115 -9.771 -1.136 14.938 1.00 0.00 H +ATOM 1780 HB3 HIE A 115 -10.014 -0.158 16.371 1.00 0.00 H +ATOM 1781 CG HIE A 115 -9.544 -2.193 16.774 1.00 0.00 C +ATOM 1782 ND1 HIE A 115 -8.173 -2.376 16.758 1.00 0.00 N +ATOM 1783 CE1 HIE A 115 -7.899 -3.322 17.633 1.00 0.00 C +ATOM 1784 HE1 HIE A 115 -6.917 -3.694 17.875 1.00 0.00 H +ATOM 1785 NE2 HIE A 115 -9.028 -3.767 18.200 1.00 0.00 N +ATOM 1786 HE2 HIE A 115 -9.088 -4.471 18.916 1.00 0.00 H +ATOM 1787 CD2 HIE A 115 -10.086 -3.067 17.667 1.00 0.00 C +ATOM 1788 HD2 HIE A 115 -11.111 -3.272 17.927 1.00 0.00 H +ATOM 1789 C HIE A 115 -12.311 -0.158 15.087 1.00 0.00 C +ATOM 1790 O HIE A 115 -11.914 0.180 13.976 1.00 0.00 O +TER +HETATM 4018 ZN ZN A 262 -6.742 -1.546 15.561 1.00 0.00 ZN +HETATM 4019 C1 MNS A 862 -5.205 2.019 15.682 1.00 0.00 C +HETATM 4020 C2 MNS A 862 -4.518 1.585 14.583 1.00 0.00 C +HETATM 4021 C3 MNS A 862 -4.087 2.506 13.608 1.00 0.00 C +HETATM 4022 C4 MNS A 862 -4.347 3.833 13.764 1.00 0.00 C +HETATM 4023 C4A MNS A 862 -5.053 4.322 14.893 1.00 0.00 C +HETATM 4024 C5 MNS A 862 -5.319 5.716 15.054 1.00 0.00 C +HETATM 4025 C6 MNS A 862 -6.023 6.134 16.149 1.00 0.00 C +HETATM 4026 C7 MNS A 862 -6.484 5.221 17.118 1.00 0.00 C +HETATM 4027 C8 MNS A 862 -6.233 3.887 16.992 1.00 0.00 C +HETATM 4028 C8A MNS A 862 -5.505 3.402 15.876 1.00 0.00 C +HETATM 4029 N MNS A 862 -4.873 6.692 14.114 1.00 0.00 N +HETATM 4030 CM1 MNS A 862 -3.445 6.963 14.111 1.00 0.00 C +HETATM 4031 CM2 MNS A 862 -5.553 6.708 12.831 1.00 0.00 C +HETATM 4032 S MNS A 862 -5.814 0.815 16.846 1.00 0.00 S +HETATM 4033 O1S MNS A 862 -7.253 0.742 16.567 1.00 0.00 O +HETATM 4034 O2S MNS A 862 -5.393 1.203 18.162 1.00 0.00 O +HETATM 4035 N3S MNS A 862 -5.249 -0.598 16.408 1.00 0.00 N +HETATM 4036 HN31 MNS A 862 -4.415 -0.856 16.915 1.00 0.00 H +HETATM 4037 HM23 MNS A 862 -5.380 5.826 12.199 1.00 0.00 H +HETATM 4038 HM22 MNS A 862 -6.631 6.799 12.987 1.00 0.00 H +HETATM 4039 HM21 MNS A 862 -5.220 7.585 12.275 1.00 0.00 H +HETATM 4040 HM13 MNS A 862 -3.121 7.238 15.117 1.00 0.00 H +HETATM 4041 HM12 MNS A 862 -2.815 6.128 13.776 1.00 0.00 H +HETATM 4042 HM11 MNS A 862 -3.254 7.811 13.455 1.00 0.00 H +HETATM 4043 H8 MNS A 862 -6.573 3.199 17.751 1.00 0.00 H +HETATM 4044 H7 MNS A 862 -7.037 5.581 17.976 1.00 0.00 H +HETATM 4045 H6 MNS A 862 -6.218 7.191 16.259 1.00 0.00 H +HETATM 4046 H4 MNS A 862 -4.007 4.530 13.014 1.00 0.00 H +HETATM 4047 H3 MNS A 862 -3.546 2.157 12.738 1.00 0.00 H +HETATM 4048 H2 MNS A 862 -4.310 0.531 14.462 1.00 0.00 H +END diff --git a/examples/parmfit/ZINC_work/ZINC_metal_tleap.in b/examples/parmfit/ZINC_work/ZINC_metal_tleap.in new file mode 100644 index 00000000..e7d7bc3d --- /dev/null +++ b/examples/parmfit/ZINC_work/ZINC_metal_tleap.in @@ -0,0 +1,38 @@ +source leaprc.protein.ff14SB +source leaprc.gaff2 +source leaprc.water.tip3p +addAtomTypes { + { "Y1" "N" "sp3" } + { "Y2" "N" "sp3" } + { "Y3" "N" "sp3" } + { "M1" "Zn" "sp3" } + { "Y4" "O" "sp3" } + { "Y5" "N" "sp3" } +} +HD1 = loadmol2 HD1.mol2 +HD2 = loadmol2 HD2.mol2 +HE1 = loadmol2 HE1.mol2 +ZN1 = loadmol2 ZN1.mol2 +MS1 = loadmol2 MS1.mol2 +loadamberparams frcmod.ions234lm_126_tip3p +loadamberparams ZINC_metal.frcmod +mol = loadpdb ZINC_metal_tleap.pdb +bond mol.257.N3S mol.256.ZN +bond mol.257.O1S mol.256.ZN +bond mol.90.NE2 mol.256.ZN +bond mol.92.NE2 mol.256.ZN +bond mol.115.ND1 mol.256.ZN +bond mol.89.C mol.90.N +bond mol.90.C mol.91.N +bond mol.91.C mol.92.N +bond mol.92.C mol.93.N +bond mol.114.C mol.115.N +bond mol.115.C mol.116.N +savepdb mol ZINC_metal_tleap_dry.pdb +saveamberparm mol ZINC_metal_tleap_dry.prmtop ZINC_metal_tleap_dry.inpcrd +solvatebox mol TIP3PBOX 10.0 +addions mol Na+ 0 +addions mol Cl- 0 +savepdb mol ZINC_metal_tleap_solvated.pdb +saveamberparm mol ZINC_metal_tleap_solvated.prmtop ZINC_metal_tleap_solvated.inpcrd +quit diff --git a/examples/parmfit/ZINC_work/ZINC_metal_tleap.pdb b/examples/parmfit/ZINC_work/ZINC_metal_tleap.pdb new file mode 100644 index 00000000..25b4d905 --- /dev/null +++ b/examples/parmfit/ZINC_work/ZINC_metal_tleap.pdb @@ -0,0 +1,4050 @@ +ATOM 1 N TRP A 1 8.305 -0.472 10.466 1.00 0.00 N +ATOM 2 H1 TRP A 1 8.931 0.138 10.972 1.00 0.00 H +ATOM 3 H2 TRP A 1 7.539 0.069 10.090 1.00 0.00 H +ATOM 4 H3 TRP A 1 8.802 -0.913 9.705 1.00 0.00 H +ATOM 5 CA TRP A 1 7.763 -1.519 11.387 1.00 0.00 C +ATOM 6 HA TRP A 1 8.581 -2.147 11.740 1.00 0.00 H +ATOM 7 CB TRP A 1 7.059 -0.886 12.600 1.00 0.00 C +ATOM 8 HB2 TRP A 1 6.773 -1.678 13.286 1.00 0.00 H +ATOM 9 HB3 TRP A 1 7.766 -0.241 13.123 1.00 0.00 H +ATOM 10 CG TRP A 1 5.829 -0.087 12.255 1.00 0.00 C +ATOM 11 CD1 TRP A 1 5.779 1.235 11.944 1.00 0.00 C +ATOM 12 HD1 TRP A 1 6.629 1.904 11.943 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.489 1.610 11.669 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.207 2.551 11.431 1.00 0.00 H +ATOM 15 CE2 TRP A 1 3.667 0.522 11.802 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 2.282 0.407 11.628 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 1.679 1.259 11.349 1.00 0.00 H +ATOM 18 CH2 TRP A 1 1.718 -0.825 11.833 1.00 0.00 C +ATOM 19 HH2 TRP A 1 0.651 -0.945 11.715 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 2.497 -1.936 12.204 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 2.024 -2.885 12.376 1.00 0.00 H +ATOM 22 CE3 TRP A 1 3.876 -1.821 12.377 1.00 0.00 C +ATOM 23 HE3 TRP A 1 4.458 -2.673 12.689 1.00 0.00 H +ATOM 24 CD2 TRP A 1 4.477 -0.571 12.173 1.00 0.00 C +ATOM 25 C TRP A 1 6.775 -2.371 10.620 1.00 0.00 C +ATOM 26 O TRP A 1 6.242 -1.936 9.593 1.00 0.00 O +ATOM 27 N GLY A 2 6.532 -3.572 11.125 1.00 0.00 N +ATOM 28 H GLY A 2 6.983 -3.876 11.977 1.00 0.00 H +ATOM 29 CA GLY A 2 5.591 -4.472 10.494 1.00 0.00 C +ATOM 30 HA2 GLY A 2 4.685 -3.937 10.204 1.00 0.00 H +ATOM 31 HA3 GLY A 2 6.045 -4.910 9.605 1.00 0.00 H +ATOM 32 C GLY A 2 5.218 -5.564 11.470 1.00 0.00 C +ATOM 33 O GLY A 2 5.250 -5.359 12.686 1.00 0.00 O +ATOM 34 N TYR A 3 4.884 -6.732 10.942 1.00 0.00 N +ATOM 35 H TYR A 3 4.865 -6.851 9.940 1.00 0.00 H +ATOM 36 CA TYR A 3 4.510 -7.867 11.774 1.00 0.00 C +ATOM 37 HA TYR A 3 4.643 -7.630 12.827 1.00 0.00 H +ATOM 38 CB TYR A 3 3.031 -8.207 11.564 1.00 0.00 C +ATOM 39 HB2 TYR A 3 2.844 -8.397 10.506 1.00 0.00 H +ATOM 40 HB3 TYR A 3 2.781 -9.115 12.113 1.00 0.00 H +ATOM 41 CG TYR A 3 2.126 -7.111 12.054 1.00 0.00 C +ATOM 42 CD1 TYR A 3 1.759 -7.041 13.399 1.00 0.00 C +ATOM 43 HD1 TYR A 3 2.107 -7.799 14.087 1.00 0.00 H +ATOM 44 CE1 TYR A 3 0.957 -6.009 13.875 1.00 0.00 C +ATOM 45 HE1 TYR A 3 0.670 -5.985 14.916 1.00 0.00 H +ATOM 46 CZ TYR A 3 0.512 -5.039 12.998 1.00 0.00 C +ATOM 47 OH TYR A 3 -0.315 -4.044 13.459 1.00 0.00 O +ATOM 48 HH TYR A 3 -0.519 -4.134 14.393 1.00 0.00 H +ATOM 49 CE2 TYR A 3 0.867 -5.088 11.650 1.00 0.00 C +ATOM 50 HE2 TYR A 3 0.497 -4.342 10.966 1.00 0.00 H +ATOM 51 CD2 TYR A 3 1.670 -6.123 11.191 1.00 0.00 C +ATOM 52 HD2 TYR A 3 1.941 -6.158 10.146 1.00 0.00 H +ATOM 53 C TYR A 3 5.390 -9.077 11.496 1.00 0.00 C +ATOM 54 O TYR A 3 5.067 -10.192 11.893 1.00 0.00 O +ATOM 55 N GLY A 4 6.518 -8.845 10.834 1.00 0.00 N +ATOM 56 H GLY A 4 6.775 -7.908 10.560 1.00 0.00 H +ATOM 57 CA GLY A 4 7.420 -9.932 10.524 1.00 0.00 C +ATOM 58 HA2 GLY A 4 6.860 -10.846 10.319 1.00 0.00 H +ATOM 59 HA3 GLY A 4 7.971 -9.675 9.619 1.00 0.00 H +ATOM 60 C GLY A 4 8.416 -10.192 11.633 1.00 0.00 C +ATOM 61 O GLY A 4 8.483 -9.456 12.617 1.00 0.00 O +ATOM 62 N LYS A 5 9.232 -11.223 11.431 1.00 0.00 N +ATOM 63 H LYS A 5 9.114 -11.775 10.594 1.00 0.00 H +ATOM 64 CA LYS A 5 10.265 -11.644 12.375 1.00 0.00 C +ATOM 65 HA LYS A 5 9.786 -11.908 13.320 1.00 0.00 H +ATOM 66 CB LYS A 5 10.968 -12.890 11.816 1.00 0.00 C +ATOM 67 HB2 LYS A 5 10.297 -13.747 11.889 1.00 0.00 H +ATOM 68 HB3 LYS A 5 11.150 -12.714 10.754 1.00 0.00 H +ATOM 69 CG LYS A 5 12.326 -13.238 12.426 1.00 0.00 C +ATOM 70 HG2 LYS A 5 12.817 -13.919 11.729 1.00 0.00 H +ATOM 71 HG3 LYS A 5 12.983 -12.374 12.518 1.00 0.00 H +ATOM 72 CD LYS A 5 12.214 -13.971 13.753 1.00 0.00 C +ATOM 73 HD2 LYS A 5 11.765 -13.309 14.496 1.00 0.00 H +ATOM 74 HD3 LYS A 5 11.578 -14.849 13.629 1.00 0.00 H +ATOM 75 CE LYS A 5 13.598 -14.421 14.241 1.00 0.00 C +ATOM 76 HE2 LYS A 5 14.058 -15.035 13.465 1.00 0.00 H +ATOM 77 HE3 LYS A 5 14.218 -13.535 14.388 1.00 0.00 H +ATOM 78 NZ LYS A 5 13.554 -15.206 15.521 1.00 0.00 N +ATOM 79 HZ1 LYS A 5 14.491 -15.455 15.805 1.00 0.00 H +ATOM 80 HZ2 LYS A 5 13.122 -14.651 16.247 1.00 0.00 H +ATOM 81 HZ3 LYS A 5 13.012 -16.048 15.386 1.00 0.00 H +ATOM 82 C LYS A 5 11.292 -10.555 12.672 1.00 0.00 C +ATOM 83 O LYS A 5 11.747 -10.406 13.806 1.00 0.00 O +ATOM 84 N HIE A 6 11.637 -9.770 11.663 1.00 0.00 N +ATOM 85 H HIE A 6 11.240 -9.912 10.746 1.00 0.00 H +ATOM 86 CA HIE A 6 12.637 -8.732 11.851 1.00 0.00 C +ATOM 87 HA HIE A 6 13.256 -8.991 12.710 1.00 0.00 H +ATOM 88 CB HIE A 6 13.605 -8.727 10.664 1.00 0.00 C +ATOM 89 HB2 HIE A 6 13.044 -8.582 9.739 1.00 0.00 H +ATOM 90 HB3 HIE A 6 14.296 -7.889 10.769 1.00 0.00 H +ATOM 91 CG HIE A 6 14.423 -9.976 10.565 1.00 0.00 C +ATOM 92 ND1 HIE A 6 14.101 -11.013 9.716 1.00 0.00 N +ATOM 93 CE1 HIE A 6 14.950 -12.008 9.896 1.00 0.00 C +ATOM 94 HE1 HIE A 6 14.940 -12.948 9.364 1.00 0.00 H +ATOM 95 NE2 HIE A 6 15.817 -11.651 10.827 1.00 0.00 N +ATOM 96 HE2 HIE A 6 16.587 -12.216 11.156 1.00 0.00 H +ATOM 97 CD2 HIE A 6 15.512 -10.383 11.259 1.00 0.00 C +ATOM 98 HD2 HIE A 6 16.025 -9.822 12.027 1.00 0.00 H +ATOM 99 C HIE A 6 12.127 -7.329 12.149 1.00 0.00 C +ATOM 100 O HIE A 6 12.890 -6.483 12.608 1.00 0.00 O +ATOM 101 N ASN A 7 10.831 -7.102 11.968 1.00 0.00 N +ATOM 102 H ASN A 7 10.223 -7.835 11.629 1.00 0.00 H +ATOM 103 CA ASN A 7 10.259 -5.783 12.212 1.00 0.00 C +ATOM 104 HA ASN A 7 10.946 -5.170 12.796 1.00 0.00 H +ATOM 105 CB ASN A 7 10.007 -5.085 10.877 1.00 0.00 C +ATOM 106 HB2 ASN A 7 9.634 -4.076 11.051 1.00 0.00 H +ATOM 107 HB3 ASN A 7 10.954 -4.994 10.343 1.00 0.00 H +ATOM 108 CG ASN A 7 9.022 -5.842 9.992 1.00 0.00 C +ATOM 109 OD1 ASN A 7 8.570 -6.940 10.329 1.00 0.00 O +ATOM 110 ND2 ASN A 7 8.699 -5.263 8.845 1.00 0.00 N +ATOM 111 HD21 ASN A 7 9.163 -4.405 8.554 1.00 0.00 H +ATOM 112 HD22 ASN A 7 8.036 -5.742 8.246 1.00 0.00 H +ATOM 113 C ASN A 7 8.950 -5.841 13.003 1.00 0.00 C +ATOM 114 O ASN A 7 8.216 -4.849 13.066 1.00 0.00 O +ATOM 115 N GLY A 8 8.663 -7.002 13.587 1.00 0.00 N +ATOM 116 H GLY A 8 9.282 -7.794 13.487 1.00 0.00 H +ATOM 117 CA GLY A 8 7.440 -7.189 14.350 1.00 0.00 C +ATOM 118 HA2 GLY A 8 6.596 -6.928 13.727 1.00 0.00 H +ATOM 119 HA3 GLY A 8 7.351 -8.256 14.557 1.00 0.00 H +ATOM 120 C GLY A 8 7.336 -6.469 15.687 1.00 0.00 C +ATOM 121 O GLY A 8 8.271 -5.773 16.101 1.00 0.00 O +ATOM 122 N PRO A 9 6.222 -6.680 16.418 1.00 0.00 N +ATOM 123 CD PRO A 9 5.136 -7.598 16.019 1.00 0.00 C +ATOM 124 HD2 PRO A 9 5.432 -8.632 16.201 1.00 0.00 H +ATOM 125 HD3 PRO A 9 4.833 -7.452 14.984 1.00 0.00 H +ATOM 126 CG PRO A 9 4.004 -7.193 16.947 1.00 0.00 C +ATOM 127 HG2 PRO A 9 3.283 -8.001 17.065 1.00 0.00 H +ATOM 128 HG3 PRO A 9 3.511 -6.293 16.579 1.00 0.00 H +ATOM 129 CB PRO A 9 4.729 -6.912 18.206 1.00 0.00 C +ATOM 130 HB2 PRO A 9 5.064 -7.848 18.659 1.00 0.00 H +ATOM 131 HB3 PRO A 9 4.118 -6.349 18.909 1.00 0.00 H +ATOM 132 CA PRO A 9 5.923 -6.082 17.724 1.00 0.00 C +ATOM 133 HA PRO A 9 5.599 -5.062 17.582 1.00 0.00 H +ATOM 134 C PRO A 9 7.072 -6.102 18.730 1.00 0.00 C +ATOM 135 O PRO A 9 7.257 -5.145 19.467 1.00 0.00 O +ATOM 136 N GLU A 10 7.871 -7.167 18.721 1.00 0.00 N +ATOM 137 H GLU A 10 7.676 -7.938 18.095 1.00 0.00 H +ATOM 138 CA GLU A 10 8.993 -7.296 19.652 1.00 0.00 C +ATOM 139 HA GLU A 10 8.623 -7.043 20.646 1.00 0.00 H +ATOM 140 CB GLU A 10 9.485 -8.750 19.718 1.00 0.00 C +ATOM 141 HB2 GLU A 10 10.236 -8.804 20.507 1.00 0.00 H +ATOM 142 HB3 GLU A 10 8.666 -9.399 20.030 1.00 0.00 H +ATOM 143 CG GLU A 10 10.128 -9.293 18.438 1.00 0.00 C +ATOM 144 HG2 GLU A 10 10.836 -8.566 18.042 1.00 0.00 H +ATOM 145 HG3 GLU A 10 10.699 -10.183 18.706 1.00 0.00 H +ATOM 146 CD GLU A 10 9.135 -9.703 17.350 1.00 0.00 C +ATOM 147 OE1 GLU A 10 7.924 -9.845 17.632 1.00 0.00 O +ATOM 148 OE2 GLU A 10 9.582 -9.902 16.200 1.00 0.00 O +ATOM 149 C GLU A 10 10.158 -6.349 19.355 1.00 0.00 C +ATOM 150 O GLU A 10 11.060 -6.192 20.173 1.00 0.00 O +ATOM 151 N HIE A 11 10.121 -5.700 18.196 1.00 0.00 N +ATOM 152 H HIE A 11 9.362 -5.872 17.555 1.00 0.00 H +ATOM 153 CA HIE A 11 11.173 -4.772 17.802 1.00 0.00 C +ATOM 154 HA HIE A 11 12.058 -4.907 18.423 1.00 0.00 H +ATOM 155 CB HIE A 11 11.579 -5.013 16.338 1.00 0.00 C +ATOM 156 HB2 HIE A 11 10.702 -4.928 15.696 1.00 0.00 H +ATOM 157 HB3 HIE A 11 12.276 -4.232 16.032 1.00 0.00 H +ATOM 158 CG HIE A 11 12.237 -6.334 16.082 1.00 0.00 C +ATOM 159 ND1 HIE A 11 13.603 -6.515 16.164 1.00 0.00 N +ATOM 160 CE1 HIE A 11 13.902 -7.755 15.821 1.00 0.00 C +ATOM 161 HE1 HIE A 11 14.895 -8.181 15.784 1.00 0.00 H +ATOM 162 NE2 HIE A 11 12.780 -8.386 15.523 1.00 0.00 N +ATOM 163 HE2 HIE A 11 12.700 -9.347 15.217 1.00 0.00 H +ATOM 164 CD2 HIE A 11 11.724 -7.521 15.680 1.00 0.00 C +ATOM 165 HD2 HIE A 11 10.683 -7.733 15.485 1.00 0.00 H +ATOM 166 C HIE A 11 10.729 -3.311 17.916 1.00 0.00 C +ATOM 167 O HIE A 11 11.570 -2.400 17.935 1.00 0.00 O +ATOM 168 N TRP A 12 9.416 -3.090 17.995 1.00 0.00 N +ATOM 169 H TRP A 12 8.774 -3.871 17.984 1.00 0.00 H +ATOM 170 CA TRP A 12 8.854 -1.739 18.038 1.00 0.00 C +ATOM 171 HA TRP A 12 9.038 -1.294 17.059 1.00 0.00 H +ATOM 172 CB TRP A 12 7.333 -1.790 18.228 1.00 0.00 C +ATOM 173 HB2 TRP A 12 7.104 -2.327 19.149 1.00 0.00 H +ATOM 174 HB3 TRP A 12 6.960 -0.770 18.336 1.00 0.00 H +ATOM 175 CG TRP A 12 6.577 -2.422 17.095 1.00 0.00 C +ATOM 176 CD1 TRP A 12 7.085 -2.864 15.901 1.00 0.00 C +ATOM 177 HD1 TRP A 12 8.121 -2.816 15.600 1.00 0.00 H +ATOM 178 NE1 TRP A 12 6.082 -3.405 15.134 1.00 0.00 N +ATOM 179 HE1 TRP A 12 6.229 -3.858 14.242 1.00 0.00 H +ATOM 180 CE2 TRP A 12 4.898 -3.316 15.817 1.00 0.00 C +ATOM 181 CZ2 TRP A 12 3.607 -3.726 15.451 1.00 0.00 C +ATOM 182 HZ2 TRP A 12 3.414 -4.187 14.493 1.00 0.00 H +ATOM 183 CH2 TRP A 12 2.591 -3.509 16.355 1.00 0.00 C +ATOM 184 HH2 TRP A 12 1.587 -3.826 16.113 1.00 0.00 H +ATOM 185 CZ3 TRP A 12 2.834 -2.899 17.602 1.00 0.00 C +ATOM 186 HZ3 TRP A 12 2.025 -2.757 18.292 1.00 0.00 H +ATOM 187 CE3 TRP A 12 4.116 -2.493 17.965 1.00 0.00 C +ATOM 188 HE3 TRP A 12 4.298 -2.031 18.922 1.00 0.00 H +ATOM 189 CD2 TRP A 12 5.172 -2.701 17.061 1.00 0.00 C +ATOM 190 C TRP A 12 9.439 -0.757 19.043 1.00 0.00 C +ATOM 191 O TRP A 12 9.568 0.430 18.750 1.00 0.00 O +ATOM 192 N HIE A 13 9.808 -1.252 20.216 1.00 0.00 N +ATOM 193 H HIE A 13 9.696 -2.237 20.403 1.00 0.00 H +ATOM 194 CA HIE A 13 10.343 -0.394 21.267 1.00 0.00 C +ATOM 195 HA HIE A 13 9.566 0.309 21.539 1.00 0.00 H +ATOM 196 CB HIE A 13 10.671 -1.212 22.520 1.00 0.00 C +ATOM 197 HB2 HIE A 13 10.878 -0.522 23.339 1.00 0.00 H +ATOM 198 HB3 HIE A 13 9.800 -1.805 22.801 1.00 0.00 H +ATOM 199 CG HIE A 13 11.843 -2.131 22.355 1.00 0.00 C +ATOM 200 ND1 HIE A 13 13.093 -1.842 22.860 1.00 0.00 N +ATOM 201 CE1 HIE A 13 13.922 -2.829 22.570 1.00 0.00 C +ATOM 202 HE1 HIE A 13 14.969 -2.873 22.837 1.00 0.00 H +ATOM 203 NE2 HIE A 13 13.255 -3.747 21.893 1.00 0.00 N +ATOM 204 HE2 HIE A 13 13.639 -4.613 21.543 1.00 0.00 H +ATOM 205 CD2 HIE A 13 11.953 -3.335 21.744 1.00 0.00 C +ATOM 206 HD2 HIE A 13 11.163 -3.865 21.233 1.00 0.00 H +ATOM 207 C HIE A 13 11.570 0.409 20.846 1.00 0.00 C +ATOM 208 O HIE A 13 11.810 1.495 21.375 1.00 0.00 O +ATOM 209 N LYS A 14 12.356 -0.139 19.920 1.00 0.00 N +ATOM 210 H LYS A 14 12.115 -1.032 19.514 1.00 0.00 H +ATOM 211 CA LYS A 14 13.566 0.536 19.456 1.00 0.00 C +ATOM 212 HA LYS A 14 14.184 0.758 20.328 1.00 0.00 H +ATOM 213 CB LYS A 14 14.370 -0.379 18.535 1.00 0.00 C +ATOM 214 HB2 LYS A 14 13.713 -0.755 17.751 1.00 0.00 H +ATOM 215 HB3 LYS A 14 15.156 0.210 18.059 1.00 0.00 H +ATOM 216 CG LYS A 14 15.030 -1.531 19.283 1.00 0.00 C +ATOM 217 HG2 LYS A 14 15.756 -1.120 19.986 1.00 0.00 H +ATOM 218 HG3 LYS A 14 14.277 -2.078 19.849 1.00 0.00 H +ATOM 219 CD LYS A 14 15.740 -2.502 18.359 1.00 0.00 C +ATOM 220 HD2 LYS A 14 16.398 -1.952 17.684 1.00 0.00 H +ATOM 221 HD3 LYS A 14 16.346 -3.177 18.965 1.00 0.00 H +ATOM 222 CE LYS A 14 14.752 -3.318 17.565 1.00 0.00 C +ATOM 223 HE2 LYS A 14 14.107 -3.867 18.253 1.00 0.00 H +ATOM 224 HE3 LYS A 14 14.131 -2.651 16.966 1.00 0.00 H +ATOM 225 NZ LYS A 14 15.441 -4.276 16.665 1.00 0.00 N +ATOM 226 HZ1 LYS A 14 14.751 -4.815 16.158 1.00 0.00 H +ATOM 227 HZ2 LYS A 14 16.017 -3.772 16.006 1.00 0.00 H +ATOM 228 HZ3 LYS A 14 16.015 -4.905 17.207 1.00 0.00 H +ATOM 229 C LYS A 14 13.253 1.871 18.793 1.00 0.00 C +ATOM 230 O LYS A 14 13.939 2.860 19.032 1.00 0.00 O +ATOM 231 N ASP A 15 12.192 1.912 17.997 1.00 0.00 N +ATOM 232 H ASP A 15 11.640 1.083 17.833 1.00 0.00 H +ATOM 233 CA ASP A 15 11.806 3.156 17.349 1.00 0.00 C +ATOM 234 HA ASP A 15 12.670 3.816 17.256 1.00 0.00 H +ATOM 235 CB ASP A 15 11.282 2.898 15.936 1.00 0.00 C +ATOM 236 HB2 ASP A 15 10.644 2.012 15.934 1.00 0.00 H +ATOM 237 HB3 ASP A 15 10.671 3.746 15.622 1.00 0.00 H +ATOM 238 CG ASP A 15 12.399 2.749 14.915 1.00 0.00 C +ATOM 239 OD1 ASP A 15 13.195 3.698 14.746 1.00 0.00 O +ATOM 240 OD2 ASP A 15 12.471 1.684 14.270 1.00 0.00 O +ATOM 241 C ASP A 15 10.762 3.917 18.158 1.00 0.00 C +ATOM 242 O ASP A 15 10.674 5.141 18.064 1.00 0.00 O +ATOM 243 N PHE A 16 9.976 3.192 18.952 1.00 0.00 N +ATOM 244 H PHE A 16 10.105 2.193 19.002 1.00 0.00 H +ATOM 245 CA PHE A 16 8.925 3.799 19.769 1.00 0.00 C +ATOM 246 HA PHE A 16 9.010 4.885 19.759 1.00 0.00 H +ATOM 247 CB PHE A 16 7.549 3.475 19.175 1.00 0.00 C +ATOM 248 HB2 PHE A 16 7.352 2.407 19.279 1.00 0.00 H +ATOM 249 HB3 PHE A 16 6.783 4.010 19.738 1.00 0.00 H +ATOM 250 CG PHE A 16 7.426 3.827 17.713 1.00 0.00 C +ATOM 251 CD1 PHE A 16 7.097 5.122 17.319 1.00 0.00 C +ATOM 252 HD1 PHE A 16 6.920 5.881 18.069 1.00 0.00 H +ATOM 253 CE1 PHE A 16 7.027 5.464 15.963 1.00 0.00 C +ATOM 254 HE1 PHE A 16 6.767 6.471 15.670 1.00 0.00 H +ATOM 255 CZ PHE A 16 7.288 4.500 14.991 1.00 0.00 C +ATOM 256 HZ PHE A 16 7.240 4.761 13.944 1.00 0.00 H +ATOM 257 CE2 PHE A 16 7.615 3.202 15.371 1.00 0.00 C +ATOM 258 HE2 PHE A 16 7.837 2.457 14.622 1.00 0.00 H +ATOM 259 CD2 PHE A 16 7.682 2.871 16.729 1.00 0.00 C +ATOM 260 HD2 PHE A 16 7.941 1.862 17.014 1.00 0.00 H +ATOM 261 C PHE A 16 9.034 3.293 21.210 1.00 0.00 C +ATOM 262 O PHE A 16 8.392 2.313 21.594 1.00 0.00 O +ATOM 263 N PRO A 17 9.856 3.965 22.028 1.00 0.00 N +ATOM 264 CD PRO A 17 10.632 5.157 21.645 1.00 0.00 C +ATOM 265 HD2 PRO A 17 10.003 6.047 21.682 1.00 0.00 H +ATOM 266 HD3 PRO A 17 11.110 5.051 20.672 1.00 0.00 H +ATOM 267 CG PRO A 17 11.687 5.202 22.718 1.00 0.00 C +ATOM 268 HG2 PRO A 17 12.114 6.201 22.815 1.00 0.00 H +ATOM 269 HG3 PRO A 17 12.469 4.469 22.510 1.00 0.00 H +ATOM 270 CB PRO A 17 10.926 4.814 23.924 1.00 0.00 C +ATOM 271 HB2 PRO A 17 10.278 5.637 24.234 1.00 0.00 H +ATOM 272 HB3 PRO A 17 11.589 4.525 24.740 1.00 0.00 H +ATOM 273 CA PRO A 17 10.097 3.627 23.435 1.00 0.00 C +ATOM 274 HA PRO A 17 10.699 2.718 23.481 1.00 0.00 H +ATOM 275 C PRO A 17 8.826 3.442 24.271 1.00 0.00 C +ATOM 276 O PRO A 17 8.797 2.636 25.207 1.00 0.00 O +ATOM 277 N ILE A 18 7.767 4.160 23.916 1.00 0.00 N +ATOM 278 H ILE A 18 7.824 4.800 23.137 1.00 0.00 H +ATOM 279 CA ILE A 18 6.508 4.056 24.650 1.00 0.00 C +ATOM 280 HA ILE A 18 6.741 4.262 25.696 1.00 0.00 H +ATOM 281 CB ILE A 18 5.481 5.123 24.180 1.00 0.00 C +ATOM 282 HB ILE A 18 6.002 6.079 24.102 1.00 0.00 H +ATOM 283 CG2 ILE A 18 4.912 4.760 22.803 1.00 0.00 C +ATOM 284 HG21 ILE A 18 4.328 5.591 22.409 1.00 0.00 H +ATOM 285 HG22 ILE A 18 5.717 4.545 22.100 1.00 0.00 H +ATOM 286 HG23 ILE A 18 4.262 3.889 22.885 1.00 0.00 H +ATOM 287 CG1 ILE A 18 4.372 5.264 25.224 1.00 0.00 C +ATOM 288 HG12 ILE A 18 3.750 4.373 25.262 1.00 0.00 H +ATOM 289 HG13 ILE A 18 4.827 5.408 26.205 1.00 0.00 H +ATOM 290 CD1 ILE A 18 3.447 6.422 24.974 1.00 0.00 C +ATOM 291 HD11 ILE A 18 2.830 6.592 25.855 1.00 0.00 H +ATOM 292 HD12 ILE A 18 4.026 7.326 24.786 1.00 0.00 H +ATOM 293 HD13 ILE A 18 2.805 6.219 24.117 1.00 0.00 H +ATOM 294 C ILE A 18 5.902 2.646 24.591 1.00 0.00 C +ATOM 295 O ILE A 18 4.994 2.326 25.360 1.00 0.00 O +ATOM 296 N ALA A 19 6.437 1.796 23.713 1.00 0.00 N +ATOM 297 H ALA A 19 7.183 2.105 23.105 1.00 0.00 H +ATOM 298 CA ALA A 19 5.962 0.420 23.581 1.00 0.00 C +ATOM 299 HA ALA A 19 4.920 0.445 23.263 1.00 0.00 H +ATOM 300 CB ALA A 19 6.783 -0.336 22.530 1.00 0.00 C +ATOM 301 HB1 ALA A 19 6.377 -1.339 22.396 1.00 0.00 H +ATOM 302 HB2 ALA A 19 6.747 0.189 21.576 1.00 0.00 H +ATOM 303 HB3 ALA A 19 7.817 -0.410 22.861 1.00 0.00 H +ATOM 304 C ALA A 19 6.044 -0.309 24.920 1.00 0.00 C +ATOM 305 O ALA A 19 5.332 -1.281 25.147 1.00 0.00 O +ATOM 306 N LYS A 20 6.950 0.145 25.784 1.00 0.00 N +ATOM 307 H LYS A 20 7.517 0.945 25.536 1.00 0.00 H +ATOM 308 CA LYS A 20 7.145 -0.450 27.102 1.00 0.00 C +ATOM 309 HA LYS A 20 6.661 -1.425 27.158 1.00 0.00 H +ATOM 310 CB LYS A 20 8.640 -0.632 27.378 1.00 0.00 C +ATOM 311 HB2 LYS A 20 9.131 0.341 27.310 1.00 0.00 H +ATOM 312 HB3 LYS A 20 8.766 -1.002 28.397 1.00 0.00 H +ATOM 313 CG LYS A 20 9.351 -1.613 26.460 1.00 0.00 C +ATOM 314 HG2 LYS A 20 8.860 -2.584 26.535 1.00 0.00 H +ATOM 315 HG3 LYS A 20 9.292 -1.261 25.429 1.00 0.00 H +ATOM 316 CD LYS A 20 10.815 -1.731 26.866 1.00 0.00 C +ATOM 317 HD2 LYS A 20 11.279 -0.744 26.827 1.00 0.00 H +ATOM 318 HD3 LYS A 20 10.882 -2.104 27.889 1.00 0.00 H +ATOM 319 CE LYS A 20 11.593 -2.657 25.950 1.00 0.00 C +ATOM 320 HE2 LYS A 20 11.574 -2.247 24.940 1.00 0.00 H +ATOM 321 HE3 LYS A 20 12.630 -2.697 26.286 1.00 0.00 H +ATOM 322 NZ LYS A 20 11.028 -4.034 25.929 1.00 0.00 N +ATOM 323 HZ1 LYS A 20 11.055 -4.427 26.859 1.00 0.00 H +ATOM 324 HZ2 LYS A 20 10.071 -4.005 25.607 1.00 0.00 H +ATOM 325 HZ3 LYS A 20 11.571 -4.616 25.306 1.00 0.00 H +ATOM 326 C LYS A 20 6.534 0.437 28.187 1.00 0.00 C +ATOM 327 O LYS A 20 6.959 0.399 29.344 1.00 0.00 O +ATOM 328 N GLY A 21 5.541 1.235 27.800 1.00 0.00 N +ATOM 329 H GLY A 21 5.222 1.221 26.843 1.00 0.00 H +ATOM 330 CA GLY A 21 4.888 2.140 28.731 1.00 0.00 C +ATOM 331 HA2 GLY A 21 5.650 2.698 29.277 1.00 0.00 H +ATOM 332 HA3 GLY A 21 4.320 2.866 28.150 1.00 0.00 H +ATOM 333 C GLY A 21 3.950 1.500 29.740 1.00 0.00 C +ATOM 334 O GLY A 21 3.729 0.292 29.740 1.00 0.00 O +ATOM 335 N GLU A 22 3.313 2.353 30.532 1.00 0.00 N +ATOM 336 H GLU A 22 3.490 3.343 30.435 1.00 0.00 H +ATOM 337 CA GLU A 22 2.401 1.926 31.586 1.00 0.00 C +ATOM 338 HA GLU A 22 2.891 1.089 32.033 1.00 0.00 H +ATOM 339 CB GLU A 22 2.385 2.975 32.700 1.00 0.00 C +ATOM 340 HB2 GLU A 22 1.914 3.882 32.318 1.00 0.00 H +ATOM 341 HB3 GLU A 22 1.772 2.604 33.523 1.00 0.00 H +ATOM 342 CG GLU A 22 3.764 3.347 33.256 1.00 0.00 C +ATOM 343 HG2 GLU A 22 4.375 3.789 32.467 1.00 0.00 H +ATOM 344 HG3 GLU A 22 3.625 4.114 34.020 1.00 0.00 H +ATOM 345 CD GLU A 22 4.507 2.173 33.888 1.00 0.00 C +ATOM 346 OE1 GLU A 22 4.076 1.687 34.961 1.00 0.00 O +ATOM 347 OE2 GLU A 22 5.541 1.752 33.315 1.00 0.00 O +ATOM 348 C GLU A 22 0.957 1.582 31.186 1.00 0.00 C +ATOM 349 O GLU A 22 0.273 0.865 31.923 1.00 0.00 O +ATOM 350 N ARG A 23 0.461 2.148 30.085 1.00 0.00 N +ATOM 351 H ARG A 23 1.036 2.760 29.519 1.00 0.00 H +ATOM 352 CA ARG A 23 -0.908 1.847 29.644 1.00 0.00 C +ATOM 353 HA ARG A 23 -1.263 0.987 30.197 1.00 0.00 H +ATOM 354 CB ARG A 23 -1.884 3.000 29.965 1.00 0.00 C +ATOM 355 HB2 ARG A 23 -2.862 2.765 29.544 1.00 0.00 H +ATOM 356 HB3 ARG A 23 -1.998 3.047 31.049 1.00 0.00 H +ATOM 357 CG ARG A 23 -1.441 4.372 29.496 1.00 0.00 C +ATOM 358 HG2 ARG A 23 -0.521 4.650 30.010 1.00 0.00 H +ATOM 359 HG3 ARG A 23 -1.245 4.269 28.448 1.00 0.00 H +ATOM 360 CD ARG A 23 -2.493 5.451 29.773 1.00 0.00 C +ATOM 361 HD2 ARG A 23 -2.803 5.391 30.817 1.00 0.00 H +ATOM 362 HD3 ARG A 23 -2.013 6.418 29.616 1.00 0.00 H +ATOM 363 NE ARG A 23 -3.670 5.367 28.910 1.00 0.00 N +ATOM 364 HE ARG A 23 -3.779 4.535 28.349 1.00 0.00 H +ATOM 365 CZ ARG A 23 -4.570 6.341 28.783 1.00 0.00 C +ATOM 366 NH1 ARG A 23 -4.429 7.474 29.458 1.00 0.00 N +ATOM 367 HH11 ARG A 23 -3.614 7.617 30.035 1.00 0.00 H +ATOM 368 HH12 ARG A 23 -5.111 8.210 29.350 1.00 0.00 H +ATOM 369 NH2 ARG A 23 -5.611 6.191 27.979 1.00 0.00 N +ATOM 370 HH21 ARG A 23 -6.272 6.948 27.873 1.00 0.00 H +ATOM 371 HH22 ARG A 23 -5.707 5.356 27.419 1.00 0.00 H +ATOM 372 C ARG A 23 -0.975 1.435 28.165 1.00 0.00 C +ATOM 373 O ARG A 23 -1.614 2.080 27.328 1.00 0.00 O +ATOM 374 N GLN A 24 -0.294 0.339 27.862 1.00 0.00 N +ATOM 375 H GLN A 24 0.230 -0.135 28.583 1.00 0.00 H +ATOM 376 CA GLN A 24 -0.243 -0.192 26.513 1.00 0.00 C +ATOM 377 HA GLN A 24 -0.355 0.628 25.811 1.00 0.00 H +ATOM 378 CB GLN A 24 1.126 -0.832 26.264 1.00 0.00 C +ATOM 379 HB2 GLN A 24 1.358 -1.516 27.082 1.00 0.00 H +ATOM 380 HB3 GLN A 24 1.082 -1.412 25.344 1.00 0.00 H +ATOM 381 CG GLN A 24 2.244 0.177 26.127 1.00 0.00 C +ATOM 382 HG2 GLN A 24 2.242 0.857 26.981 1.00 0.00 H +ATOM 383 HG3 GLN A 24 3.194 -0.351 26.139 1.00 0.00 H +ATOM 384 CD GLN A 24 2.135 0.945 24.837 1.00 0.00 C +ATOM 385 OE1 GLN A 24 2.258 0.370 23.756 1.00 0.00 O +ATOM 386 NE2 GLN A 24 1.869 2.242 24.933 1.00 0.00 N +ATOM 387 HE21 GLN A 24 1.792 2.803 24.096 1.00 0.00 H +ATOM 388 HE22 GLN A 24 1.807 2.679 25.845 1.00 0.00 H +ATOM 389 C GLN A 24 -1.352 -1.206 26.255 1.00 0.00 C +ATOM 390 O GLN A 24 -1.816 -1.887 27.170 1.00 0.00 O +ATOM 391 N SER A 25 -1.764 -1.289 24.993 1.00 0.00 N +ATOM 392 H SER A 25 -1.342 -0.691 24.295 1.00 0.00 H +ATOM 393 CA SER A 25 -2.804 -2.213 24.554 1.00 0.00 C +ATOM 394 HA SER A 25 -3.126 -2.835 25.387 1.00 0.00 H +ATOM 395 CB SER A 25 -4.012 -1.436 24.026 1.00 0.00 C +ATOM 396 HB2 SER A 25 -3.684 -0.827 23.183 1.00 0.00 H +ATOM 397 HB3 SER A 25 -4.804 -2.086 23.668 1.00 0.00 H +ATOM 398 OG SER A 25 -4.527 -0.573 25.015 1.00 0.00 O +ATOM 399 HG SER A 25 -3.783 -0.110 25.405 1.00 0.00 H +ATOM 400 C SER A 25 -2.236 -3.095 23.444 1.00 0.00 C +ATOM 401 O SER A 25 -1.250 -2.730 22.804 1.00 0.00 O +ATOM 402 N PRO A 26 -2.865 -4.255 23.187 1.00 0.00 N +ATOM 403 CD PRO A 26 -2.473 -5.182 22.108 1.00 0.00 C +ATOM 404 HD2 PRO A 26 -1.426 -5.471 22.190 1.00 0.00 H +ATOM 405 HD3 PRO A 26 -2.679 -4.735 21.135 1.00 0.00 H +ATOM 406 CG PRO A 26 -3.375 -6.384 22.341 1.00 0.00 C +ATOM 407 HG2 PRO A 26 -2.936 -7.028 23.094 1.00 0.00 H +ATOM 408 HG3 PRO A 26 -3.508 -6.977 21.450 1.00 0.00 H +ATOM 409 CB PRO A 26 -4.635 -5.747 22.890 1.00 0.00 C +ATOM 410 HB2 PRO A 26 -5.286 -6.481 23.361 1.00 0.00 H +ATOM 411 HB3 PRO A 26 -5.168 -5.219 22.097 1.00 0.00 H +ATOM 412 CA PRO A 26 -4.061 -4.747 23.888 1.00 0.00 C +ATOM 413 HA PRO A 26 -4.808 -3.989 24.090 1.00 0.00 H +ATOM 414 C PRO A 26 -3.671 -5.445 25.186 1.00 0.00 C +ATOM 415 O PRO A 26 -2.487 -5.508 25.531 1.00 0.00 O +ATOM 416 N VAL A 27 -4.670 -5.970 25.890 1.00 0.00 N +ATOM 417 H VAL A 27 -5.613 -5.914 25.535 1.00 0.00 H +ATOM 418 CA VAL A 27 -4.463 -6.683 27.145 1.00 0.00 C +ATOM 419 HA VAL A 27 -3.435 -7.042 27.214 1.00 0.00 H +ATOM 420 CB VAL A 27 -4.776 -5.794 28.411 1.00 0.00 C +ATOM 421 HB VAL A 27 -4.572 -6.382 29.307 1.00 0.00 H +ATOM 422 CG1 VAL A 27 -3.879 -4.571 28.460 1.00 0.00 C +ATOM 423 HG11 VAL A 27 -4.028 -4.043 29.402 1.00 0.00 H +ATOM 424 HG12 VAL A 27 -2.835 -4.872 28.390 1.00 0.00 H +ATOM 425 HG13 VAL A 27 -4.110 -3.892 27.639 1.00 0.00 H +ATOM 426 CG2 VAL A 27 -6.249 -5.379 28.440 1.00 0.00 C +ATOM 427 HG21 VAL A 27 -6.425 -4.700 29.275 1.00 0.00 H +ATOM 428 HG22 VAL A 27 -6.523 -4.876 27.515 1.00 0.00 H +ATOM 429 HG23 VAL A 27 -6.891 -6.249 28.581 1.00 0.00 H +ATOM 430 C VAL A 27 -5.398 -7.886 27.176 1.00 0.00 C +ATOM 431 O VAL A 27 -6.319 -8.005 26.358 1.00 0.00 O +ATOM 432 N ASP A 28 -5.122 -8.807 28.089 1.00 0.00 N +ATOM 433 H ASP A 28 -4.362 -8.668 28.738 1.00 0.00 H +ATOM 434 CA ASP A 28 -5.963 -9.970 28.260 1.00 0.00 C +ATOM 435 HA ASP A 28 -6.408 -10.276 27.315 1.00 0.00 H +ATOM 436 CB ASP A 28 -5.184 -11.121 28.880 1.00 0.00 C +ATOM 437 HB2 ASP A 28 -4.422 -11.453 28.174 1.00 0.00 H +ATOM 438 HB3 ASP A 28 -4.679 -10.774 29.784 1.00 0.00 H +ATOM 439 CG ASP A 28 -6.072 -12.292 29.220 1.00 0.00 C +ATOM 440 OD1 ASP A 28 -6.855 -12.729 28.348 1.00 0.00 O +ATOM 441 OD2 ASP A 28 -6.003 -12.770 30.367 1.00 0.00 O +ATOM 442 C ASP A 28 -7.044 -9.528 29.231 1.00 0.00 C +ATOM 443 O ASP A 28 -6.753 -8.867 30.226 1.00 0.00 O +ATOM 444 N ILE A 29 -8.289 -9.846 28.914 1.00 0.00 N +ATOM 445 H ILE A 29 -8.477 -10.400 28.091 1.00 0.00 H +ATOM 446 CA ILE A 29 -9.402 -9.495 29.773 1.00 0.00 C +ATOM 447 HA ILE A 29 -9.129 -8.663 30.423 1.00 0.00 H +ATOM 448 CB ILE A 29 -10.627 -9.046 28.951 1.00 0.00 C +ATOM 449 HB ILE A 29 -10.857 -9.810 28.208 1.00 0.00 H +ATOM 450 CG2 ILE A 29 -11.861 -8.888 29.863 1.00 0.00 C +ATOM 451 HG21 ILE A 29 -12.716 -8.550 29.284 1.00 0.00 H +ATOM 452 HG22 ILE A 29 -12.151 -9.840 30.306 1.00 0.00 H +ATOM 453 HG23 ILE A 29 -11.657 -8.169 30.657 1.00 0.00 H +ATOM 454 CG1 ILE A 29 -10.309 -7.732 28.232 1.00 0.00 C +ATOM 455 HG12 ILE A 29 -10.174 -6.937 28.961 1.00 0.00 H +ATOM 456 HG13 ILE A 29 -9.380 -7.839 27.671 1.00 0.00 H +ATOM 457 CD1 ILE A 29 -11.372 -7.304 27.249 1.00 0.00 C +ATOM 458 HD11 ILE A 29 -12.277 -6.994 27.770 1.00 0.00 H +ATOM 459 HD12 ILE A 29 -11.005 -6.455 26.673 1.00 0.00 H +ATOM 460 HD13 ILE A 29 -11.602 -8.121 26.564 1.00 0.00 H +ATOM 461 C ILE A 29 -9.769 -10.685 30.651 1.00 0.00 C +ATOM 462 O ILE A 29 -10.283 -11.696 30.165 1.00 0.00 O +ATOM 463 N ASP A 30 -9.393 -10.603 31.925 1.00 0.00 N +ATOM 464 H ASP A 30 -8.909 -9.784 32.260 1.00 0.00 H +ATOM 465 CA ASP A 30 -9.718 -11.653 32.885 1.00 0.00 C +ATOM 466 HA ASP A 30 -9.707 -12.632 32.404 1.00 0.00 H +ATOM 467 CB ASP A 30 -8.720 -11.657 34.049 1.00 0.00 C +ATOM 468 HB2 ASP A 30 -7.713 -11.716 33.632 1.00 0.00 H +ATOM 469 HB3 ASP A 30 -8.786 -10.726 34.614 1.00 0.00 H +ATOM 470 CG ASP A 30 -8.920 -12.840 34.997 1.00 0.00 C +ATOM 471 OD1 ASP A 30 -10.073 -13.149 35.371 1.00 0.00 O +ATOM 472 OD2 ASP A 30 -7.910 -13.468 35.371 1.00 0.00 O +ATOM 473 C ASP A 30 -11.118 -11.299 33.385 1.00 0.00 C +ATOM 474 O ASP A 30 -11.294 -10.352 34.153 1.00 0.00 O +ATOM 475 N THR A 31 -12.106 -12.064 32.944 1.00 0.00 N +ATOM 476 H THR A 31 -11.895 -12.843 32.334 1.00 0.00 H +ATOM 477 CA THR A 31 -13.494 -11.824 33.305 1.00 0.00 C +ATOM 478 HA THR A 31 -13.742 -10.805 33.004 1.00 0.00 H +ATOM 479 CB THR A 31 -14.431 -12.778 32.551 1.00 0.00 C +ATOM 480 HB THR A 31 -15.462 -12.558 32.830 1.00 0.00 H +ATOM 481 CG2 THR A 31 -14.272 -12.593 31.044 1.00 0.00 C +ATOM 482 HG21 THR A 31 -15.060 -13.140 30.526 1.00 0.00 H +ATOM 483 HG22 THR A 31 -14.344 -11.536 30.793 1.00 0.00 H +ATOM 484 HG23 THR A 31 -13.304 -12.966 30.709 1.00 0.00 H +ATOM 485 OG1 THR A 31 -14.119 -14.135 32.907 1.00 0.00 O +ATOM 486 HG1 THR A 31 -13.453 -14.474 32.295 1.00 0.00 H +ATOM 487 C THR A 31 -13.785 -11.934 34.798 1.00 0.00 C +ATOM 488 O THR A 31 -14.740 -11.343 35.284 1.00 0.00 O +ATOM 489 N HIP A 32 -12.968 -12.690 35.520 1.00 0.00 N +ATOM 490 H HIP A 32 -12.172 -13.140 35.084 1.00 0.00 H +ATOM 491 CA HIP A 32 -13.177 -12.865 36.952 1.00 0.00 C +ATOM 492 HA HIP A 32 -14.252 -12.870 37.135 1.00 0.00 H +ATOM 493 CB HIP A 32 -12.660 -14.227 37.393 1.00 0.00 C +ATOM 494 HB2 HIP A 32 -11.597 -14.307 37.163 1.00 0.00 H +ATOM 495 HB3 HIP A 32 -12.770 -14.317 38.474 1.00 0.00 H +ATOM 496 CG HIP A 32 -13.388 -15.367 36.759 1.00 0.00 C +ATOM 497 ND1 HIP A 32 -14.688 -15.690 37.085 1.00 0.00 N +ATOM 498 HD1 HIP A 32 -15.259 -15.191 37.753 1.00 0.00 H +ATOM 499 CE1 HIP A 32 -15.085 -16.710 36.344 1.00 0.00 C +ATOM 500 HE1 HIP A 32 -16.069 -17.158 36.358 1.00 0.00 H +ATOM 501 NE2 HIP A 32 -14.089 -17.060 35.550 1.00 0.00 N +ATOM 502 HE2 HIP A 32 -14.125 -17.775 34.836 1.00 0.00 H +ATOM 503 CD2 HIP A 32 -13.014 -16.238 35.790 1.00 0.00 C +ATOM 504 HD2 HIP A 32 -12.065 -16.245 35.269 1.00 0.00 H +ATOM 505 C HIP A 32 -12.610 -11.763 37.839 1.00 0.00 C +ATOM 506 O HIP A 32 -13.047 -11.600 38.967 1.00 0.00 O +ATOM 507 N THR A 33 -11.660 -10.993 37.327 1.00 0.00 N +ATOM 508 H THR A 33 -11.317 -11.167 36.391 1.00 0.00 H +ATOM 509 CA THR A 33 -11.063 -9.920 38.111 1.00 0.00 C +ATOM 510 HA THR A 33 -11.324 -10.042 39.162 1.00 0.00 H +ATOM 511 CB THR A 33 -9.534 -9.985 38.019 1.00 0.00 C +ATOM 512 HB THR A 33 -9.199 -9.688 37.024 1.00 0.00 H +ATOM 513 CG2 THR A 33 -8.893 -9.089 39.069 1.00 0.00 C +ATOM 514 HG21 THR A 33 -7.853 -9.385 39.213 1.00 0.00 H +ATOM 515 HG22 THR A 33 -8.887 -8.052 38.738 1.00 0.00 H +ATOM 516 HG23 THR A 33 -9.415 -9.174 40.023 1.00 0.00 H +ATOM 517 OG1 THR A 33 -9.118 -11.333 38.263 1.00 0.00 O +ATOM 518 HG1 THR A 33 -9.178 -11.828 37.442 1.00 0.00 H +ATOM 519 C THR A 33 -11.569 -8.539 37.682 1.00 0.00 C +ATOM 520 O THR A 33 -11.236 -7.523 38.295 1.00 0.00 O +ATOM 521 N ALA A 34 -12.366 -8.512 36.621 1.00 0.00 N +ATOM 522 H ALA A 34 -12.600 -9.371 36.143 1.00 0.00 H +ATOM 523 CA ALA A 34 -12.933 -7.273 36.115 1.00 0.00 C +ATOM 524 HA ALA A 34 -12.140 -6.530 36.028 1.00 0.00 H +ATOM 525 CB ALA A 34 -13.559 -7.500 34.741 1.00 0.00 C +ATOM 526 HB1 ALA A 34 -13.996 -6.569 34.379 1.00 0.00 H +ATOM 527 HB2 ALA A 34 -12.794 -7.826 34.036 1.00 0.00 H +ATOM 528 HB3 ALA A 34 -14.338 -8.262 34.801 1.00 0.00 H +ATOM 529 C ALA A 34 -13.990 -6.810 37.118 1.00 0.00 C +ATOM 530 O ALA A 34 -14.801 -7.605 37.588 1.00 0.00 O +ATOM 531 N LYS A 35 -13.986 -5.518 37.423 1.00 0.00 N +ATOM 532 H LYS A 35 -13.315 -4.909 36.975 1.00 0.00 H +ATOM 533 CA LYS A 35 -14.910 -4.941 38.384 1.00 0.00 C +ATOM 534 HA LYS A 35 -15.149 -5.706 39.125 1.00 0.00 H +ATOM 535 CB LYS A 35 -14.234 -3.773 39.117 1.00 0.00 C +ATOM 536 HB2 LYS A 35 -13.153 -3.900 39.040 1.00 0.00 H +ATOM 537 HB3 LYS A 35 -14.464 -2.820 38.638 1.00 0.00 H +ATOM 538 CG LYS A 35 -14.537 -3.676 40.617 1.00 0.00 C +ATOM 539 HG2 LYS A 35 -14.231 -4.606 41.099 1.00 0.00 H +ATOM 540 HG3 LYS A 35 -13.944 -2.861 41.035 1.00 0.00 H +ATOM 541 CD LYS A 35 -16.012 -3.423 40.907 1.00 0.00 C +ATOM 542 HD2 LYS A 35 -16.319 -2.473 40.468 1.00 0.00 H +ATOM 543 HD3 LYS A 35 -16.600 -4.228 40.479 1.00 0.00 H +ATOM 544 CE LYS A 35 -16.329 -3.433 42.409 1.00 0.00 C +ATOM 545 HE2 LYS A 35 -17.412 -3.379 42.531 1.00 0.00 H +ATOM 546 HE3 LYS A 35 -15.983 -4.375 42.837 1.00 0.00 H +ATOM 547 NZ LYS A 35 -15.705 -2.298 43.140 1.00 0.00 N +ATOM 548 HZ1 LYS A 35 -14.701 -2.341 43.040 1.00 0.00 H +ATOM 549 HZ2 LYS A 35 -16.043 -1.424 42.761 1.00 0.00 H +ATOM 550 HZ3 LYS A 35 -15.947 -2.351 44.120 1.00 0.00 H +ATOM 551 C LYS A 35 -16.200 -4.436 37.762 1.00 0.00 C +ATOM 552 O LYS A 35 -16.184 -3.523 36.938 1.00 0.00 O +ATOM 553 N TYR A 36 -17.320 -5.029 38.152 1.00 0.00 N +ATOM 554 H TYR A 36 -17.299 -5.802 38.800 1.00 0.00 H +ATOM 555 CA TYR A 36 -18.602 -4.550 37.671 1.00 0.00 C +ATOM 556 HA TYR A 36 -18.609 -4.505 36.582 1.00 0.00 H +ATOM 557 CB TYR A 36 -19.748 -5.437 38.159 1.00 0.00 C +ATOM 558 HB2 TYR A 36 -19.717 -6.384 37.619 1.00 0.00 H +ATOM 559 HB3 TYR A 36 -19.615 -5.649 39.221 1.00 0.00 H +ATOM 560 CG TYR A 36 -21.102 -4.792 37.942 1.00 0.00 C +ATOM 561 CD1 TYR A 36 -21.518 -4.406 36.661 1.00 0.00 C +ATOM 562 HD1 TYR A 36 -20.871 -4.590 35.819 1.00 0.00 H +ATOM 563 CE1 TYR A 36 -22.726 -3.761 36.459 1.00 0.00 C +ATOM 564 HE1 TYR A 36 -23.022 -3.459 35.468 1.00 0.00 H +ATOM 565 CZ TYR A 36 -23.545 -3.494 37.543 1.00 0.00 C +ATOM 566 OH TYR A 36 -24.742 -2.846 37.354 1.00 0.00 O +ATOM 567 HH TYR A 36 -24.901 -2.637 36.430 1.00 0.00 H +ATOM 568 CE2 TYR A 36 -23.164 -3.868 38.824 1.00 0.00 C +ATOM 569 HE2 TYR A 36 -23.811 -3.666 39.664 1.00 0.00 H +ATOM 570 CD2 TYR A 36 -21.943 -4.516 39.017 1.00 0.00 C +ATOM 571 HD2 TYR A 36 -21.643 -4.786 40.019 1.00 0.00 H +ATOM 572 C TYR A 36 -18.771 -3.159 38.277 1.00 0.00 C +ATOM 573 O TYR A 36 -18.723 -3.005 39.501 1.00 0.00 O +ATOM 574 N ASP A 37 -18.943 -2.153 37.432 1.00 0.00 N +ATOM 575 H ASP A 37 -18.995 -2.329 36.437 1.00 0.00 H +ATOM 576 CA ASP A 37 -19.120 -0.791 37.903 1.00 0.00 C +ATOM 577 HA ASP A 37 -18.924 -0.735 38.968 1.00 0.00 H +ATOM 578 CB ASP A 37 -18.084 0.122 37.249 1.00 0.00 C +ATOM 579 HB2 ASP A 37 -17.101 -0.333 37.386 1.00 0.00 H +ATOM 580 HB3 ASP A 37 -18.260 0.182 36.180 1.00 0.00 H +ATOM 581 CG ASP A 37 -18.044 1.502 37.871 1.00 0.00 C +ATOM 582 OD1 ASP A 37 -19.107 2.009 38.274 1.00 0.00 O +ATOM 583 OD2 ASP A 37 -16.942 2.083 37.960 1.00 0.00 O +ATOM 584 C ASP A 37 -20.542 -0.337 37.559 1.00 0.00 C +ATOM 585 O ASP A 37 -20.841 -0.030 36.404 1.00 0.00 O +ATOM 586 N PRO A 38 -21.424 -0.240 38.571 1.00 0.00 N +ATOM 587 CD PRO A 38 -21.148 -0.492 39.999 1.00 0.00 C +ATOM 588 HD2 PRO A 38 -20.212 -0.045 40.332 1.00 0.00 H +ATOM 589 HD3 PRO A 38 -21.175 -1.563 40.204 1.00 0.00 H +ATOM 590 CG PRO A 38 -22.296 0.217 40.682 1.00 0.00 C +ATOM 591 HG2 PRO A 38 -22.103 1.290 40.734 1.00 0.00 H +ATOM 592 HG3 PRO A 38 -22.476 -0.187 41.678 1.00 0.00 H +ATOM 593 CB PRO A 38 -23.435 -0.065 39.762 1.00 0.00 C +ATOM 594 HB2 PRO A 38 -24.282 0.594 39.956 1.00 0.00 H +ATOM 595 HB3 PRO A 38 -23.743 -1.108 39.858 1.00 0.00 H +ATOM 596 CA PRO A 38 -22.819 0.175 38.381 1.00 0.00 C +ATOM 597 HA PRO A 38 -23.294 -0.494 37.663 1.00 0.00 H +ATOM 598 C PRO A 38 -23.039 1.610 37.900 1.00 0.00 C +ATOM 599 O PRO A 38 -24.118 1.936 37.410 1.00 0.00 O +ATOM 600 N SER A 39 -22.039 2.471 38.054 1.00 0.00 N +ATOM 601 H SER A 39 -21.153 2.164 38.432 1.00 0.00 H +ATOM 602 CA SER A 39 -22.184 3.853 37.612 1.00 0.00 C +ATOM 603 HA SER A 39 -23.216 4.164 37.776 1.00 0.00 H +ATOM 604 CB SER A 39 -21.316 4.791 38.459 1.00 0.00 C +ATOM 605 HB2 SER A 39 -21.426 5.817 38.107 1.00 0.00 H +ATOM 606 HB3 SER A 39 -21.656 4.742 39.494 1.00 0.00 H +ATOM 607 OG SER A 39 -19.949 4.424 38.418 1.00 0.00 O +ATOM 608 HG SER A 39 -19.849 3.464 38.458 1.00 0.00 H +ATOM 609 C SER A 39 -21.895 4.044 36.115 1.00 0.00 C +ATOM 610 O SER A 39 -22.065 5.145 35.576 1.00 0.00 O +ATOM 611 N LEU A 40 -21.435 2.984 35.452 1.00 0.00 N +ATOM 612 H LEU A 40 -21.308 2.100 35.926 1.00 0.00 H +ATOM 613 CA LEU A 40 -21.146 3.056 34.023 1.00 0.00 C +ATOM 614 HA LEU A 40 -20.548 3.943 33.822 1.00 0.00 H +ATOM 615 CB LEU A 40 -20.396 1.806 33.543 1.00 0.00 C +ATOM 616 HB2 LEU A 40 -20.869 0.931 33.991 1.00 0.00 H +ATOM 617 HB3 LEU A 40 -20.572 1.716 32.475 1.00 0.00 H +ATOM 618 CG LEU A 40 -18.883 1.712 33.763 1.00 0.00 C +ATOM 619 HG LEU A 40 -18.677 1.775 34.828 1.00 0.00 H +ATOM 620 CD1 LEU A 40 -18.357 0.391 33.213 1.00 0.00 C +ATOM 621 HD11 LEU A 40 -17.280 0.329 33.363 1.00 0.00 H +ATOM 622 HD12 LEU A 40 -18.830 -0.437 33.741 1.00 0.00 H +ATOM 623 HD13 LEU A 40 -18.578 0.307 32.150 1.00 0.00 H +ATOM 624 CD2 LEU A 40 -18.189 2.877 33.090 1.00 0.00 C +ATOM 625 HD21 LEU A 40 -17.110 2.744 33.166 1.00 0.00 H +ATOM 626 HD22 LEU A 40 -18.471 2.931 32.038 1.00 0.00 H +ATOM 627 HD23 LEU A 40 -18.438 3.814 33.586 1.00 0.00 H +ATOM 628 C LEU A 40 -22.460 3.180 33.258 1.00 0.00 C +ATOM 629 O LEU A 40 -23.348 2.341 33.410 1.00 0.00 O +ATOM 630 N LYS A 41 -22.593 4.240 32.467 1.00 0.00 N +ATOM 631 H LYS A 41 -21.832 4.897 32.381 1.00 0.00 H +ATOM 632 CA LYS A 41 -23.798 4.454 31.665 1.00 0.00 C +ATOM 633 HA LYS A 41 -24.662 4.214 32.284 1.00 0.00 H +ATOM 634 CB LYS A 41 -23.901 5.915 31.227 1.00 0.00 C +ATOM 635 HB2 LYS A 41 -22.987 6.172 30.689 1.00 0.00 H +ATOM 636 HB3 LYS A 41 -24.738 6.044 30.540 1.00 0.00 H +ATOM 637 CG LYS A 41 -24.087 6.866 32.378 1.00 0.00 C +ATOM 638 HG2 LYS A 41 -25.081 6.730 32.808 1.00 0.00 H +ATOM 639 HG3 LYS A 41 -23.353 6.612 33.140 1.00 0.00 H +ATOM 640 CD LYS A 41 -23.915 8.308 31.944 1.00 0.00 C +ATOM 641 HD2 LYS A 41 -23.020 8.405 31.326 1.00 0.00 H +ATOM 642 HD3 LYS A 41 -24.781 8.626 31.362 1.00 0.00 H +ATOM 643 CE LYS A 41 -23.751 9.213 33.166 1.00 0.00 C +ATOM 644 HE2 LYS A 41 -23.570 10.230 32.815 1.00 0.00 H +ATOM 645 HE3 LYS A 41 -24.672 9.206 33.750 1.00 0.00 H +ATOM 646 NZ LYS A 41 -22.603 8.787 34.039 1.00 0.00 N +ATOM 647 HZ1 LYS A 41 -22.842 7.942 34.543 1.00 0.00 H +ATOM 648 HZ2 LYS A 41 -21.788 8.604 33.467 1.00 0.00 H +ATOM 649 HZ3 LYS A 41 -22.379 9.518 34.701 1.00 0.00 H +ATOM 650 C LYS A 41 -23.791 3.567 30.428 1.00 0.00 C +ATOM 651 O LYS A 41 -22.755 3.021 30.041 1.00 0.00 O +ATOM 652 N PRO A 42 -24.967 3.362 29.822 1.00 0.00 N +ATOM 653 CD PRO A 42 -26.324 3.750 30.246 1.00 0.00 C +ATOM 654 HD2 PRO A 42 -26.605 4.699 29.788 1.00 0.00 H +ATOM 655 HD3 PRO A 42 -26.437 3.790 31.328 1.00 0.00 H +ATOM 656 CG PRO A 42 -27.155 2.626 29.689 1.00 0.00 C +ATOM 657 HG2 PRO A 42 -28.205 2.908 29.599 1.00 0.00 H +ATOM 658 HG3 PRO A 42 -27.047 1.733 30.308 1.00 0.00 H +ATOM 659 CB PRO A 42 -26.518 2.409 28.344 1.00 0.00 C +ATOM 660 HB2 PRO A 42 -26.845 3.194 27.658 1.00 0.00 H +ATOM 661 HB3 PRO A 42 -26.771 1.429 27.938 1.00 0.00 H +ATOM 662 CA PRO A 42 -25.014 2.525 28.622 1.00 0.00 C +ATOM 663 HA PRO A 42 -24.566 1.546 28.801 1.00 0.00 H +ATOM 664 C PRO A 42 -24.323 3.288 27.490 1.00 0.00 C +ATOM 665 O PRO A 42 -24.183 4.514 27.551 1.00 0.00 O +ATOM 666 N LEU A 43 -23.875 2.562 26.477 1.00 0.00 N +ATOM 667 H LEU A 43 -24.014 1.562 26.470 1.00 0.00 H +ATOM 668 CA LEU A 43 -23.232 3.177 25.333 1.00 0.00 C +ATOM 669 HA LEU A 43 -22.546 3.957 25.668 1.00 0.00 H +ATOM 670 CB LEU A 43 -22.460 2.137 24.526 1.00 0.00 C +ATOM 671 HB2 LEU A 43 -23.099 1.256 24.441 1.00 0.00 H +ATOM 672 HB3 LEU A 43 -22.342 2.521 23.510 1.00 0.00 H +ATOM 673 CG LEU A 43 -21.084 1.689 24.988 1.00 0.00 C +ATOM 674 HG LEU A 43 -21.161 1.315 26.006 1.00 0.00 H +ATOM 675 CD1 LEU A 43 -20.625 0.554 24.080 1.00 0.00 C +ATOM 676 HD11 LEU A 43 -19.710 0.117 24.471 1.00 0.00 H +ATOM 677 HD12 LEU A 43 -21.375 -0.237 24.057 1.00 0.00 H +ATOM 678 HD13 LEU A 43 -20.455 0.918 23.066 1.00 0.00 H +ATOM 679 CD2 LEU A 43 -20.107 2.869 24.954 1.00 0.00 C +ATOM 680 HD21 LEU A 43 -19.197 2.595 24.429 1.00 0.00 H +ATOM 681 HD22 LEU A 43 -20.533 3.734 24.444 1.00 0.00 H +ATOM 682 HD23 LEU A 43 -19.847 3.150 25.972 1.00 0.00 H +ATOM 683 C LEU A 43 -24.280 3.789 24.419 1.00 0.00 C +ATOM 684 O LEU A 43 -25.337 3.197 24.180 1.00 0.00 O +ATOM 685 N SER A 44 -23.958 4.956 23.884 1.00 0.00 N +ATOM 686 H SER A 44 -23.069 5.378 24.109 1.00 0.00 H +ATOM 687 CA SER A 44 -24.828 5.648 22.954 1.00 0.00 C +ATOM 688 HA SER A 44 -25.765 5.108 22.805 1.00 0.00 H +ATOM 689 CB SER A 44 -25.152 7.052 23.465 1.00 0.00 C +ATOM 690 HB2 SER A 44 -25.652 6.975 24.431 1.00 0.00 H +ATOM 691 HB3 SER A 44 -24.233 7.616 23.589 1.00 0.00 H +ATOM 692 OG SER A 44 -26.002 7.737 22.561 1.00 0.00 O +ATOM 693 HG SER A 44 -25.546 7.834 21.725 1.00 0.00 H +ATOM 694 C SER A 44 -24.053 5.714 21.638 1.00 0.00 C +ATOM 695 O SER A 44 -23.012 6.374 21.548 1.00 0.00 O +ATOM 696 N VAL A 45 -24.531 4.965 20.649 1.00 0.00 N +ATOM 697 H VAL A 45 -25.367 4.418 20.799 1.00 0.00 H +ATOM 698 CA VAL A 45 -23.909 4.901 19.330 1.00 0.00 C +ATOM 699 HA VAL A 45 -22.971 5.458 19.317 1.00 0.00 H +ATOM 700 CB VAL A 45 -23.611 3.425 18.935 1.00 0.00 C +ATOM 701 HB VAL A 45 -24.547 2.872 18.848 1.00 0.00 H +ATOM 702 CG1 VAL A 45 -22.891 3.358 17.607 1.00 0.00 C +ATOM 703 HG11 VAL A 45 -22.632 2.326 17.373 1.00 0.00 H +ATOM 704 HG12 VAL A 45 -23.522 3.739 16.805 1.00 0.00 H +ATOM 705 HG13 VAL A 45 -21.974 3.945 17.650 1.00 0.00 H +ATOM 706 CG2 VAL A 45 -22.779 2.745 20.003 1.00 0.00 C +ATOM 707 HG21 VAL A 45 -22.516 1.735 19.686 1.00 0.00 H +ATOM 708 HG22 VAL A 45 -21.867 3.305 20.177 1.00 0.00 H +ATOM 709 HG23 VAL A 45 -23.335 2.664 20.937 1.00 0.00 H +ATOM 710 C VAL A 45 -24.869 5.507 18.304 1.00 0.00 C +ATOM 711 O VAL A 45 -25.910 4.917 18.012 1.00 0.00 O +ATOM 712 N SER A 46 -24.535 6.686 17.782 1.00 0.00 N +ATOM 713 H SER A 46 -23.671 7.132 18.055 1.00 0.00 H +ATOM 714 CA SER A 46 -25.373 7.355 16.783 1.00 0.00 C +ATOM 715 HA SER A 46 -26.348 6.873 16.709 1.00 0.00 H +ATOM 716 CB SER A 46 -25.613 8.817 17.176 1.00 0.00 C +ATOM 717 HB2 SER A 46 -24.675 9.366 17.118 1.00 0.00 H +ATOM 718 HB3 SER A 46 -26.330 9.266 16.488 1.00 0.00 H +ATOM 719 OG SER A 46 -26.098 8.922 18.501 1.00 0.00 O +ATOM 720 HG SER A 46 -26.963 8.503 18.532 1.00 0.00 H +ATOM 721 C SER A 46 -24.698 7.296 15.407 1.00 0.00 C +ATOM 722 O SER A 46 -24.004 8.228 15.005 1.00 0.00 O +ATOM 723 N TYR A 47 -24.925 6.205 14.684 1.00 0.00 N +ATOM 724 H TYR A 47 -25.509 5.472 15.060 1.00 0.00 H +ATOM 725 CA TYR A 47 -24.326 6.001 13.365 1.00 0.00 C +ATOM 726 HA TYR A 47 -23.544 6.736 13.184 1.00 0.00 H +ATOM 727 CB TYR A 47 -23.705 4.601 13.287 1.00 0.00 C +ATOM 728 HB2 TYR A 47 -24.441 3.893 13.659 1.00 0.00 H +ATOM 729 HB3 TYR A 47 -23.473 4.342 12.255 1.00 0.00 H +ATOM 730 CG TYR A 47 -22.423 4.379 14.063 1.00 0.00 C +ATOM 731 CD1 TYR A 47 -21.739 5.433 14.664 1.00 0.00 C +ATOM 732 HD1 TYR A 47 -22.101 6.445 14.621 1.00 0.00 H +ATOM 733 CE1 TYR A 47 -20.533 5.216 15.352 1.00 0.00 C +ATOM 734 HE1 TYR A 47 -20.012 6.042 15.815 1.00 0.00 H +ATOM 735 CZ TYR A 47 -20.018 3.929 15.433 1.00 0.00 C +ATOM 736 OH TYR A 47 -18.833 3.682 16.098 1.00 0.00 O +ATOM 737 HH TYR A 47 -18.418 4.475 16.455 1.00 0.00 H +ATOM 738 CE2 TYR A 47 -20.690 2.871 14.842 1.00 0.00 C +ATOM 739 HE2 TYR A 47 -20.291 1.869 14.909 1.00 0.00 H +ATOM 740 CD2 TYR A 47 -21.880 3.102 14.166 1.00 0.00 C +ATOM 741 HD2 TYR A 47 -22.391 2.268 13.705 1.00 0.00 H +ATOM 742 C TYR A 47 -25.284 6.169 12.177 1.00 0.00 C +ATOM 743 O TYR A 47 -24.943 5.795 11.053 1.00 0.00 O +ATOM 744 N ASP A 48 -26.469 6.727 12.402 1.00 0.00 N +ATOM 745 H ASP A 48 -26.727 7.063 13.320 1.00 0.00 H +ATOM 746 CA ASP A 48 -27.422 6.885 11.303 1.00 0.00 C +ATOM 747 HA ASP A 48 -27.474 5.924 10.789 1.00 0.00 H +ATOM 748 CB ASP A 48 -28.845 7.157 11.822 1.00 0.00 C +ATOM 749 HB2 ASP A 48 -29.528 7.235 10.974 1.00 0.00 H +ATOM 750 HB3 ASP A 48 -29.164 6.306 12.425 1.00 0.00 H +ATOM 751 CG ASP A 48 -28.941 8.408 12.678 1.00 0.00 C +ATOM 752 OD1 ASP A 48 -28.397 8.411 13.808 1.00 0.00 O +ATOM 753 OD2 ASP A 48 -29.589 9.382 12.232 1.00 0.00 O +ATOM 754 C ASP A 48 -27.030 7.907 10.238 1.00 0.00 C +ATOM 755 O ASP A 48 -27.402 7.760 9.083 1.00 0.00 O +ATOM 756 N GLN A 49 -26.256 8.916 10.612 1.00 0.00 N +ATOM 757 H GLN A 49 -25.976 9.008 11.578 1.00 0.00 H +ATOM 758 CA GLN A 49 -25.839 9.941 9.668 1.00 0.00 C +ATOM 759 HA GLN A 49 -26.504 9.953 8.804 1.00 0.00 H +ATOM 760 CB GLN A 49 -25.919 11.314 10.330 1.00 0.00 C +ATOM 761 HB2 GLN A 49 -25.441 11.316 11.283 1.00 0.00 H +ATOM 762 HB3 GLN A 49 -25.447 12.078 9.713 1.00 0.00 H +ATOM 763 CG GLN A 49 -27.324 11.761 10.663 1.00 0.00 C +ATOM 764 HG2 GLN A 49 -27.911 10.932 11.052 1.00 0.00 H +ATOM 765 HG3 GLN A 49 -27.270 12.519 11.447 1.00 0.00 H +ATOM 766 CD GLN A 49 -28.023 12.367 9.470 1.00 0.00 C +ATOM 767 OE1 GLN A 49 -28.863 11.731 8.829 1.00 0.00 O +ATOM 768 NE2 GLN A 49 -27.673 13.609 9.157 1.00 0.00 N +ATOM 769 HE21 GLN A 49 -28.122 14.061 8.376 1.00 0.00 H +ATOM 770 HE22 GLN A 49 -26.994 14.097 9.719 1.00 0.00 H +ATOM 771 C GLN A 49 -24.422 9.714 9.145 1.00 0.00 C +ATOM 772 O GLN A 49 -23.791 10.637 8.624 1.00 0.00 O +ATOM 773 N ALA A 50 -23.922 8.491 9.277 1.00 0.00 N +ATOM 774 H ALA A 50 -24.480 7.757 9.691 1.00 0.00 H +ATOM 775 CA ALA A 50 -22.570 8.173 8.826 1.00 0.00 C +ATOM 776 HA ALA A 50 -21.899 8.856 9.350 1.00 0.00 H +ATOM 777 CB ALA A 50 -22.181 6.760 9.259 1.00 0.00 C +ATOM 778 HB1 ALA A 50 -21.116 6.602 9.093 1.00 0.00 H +ATOM 779 HB2 ALA A 50 -22.401 6.613 10.316 1.00 0.00 H +ATOM 780 HB3 ALA A 50 -22.749 6.029 8.682 1.00 0.00 H +ATOM 781 C ALA A 50 -22.334 8.356 7.316 1.00 0.00 C +ATOM 782 O ALA A 50 -23.193 8.051 6.479 1.00 0.00 O +ATOM 783 N THR A 51 -21.155 8.862 6.983 1.00 0.00 N +ATOM 784 H THR A 51 -20.490 9.109 7.701 1.00 0.00 H +ATOM 785 CA THR A 51 -20.784 9.081 5.595 1.00 0.00 C +ATOM 786 HA THR A 51 -21.497 8.604 4.921 1.00 0.00 H +ATOM 787 CB THR A 51 -20.742 10.592 5.260 1.00 0.00 C +ATOM 788 HB THR A 51 -19.995 11.073 5.884 1.00 0.00 H +ATOM 789 CG2 THR A 51 -20.400 10.806 3.785 1.00 0.00 C +ATOM 790 HG21 THR A 51 -19.613 10.136 3.439 1.00 0.00 H +ATOM 791 HG22 THR A 51 -21.288 10.651 3.168 1.00 0.00 H +ATOM 792 HG23 THR A 51 -20.048 11.830 3.648 1.00 0.00 H +ATOM 793 OG1 THR A 51 -22.019 11.182 5.534 1.00 0.00 O +ATOM 794 HG1 THR A 51 -22.695 10.516 5.388 1.00 0.00 H +ATOM 795 C THR A 51 -19.409 8.465 5.340 1.00 0.00 C +ATOM 796 O THR A 51 -18.388 9.032 5.733 1.00 0.00 O +ATOM 797 N SER A 52 -19.394 7.266 4.767 1.00 0.00 N +ATOM 798 H SER A 52 -20.258 6.817 4.500 1.00 0.00 H +ATOM 799 CA SER A 52 -18.139 6.593 4.442 1.00 0.00 C +ATOM 800 HA SER A 52 -17.408 6.751 5.235 1.00 0.00 H +ATOM 801 CB SER A 52 -18.350 5.083 4.262 1.00 0.00 C +ATOM 802 HB2 SER A 52 -17.390 4.605 4.063 1.00 0.00 H +ATOM 803 HB3 SER A 52 -18.759 4.670 5.184 1.00 0.00 H +ATOM 804 OG SER A 52 -19.238 4.801 3.195 1.00 0.00 O +ATOM 805 HG SER A 52 -18.728 4.848 2.378 1.00 0.00 H +ATOM 806 C SER A 52 -17.662 7.238 3.146 1.00 0.00 C +ATOM 807 O SER A 52 -18.480 7.631 2.301 1.00 0.00 O +ATOM 808 N LEU A 53 -16.350 7.344 2.986 1.00 0.00 N +ATOM 809 H LEU A 53 -15.722 7.000 3.696 1.00 0.00 H +ATOM 810 CA LEU A 53 -15.793 7.990 1.809 1.00 0.00 C +ATOM 811 HA LEU A 53 -16.586 8.332 1.146 1.00 0.00 H +ATOM 812 CB LEU A 53 -14.997 9.224 2.233 1.00 0.00 C +ATOM 813 HB2 LEU A 53 -14.182 8.879 2.873 1.00 0.00 H +ATOM 814 HB3 LEU A 53 -14.534 9.653 1.342 1.00 0.00 H +ATOM 815 CG LEU A 53 -15.715 10.345 2.982 1.00 0.00 C +ATOM 816 HG LEU A 53 -16.265 9.927 3.826 1.00 0.00 H +ATOM 817 CD1 LEU A 53 -14.686 11.326 3.538 1.00 0.00 C +ATOM 818 HD11 LEU A 53 -15.177 12.176 4.006 1.00 0.00 H +ATOM 819 HD12 LEU A 53 -14.064 10.828 4.283 1.00 0.00 H +ATOM 820 HD13 LEU A 53 -14.051 11.695 2.732 1.00 0.00 H +ATOM 821 CD2 LEU A 53 -16.702 11.032 2.054 1.00 0.00 C +ATOM 822 HD21 LEU A 53 -17.186 11.858 2.574 1.00 0.00 H +ATOM 823 HD22 LEU A 53 -16.187 11.420 1.175 1.00 0.00 H +ATOM 824 HD23 LEU A 53 -17.473 10.330 1.739 1.00 0.00 H +ATOM 825 C LEU A 53 -14.886 7.124 0.961 1.00 0.00 C +ATOM 826 O LEU A 53 -15.075 7.013 -0.251 1.00 0.00 O +ATOM 827 N ARG A 54 -13.917 6.488 1.610 1.00 0.00 N +ATOM 828 H ARG A 54 -13.824 6.593 2.611 1.00 0.00 H +ATOM 829 CA ARG A 54 -12.928 5.699 0.903 1.00 0.00 C +ATOM 830 HA ARG A 54 -13.340 5.340 -0.040 1.00 0.00 H +ATOM 831 CB ARG A 54 -11.745 6.618 0.615 1.00 0.00 C +ATOM 832 HB2 ARG A 54 -12.118 7.508 0.105 1.00 0.00 H +ATOM 833 HB3 ARG A 54 -11.342 6.933 1.562 1.00 0.00 H +ATOM 834 CG ARG A 54 -10.659 6.023 -0.242 1.00 0.00 C +ATOM 835 HG2 ARG A 54 -10.226 5.130 0.194 1.00 0.00 H +ATOM 836 HG3 ARG A 54 -11.060 5.814 -1.229 1.00 0.00 H +ATOM 837 CD ARG A 54 -9.526 7.019 -0.422 1.00 0.00 C +ATOM 838 HD2 ARG A 54 -8.895 6.699 -1.247 1.00 0.00 H +ATOM 839 HD3 ARG A 54 -9.944 7.991 -0.689 1.00 0.00 H +ATOM 840 NE ARG A 54 -8.728 7.156 0.791 1.00 0.00 N +ATOM 841 HE ARG A 54 -9.127 6.808 1.654 1.00 0.00 H +ATOM 842 CZ ARG A 54 -7.568 7.800 0.854 1.00 0.00 C +ATOM 843 NH1 ARG A 54 -7.063 8.373 -0.230 1.00 0.00 N +ATOM 844 HH11 ARG A 54 -6.185 8.863 -0.180 1.00 0.00 H +ATOM 845 HH12 ARG A 54 -7.573 8.325 -1.100 1.00 0.00 H +ATOM 846 NH2 ARG A 54 -6.908 7.859 2.002 1.00 0.00 N +ATOM 847 HH21 ARG A 54 -6.038 8.360 2.067 1.00 0.00 H +ATOM 848 HH22 ARG A 54 -7.332 7.477 2.838 1.00 0.00 H +ATOM 849 C ARG A 54 -12.436 4.500 1.699 1.00 0.00 C +ATOM 850 O ARG A 54 -12.591 4.448 2.920 1.00 0.00 O +ATOM 851 N ILE A 55 -11.892 3.520 0.988 1.00 0.00 N +ATOM 852 H ILE A 55 -11.821 3.612 -0.015 1.00 0.00 H +ATOM 853 CA ILE A 55 -11.316 2.337 1.601 1.00 0.00 C +ATOM 854 HA ILE A 55 -11.322 2.461 2.671 1.00 0.00 H +ATOM 855 CB ILE A 55 -12.087 1.041 1.254 1.00 0.00 C +ATOM 856 HB ILE A 55 -13.127 1.183 1.551 1.00 0.00 H +ATOM 857 CG2 ILE A 55 -12.039 0.748 -0.249 1.00 0.00 C +ATOM 858 HG21 ILE A 55 -12.693 -0.089 -0.482 1.00 0.00 H +ATOM 859 HG22 ILE A 55 -12.403 1.601 -0.811 1.00 0.00 H +ATOM 860 HG23 ILE A 55 -11.032 0.487 -0.572 1.00 0.00 H +ATOM 861 CG1 ILE A 55 -11.509 -0.129 2.046 1.00 0.00 C +ATOM 862 HG12 ILE A 55 -10.501 -0.354 1.719 1.00 0.00 H +ATOM 863 HG13 ILE A 55 -11.451 0.169 3.093 1.00 0.00 H +ATOM 864 CD1 ILE A 55 -12.356 -1.384 1.998 1.00 0.00 C +ATOM 865 HD11 ILE A 55 -12.017 -2.085 2.759 1.00 0.00 H +ATOM 866 HD12 ILE A 55 -13.406 -1.147 2.174 1.00 0.00 H +ATOM 867 HD13 ILE A 55 -12.230 -1.856 1.029 1.00 0.00 H +ATOM 868 C ILE A 55 -9.887 2.313 1.065 1.00 0.00 C +ATOM 869 O ILE A 55 -9.645 2.611 -0.105 1.00 0.00 O +ATOM 870 N LEU A 56 -8.929 2.001 1.922 1.00 0.00 N +ATOM 871 H LEU A 56 -9.149 1.786 2.885 1.00 0.00 H +ATOM 872 CA LEU A 56 -7.541 2.009 1.497 1.00 0.00 C +ATOM 873 HA LEU A 56 -7.481 1.794 0.432 1.00 0.00 H +ATOM 874 CB LEU A 56 -6.974 3.406 1.736 1.00 0.00 C +ATOM 875 HB2 LEU A 56 -7.143 4.016 0.851 1.00 0.00 H +ATOM 876 HB3 LEU A 56 -7.595 3.864 2.510 1.00 0.00 H +ATOM 877 CG LEU A 56 -5.526 3.520 2.198 1.00 0.00 C +ATOM 878 HG LEU A 56 -5.130 2.651 2.709 1.00 0.00 H +ATOM 879 CD1 LEU A 56 -4.614 3.824 1.008 1.00 0.00 C +ATOM 880 HD11 LEU A 56 -3.593 3.968 1.361 1.00 0.00 H +ATOM 881 HD12 LEU A 56 -4.610 2.989 0.319 1.00 0.00 H +ATOM 882 HD13 LEU A 56 -4.939 4.728 0.493 1.00 0.00 H +ATOM 883 CD2 LEU A 56 -5.437 4.602 3.263 1.00 0.00 C +ATOM 884 HD21 LEU A 56 -4.402 4.720 3.585 1.00 0.00 H +ATOM 885 HD22 LEU A 56 -5.792 5.551 2.864 1.00 0.00 H +ATOM 886 HD23 LEU A 56 -6.041 4.326 4.129 1.00 0.00 H +ATOM 887 C LEU A 56 -6.676 0.971 2.187 1.00 0.00 C +ATOM 888 O LEU A 56 -6.896 0.629 3.352 1.00 0.00 O +ATOM 889 N ASN A 57 -5.698 0.463 1.448 1.00 0.00 N +ATOM 890 H ASN A 57 -5.574 0.779 0.497 1.00 0.00 H +ATOM 891 CA ASN A 57 -4.759 -0.512 1.969 1.00 0.00 C +ATOM 892 HA ASN A 57 -5.151 -1.008 2.858 1.00 0.00 H +ATOM 893 CB ASN A 57 -4.443 -1.570 0.910 1.00 0.00 C +ATOM 894 HB2 ASN A 57 -5.378 -2.071 0.667 1.00 0.00 H +ATOM 895 HB3 ASN A 57 -4.063 -1.096 0.005 1.00 0.00 H +ATOM 896 CG ASN A 57 -3.454 -2.606 1.396 1.00 0.00 C +ATOM 897 OD1 ASN A 57 -2.680 -2.360 2.324 1.00 0.00 O +ATOM 898 ND2 ASN A 57 -3.463 -3.770 0.767 1.00 0.00 N +ATOM 899 HD21 ASN A 57 -4.108 -3.931 0.006 1.00 0.00 H +ATOM 900 HD22 ASN A 57 -2.801 -4.485 1.038 1.00 0.00 H +ATOM 901 C ASN A 57 -3.524 0.316 2.322 1.00 0.00 C +ATOM 902 O ASN A 57 -2.900 0.922 1.444 1.00 0.00 O +ATOM 903 N ASN A 58 -3.213 0.391 3.616 1.00 0.00 N +ATOM 904 H ASN A 58 -3.763 -0.115 4.297 1.00 0.00 H +ATOM 905 CA ASN A 58 -2.076 1.181 4.087 1.00 0.00 C +ATOM 906 HA ASN A 58 -1.819 1.912 3.320 1.00 0.00 H +ATOM 907 CB ASN A 58 -2.468 2.000 5.332 1.00 0.00 C +ATOM 908 HB2 ASN A 58 -1.649 2.657 5.624 1.00 0.00 H +ATOM 909 HB3 ASN A 58 -3.317 2.634 5.070 1.00 0.00 H +ATOM 910 CG ASN A 58 -2.849 1.125 6.528 1.00 0.00 C +ATOM 911 OD1 ASN A 58 -2.341 0.019 6.702 1.00 0.00 O +ATOM 912 ND2 ASN A 58 -3.726 1.639 7.374 1.00 0.00 N +ATOM 913 HD21 ASN A 58 -4.018 1.089 8.168 1.00 0.00 H +ATOM 914 HD22 ASN A 58 -4.117 2.552 7.199 1.00 0.00 H +ATOM 915 C ASN A 58 -0.801 0.383 4.356 1.00 0.00 C +ATOM 916 O ASN A 58 0.167 0.919 4.908 1.00 0.00 O +ATOM 917 N GLY A 59 -0.817 -0.900 4.005 1.00 0.00 N +ATOM 918 H GLY A 59 -1.636 -1.304 3.572 1.00 0.00 H +ATOM 919 CA GLY A 59 0.347 -1.735 4.214 1.00 0.00 C +ATOM 920 HA2 GLY A 59 0.398 -2.439 3.382 1.00 0.00 H +ATOM 921 HA3 GLY A 59 1.257 -1.141 4.193 1.00 0.00 H +ATOM 922 C GLY A 59 0.340 -2.544 5.496 1.00 0.00 C +ATOM 923 O GLY A 59 1.204 -3.399 5.672 1.00 0.00 O +ATOM 924 N HID A 60 -0.570 -2.236 6.421 1.00 0.00 N +ATOM 925 H HID A 60 -1.223 -1.483 6.258 1.00 0.00 H +ATOM 926 CA HID A 60 -0.671 -2.994 7.678 1.00 0.00 C +ATOM 927 HA HID A 60 0.011 -3.844 7.662 1.00 0.00 H +ATOM 928 CB HID A 60 -0.328 -2.150 8.910 1.00 0.00 C +ATOM 929 HB2 HID A 60 -1.193 -2.075 9.572 1.00 0.00 H +ATOM 930 HB3 HID A 60 0.460 -2.659 9.462 1.00 0.00 H +ATOM 931 CG HID A 60 0.158 -0.772 8.597 1.00 0.00 C +ATOM 932 ND1 HID A 60 1.336 -0.331 8.092 1.00 0.00 N +ATOM 933 HD1 HID A 60 2.126 -0.905 7.837 1.00 0.00 H +ATOM 934 CE1 HID A 60 1.250 1.037 8.004 1.00 0.00 C +ATOM 935 HE1 HID A 60 2.026 1.694 7.636 1.00 0.00 H +ATOM 936 NE2 HID A 60 0.065 1.424 8.443 1.00 0.00 N +ATOM 937 CD2 HID A 60 -0.614 0.350 8.808 1.00 0.00 C +ATOM 938 HD2 HID A 60 -1.613 0.354 9.219 1.00 0.00 H +ATOM 939 C HID A 60 -2.079 -3.554 7.837 1.00 0.00 C +ATOM 940 O HID A 60 -2.283 -4.565 8.510 1.00 0.00 O +ATOM 941 N ALA A 61 -3.041 -2.895 7.197 1.00 0.00 N +ATOM 942 H ALA A 61 -2.811 -2.063 6.671 1.00 0.00 H +ATOM 943 CA ALA A 61 -4.442 -3.294 7.232 1.00 0.00 C +ATOM 944 HA ALA A 61 -4.565 -4.334 6.947 1.00 0.00 H +ATOM 945 CB ALA A 61 -5.008 -3.100 8.655 1.00 0.00 C +ATOM 946 HB1 ALA A 61 -6.057 -3.396 8.679 1.00 0.00 H +ATOM 947 HB2 ALA A 61 -4.474 -3.701 9.387 1.00 0.00 H +ATOM 948 HB3 ALA A 61 -4.935 -2.050 8.942 1.00 0.00 H +ATOM 949 C ALA A 61 -5.178 -2.390 6.248 1.00 0.00 C +ATOM 950 O ALA A 61 -4.556 -1.545 5.602 1.00 0.00 O +ATOM 951 N PHE A 62 -6.485 -2.578 6.109 1.00 0.00 N +ATOM 952 H PHE A 62 -6.966 -3.275 6.658 1.00 0.00 H +ATOM 953 CA PHE A 62 -7.262 -1.717 5.229 1.00 0.00 C +ATOM 954 HA PHE A 62 -6.581 -1.072 4.703 1.00 0.00 H +ATOM 955 CB PHE A 62 -8.052 -2.519 4.169 1.00 0.00 C +ATOM 956 HB2 PHE A 62 -8.523 -1.810 3.487 1.00 0.00 H +ATOM 957 HB3 PHE A 62 -7.349 -3.113 3.583 1.00 0.00 H +ATOM 958 CG PHE A 62 -9.121 -3.425 4.730 1.00 0.00 C +ATOM 959 CD1 PHE A 62 -10.412 -2.942 4.972 1.00 0.00 C +ATOM 960 HD1 PHE A 62 -10.645 -1.906 4.771 1.00 0.00 H +ATOM 961 CE1 PHE A 62 -11.402 -3.776 5.491 1.00 0.00 C +ATOM 962 HE1 PHE A 62 -12.388 -3.381 5.682 1.00 0.00 H +ATOM 963 CZ PHE A 62 -11.111 -5.114 5.774 1.00 0.00 C +ATOM 964 HZ PHE A 62 -11.874 -5.763 6.179 1.00 0.00 H +ATOM 965 CE2 PHE A 62 -9.831 -5.610 5.537 1.00 0.00 C +ATOM 966 HE2 PHE A 62 -9.599 -6.641 5.765 1.00 0.00 H +ATOM 967 CD2 PHE A 62 -8.840 -4.764 5.015 1.00 0.00 C +ATOM 968 HD2 PHE A 62 -7.843 -5.141 4.865 1.00 0.00 H +ATOM 969 C PHE A 62 -8.168 -0.869 6.120 1.00 0.00 C +ATOM 970 O PHE A 62 -8.632 -1.337 7.163 1.00 0.00 O +ATOM 971 N ASN A 63 -8.337 0.397 5.770 1.00 0.00 N +ATOM 972 H ASN A 63 -7.915 0.751 4.925 1.00 0.00 H +ATOM 973 CA ASN A 63 -9.176 1.292 6.555 1.00 0.00 C +ATOM 974 HA ASN A 63 -9.573 0.793 7.439 1.00 0.00 H +ATOM 975 CB ASN A 63 -8.390 2.524 7.008 1.00 0.00 C +ATOM 976 HB2 ASN A 63 -7.949 3.014 6.138 1.00 0.00 H +ATOM 977 HB3 ASN A 63 -9.074 3.232 7.480 1.00 0.00 H +ATOM 978 CG ASN A 63 -7.302 2.212 8.000 1.00 0.00 C +ATOM 979 OD1 ASN A 63 -7.206 0.969 8.432 1.00 0.00 O +ATOM 980 ND2 ASN A 63 -6.545 3.099 8.374 1.00 0.00 N +ATOM 981 HD21 ASN A 63 -6.666 4.040 8.032 1.00 0.00 H +ATOM 982 HD22 ASN A 63 -5.837 2.881 9.058 1.00 0.00 H +ATOM 983 C ASN A 63 -10.336 1.820 5.749 1.00 0.00 C +ATOM 984 O ASN A 63 -10.190 2.079 4.552 1.00 0.00 O +ATOM 985 N VAL A 64 -11.480 1.983 6.402 1.00 0.00 N +ATOM 986 H VAL A 64 -11.539 1.739 7.382 1.00 0.00 H +ATOM 987 CA VAL A 64 -12.646 2.584 5.769 1.00 0.00 C +ATOM 988 HA VAL A 64 -12.501 2.720 4.699 1.00 0.00 H +ATOM 989 CB VAL A 64 -13.949 1.785 6.011 1.00 0.00 C +ATOM 990 HB VAL A 64 -14.076 1.611 7.081 1.00 0.00 H +ATOM 991 CG1 VAL A 64 -15.157 2.573 5.500 1.00 0.00 C +ATOM 992 HG11 VAL A 64 -16.056 1.958 5.541 1.00 0.00 H +ATOM 993 HG12 VAL A 64 -15.320 3.456 6.117 1.00 0.00 H +ATOM 994 HG13 VAL A 64 -14.980 2.898 4.475 1.00 0.00 H +ATOM 995 CG2 VAL A 64 -13.872 0.446 5.314 1.00 0.00 C +ATOM 996 HG21 VAL A 64 -14.796 -0.111 5.471 1.00 0.00 H +ATOM 997 HG22 VAL A 64 -13.722 0.589 4.243 1.00 0.00 H +ATOM 998 HG23 VAL A 64 -13.045 -0.139 5.716 1.00 0.00 H +ATOM 999 C VAL A 64 -12.699 3.935 6.480 1.00 0.00 C +ATOM 1000 O VAL A 64 -12.740 3.988 7.713 1.00 0.00 O +ATOM 1001 N GLU A 65 -12.593 5.013 5.711 1.00 0.00 N +ATOM 1002 H GLU A 65 -12.528 4.908 4.710 1.00 0.00 H +ATOM 1003 CA GLU A 65 -12.588 6.365 6.249 1.00 0.00 C +ATOM 1004 HA GLU A 65 -12.286 6.342 7.297 1.00 0.00 H +ATOM 1005 CB GLU A 65 -11.574 7.225 5.501 1.00 0.00 C +ATOM 1006 HB2 GLU A 65 -11.963 7.330 4.488 1.00 0.00 H +ATOM 1007 HB3 GLU A 65 -11.538 8.219 5.949 1.00 0.00 H +ATOM 1008 CG GLU A 65 -10.168 6.651 5.466 1.00 0.00 C +ATOM 1009 HG2 GLU A 65 -9.679 6.857 6.420 1.00 0.00 H +ATOM 1010 HG3 GLU A 65 -10.186 5.570 5.330 1.00 0.00 H +ATOM 1011 CD GLU A 65 -9.337 7.217 4.321 1.00 0.00 C +ATOM 1012 OE1 GLU A 65 -9.928 7.539 3.265 1.00 0.00 O +ATOM 1013 OE2 GLU A 65 -8.099 7.332 4.468 1.00 0.00 O +ATOM 1014 C GLU A 65 -13.958 7.012 6.149 1.00 0.00 C +ATOM 1015 O GLU A 65 -14.703 6.776 5.187 1.00 0.00 O +ATOM 1016 N PHE A 66 -14.262 7.857 7.130 1.00 0.00 N +ATOM 1017 H PHE A 66 -13.593 8.033 7.868 1.00 0.00 H +ATOM 1018 CA PHE A 66 -15.539 8.555 7.195 1.00 0.00 C +ATOM 1019 HA PHE A 66 -16.142 8.312 6.324 1.00 0.00 H +ATOM 1020 CB PHE A 66 -16.308 8.148 8.457 1.00 0.00 C +ATOM 1021 HB2 PHE A 66 -15.659 8.265 9.327 1.00 0.00 H +ATOM 1022 HB3 PHE A 66 -17.151 8.827 8.595 1.00 0.00 H +ATOM 1023 CG PHE A 66 -16.832 6.749 8.422 1.00 0.00 C +ATOM 1024 CD1 PHE A 66 -15.985 5.671 8.637 1.00 0.00 C +ATOM 1025 HD1 PHE A 66 -14.940 5.839 8.846 1.00 0.00 H +ATOM 1026 CE1 PHE A 66 -16.466 4.372 8.592 1.00 0.00 C +ATOM 1027 HE1 PHE A 66 -15.782 3.550 8.721 1.00 0.00 H +ATOM 1028 CZ PHE A 66 -17.810 4.146 8.331 1.00 0.00 C +ATOM 1029 HZ PHE A 66 -18.193 3.138 8.292 1.00 0.00 H +ATOM 1030 CE2 PHE A 66 -18.666 5.221 8.117 1.00 0.00 C +ATOM 1031 HE2 PHE A 66 -19.712 5.048 7.911 1.00 0.00 H +ATOM 1032 CD2 PHE A 66 -18.175 6.509 8.164 1.00 0.00 C +ATOM 1033 HD2 PHE A 66 -18.843 7.336 7.979 1.00 0.00 H +ATOM 1034 C PHE A 66 -15.331 10.054 7.226 1.00 0.00 C +ATOM 1035 O PHE A 66 -14.267 10.537 7.614 1.00 0.00 O +ATOM 1036 N ASP A 67 -16.353 10.786 6.802 1.00 0.00 N +ATOM 1037 H ASP A 67 -17.200 10.333 6.492 1.00 0.00 H +ATOM 1038 CA ASP A 67 -16.316 12.238 6.815 1.00 0.00 C +ATOM 1039 HA ASP A 67 -15.344 12.599 6.474 1.00 0.00 H +ATOM 1040 CB ASP A 67 -17.411 12.789 5.892 1.00 0.00 C +ATOM 1041 HB2 ASP A 67 -17.196 12.529 4.858 1.00 0.00 H +ATOM 1042 HB3 ASP A 67 -18.358 12.329 6.163 1.00 0.00 H +ATOM 1043 CG ASP A 67 -17.582 14.296 6.006 1.00 0.00 C +ATOM 1044 OD1 ASP A 67 -16.721 14.975 6.605 1.00 0.00 O +ATOM 1045 OD2 ASP A 67 -18.595 14.808 5.490 1.00 0.00 O +ATOM 1046 C ASP A 67 -16.560 12.682 8.265 1.00 0.00 C +ATOM 1047 O ASP A 67 -17.695 12.672 8.739 1.00 0.00 O +ATOM 1048 N ASP A 68 -15.502 13.111 8.942 1.00 0.00 N +ATOM 1049 H ASP A 68 -14.587 13.115 8.511 1.00 0.00 H +ATOM 1050 CA ASP A 68 -15.604 13.545 10.333 1.00 0.00 C +ATOM 1051 HA ASP A 68 -16.547 13.195 10.752 1.00 0.00 H +ATOM 1052 CB ASP A 68 -14.485 12.898 11.170 1.00 0.00 C +ATOM 1053 HB2 ASP A 68 -14.688 13.064 12.229 1.00 0.00 H +ATOM 1054 HB3 ASP A 68 -14.488 11.822 10.997 1.00 0.00 H +ATOM 1055 CG ASP A 68 -13.096 13.445 10.835 1.00 0.00 C +ATOM 1056 OD1 ASP A 68 -12.902 14.037 9.751 1.00 0.00 O +ATOM 1057 OD2 ASP A 68 -12.184 13.289 11.667 1.00 0.00 O +ATOM 1058 C ASP A 68 -15.576 15.067 10.502 1.00 0.00 C +ATOM 1059 O ASP A 68 -15.055 15.571 11.495 1.00 0.00 O +ATOM 1060 N SER A 69 -16.099 15.795 9.517 1.00 0.00 N +ATOM 1061 H SER A 69 -16.465 15.334 8.694 1.00 0.00 H +ATOM 1062 CA SER A 69 -16.130 17.259 9.570 1.00 0.00 C +ATOM 1063 HA SER A 69 -15.216 17.612 10.048 1.00 0.00 H +ATOM 1064 CB SER A 69 -16.157 17.834 8.154 1.00 0.00 C +ATOM 1065 HB2 SER A 69 -16.134 18.923 8.206 1.00 0.00 H +ATOM 1066 HB3 SER A 69 -15.281 17.490 7.603 1.00 0.00 H +ATOM 1067 OG SER A 69 -17.333 17.425 7.467 1.00 0.00 O +ATOM 1068 HG SER A 69 -17.180 16.534 7.122 1.00 0.00 H +ATOM 1069 C SER A 69 -17.323 17.803 10.372 1.00 0.00 C +ATOM 1070 O SER A 69 -17.442 19.014 10.581 1.00 0.00 O +ATOM 1071 N GLN A 70 -18.215 16.907 10.791 1.00 0.00 N +ATOM 1072 H GLN A 70 -18.066 15.929 10.584 1.00 0.00 H +ATOM 1073 CA GLN A 70 -19.401 17.262 11.563 1.00 0.00 C +ATOM 1074 HA GLN A 70 -19.193 18.095 12.235 1.00 0.00 H +ATOM 1075 CB GLN A 70 -20.571 17.616 10.638 1.00 0.00 C +ATOM 1076 HB2 GLN A 70 -20.713 16.796 9.932 1.00 0.00 H +ATOM 1077 HB3 GLN A 70 -21.481 17.699 11.234 1.00 0.00 H +ATOM 1078 CG GLN A 70 -20.426 18.907 9.858 1.00 0.00 C +ATOM 1079 HG2 GLN A 70 -20.361 19.747 10.550 1.00 0.00 H +ATOM 1080 HG3 GLN A 70 -19.519 18.876 9.259 1.00 0.00 H +ATOM 1081 CD GLN A 70 -21.577 19.128 8.893 1.00 0.00 C +ATOM 1082 OE1 GLN A 70 -22.538 19.843 9.199 1.00 0.00 O +ATOM 1083 NE2 GLN A 70 -21.494 18.503 7.725 1.00 0.00 N +ATOM 1084 HE21 GLN A 70 -22.223 18.642 7.043 1.00 0.00 H +ATOM 1085 HE22 GLN A 70 -20.674 17.955 7.507 1.00 0.00 H +ATOM 1086 C GLN A 70 -19.794 16.039 12.374 1.00 0.00 C +ATOM 1087 O GLN A 70 -19.330 14.933 12.099 1.00 0.00 O +ATOM 1088 N ASP A 71 -20.668 16.237 13.357 1.00 0.00 N +ATOM 1089 H ASP A 71 -21.037 17.162 13.524 1.00 0.00 H +ATOM 1090 CA ASP A 71 -21.143 15.144 14.199 1.00 0.00 C +ATOM 1091 HA ASP A 71 -20.303 14.518 14.504 1.00 0.00 H +ATOM 1092 CB ASP A 71 -21.848 15.687 15.453 1.00 0.00 C +ATOM 1093 HB2 ASP A 71 -22.625 16.395 15.156 1.00 0.00 H +ATOM 1094 HB3 ASP A 71 -22.324 14.861 15.982 1.00 0.00 H +ATOM 1095 CG ASP A 71 -20.898 16.376 16.424 1.00 0.00 C +ATOM 1096 OD1 ASP A 71 -19.720 15.983 16.518 1.00 0.00 O +ATOM 1097 OD2 ASP A 71 -21.343 17.307 17.124 1.00 0.00 O +ATOM 1098 C ASP A 71 -22.122 14.294 13.395 1.00 0.00 C +ATOM 1099 O ASP A 71 -23.332 14.463 13.514 1.00 0.00 O +ATOM 1100 N LYS A 72 -21.598 13.410 12.551 1.00 0.00 N +ATOM 1101 H LYS A 72 -20.594 13.353 12.446 1.00 0.00 H +ATOM 1102 CA LYS A 72 -22.439 12.541 11.721 1.00 0.00 C +ATOM 1103 HA LYS A 72 -23.447 12.952 11.651 1.00 0.00 H +ATOM 1104 CB LYS A 72 -21.886 12.457 10.291 1.00 0.00 C +ATOM 1105 HB2 LYS A 72 -20.802 12.351 10.368 1.00 0.00 H +ATOM 1106 HB3 LYS A 72 -22.195 11.551 9.821 1.00 0.00 H +ATOM 1107 CG LYS A 72 -22.151 13.696 9.440 1.00 0.00 C +ATOM 1108 HG2 LYS A 72 -23.228 13.872 9.413 1.00 0.00 H +ATOM 1109 HG3 LYS A 72 -21.665 14.562 9.890 1.00 0.00 H +ATOM 1110 CD LYS A 72 -21.646 13.512 8.012 1.00 0.00 C +ATOM 1111 HD2 LYS A 72 -20.556 13.450 8.008 1.00 0.00 H +ATOM 1112 HD3 LYS A 72 -22.059 12.585 7.622 1.00 0.00 H +ATOM 1113 CE LYS A 72 -22.102 14.667 7.130 1.00 0.00 C +ATOM 1114 HE2 LYS A 72 -23.186 14.753 7.212 1.00 0.00 H +ATOM 1115 HE3 LYS A 72 -21.652 15.591 7.497 1.00 0.00 H +ATOM 1116 NZ LYS A 72 -21.743 14.479 5.696 1.00 0.00 N +ATOM 1117 HZ1 LYS A 72 -22.131 15.223 5.135 1.00 0.00 H +ATOM 1118 HZ2 LYS A 72 -20.733 14.483 5.601 1.00 0.00 H +ATOM 1119 HZ3 LYS A 72 -22.092 13.586 5.375 1.00 0.00 H +ATOM 1120 C LYS A 72 -22.579 11.140 12.308 1.00 0.00 C +ATOM 1121 O LYS A 72 -23.648 10.536 12.258 1.00 0.00 O +ATOM 1122 N ALA A 73 -21.465 10.591 12.767 1.00 0.00 N +ATOM 1123 H ALA A 73 -20.603 11.115 12.739 1.00 0.00 H +ATOM 1124 CA ALA A 73 -21.449 9.278 13.384 1.00 0.00 C +ATOM 1125 HA ALA A 73 -22.446 8.915 13.570 1.00 0.00 H +ATOM 1126 CB ALA A 73 -20.710 8.282 12.512 1.00 0.00 C +ATOM 1127 HB1 ALA A 73 -20.521 7.360 13.059 1.00 0.00 H +ATOM 1128 HB2 ALA A 73 -21.318 8.060 11.640 1.00 0.00 H +ATOM 1129 HB3 ALA A 73 -19.765 8.704 12.172 1.00 0.00 H +ATOM 1130 C ALA A 73 -20.683 9.542 14.666 1.00 0.00 C +ATOM 1131 O ALA A 73 -19.486 9.846 14.627 1.00 0.00 O +ATOM 1132 N VAL A 74 -21.385 9.517 15.793 1.00 0.00 N +ATOM 1133 H VAL A 74 -22.367 9.278 15.779 1.00 0.00 H +ATOM 1134 CA VAL A 74 -20.739 9.786 17.068 1.00 0.00 C +ATOM 1135 HA VAL A 74 -19.662 9.826 16.922 1.00 0.00 H +ATOM 1136 CB VAL A 74 -21.160 11.158 17.641 1.00 0.00 C +ATOM 1137 HB VAL A 74 -20.652 11.294 18.591 1.00 0.00 H +ATOM 1138 CG1 VAL A 74 -20.734 12.286 16.702 1.00 0.00 C +ATOM 1139 HG11 VAL A 74 -20.957 13.249 17.160 1.00 0.00 H +ATOM 1140 HG12 VAL A 74 -19.661 12.229 16.526 1.00 0.00 H +ATOM 1141 HG13 VAL A 74 -21.260 12.222 15.749 1.00 0.00 H +ATOM 1142 CG2 VAL A 74 -22.663 11.194 17.875 1.00 0.00 C +ATOM 1143 HG21 VAL A 74 -22.928 12.155 18.316 1.00 0.00 H +ATOM 1144 HG22 VAL A 74 -23.201 11.096 16.932 1.00 0.00 H +ATOM 1145 HG23 VAL A 74 -22.970 10.402 18.556 1.00 0.00 H +ATOM 1146 C VAL A 74 -20.973 8.718 18.123 1.00 0.00 C +ATOM 1147 O VAL A 74 -21.916 7.923 18.046 1.00 0.00 O +ATOM 1148 N LEU A 75 -20.081 8.712 19.103 1.00 0.00 N +ATOM 1149 H LEU A 75 -19.328 9.385 19.094 1.00 0.00 H +ATOM 1150 CA LEU A 75 -20.134 7.784 20.216 1.00 0.00 C +ATOM 1151 HA LEU A 75 -21.050 7.196 20.187 1.00 0.00 H +ATOM 1152 CB LEU A 75 -18.933 6.843 20.171 1.00 0.00 C +ATOM 1153 HB2 LEU A 75 -18.987 6.288 19.233 1.00 0.00 H +ATOM 1154 HB3 LEU A 75 -18.037 7.465 20.114 1.00 0.00 H +ATOM 1155 CG LEU A 75 -18.717 5.840 21.303 1.00 0.00 C +ATOM 1156 HG LEU A 75 -18.669 6.367 22.252 1.00 0.00 H +ATOM 1157 CD1 LEU A 75 -19.872 4.854 21.350 1.00 0.00 C +ATOM 1158 HD11 LEU A 75 -19.636 4.032 22.027 1.00 0.00 H +ATOM 1159 HD12 LEU A 75 -20.771 5.342 21.713 1.00 0.00 H +ATOM 1160 HD13 LEU A 75 -20.042 4.448 20.354 1.00 0.00 H +ATOM 1161 CD2 LEU A 75 -17.388 5.107 21.088 1.00 0.00 C +ATOM 1162 HD21 LEU A 75 -17.212 4.416 21.913 1.00 0.00 H +ATOM 1163 HD22 LEU A 75 -17.413 4.544 20.155 1.00 0.00 H +ATOM 1164 HD23 LEU A 75 -16.567 5.824 21.054 1.00 0.00 H +ATOM 1165 C LEU A 75 -20.092 8.611 21.497 1.00 0.00 C +ATOM 1166 O LEU A 75 -19.382 9.622 21.577 1.00 0.00 O +ATOM 1167 N LYS A 76 -20.911 8.227 22.465 1.00 0.00 N +ATOM 1168 H LYS A 76 -21.494 7.409 22.345 1.00 0.00 H +ATOM 1169 CA LYS A 76 -20.939 8.916 23.741 1.00 0.00 C +ATOM 1170 HA LYS A 76 -19.913 9.111 24.060 1.00 0.00 H +ATOM 1171 CB LYS A 76 -21.665 10.261 23.632 1.00 0.00 C +ATOM 1172 HB2 LYS A 76 -21.512 10.801 24.568 1.00 0.00 H +ATOM 1173 HB3 LYS A 76 -21.198 10.858 22.849 1.00 0.00 H +ATOM 1174 CG LYS A 76 -23.143 10.162 23.371 1.00 0.00 C +ATOM 1175 HG2 LYS A 76 -23.337 9.606 22.453 1.00 0.00 H +ATOM 1176 HG3 LYS A 76 -23.611 9.637 24.203 1.00 0.00 H +ATOM 1177 CD LYS A 76 -23.762 11.546 23.317 1.00 0.00 C +ATOM 1178 HD2 LYS A 76 -24.843 11.459 23.438 1.00 0.00 H +ATOM 1179 HD3 LYS A 76 -23.380 12.160 24.134 1.00 0.00 H +ATOM 1180 CE LYS A 76 -23.470 12.226 21.995 1.00 0.00 C +ATOM 1181 HE2 LYS A 76 -23.790 13.267 22.053 1.00 0.00 H +ATOM 1182 HE3 LYS A 76 -22.396 12.206 21.805 1.00 0.00 H +ATOM 1183 NZ LYS A 76 -24.196 11.551 20.874 1.00 0.00 N +ATOM 1184 HZ1 LYS A 76 -23.967 10.567 20.858 1.00 0.00 H +ATOM 1185 HZ2 LYS A 76 -25.194 11.648 21.001 1.00 0.00 H +ATOM 1186 HZ3 LYS A 76 -23.935 11.963 19.989 1.00 0.00 H +ATOM 1187 C LYS A 76 -21.580 8.005 24.777 1.00 0.00 C +ATOM 1188 O LYS A 76 -21.984 6.883 24.459 1.00 0.00 O +ATOM 1189 N GLY A 77 -21.629 8.469 26.018 1.00 0.00 N +ATOM 1190 H GLY A 77 -21.231 9.369 26.245 1.00 0.00 H +ATOM 1191 CA GLY A 77 -22.198 7.668 27.079 1.00 0.00 C +ATOM 1192 HA2 GLY A 77 -22.519 8.313 27.896 1.00 0.00 H +ATOM 1193 HA3 GLY A 77 -23.060 7.102 26.721 1.00 0.00 H +ATOM 1194 C GLY A 77 -21.128 6.728 27.584 1.00 0.00 C +ATOM 1195 O GLY A 77 -19.939 7.015 27.429 1.00 0.00 O +ATOM 1196 N GLY A 78 -21.535 5.596 28.149 1.00 0.00 N +ATOM 1197 H GLY A 78 -22.519 5.386 28.230 1.00 0.00 H +ATOM 1198 CA GLY A 78 -20.570 4.646 28.668 1.00 0.00 C +ATOM 1199 HA2 GLY A 78 -20.999 3.805 29.144 1.00 0.00 H +ATOM 1200 HA3 GLY A 78 -20.015 4.268 27.815 1.00 0.00 H +ATOM 1201 C GLY A 78 -19.639 5.365 29.620 1.00 0.00 C +ATOM 1202 O GLY A 78 -20.088 6.229 30.375 1.00 0.00 O +ATOM 1203 N PRO A 79 -18.330 5.071 29.577 1.00 0.00 N +ATOM 1204 CD PRO A 79 -17.690 4.038 28.736 1.00 0.00 C +ATOM 1205 HD2 PRO A 79 -17.878 4.205 27.676 1.00 0.00 H +ATOM 1206 HD3 PRO A 79 -18.020 3.048 29.044 1.00 0.00 H +ATOM 1207 CG PRO A 79 -16.212 4.217 29.046 1.00 0.00 C +ATOM 1208 HG2 PRO A 79 -15.773 4.975 28.395 1.00 0.00 H +ATOM 1209 HG3 PRO A 79 -15.681 3.276 28.935 1.00 0.00 H +ATOM 1210 CB PRO A 79 -16.231 4.688 30.492 1.00 0.00 C +ATOM 1211 HB2 PRO A 79 -15.274 5.121 30.788 1.00 0.00 H +ATOM 1212 HB3 PRO A 79 -16.487 3.859 31.148 1.00 0.00 H +ATOM 1213 CA PRO A 79 -17.350 5.716 30.458 1.00 0.00 C +ATOM 1214 HA PRO A 79 -17.753 5.876 31.458 1.00 0.00 H +ATOM 1215 C PRO A 79 -16.844 7.036 29.874 1.00 0.00 C +ATOM 1216 O PRO A 79 -15.965 7.685 30.444 1.00 0.00 O +ATOM 1217 N LEU A 80 -17.410 7.436 28.743 1.00 0.00 N +ATOM 1218 H LEU A 80 -18.159 6.899 28.332 1.00 0.00 H +ATOM 1219 CA LEU A 80 -16.976 8.639 28.058 1.00 0.00 C +ATOM 1220 HA LEU A 80 -15.898 8.734 28.198 1.00 0.00 H +ATOM 1221 CB LEU A 80 -17.222 8.497 26.545 1.00 0.00 C +ATOM 1222 HB2 LEU A 80 -18.294 8.571 26.365 1.00 0.00 H +ATOM 1223 HB3 LEU A 80 -16.774 9.362 26.055 1.00 0.00 H +ATOM 1224 CG LEU A 80 -16.702 7.235 25.843 1.00 0.00 C +ATOM 1225 HG LEU A 80 -17.156 6.356 26.302 1.00 0.00 H +ATOM 1226 CD1 LEU A 80 -17.102 7.251 24.381 1.00 0.00 C +ATOM 1227 HD11 LEU A 80 -16.764 6.333 23.901 1.00 0.00 H +ATOM 1228 HD12 LEU A 80 -18.187 7.314 24.302 1.00 0.00 H +ATOM 1229 HD13 LEU A 80 -16.652 8.103 23.872 1.00 0.00 H +ATOM 1230 CD2 LEU A 80 -15.199 7.129 25.983 1.00 0.00 C +ATOM 1231 HD21 LEU A 80 -14.844 6.238 25.466 1.00 0.00 H +ATOM 1232 HD22 LEU A 80 -14.715 8.005 25.550 1.00 0.00 H +ATOM 1233 HD23 LEU A 80 -14.923 7.049 27.033 1.00 0.00 H +ATOM 1234 C LEU A 80 -17.608 9.928 28.538 1.00 0.00 C +ATOM 1235 O LEU A 80 -18.755 9.957 28.972 1.00 0.00 O +ATOM 1236 N ASP A 81 -16.832 10.998 28.445 1.00 0.00 N +ATOM 1237 H ASP A 81 -15.885 10.898 28.112 1.00 0.00 H +ATOM 1238 CA ASP A 81 -17.286 12.329 28.788 1.00 0.00 C +ATOM 1239 HA ASP A 81 -18.318 12.337 29.140 1.00 0.00 H +ATOM 1240 CB ASP A 81 -16.375 12.968 29.833 1.00 0.00 C +ATOM 1241 HB2 ASP A 81 -15.348 12.987 29.461 1.00 0.00 H +ATOM 1242 HB3 ASP A 81 -16.695 13.998 29.994 1.00 0.00 H +ATOM 1243 CG ASP A 81 -16.410 12.239 31.163 1.00 0.00 C +ATOM 1244 OD1 ASP A 81 -17.527 12.012 31.690 1.00 0.00 O +ATOM 1245 OD2 ASP A 81 -15.318 11.887 31.675 1.00 0.00 O +ATOM 1246 C ASP A 81 -17.162 13.078 27.470 1.00 0.00 C +ATOM 1247 O ASP A 81 -16.085 13.119 26.871 1.00 0.00 O +ATOM 1248 N GLY A 82 -18.275 13.595 26.971 1.00 0.00 N +ATOM 1249 H GLY A 82 -19.152 13.507 27.463 1.00 0.00 H +ATOM 1250 CA GLY A 82 -18.225 14.323 25.718 1.00 0.00 C +ATOM 1251 HA2 GLY A 82 -18.967 15.120 25.759 1.00 0.00 H +ATOM 1252 HA3 GLY A 82 -17.253 14.799 25.581 1.00 0.00 H +ATOM 1253 C GLY A 82 -18.531 13.460 24.511 1.00 0.00 C +ATOM 1254 O GLY A 82 -18.856 12.276 24.633 1.00 0.00 O +ATOM 1255 N THR A 83 -18.418 14.061 23.337 1.00 0.00 N +ATOM 1256 H THR A 83 -18.123 15.025 23.291 1.00 0.00 H +ATOM 1257 CA THR A 83 -18.709 13.373 22.094 1.00 0.00 C +ATOM 1258 HA THR A 83 -19.274 12.464 22.304 1.00 0.00 H +ATOM 1259 CB THR A 83 -19.600 14.264 21.224 1.00 0.00 C +ATOM 1260 HB THR A 83 -19.033 15.135 20.893 1.00 0.00 H +ATOM 1261 CG2 THR A 83 -20.120 13.510 20.017 1.00 0.00 C +ATOM 1262 HG21 THR A 83 -20.818 14.145 19.471 1.00 0.00 H +ATOM 1263 HG22 THR A 83 -19.303 13.246 19.345 1.00 0.00 H +ATOM 1264 HG23 THR A 83 -20.640 12.613 20.351 1.00 0.00 H +ATOM 1265 OG1 THR A 83 -20.714 14.708 22.012 1.00 0.00 O +ATOM 1266 HG1 THR A 83 -21.096 15.475 21.578 1.00 0.00 H +ATOM 1267 C THR A 83 -17.443 12.982 21.336 1.00 0.00 C +ATOM 1268 O THR A 83 -16.469 13.738 21.295 1.00 0.00 O +ATOM 1269 N TYR A 84 -17.455 11.774 20.787 1.00 0.00 N +ATOM 1270 H TYR A 84 -18.267 11.183 20.904 1.00 0.00 H +ATOM 1271 CA TYR A 84 -16.342 11.242 20.018 1.00 0.00 C +ATOM 1272 HA TYR A 84 -15.552 11.979 19.978 1.00 0.00 H +ATOM 1273 CB TYR A 84 -15.791 9.985 20.697 1.00 0.00 C +ATOM 1274 HB2 TYR A 84 -16.594 9.276 20.904 1.00 0.00 H +ATOM 1275 HB3 TYR A 84 -15.100 9.534 20.014 1.00 0.00 H +ATOM 1276 CG TYR A 84 -14.985 10.236 21.960 1.00 0.00 C +ATOM 1277 CD1 TYR A 84 -15.609 10.617 23.149 1.00 0.00 C +ATOM 1278 HD1 TYR A 84 -16.680 10.750 23.181 1.00 0.00 H +ATOM 1279 CE1 TYR A 84 -14.875 10.814 24.309 1.00 0.00 C +ATOM 1280 HE1 TYR A 84 -15.374 11.103 25.223 1.00 0.00 H +ATOM 1281 CZ TYR A 84 -13.498 10.627 24.292 1.00 0.00 C +ATOM 1282 OH TYR A 84 -12.772 10.796 25.447 1.00 0.00 O +ATOM 1283 HH TYR A 84 -13.309 11.069 26.195 1.00 0.00 H +ATOM 1284 CE2 TYR A 84 -12.854 10.251 23.123 1.00 0.00 C +ATOM 1285 HE2 TYR A 84 -11.787 10.100 23.120 1.00 0.00 H +ATOM 1286 CD2 TYR A 84 -13.598 10.060 21.970 1.00 0.00 C +ATOM 1287 HD2 TYR A 84 -13.086 9.769 21.065 1.00 0.00 H +ATOM 1288 C TYR A 84 -16.812 10.908 18.595 1.00 0.00 C +ATOM 1289 O TYR A 84 -17.739 10.113 18.412 1.00 0.00 O +ATOM 1290 N ARG A 85 -16.178 11.526 17.599 1.00 0.00 N +ATOM 1291 H ARG A 85 -15.416 12.155 17.816 1.00 0.00 H +ATOM 1292 CA ARG A 85 -16.507 11.315 16.180 1.00 0.00 C +ATOM 1293 HA ARG A 85 -17.582 11.156 16.087 1.00 0.00 H +ATOM 1294 CB ARG A 85 -16.138 12.543 15.349 1.00 0.00 C +ATOM 1295 HB2 ARG A 85 -15.182 12.936 15.702 1.00 0.00 H +ATOM 1296 HB3 ARG A 85 -15.998 12.235 14.310 1.00 0.00 H +ATOM 1297 CG ARG A 85 -17.154 13.630 15.337 1.00 0.00 C +ATOM 1298 HG2 ARG A 85 -18.096 13.251 14.938 1.00 0.00 H +ATOM 1299 HG3 ARG A 85 -17.321 13.968 16.357 1.00 0.00 H +ATOM 1300 CD ARG A 85 -16.679 14.773 14.471 1.00 0.00 C +ATOM 1301 HD2 ARG A 85 -15.636 14.987 14.709 1.00 0.00 H +ATOM 1302 HD3 ARG A 85 -16.756 14.495 13.419 1.00 0.00 H +ATOM 1303 NE ARG A 85 -17.481 15.956 14.732 1.00 0.00 N +ATOM 1304 HE ARG A 85 -18.366 15.816 15.201 1.00 0.00 H +ATOM 1305 CZ ARG A 85 -17.115 17.200 14.440 1.00 0.00 C +ATOM 1306 NH1 ARG A 85 -15.940 17.443 13.859 1.00 0.00 N +ATOM 1307 HH11 ARG A 85 -15.659 18.389 13.655 1.00 0.00 H +ATOM 1308 HH12 ARG A 85 -15.358 16.669 13.566 1.00 0.00 H +ATOM 1309 NH2 ARG A 85 -17.929 18.204 14.741 1.00 0.00 N +ATOM 1310 HH21 ARG A 85 -18.800 18.014 15.217 1.00 0.00 H +ATOM 1311 HH22 ARG A 85 -17.659 19.151 14.527 1.00 0.00 H +ATOM 1312 C ARG A 85 -15.804 10.133 15.530 1.00 0.00 C +ATOM 1313 O ARG A 85 -14.591 9.974 15.671 1.00 0.00 O +ATOM 1314 N LEU A 86 -16.563 9.342 14.779 1.00 0.00 N +ATOM 1315 H LEU A 86 -17.547 9.541 14.675 1.00 0.00 H +ATOM 1316 CA LEU A 86 -16.014 8.203 14.060 1.00 0.00 C +ATOM 1317 HA LEU A 86 -15.378 7.624 14.728 1.00 0.00 H +ATOM 1318 CB LEU A 86 -17.138 7.304 13.527 1.00 0.00 C +ATOM 1319 HB2 LEU A 86 -17.699 6.915 14.379 1.00 0.00 H +ATOM 1320 HB3 LEU A 86 -17.814 7.945 12.964 1.00 0.00 H +ATOM 1321 CG LEU A 86 -16.758 6.128 12.606 1.00 0.00 C +ATOM 1322 HG LEU A 86 -16.168 6.497 11.767 1.00 0.00 H +ATOM 1323 CD1 LEU A 86 -15.922 5.107 13.379 1.00 0.00 C +ATOM 1324 HD11 LEU A 86 -15.730 4.237 12.751 1.00 0.00 H +ATOM 1325 HD12 LEU A 86 -14.965 5.541 13.643 1.00 0.00 H +ATOM 1326 HD13 LEU A 86 -16.445 4.791 14.282 1.00 0.00 H +ATOM 1327 CD2 LEU A 86 -18.014 5.461 12.033 1.00 0.00 C +ATOM 1328 HD21 LEU A 86 -17.727 4.632 11.386 1.00 0.00 H +ATOM 1329 HD22 LEU A 86 -18.644 5.084 12.839 1.00 0.00 H +ATOM 1330 HD23 LEU A 86 -18.578 6.182 11.441 1.00 0.00 H +ATOM 1331 C LEU A 86 -15.196 8.758 12.884 1.00 0.00 C +ATOM 1332 O LEU A 86 -15.682 9.568 12.091 1.00 0.00 O +ATOM 1333 N ILE A 87 -13.942 8.347 12.801 1.00 0.00 N +ATOM 1334 H ILE A 87 -13.568 7.711 13.491 1.00 0.00 H +ATOM 1335 CA ILE A 87 -13.087 8.793 11.725 1.00 0.00 C +ATOM 1336 HA ILE A 87 -13.593 9.537 11.110 1.00 0.00 H +ATOM 1337 CB ILE A 87 -11.813 9.471 12.278 1.00 0.00 C +ATOM 1338 HB ILE A 87 -12.131 10.330 12.868 1.00 0.00 H +ATOM 1339 CG2 ILE A 87 -11.038 8.518 13.189 1.00 0.00 C +ATOM 1340 HG21 ILE A 87 -10.234 9.059 13.687 1.00 0.00 H +ATOM 1341 HG22 ILE A 87 -11.668 8.116 13.975 1.00 0.00 H +ATOM 1342 HG23 ILE A 87 -10.591 7.714 12.615 1.00 0.00 H +ATOM 1343 CG1 ILE A 87 -10.940 9.983 11.127 1.00 0.00 C +ATOM 1344 HG12 ILE A 87 -10.599 9.149 10.513 1.00 0.00 H +ATOM 1345 HG13 ILE A 87 -11.541 10.644 10.500 1.00 0.00 H +ATOM 1346 CD1 ILE A 87 -9.703 10.755 11.581 1.00 0.00 C +ATOM 1347 HD11 ILE A 87 -8.998 10.095 12.086 1.00 0.00 H +ATOM 1348 HD12 ILE A 87 -9.207 11.183 10.710 1.00 0.00 H +ATOM 1349 HD13 ILE A 87 -9.996 11.562 12.253 1.00 0.00 H +ATOM 1350 C ILE A 87 -12.754 7.611 10.797 1.00 0.00 C +ATOM 1351 O ILE A 87 -12.686 7.774 9.576 1.00 0.00 O +ATOM 1352 N GLN A 88 -12.634 6.411 11.366 1.00 0.00 N +ATOM 1353 H GLN A 88 -12.739 6.308 12.365 1.00 0.00 H +ATOM 1354 CA GLN A 88 -12.307 5.228 10.575 1.00 0.00 C +ATOM 1355 HA GLN A 88 -12.992 5.197 9.733 1.00 0.00 H +ATOM 1356 CB GLN A 88 -10.858 5.323 10.044 1.00 0.00 C +ATOM 1357 HB2 GLN A 88 -10.658 4.475 9.389 1.00 0.00 H +ATOM 1358 HB3 GLN A 88 -10.771 6.199 9.404 1.00 0.00 H +ATOM 1359 CG GLN A 88 -9.742 5.421 11.122 1.00 0.00 C +ATOM 1360 HG2 GLN A 88 -9.075 6.240 10.847 1.00 0.00 H +ATOM 1361 HG3 GLN A 88 -10.168 5.656 12.091 1.00 0.00 H +ATOM 1362 CD GLN A 88 -8.918 4.140 11.267 1.00 0.00 C +ATOM 1363 OE1 GLN A 88 -9.437 3.040 11.138 1.00 0.00 O +ATOM 1364 NE2 GLN A 88 -7.628 4.287 11.539 1.00 0.00 N +ATOM 1365 HE21 GLN A 88 -7.052 3.466 11.652 1.00 0.00 H +ATOM 1366 HE22 GLN A 88 -7.236 5.211 11.640 1.00 0.00 H +ATOM 1367 C GLN A 88 -12.453 3.930 11.350 1.00 0.00 C +ATOM 1368 O GLN A 88 -12.549 3.941 12.580 1.00 0.00 O +ATOM 1369 N PHE A 89 -12.523 2.824 10.614 1.00 0.00 N +ATOM 1370 H PHE A 89 -12.461 2.888 9.607 1.00 0.00 H +ATOM 1371 CA PHE A 89 -12.569 1.499 11.213 1.00 0.00 C +ATOM 1372 HA PHE A 89 -12.116 1.610 12.188 1.00 0.00 H +ATOM 1373 CB PHE A 89 -14.006 0.963 11.399 1.00 0.00 C +ATOM 1374 HB2 PHE A 89 -13.981 0.165 12.139 1.00 0.00 H +ATOM 1375 HB3 PHE A 89 -14.608 1.772 11.807 1.00 0.00 H +ATOM 1376 CG PHE A 89 -14.666 0.410 10.149 1.00 0.00 C +ATOM 1377 CD1 PHE A 89 -14.221 -0.772 9.557 1.00 0.00 C +ATOM 1378 HD1 PHE A 89 -13.367 -1.299 9.951 1.00 0.00 H +ATOM 1379 CE1 PHE A 89 -14.916 -1.350 8.493 1.00 0.00 C +ATOM 1380 HE1 PHE A 89 -14.561 -2.256 8.038 1.00 0.00 H +ATOM 1381 CZ PHE A 89 -16.069 -0.748 8.006 1.00 0.00 C +ATOM 1382 HZ PHE A 89 -16.608 -1.192 7.182 1.00 0.00 H +ATOM 1383 CE2 PHE A 89 -16.523 0.437 8.582 1.00 0.00 C +ATOM 1384 HE2 PHE A 89 -17.418 0.912 8.213 1.00 0.00 H +ATOM 1385 CD2 PHE A 89 -15.820 1.009 9.644 1.00 0.00 C +ATOM 1386 HD2 PHE A 89 -16.203 1.905 10.109 1.00 0.00 H +ATOM 1387 C PHE A 89 -11.670 0.562 10.409 1.00 0.00 C +ATOM 1388 O PHE A 89 -11.474 0.764 9.204 1.00 0.00 O +ATOM 1389 N HD1 A 90 -11.070 -0.411 11.090 1.00 0.00 N +ATOM 1390 H HD1 A 90 -11.247 -0.508 12.081 1.00 0.00 H +ATOM 1391 CA HD1 A 90 -10.182 -1.384 10.459 1.00 0.00 C +ATOM 1392 HA HD1 A 90 -10.500 -1.569 9.432 1.00 0.00 H +ATOM 1393 CB HD1 A 90 -8.738 -0.869 10.443 1.00 0.00 C +ATOM 1394 HB2 HD1 A 90 -8.075 -1.578 9.947 1.00 0.00 H +ATOM 1395 HB3 HD1 A 90 -8.765 0.052 9.875 1.00 0.00 H +ATOM 1396 CG HD1 A 90 -8.217 -0.552 11.833 1.00 0.00 C +ATOM 1397 ND1 HD1 A 90 -8.407 0.675 12.316 1.00 0.00 N +ATOM 1398 HD1 HD1 A 90 -8.864 1.421 11.811 1.00 0.00 H +ATOM 1399 CE1 HD1 A 90 -7.926 0.778 13.583 1.00 0.00 C +ATOM 1400 HE1 HD1 A 90 -7.949 1.655 14.210 1.00 0.00 H +ATOM 1401 NE2 HD1 A 90 -7.409 -0.432 13.920 1.00 0.00 N +ATOM 1402 CD2 HD1 A 90 -7.572 -1.281 12.857 1.00 0.00 C +ATOM 1403 HD2 HD1 A 90 -7.293 -2.321 12.804 1.00 0.00 H +ATOM 1404 C HD1 A 90 -10.268 -2.695 11.232 1.00 0.00 C +ATOM 1405 O HD1 A 90 -10.977 -2.784 12.236 1.00 0.00 O +ATOM 1406 N PHE A 91 -9.551 -3.709 10.763 1.00 0.00 N +ATOM 1407 H PHE A 91 -8.974 -3.581 9.944 1.00 0.00 H +ATOM 1408 CA PHE A 91 -9.567 -5.022 11.394 1.00 0.00 C +ATOM 1409 HA PHE A 91 -10.094 -4.975 12.338 1.00 0.00 H +ATOM 1410 CB PHE A 91 -10.259 -6.049 10.477 1.00 0.00 C +ATOM 1411 HB2 PHE A 91 -9.731 -6.088 9.525 1.00 0.00 H +ATOM 1412 HB3 PHE A 91 -10.190 -7.040 10.927 1.00 0.00 H +ATOM 1413 CG PHE A 91 -11.722 -5.771 10.193 1.00 0.00 C +ATOM 1414 CD1 PHE A 91 -12.099 -4.932 9.141 1.00 0.00 C +ATOM 1415 HD1 PHE A 91 -11.340 -4.438 8.552 1.00 0.00 H +ATOM 1416 CE1 PHE A 91 -13.450 -4.752 8.813 1.00 0.00 C +ATOM 1417 HE1 PHE A 91 -13.717 -4.151 7.962 1.00 0.00 H +ATOM 1418 CZ PHE A 91 -14.441 -5.414 9.545 1.00 0.00 C +ATOM 1419 HZ PHE A 91 -15.483 -5.278 9.294 1.00 0.00 H +ATOM 1420 CE2 PHE A 91 -14.077 -6.249 10.601 1.00 0.00 C +ATOM 1421 HE2 PHE A 91 -14.841 -6.745 11.178 1.00 0.00 H +ATOM 1422 CD2 PHE A 91 -12.723 -6.422 10.920 1.00 0.00 C +ATOM 1423 HD2 PHE A 91 -12.453 -7.080 11.733 1.00 0.00 H +ATOM 1424 C PHE A 91 -8.148 -5.522 11.627 1.00 0.00 C +ATOM 1425 O PHE A 91 -7.187 -4.959 11.105 1.00 0.00 O +ATOM 1426 N HD2 A 92 -8.044 -6.591 12.409 1.00 0.00 N +ATOM 1427 H HD2 A 92 -8.884 -6.963 12.831 1.00 0.00 H +ATOM 1428 CA HD2 A 92 -6.790 -7.292 12.687 1.00 0.00 C +ATOM 1429 HA HD2 A 92 -6.023 -7.049 11.952 1.00 0.00 H +ATOM 1430 CB HD2 A 92 -6.286 -7.042 14.112 1.00 0.00 C +ATOM 1431 HB2 HD2 A 92 -7.032 -7.386 14.831 1.00 0.00 H +ATOM 1432 HB3 HD2 A 92 -5.376 -7.621 14.266 1.00 0.00 H +ATOM 1433 CG HD2 A 92 -6.006 -5.584 14.379 1.00 0.00 C +ATOM 1434 ND1 HD2 A 92 -4.755 -5.137 14.269 1.00 0.00 N +ATOM 1435 HD1 HD2 A 92 -3.955 -5.716 14.055 1.00 0.00 H +ATOM 1436 CE1 HD2 A 92 -4.707 -3.799 14.496 1.00 0.00 C +ATOM 1437 HE1 HD2 A 92 -3.816 -3.187 14.507 1.00 0.00 H +ATOM 1438 NE2 HD2 A 92 -5.970 -3.385 14.760 1.00 0.00 N +ATOM 1439 CD2 HD2 A 92 -6.799 -4.466 14.694 1.00 0.00 C +ATOM 1440 HD2 HD2 A 92 -7.869 -4.468 14.843 1.00 0.00 H +ATOM 1441 C HD2 A 92 -7.254 -8.739 12.545 1.00 0.00 C +ATOM 1442 O HD2 A 92 -8.341 -9.081 13.015 1.00 0.00 O +ATOM 1443 N TRP A 93 -6.489 -9.569 11.848 1.00 0.00 N +ATOM 1444 H TRP A 93 -5.609 -9.260 11.461 1.00 0.00 H +ATOM 1445 CA TRP A 93 -6.893 -10.956 11.654 1.00 0.00 C +ATOM 1446 HA TRP A 93 -7.498 -11.279 12.501 1.00 0.00 H +ATOM 1447 CB TRP A 93 -7.757 -11.103 10.383 1.00 0.00 C +ATOM 1448 HB2 TRP A 93 -8.081 -12.140 10.284 1.00 0.00 H +ATOM 1449 HB3 TRP A 93 -8.656 -10.499 10.507 1.00 0.00 H +ATOM 1450 CG TRP A 93 -7.077 -10.674 9.086 1.00 0.00 C +ATOM 1451 CD1 TRP A 93 -6.399 -11.477 8.207 1.00 0.00 C +ATOM 1452 HD1 TRP A 93 -6.249 -12.538 8.331 1.00 0.00 H +ATOM 1453 NE1 TRP A 93 -5.939 -10.733 7.143 1.00 0.00 N +ATOM 1454 HE1 TRP A 93 -5.375 -11.099 6.388 1.00 0.00 H +ATOM 1455 CE2 TRP A 93 -6.312 -9.427 7.316 1.00 0.00 C +ATOM 1456 CZ2 TRP A 93 -6.080 -8.311 6.510 1.00 0.00 C +ATOM 1457 HZ2 TRP A 93 -5.522 -8.399 5.590 1.00 0.00 H +ATOM 1458 CH2 TRP A 93 -6.576 -7.102 6.935 1.00 0.00 C +ATOM 1459 HH2 TRP A 93 -6.406 -6.222 6.334 1.00 0.00 H +ATOM 1460 CZ3 TRP A 93 -7.294 -6.986 8.137 1.00 0.00 C +ATOM 1461 HZ3 TRP A 93 -7.667 -6.018 8.438 1.00 0.00 H +ATOM 1462 CE3 TRP A 93 -7.529 -8.104 8.945 1.00 0.00 C +ATOM 1463 HE3 TRP A 93 -8.083 -8.014 9.866 1.00 0.00 H +ATOM 1464 CD2 TRP A 93 -7.031 -9.349 8.533 1.00 0.00 C +ATOM 1465 C TRP A 93 -5.696 -11.885 11.605 1.00 0.00 C +ATOM 1466 O TRP A 93 -4.552 -11.434 11.549 1.00 0.00 O +ATOM 1467 N GLY A 94 -5.957 -13.182 11.652 1.00 0.00 N +ATOM 1468 H GLY A 94 -6.908 -13.516 11.723 1.00 0.00 H +ATOM 1469 CA GLY A 94 -4.874 -14.140 11.625 1.00 0.00 C +ATOM 1470 HA2 GLY A 94 -3.923 -13.644 11.768 1.00 0.00 H +ATOM 1471 HA3 GLY A 94 -5.007 -14.828 12.458 1.00 0.00 H +ATOM 1472 C GLY A 94 -4.799 -14.951 10.347 1.00 0.00 C +ATOM 1473 O GLY A 94 -5.541 -14.704 9.402 1.00 0.00 O +ATOM 1474 N SER A 95 -3.846 -15.873 10.301 1.00 0.00 N +ATOM 1475 H SER A 95 -3.213 -15.979 11.082 1.00 0.00 H +ATOM 1476 CA SER A 95 -3.680 -16.756 9.155 1.00 0.00 C +ATOM 1477 HA SER A 95 -3.986 -16.256 8.235 1.00 0.00 H +ATOM 1478 CB SER A 95 -2.216 -17.168 9.021 1.00 0.00 C +ATOM 1479 HB2 SER A 95 -2.135 -18.035 8.365 1.00 0.00 H +ATOM 1480 HB3 SER A 95 -1.647 -16.348 8.587 1.00 0.00 H +ATOM 1481 OG SER A 95 -1.662 -17.473 10.289 1.00 0.00 O +ATOM 1482 HG SER A 95 -1.129 -16.723 10.583 1.00 0.00 H +ATOM 1483 C SER A 95 -4.555 -17.991 9.365 1.00 0.00 C +ATOM 1484 O SER A 95 -4.841 -18.725 8.426 1.00 0.00 O +ATOM 1485 N LEU A 96 -4.970 -18.212 10.610 1.00 0.00 N +ATOM 1486 H LEU A 96 -4.705 -17.571 11.343 1.00 0.00 H +ATOM 1487 CA LEU A 96 -5.812 -19.345 10.982 1.00 0.00 C +ATOM 1488 HA LEU A 96 -6.212 -19.850 10.102 1.00 0.00 H +ATOM 1489 CB LEU A 96 -5.005 -20.332 11.824 1.00 0.00 C +ATOM 1490 HB2 LEU A 96 -4.707 -19.801 12.730 1.00 0.00 H +ATOM 1491 HB3 LEU A 96 -5.655 -21.150 12.138 1.00 0.00 H +ATOM 1492 CG LEU A 96 -3.743 -20.910 11.179 1.00 0.00 C +ATOM 1493 HG LEU A 96 -3.238 -20.141 10.596 1.00 0.00 H +ATOM 1494 CD1 LEU A 96 -2.747 -21.365 12.243 1.00 0.00 C +ATOM 1495 HD11 LEU A 96 -1.854 -21.767 11.765 1.00 0.00 H +ATOM 1496 HD12 LEU A 96 -2.456 -20.517 12.864 1.00 0.00 H +ATOM 1497 HD13 LEU A 96 -3.196 -22.135 12.872 1.00 0.00 H +ATOM 1498 CD2 LEU A 96 -4.112 -22.044 10.239 1.00 0.00 C +ATOM 1499 HD21 LEU A 96 -3.212 -22.428 9.758 1.00 0.00 H +ATOM 1500 HD22 LEU A 96 -4.595 -22.852 10.790 1.00 0.00 H +ATOM 1501 HD23 LEU A 96 -4.788 -21.680 9.466 1.00 0.00 H +ATOM 1502 C LEU A 96 -6.969 -18.785 11.811 1.00 0.00 C +ATOM 1503 O LEU A 96 -6.820 -17.749 12.444 1.00 0.00 O +ATOM 1504 N ASP A 97 -8.096 -19.482 11.851 1.00 0.00 N +ATOM 1505 H ASP A 97 -8.184 -20.338 11.323 1.00 0.00 H +ATOM 1506 CA ASP A 97 -9.260 -19.003 12.602 1.00 0.00 C +ATOM 1507 HA ASP A 97 -9.490 -17.996 12.248 1.00 0.00 H +ATOM 1508 CB ASP A 97 -10.478 -19.888 12.319 1.00 0.00 C +ATOM 1509 HB2 ASP A 97 -10.236 -20.923 12.567 1.00 0.00 H +ATOM 1510 HB3 ASP A 97 -11.308 -19.571 12.953 1.00 0.00 H +ATOM 1511 CG ASP A 97 -10.953 -19.808 10.866 1.00 0.00 C +ATOM 1512 OD1 ASP A 97 -10.602 -18.857 10.134 1.00 0.00 O +ATOM 1513 OD2 ASP A 97 -11.715 -20.703 10.461 1.00 0.00 O +ATOM 1514 C ASP A 97 -9.079 -18.892 14.120 1.00 0.00 C +ATOM 1515 O ASP A 97 -9.869 -18.238 14.789 1.00 0.00 O +ATOM 1516 N GLY A 98 -8.044 -19.534 14.651 1.00 0.00 N +ATOM 1517 H GLY A 98 -7.419 -20.057 14.056 1.00 0.00 H +ATOM 1518 CA GLY A 98 -7.793 -19.518 16.084 1.00 0.00 C +ATOM 1519 HA2 GLY A 98 -8.744 -19.518 16.618 1.00 0.00 H +ATOM 1520 HA3 GLY A 98 -7.281 -20.446 16.336 1.00 0.00 H +ATOM 1521 C GLY A 98 -6.952 -18.372 16.616 1.00 0.00 C +ATOM 1522 O GLY A 98 -6.551 -18.392 17.778 1.00 0.00 O +ATOM 1523 N GLN A 99 -6.634 -17.406 15.764 1.00 0.00 N +ATOM 1524 H GLN A 99 -6.974 -17.434 14.812 1.00 0.00 H +ATOM 1525 CA GLN A 99 -5.856 -16.248 16.179 1.00 0.00 C +ATOM 1526 HA GLN A 99 -6.116 -15.984 17.205 1.00 0.00 H +ATOM 1527 CB GLN A 99 -4.348 -16.526 16.116 1.00 0.00 C +ATOM 1528 HB2 GLN A 99 -3.819 -15.637 16.462 1.00 0.00 H +ATOM 1529 HB3 GLN A 99 -4.132 -17.329 16.822 1.00 0.00 H +ATOM 1530 CG GLN A 99 -3.798 -16.914 14.748 1.00 0.00 C +ATOM 1531 HG2 GLN A 99 -4.308 -17.803 14.377 1.00 0.00 H +ATOM 1532 HG3 GLN A 99 -3.982 -16.099 14.048 1.00 0.00 H +ATOM 1533 CD GLN A 99 -2.307 -17.197 14.793 1.00 0.00 C +ATOM 1534 OE1 GLN A 99 -1.770 -17.579 15.826 1.00 0.00 O +ATOM 1535 NE2 GLN A 99 -1.632 -16.998 13.678 1.00 0.00 N +ATOM 1536 HE21 GLN A 99 -0.633 -17.136 13.677 1.00 0.00 H +ATOM 1537 HE22 GLN A 99 -2.082 -16.595 12.869 1.00 0.00 H +ATOM 1538 C GLN A 99 -6.249 -15.085 15.287 1.00 0.00 C +ATOM 1539 O GLN A 99 -6.880 -15.284 14.254 1.00 0.00 O +ATOM 1540 N GLY A 100 -5.942 -13.871 15.711 1.00 0.00 N +ATOM 1541 H GLY A 100 -5.439 -13.735 16.576 1.00 0.00 H +ATOM 1542 CA GLY A 100 -6.300 -12.714 14.917 1.00 0.00 C +ATOM 1543 HA2 GLY A 100 -5.437 -12.432 14.316 1.00 0.00 H +ATOM 1544 HA3 GLY A 100 -7.120 -12.932 14.254 1.00 0.00 H +ATOM 1545 C GLY A 100 -6.702 -11.529 15.767 1.00 0.00 C +ATOM 1546 O GLY A 100 -6.393 -10.390 15.428 1.00 0.00 O +ATOM 1547 N SER A 101 -7.419 -11.784 16.858 1.00 0.00 N +ATOM 1548 H SER A 101 -7.680 -12.732 17.090 1.00 0.00 H +ATOM 1549 CA SER A 101 -7.833 -10.701 17.745 1.00 0.00 C +ATOM 1550 HA SER A 101 -8.237 -9.891 17.139 1.00 0.00 H +ATOM 1551 CB SER A 101 -8.926 -11.175 18.720 1.00 0.00 C +ATOM 1552 HB2 SER A 101 -9.278 -10.333 19.315 1.00 0.00 H +ATOM 1553 HB3 SER A 101 -9.752 -11.554 18.126 1.00 0.00 H +ATOM 1554 OG SER A 101 -8.449 -12.192 19.588 1.00 0.00 O +ATOM 1555 HG SER A 101 -7.909 -11.770 20.264 1.00 0.00 H +ATOM 1556 C SER A 101 -6.625 -10.183 18.521 1.00 0.00 C +ATOM 1557 O SER A 101 -5.620 -10.881 18.660 1.00 0.00 O +ATOM 1558 N GLU A 102 -6.694 -8.931 18.946 1.00 0.00 N +ATOM 1559 H GLU A 102 -7.536 -8.393 18.795 1.00 0.00 H +ATOM 1560 CA GLU A 102 -5.625 -8.332 19.731 1.00 0.00 C +ATOM 1561 HA GLU A 102 -4.673 -8.821 19.514 1.00 0.00 H +ATOM 1562 CB GLU A 102 -5.478 -6.853 19.382 1.00 0.00 C +ATOM 1563 HB2 GLU A 102 -6.419 -6.331 19.566 1.00 0.00 H +ATOM 1564 HB3 GLU A 102 -4.725 -6.381 19.990 1.00 0.00 H +ATOM 1565 CG GLU A 102 -5.079 -6.651 17.934 1.00 0.00 C +ATOM 1566 HG2 GLU A 102 -4.397 -7.442 17.651 1.00 0.00 H +ATOM 1567 HG3 GLU A 102 -5.963 -6.721 17.298 1.00 0.00 H +ATOM 1568 CD GLU A 102 -4.388 -5.337 17.692 1.00 0.00 C +ATOM 1569 OE1 GLU A 102 -5.009 -4.275 17.909 1.00 0.00 O +ATOM 1570 OE2 GLU A 102 -3.215 -5.378 17.268 1.00 0.00 O +ATOM 1571 C GLU A 102 -5.935 -8.542 21.220 1.00 0.00 C +ATOM 1572 O GLU A 102 -5.106 -9.042 21.976 1.00 0.00 O +ATOM 1573 N HIP A 103 -7.134 -8.143 21.637 1.00 0.00 N +ATOM 1574 H HIP A 103 -7.799 -7.766 20.975 1.00 0.00 H +ATOM 1575 CA HIP A 103 -7.560 -8.353 23.013 1.00 0.00 C +ATOM 1576 HA HIP A 103 -6.744 -8.180 23.716 1.00 0.00 H +ATOM 1577 CB HIP A 103 -8.757 -7.470 23.364 1.00 0.00 C +ATOM 1578 HB2 HIP A 103 -9.515 -7.555 22.584 1.00 0.00 H +ATOM 1579 HB3 HIP A 103 -9.199 -7.826 24.297 1.00 0.00 H +ATOM 1580 CG HIP A 103 -8.405 -6.031 23.550 1.00 0.00 C +ATOM 1581 ND1 HIP A 103 -8.448 -5.113 22.523 1.00 0.00 N +ATOM 1582 HD1 HIP A 103 -8.755 -5.313 21.577 1.00 0.00 H +ATOM 1583 CE1 HIP A 103 -8.062 -3.933 22.972 1.00 0.00 C +ATOM 1584 HE1 HIP A 103 -8.022 -3.024 22.392 1.00 0.00 H +ATOM 1585 NE2 HIP A 103 -7.773 -4.052 24.253 1.00 0.00 N +ATOM 1586 HE2 HIP A 103 -7.613 -3.281 24.869 1.00 0.00 H +ATOM 1587 CD2 HIP A 103 -7.978 -5.354 24.641 1.00 0.00 C +ATOM 1588 HD2 HIP A 103 -7.849 -5.764 25.633 1.00 0.00 H +ATOM 1589 C HIP A 103 -7.990 -9.798 23.064 1.00 0.00 C +ATOM 1590 O HIP A 103 -8.373 -10.366 22.031 1.00 0.00 O +ATOM 1591 N THR A 104 -7.852 -10.409 24.234 1.00 0.00 N +ATOM 1592 H THR A 104 -7.498 -9.897 25.030 1.00 0.00 H +ATOM 1593 CA THR A 104 -8.261 -11.789 24.444 1.00 0.00 C +ATOM 1594 HA THR A 104 -8.809 -12.158 23.579 1.00 0.00 H +ATOM 1595 CB THR A 104 -7.052 -12.720 24.718 1.00 0.00 C +ATOM 1596 HB THR A 104 -7.410 -13.688 25.065 1.00 0.00 H +ATOM 1597 CG2 THR A 104 -6.228 -12.934 23.447 1.00 0.00 C +ATOM 1598 HG21 THR A 104 -5.477 -13.702 23.632 1.00 0.00 H +ATOM 1599 HG22 THR A 104 -6.887 -13.247 22.640 1.00 0.00 H +ATOM 1600 HG23 THR A 104 -5.732 -12.006 23.158 1.00 0.00 H +ATOM 1601 OG1 THR A 104 -6.218 -12.142 25.727 1.00 0.00 O +ATOM 1602 HG1 THR A 104 -6.647 -12.254 26.584 1.00 0.00 H +ATOM 1603 C THR A 104 -9.207 -11.806 25.648 1.00 0.00 C +ATOM 1604 O THR A 104 -9.244 -10.856 26.433 1.00 0.00 O +ATOM 1605 N VAL A 105 -9.995 -12.863 25.780 1.00 0.00 N +ATOM 1606 H VAL A 105 -9.950 -13.622 25.114 1.00 0.00 H +ATOM 1607 CA VAL A 105 -10.932 -12.962 26.901 1.00 0.00 C +ATOM 1608 HA VAL A 105 -10.814 -12.131 27.596 1.00 0.00 H +ATOM 1609 CB VAL A 105 -12.400 -12.973 26.408 1.00 0.00 C +ATOM 1610 HB VAL A 105 -12.568 -13.838 25.764 1.00 0.00 H +ATOM 1611 CG1 VAL A 105 -13.360 -13.049 27.593 1.00 0.00 C +ATOM 1612 HG11 VAL A 105 -14.390 -13.027 27.236 1.00 0.00 H +ATOM 1613 HG12 VAL A 105 -13.210 -13.975 28.149 1.00 0.00 H +ATOM 1614 HG13 VAL A 105 -13.196 -12.202 28.260 1.00 0.00 H +ATOM 1615 CG2 VAL A 105 -12.677 -11.716 25.595 1.00 0.00 C +ATOM 1616 HG21 VAL A 105 -13.729 -11.682 25.312 1.00 0.00 H +ATOM 1617 HG22 VAL A 105 -12.442 -10.828 26.184 1.00 0.00 H +ATOM 1618 HG23 VAL A 105 -12.083 -11.708 24.681 1.00 0.00 H +ATOM 1619 C VAL A 105 -10.599 -14.247 27.630 1.00 0.00 C +ATOM 1620 O VAL A 105 -10.807 -15.330 27.099 1.00 0.00 O +ATOM 1621 N ASP A 106 -10.032 -14.124 28.826 1.00 0.00 N +ATOM 1622 H ASP A 106 -9.870 -13.208 29.218 1.00 0.00 H +ATOM 1623 CA ASP A 106 -9.619 -15.289 29.606 1.00 0.00 C +ATOM 1624 HA ASP A 106 -9.086 -14.945 30.493 1.00 0.00 H +ATOM 1625 CB ASP A 106 -10.827 -16.140 30.025 1.00 0.00 C +ATOM 1626 HB2 ASP A 106 -11.428 -16.447 29.171 1.00 0.00 H +ATOM 1627 HB3 ASP A 106 -10.465 -17.046 30.512 1.00 0.00 H +ATOM 1628 CG ASP A 106 -11.712 -15.438 31.048 1.00 0.00 C +ATOM 1629 OD1 ASP A 106 -11.209 -14.579 31.804 1.00 0.00 O +ATOM 1630 OD2 ASP A 106 -12.914 -15.754 31.096 1.00 0.00 O +ATOM 1631 C ASP A 106 -8.653 -16.110 28.765 1.00 0.00 C +ATOM 1632 O ASP A 106 -8.755 -17.332 28.698 1.00 0.00 O +ATOM 1633 N LYS A 107 -7.741 -15.401 28.099 1.00 0.00 N +ATOM 1634 H LYS A 107 -7.731 -14.397 28.226 1.00 0.00 H +ATOM 1635 CA LYS A 107 -6.730 -15.974 27.218 1.00 0.00 C +ATOM 1636 HA LYS A 107 -6.034 -15.176 26.975 1.00 0.00 H +ATOM 1637 CB LYS A 107 -5.996 -17.135 27.891 1.00 0.00 C +ATOM 1638 HB2 LYS A 107 -6.626 -17.955 28.215 1.00 0.00 H +ATOM 1639 HB3 LYS A 107 -5.350 -17.591 27.139 1.00 0.00 H +ATOM 1640 CG LYS A 107 -5.082 -16.709 29.019 1.00 0.00 C +ATOM 1641 HG2 LYS A 107 -5.670 -16.255 29.818 1.00 0.00 H +ATOM 1642 HG3 LYS A 107 -4.584 -17.596 29.414 1.00 0.00 H +ATOM 1643 CD LYS A 107 -4.041 -15.735 28.520 1.00 0.00 C +ATOM 1644 HD2 LYS A 107 -3.546 -16.144 27.638 1.00 0.00 H +ATOM 1645 HD3 LYS A 107 -4.494 -14.778 28.266 1.00 0.00 H +ATOM 1646 CE LYS A 107 -2.981 -15.463 29.580 1.00 0.00 C +ATOM 1647 HE2 LYS A 107 -2.530 -16.409 29.883 1.00 0.00 H +ATOM 1648 HE3 LYS A 107 -2.205 -14.838 29.135 1.00 0.00 H +ATOM 1649 NZ LYS A 107 -3.517 -14.767 30.783 1.00 0.00 N +ATOM 1650 HZ1 LYS A 107 -4.193 -15.359 31.246 1.00 0.00 H +ATOM 1651 HZ2 LYS A 107 -2.772 -14.546 31.427 1.00 0.00 H +ATOM 1652 HZ3 LYS A 107 -3.990 -13.914 30.511 1.00 0.00 H +ATOM 1653 C LYS A 107 -7.281 -16.418 25.867 1.00 0.00 C +ATOM 1654 O LYS A 107 -6.521 -16.792 24.977 1.00 0.00 O +ATOM 1655 N LYS A 108 -8.595 -16.346 25.698 1.00 0.00 N +ATOM 1656 H LYS A 108 -9.187 -16.048 26.461 1.00 0.00 H +ATOM 1657 CA LYS A 108 -9.218 -16.767 24.450 1.00 0.00 C +ATOM 1658 HA LYS A 108 -8.774 -17.722 24.165 1.00 0.00 H +ATOM 1659 CB LYS A 108 -10.713 -17.017 24.666 1.00 0.00 C +ATOM 1660 HB2 LYS A 108 -10.861 -17.677 25.523 1.00 0.00 H +ATOM 1661 HB3 LYS A 108 -11.175 -16.054 24.873 1.00 0.00 H +ATOM 1662 CG LYS A 108 -11.431 -17.583 23.469 1.00 0.00 C +ATOM 1663 HG2 LYS A 108 -11.103 -17.069 22.567 1.00 0.00 H +ATOM 1664 HG3 LYS A 108 -11.191 -18.643 23.375 1.00 0.00 H +ATOM 1665 CD LYS A 108 -12.925 -17.398 23.609 1.00 0.00 C +ATOM 1666 HD2 LYS A 108 -13.266 -17.861 24.537 1.00 0.00 H +ATOM 1667 HD3 LYS A 108 -13.162 -16.334 23.642 1.00 0.00 H +ATOM 1668 CE LYS A 108 -13.659 -18.040 22.448 1.00 0.00 C +ATOM 1669 HE2 LYS A 108 -13.488 -19.117 22.477 1.00 0.00 H +ATOM 1670 HE3 LYS A 108 -14.728 -17.854 22.562 1.00 0.00 H +ATOM 1671 NZ LYS A 108 -13.201 -17.506 21.142 1.00 0.00 N +ATOM 1672 HZ1 LYS A 108 -13.367 -16.509 21.103 1.00 0.00 H +ATOM 1673 HZ2 LYS A 108 -12.210 -17.676 21.032 1.00 0.00 H +ATOM 1674 HZ3 LYS A 108 -13.701 -17.956 20.390 1.00 0.00 H +ATOM 1675 C LYS A 108 -9.004 -15.770 23.300 1.00 0.00 C +ATOM 1676 O LYS A 108 -9.268 -14.571 23.442 1.00 0.00 O +ATOM 1677 N LYS A 109 -8.513 -16.283 22.171 1.00 0.00 N +ATOM 1678 H LYS A 109 -8.307 -17.270 22.128 1.00 0.00 H +ATOM 1679 CA LYS A 109 -8.263 -15.482 20.969 1.00 0.00 C +ATOM 1680 HA LYS A 109 -8.216 -14.422 21.219 1.00 0.00 H +ATOM 1681 CB LYS A 109 -6.941 -15.892 20.307 1.00 0.00 C +ATOM 1682 HB2 LYS A 109 -7.007 -16.942 20.019 1.00 0.00 H +ATOM 1683 HB3 LYS A 109 -6.838 -15.302 19.394 1.00 0.00 H +ATOM 1684 CG LYS A 109 -5.692 -15.705 21.137 1.00 0.00 C +ATOM 1685 HG2 LYS A 109 -5.636 -14.673 21.470 1.00 0.00 H +ATOM 1686 HG3 LYS A 109 -5.714 -16.373 21.999 1.00 0.00 H +ATOM 1687 CD LYS A 109 -4.480 -15.983 20.277 1.00 0.00 C +ATOM 1688 HD2 LYS A 109 -4.530 -16.995 19.871 1.00 0.00 H +ATOM 1689 HD3 LYS A 109 -4.470 -15.281 19.441 1.00 0.00 H +ATOM 1690 CE LYS A 109 -3.185 -15.809 21.047 1.00 0.00 C +ATOM 1691 HE2 LYS A 109 -2.363 -15.831 20.329 1.00 0.00 H +ATOM 1692 HE3 LYS A 109 -3.178 -14.845 21.559 1.00 0.00 H +ATOM 1693 NZ LYS A 109 -2.995 -16.918 22.020 1.00 0.00 N +ATOM 1694 HZ1 LYS A 109 -3.269 -17.794 21.595 1.00 0.00 H +ATOM 1695 HZ2 LYS A 109 -2.022 -16.970 22.291 1.00 0.00 H +ATOM 1696 HZ3 LYS A 109 -3.563 -16.754 22.841 1.00 0.00 H +ATOM 1697 C LYS A 109 -9.371 -15.706 19.952 1.00 0.00 C +ATOM 1698 O LYS A 109 -9.828 -16.829 19.770 1.00 0.00 O +ATOM 1699 N TYR A 110 -9.803 -14.636 19.297 1.00 0.00 N +ATOM 1700 H TYR A 110 -9.393 -13.736 19.481 1.00 0.00 H +ATOM 1701 CA TYR A 110 -10.834 -14.729 18.258 1.00 0.00 C +ATOM 1702 HA TYR A 110 -11.348 -15.689 18.312 1.00 0.00 H +ATOM 1703 CB TYR A 110 -11.895 -13.632 18.425 1.00 0.00 C +ATOM 1704 HB2 TYR A 110 -11.420 -12.666 18.561 1.00 0.00 H +ATOM 1705 HB3 TYR A 110 -12.493 -13.565 17.527 1.00 0.00 H +ATOM 1706 CG TYR A 110 -12.826 -13.877 19.592 1.00 0.00 C +ATOM 1707 CD1 TYR A 110 -12.451 -13.531 20.897 1.00 0.00 C +ATOM 1708 HD1 TYR A 110 -11.493 -13.061 21.074 1.00 0.00 H +ATOM 1709 CE1 TYR A 110 -13.285 -13.783 21.974 1.00 0.00 C +ATOM 1710 HE1 TYR A 110 -12.983 -13.499 22.972 1.00 0.00 H +ATOM 1711 CZ TYR A 110 -14.510 -14.389 21.752 1.00 0.00 C +ATOM 1712 OH TYR A 110 -15.343 -14.665 22.812 1.00 0.00 O +ATOM 1713 HH TYR A 110 -14.999 -14.345 23.650 1.00 0.00 H +ATOM 1714 CE2 TYR A 110 -14.905 -14.740 20.467 1.00 0.00 C +ATOM 1715 HE2 TYR A 110 -15.860 -15.216 20.303 1.00 0.00 H +ATOM 1716 CD2 TYR A 110 -14.064 -14.481 19.398 1.00 0.00 C +ATOM 1717 HD2 TYR A 110 -14.372 -14.745 18.398 1.00 0.00 H +ATOM 1718 C TYR A 110 -10.175 -14.638 16.879 1.00 0.00 C +ATOM 1719 O TYR A 110 -8.998 -14.269 16.774 1.00 0.00 O +ATOM 1720 N ALA A 111 -10.943 -14.942 15.832 1.00 0.00 N +ATOM 1721 H ALA A 111 -11.907 -15.203 15.977 1.00 0.00 H +ATOM 1722 CA ALA A 111 -10.438 -14.931 14.451 1.00 0.00 C +ATOM 1723 HA ALA A 111 -9.562 -15.580 14.413 1.00 0.00 H +ATOM 1724 CB ALA A 111 -11.483 -15.517 13.508 1.00 0.00 C +ATOM 1725 HB1 ALA A 111 -12.371 -14.884 13.487 1.00 0.00 H +ATOM 1726 HB2 ALA A 111 -11.070 -15.592 12.501 1.00 0.00 H +ATOM 1727 HB3 ALA A 111 -11.761 -16.514 13.848 1.00 0.00 H +ATOM 1728 C ALA A 111 -10.003 -13.547 13.969 1.00 0.00 C +ATOM 1729 O ALA A 111 -9.062 -13.410 13.179 1.00 0.00 O +ATOM 1730 N ALA A 112 -10.696 -12.519 14.443 1.00 0.00 N +ATOM 1731 H ALA A 112 -11.454 -12.672 15.094 1.00 0.00 H +ATOM 1732 CA ALA A 112 -10.377 -11.150 14.067 1.00 0.00 C +ATOM 1733 HA ALA A 112 -9.294 -11.036 14.057 1.00 0.00 H +ATOM 1734 CB ALA A 112 -10.933 -10.832 12.677 1.00 0.00 C +ATOM 1735 HB1 ALA A 112 -11.985 -11.087 12.613 1.00 0.00 H +ATOM 1736 HB2 ALA A 112 -10.807 -9.777 12.434 1.00 0.00 H +ATOM 1737 HB3 ALA A 112 -10.401 -11.418 11.929 1.00 0.00 H +ATOM 1738 C ALA A 112 -10.936 -10.184 15.097 1.00 0.00 C +ATOM 1739 O ALA A 112 -11.607 -10.591 16.046 1.00 0.00 O +ATOM 1740 N GLU A 113 -10.615 -8.911 14.925 1.00 0.00 N +ATOM 1741 H GLU A 113 -10.029 -8.643 14.146 1.00 0.00 H +ATOM 1742 CA GLU A 113 -11.081 -7.870 15.820 1.00 0.00 C +ATOM 1743 HA GLU A 113 -12.042 -8.162 16.240 1.00 0.00 H +ATOM 1744 CB GLU A 113 -10.088 -7.654 16.973 1.00 0.00 C +ATOM 1745 HB2 GLU A 113 -9.958 -8.620 17.457 1.00 0.00 H +ATOM 1746 HB3 GLU A 113 -9.123 -7.329 16.581 1.00 0.00 H +ATOM 1747 CG GLU A 113 -10.569 -6.654 18.044 1.00 0.00 C +ATOM 1748 HG2 GLU A 113 -10.633 -5.667 17.601 1.00 0.00 H +ATOM 1749 HG3 GLU A 113 -11.580 -6.937 18.343 1.00 0.00 H +ATOM 1750 CD GLU A 113 -9.702 -6.651 19.305 1.00 0.00 C +ATOM 1751 OE1 GLU A 113 -9.149 -7.706 19.661 1.00 0.00 O +ATOM 1752 OE2 GLU A 113 -9.587 -5.595 19.952 1.00 0.00 O +ATOM 1753 C GLU A 113 -11.253 -6.595 15.010 1.00 0.00 C +ATOM 1754 O GLU A 113 -10.377 -6.212 14.234 1.00 0.00 O +ATOM 1755 N LEU A 114 -12.428 -6.000 15.136 1.00 0.00 N +ATOM 1756 H LEU A 114 -13.108 -6.385 15.773 1.00 0.00 H +ATOM 1757 CA LEU A 114 -12.775 -4.770 14.453 1.00 0.00 C +ATOM 1758 HA LEU A 114 -12.146 -4.628 13.575 1.00 0.00 H +ATOM 1759 CB LEU A 114 -14.236 -4.842 13.995 1.00 0.00 C +ATOM 1760 HB2 LEU A 114 -14.300 -5.544 13.168 1.00 0.00 H +ATOM 1761 HB3 LEU A 114 -14.800 -5.282 14.815 1.00 0.00 H +ATOM 1762 CG LEU A 114 -14.938 -3.542 13.610 1.00 0.00 C +ATOM 1763 HG LEU A 114 -14.888 -2.829 14.434 1.00 0.00 H +ATOM 1764 CD1 LEU A 114 -14.298 -2.911 12.373 1.00 0.00 C +ATOM 1765 HD11 LEU A 114 -15.053 -2.406 11.768 1.00 0.00 H +ATOM 1766 HD12 LEU A 114 -13.563 -2.170 12.685 1.00 0.00 H +ATOM 1767 HD13 LEU A 114 -13.798 -3.663 11.762 1.00 0.00 H +ATOM 1768 CD2 LEU A 114 -16.408 -3.840 13.383 1.00 0.00 C +ATOM 1769 HD21 LEU A 114 -16.947 -2.916 13.173 1.00 0.00 H +ATOM 1770 HD22 LEU A 114 -16.522 -4.518 12.537 1.00 0.00 H +ATOM 1771 HD23 LEU A 114 -16.839 -4.308 14.265 1.00 0.00 H +ATOM 1772 C LEU A 114 -12.593 -3.598 15.411 1.00 0.00 C +ATOM 1773 O LEU A 114 -13.017 -3.664 16.570 1.00 0.00 O +ATOM 1774 N HE1 A 115 -11.975 -2.526 14.926 1.00 0.00 N +ATOM 1775 H HE1 A 115 -11.648 -2.525 13.971 1.00 0.00 H +ATOM 1776 CA HE1 A 115 -11.752 -1.333 15.731 1.00 0.00 C +ATOM 1777 HA HE1 A 115 -12.185 -1.452 16.722 1.00 0.00 H +ATOM 1778 CB HE1 A 115 -10.256 -1.073 15.920 1.00 0.00 C +ATOM 1779 HB2 HE1 A 115 -9.787 -1.057 14.938 1.00 0.00 H +ATOM 1780 HB3 HE1 A 115 -10.107 -0.100 16.382 1.00 0.00 H +ATOM 1781 CG HE1 A 115 -9.583 -2.125 16.767 1.00 0.00 C +ATOM 1782 ND1 HE1 A 115 -8.260 -2.236 16.697 1.00 0.00 N +ATOM 1783 CE1 HE1 A 115 -7.823 -3.265 17.474 1.00 0.00 C +ATOM 1784 HE1 HE1 A 115 -6.844 -3.336 17.841 1.00 0.00 H +ATOM 1785 NE2 HE1 A 115 -8.907 -3.822 18.053 1.00 0.00 N +ATOM 1786 HE2 HE1 A 115 -8.882 -4.529 18.770 1.00 0.00 H +ATOM 1787 CD2 HE1 A 115 -10.017 -3.140 17.643 1.00 0.00 C +ATOM 1788 HD2 HE1 A 115 -11.031 -3.327 17.953 1.00 0.00 H +ATOM 1789 C HE1 A 115 -12.373 -0.113 15.086 1.00 0.00 C +ATOM 1790 O HE1 A 115 -12.005 0.257 13.960 1.00 0.00 O +ATOM 1791 N LEU A 116 -13.341 0.484 15.775 1.00 0.00 N +ATOM 1792 H LEU A 116 -13.622 0.114 16.672 1.00 0.00 H +ATOM 1793 CA LEU A 116 -13.990 1.695 15.293 1.00 0.00 C +ATOM 1794 HA LEU A 116 -13.804 1.842 14.228 1.00 0.00 H +ATOM 1795 CB LEU A 116 -15.504 1.622 15.502 1.00 0.00 C +ATOM 1796 HB2 LEU A 116 -15.726 1.494 16.539 1.00 0.00 H +ATOM 1797 HB3 LEU A 116 -15.936 2.580 15.212 1.00 0.00 H +ATOM 1798 CG LEU A 116 -16.113 0.491 14.661 1.00 0.00 C +ATOM 1799 HG LEU A 116 -15.323 -0.086 14.180 1.00 0.00 H +ATOM 1800 CD1 LEU A 116 -16.911 -0.478 15.521 1.00 0.00 C +ATOM 1801 HD11 LEU A 116 -17.112 -1.382 14.950 1.00 0.00 H +ATOM 1802 HD12 LEU A 116 -16.356 -0.752 16.419 1.00 0.00 H +ATOM 1803 HD13 LEU A 116 -17.867 -0.032 15.782 1.00 0.00 H +ATOM 1804 CD2 LEU A 116 -16.976 1.075 13.558 1.00 0.00 C +ATOM 1805 HD21 LEU A 116 -17.309 0.280 12.889 1.00 0.00 H +ATOM 1806 HD22 LEU A 116 -17.848 1.570 13.986 1.00 0.00 H +ATOM 1807 HD23 LEU A 116 -16.417 1.809 12.984 1.00 0.00 H +ATOM 1808 C LEU A 116 -13.347 2.837 16.074 1.00 0.00 C +ATOM 1809 O LEU A 116 -13.528 2.960 17.297 1.00 0.00 O +ATOM 1810 N VAL A 117 -12.538 3.626 15.372 1.00 0.00 N +ATOM 1811 H VAL A 117 -12.422 3.459 14.383 1.00 0.00 H +ATOM 1812 CA VAL A 117 -11.794 4.728 15.966 1.00 0.00 C +ATOM 1813 HA VAL A 117 -11.550 4.452 16.993 1.00 0.00 H +ATOM 1814 CB VAL A 117 -10.446 4.937 15.223 1.00 0.00 C +ATOM 1815 HB VAL A 117 -10.654 5.219 14.193 1.00 0.00 H +ATOM 1816 CG1 VAL A 117 -9.635 6.062 15.868 1.00 0.00 C +ATOM 1817 HG11 VAL A 117 -8.660 6.134 15.386 1.00 0.00 H +ATOM 1818 HG12 VAL A 117 -10.135 7.022 15.743 1.00 0.00 H +ATOM 1819 HG13 VAL A 117 -9.491 5.864 16.931 1.00 0.00 H +ATOM 1820 CG2 VAL A 117 -9.658 3.637 15.215 1.00 0.00 C +ATOM 1821 HG21 VAL A 117 -8.682 3.811 14.762 1.00 0.00 H +ATOM 1822 HG22 VAL A 117 -9.515 3.274 16.233 1.00 0.00 H +ATOM 1823 HG23 VAL A 117 -10.169 2.875 14.626 1.00 0.00 H +ATOM 1824 C VAL A 117 -12.568 6.032 16.004 1.00 0.00 C +ATOM 1825 O VAL A 117 -13.173 6.430 15.004 1.00 0.00 O +ATOM 1826 N HID A 118 -12.546 6.684 17.168 1.00 0.00 N +ATOM 1827 H HID A 118 -12.045 6.293 17.953 1.00 0.00 H +ATOM 1828 CA HID A 118 -13.239 7.953 17.382 1.00 0.00 C +ATOM 1829 HA HID A 118 -13.484 8.322 16.413 1.00 0.00 H +ATOM 1830 CB HID A 118 -14.473 7.775 18.279 1.00 0.00 C +ATOM 1831 HB2 HID A 118 -14.172 7.612 19.314 1.00 0.00 H +ATOM 1832 HB3 HID A 118 -15.049 8.689 18.180 1.00 0.00 H +ATOM 1833 CG HID A 118 -15.384 6.668 17.860 1.00 0.00 C +ATOM 1834 ND1 HID A 118 -15.046 5.337 17.985 1.00 0.00 N +ATOM 1835 HD1 HID A 118 -14.171 4.986 18.351 1.00 0.00 H +ATOM 1836 CE1 HID A 118 -16.052 4.591 17.568 1.00 0.00 C +ATOM 1837 HE1 HID A 118 -16.087 3.512 17.578 1.00 0.00 H +ATOM 1838 NE2 HID A 118 -17.029 5.389 17.175 1.00 0.00 N +ATOM 1839 CD2 HID A 118 -16.637 6.693 17.346 1.00 0.00 C +ATOM 1840 HD2 HID A 118 -17.222 7.575 17.127 1.00 0.00 H +ATOM 1841 C HID A 118 -12.305 8.899 18.112 1.00 0.00 C +ATOM 1842 O HID A 118 -11.464 8.459 18.894 1.00 0.00 O +ATOM 1843 N TRP A 119 -12.484 10.196 17.885 1.00 0.00 N +ATOM 1844 H TRP A 119 -13.193 10.505 17.233 1.00 0.00 H +ATOM 1845 CA TRP A 119 -11.686 11.203 18.564 1.00 0.00 C +ATOM 1846 HA TRP A 119 -11.088 10.730 19.337 1.00 0.00 H +ATOM 1847 CB TRP A 119 -10.712 11.911 17.610 1.00 0.00 C +ATOM 1848 HB2 TRP A 119 -10.150 12.657 18.170 1.00 0.00 H +ATOM 1849 HB3 TRP A 119 -10.002 11.173 17.246 1.00 0.00 H +ATOM 1850 CG TRP A 119 -11.352 12.571 16.429 1.00 0.00 C +ATOM 1851 CD1 TRP A 119 -11.686 11.983 15.243 1.00 0.00 C +ATOM 1852 HD1 TRP A 119 -11.526 10.943 15.003 1.00 0.00 H +ATOM 1853 NE1 TRP A 119 -12.246 12.910 14.399 1.00 0.00 N +ATOM 1854 HE1 TRP A 119 -12.516 12.722 13.442 1.00 0.00 H +ATOM 1855 CE2 TRP A 119 -12.279 14.126 15.030 1.00 0.00 C +ATOM 1856 CZ2 TRP A 119 -12.749 15.364 14.582 1.00 0.00 C +ATOM 1857 HZ2 TRP A 119 -13.164 15.477 13.591 1.00 0.00 H +ATOM 1858 CH2 TRP A 119 -12.656 16.425 15.445 1.00 0.00 C +ATOM 1859 HH2 TRP A 119 -13.024 17.389 15.131 1.00 0.00 H +ATOM 1860 CZ3 TRP A 119 -12.109 16.280 16.733 1.00 0.00 C +ATOM 1861 HZ3 TRP A 119 -12.047 17.138 17.386 1.00 0.00 H +ATOM 1862 CE3 TRP A 119 -11.641 15.053 17.177 1.00 0.00 C +ATOM 1863 HE3 TRP A 119 -11.193 14.947 18.151 1.00 0.00 H +ATOM 1864 CD2 TRP A 119 -11.724 13.949 16.316 1.00 0.00 C +ATOM 1865 C TRP A 119 -12.603 12.209 19.264 1.00 0.00 C +ATOM 1866 O TRP A 119 -13.703 12.526 18.783 1.00 0.00 O +ATOM 1867 N ASN A 120 -12.144 12.675 20.419 1.00 0.00 N +ATOM 1868 H ASN A 120 -11.237 12.378 20.741 1.00 0.00 H +ATOM 1869 CA ASN A 120 -12.864 13.631 21.247 1.00 0.00 C +ATOM 1870 HA ASN A 120 -13.860 13.229 21.443 1.00 0.00 H +ATOM 1871 CB ASN A 120 -12.131 13.777 22.578 1.00 0.00 C +ATOM 1872 HB2 ASN A 120 -11.825 12.787 22.915 1.00 0.00 H +ATOM 1873 HB3 ASN A 120 -11.240 14.355 22.452 1.00 0.00 H +ATOM 1874 CG ASN A 120 -12.985 14.395 23.650 1.00 0.00 C +ATOM 1875 OD1 ASN A 120 -13.823 15.251 23.373 1.00 0.00 O +ATOM 1876 ND2 ASN A 120 -12.773 13.972 24.891 1.00 0.00 N +ATOM 1877 HD21 ASN A 120 -12.080 13.256 25.067 1.00 0.00 H +ATOM 1878 HD22 ASN A 120 -13.336 14.330 25.647 1.00 0.00 H +ATOM 1879 C ASN A 120 -12.982 14.988 20.553 1.00 0.00 C +ATOM 1880 O ASN A 120 -11.981 15.681 20.374 1.00 0.00 O +ATOM 1881 N THR A 121 -14.214 15.389 20.240 1.00 0.00 N +ATOM 1882 H THR A 121 -15.002 14.797 20.466 1.00 0.00 H +ATOM 1883 CA THR A 121 -14.483 16.644 19.544 1.00 0.00 C +ATOM 1884 HA THR A 121 -13.932 16.600 18.607 1.00 0.00 H +ATOM 1885 CB THR A 121 -15.966 16.784 19.173 1.00 0.00 C +ATOM 1886 HB THR A 121 -16.109 17.719 18.631 1.00 0.00 H +ATOM 1887 CG2 THR A 121 -16.402 15.627 18.280 1.00 0.00 C +ATOM 1888 HG21 THR A 121 -17.089 16.015 17.528 1.00 0.00 H +ATOM 1889 HG22 THR A 121 -15.547 15.180 17.768 1.00 0.00 H +ATOM 1890 HG23 THR A 121 -16.914 14.856 18.859 1.00 0.00 H +ATOM 1891 OG1 THR A 121 -16.763 16.793 20.362 1.00 0.00 O +ATOM 1892 HG1 THR A 121 -17.677 16.916 20.100 1.00 0.00 H +ATOM 1893 C THR A 121 -14.038 17.927 20.229 1.00 0.00 C +ATOM 1894 O THR A 121 -13.861 18.950 19.558 1.00 0.00 O +ATOM 1895 N LYS A 122 -13.855 17.903 21.547 1.00 0.00 N +ATOM 1896 H LYS A 122 -14.010 17.056 22.079 1.00 0.00 H +ATOM 1897 CA LYS A 122 -13.420 19.116 22.226 1.00 0.00 C +ATOM 1898 HA LYS A 122 -14.083 19.927 21.920 1.00 0.00 H +ATOM 1899 CB LYS A 122 -13.524 18.990 23.747 1.00 0.00 C +ATOM 1900 HB2 LYS A 122 -13.458 20.001 24.153 1.00 0.00 H +ATOM 1901 HB3 LYS A 122 -14.513 18.603 24.001 1.00 0.00 H +ATOM 1902 CG LYS A 122 -12.469 18.142 24.429 1.00 0.00 C +ATOM 1903 HG2 LYS A 122 -12.615 17.098 24.199 1.00 0.00 H +ATOM 1904 HG3 LYS A 122 -11.469 18.427 24.106 1.00 0.00 H +ATOM 1905 CD LYS A 122 -12.550 18.362 25.939 1.00 0.00 C +ATOM 1906 HD2 LYS A 122 -12.132 19.341 26.181 1.00 0.00 H +ATOM 1907 HD3 LYS A 122 -13.596 18.341 26.250 1.00 0.00 H +ATOM 1908 CE LYS A 122 -11.814 17.289 26.720 1.00 0.00 C +ATOM 1909 HE2 LYS A 122 -12.247 16.314 26.491 1.00 0.00 H +ATOM 1910 HE3 LYS A 122 -10.789 17.300 26.386 1.00 0.00 H +ATOM 1911 NZ LYS A 122 -11.847 17.516 28.198 1.00 0.00 N +ATOM 1912 HZ1 LYS A 122 -11.342 16.766 28.655 1.00 0.00 H +ATOM 1913 HZ2 LYS A 122 -11.407 18.397 28.420 1.00 0.00 H +ATOM 1914 HZ3 LYS A 122 -12.802 17.513 28.525 1.00 0.00 H +ATOM 1915 C LYS A 122 -12.001 19.505 21.828 1.00 0.00 C +ATOM 1916 O LYS A 122 -11.556 20.605 22.127 1.00 0.00 O +ATOM 1917 N TYR A 123 -11.306 18.606 21.137 1.00 0.00 N +ATOM 1918 H TYR A 123 -11.714 17.706 20.925 1.00 0.00 H +ATOM 1919 CA TYR A 123 -9.940 18.862 20.703 1.00 0.00 C +ATOM 1920 HA TYR A 123 -9.538 19.675 21.304 1.00 0.00 H +ATOM 1921 CB TYR A 123 -9.068 17.642 20.982 1.00 0.00 C +ATOM 1922 HB2 TYR A 123 -9.473 16.776 20.457 1.00 0.00 H +ATOM 1923 HB3 TYR A 123 -8.059 17.816 20.609 1.00 0.00 H +ATOM 1924 CG TYR A 123 -8.953 17.359 22.463 1.00 0.00 C +ATOM 1925 CD1 TYR A 123 -8.512 18.349 23.343 1.00 0.00 C +ATOM 1926 HD1 TYR A 123 -8.207 19.314 22.966 1.00 0.00 H +ATOM 1927 CE1 TYR A 123 -8.447 18.118 24.705 1.00 0.00 C +ATOM 1928 HE1 TYR A 123 -8.095 18.891 25.373 1.00 0.00 H +ATOM 1929 CZ TYR A 123 -8.821 16.883 25.207 1.00 0.00 C +ATOM 1930 OH TYR A 123 -8.751 16.659 26.557 1.00 0.00 O +ATOM 1931 HH TYR A 123 -8.907 15.738 26.799 1.00 0.00 H +ATOM 1932 CE2 TYR A 123 -9.259 15.878 24.357 1.00 0.00 C +ATOM 1933 HE2 TYR A 123 -9.520 14.905 24.750 1.00 0.00 H +ATOM 1934 CD2 TYR A 123 -9.322 16.122 22.991 1.00 0.00 C +ATOM 1935 HD2 TYR A 123 -9.551 15.331 22.304 1.00 0.00 H +ATOM 1936 C TYR A 123 -9.777 19.353 19.266 1.00 0.00 C +ATOM 1937 O TYR A 123 -8.659 19.457 18.767 1.00 0.00 O +ATOM 1938 N GLY A 124 -10.889 19.641 18.598 1.00 0.00 N +ATOM 1939 H GLY A 124 -11.793 19.530 19.036 1.00 0.00 H +ATOM 1940 CA GLY A 124 -10.827 20.170 17.246 1.00 0.00 C +ATOM 1941 HA2 GLY A 124 -11.784 20.652 17.043 1.00 0.00 H +ATOM 1942 HA3 GLY A 124 -10.069 20.953 17.218 1.00 0.00 H +ATOM 1943 C GLY A 124 -10.542 19.218 16.106 1.00 0.00 C +ATOM 1944 O GLY A 124 -11.267 19.217 15.111 1.00 0.00 O +ATOM 1945 N ASP A 125 -9.460 18.456 16.200 1.00 0.00 N +ATOM 1946 H ASP A 125 -8.864 18.506 17.015 1.00 0.00 H +ATOM 1947 CA ASP A 125 -9.129 17.507 15.146 1.00 0.00 C +ATOM 1948 HA ASP A 125 -10.050 17.122 14.707 1.00 0.00 H +ATOM 1949 CB ASP A 125 -8.311 18.176 14.011 1.00 0.00 C +ATOM 1950 HB2 ASP A 125 -8.161 17.451 13.210 1.00 0.00 H +ATOM 1951 HB3 ASP A 125 -8.886 19.006 13.597 1.00 0.00 H +ATOM 1952 CG ASP A 125 -6.941 18.685 14.470 1.00 0.00 C +ATOM 1953 OD1 ASP A 125 -6.046 17.874 14.779 1.00 0.00 O +ATOM 1954 OD2 ASP A 125 -6.735 19.908 14.499 1.00 0.00 O +ATOM 1955 C ASP A 125 -8.387 16.322 15.744 1.00 0.00 C +ATOM 1956 O ASP A 125 -7.827 16.417 16.840 1.00 0.00 O +ATOM 1957 N PHE A 126 -8.371 15.218 15.010 1.00 0.00 N +ATOM 1958 H PHE A 126 -8.863 15.203 14.128 1.00 0.00 H +ATOM 1959 CA PHE A 126 -7.705 13.994 15.437 1.00 0.00 C +ATOM 1960 HA PHE A 126 -8.261 13.591 16.285 1.00 0.00 H +ATOM 1961 CB PHE A 126 -7.775 12.968 14.298 1.00 0.00 C +ATOM 1962 HB2 PHE A 126 -8.824 12.777 14.065 1.00 0.00 H +ATOM 1963 HB3 PHE A 126 -7.315 13.393 13.404 1.00 0.00 H +ATOM 1964 CG PHE A 126 -7.105 11.674 14.614 1.00 0.00 C +ATOM 1965 CD1 PHE A 126 -5.747 11.498 14.353 1.00 0.00 C +ATOM 1966 HD1 PHE A 126 -5.183 12.288 13.879 1.00 0.00 H +ATOM 1967 CE1 PHE A 126 -5.100 10.316 14.703 1.00 0.00 C +ATOM 1968 HE1 PHE A 126 -4.045 10.195 14.504 1.00 0.00 H +ATOM 1969 CZ PHE A 126 -5.816 9.296 15.318 1.00 0.00 C +ATOM 1970 HZ PHE A 126 -5.319 8.378 15.595 1.00 0.00 H +ATOM 1971 CE2 PHE A 126 -7.178 9.459 15.579 1.00 0.00 C +ATOM 1972 HE2 PHE A 126 -7.739 8.660 16.040 1.00 0.00 H +ATOM 1973 CD2 PHE A 126 -7.813 10.644 15.226 1.00 0.00 C +ATOM 1974 HD2 PHE A 126 -8.868 10.758 15.416 1.00 0.00 H +ATOM 1975 C PHE A 126 -6.246 14.204 15.891 1.00 0.00 C +ATOM 1976 O PHE A 126 -5.793 13.617 16.879 1.00 0.00 O +ATOM 1977 N GLY A 127 -5.525 15.056 15.168 1.00 0.00 N +ATOM 1978 H GLY A 127 -5.951 15.554 14.398 1.00 0.00 H +ATOM 1979 CA GLY A 127 -4.132 15.327 15.481 1.00 0.00 C +ATOM 1980 HA2 GLY A 127 -3.565 14.398 15.410 1.00 0.00 H +ATOM 1981 HA3 GLY A 127 -3.750 16.021 14.733 1.00 0.00 H +ATOM 1982 C GLY A 127 -3.910 15.941 16.847 1.00 0.00 C +ATOM 1983 O GLY A 127 -2.862 15.731 17.459 1.00 0.00 O +ATOM 1984 N LYS A 128 -4.872 16.732 17.311 1.00 0.00 N +ATOM 1985 H LYS A 128 -5.704 16.899 16.758 1.00 0.00 H +ATOM 1986 CA LYS A 128 -4.763 17.351 18.620 1.00 0.00 C +ATOM 1987 HA LYS A 128 -3.732 17.625 18.837 1.00 0.00 H +ATOM 1988 CB LYS A 128 -5.665 18.579 18.715 1.00 0.00 C +ATOM 1989 HB2 LYS A 128 -6.674 18.232 18.526 1.00 0.00 H +ATOM 1990 HB3 LYS A 128 -5.618 18.982 19.728 1.00 0.00 H +ATOM 1991 CG LYS A 128 -5.347 19.681 17.731 1.00 0.00 C +ATOM 1992 HG2 LYS A 128 -5.538 19.293 16.741 1.00 0.00 H +ATOM 1993 HG3 LYS A 128 -6.020 20.521 17.907 1.00 0.00 H +ATOM 1994 CD LYS A 128 -3.906 20.153 17.855 1.00 0.00 C +ATOM 1995 HD2 LYS A 128 -3.743 20.590 18.841 1.00 0.00 H +ATOM 1996 HD3 LYS A 128 -3.216 19.323 17.716 1.00 0.00 H +ATOM 1997 CE LYS A 128 -3.579 21.179 16.787 1.00 0.00 C +ATOM 1998 HE2 LYS A 128 -4.164 22.081 16.975 1.00 0.00 H +ATOM 1999 HE3 LYS A 128 -2.519 21.428 16.841 1.00 0.00 H +ATOM 2000 NZ LYS A 128 -3.907 20.662 15.425 1.00 0.00 N +ATOM 2001 HZ1 LYS A 128 -3.691 21.358 14.727 1.00 0.00 H +ATOM 2002 HZ2 LYS A 128 -3.386 19.818 15.236 1.00 0.00 H +ATOM 2003 HZ3 LYS A 128 -4.896 20.442 15.366 1.00 0.00 H +ATOM 2004 C LYS A 128 -5.188 16.322 19.658 1.00 0.00 C +ATOM 2005 O LYS A 128 -4.651 16.281 20.769 1.00 0.00 O +ATOM 2006 N ALA A 129 -6.140 15.474 19.275 1.00 0.00 N +ATOM 2007 H ALA A 129 -6.542 15.558 18.352 1.00 0.00 H +ATOM 2008 CA ALA A 129 -6.656 14.431 20.157 1.00 0.00 C +ATOM 2009 HA ALA A 129 -7.057 14.926 21.044 1.00 0.00 H +ATOM 2010 CB ALA A 129 -7.814 13.694 19.481 1.00 0.00 C +ATOM 2011 HB1 ALA A 129 -8.347 13.136 20.236 1.00 0.00 H +ATOM 2012 HB2 ALA A 129 -8.501 14.411 19.029 1.00 0.00 H +ATOM 2013 HB3 ALA A 129 -7.450 13.005 18.721 1.00 0.00 H +ATOM 2014 C ALA A 129 -5.575 13.446 20.620 1.00 0.00 C +ATOM 2015 O ALA A 129 -5.541 13.064 21.795 1.00 0.00 O +ATOM 2016 N VAL A 130 -4.664 13.077 19.720 1.00 0.00 N +ATOM 2017 H VAL A 130 -4.728 13.416 18.770 1.00 0.00 H +ATOM 2018 CA VAL A 130 -3.583 12.148 20.061 1.00 0.00 C +ATOM 2019 HA VAL A 130 -4.036 11.312 20.595 1.00 0.00 H +ATOM 2020 CB VAL A 130 -2.881 11.554 18.800 1.00 0.00 C +ATOM 2021 HB VAL A 130 -2.086 10.891 19.124 1.00 0.00 H +ATOM 2022 CG1 VAL A 130 -3.860 10.718 18.007 1.00 0.00 C +ATOM 2023 HG11 VAL A 130 -3.355 10.277 17.147 1.00 0.00 H +ATOM 2024 HG12 VAL A 130 -4.225 9.918 18.644 1.00 0.00 H +ATOM 2025 HG13 VAL A 130 -4.700 11.318 17.658 1.00 0.00 H +ATOM 2026 CG2 VAL A 130 -2.271 12.660 17.933 1.00 0.00 C +ATOM 2027 HG21 VAL A 130 -1.665 12.213 17.145 1.00 0.00 H +ATOM 2028 HG22 VAL A 130 -3.064 13.243 17.474 1.00 0.00 H +ATOM 2029 HG23 VAL A 130 -1.632 13.307 18.533 1.00 0.00 H +ATOM 2030 C VAL A 130 -2.532 12.729 21.007 1.00 0.00 C +ATOM 2031 O VAL A 130 -1.501 12.107 21.266 1.00 0.00 O +ATOM 2032 N GLN A 131 -2.788 13.927 21.512 1.00 0.00 N +ATOM 2033 H GLN A 131 -3.639 14.411 21.264 1.00 0.00 H +ATOM 2034 CA GLN A 131 -1.881 14.571 22.449 1.00 0.00 C +ATOM 2035 HA GLN A 131 -0.952 14.010 22.554 1.00 0.00 H +ATOM 2036 CB GLN A 131 -1.540 15.979 21.953 1.00 0.00 C +ATOM 2037 HB2 GLN A 131 -2.451 16.561 21.836 1.00 0.00 H +ATOM 2038 HB3 GLN A 131 -0.932 16.478 22.709 1.00 0.00 H +ATOM 2039 CG GLN A 131 -0.753 15.988 20.650 1.00 0.00 C +ATOM 2040 HG2 GLN A 131 0.236 15.560 20.820 1.00 0.00 H +ATOM 2041 HG3 GLN A 131 -1.264 15.359 19.920 1.00 0.00 H +ATOM 2042 CD GLN A 131 -0.596 17.376 20.063 1.00 0.00 C +ATOM 2043 OE1 GLN A 131 -0.263 18.330 20.764 1.00 0.00 O +ATOM 2044 NE2 GLN A 131 -0.829 17.494 18.763 1.00 0.00 N +ATOM 2045 HE21 GLN A 131 -0.715 18.393 18.324 1.00 0.00 H +ATOM 2046 HE22 GLN A 131 -1.136 16.691 18.231 1.00 0.00 H +ATOM 2047 C GLN A 131 -2.543 14.643 23.831 1.00 0.00 C +ATOM 2048 O GLN A 131 -1.998 15.241 24.766 1.00 0.00 O +ATOM 2049 N GLN A 132 -3.701 13.996 23.970 1.00 0.00 N +ATOM 2050 H GLN A 132 -4.100 13.494 23.190 1.00 0.00 H +ATOM 2051 CA GLN A 132 -4.443 14.016 25.226 1.00 0.00 C +ATOM 2052 HA GLN A 132 -3.874 14.567 25.972 1.00 0.00 H +ATOM 2053 CB GLN A 132 -5.762 14.753 25.019 1.00 0.00 C +ATOM 2054 HB2 GLN A 132 -6.386 14.148 24.360 1.00 0.00 H +ATOM 2055 HB3 GLN A 132 -6.297 14.843 25.964 1.00 0.00 H +ATOM 2056 CG GLN A 132 -5.616 16.115 24.369 1.00 0.00 C +ATOM 2057 HG2 GLN A 132 -5.058 16.034 23.437 1.00 0.00 H +ATOM 2058 HG3 GLN A 132 -6.584 16.479 24.072 1.00 0.00 H +ATOM 2059 CD GLN A 132 -4.943 17.136 25.265 1.00 0.00 C +ATOM 2060 OE1 GLN A 132 -5.049 16.949 26.573 1.00 0.00 O +ATOM 2061 NE2 GLN A 132 -4.353 18.099 24.782 1.00 0.00 N +ATOM 2062 HE21 GLN A 132 -4.294 18.204 23.781 1.00 0.00 H +ATOM 2063 HE22 GLN A 132 -3.893 18.752 25.398 1.00 0.00 H +ATOM 2064 C GLN A 132 -4.726 12.617 25.761 1.00 0.00 C +ATOM 2065 O GLN A 132 -4.964 11.684 24.989 1.00 0.00 O +ATOM 2066 N PRO A 133 -4.771 12.464 27.102 1.00 0.00 N +ATOM 2067 CD PRO A 133 -4.587 13.510 28.127 1.00 0.00 C +ATOM 2068 HD2 PRO A 133 -5.123 14.427 27.884 1.00 0.00 H +ATOM 2069 HD3 PRO A 133 -3.524 13.705 28.276 1.00 0.00 H +ATOM 2070 CG PRO A 133 -5.189 12.867 29.357 1.00 0.00 C +ATOM 2071 HG2 PRO A 133 -6.277 12.951 29.337 1.00 0.00 H +ATOM 2072 HG3 PRO A 133 -4.790 13.309 30.271 1.00 0.00 H +ATOM 2073 CB PRO A 133 -4.769 11.444 29.208 1.00 0.00 C +ATOM 2074 HB2 PRO A 133 -5.344 10.784 29.859 1.00 0.00 H +ATOM 2075 HB3 PRO A 133 -3.702 11.347 29.418 1.00 0.00 H +ATOM 2076 CA PRO A 133 -5.035 11.165 27.729 1.00 0.00 C +ATOM 2077 HA PRO A 133 -4.326 10.421 27.365 1.00 0.00 H +ATOM 2078 C PRO A 133 -6.459 10.663 27.483 1.00 0.00 C +ATOM 2079 O PRO A 133 -6.736 9.481 27.632 1.00 0.00 O +ATOM 2080 N ASP A 134 -7.343 11.562 27.066 1.00 0.00 N +ATOM 2081 H ASP A 134 -7.074 12.533 26.979 1.00 0.00 H +ATOM 2082 CA ASP A 134 -8.737 11.219 26.782 1.00 0.00 C +ATOM 2083 HA ASP A 134 -8.888 10.141 26.836 1.00 0.00 H +ATOM 2084 CB ASP A 134 -9.667 11.892 27.804 1.00 0.00 C +ATOM 2085 HB2 ASP A 134 -10.698 11.588 27.617 1.00 0.00 H +ATOM 2086 HB3 ASP A 134 -9.398 11.542 28.801 1.00 0.00 H +ATOM 2087 CG ASP A 134 -9.573 13.416 27.788 1.00 0.00 C +ATOM 2088 OD1 ASP A 134 -8.545 13.982 27.346 1.00 0.00 O +ATOM 2089 OD2 ASP A 134 -10.534 14.062 28.246 1.00 0.00 O +ATOM 2090 C ASP A 134 -9.121 11.668 25.370 1.00 0.00 C +ATOM 2091 O ASP A 134 -10.276 12.000 25.101 1.00 0.00 O +ATOM 2092 N GLY A 135 -8.145 11.686 24.472 1.00 0.00 N +ATOM 2093 H GLY A 135 -7.202 11.425 24.727 1.00 0.00 H +ATOM 2094 CA GLY A 135 -8.416 12.126 23.120 1.00 0.00 C +ATOM 2095 HA2 GLY A 135 -9.010 13.040 23.145 1.00 0.00 H +ATOM 2096 HA3 GLY A 135 -7.468 12.365 22.675 1.00 0.00 H +ATOM 2097 C GLY A 135 -9.092 11.123 22.208 1.00 0.00 C +ATOM 2098 O GLY A 135 -9.757 11.522 21.247 1.00 0.00 O +ATOM 2099 N LEU A 136 -8.942 9.833 22.493 1.00 0.00 N +ATOM 2100 H LEU A 136 -8.404 9.545 23.299 1.00 0.00 H +ATOM 2101 CA LEU A 136 -9.528 8.808 21.634 1.00 0.00 C +ATOM 2102 HA LEU A 136 -10.203 9.267 20.915 1.00 0.00 H +ATOM 2103 CB LEU A 136 -8.425 8.086 20.844 1.00 0.00 C +ATOM 2104 HB2 LEU A 136 -7.827 7.562 21.586 1.00 0.00 H +ATOM 2105 HB3 LEU A 136 -8.896 7.332 20.211 1.00 0.00 H +ATOM 2106 CG LEU A 136 -7.445 8.889 19.975 1.00 0.00 C +ATOM 2107 HG LEU A 136 -6.945 9.638 20.591 1.00 0.00 H +ATOM 2108 CD1 LEU A 136 -6.373 7.944 19.420 1.00 0.00 C +ATOM 2109 HD11 LEU A 136 -5.788 8.447 18.656 1.00 0.00 H +ATOM 2110 HD12 LEU A 136 -5.718 7.625 20.230 1.00 0.00 H +ATOM 2111 HD13 LEU A 136 -6.841 7.070 18.965 1.00 0.00 H +ATOM 2112 CD2 LEU A 136 -8.183 9.617 18.841 1.00 0.00 C +ATOM 2113 HD21 LEU A 136 -7.465 10.178 18.243 1.00 0.00 H +ATOM 2114 HD22 LEU A 136 -8.707 8.898 18.211 1.00 0.00 H +ATOM 2115 HD23 LEU A 136 -8.896 10.322 19.252 1.00 0.00 H +ATOM 2116 C LEU A 136 -10.331 7.752 22.372 1.00 0.00 C +ATOM 2117 O LEU A 136 -10.068 7.437 23.536 1.00 0.00 O +ATOM 2118 N ALA A 137 -11.270 7.162 21.649 1.00 0.00 N +ATOM 2119 H ALA A 137 -11.421 7.456 20.694 1.00 0.00 H +ATOM 2120 CA ALA A 137 -12.101 6.085 22.165 1.00 0.00 C +ATOM 2121 HA ALA A 137 -11.641 5.641 23.039 1.00 0.00 H +ATOM 2122 CB ALA A 137 -13.488 6.599 22.517 1.00 0.00 C +ATOM 2123 HB1 ALA A 137 -14.115 5.767 22.839 1.00 0.00 H +ATOM 2124 HB2 ALA A 137 -13.414 7.317 23.334 1.00 0.00 H +ATOM 2125 HB3 ALA A 137 -13.950 7.081 21.655 1.00 0.00 H +ATOM 2126 C ALA A 137 -12.188 5.073 21.029 1.00 0.00 C +ATOM 2127 O ALA A 137 -12.529 5.431 19.895 1.00 0.00 O +ATOM 2128 N VAL A 138 -11.798 3.835 21.295 1.00 0.00 N +ATOM 2129 H VAL A 138 -11.516 3.573 22.230 1.00 0.00 H +ATOM 2130 CA VAL A 138 -11.873 2.816 20.268 1.00 0.00 C +ATOM 2131 HA VAL A 138 -12.243 3.238 19.337 1.00 0.00 H +ATOM 2132 CB VAL A 138 -10.479 2.183 19.934 1.00 0.00 C +ATOM 2133 HB VAL A 138 -10.118 1.639 20.807 1.00 0.00 H +ATOM 2134 CG1 VAL A 138 -10.601 1.208 18.751 1.00 0.00 C +ATOM 2135 HG11 VAL A 138 -9.615 0.820 18.496 1.00 0.00 H +ATOM 2136 HG12 VAL A 138 -11.242 0.367 19.013 1.00 0.00 H +ATOM 2137 HG13 VAL A 138 -11.018 1.721 17.884 1.00 0.00 H +ATOM 2138 CG2 VAL A 138 -9.466 3.276 19.601 1.00 0.00 C +ATOM 2139 HG21 VAL A 138 -8.484 2.831 19.438 1.00 0.00 H +ATOM 2140 HG22 VAL A 138 -9.771 3.804 18.698 1.00 0.00 H +ATOM 2141 HG23 VAL A 138 -9.385 4.004 20.401 1.00 0.00 H +ATOM 2142 C VAL A 138 -12.858 1.741 20.713 1.00 0.00 C +ATOM 2143 O VAL A 138 -12.804 1.253 21.846 1.00 0.00 O +ATOM 2144 N LEU A 139 -13.799 1.437 19.830 1.00 0.00 N +ATOM 2145 H LEU A 139 -13.800 1.889 18.927 1.00 0.00 H +ATOM 2146 CA LEU A 139 -14.803 0.423 20.079 1.00 0.00 C +ATOM 2147 HA LEU A 139 -14.962 0.296 21.148 1.00 0.00 H +ATOM 2148 CB LEU A 139 -16.111 0.848 19.414 1.00 0.00 C +ATOM 2149 HB2 LEU A 139 -16.340 1.868 19.729 1.00 0.00 H +ATOM 2150 HB3 LEU A 139 -15.928 0.868 18.361 1.00 0.00 H +ATOM 2151 CG LEU A 139 -17.353 -0.012 19.625 1.00 0.00 C +ATOM 2152 HG LEU A 139 -17.151 -1.034 19.300 1.00 0.00 H +ATOM 2153 CD1 LEU A 139 -17.733 -0.020 21.102 1.00 0.00 C +ATOM 2154 HD11 LEU A 139 -18.730 -0.440 21.229 1.00 0.00 H +ATOM 2155 HD12 LEU A 139 -17.028 -0.633 21.664 1.00 0.00 H +ATOM 2156 HD13 LEU A 139 -17.729 0.993 21.509 1.00 0.00 H +ATOM 2157 CD2 LEU A 139 -18.491 0.545 18.790 1.00 0.00 C +ATOM 2158 HD21 LEU A 139 -18.209 0.596 17.746 1.00 0.00 H +ATOM 2159 HD22 LEU A 139 -19.373 -0.090 18.888 1.00 0.00 H +ATOM 2160 HD23 LEU A 139 -18.740 1.554 19.124 1.00 0.00 H +ATOM 2161 C LEU A 139 -14.276 -0.854 19.443 1.00 0.00 C +ATOM 2162 O LEU A 139 -14.067 -0.896 18.238 1.00 0.00 O +ATOM 2163 N GLY A 140 -14.024 -1.875 20.254 1.00 0.00 N +ATOM 2164 H GLY A 140 -14.209 -1.798 21.242 1.00 0.00 H +ATOM 2165 CA GLY A 140 -13.512 -3.132 19.741 1.00 0.00 C +ATOM 2166 HA2 GLY A 140 -13.068 -2.992 18.765 1.00 0.00 H +ATOM 2167 HA3 GLY A 140 -12.714 -3.470 20.402 1.00 0.00 H +ATOM 2168 C GLY A 140 -14.570 -4.213 19.708 1.00 0.00 C +ATOM 2169 O GLY A 140 -15.277 -4.431 20.693 1.00 0.00 O +ATOM 2170 N ILE A 141 -14.666 -4.912 18.583 1.00 0.00 N +ATOM 2171 H ILE A 141 -14.053 -4.701 17.808 1.00 0.00 H +ATOM 2172 CA ILE A 141 -15.652 -5.969 18.410 1.00 0.00 C +ATOM 2173 HA ILE A 141 -16.142 -6.195 19.359 1.00 0.00 H +ATOM 2174 CB ILE A 141 -16.744 -5.536 17.395 1.00 0.00 C +ATOM 2175 HB ILE A 141 -16.273 -5.324 16.438 1.00 0.00 H +ATOM 2176 CG2 ILE A 141 -17.757 -6.649 17.193 1.00 0.00 C +ATOM 2177 HG21 ILE A 141 -18.510 -6.354 16.464 1.00 0.00 H +ATOM 2178 HG22 ILE A 141 -17.278 -7.541 16.795 1.00 0.00 H +ATOM 2179 HG23 ILE A 141 -18.247 -6.893 18.137 1.00 0.00 H +ATOM 2180 CG1 ILE A 141 -17.427 -4.258 17.889 1.00 0.00 C +ATOM 2181 HG12 ILE A 141 -17.853 -4.437 18.871 1.00 0.00 H +ATOM 2182 HG13 ILE A 141 -16.682 -3.470 17.996 1.00 0.00 H +ATOM 2183 CD1 ILE A 141 -18.470 -3.702 16.967 1.00 0.00 C +ATOM 2184 HD11 ILE A 141 -18.779 -2.723 17.334 1.00 0.00 H +ATOM 2185 HD12 ILE A 141 -18.071 -3.584 15.963 1.00 0.00 H +ATOM 2186 HD13 ILE A 141 -19.349 -4.343 16.940 1.00 0.00 H +ATOM 2187 C ILE A 141 -14.962 -7.237 17.915 1.00 0.00 C +ATOM 2188 O ILE A 141 -14.200 -7.205 16.950 1.00 0.00 O +ATOM 2189 N PHE A 142 -15.196 -8.344 18.608 1.00 0.00 N +ATOM 2190 H PHE A 142 -15.814 -8.315 19.406 1.00 0.00 H +ATOM 2191 CA PHE A 142 -14.609 -9.625 18.239 1.00 0.00 C +ATOM 2192 HA PHE A 142 -13.581 -9.468 17.909 1.00 0.00 H +ATOM 2193 CB PHE A 142 -14.592 -10.574 19.440 1.00 0.00 C +ATOM 2194 HB2 PHE A 142 -15.612 -10.702 19.801 1.00 0.00 H +ATOM 2195 HB3 PHE A 142 -14.228 -11.546 19.113 1.00 0.00 H +ATOM 2196 CG PHE A 142 -13.730 -10.106 20.571 1.00 0.00 C +ATOM 2197 CD1 PHE A 142 -12.342 -10.021 20.419 1.00 0.00 C +ATOM 2198 HD1 PHE A 142 -11.888 -10.257 19.468 1.00 0.00 H +ATOM 2199 CE1 PHE A 142 -11.531 -9.604 21.476 1.00 0.00 C +ATOM 2200 HE1 PHE A 142 -10.471 -9.510 21.329 1.00 0.00 H +ATOM 2201 CZ PHE A 142 -12.118 -9.266 22.705 1.00 0.00 C +ATOM 2202 HZ PHE A 142 -11.498 -8.947 23.530 1.00 0.00 H +ATOM 2203 CE2 PHE A 142 -13.509 -9.346 22.862 1.00 0.00 C +ATOM 2204 HE2 PHE A 142 -13.967 -9.074 23.802 1.00 0.00 H +ATOM 2205 CD2 PHE A 142 -14.301 -9.764 21.799 1.00 0.00 C +ATOM 2206 HD2 PHE A 142 -15.371 -9.829 21.937 1.00 0.00 H +ATOM 2207 C PHE A 142 -15.392 -10.283 17.114 1.00 0.00 C +ATOM 2208 O PHE A 142 -16.614 -10.157 17.037 1.00 0.00 O +ATOM 2209 N LEU A 143 -14.677 -10.978 16.240 1.00 0.00 N +ATOM 2210 H LEU A 143 -13.672 -11.034 16.339 1.00 0.00 H +ATOM 2211 CA LEU A 143 -15.299 -11.692 15.140 1.00 0.00 C +ATOM 2212 HA LEU A 143 -16.377 -11.565 15.154 1.00 0.00 H +ATOM 2213 CB LEU A 143 -14.783 -11.194 13.780 1.00 0.00 C +ATOM 2214 HB2 LEU A 143 -13.700 -11.154 13.855 1.00 0.00 H +ATOM 2215 HB3 LEU A 143 -15.022 -11.978 13.059 1.00 0.00 H +ATOM 2216 CG LEU A 143 -15.272 -9.871 13.167 1.00 0.00 C +ATOM 2217 HG LEU A 143 -16.346 -9.939 13.054 1.00 0.00 H +ATOM 2218 CD1 LEU A 143 -14.913 -8.665 14.030 1.00 0.00 C +ATOM 2219 HD11 LEU A 143 -15.159 -7.749 13.494 1.00 0.00 H +ATOM 2220 HD12 LEU A 143 -15.497 -8.674 14.947 1.00 0.00 H +ATOM 2221 HD13 LEU A 143 -13.849 -8.667 14.267 1.00 0.00 H +ATOM 2222 CD2 LEU A 143 -14.668 -9.730 11.780 1.00 0.00 C +ATOM 2223 HD21 LEU A 143 -15.174 -8.930 11.245 1.00 0.00 H +ATOM 2224 HD22 LEU A 143 -13.605 -9.499 11.851 1.00 0.00 H +ATOM 2225 HD23 LEU A 143 -14.794 -10.649 11.208 1.00 0.00 H +ATOM 2226 C LEU A 143 -14.959 -13.163 15.298 1.00 0.00 C +ATOM 2227 O LEU A 143 -13.807 -13.523 15.554 1.00 0.00 O +ATOM 2228 N LYS A 144 -15.976 -14.007 15.206 1.00 0.00 N +ATOM 2229 H LYS A 144 -16.902 -13.652 15.010 1.00 0.00 H +ATOM 2230 CA LYS A 144 -15.790 -15.444 15.293 1.00 0.00 C +ATOM 2231 HA LYS A 144 -14.737 -15.703 15.406 1.00 0.00 H +ATOM 2232 CB LYS A 144 -16.568 -16.031 16.474 1.00 0.00 C +ATOM 2233 HB2 LYS A 144 -16.427 -17.109 16.432 1.00 0.00 H +ATOM 2234 HB3 LYS A 144 -16.119 -15.683 17.402 1.00 0.00 H +ATOM 2235 CG LYS A 144 -18.039 -15.669 16.500 1.00 0.00 C +ATOM 2236 HG2 LYS A 144 -18.143 -14.638 16.834 1.00 0.00 H +ATOM 2237 HG3 LYS A 144 -18.468 -15.732 15.505 1.00 0.00 H +ATOM 2238 CD LYS A 144 -18.806 -16.569 17.448 1.00 0.00 C +ATOM 2239 HD2 LYS A 144 -18.369 -16.515 18.446 1.00 0.00 H +ATOM 2240 HD3 LYS A 144 -19.839 -16.223 17.505 1.00 0.00 H +ATOM 2241 CE LYS A 144 -18.789 -18.017 16.961 1.00 0.00 C +ATOM 2242 HE2 LYS A 144 -17.769 -18.399 16.990 1.00 0.00 H +ATOM 2243 HE3 LYS A 144 -19.391 -18.626 17.637 1.00 0.00 H +ATOM 2244 NZ LYS A 144 -19.328 -18.155 15.563 1.00 0.00 N +ATOM 2245 HZ1 LYS A 144 -19.402 -17.243 15.129 1.00 0.00 H +ATOM 2246 HZ2 LYS A 144 -18.712 -18.735 15.007 1.00 0.00 H +ATOM 2247 HZ3 LYS A 144 -20.244 -18.581 15.592 1.00 0.00 H +ATOM 2248 C LYS A 144 -16.293 -16.029 13.977 1.00 0.00 C +ATOM 2249 O LYS A 144 -17.143 -15.440 13.312 1.00 0.00 O +ATOM 2250 N VAL A 145 -15.759 -17.182 13.605 1.00 0.00 N +ATOM 2251 H VAL A 145 -15.050 -17.616 14.177 1.00 0.00 H +ATOM 2252 CA VAL A 145 -16.133 -17.849 12.358 1.00 0.00 C +ATOM 2253 HA VAL A 145 -16.356 -17.083 11.618 1.00 0.00 H +ATOM 2254 CB VAL A 145 -14.928 -18.667 11.793 1.00 0.00 C +ATOM 2255 HB VAL A 145 -14.564 -19.348 12.564 1.00 0.00 H +ATOM 2256 CG1 VAL A 145 -15.342 -19.507 10.584 1.00 0.00 C +ATOM 2257 HG11 VAL A 145 -14.471 -19.979 10.127 1.00 0.00 H +ATOM 2258 HG12 VAL A 145 -16.023 -20.304 10.881 1.00 0.00 H +ATOM 2259 HG13 VAL A 145 -15.830 -18.881 9.836 1.00 0.00 H +ATOM 2260 CG2 VAL A 145 -13.801 -17.726 11.417 1.00 0.00 C +ATOM 2261 HG21 VAL A 145 -14.188 -16.906 10.814 1.00 0.00 H +ATOM 2262 HG22 VAL A 145 -13.341 -17.322 12.315 1.00 0.00 H +ATOM 2263 HG23 VAL A 145 -13.047 -18.250 10.839 1.00 0.00 H +ATOM 2264 C VAL A 145 -17.369 -18.744 12.513 1.00 0.00 C +ATOM 2265 O VAL A 145 -17.396 -19.648 13.351 1.00 0.00 O +ATOM 2266 N GLY A 146 -18.393 -18.442 11.725 1.00 0.00 N +ATOM 2267 H GLY A 146 -18.301 -17.701 11.048 1.00 0.00 H +ATOM 2268 CA GLY A 146 -19.624 -19.202 11.732 1.00 0.00 C +ATOM 2269 HA2 GLY A 146 -19.404 -20.267 11.651 1.00 0.00 H +ATOM 2270 HA3 GLY A 146 -20.159 -19.020 12.665 1.00 0.00 H +ATOM 2271 C GLY A 146 -20.482 -18.786 10.547 1.00 0.00 C +ATOM 2272 O GLY A 146 -20.115 -18.982 9.382 1.00 0.00 O +ATOM 2273 N SER A 147 -21.632 -18.197 10.846 1.00 0.00 N +ATOM 2274 H SER A 147 -21.899 -18.071 11.810 1.00 0.00 H +ATOM 2275 CA SER A 147 -22.548 -17.731 9.816 1.00 0.00 C +ATOM 2276 HA SER A 147 -22.633 -18.484 9.030 1.00 0.00 H +ATOM 2277 CB SER A 147 -23.924 -17.504 10.426 1.00 0.00 C +ATOM 2278 HB2 SER A 147 -23.861 -16.724 11.186 1.00 0.00 H +ATOM 2279 HB3 SER A 147 -24.628 -17.197 9.652 1.00 0.00 H +ATOM 2280 OG SER A 147 -24.372 -18.702 11.026 1.00 0.00 O +ATOM 2281 HG SER A 147 -24.984 -19.139 10.428 1.00 0.00 H +ATOM 2282 C SER A 147 -22.018 -16.430 9.216 1.00 0.00 C +ATOM 2283 O SER A 147 -21.274 -15.697 9.871 1.00 0.00 O +ATOM 2284 N ALA A 148 -22.393 -16.154 7.971 1.00 0.00 N +ATOM 2285 H ALA A 148 -23.000 -16.789 7.473 1.00 0.00 H +ATOM 2286 CA ALA A 148 -21.951 -14.944 7.288 1.00 0.00 C +ATOM 2287 HA ALA A 148 -20.878 -14.846 7.416 1.00 0.00 H +ATOM 2288 CB ALA A 148 -22.237 -15.053 5.788 1.00 0.00 C +ATOM 2289 HB1 ALA A 148 -23.302 -15.224 5.620 1.00 0.00 H +ATOM 2290 HB2 ALA A 148 -21.947 -14.128 5.288 1.00 0.00 H +ATOM 2291 HB3 ALA A 148 -21.675 -15.874 5.345 1.00 0.00 H +ATOM 2292 C ALA A 148 -22.619 -13.701 7.845 1.00 0.00 C +ATOM 2293 O ALA A 148 -23.778 -13.735 8.249 1.00 0.00 O +ATOM 2294 N LYS A 149 -21.878 -12.604 7.879 1.00 0.00 N +ATOM 2295 H LYS A 149 -20.922 -12.631 7.556 1.00 0.00 H +ATOM 2296 CA LYS A 149 -22.415 -11.340 8.347 1.00 0.00 C +ATOM 2297 HA LYS A 149 -23.264 -11.519 8.999 1.00 0.00 H +ATOM 2298 CB LYS A 149 -21.347 -10.571 9.132 1.00 0.00 C +ATOM 2299 HB2 LYS A 149 -20.867 -11.202 9.846 1.00 0.00 H +ATOM 2300 HB3 LYS A 149 -20.556 -10.266 8.448 1.00 0.00 H +ATOM 2301 CG LYS A 149 -21.852 -9.333 9.843 1.00 0.00 C +ATOM 2302 HG2 LYS A 149 -20.998 -8.802 10.267 1.00 0.00 H +ATOM 2303 HG3 LYS A 149 -22.348 -8.673 9.130 1.00 0.00 H +ATOM 2304 CD LYS A 149 -22.817 -9.698 10.967 1.00 0.00 C +ATOM 2305 HD2 LYS A 149 -23.707 -10.173 10.557 1.00 0.00 H +ATOM 2306 HD3 LYS A 149 -22.329 -10.387 11.659 1.00 0.00 H +ATOM 2307 CE LYS A 149 -23.256 -8.461 11.728 1.00 0.00 C +ATOM 2308 HE2 LYS A 149 -22.389 -7.989 12.194 1.00 0.00 H +ATOM 2309 HE3 LYS A 149 -23.695 -7.770 11.012 1.00 0.00 H +ATOM 2310 NZ LYS A 149 -24.284 -8.769 12.763 1.00 0.00 N +ATOM 2311 HZ1 LYS A 149 -23.896 -9.380 13.467 1.00 0.00 H +ATOM 2312 HZ2 LYS A 149 -24.583 -7.911 13.211 1.00 0.00 H +ATOM 2313 HZ3 LYS A 149 -25.085 -9.215 12.339 1.00 0.00 H +ATOM 2314 C LYS A 149 -22.802 -10.576 7.080 1.00 0.00 C +ATOM 2315 O LYS A 149 -21.931 -10.089 6.343 1.00 0.00 O +ATOM 2316 N PRO A 150 -24.111 -10.474 6.795 1.00 0.00 N +ATOM 2317 CD PRO A 150 -25.241 -11.029 7.564 1.00 0.00 C +ATOM 2318 HD2 PRO A 150 -25.477 -10.366 8.398 1.00 0.00 H +ATOM 2319 HD3 PRO A 150 -25.110 -12.034 7.913 1.00 0.00 H +ATOM 2320 CG PRO A 150 -26.366 -11.014 6.552 1.00 0.00 C +ATOM 2321 HG2 PRO A 150 -27.342 -11.011 7.038 1.00 0.00 H +ATOM 2322 HG3 PRO A 150 -26.275 -11.865 5.874 1.00 0.00 H +ATOM 2323 CB PRO A 150 -26.110 -9.735 5.817 1.00 0.00 C +ATOM 2324 HB2 PRO A 150 -26.401 -8.889 6.443 1.00 0.00 H +ATOM 2325 HB3 PRO A 150 -26.644 -9.706 4.867 1.00 0.00 H +ATOM 2326 CA PRO A 150 -24.591 -9.767 5.602 1.00 0.00 C +ATOM 2327 HA PRO A 150 -24.360 -10.365 4.719 1.00 0.00 H +ATOM 2328 C PRO A 150 -24.004 -8.360 5.442 1.00 0.00 C +ATOM 2329 O PRO A 150 -23.530 -7.999 4.364 1.00 0.00 O +ATOM 2330 N GLY A 151 -23.971 -7.598 6.532 1.00 0.00 N +ATOM 2331 H GLY A 151 -24.350 -7.939 7.403 1.00 0.00 H +ATOM 2332 CA GLY A 151 -23.452 -6.240 6.483 1.00 0.00 C +ATOM 2333 HA2 GLY A 151 -23.992 -5.690 5.711 1.00 0.00 H +ATOM 2334 HA3 GLY A 151 -23.670 -5.768 7.441 1.00 0.00 H +ATOM 2335 C GLY A 151 -21.961 -6.082 6.221 1.00 0.00 C +ATOM 2336 O GLY A 151 -21.474 -4.966 6.060 1.00 0.00 O +ATOM 2337 N LEU A 152 -21.228 -7.187 6.189 1.00 0.00 N +ATOM 2338 H LEU A 152 -21.660 -8.090 6.323 1.00 0.00 H +ATOM 2339 CA LEU A 152 -19.796 -7.131 5.940 1.00 0.00 C +ATOM 2340 HA LEU A 152 -19.418 -6.143 6.199 1.00 0.00 H +ATOM 2341 CB LEU A 152 -19.066 -8.153 6.821 1.00 0.00 C +ATOM 2342 HB2 LEU A 152 -19.339 -7.950 7.858 1.00 0.00 H +ATOM 2343 HB3 LEU A 152 -19.463 -9.138 6.573 1.00 0.00 H +ATOM 2344 CG LEU A 152 -17.537 -8.250 6.743 1.00 0.00 C +ATOM 2345 HG LEU A 152 -17.247 -8.501 5.726 1.00 0.00 H +ATOM 2346 CD1 LEU A 152 -16.900 -6.934 7.128 1.00 0.00 C +ATOM 2347 HD11 LEU A 152 -15.815 -7.017 7.062 1.00 0.00 H +ATOM 2348 HD12 LEU A 152 -17.221 -6.140 6.457 1.00 0.00 H +ATOM 2349 HD13 LEU A 152 -17.175 -6.670 8.149 1.00 0.00 H +ATOM 2350 CD2 LEU A 152 -17.047 -9.353 7.649 1.00 0.00 C +ATOM 2351 HD21 LEU A 152 -15.965 -9.452 7.555 1.00 0.00 H +ATOM 2352 HD22 LEU A 152 -17.293 -9.116 8.684 1.00 0.00 H +ATOM 2353 HD23 LEU A 152 -17.507 -10.301 7.368 1.00 0.00 H +ATOM 2354 C LEU A 152 -19.475 -7.389 4.469 1.00 0.00 C +ATOM 2355 O LEU A 152 -18.430 -6.962 3.976 1.00 0.00 O +ATOM 2356 N GLN A 153 -20.408 -8.009 3.753 1.00 0.00 N +ATOM 2357 H GLN A 153 -21.272 -8.298 4.190 1.00 0.00 H +ATOM 2358 CA GLN A 153 -20.192 -8.359 2.352 1.00 0.00 C +ATOM 2359 HA GLN A 153 -19.385 -9.087 2.379 1.00 0.00 H +ATOM 2360 CB GLN A 153 -21.419 -9.071 1.780 1.00 0.00 C +ATOM 2361 HB2 GLN A 153 -21.845 -9.715 2.551 1.00 0.00 H +ATOM 2362 HB3 GLN A 153 -22.176 -8.333 1.510 1.00 0.00 H +ATOM 2363 CG GLN A 153 -21.107 -9.949 0.560 1.00 0.00 C +ATOM 2364 HG2 GLN A 153 -22.021 -10.449 0.239 1.00 0.00 H +ATOM 2365 HG3 GLN A 153 -20.781 -9.308 -0.260 1.00 0.00 H +ATOM 2366 CD GLN A 153 -20.040 -11.015 0.837 1.00 0.00 C +ATOM 2367 OE1 GLN A 153 -20.037 -11.663 1.884 1.00 0.00 O +ATOM 2368 NE2 GLN A 153 -19.128 -11.193 -0.106 1.00 0.00 N +ATOM 2369 HE21 GLN A 153 -18.392 -11.863 0.041 1.00 0.00 H +ATOM 2370 HE22 GLN A 153 -19.145 -10.623 -0.946 1.00 0.00 H +ATOM 2371 C GLN A 153 -19.730 -7.242 1.415 1.00 0.00 C +ATOM 2372 O GLN A 153 -18.867 -7.473 0.573 1.00 0.00 O +ATOM 2373 N LYS A 154 -20.269 -6.037 1.573 1.00 0.00 N +ATOM 2374 H LYS A 154 -20.971 -5.888 2.283 1.00 0.00 H +ATOM 2375 CA LYS A 154 -19.875 -4.917 0.718 1.00 0.00 C +ATOM 2376 HA LYS A 154 -20.013 -5.220 -0.322 1.00 0.00 H +ATOM 2377 CB LYS A 154 -20.752 -3.684 0.968 1.00 0.00 C +ATOM 2378 HB2 LYS A 154 -20.827 -3.518 2.044 1.00 0.00 H +ATOM 2379 HB3 LYS A 154 -20.278 -2.808 0.523 1.00 0.00 H +ATOM 2380 CG LYS A 154 -22.153 -3.826 0.362 1.00 0.00 C +ATOM 2381 HG2 LYS A 154 -22.090 -3.782 -0.726 1.00 0.00 H +ATOM 2382 HG3 LYS A 154 -22.539 -4.810 0.631 1.00 0.00 H +ATOM 2383 CD LYS A 154 -23.167 -2.797 0.869 1.00 0.00 C +ATOM 2384 HD2 LYS A 154 -24.161 -3.193 0.655 1.00 0.00 H +ATOM 2385 HD3 LYS A 154 -23.076 -2.677 1.950 1.00 0.00 H +ATOM 2386 CE LYS A 154 -23.040 -1.446 0.182 1.00 0.00 C +ATOM 2387 HE2 LYS A 154 -22.143 -0.930 0.529 1.00 0.00 H +ATOM 2388 HE3 LYS A 154 -22.955 -1.614 -0.893 1.00 0.00 H +ATOM 2389 NZ LYS A 154 -24.259 -0.612 0.440 1.00 0.00 N +ATOM 2390 HZ1 LYS A 154 -24.241 -0.255 1.387 1.00 0.00 H +ATOM 2391 HZ2 LYS A 154 -24.277 0.172 -0.200 1.00 0.00 H +ATOM 2392 HZ3 LYS A 154 -25.093 -1.168 0.309 1.00 0.00 H +ATOM 2393 C LYS A 154 -18.403 -4.583 0.880 1.00 0.00 C +ATOM 2394 O LYS A 154 -17.750 -4.177 -0.079 1.00 0.00 O +ATOM 2395 N VAL A 155 -17.880 -4.769 2.093 1.00 0.00 N +ATOM 2396 H VAL A 155 -18.456 -5.140 2.834 1.00 0.00 H +ATOM 2397 CA VAL A 155 -16.464 -4.521 2.374 1.00 0.00 C +ATOM 2398 HA VAL A 155 -16.153 -3.574 1.933 1.00 0.00 H +ATOM 2399 CB VAL A 155 -16.180 -4.492 3.907 1.00 0.00 C +ATOM 2400 HB VAL A 155 -16.629 -5.357 4.383 1.00 0.00 H +ATOM 2401 CG1 VAL A 155 -14.679 -4.551 4.174 1.00 0.00 C +ATOM 2402 HG11 VAL A 155 -14.498 -4.396 5.238 1.00 0.00 H +ATOM 2403 HG12 VAL A 155 -14.269 -5.528 3.916 1.00 0.00 H +ATOM 2404 HG13 VAL A 155 -14.161 -3.775 3.608 1.00 0.00 H +ATOM 2405 CG2 VAL A 155 -16.769 -3.241 4.526 1.00 0.00 C +ATOM 2406 HG21 VAL A 155 -16.648 -3.265 5.609 1.00 0.00 H +ATOM 2407 HG22 VAL A 155 -16.266 -2.355 4.140 1.00 0.00 H +ATOM 2408 HG23 VAL A 155 -17.833 -3.170 4.307 1.00 0.00 H +ATOM 2409 C VAL A 155 -15.644 -5.650 1.743 1.00 0.00 C +ATOM 2410 O VAL A 155 -14.627 -5.418 1.096 1.00 0.00 O +ATOM 2411 N VAL A 156 -16.118 -6.872 1.931 1.00 0.00 N +ATOM 2412 H VAL A 156 -16.969 -6.998 2.461 1.00 0.00 H +ATOM 2413 CA VAL A 156 -15.460 -8.056 1.410 1.00 0.00 C +ATOM 2414 HA VAL A 156 -14.438 -8.066 1.791 1.00 0.00 H +ATOM 2415 CB VAL A 156 -16.177 -9.340 1.933 1.00 0.00 C +ATOM 2416 HB VAL A 156 -17.251 -9.170 1.952 1.00 0.00 H +ATOM 2417 CG1 VAL A 156 -15.915 -10.531 1.038 1.00 0.00 C +ATOM 2418 HG11 VAL A 156 -16.320 -11.430 1.505 1.00 0.00 H +ATOM 2419 HG12 VAL A 156 -16.386 -10.403 0.063 1.00 0.00 H +ATOM 2420 HG13 VAL A 156 -14.834 -10.604 0.936 1.00 0.00 H +ATOM 2421 CG2 VAL A 156 -15.708 -9.647 3.342 1.00 0.00 C +ATOM 2422 HG21 VAL A 156 -16.296 -10.466 3.756 1.00 0.00 H +ATOM 2423 HG22 VAL A 156 -14.654 -9.928 3.339 1.00 0.00 H +ATOM 2424 HG23 VAL A 156 -15.834 -8.768 3.973 1.00 0.00 H +ATOM 2425 C VAL A 156 -15.353 -8.057 -0.118 1.00 0.00 C +ATOM 2426 O VAL A 156 -14.340 -8.487 -0.671 1.00 0.00 O +ATOM 2427 N ASP A 157 -16.377 -7.551 -0.798 1.00 0.00 N +ATOM 2428 H ASP A 157 -17.193 -7.209 -0.313 1.00 0.00 H +ATOM 2429 CA ASP A 157 -16.369 -7.522 -2.257 1.00 0.00 C +ATOM 2430 HA ASP A 157 -16.022 -8.494 -2.609 1.00 0.00 H +ATOM 2431 CB ASP A 157 -17.782 -7.306 -2.800 1.00 0.00 C +ATOM 2432 HB2 ASP A 157 -18.249 -6.468 -2.280 1.00 0.00 H +ATOM 2433 HB3 ASP A 157 -17.721 -7.055 -3.860 1.00 0.00 H +ATOM 2434 CG ASP A 157 -18.654 -8.545 -2.674 1.00 0.00 C +ATOM 2435 OD1 ASP A 157 -18.112 -9.663 -2.526 1.00 0.00 O +ATOM 2436 OD2 ASP A 157 -19.889 -8.398 -2.731 1.00 0.00 O +ATOM 2437 C ASP A 157 -15.405 -6.508 -2.874 1.00 0.00 C +ATOM 2438 O ASP A 157 -14.852 -6.758 -3.942 1.00 0.00 O +ATOM 2439 N VAL A 158 -15.168 -5.396 -2.182 1.00 0.00 N +ATOM 2440 H VAL A 158 -15.630 -5.249 -1.296 1.00 0.00 H +ATOM 2441 CA VAL A 158 -14.275 -4.353 -2.681 1.00 0.00 C +ATOM 2442 HA VAL A 158 -14.426 -4.285 -3.759 1.00 0.00 H +ATOM 2443 CB VAL A 158 -14.654 -2.970 -2.068 1.00 0.00 C +ATOM 2444 HB VAL A 158 -15.742 -2.880 -2.064 1.00 0.00 H +ATOM 2445 CG1 VAL A 158 -14.154 -2.854 -0.631 1.00 0.00 C +ATOM 2446 HG11 VAL A 158 -14.222 -1.812 -0.322 1.00 0.00 H +ATOM 2447 HG12 VAL A 158 -14.836 -3.391 0.010 1.00 0.00 H +ATOM 2448 HG13 VAL A 158 -13.129 -3.184 -0.489 1.00 0.00 H +ATOM 2449 CG2 VAL A 158 -14.123 -1.829 -2.923 1.00 0.00 C +ATOM 2450 HG21 VAL A 158 -14.579 -0.893 -2.598 1.00 0.00 H +ATOM 2451 HG22 VAL A 158 -13.043 -1.734 -2.817 1.00 0.00 H +ATOM 2452 HG23 VAL A 158 -14.377 -1.988 -3.971 1.00 0.00 H +ATOM 2453 C VAL A 158 -12.780 -4.640 -2.445 1.00 0.00 C +ATOM 2454 O VAL A 158 -11.914 -3.983 -3.019 1.00 0.00 O +ATOM 2455 N LEU A 159 -12.476 -5.654 -1.645 1.00 0.00 N +ATOM 2456 H LEU A 159 -13.209 -6.192 -1.205 1.00 0.00 H +ATOM 2457 CA LEU A 159 -11.087 -5.975 -1.336 1.00 0.00 C +ATOM 2458 HA LEU A 159 -10.662 -5.091 -0.865 1.00 0.00 H +ATOM 2459 CB LEU A 159 -11.003 -7.139 -0.340 1.00 0.00 C +ATOM 2460 HB2 LEU A 159 -11.554 -7.991 -0.742 1.00 0.00 H +ATOM 2461 HB3 LEU A 159 -9.955 -7.436 -0.268 1.00 0.00 H +ATOM 2462 CG LEU A 159 -11.504 -6.840 1.085 1.00 0.00 C +ATOM 2463 HG LEU A 159 -12.581 -6.723 1.063 1.00 0.00 H +ATOM 2464 CD1 LEU A 159 -11.180 -8.009 2.005 1.00 0.00 C +ATOM 2465 HD11 LEU A 159 -11.566 -7.808 3.004 1.00 0.00 H +ATOM 2466 HD12 LEU A 159 -11.648 -8.917 1.624 1.00 0.00 H +ATOM 2467 HD13 LEU A 159 -10.101 -8.157 2.060 1.00 0.00 H +ATOM 2468 CD2 LEU A 159 -10.871 -5.563 1.617 1.00 0.00 C +ATOM 2469 HD21 LEU A 159 -11.078 -5.467 2.683 1.00 0.00 H +ATOM 2470 HD22 LEU A 159 -9.793 -5.572 1.467 1.00 0.00 H +ATOM 2471 HD23 LEU A 159 -11.306 -4.692 1.128 1.00 0.00 H +ATOM 2472 C LEU A 159 -10.184 -6.217 -2.543 1.00 0.00 C +ATOM 2473 O LEU A 159 -8.999 -5.889 -2.504 1.00 0.00 O +ATOM 2474 N ASP A 160 -10.752 -6.741 -3.626 1.00 0.00 N +ATOM 2475 H ASP A 160 -11.734 -6.978 -3.614 1.00 0.00 H +ATOM 2476 CA ASP A 160 -9.985 -7.012 -4.848 1.00 0.00 C +ATOM 2477 HA ASP A 160 -9.182 -7.706 -4.599 1.00 0.00 H +ATOM 2478 CB ASP A 160 -10.881 -7.624 -5.936 1.00 0.00 C +ATOM 2479 HB2 ASP A 160 -11.858 -7.136 -5.926 1.00 0.00 H +ATOM 2480 HB3 ASP A 160 -10.430 -7.446 -6.914 1.00 0.00 H +ATOM 2481 CG ASP A 160 -11.046 -9.129 -5.794 1.00 0.00 C +ATOM 2482 OD1 ASP A 160 -10.124 -9.788 -5.259 1.00 0.00 O +ATOM 2483 OD2 ASP A 160 -12.097 -9.655 -6.234 1.00 0.00 O +ATOM 2484 C ASP A 160 -9.313 -5.774 -5.430 1.00 0.00 C +ATOM 2485 O ASP A 160 -8.216 -5.858 -5.975 1.00 0.00 O +ATOM 2486 N SER A 161 -9.968 -4.627 -5.301 1.00 0.00 N +ATOM 2487 H SER A 161 -10.854 -4.607 -4.815 1.00 0.00 H +ATOM 2488 CA SER A 161 -9.445 -3.390 -5.853 1.00 0.00 C +ATOM 2489 HA SER A 161 -8.990 -3.629 -6.815 1.00 0.00 H +ATOM 2490 CB SER A 161 -10.592 -2.421 -6.158 1.00 0.00 C +ATOM 2491 HB2 SER A 161 -10.196 -1.513 -6.615 1.00 0.00 H +ATOM 2492 HB3 SER A 161 -11.275 -2.892 -6.866 1.00 0.00 H +ATOM 2493 OG SER A 161 -11.317 -2.077 -4.990 1.00 0.00 O +ATOM 2494 HG SER A 161 -11.620 -2.877 -4.550 1.00 0.00 H +ATOM 2495 C SER A 161 -8.371 -2.689 -5.037 1.00 0.00 C +ATOM 2496 O SER A 161 -7.792 -1.707 -5.495 1.00 0.00 O +ATOM 2497 N ILE A 162 -8.108 -3.178 -3.831 1.00 0.00 N +ATOM 2498 H ILE A 162 -8.617 -3.982 -3.487 1.00 0.00 H +ATOM 2499 CA ILE A 162 -7.091 -2.566 -2.974 1.00 0.00 C +ATOM 2500 HA ILE A 162 -6.476 -1.883 -3.552 1.00 0.00 H +ATOM 2501 CB ILE A 162 -7.729 -1.783 -1.792 1.00 0.00 C +ATOM 2502 HB ILE A 162 -6.926 -1.387 -1.168 1.00 0.00 H +ATOM 2503 CG2 ILE A 162 -8.524 -0.602 -2.315 1.00 0.00 C +ATOM 2504 HG21 ILE A 162 -8.846 0.030 -1.488 1.00 0.00 H +ATOM 2505 HG22 ILE A 162 -7.900 -0.004 -2.979 1.00 0.00 H +ATOM 2506 HG23 ILE A 162 -9.402 -0.935 -2.870 1.00 0.00 H +ATOM 2507 CG1 ILE A 162 -8.629 -2.703 -0.958 1.00 0.00 C +ATOM 2508 HG12 ILE A 162 -9.624 -2.742 -1.405 1.00 0.00 H +ATOM 2509 HG13 ILE A 162 -8.257 -3.726 -0.940 1.00 0.00 H +ATOM 2510 CD1 ILE A 162 -8.763 -2.264 0.474 1.00 0.00 C +ATOM 2511 HD11 ILE A 162 -8.978 -1.200 0.511 1.00 0.00 H +ATOM 2512 HD12 ILE A 162 -9.561 -2.824 0.961 1.00 0.00 H +ATOM 2513 HD13 ILE A 162 -7.827 -2.449 1.001 1.00 0.00 H +ATOM 2514 C ILE A 162 -6.160 -3.648 -2.433 1.00 0.00 C +ATOM 2515 O ILE A 162 -5.740 -3.617 -1.274 1.00 0.00 O +ATOM 2516 N LYS A 163 -5.804 -4.580 -3.306 1.00 0.00 N +ATOM 2517 H LYS A 163 -6.197 -4.563 -4.237 1.00 0.00 H +ATOM 2518 CA LYS A 163 -4.957 -5.703 -2.940 1.00 0.00 C +ATOM 2519 HA LYS A 163 -5.478 -6.251 -2.157 1.00 0.00 H +ATOM 2520 CB LYS A 163 -4.821 -6.651 -4.133 1.00 0.00 C +ATOM 2521 HB2 LYS A 163 -5.823 -6.946 -4.451 1.00 0.00 H +ATOM 2522 HB3 LYS A 163 -4.355 -6.106 -4.956 1.00 0.00 H +ATOM 2523 CG LYS A 163 -4.012 -7.908 -3.863 1.00 0.00 C +ATOM 2524 HG2 LYS A 163 -2.994 -7.651 -3.572 1.00 0.00 H +ATOM 2525 HG3 LYS A 163 -4.483 -8.471 -3.056 1.00 0.00 H +ATOM 2526 CD LYS A 163 -3.940 -8.763 -5.118 1.00 0.00 C +ATOM 2527 HD2 LYS A 163 -4.946 -9.011 -5.461 1.00 0.00 H +ATOM 2528 HD3 LYS A 163 -3.441 -8.191 -5.902 1.00 0.00 H +ATOM 2529 CE LYS A 163 -3.150 -10.050 -4.896 1.00 0.00 C +ATOM 2530 HE2 LYS A 163 -2.923 -10.501 -5.863 1.00 0.00 H +ATOM 2531 HE3 LYS A 163 -2.208 -9.808 -4.400 1.00 0.00 H +ATOM 2532 NZ LYS A 163 -3.905 -11.033 -4.070 1.00 0.00 N +ATOM 2533 HZ1 LYS A 163 -4.730 -11.343 -4.561 1.00 0.00 H +ATOM 2534 HZ2 LYS A 163 -3.310 -11.828 -3.872 1.00 0.00 H +ATOM 2535 HZ3 LYS A 163 -4.173 -10.615 -3.188 1.00 0.00 H +ATOM 2536 C LYS A 163 -3.578 -5.362 -2.391 1.00 0.00 C +ATOM 2537 O LYS A 163 -3.083 -6.052 -1.499 1.00 0.00 O +ATOM 2538 N THR A 164 -2.963 -4.301 -2.906 1.00 0.00 N +ATOM 2539 H THR A 164 -3.404 -3.758 -3.633 1.00 0.00 H +ATOM 2540 CA THR A 164 -1.618 -3.932 -2.481 1.00 0.00 C +ATOM 2541 HA THR A 164 -1.232 -4.676 -1.784 1.00 0.00 H +ATOM 2542 CB THR A 164 -0.632 -3.919 -3.673 1.00 0.00 C +ATOM 2543 HB THR A 164 0.314 -3.479 -3.365 1.00 0.00 H +ATOM 2544 CG2 THR A 164 -0.365 -5.330 -4.159 1.00 0.00 C +ATOM 2545 HG21 THR A 164 0.294 -5.305 -5.023 1.00 0.00 H +ATOM 2546 HG22 THR A 164 0.125 -5.904 -3.372 1.00 0.00 H +ATOM 2547 HG23 THR A 164 -1.294 -5.825 -4.442 1.00 0.00 H +ATOM 2548 OG1 THR A 164 -1.182 -3.137 -4.742 1.00 0.00 O +ATOM 2549 HG1 THR A 164 -0.531 -3.113 -5.448 1.00 0.00 H +ATOM 2550 C THR A 164 -1.518 -2.609 -1.758 1.00 0.00 C +ATOM 2551 O THR A 164 -2.402 -1.754 -1.862 1.00 0.00 O +ATOM 2552 N LYS A 165 -0.409 -2.450 -1.045 1.00 0.00 N +ATOM 2553 H LYS A 165 0.267 -3.202 -1.013 1.00 0.00 H +ATOM 2554 CA LYS A 165 -0.125 -1.257 -0.264 1.00 0.00 C +ATOM 2555 HA LYS A 165 -0.860 -1.202 0.541 1.00 0.00 H +ATOM 2556 CB LYS A 165 1.264 -1.380 0.370 1.00 0.00 C +ATOM 2557 HB2 LYS A 165 1.252 -2.262 1.005 1.00 0.00 H +ATOM 2558 HB3 LYS A 165 2.003 -1.532 -0.416 1.00 0.00 H +ATOM 2559 CG LYS A 165 1.688 -0.190 1.203 1.00 0.00 C +ATOM 2560 HG2 LYS A 165 1.745 0.698 0.572 1.00 0.00 H +ATOM 2561 HG3 LYS A 165 0.937 -0.024 1.973 1.00 0.00 H +ATOM 2562 CD LYS A 165 3.050 -0.426 1.819 1.00 0.00 C +ATOM 2563 HD2 LYS A 165 3.010 -1.295 2.478 1.00 0.00 H +ATOM 2564 HD3 LYS A 165 3.781 -0.620 1.032 1.00 0.00 H +ATOM 2565 CE LYS A 165 3.499 0.786 2.615 1.00 0.00 C +ATOM 2566 HE2 LYS A 165 4.453 0.557 3.093 1.00 0.00 H +ATOM 2567 HE3 LYS A 165 3.647 1.622 1.930 1.00 0.00 H +ATOM 2568 NZ LYS A 165 2.500 1.174 3.659 1.00 0.00 N +ATOM 2569 HZ1 LYS A 165 2.834 1.966 4.188 1.00 0.00 H +ATOM 2570 HZ2 LYS A 165 1.620 1.419 3.227 1.00 0.00 H +ATOM 2571 HZ3 LYS A 165 2.337 0.401 4.288 1.00 0.00 H +ATOM 2572 C LYS A 165 -0.210 0.011 -1.093 1.00 0.00 C +ATOM 2573 O LYS A 165 0.416 0.115 -2.149 1.00 0.00 O +ATOM 2574 N GLY A 166 -1.007 0.961 -0.618 1.00 0.00 N +ATOM 2575 H GLY A 166 -1.519 0.810 0.237 1.00 0.00 H +ATOM 2576 CA GLY A 166 -1.154 2.227 -1.306 1.00 0.00 C +ATOM 2577 HA2 GLY A 166 -1.131 3.013 -0.551 1.00 0.00 H +ATOM 2578 HA3 GLY A 166 -0.311 2.399 -1.976 1.00 0.00 H +ATOM 2579 C GLY A 166 -2.430 2.391 -2.101 1.00 0.00 C +ATOM 2580 O GLY A 166 -2.855 3.522 -2.353 1.00 0.00 O +ATOM 2581 N LYS A 167 -3.044 1.287 -2.510 1.00 0.00 N +ATOM 2582 H LYS A 167 -2.669 0.377 -2.275 1.00 0.00 H +ATOM 2583 CA LYS A 167 -4.270 1.362 -3.291 1.00 0.00 C +ATOM 2584 HA LYS A 167 -4.126 2.097 -4.085 1.00 0.00 H +ATOM 2585 CB LYS A 167 -4.575 0.017 -3.950 1.00 0.00 C +ATOM 2586 HB2 LYS A 167 -4.625 -0.757 -3.183 1.00 0.00 H +ATOM 2587 HB3 LYS A 167 -5.555 0.098 -4.423 1.00 0.00 H +ATOM 2588 CG LYS A 167 -3.567 -0.389 -5.002 1.00 0.00 C +ATOM 2589 HG2 LYS A 167 -3.336 0.492 -5.601 1.00 0.00 H +ATOM 2590 HG3 LYS A 167 -2.650 -0.733 -4.523 1.00 0.00 H +ATOM 2591 CD LYS A 167 -4.121 -1.479 -5.904 1.00 0.00 C +ATOM 2592 HD2 LYS A 167 -4.279 -2.386 -5.319 1.00 0.00 H +ATOM 2593 HD3 LYS A 167 -5.079 -1.163 -6.320 1.00 0.00 H +ATOM 2594 CE LYS A 167 -3.171 -1.791 -7.061 1.00 0.00 C +ATOM 2595 HE2 LYS A 167 -2.230 -2.164 -6.658 1.00 0.00 H +ATOM 2596 HE3 LYS A 167 -3.615 -2.575 -7.676 1.00 0.00 H +ATOM 2597 NZ LYS A 167 -2.888 -0.603 -7.917 1.00 0.00 N +ATOM 2598 HZ1 LYS A 167 -3.745 -0.239 -8.308 1.00 0.00 H +ATOM 2599 HZ2 LYS A 167 -2.436 0.113 -7.366 1.00 0.00 H +ATOM 2600 HZ3 LYS A 167 -2.260 -0.865 -8.669 1.00 0.00 H +ATOM 2601 C LYS A 167 -5.462 1.809 -2.454 1.00 0.00 C +ATOM 2602 O LYS A 167 -5.569 1.471 -1.271 1.00 0.00 O +ATOM 2603 N SER A 168 -6.352 2.576 -3.074 1.00 0.00 N +ATOM 2604 H SER A 168 -6.229 2.800 -4.050 1.00 0.00 H +ATOM 2605 CA SER A 168 -7.552 3.065 -2.413 1.00 0.00 C +ATOM 2606 HA SER A 168 -7.781 2.418 -1.573 1.00 0.00 H +ATOM 2607 CB SER A 168 -7.360 4.501 -1.899 1.00 0.00 C +ATOM 2608 HB2 SER A 168 -8.237 4.773 -1.319 1.00 0.00 H +ATOM 2609 HB3 SER A 168 -6.489 4.528 -1.246 1.00 0.00 H +ATOM 2610 OG SER A 168 -7.162 5.433 -2.949 1.00 0.00 O +ATOM 2611 HG SER A 168 -6.429 5.137 -3.493 1.00 0.00 H +ATOM 2612 C SER A 168 -8.717 2.994 -3.394 1.00 0.00 C +ATOM 2613 O SER A 168 -8.513 2.857 -4.604 1.00 0.00 O +ATOM 2614 N ALA A 169 -9.934 3.065 -2.874 1.00 0.00 N +ATOM 2615 H ALA A 169 -10.059 3.164 -1.877 1.00 0.00 H +ATOM 2616 CA ALA A 169 -11.121 3.001 -3.707 1.00 0.00 C +ATOM 2617 HA ALA A 169 -10.917 3.453 -4.679 1.00 0.00 H +ATOM 2618 CB ALA A 169 -11.536 1.548 -3.919 1.00 0.00 C +ATOM 2619 HB1 ALA A 169 -12.439 1.509 -4.529 1.00 0.00 H +ATOM 2620 HB2 ALA A 169 -10.742 1.010 -4.437 1.00 0.00 H +ATOM 2621 HB3 ALA A 169 -11.730 1.057 -2.968 1.00 0.00 H +ATOM 2622 C ALA A 169 -12.251 3.773 -3.048 1.00 0.00 C +ATOM 2623 O ALA A 169 -12.325 3.855 -1.821 1.00 0.00 O +ATOM 2624 N ASP A 170 -13.097 4.385 -3.867 1.00 0.00 N +ATOM 2625 H ASP A 170 -12.990 4.311 -4.868 1.00 0.00 H +ATOM 2626 CA ASP A 170 -14.232 5.121 -3.346 1.00 0.00 C +ATOM 2627 HA ASP A 170 -13.897 5.840 -2.596 1.00 0.00 H +ATOM 2628 CB ASP A 170 -14.968 5.860 -4.469 1.00 0.00 C +ATOM 2629 HB2 ASP A 170 -15.251 5.148 -5.247 1.00 0.00 H +ATOM 2630 HB3 ASP A 170 -15.880 6.298 -4.060 1.00 0.00 H +ATOM 2631 CG ASP A 170 -14.129 6.982 -5.080 1.00 0.00 C +ATOM 2632 OD1 ASP A 170 -13.422 7.694 -4.330 1.00 0.00 O +ATOM 2633 OD2 ASP A 170 -14.177 7.159 -6.316 1.00 0.00 O +ATOM 2634 C ASP A 170 -15.120 4.068 -2.692 1.00 0.00 C +ATOM 2635 O ASP A 170 -15.316 2.980 -3.240 1.00 0.00 O +ATOM 2636 N PHE A 171 -15.615 4.381 -1.501 1.00 0.00 N +ATOM 2637 H PHE A 171 -15.411 5.284 -1.096 1.00 0.00 H +ATOM 2638 CA PHE A 171 -16.446 3.456 -0.749 1.00 0.00 C +ATOM 2639 HA PHE A 171 -16.958 2.770 -1.424 1.00 0.00 H +ATOM 2640 CB PHE A 171 -15.555 2.684 0.229 1.00 0.00 C +ATOM 2641 HB2 PHE A 171 -14.649 2.393 -0.304 1.00 0.00 H +ATOM 2642 HB3 PHE A 171 -15.225 3.315 1.055 1.00 0.00 H +ATOM 2643 CG PHE A 171 -16.161 1.414 0.731 1.00 0.00 C +ATOM 2644 CD1 PHE A 171 -16.529 0.409 -0.154 1.00 0.00 C +ATOM 2645 HD1 PHE A 171 -16.376 0.541 -1.216 1.00 0.00 H +ATOM 2646 CE1 PHE A 171 -17.106 -0.767 0.305 1.00 0.00 C +ATOM 2647 HE1 PHE A 171 -17.377 -1.544 -0.394 1.00 0.00 H +ATOM 2648 CZ PHE A 171 -17.318 -0.949 1.664 1.00 0.00 C +ATOM 2649 HZ PHE A 171 -17.777 -1.857 2.024 1.00 0.00 H +ATOM 2650 CE2 PHE A 171 -16.951 0.050 2.557 1.00 0.00 C +ATOM 2651 HE2 PHE A 171 -17.132 -0.076 3.614 1.00 0.00 H +ATOM 2652 CD2 PHE A 171 -16.376 1.222 2.089 1.00 0.00 C +ATOM 2653 HD2 PHE A 171 -16.102 1.995 2.788 1.00 0.00 H +ATOM 2654 C PHE A 171 -17.478 4.290 0.003 1.00 0.00 C +ATOM 2655 O PHE A 171 -17.322 4.569 1.189 1.00 0.00 O +ATOM 2656 N THR A 172 -18.498 4.736 -0.717 1.00 0.00 N +ATOM 2657 H THR A 172 -18.562 4.505 -1.698 1.00 0.00 H +ATOM 2658 CA THR A 172 -19.544 5.563 -0.143 1.00 0.00 C +ATOM 2659 HA THR A 172 -19.168 6.058 0.743 1.00 0.00 H +ATOM 2660 CB THR A 172 -20.002 6.664 -1.128 1.00 0.00 C +ATOM 2661 HB THR A 172 -20.767 7.280 -0.654 1.00 0.00 H +ATOM 2662 CG2 THR A 172 -18.836 7.565 -1.509 1.00 0.00 C +ATOM 2663 HG21 THR A 172 -19.201 8.389 -2.122 1.00 0.00 H +ATOM 2664 HG22 THR A 172 -18.375 7.975 -0.610 1.00 0.00 H +ATOM 2665 HG23 THR A 172 -18.086 7.011 -2.076 1.00 0.00 H +ATOM 2666 OG1 THR A 172 -20.556 6.062 -2.307 1.00 0.00 O +ATOM 2667 HG1 THR A 172 -21.498 5.925 -2.168 1.00 0.00 H +ATOM 2668 C THR A 172 -20.770 4.761 0.255 1.00 0.00 C +ATOM 2669 O THR A 172 -20.928 3.599 -0.124 1.00 0.00 O +ATOM 2670 N ASN A 173 -21.605 5.386 1.075 1.00 0.00 N +ATOM 2671 H ASN A 173 -21.386 6.326 1.374 1.00 0.00 H +ATOM 2672 CA ASN A 173 -22.858 4.802 1.529 1.00 0.00 C +ATOM 2673 HA ASN A 173 -23.289 5.518 2.229 1.00 0.00 H +ATOM 2674 CB ASN A 173 -23.829 4.673 0.349 1.00 0.00 C +ATOM 2675 HB2 ASN A 173 -23.475 3.919 -0.354 1.00 0.00 H +ATOM 2676 HB3 ASN A 173 -24.803 4.349 0.718 1.00 0.00 H +ATOM 2677 CG ASN A 173 -24.028 5.988 -0.389 1.00 0.00 C +ATOM 2678 OD1 ASN A 173 -23.476 6.195 -1.466 1.00 0.00 O +ATOM 2679 ND2 ASN A 173 -24.785 6.893 0.204 1.00 0.00 N +ATOM 2680 HD21 ASN A 173 -25.215 6.689 1.093 1.00 0.00 H +ATOM 2681 HD22 ASN A 173 -24.938 7.781 -0.249 1.00 0.00 H +ATOM 2682 C ASN A 173 -22.759 3.482 2.294 1.00 0.00 C +ATOM 2683 O ASN A 173 -23.650 2.639 2.196 1.00 0.00 O +ATOM 2684 N PHE A 174 -21.664 3.278 3.020 1.00 0.00 N +ATOM 2685 H PHE A 174 -20.943 3.982 3.078 1.00 0.00 H +ATOM 2686 CA PHE A 174 -21.541 2.070 3.827 1.00 0.00 C +ATOM 2687 HA PHE A 174 -22.132 1.259 3.399 1.00 0.00 H +ATOM 2688 CB PHE A 174 -20.101 1.572 3.951 1.00 0.00 C +ATOM 2689 HB2 PHE A 174 -19.723 1.337 2.955 1.00 0.00 H +ATOM 2690 HB3 PHE A 174 -19.477 2.365 4.363 1.00 0.00 H +ATOM 2691 CG PHE A 174 -19.977 0.353 4.821 1.00 0.00 C +ATOM 2692 CD1 PHE A 174 -20.329 -0.902 4.334 1.00 0.00 C +ATOM 2693 HD1 PHE A 174 -20.659 -1.007 3.311 1.00 0.00 H +ATOM 2694 CE1 PHE A 174 -20.281 -2.027 5.155 1.00 0.00 C +ATOM 2695 HE1 PHE A 174 -20.545 -2.994 4.756 1.00 0.00 H +ATOM 2696 CZ PHE A 174 -19.878 -1.899 6.478 1.00 0.00 C +ATOM 2697 HZ PHE A 174 -19.842 -2.767 7.117 1.00 0.00 H +ATOM 2698 CE2 PHE A 174 -19.526 -0.658 6.969 1.00 0.00 C +ATOM 2699 HE2 PHE A 174 -19.224 -0.558 8.000 1.00 0.00 H +ATOM 2700 CD2 PHE A 174 -19.574 0.461 6.146 1.00 0.00 C +ATOM 2701 HD2 PHE A 174 -19.312 1.428 6.551 1.00 0.00 H +ATOM 2702 C PHE A 174 -22.080 2.416 5.221 1.00 0.00 C +ATOM 2703 O PHE A 174 -21.726 3.449 5.800 1.00 0.00 O +ATOM 2704 N ASP A 175 -22.911 1.533 5.759 1.00 0.00 N +ATOM 2705 H ASP A 175 -23.148 0.691 5.257 1.00 0.00 H +ATOM 2706 CA ASP A 175 -23.519 1.743 7.066 1.00 0.00 C +ATOM 2707 HA ASP A 175 -23.422 2.789 7.345 1.00 0.00 H +ATOM 2708 CB ASP A 175 -25.020 1.482 6.959 1.00 0.00 C +ATOM 2709 HB2 ASP A 175 -25.404 2.032 6.097 1.00 0.00 H +ATOM 2710 HB3 ASP A 175 -25.209 0.421 6.787 1.00 0.00 H +ATOM 2711 CG ASP A 175 -25.791 1.939 8.178 1.00 0.00 C +ATOM 2712 OD1 ASP A 175 -25.190 2.230 9.238 1.00 0.00 O +ATOM 2713 OD2 ASP A 175 -27.027 2.007 8.055 1.00 0.00 O +ATOM 2714 C ASP A 175 -22.872 0.814 8.094 1.00 0.00 C +ATOM 2715 O ASP A 175 -23.124 -0.391 8.113 1.00 0.00 O +ATOM 2716 N PRO A 176 -22.052 1.374 8.990 1.00 0.00 N +ATOM 2717 CD PRO A 176 -21.701 2.801 9.113 1.00 0.00 C +ATOM 2718 HD2 PRO A 176 -22.573 3.453 9.066 1.00 0.00 H +ATOM 2719 HD3 PRO A 176 -20.961 3.068 8.359 1.00 0.00 H +ATOM 2720 CG PRO A 176 -21.099 2.878 10.498 1.00 0.00 C +ATOM 2721 HG2 PRO A 176 -21.892 2.948 11.241 1.00 0.00 H +ATOM 2722 HG3 PRO A 176 -20.411 3.719 10.591 1.00 0.00 H +ATOM 2723 CB PRO A 176 -20.387 1.555 10.632 1.00 0.00 C +ATOM 2724 HB2 PRO A 176 -20.167 1.320 11.674 1.00 0.00 H +ATOM 2725 HB3 PRO A 176 -19.466 1.571 10.046 1.00 0.00 H +ATOM 2726 CA PRO A 176 -21.378 0.565 10.013 1.00 0.00 C +ATOM 2727 HA PRO A 176 -20.815 -0.232 9.529 1.00 0.00 H +ATOM 2728 C PRO A 176 -22.312 -0.094 11.045 1.00 0.00 C +ATOM 2729 O PRO A 176 -21.908 -1.008 11.769 1.00 0.00 O +ATOM 2730 N ARG A 177 -23.570 0.332 11.086 1.00 0.00 N +ATOM 2731 H ARG A 177 -23.886 1.070 10.468 1.00 0.00 H +ATOM 2732 CA ARG A 177 -24.516 -0.266 12.019 1.00 0.00 C +ATOM 2733 HA ARG A 177 -24.117 -0.169 13.030 1.00 0.00 H +ATOM 2734 CB ARG A 177 -25.867 0.456 11.969 1.00 0.00 C +ATOM 2735 HB2 ARG A 177 -26.218 0.485 10.937 1.00 0.00 H +ATOM 2736 HB3 ARG A 177 -26.588 -0.120 12.552 1.00 0.00 H +ATOM 2737 CG ARG A 177 -25.801 1.859 12.555 1.00 0.00 C +ATOM 2738 HG2 ARG A 177 -25.487 1.790 13.597 1.00 0.00 H +ATOM 2739 HG3 ARG A 177 -25.070 2.446 11.999 1.00 0.00 H +ATOM 2740 CD ARG A 177 -27.133 2.555 12.494 1.00 0.00 C +ATOM 2741 HD2 ARG A 177 -27.881 1.938 12.994 1.00 0.00 H +ATOM 2742 HD3 ARG A 177 -27.052 3.506 13.022 1.00 0.00 H +ATOM 2743 NE ARG A 177 -27.543 2.817 11.123 1.00 0.00 N +ATOM 2744 HE ARG A 177 -26.874 2.621 10.388 1.00 0.00 H +ATOM 2745 CZ ARG A 177 -28.727 3.307 10.782 1.00 0.00 C +ATOM 2746 NH1 ARG A 177 -29.631 3.591 11.711 1.00 0.00 N +ATOM 2747 HH11 ARG A 177 -29.416 3.431 12.683 1.00 0.00 H +ATOM 2748 HH12 ARG A 177 -30.512 4.001 11.443 1.00 0.00 H +ATOM 2749 NH2 ARG A 177 -29.004 3.532 9.510 1.00 0.00 N +ATOM 2750 HH21 ARG A 177 -29.897 3.909 9.237 1.00 0.00 H +ATOM 2751 HH22 ARG A 177 -28.316 3.288 8.807 1.00 0.00 H +ATOM 2752 C ARG A 177 -24.678 -1.756 11.735 1.00 0.00 C +ATOM 2753 O ARG A 177 -24.984 -2.542 12.633 1.00 0.00 O +ATOM 2754 N GLY A 178 -24.392 -2.153 10.499 1.00 0.00 N +ATOM 2755 H GLY A 178 -24.117 -1.480 9.796 1.00 0.00 H +ATOM 2756 CA GLY A 178 -24.507 -3.552 10.132 1.00 0.00 C +ATOM 2757 HA2 GLY A 178 -25.478 -3.929 10.457 1.00 0.00 H +ATOM 2758 HA3 GLY A 178 -24.463 -3.617 9.045 1.00 0.00 H +ATOM 2759 C GLY A 178 -23.422 -4.445 10.702 1.00 0.00 C +ATOM 2760 O GLY A 178 -23.465 -5.661 10.521 1.00 0.00 O +ATOM 2761 N LEU A 179 -22.446 -3.855 11.385 1.00 0.00 N +ATOM 2762 H LEU A 179 -22.448 -2.853 11.511 1.00 0.00 H +ATOM 2763 CA LEU A 179 -21.350 -4.628 11.970 1.00 0.00 C +ATOM 2764 HA LEU A 179 -21.327 -5.633 11.549 1.00 0.00 H +ATOM 2765 CB LEU A 179 -20.002 -3.963 11.663 1.00 0.00 C +ATOM 2766 HB2 LEU A 179 -19.973 -3.025 12.222 1.00 0.00 H +ATOM 2767 HB3 LEU A 179 -19.205 -4.593 12.061 1.00 0.00 H +ATOM 2768 CG LEU A 179 -19.679 -3.644 10.197 1.00 0.00 C +ATOM 2769 HG LEU A 179 -20.501 -3.078 9.756 1.00 0.00 H +ATOM 2770 CD1 LEU A 179 -18.444 -2.777 10.130 1.00 0.00 C +ATOM 2771 HD11 LEU A 179 -17.600 -3.275 10.606 1.00 0.00 H +ATOM 2772 HD12 LEU A 179 -18.184 -2.573 9.092 1.00 0.00 H +ATOM 2773 HD13 LEU A 179 -18.622 -1.826 10.632 1.00 0.00 H +ATOM 2774 CD2 LEU A 179 -19.493 -4.917 9.405 1.00 0.00 C +ATOM 2775 HD21 LEU A 179 -20.420 -5.491 9.393 1.00 0.00 H +ATOM 2776 HD22 LEU A 179 -19.224 -4.681 8.376 1.00 0.00 H +ATOM 2777 HD23 LEU A 179 -18.703 -5.524 9.847 1.00 0.00 H +ATOM 2778 C LEU A 179 -21.490 -4.771 13.481 1.00 0.00 C +ATOM 2779 O LEU A 179 -20.661 -5.423 14.125 1.00 0.00 O +ATOM 2780 N LEU A 180 -22.528 -4.162 14.048 1.00 0.00 N +ATOM 2781 H LEU A 180 -23.190 -3.647 13.485 1.00 0.00 H +ATOM 2782 CA LEU A 180 -22.734 -4.213 15.493 1.00 0.00 C +ATOM 2783 HA LEU A 180 -21.748 -4.196 15.953 1.00 0.00 H +ATOM 2784 CB LEU A 180 -23.479 -2.965 15.982 1.00 0.00 C +ATOM 2785 HB2 LEU A 180 -24.473 -2.967 15.531 1.00 0.00 H +ATOM 2786 HB3 LEU A 180 -23.618 -3.064 17.061 1.00 0.00 H +ATOM 2787 CG LEU A 180 -22.832 -1.610 15.710 1.00 0.00 C +ATOM 2788 HG LEU A 180 -22.809 -1.430 14.635 1.00 0.00 H +ATOM 2789 CD1 LEU A 180 -23.663 -0.524 16.362 1.00 0.00 C +ATOM 2790 HD11 LEU A 180 -23.249 0.451 16.107 1.00 0.00 H +ATOM 2791 HD12 LEU A 180 -24.690 -0.570 15.999 1.00 0.00 H +ATOM 2792 HD13 LEU A 180 -23.659 -0.645 17.446 1.00 0.00 H +ATOM 2793 CD2 LEU A 180 -21.407 -1.587 16.240 1.00 0.00 C +ATOM 2794 HD21 LEU A 180 -21.003 -0.578 16.158 1.00 0.00 H +ATOM 2795 HD22 LEU A 180 -21.384 -1.892 17.287 1.00 0.00 H +ATOM 2796 HD23 LEU A 180 -20.772 -2.247 15.650 1.00 0.00 H +ATOM 2797 C LEU A 180 -23.462 -5.459 15.992 1.00 0.00 C +ATOM 2798 O LEU A 180 -24.342 -6.002 15.317 1.00 0.00 O +ATOM 2799 N PRO A 181 -23.055 -5.969 17.163 1.00 0.00 N +ATOM 2800 CD PRO A 181 -21.921 -5.578 18.011 1.00 0.00 C +ATOM 2801 HD2 PRO A 181 -21.930 -4.512 18.241 1.00 0.00 H +ATOM 2802 HD3 PRO A 181 -20.984 -5.876 17.539 1.00 0.00 H +ATOM 2803 CG PRO A 181 -22.164 -6.394 19.256 1.00 0.00 C +ATOM 2804 HG2 PRO A 181 -22.887 -5.884 19.889 1.00 0.00 H +ATOM 2805 HG3 PRO A 181 -21.239 -6.571 19.804 1.00 0.00 H +ATOM 2806 CB PRO A 181 -22.729 -7.652 18.736 1.00 0.00 C +ATOM 2807 HB2 PRO A 181 -23.210 -8.222 19.527 1.00 0.00 H +ATOM 2808 HB3 PRO A 181 -21.948 -8.249 18.264 1.00 0.00 H +ATOM 2809 CA PRO A 181 -23.722 -7.152 17.698 1.00 0.00 C +ATOM 2810 HA PRO A 181 -23.905 -7.915 16.941 1.00 0.00 H +ATOM 2811 C PRO A 181 -25.026 -6.689 18.339 1.00 0.00 C +ATOM 2812 O PRO A 181 -25.301 -5.493 18.418 1.00 0.00 O +ATOM 2813 N GLU A 182 -25.823 -7.642 18.802 1.00 0.00 N +ATOM 2814 H GLU A 182 -25.535 -8.612 18.765 1.00 0.00 H +ATOM 2815 CA GLU A 182 -27.101 -7.332 19.430 1.00 0.00 C +ATOM 2816 HA GLU A 182 -27.676 -6.702 18.750 1.00 0.00 H +ATOM 2817 CB GLU A 182 -27.883 -8.621 19.647 1.00 0.00 C +ATOM 2818 HB2 GLU A 182 -28.039 -9.109 18.683 1.00 0.00 H +ATOM 2819 HB3 GLU A 182 -27.284 -9.286 20.270 1.00 0.00 H +ATOM 2820 CG GLU A 182 -29.212 -8.422 20.316 1.00 0.00 C +ATOM 2821 HG2 GLU A 182 -29.118 -7.764 21.179 1.00 0.00 H +ATOM 2822 HG3 GLU A 182 -29.900 -7.953 19.610 1.00 0.00 H +ATOM 2823 CD GLU A 182 -29.806 -9.726 20.808 1.00 0.00 C +ATOM 2824 OE1 GLU A 182 -29.874 -10.683 19.998 1.00 0.00 O +ATOM 2825 OE2 GLU A 182 -30.203 -9.787 21.999 1.00 0.00 O +ATOM 2826 C GLU A 182 -26.940 -6.573 20.754 1.00 0.00 C +ATOM 2827 O GLU A 182 -27.607 -5.560 20.984 1.00 0.00 O +ATOM 2828 N SER A 183 -26.031 -7.040 21.604 1.00 0.00 N +ATOM 2829 H SER A 183 -25.518 -7.884 21.386 1.00 0.00 H +ATOM 2830 CA SER A 183 -25.814 -6.407 22.897 1.00 0.00 C +ATOM 2831 HA SER A 183 -26.718 -5.868 23.182 1.00 0.00 H +ATOM 2832 CB SER A 183 -25.591 -7.463 23.985 1.00 0.00 C +ATOM 2833 HB2 SER A 183 -26.473 -8.097 24.074 1.00 0.00 H +ATOM 2834 HB3 SER A 183 -24.734 -8.078 23.711 1.00 0.00 H +ATOM 2835 OG SER A 183 -25.310 -6.851 25.232 1.00 0.00 O +ATOM 2836 HG SER A 183 -26.112 -6.846 25.762 1.00 0.00 H +ATOM 2837 C SER A 183 -24.658 -5.420 22.907 1.00 0.00 C +ATOM 2838 O SER A 183 -23.630 -5.633 22.262 1.00 0.00 O +ATOM 2839 N LEU A 184 -24.830 -4.352 23.677 1.00 0.00 N +ATOM 2840 H LEU A 184 -25.688 -4.242 24.196 1.00 0.00 H +ATOM 2841 CA LEU A 184 -23.806 -3.336 23.811 1.00 0.00 C +ATOM 2842 HA LEU A 184 -23.032 -3.488 23.060 1.00 0.00 H +ATOM 2843 CB LEU A 184 -24.390 -1.930 23.620 1.00 0.00 C +ATOM 2844 HB2 LEU A 184 -25.213 -1.796 24.324 1.00 0.00 H +ATOM 2845 HB3 LEU A 184 -23.623 -1.201 23.879 1.00 0.00 H +ATOM 2846 CG LEU A 184 -24.875 -1.547 22.212 1.00 0.00 C +ATOM 2847 HG LEU A 184 -25.771 -2.123 21.978 1.00 0.00 H +ATOM 2848 CD1 LEU A 184 -25.230 -0.065 22.179 1.00 0.00 C +ATOM 2849 HD11 LEU A 184 -25.634 0.193 21.200 1.00 0.00 H +ATOM 2850 HD12 LEU A 184 -25.984 0.152 22.937 1.00 0.00 H +ATOM 2851 HD13 LEU A 184 -24.345 0.542 22.369 1.00 0.00 H +ATOM 2852 CD2 LEU A 184 -23.812 -1.863 21.166 1.00 0.00 C +ATOM 2853 HD21 LEU A 184 -24.122 -1.475 20.196 1.00 0.00 H +ATOM 2854 HD22 LEU A 184 -22.858 -1.412 21.439 1.00 0.00 H +ATOM 2855 HD23 LEU A 184 -23.690 -2.941 21.058 1.00 0.00 H +ATOM 2856 C LEU A 184 -23.076 -3.438 25.150 1.00 0.00 C +ATOM 2857 O LEU A 184 -22.463 -2.462 25.587 1.00 0.00 O +ATOM 2858 N ASP A 185 -23.165 -4.596 25.810 1.00 0.00 N +ATOM 2859 H ASP A 185 -23.697 -5.360 25.418 1.00 0.00 H +ATOM 2860 CA ASP A 185 -22.463 -4.815 27.081 1.00 0.00 C +ATOM 2861 HA ASP A 185 -22.708 -4.019 27.786 1.00 0.00 H +ATOM 2862 CB ASP A 185 -22.808 -6.183 27.681 1.00 0.00 C +ATOM 2863 HB2 ASP A 185 -22.836 -6.906 26.867 1.00 0.00 H +ATOM 2864 HB3 ASP A 185 -22.035 -6.479 28.388 1.00 0.00 H +ATOM 2865 CG ASP A 185 -24.154 -6.193 28.400 1.00 0.00 C +ATOM 2866 OD1 ASP A 185 -24.687 -5.110 28.723 1.00 0.00 O +ATOM 2867 OD2 ASP A 185 -24.670 -7.297 28.651 1.00 0.00 O +ATOM 2868 C ASP A 185 -20.969 -4.753 26.766 1.00 0.00 C +ATOM 2869 O ASP A 185 -20.522 -5.334 25.769 1.00 0.00 O +ATOM 2870 N TYR A 186 -20.197 -4.122 27.647 1.00 0.00 N +ATOM 2871 H TYR A 186 -20.605 -3.688 28.463 1.00 0.00 H +ATOM 2872 CA TYR A 186 -18.772 -3.934 27.402 1.00 0.00 C +ATOM 2873 HA TYR A 186 -18.421 -4.719 26.734 1.00 0.00 H +ATOM 2874 CB TYR A 186 -18.584 -2.581 26.696 1.00 0.00 C +ATOM 2875 HB2 TYR A 186 -17.548 -2.462 26.377 1.00 0.00 H +ATOM 2876 HB3 TYR A 186 -19.197 -2.571 25.796 1.00 0.00 H +ATOM 2877 CG TYR A 186 -18.986 -1.392 27.562 1.00 0.00 C +ATOM 2878 CD1 TYR A 186 -18.060 -0.774 28.418 1.00 0.00 C +ATOM 2879 HD1 TYR A 186 -17.042 -1.126 28.448 1.00 0.00 H +ATOM 2880 CE1 TYR A 186 -18.432 0.287 29.248 1.00 0.00 C +ATOM 2881 HE1 TYR A 186 -17.707 0.744 29.905 1.00 0.00 H +ATOM 2882 CZ TYR A 186 -19.739 0.746 29.223 1.00 0.00 C +ATOM 2883 OH TYR A 186 -20.105 1.794 30.034 1.00 0.00 O +ATOM 2884 HH TYR A 186 -21.037 2.018 29.960 1.00 0.00 H +ATOM 2885 CE2 TYR A 186 -20.678 0.157 28.382 1.00 0.00 C +ATOM 2886 HE2 TYR A 186 -21.696 0.516 28.367 1.00 0.00 H +ATOM 2887 CD2 TYR A 186 -20.297 -0.907 27.558 1.00 0.00 C +ATOM 2888 HD2 TYR A 186 -21.029 -1.358 26.929 1.00 0.00 H +ATOM 2889 C TYR A 186 -17.847 -3.940 28.618 1.00 0.00 C +ATOM 2890 O TYR A 186 -18.290 -3.844 29.772 1.00 0.00 O +ATOM 2891 N TRP A 187 -16.553 -3.992 28.309 1.00 0.00 N +ATOM 2892 H TRP A 187 -16.296 -4.054 27.334 1.00 0.00 H +ATOM 2893 CA TRP A 187 -15.463 -3.925 29.271 1.00 0.00 C +ATOM 2894 HA TRP A 187 -15.834 -3.854 30.288 1.00 0.00 H +ATOM 2895 CB TRP A 187 -14.488 -5.088 29.115 1.00 0.00 C +ATOM 2896 HB2 TRP A 187 -14.195 -5.172 28.068 1.00 0.00 H +ATOM 2897 HB3 TRP A 187 -13.587 -4.860 29.685 1.00 0.00 H +ATOM 2898 CG TRP A 187 -14.989 -6.412 29.589 1.00 0.00 C +ATOM 2899 CD1 TRP A 187 -15.205 -6.793 30.882 1.00 0.00 C +ATOM 2900 HD1 TRP A 187 -15.074 -6.150 31.740 1.00 0.00 H +ATOM 2901 NE1 TRP A 187 -15.583 -8.115 30.930 1.00 0.00 N +ATOM 2902 HE1 TRP A 187 -15.791 -8.614 31.783 1.00 0.00 H +ATOM 2903 CE2 TRP A 187 -15.629 -8.612 29.655 1.00 0.00 C +ATOM 2904 CZ2 TRP A 187 -15.955 -9.891 29.198 1.00 0.00 C +ATOM 2905 HZ2 TRP A 187 -16.258 -10.669 29.881 1.00 0.00 H +ATOM 2906 CH2 TRP A 187 -15.906 -10.111 27.844 1.00 0.00 C +ATOM 2907 HH2 TRP A 187 -16.150 -11.090 27.457 1.00 0.00 H +ATOM 2908 CZ3 TRP A 187 -15.540 -9.092 26.949 1.00 0.00 C +ATOM 2909 HZ3 TRP A 187 -15.497 -9.304 25.890 1.00 0.00 H +ATOM 2910 CE3 TRP A 187 -15.217 -7.817 27.404 1.00 0.00 C +ATOM 2911 HE3 TRP A 187 -14.940 -7.040 26.708 1.00 0.00 H +ATOM 2912 CD2 TRP A 187 -15.260 -7.564 28.781 1.00 0.00 C +ATOM 2913 C TRP A 187 -14.760 -2.655 28.828 1.00 0.00 C +ATOM 2914 O TRP A 187 -14.797 -2.313 27.645 1.00 0.00 O +ATOM 2915 N THR A 188 -14.112 -1.963 29.751 1.00 0.00 N +ATOM 2916 H THR A 188 -14.129 -2.268 30.715 1.00 0.00 H +ATOM 2917 CA THR A 188 -13.421 -0.724 29.428 1.00 0.00 C +ATOM 2918 HA THR A 188 -13.088 -0.818 28.407 1.00 0.00 H +ATOM 2919 CB THR A 188 -14.370 0.501 29.581 1.00 0.00 C +ATOM 2920 HB THR A 188 -15.224 0.372 28.916 1.00 0.00 H +ATOM 2921 CG2 THR A 188 -14.876 0.630 31.021 1.00 0.00 C +ATOM 2922 HG21 THR A 188 -15.589 1.453 31.073 1.00 0.00 H +ATOM 2923 HG22 THR A 188 -15.391 -0.278 31.333 1.00 0.00 H +ATOM 2924 HG23 THR A 188 -14.057 0.845 31.706 1.00 0.00 H +ATOM 2925 OG1 THR A 188 -13.687 1.708 29.216 1.00 0.00 O +ATOM 2926 HG1 THR A 188 -13.426 1.638 28.292 1.00 0.00 H +ATOM 2927 C THR A 188 -12.185 -0.534 30.303 1.00 0.00 C +ATOM 2928 O THR A 188 -12.154 -0.939 31.471 1.00 0.00 O +ATOM 2929 N TYR A 189 -11.156 0.061 29.725 1.00 0.00 N +ATOM 2930 H TYR A 189 -11.227 0.381 28.768 1.00 0.00 H +ATOM 2931 CA TYR A 189 -9.923 0.324 30.455 1.00 0.00 C +ATOM 2932 HA TYR A 189 -10.187 0.720 31.436 1.00 0.00 H +ATOM 2933 CB TYR A 189 -9.105 -0.973 30.642 1.00 0.00 C +ATOM 2934 HB2 TYR A 189 -8.367 -0.810 31.427 1.00 0.00 H +ATOM 2935 HB3 TYR A 189 -9.757 -1.771 30.992 1.00 0.00 H +ATOM 2936 CG TYR A 189 -8.378 -1.446 29.395 1.00 0.00 C +ATOM 2937 CD1 TYR A 189 -9.044 -2.185 28.405 1.00 0.00 C +ATOM 2938 HD1 TYR A 189 -10.079 -2.460 28.548 1.00 0.00 H +ATOM 2939 CE1 TYR A 189 -8.402 -2.544 27.222 1.00 0.00 C +ATOM 2940 HE1 TYR A 189 -8.945 -3.093 26.470 1.00 0.00 H +ATOM 2941 CZ TYR A 189 -7.078 -2.165 27.016 1.00 0.00 C +ATOM 2942 OH TYR A 189 -6.456 -2.464 25.826 1.00 0.00 O +ATOM 2943 HH TYR A 189 -5.582 -2.067 25.763 1.00 0.00 H +ATOM 2944 CE2 TYR A 189 -6.392 -1.446 27.982 1.00 0.00 C +ATOM 2945 HE2 TYR A 189 -5.371 -1.145 27.808 1.00 0.00 H +ATOM 2946 CD2 TYR A 189 -7.042 -1.092 29.169 1.00 0.00 C +ATOM 2947 HD2 TYR A 189 -6.504 -0.545 29.927 1.00 0.00 H +ATOM 2948 C TYR A 189 -9.136 1.370 29.662 1.00 0.00 C +ATOM 2949 O TYR A 189 -9.449 1.631 28.494 1.00 0.00 O +ATOM 2950 N PRO A 190 -8.214 2.080 30.326 1.00 0.00 N +ATOM 2951 CD PRO A 190 -8.093 2.169 31.796 1.00 0.00 C +ATOM 2952 HD2 PRO A 190 -7.883 1.202 32.252 1.00 0.00 H +ATOM 2953 HD3 PRO A 190 -8.997 2.612 32.217 1.00 0.00 H +ATOM 2954 CG PRO A 190 -6.920 3.102 31.983 1.00 0.00 C +ATOM 2955 HG2 PRO A 190 -5.985 2.544 31.972 1.00 0.00 H +ATOM 2956 HG3 PRO A 190 -7.004 3.652 32.921 1.00 0.00 H +ATOM 2957 CB PRO A 190 -7.000 4.033 30.796 1.00 0.00 C +ATOM 2958 HB2 PRO A 190 -6.048 4.530 30.609 1.00 0.00 H +ATOM 2959 HB3 PRO A 190 -7.788 4.770 30.959 1.00 0.00 H +ATOM 2960 CA PRO A 190 -7.399 3.099 29.654 1.00 0.00 C +ATOM 2961 HA PRO A 190 -7.983 3.656 28.920 1.00 0.00 H +ATOM 2962 C PRO A 190 -6.188 2.448 28.990 1.00 0.00 C +ATOM 2963 O PRO A 190 -5.419 1.743 29.645 1.00 0.00 O +ATOM 2964 N GLY A 191 -6.055 2.647 27.683 1.00 0.00 N +ATOM 2965 H GLY A 191 -6.760 3.154 27.180 1.00 0.00 H +ATOM 2966 CA GLY A 191 -4.949 2.056 26.947 1.00 0.00 C +ATOM 2967 HA2 GLY A 191 -4.162 1.730 27.624 1.00 0.00 H +ATOM 2968 HA3 GLY A 191 -5.346 1.166 26.471 1.00 0.00 H +ATOM 2969 C GLY A 191 -4.291 2.928 25.890 1.00 0.00 C +ATOM 2970 O GLY A 191 -4.236 4.159 26.021 1.00 0.00 O +ATOM 2971 N SER A 192 -3.869 2.295 24.795 1.00 0.00 N +ATOM 2972 H SER A 192 -3.999 1.301 24.700 1.00 0.00 H +ATOM 2973 CA SER A 192 -3.171 2.992 23.716 1.00 0.00 C +ATOM 2974 HA SER A 192 -3.407 4.055 23.742 1.00 0.00 H +ATOM 2975 CB SER A 192 -1.660 2.805 23.915 1.00 0.00 C +ATOM 2976 HB2 SER A 192 -1.078 3.386 23.208 1.00 0.00 H +ATOM 2977 HB3 SER A 192 -1.411 3.111 24.923 1.00 0.00 H +ATOM 2978 OG SER A 192 -1.300 1.435 23.753 1.00 0.00 O +ATOM 2979 HG SER A 192 -1.045 1.302 22.838 1.00 0.00 H +ATOM 2980 C SER A 192 -3.513 2.464 22.319 1.00 0.00 C +ATOM 2981 O SER A 192 -4.331 1.546 22.163 1.00 0.00 O +ATOM 2982 N LEU A 193 -2.879 3.063 21.309 1.00 0.00 N +ATOM 2983 H LEU A 193 -2.229 3.815 21.494 1.00 0.00 H +ATOM 2984 CA LEU A 193 -3.036 2.601 19.934 1.00 0.00 C +ATOM 2985 HA LEU A 193 -4.087 2.450 19.680 1.00 0.00 H +ATOM 2986 CB LEU A 193 -2.338 3.525 18.921 1.00 0.00 C +ATOM 2987 HB2 LEU A 193 -1.270 3.315 18.965 1.00 0.00 H +ATOM 2988 HB3 LEU A 193 -2.664 3.170 17.941 1.00 0.00 H +ATOM 2989 CG LEU A 193 -2.440 5.052 18.913 1.00 0.00 C +ATOM 2990 HG LEU A 193 -1.839 5.455 19.727 1.00 0.00 H +ATOM 2991 CD1 LEU A 193 -1.905 5.577 17.587 1.00 0.00 C +ATOM 2992 HD11 LEU A 193 -1.898 6.667 17.597 1.00 0.00 H +ATOM 2993 HD12 LEU A 193 -0.884 5.223 17.444 1.00 0.00 H +ATOM 2994 HD13 LEU A 193 -2.521 5.229 16.757 1.00 0.00 H +ATOM 2995 CD2 LEU A 193 -3.860 5.500 19.099 1.00 0.00 C +ATOM 2996 HD21 LEU A 193 -4.210 5.211 20.086 1.00 0.00 H +ATOM 2997 HD22 LEU A 193 -3.907 6.586 19.020 1.00 0.00 H +ATOM 2998 HD23 LEU A 193 -4.504 5.056 18.339 1.00 0.00 H +ATOM 2999 C LEU A 193 -2.254 1.293 19.966 1.00 0.00 C +ATOM 3000 O LEU A 193 -1.229 1.193 20.653 1.00 0.00 O +ATOM 3001 N THR A 194 -2.706 0.304 19.208 1.00 0.00 N +ATOM 3002 H THR A 194 -3.545 0.415 18.656 1.00 0.00 H +ATOM 3003 CA THR A 194 -2.023 -0.975 19.175 1.00 0.00 C +ATOM 3004 HA THR A 194 -1.524 -1.150 20.129 1.00 0.00 H +ATOM 3005 CB THR A 194 -3.026 -2.094 18.983 1.00 0.00 C +ATOM 3006 HB THR A 194 -2.506 -3.051 18.921 1.00 0.00 H +ATOM 3007 CG2 THR A 194 -4.011 -2.137 20.180 1.00 0.00 C +ATOM 3008 HG21 THR A 194 -4.524 -1.187 20.291 1.00 0.00 H +ATOM 3009 HG22 THR A 194 -4.753 -2.921 20.039 1.00 0.00 H +ATOM 3010 HG23 THR A 194 -3.459 -2.342 21.093 1.00 0.00 H +ATOM 3011 OG1 THR A 194 -3.748 -1.863 17.768 1.00 0.00 O +ATOM 3012 HG1 THR A 194 -4.292 -2.646 17.614 1.00 0.00 H +ATOM 3013 C THR A 194 -0.950 -1.048 18.079 1.00 0.00 C +ATOM 3014 O THR A 194 -0.292 -2.076 17.915 1.00 0.00 O +ATOM 3015 N THR A 195 -0.803 0.029 17.309 1.00 0.00 N +ATOM 3016 H THR A 195 -1.362 0.851 17.480 1.00 0.00 H +ATOM 3017 CA THR A 195 0.202 0.092 16.243 1.00 0.00 C +ATOM 3018 HA THR A 195 0.868 -0.768 16.285 1.00 0.00 H +ATOM 3019 CB THR A 195 -0.441 0.166 14.832 1.00 0.00 C +ATOM 3020 HB THR A 195 0.354 0.217 14.089 1.00 0.00 H +ATOM 3021 CG2 THR A 195 -1.300 -1.043 14.550 1.00 0.00 C +ATOM 3022 HG21 THR A 195 -1.542 -1.080 13.488 1.00 0.00 H +ATOM 3023 HG22 THR A 195 -0.755 -1.943 14.827 1.00 0.00 H +ATOM 3024 HG23 THR A 195 -2.224 -1.000 15.128 1.00 0.00 H +ATOM 3025 OG1 THR A 195 -1.243 1.346 14.739 1.00 0.00 O +ATOM 3026 HG1 THR A 195 -1.980 1.259 15.347 1.00 0.00 H +ATOM 3027 C THR A 195 0.992 1.374 16.457 1.00 0.00 C +ATOM 3028 O THR A 195 0.480 2.327 17.058 1.00 0.00 O +ATOM 3029 N PRO A 196 2.275 1.396 16.051 1.00 0.00 N +ATOM 3030 CD PRO A 196 3.118 0.313 15.515 1.00 0.00 C +ATOM 3031 HD2 PRO A 196 2.880 0.143 14.466 1.00 0.00 H +ATOM 3032 HD3 PRO A 196 3.020 -0.604 16.093 1.00 0.00 H +ATOM 3033 CG PRO A 196 4.524 0.889 15.669 1.00 0.00 C +ATOM 3034 HG2 PRO A 196 5.221 0.443 14.961 1.00 0.00 H +ATOM 3035 HG3 PRO A 196 4.879 0.750 16.692 1.00 0.00 H +ATOM 3036 CB PRO A 196 4.298 2.341 15.391 1.00 0.00 C +ATOM 3037 HB2 PRO A 196 4.100 2.503 14.330 1.00 0.00 H +ATOM 3038 HB3 PRO A 196 5.116 2.960 15.735 1.00 0.00 H +ATOM 3039 CA PRO A 196 3.058 2.620 16.232 1.00 0.00 C +ATOM 3040 HA PRO A 196 3.383 2.804 17.239 1.00 0.00 H +ATOM 3041 C PRO A 196 2.239 3.783 15.688 1.00 0.00 C +ATOM 3042 O PRO A 196 1.515 3.618 14.699 1.00 0.00 O +ATOM 3043 N PRO A 197 2.378 4.985 16.275 1.00 0.00 N +ATOM 3044 CD PRO A 197 1.584 6.131 15.795 1.00 0.00 C +ATOM 3045 HD2 PRO A 197 0.525 5.887 15.711 1.00 0.00 H +ATOM 3046 HD3 PRO A 197 1.979 6.476 14.838 1.00 0.00 H +ATOM 3047 CG PRO A 197 1.817 7.175 16.863 1.00 0.00 C +ATOM 3048 HG2 PRO A 197 1.078 6.960 17.619 1.00 0.00 H +ATOM 3049 HG3 PRO A 197 1.699 8.187 16.475 1.00 0.00 H +ATOM 3050 CB PRO A 197 3.207 6.903 17.311 1.00 0.00 C +ATOM 3051 HB2 PRO A 197 3.424 7.385 18.264 1.00 0.00 H +ATOM 3052 HB3 PRO A 197 3.914 7.242 16.551 1.00 0.00 H +ATOM 3053 CA PRO A 197 3.231 5.379 17.400 1.00 0.00 C +ATOM 3054 HA PRO A 197 4.248 5.049 17.186 1.00 0.00 H +ATOM 3055 C PRO A 197 2.888 4.868 18.814 1.00 0.00 C +ATOM 3056 O PRO A 197 3.552 5.251 19.774 1.00 0.00 O +ATOM 3057 N LEU A 198 1.860 4.029 18.943 1.00 0.00 N +ATOM 3058 H LEU A 198 1.341 3.743 18.125 1.00 0.00 H +ATOM 3059 CA LEU A 198 1.483 3.445 20.241 1.00 0.00 C +ATOM 3060 HA LEU A 198 0.584 2.857 20.080 1.00 0.00 H +ATOM 3061 CB LEU A 198 2.593 2.495 20.704 1.00 0.00 C +ATOM 3062 HB2 LEU A 198 3.484 3.081 20.911 1.00 0.00 H +ATOM 3063 HB3 LEU A 198 2.308 2.037 21.651 1.00 0.00 H +ATOM 3064 CG LEU A 198 2.970 1.384 19.725 1.00 0.00 C +ATOM 3065 HG LEU A 198 2.958 1.733 18.721 1.00 0.00 H +ATOM 3066 CD1 LEU A 198 4.381 0.874 20.012 1.00 0.00 C +ATOM 3067 HD11 LEU A 198 4.685 0.177 19.233 1.00 0.00 H +ATOM 3068 HD12 LEU A 198 5.089 1.702 20.018 1.00 0.00 H +ATOM 3069 HD13 LEU A 198 4.401 0.371 20.977 1.00 0.00 H +ATOM 3070 CD2 LEU A 198 1.960 0.269 19.803 1.00 0.00 C +ATOM 3071 HD21 LEU A 198 2.297 -0.598 19.240 1.00 0.00 H +ATOM 3072 HD22 LEU A 198 1.818 0.014 20.840 1.00 0.00 H +ATOM 3073 HD23 LEU A 198 1.013 0.611 19.394 1.00 0.00 H +ATOM 3074 C LEU A 198 1.170 4.449 21.365 1.00 0.00 C +ATOM 3075 O LEU A 198 1.368 4.157 22.550 1.00 0.00 O +ATOM 3076 N LEU A 199 0.630 5.601 20.991 1.00 0.00 N +ATOM 3077 H LEU A 199 0.473 5.779 20.010 1.00 0.00 H +ATOM 3078 CA LEU A 199 0.307 6.656 21.940 1.00 0.00 C +ATOM 3079 HA LEU A 199 1.217 6.888 22.493 1.00 0.00 H +ATOM 3080 CB LEU A 199 -0.115 7.919 21.178 1.00 0.00 C +ATOM 3081 HB2 LEU A 199 -1.077 7.726 20.699 1.00 0.00 H +ATOM 3082 HB3 LEU A 199 -0.251 8.724 21.899 1.00 0.00 H +ATOM 3083 CG LEU A 199 0.883 8.391 20.108 1.00 0.00 C +ATOM 3084 HG LEU A 199 1.095 7.562 19.466 1.00 0.00 H +ATOM 3085 CD1 LEU A 199 0.304 9.546 19.297 1.00 0.00 C +ATOM 3086 HD11 LEU A 199 1.019 9.870 18.541 1.00 0.00 H +ATOM 3087 HD12 LEU A 199 -0.604 9.212 18.795 1.00 0.00 H +ATOM 3088 HD13 LEU A 199 0.079 10.384 19.957 1.00 0.00 H +ATOM 3089 CD2 LEU A 199 2.191 8.793 20.756 1.00 0.00 C +ATOM 3090 HD21 LEU A 199 2.867 9.194 20.000 1.00 0.00 H +ATOM 3091 HD22 LEU A 199 2.018 9.558 21.514 1.00 0.00 H +ATOM 3092 HD23 LEU A 199 2.675 7.930 21.213 1.00 0.00 H +ATOM 3093 C LEU A 199 -0.759 6.234 22.970 1.00 0.00 C +ATOM 3094 O LEU A 199 -1.731 5.546 22.644 1.00 0.00 O +ATOM 3095 N GLU A 200 -0.552 6.637 24.218 1.00 0.00 N +ATOM 3096 H GLU A 200 0.257 7.201 24.434 1.00 0.00 H +ATOM 3097 CA GLU A 200 -1.456 6.290 25.312 1.00 0.00 C +ATOM 3098 HA GLU A 200 -1.972 5.358 25.087 1.00 0.00 H +ATOM 3099 CB GLU A 200 -0.633 6.059 26.578 1.00 0.00 C +ATOM 3100 HB2 GLU A 200 -0.109 6.986 26.815 1.00 0.00 H +ATOM 3101 HB3 GLU A 200 -1.321 5.865 27.373 1.00 0.00 H +ATOM 3102 CG GLU A 200 0.419 4.971 26.360 1.00 0.00 C +ATOM 3103 HG2 GLU A 200 -0.097 4.042 26.145 1.00 0.00 H +ATOM 3104 HG3 GLU A 200 1.053 5.197 25.507 1.00 0.00 H +ATOM 3105 CD GLU A 200 1.315 4.713 27.561 1.00 0.00 C +ATOM 3106 OE1 GLU A 200 1.482 5.620 28.404 1.00 0.00 O +ATOM 3107 OE2 GLU A 200 1.860 3.592 27.653 1.00 0.00 O +ATOM 3108 C GLU A 200 -2.502 7.376 25.489 1.00 0.00 C +ATOM 3109 O GLU A 200 -2.439 8.189 26.411 1.00 0.00 O +ATOM 3110 N CYS A 201 -3.462 7.381 24.568 1.00 0.00 N +ATOM 3111 H CYS A 201 -3.426 6.708 23.816 1.00 0.00 H +ATOM 3112 CA CYS A 201 -4.522 8.384 24.541 1.00 0.00 C +ATOM 3113 HA CYS A 201 -4.518 8.987 25.449 1.00 0.00 H +ATOM 3114 CB CYS A 201 -4.315 9.292 23.314 1.00 0.00 C +ATOM 3115 HB2 CYS A 201 -4.617 8.714 22.439 1.00 0.00 H +ATOM 3116 HB3 CYS A 201 -4.984 10.145 23.332 1.00 0.00 H +ATOM 3117 SG CYS A 201 -2.582 9.819 22.973 1.00 0.00 S +ATOM 3118 HG CYS A 201 -2.416 10.484 24.099 1.00 0.00 H +ATOM 3119 C CYS A 201 -5.883 7.722 24.388 1.00 0.00 C +ATOM 3120 O CYS A 201 -6.891 8.408 24.203 1.00 0.00 O +ATOM 3121 N VAL A 202 -5.925 6.401 24.512 1.00 0.00 N +ATOM 3122 H VAL A 202 -5.086 5.878 24.720 1.00 0.00 H +ATOM 3123 CA VAL A 202 -7.164 5.678 24.265 1.00 0.00 C +ATOM 3124 HA VAL A 202 -7.833 6.344 23.723 1.00 0.00 H +ATOM 3125 CB VAL A 202 -6.911 4.499 23.270 1.00 0.00 C +ATOM 3126 HB VAL A 202 -6.291 3.750 23.764 1.00 0.00 H +ATOM 3127 CG1 VAL A 202 -8.232 3.831 22.879 1.00 0.00 C +ATOM 3128 HG11 VAL A 202 -8.049 3.119 22.076 1.00 0.00 H +ATOM 3129 HG12 VAL A 202 -8.642 3.262 23.709 1.00 0.00 H +ATOM 3130 HG13 VAL A 202 -8.952 4.580 22.548 1.00 0.00 H +ATOM 3131 CG2 VAL A 202 -6.149 4.983 22.032 1.00 0.00 C +ATOM 3132 HG21 VAL A 202 -5.969 4.132 21.374 1.00 0.00 H +ATOM 3133 HG22 VAL A 202 -6.734 5.715 21.485 1.00 0.00 H +ATOM 3134 HG23 VAL A 202 -5.181 5.404 22.299 1.00 0.00 H +ATOM 3135 C VAL A 202 -7.975 5.104 25.415 1.00 0.00 C +ATOM 3136 O VAL A 202 -7.439 4.456 26.308 1.00 0.00 O +ATOM 3137 N THR A 203 -9.284 5.316 25.341 1.00 0.00 N +ATOM 3138 H THR A 203 -9.660 5.871 24.584 1.00 0.00 H +ATOM 3139 CA THR A 203 -10.222 4.738 26.289 1.00 0.00 C +ATOM 3140 HA THR A 203 -9.728 4.358 27.184 1.00 0.00 H +ATOM 3141 CB THR A 203 -11.359 5.725 26.694 1.00 0.00 C +ATOM 3142 HB THR A 203 -11.760 6.214 25.805 1.00 0.00 H +ATOM 3143 CG2 THR A 203 -12.501 4.983 27.402 1.00 0.00 C +ATOM 3144 HG21 THR A 203 -13.173 5.704 27.865 1.00 0.00 H +ATOM 3145 HG22 THR A 203 -13.071 4.386 26.690 1.00 0.00 H +ATOM 3146 HG23 THR A 203 -12.097 4.334 28.180 1.00 0.00 H +ATOM 3147 OG1 THR A 203 -10.835 6.727 27.576 1.00 0.00 O +ATOM 3148 HG1 THR A 203 -10.431 7.418 27.045 1.00 0.00 H +ATOM 3149 C THR A 203 -10.794 3.590 25.456 1.00 0.00 C +ATOM 3150 O THR A 203 -11.447 3.816 24.429 1.00 0.00 O +ATOM 3151 N TRP A 204 -10.438 2.367 25.834 1.00 0.00 N +ATOM 3152 H TRP A 204 -9.879 2.239 26.666 1.00 0.00 H +ATOM 3153 CA TRP A 204 -10.903 1.184 25.130 1.00 0.00 C +ATOM 3154 HA TRP A 204 -11.005 1.419 24.068 1.00 0.00 H +ATOM 3155 CB TRP A 204 -9.882 0.053 25.247 1.00 0.00 C +ATOM 3156 HB2 TRP A 204 -9.450 0.041 26.248 1.00 0.00 H +ATOM 3157 HB3 TRP A 204 -10.386 -0.903 25.096 1.00 0.00 H +ATOM 3158 CG TRP A 204 -8.804 0.151 24.234 1.00 0.00 C +ATOM 3159 CD1 TRP A 204 -7.584 0.741 24.387 1.00 0.00 C +ATOM 3160 HD1 TRP A 204 -7.242 1.215 25.294 1.00 0.00 H +ATOM 3161 NE1 TRP A 204 -6.863 0.647 23.219 1.00 0.00 N +ATOM 3162 HE1 TRP A 204 -5.930 1.018 23.094 1.00 0.00 H +ATOM 3163 CE2 TRP A 204 -7.611 -0.017 22.284 1.00 0.00 C +ATOM 3164 CZ2 TRP A 204 -7.308 -0.360 20.958 1.00 0.00 C +ATOM 3165 HZ2 TRP A 204 -6.372 -0.074 20.507 1.00 0.00 H +ATOM 3166 CH2 TRP A 204 -8.268 -1.039 20.246 1.00 0.00 C +ATOM 3167 HH2 TRP A 204 -8.075 -1.282 19.216 1.00 0.00 H +ATOM 3168 CZ3 TRP A 204 -9.513 -1.379 20.821 1.00 0.00 C +ATOM 3169 HZ3 TRP A 204 -10.249 -1.901 20.226 1.00 0.00 H +ATOM 3170 CE3 TRP A 204 -9.811 -1.037 22.137 1.00 0.00 C +ATOM 3171 HE3 TRP A 204 -10.767 -1.295 22.569 1.00 0.00 H +ATOM 3172 CD2 TRP A 204 -8.848 -0.344 22.890 1.00 0.00 C +ATOM 3173 C TRP A 204 -12.252 0.699 25.629 1.00 0.00 C +ATOM 3174 O TRP A 204 -12.503 0.633 26.840 1.00 0.00 O +ATOM 3175 N ILE A 205 -13.111 0.345 24.685 1.00 0.00 N +ATOM 3176 H ILE A 205 -12.860 0.443 23.710 1.00 0.00 H +ATOM 3177 CA ILE A 205 -14.434 -0.162 24.998 1.00 0.00 C +ATOM 3178 HA ILE A 205 -14.525 -0.404 26.056 1.00 0.00 H +ATOM 3179 CB ILE A 205 -15.547 0.858 24.620 1.00 0.00 C +ATOM 3180 HB ILE A 205 -15.486 1.082 23.553 1.00 0.00 H +ATOM 3181 CG2 ILE A 205 -16.921 0.287 24.943 1.00 0.00 C +ATOM 3182 HG21 ILE A 205 -17.696 0.996 24.682 1.00 0.00 H +ATOM 3183 HG22 ILE A 205 -17.100 -0.624 24.372 1.00 0.00 H +ATOM 3184 HG23 ILE A 205 -16.992 0.060 26.005 1.00 0.00 H +ATOM 3185 CG1 ILE A 205 -15.355 2.151 25.412 1.00 0.00 C +ATOM 3186 HG12 ILE A 205 -15.592 1.965 26.461 1.00 0.00 H +ATOM 3187 HG13 ILE A 205 -14.318 2.480 25.371 1.00 0.00 H +ATOM 3188 CD1 ILE A 205 -16.182 3.304 24.920 1.00 0.00 C +ATOM 3189 HD11 ILE A 205 -15.541 3.995 24.371 1.00 0.00 H +ATOM 3190 HD12 ILE A 205 -16.973 2.988 24.244 1.00 0.00 H +ATOM 3191 HD13 ILE A 205 -16.618 3.834 25.766 1.00 0.00 H +ATOM 3192 C ILE A 205 -14.552 -1.428 24.173 1.00 0.00 C +ATOM 3193 O ILE A 205 -14.675 -1.376 22.949 1.00 0.00 O +ATOM 3194 N VAL A 206 -14.403 -2.566 24.836 1.00 0.00 N +ATOM 3195 H VAL A 206 -14.287 -2.552 25.839 1.00 0.00 H +ATOM 3196 CA VAL A 206 -14.480 -3.858 24.174 1.00 0.00 C +ATOM 3197 HA VAL A 206 -14.355 -3.735 23.098 1.00 0.00 H +ATOM 3198 CB VAL A 206 -13.354 -4.798 24.664 1.00 0.00 C +ATOM 3199 HB VAL A 206 -13.484 -4.990 25.730 1.00 0.00 H +ATOM 3200 CG1 VAL A 206 -13.419 -6.123 23.935 1.00 0.00 C +ATOM 3201 HG11 VAL A 206 -12.587 -6.751 24.255 1.00 0.00 H +ATOM 3202 HG12 VAL A 206 -14.345 -6.649 24.165 1.00 0.00 H +ATOM 3203 HG13 VAL A 206 -13.349 -5.967 22.857 1.00 0.00 H +ATOM 3204 CG2 VAL A 206 -11.988 -4.134 24.476 1.00 0.00 C +ATOM 3205 HG21 VAL A 206 -11.197 -4.828 24.759 1.00 0.00 H +ATOM 3206 HG22 VAL A 206 -11.849 -3.851 23.432 1.00 0.00 H +ATOM 3207 HG23 VAL A 206 -11.896 -3.248 25.104 1.00 0.00 H +ATOM 3208 C VAL A 206 -15.832 -4.517 24.437 1.00 0.00 C +ATOM 3209 O VAL A 206 -16.177 -4.782 25.586 1.00 0.00 O +ATOM 3210 N LEU A 207 -16.586 -4.785 23.374 1.00 0.00 N +ATOM 3211 H LEU A 207 -16.249 -4.564 22.447 1.00 0.00 H +ATOM 3212 CA LEU A 207 -17.895 -5.423 23.499 1.00 0.00 C +ATOM 3213 HA LEU A 207 -18.427 -4.921 24.307 1.00 0.00 H +ATOM 3214 CB LEU A 207 -18.730 -5.246 22.216 1.00 0.00 C +ATOM 3215 HB2 LEU A 207 -18.237 -5.787 21.406 1.00 0.00 H +ATOM 3216 HB3 LEU A 207 -19.696 -5.725 22.385 1.00 0.00 H +ATOM 3217 CG LEU A 207 -18.987 -3.803 21.748 1.00 0.00 C +ATOM 3218 HG LEU A 207 -18.051 -3.380 21.381 1.00 0.00 H +ATOM 3219 CD1 LEU A 207 -19.991 -3.796 20.606 1.00 0.00 C +ATOM 3220 HD11 LEU A 207 -20.002 -2.814 20.132 1.00 0.00 H +ATOM 3221 HD12 LEU A 207 -19.740 -4.552 19.866 1.00 0.00 H +ATOM 3222 HD13 LEU A 207 -20.989 -4.018 20.988 1.00 0.00 H +ATOM 3223 CD2 LEU A 207 -19.500 -2.931 22.896 1.00 0.00 C +ATOM 3224 HD21 LEU A 207 -19.845 -1.972 22.514 1.00 0.00 H +ATOM 3225 HD22 LEU A 207 -20.331 -3.421 23.406 1.00 0.00 H +ATOM 3226 HD23 LEU A 207 -18.693 -2.743 23.601 1.00 0.00 H +ATOM 3227 C LEU A 207 -17.784 -6.904 23.880 1.00 0.00 C +ATOM 3228 O LEU A 207 -16.910 -7.630 23.403 1.00 0.00 O +ATOM 3229 N LYS A 208 -18.663 -7.328 24.784 1.00 0.00 N +ATOM 3230 H LYS A 208 -19.344 -6.679 25.152 1.00 0.00 H +ATOM 3231 CA LYS A 208 -18.691 -8.704 25.263 1.00 0.00 C +ATOM 3232 HA LYS A 208 -17.692 -8.987 25.580 1.00 0.00 H +ATOM 3233 CB LYS A 208 -19.630 -8.801 26.475 1.00 0.00 C +ATOM 3234 HB2 LYS A 208 -19.205 -8.223 27.297 1.00 0.00 H +ATOM 3235 HB3 LYS A 208 -20.561 -8.322 26.177 1.00 0.00 H +ATOM 3236 CG LYS A 208 -19.909 -10.214 26.955 1.00 0.00 C +ATOM 3237 HG2 LYS A 208 -20.251 -10.846 26.137 1.00 0.00 H +ATOM 3238 HG3 LYS A 208 -18.991 -10.641 27.359 1.00 0.00 H +ATOM 3239 CD LYS A 208 -20.994 -10.245 28.033 1.00 0.00 C +ATOM 3240 HD2 LYS A 208 -21.164 -11.274 28.349 1.00 0.00 H +ATOM 3241 HD3 LYS A 208 -20.660 -9.677 28.889 1.00 0.00 H +ATOM 3242 CE LYS A 208 -22.314 -9.632 27.551 1.00 0.00 C +ATOM 3243 HE2 LYS A 208 -22.998 -9.588 28.401 1.00 0.00 H +ATOM 3244 HE3 LYS A 208 -22.131 -8.611 27.236 1.00 0.00 H +ATOM 3245 NZ LYS A 208 -22.995 -10.381 26.437 1.00 0.00 N +ATOM 3246 HZ1 LYS A 208 -23.210 -11.323 26.731 1.00 0.00 H +ATOM 3247 HZ2 LYS A 208 -23.856 -9.906 26.196 1.00 0.00 H +ATOM 3248 HZ3 LYS A 208 -22.399 -10.405 25.622 1.00 0.00 H +ATOM 3249 C LYS A 208 -19.134 -9.692 24.190 1.00 0.00 C +ATOM 3250 O LYS A 208 -18.579 -10.781 24.065 1.00 0.00 O +ATOM 3251 N GLU A 209 -20.129 -9.299 23.410 1.00 0.00 N +ATOM 3252 H GLU A 209 -20.518 -8.374 23.519 1.00 0.00 H +ATOM 3253 CA GLU A 209 -20.685 -10.163 22.378 1.00 0.00 C +ATOM 3254 HA GLU A 209 -20.698 -11.172 22.772 1.00 0.00 H +ATOM 3255 CB GLU A 209 -22.158 -9.810 22.163 1.00 0.00 C +ATOM 3256 HB2 GLU A 209 -22.655 -9.825 23.135 1.00 0.00 H +ATOM 3257 HB3 GLU A 209 -22.226 -8.795 21.768 1.00 0.00 H +ATOM 3258 CG GLU A 209 -22.893 -10.751 21.236 1.00 0.00 C +ATOM 3259 HG2 GLU A 209 -22.372 -10.800 20.282 1.00 0.00 H +ATOM 3260 HG3 GLU A 209 -22.905 -11.750 21.674 1.00 0.00 H +ATOM 3261 CD GLU A 209 -24.321 -10.301 20.974 1.00 0.00 C +ATOM 3262 OE1 GLU A 209 -24.994 -9.860 21.927 1.00 0.00 O +ATOM 3263 OE2 GLU A 209 -24.769 -10.385 19.810 1.00 0.00 O +ATOM 3264 C GLU A 209 -19.950 -10.079 21.042 1.00 0.00 C +ATOM 3265 O GLU A 209 -19.738 -8.989 20.516 1.00 0.00 O +ATOM 3266 N PRO A 210 -19.526 -11.225 20.494 1.00 0.00 N +ATOM 3267 CD PRO A 210 -19.450 -12.558 21.110 1.00 0.00 C +ATOM 3268 HD2 PRO A 210 -20.210 -13.214 20.683 1.00 0.00 H +ATOM 3269 HD3 PRO A 210 -19.493 -12.560 22.196 1.00 0.00 H +ATOM 3270 CG PRO A 210 -18.078 -12.989 20.695 1.00 0.00 C +ATOM 3271 HG2 PRO A 210 -17.964 -14.071 20.759 1.00 0.00 H +ATOM 3272 HG3 PRO A 210 -17.329 -12.488 21.312 1.00 0.00 H +ATOM 3273 CB PRO A 210 -17.977 -12.496 19.255 1.00 0.00 C +ATOM 3274 HB2 PRO A 210 -18.410 -13.254 18.602 1.00 0.00 H +ATOM 3275 HB3 PRO A 210 -16.944 -12.319 18.963 1.00 0.00 H +ATOM 3276 CA PRO A 210 -18.820 -11.213 19.209 1.00 0.00 C +ATOM 3277 HA PRO A 210 -18.178 -10.337 19.114 1.00 0.00 H +ATOM 3278 C PRO A 210 -19.823 -11.308 18.065 1.00 0.00 C +ATOM 3279 O PRO A 210 -20.983 -11.689 18.273 1.00 0.00 O +ATOM 3280 N ILE A 211 -19.389 -10.919 16.870 1.00 0.00 N +ATOM 3281 H ILE A 211 -18.443 -10.585 16.757 1.00 0.00 H +ATOM 3282 CA ILE A 211 -20.235 -11.034 15.688 1.00 0.00 C +ATOM 3283 HA ILE A 211 -21.270 -11.240 15.964 1.00 0.00 H +ATOM 3284 CB ILE A 211 -20.225 -9.768 14.782 1.00 0.00 C +ATOM 3285 HB ILE A 211 -20.880 -9.975 13.934 1.00 0.00 H +ATOM 3286 CG2 ILE A 211 -20.797 -8.578 15.530 1.00 0.00 C +ATOM 3287 HG21 ILE A 211 -20.913 -7.735 14.858 1.00 0.00 H +ATOM 3288 HG22 ILE A 211 -21.784 -8.831 15.916 1.00 0.00 H +ATOM 3289 HG23 ILE A 211 -20.156 -8.291 16.364 1.00 0.00 H +ATOM 3290 CG1 ILE A 211 -18.821 -9.477 14.245 1.00 0.00 C +ATOM 3291 HG12 ILE A 211 -18.208 -9.026 15.026 1.00 0.00 H +ATOM 3292 HG13 ILE A 211 -18.333 -10.388 13.919 1.00 0.00 H +ATOM 3293 CD1 ILE A 211 -18.824 -8.566 13.013 1.00 0.00 C +ATOM 3294 HD11 ILE A 211 -19.410 -9.024 12.215 1.00 0.00 H +ATOM 3295 HD12 ILE A 211 -19.253 -7.597 13.262 1.00 0.00 H +ATOM 3296 HD13 ILE A 211 -17.811 -8.398 12.654 1.00 0.00 H +ATOM 3297 C ILE A 211 -19.688 -12.221 14.898 1.00 0.00 C +ATOM 3298 O ILE A 211 -18.510 -12.572 15.023 1.00 0.00 O +ATOM 3299 N SER A 212 -20.563 -12.894 14.165 1.00 0.00 N +ATOM 3300 H SER A 212 -21.525 -12.593 14.119 1.00 0.00 H +ATOM 3301 CA SER A 212 -20.149 -14.029 13.357 1.00 0.00 C +ATOM 3302 HA SER A 212 -19.207 -14.419 13.723 1.00 0.00 H +ATOM 3303 CB SER A 212 -21.173 -15.162 13.442 1.00 0.00 C +ATOM 3304 HB2 SER A 212 -22.179 -14.750 13.526 1.00 0.00 H +ATOM 3305 HB3 SER A 212 -21.121 -15.767 12.537 1.00 0.00 H +ATOM 3306 OG SER A 212 -20.903 -16.013 14.540 1.00 0.00 O +ATOM 3307 HG SER A 212 -21.739 -16.394 14.822 1.00 0.00 H +ATOM 3308 C SER A 212 -19.974 -13.624 11.900 1.00 0.00 C +ATOM 3309 O SER A 212 -20.731 -12.803 11.378 1.00 0.00 O +ATOM 3310 N VAL A 213 -18.935 -14.165 11.279 1.00 0.00 N +ATOM 3311 H VAL A 213 -18.332 -14.805 11.778 1.00 0.00 H +ATOM 3312 CA VAL A 213 -18.655 -13.940 9.864 1.00 0.00 C +ATOM 3313 HA VAL A 213 -19.526 -13.532 9.350 1.00 0.00 H +ATOM 3314 CB VAL A 213 -17.434 -13.008 9.643 1.00 0.00 C +ATOM 3315 HB VAL A 213 -17.237 -12.933 8.573 1.00 0.00 H +ATOM 3316 CG1 VAL A 213 -17.741 -11.619 10.169 1.00 0.00 C +ATOM 3317 HG11 VAL A 213 -16.875 -10.977 10.019 1.00 0.00 H +ATOM 3318 HG12 VAL A 213 -18.584 -11.200 9.625 1.00 0.00 H +ATOM 3319 HG13 VAL A 213 -17.968 -11.644 11.235 1.00 0.00 H +ATOM 3320 CG2 VAL A 213 -16.194 -13.575 10.322 1.00 0.00 C +ATOM 3321 HG21 VAL A 213 -15.347 -12.918 10.128 1.00 0.00 H +ATOM 3322 HG22 VAL A 213 -16.334 -13.633 11.401 1.00 0.00 H +ATOM 3323 HG23 VAL A 213 -15.958 -14.565 9.938 1.00 0.00 H +ATOM 3324 C VAL A 213 -18.369 -15.339 9.325 1.00 0.00 C +ATOM 3325 O VAL A 213 -18.023 -16.237 10.093 1.00 0.00 O +ATOM 3326 N SER A 214 -18.547 -15.556 8.031 1.00 0.00 N +ATOM 3327 H SER A 214 -18.824 -14.810 7.409 1.00 0.00 H +ATOM 3328 CA SER A 214 -18.295 -16.884 7.482 1.00 0.00 C +ATOM 3329 HA SER A 214 -18.592 -17.634 8.207 1.00 0.00 H +ATOM 3330 CB SER A 214 -19.133 -17.127 6.226 1.00 0.00 C +ATOM 3331 HB2 SER A 214 -18.970 -18.146 5.875 1.00 0.00 H +ATOM 3332 HB3 SER A 214 -20.187 -17.021 6.470 1.00 0.00 H +ATOM 3333 OG SER A 214 -18.775 -16.221 5.196 1.00 0.00 O +ATOM 3334 HG SER A 214 -19.127 -16.564 4.369 1.00 0.00 H +ATOM 3335 C SER A 214 -16.829 -17.119 7.165 1.00 0.00 C +ATOM 3336 O SER A 214 -16.024 -16.185 7.096 1.00 0.00 O +ATOM 3337 N SER A 215 -16.500 -18.383 6.949 1.00 0.00 N +ATOM 3338 H SER A 215 -17.209 -19.099 7.013 1.00 0.00 H +ATOM 3339 CA SER A 215 -15.149 -18.794 6.601 1.00 0.00 C +ATOM 3340 HA SER A 215 -14.469 -18.499 7.401 1.00 0.00 H +ATOM 3341 CB SER A 215 -15.112 -20.312 6.440 1.00 0.00 C +ATOM 3342 HB2 SER A 215 -15.677 -20.768 7.254 1.00 0.00 H +ATOM 3343 HB3 SER A 215 -15.569 -20.602 5.493 1.00 0.00 H +ATOM 3344 OG SER A 215 -13.789 -20.802 6.505 1.00 0.00 O +ATOM 3345 HG SER A 215 -13.816 -21.761 6.464 1.00 0.00 H +ATOM 3346 C SER A 215 -14.733 -18.107 5.288 1.00 0.00 C +ATOM 3347 O SER A 215 -13.592 -17.654 5.152 1.00 0.00 O +ATOM 3348 N GLU A 216 -15.674 -18.009 4.344 1.00 0.00 N +ATOM 3349 H GLU A 216 -16.593 -18.401 4.509 1.00 0.00 H +ATOM 3350 CA GLU A 216 -15.428 -17.371 3.049 1.00 0.00 C +ATOM 3351 HA GLU A 216 -14.568 -17.850 2.581 1.00 0.00 H +ATOM 3352 CB GLU A 216 -16.632 -17.514 2.112 1.00 0.00 C +ATOM 3353 HB2 GLU A 216 -17.520 -17.069 2.563 1.00 0.00 H +ATOM 3354 HB3 GLU A 216 -16.410 -16.922 1.223 1.00 0.00 H +ATOM 3355 CG GLU A 216 -16.921 -18.928 1.622 1.00 0.00 C +ATOM 3356 HG2 GLU A 216 -17.498 -18.855 0.699 1.00 0.00 H +ATOM 3357 HG3 GLU A 216 -15.979 -19.428 1.388 1.00 0.00 H +ATOM 3358 CD GLU A 216 -17.726 -19.772 2.603 1.00 0.00 C +ATOM 3359 OE1 GLU A 216 -18.345 -19.215 3.536 1.00 0.00 O +ATOM 3360 OE2 GLU A 216 -17.759 -21.008 2.426 1.00 0.00 O +ATOM 3361 C GLU A 216 -15.117 -15.894 3.220 1.00 0.00 C +ATOM 3362 O GLU A 216 -14.223 -15.368 2.559 1.00 0.00 O +ATOM 3363 N GLN A 217 -15.867 -15.222 4.095 1.00 0.00 N +ATOM 3364 H GLN A 217 -16.584 -15.700 4.624 1.00 0.00 H +ATOM 3365 CA GLN A 217 -15.640 -13.800 4.343 1.00 0.00 C +ATOM 3366 HA GLN A 217 -15.691 -13.276 3.387 1.00 0.00 H +ATOM 3367 CB GLN A 217 -16.733 -13.219 5.249 1.00 0.00 C +ATOM 3368 HB2 GLN A 217 -16.766 -13.789 6.177 1.00 0.00 H +ATOM 3369 HB3 GLN A 217 -16.472 -12.190 5.499 1.00 0.00 H +ATOM 3370 CG GLN A 217 -18.124 -13.222 4.612 1.00 0.00 C +ATOM 3371 HG2 GLN A 217 -18.041 -12.592 3.724 1.00 0.00 H +ATOM 3372 HG3 GLN A 217 -18.421 -14.178 4.219 1.00 0.00 H +ATOM 3373 CD GLN A 217 -19.205 -12.612 5.499 1.00 0.00 C +ATOM 3374 OE1 GLN A 217 -19.352 -12.988 6.661 1.00 0.00 O +ATOM 3375 NE2 GLN A 217 -19.982 -11.695 4.944 1.00 0.00 N +ATOM 3376 HE21 GLN A 217 -20.714 -11.263 5.488 1.00 0.00 H +ATOM 3377 HE22 GLN A 217 -19.862 -11.460 3.968 1.00 0.00 H +ATOM 3378 C GLN A 217 -14.248 -13.546 4.931 1.00 0.00 C +ATOM 3379 O GLN A 217 -13.536 -12.653 4.469 1.00 0.00 O +ATOM 3380 N VAL A 218 -13.843 -14.352 5.913 1.00 0.00 N +ATOM 3381 H VAL A 218 -14.455 -15.083 6.252 1.00 0.00 H +ATOM 3382 CA VAL A 218 -12.524 -14.193 6.545 1.00 0.00 C +ATOM 3383 HA VAL A 218 -12.422 -13.154 6.864 1.00 0.00 H +ATOM 3384 CB VAL A 218 -12.344 -15.111 7.791 1.00 0.00 C +ATOM 3385 HB VAL A 218 -12.354 -16.157 7.479 1.00 0.00 H +ATOM 3386 CG1 VAL A 218 -11.015 -14.824 8.456 1.00 0.00 C +ATOM 3387 HG11 VAL A 218 -10.936 -15.391 9.384 1.00 0.00 H +ATOM 3388 HG12 VAL A 218 -10.189 -15.129 7.819 1.00 0.00 H +ATOM 3389 HG13 VAL A 218 -10.926 -13.761 8.683 1.00 0.00 H +ATOM 3390 CG2 VAL A 218 -13.465 -14.898 8.789 1.00 0.00 C +ATOM 3391 HG21 VAL A 218 -13.083 -14.784 9.805 1.00 0.00 H +ATOM 3392 HG22 VAL A 218 -14.036 -14.004 8.540 1.00 0.00 H +ATOM 3393 HG23 VAL A 218 -14.127 -15.763 8.771 1.00 0.00 H +ATOM 3394 C VAL A 218 -11.389 -14.510 5.567 1.00 0.00 C +ATOM 3395 O VAL A 218 -10.326 -13.894 5.621 1.00 0.00 O +ATOM 3396 N LEU A 219 -11.613 -15.498 4.704 1.00 0.00 N +ATOM 3397 H LEU A 219 -12.497 -15.989 4.729 1.00 0.00 H +ATOM 3398 CA LEU A 219 -10.630 -15.904 3.702 1.00 0.00 C +ATOM 3399 HA LEU A 219 -9.732 -16.215 4.229 1.00 0.00 H +ATOM 3400 CB LEU A 219 -11.177 -17.051 2.848 1.00 0.00 C +ATOM 3401 HB2 LEU A 219 -12.235 -16.887 2.657 1.00 0.00 H +ATOM 3402 HB3 LEU A 219 -10.674 -17.034 1.879 1.00 0.00 H +ATOM 3403 CG LEU A 219 -10.989 -18.447 3.440 1.00 0.00 C +ATOM 3404 HG LEU A 219 -11.448 -18.507 4.423 1.00 0.00 H +ATOM 3405 CD1 LEU A 219 -11.636 -19.494 2.535 1.00 0.00 C +ATOM 3406 HD11 LEU A 219 -11.501 -20.487 2.965 1.00 0.00 H +ATOM 3407 HD12 LEU A 219 -12.705 -19.300 2.452 1.00 0.00 H +ATOM 3408 HD13 LEU A 219 -11.185 -19.469 1.543 1.00 0.00 H +ATOM 3409 CD2 LEU A 219 -9.499 -18.728 3.618 1.00 0.00 C +ATOM 3410 HD21 LEU A 219 -9.357 -19.782 3.857 1.00 0.00 H +ATOM 3411 HD22 LEU A 219 -8.952 -18.503 2.702 1.00 0.00 H +ATOM 3412 HD23 LEU A 219 -9.087 -18.155 4.444 1.00 0.00 H +ATOM 3413 C LEU A 219 -10.208 -14.753 2.797 1.00 0.00 C +ATOM 3414 O LEU A 219 -9.023 -14.579 2.504 1.00 0.00 O +ATOM 3415 N LYS A 220 -11.175 -13.956 2.370 1.00 0.00 N +ATOM 3416 H LYS A 220 -12.133 -14.120 2.653 1.00 0.00 H +ATOM 3417 CA LYS A 220 -10.876 -12.827 1.505 1.00 0.00 C +ATOM 3418 HA LYS A 220 -10.317 -13.210 0.650 1.00 0.00 H +ATOM 3419 CB LYS A 220 -12.170 -12.230 0.953 1.00 0.00 C +ATOM 3420 HB2 LYS A 220 -12.803 -11.896 1.777 1.00 0.00 H +ATOM 3421 HB3 LYS A 220 -11.923 -11.369 0.330 1.00 0.00 H +ATOM 3422 CG LYS A 220 -12.924 -13.259 0.104 1.00 0.00 C +ATOM 3423 HG2 LYS A 220 -12.244 -13.629 -0.665 1.00 0.00 H +ATOM 3424 HG3 LYS A 220 -13.226 -14.104 0.715 1.00 0.00 H +ATOM 3425 CD LYS A 220 -14.149 -12.695 -0.591 1.00 0.00 C +ATOM 3426 HD2 LYS A 220 -14.868 -12.516 0.184 1.00 0.00 H +ATOM 3427 HD3 LYS A 220 -13.907 -11.800 -1.167 1.00 0.00 H +ATOM 3428 CE LYS A 220 -14.829 -13.757 -1.455 1.00 0.00 C +ATOM 3429 HE2 LYS A 220 -14.077 -14.206 -2.106 1.00 0.00 H +ATOM 3430 HE3 LYS A 220 -15.237 -14.535 -0.808 1.00 0.00 H +ATOM 3431 NZ LYS A 220 -15.921 -13.188 -2.315 1.00 0.00 N +ATOM 3432 HZ1 LYS A 220 -15.547 -12.459 -2.909 1.00 0.00 H +ATOM 3433 HZ2 LYS A 220 -16.325 -13.911 -2.893 1.00 0.00 H +ATOM 3434 HZ3 LYS A 220 -16.644 -12.783 -1.737 1.00 0.00 H +ATOM 3435 C LYS A 220 -9.969 -11.787 2.166 1.00 0.00 C +ATOM 3436 O LYS A 220 -9.195 -11.115 1.479 1.00 0.00 O +ATOM 3437 N PHE A 221 -10.023 -11.698 3.499 1.00 0.00 N +ATOM 3438 H PHE A 221 -10.666 -12.286 4.012 1.00 0.00 H +ATOM 3439 CA PHE A 221 -9.170 -10.777 4.270 1.00 0.00 C +ATOM 3440 HA PHE A 221 -9.303 -9.744 3.944 1.00 0.00 H +ATOM 3441 CB PHE A 221 -9.437 -10.916 5.785 1.00 0.00 C +ATOM 3442 HB2 PHE A 221 -9.467 -11.920 6.156 1.00 0.00 H +ATOM 3443 HB3 PHE A 221 -8.563 -10.489 6.271 1.00 0.00 H +ATOM 3444 CG PHE A 221 -10.585 -10.087 6.307 1.00 0.00 C +ATOM 3445 CD1 PHE A 221 -11.593 -9.631 5.469 1.00 0.00 C +ATOM 3446 HD1 PHE A 221 -11.592 -9.853 4.415 1.00 0.00 H +ATOM 3447 CE1 PHE A 221 -12.652 -8.882 5.970 1.00 0.00 C +ATOM 3448 HE1 PHE A 221 -13.429 -8.532 5.307 1.00 0.00 H +ATOM 3449 CZ PHE A 221 -12.709 -8.581 7.328 1.00 0.00 C +ATOM 3450 HZ PHE A 221 -13.531 -8.001 7.723 1.00 0.00 H +ATOM 3451 CE2 PHE A 221 -11.708 -9.031 8.173 1.00 0.00 C +ATOM 3452 HE2 PHE A 221 -11.746 -8.804 9.229 1.00 0.00 H +ATOM 3453 CD2 PHE A 221 -10.654 -9.779 7.659 1.00 0.00 C +ATOM 3454 HD2 PHE A 221 -9.880 -10.125 8.327 1.00 0.00 H +ATOM 3455 C PHE A 221 -7.720 -11.197 4.041 1.00 0.00 C +ATOM 3456 O PHE A 221 -6.831 -10.369 3.840 1.00 0.00 O +ATOM 3457 N ARG A 222 -7.515 -12.508 4.105 1.00 0.00 N +ATOM 3458 H ARG A 222 -8.308 -13.110 4.282 1.00 0.00 H +ATOM 3459 CA ARG A 222 -6.219 -13.147 3.946 1.00 0.00 C +ATOM 3460 HA ARG A 222 -5.507 -12.623 4.587 1.00 0.00 H +ATOM 3461 CB ARG A 222 -6.308 -14.595 4.423 1.00 0.00 C +ATOM 3462 HB2 ARG A 222 -7.023 -15.146 3.817 1.00 0.00 H +ATOM 3463 HB3 ARG A 222 -5.334 -15.069 4.295 1.00 0.00 H +ATOM 3464 CG ARG A 222 -6.684 -14.720 5.892 1.00 0.00 C +ATOM 3465 HG2 ARG A 222 -5.935 -14.230 6.511 1.00 0.00 H +ATOM 3466 HG3 ARG A 222 -7.639 -14.223 6.062 1.00 0.00 H +ATOM 3467 CD ARG A 222 -6.829 -16.164 6.330 1.00 0.00 C +ATOM 3468 HD2 ARG A 222 -7.490 -16.666 5.624 1.00 0.00 H +ATOM 3469 HD3 ARG A 222 -5.853 -16.650 6.306 1.00 0.00 H +ATOM 3470 NE ARG A 222 -7.371 -16.235 7.686 1.00 0.00 N +ATOM 3471 HE ARG A 222 -7.052 -15.538 8.344 1.00 0.00 H +ATOM 3472 CZ ARG A 222 -8.240 -17.148 8.109 1.00 0.00 C +ATOM 3473 NH1 ARG A 222 -8.682 -18.097 7.291 1.00 0.00 N +ATOM 3474 HH11 ARG A 222 -9.362 -18.762 7.632 1.00 0.00 H +ATOM 3475 HH12 ARG A 222 -8.333 -18.158 6.349 1.00 0.00 H +ATOM 3476 NH2 ARG A 222 -8.705 -17.079 9.348 1.00 0.00 N +ATOM 3477 HH21 ARG A 222 -8.379 -16.362 9.977 1.00 0.00 H +ATOM 3478 HH22 ARG A 222 -9.392 -17.745 9.660 1.00 0.00 H +ATOM 3479 C ARG A 222 -5.644 -13.105 2.529 1.00 0.00 C +ATOM 3480 O ARG A 222 -4.555 -13.620 2.289 1.00 0.00 O +ATOM 3481 N LYS A 223 -6.369 -12.508 1.591 1.00 0.00 N +ATOM 3482 H LYS A 223 -7.265 -12.100 1.818 1.00 0.00 H +ATOM 3483 CA LYS A 223 -5.873 -12.417 0.230 1.00 0.00 C +ATOM 3484 HA LYS A 223 -5.088 -13.157 0.068 1.00 0.00 H +ATOM 3485 CB LYS A 223 -6.979 -12.744 -0.773 1.00 0.00 C +ATOM 3486 HB2 LYS A 223 -7.821 -12.064 -0.640 1.00 0.00 H +ATOM 3487 HB3 LYS A 223 -6.578 -12.588 -1.776 1.00 0.00 H +ATOM 3488 CG LYS A 223 -7.459 -14.184 -0.669 1.00 0.00 C +ATOM 3489 HG2 LYS A 223 -6.597 -14.840 -0.537 1.00 0.00 H +ATOM 3490 HG3 LYS A 223 -8.115 -14.290 0.191 1.00 0.00 H +ATOM 3491 CD LYS A 223 -8.200 -14.615 -1.928 1.00 0.00 C +ATOM 3492 HD2 LYS A 223 -9.106 -14.017 -2.040 1.00 0.00 H +ATOM 3493 HD3 LYS A 223 -7.556 -14.444 -2.793 1.00 0.00 H +ATOM 3494 CE LYS A 223 -8.569 -16.092 -1.886 1.00 0.00 C +ATOM 3495 HE2 LYS A 223 -7.686 -16.677 -1.624 1.00 0.00 H +ATOM 3496 HE3 LYS A 223 -9.321 -16.234 -1.109 1.00 0.00 H +ATOM 3497 NZ LYS A 223 -9.111 -16.579 -3.193 1.00 0.00 N +ATOM 3498 HZ1 LYS A 223 -9.785 -15.918 -3.556 1.00 0.00 H +ATOM 3499 HZ2 LYS A 223 -8.357 -16.676 -3.861 1.00 0.00 H +ATOM 3500 HZ3 LYS A 223 -9.559 -17.477 -3.069 1.00 0.00 H +ATOM 3501 C LYS A 223 -5.227 -11.066 -0.069 1.00 0.00 C +ATOM 3502 O LYS A 223 -4.721 -10.846 -1.171 1.00 0.00 O +ATOM 3503 N LEU A 224 -5.231 -10.170 0.915 1.00 0.00 N +ATOM 3504 H LEU A 224 -5.652 -10.394 1.805 1.00 0.00 H +ATOM 3505 CA LEU A 224 -4.624 -8.857 0.746 1.00 0.00 C +ATOM 3506 HA LEU A 224 -4.859 -8.465 -0.244 1.00 0.00 H +ATOM 3507 CB LEU A 224 -5.152 -7.894 1.799 1.00 0.00 C +ATOM 3508 HB2 LEU A 224 -5.017 -8.370 2.771 1.00 0.00 H +ATOM 3509 HB3 LEU A 224 -4.538 -6.992 1.802 1.00 0.00 H +ATOM 3510 CG LEU A 224 -6.614 -7.468 1.677 1.00 0.00 C +ATOM 3511 HG LEU A 224 -7.243 -8.351 1.551 1.00 0.00 H +ATOM 3512 CD1 LEU A 224 -7.044 -6.762 2.954 1.00 0.00 C +ATOM 3513 HD11 LEU A 224 -8.090 -6.472 2.867 1.00 0.00 H +ATOM 3514 HD12 LEU A 224 -6.946 -7.438 3.803 1.00 0.00 H +ATOM 3515 HD13 LEU A 224 -6.430 -5.876 3.118 1.00 0.00 H +ATOM 3516 CD2 LEU A 224 -6.794 -6.560 0.476 1.00 0.00 C +ATOM 3517 HD21 LEU A 224 -7.818 -6.191 0.439 1.00 0.00 H +ATOM 3518 HD22 LEU A 224 -6.117 -5.707 0.535 1.00 0.00 H +ATOM 3519 HD23 LEU A 224 -6.609 -7.116 -0.441 1.00 0.00 H +ATOM 3520 C LEU A 224 -3.105 -8.969 0.859 1.00 0.00 C +ATOM 3521 O LEU A 224 -2.584 -9.998 1.286 1.00 0.00 O +ATOM 3522 N ASN A 225 -2.390 -7.910 0.504 1.00 0.00 N +ATOM 3523 H ASN A 225 -2.841 -7.075 0.159 1.00 0.00 H +ATOM 3524 CA ASN A 225 -0.933 -7.942 0.570 1.00 0.00 C +ATOM 3525 HA ASN A 225 -0.590 -8.863 1.036 1.00 0.00 H +ATOM 3526 CB ASN A 225 -0.316 -7.859 -0.837 1.00 0.00 C +ATOM 3527 HB2 ASN A 225 -0.697 -6.977 -1.347 1.00 0.00 H +ATOM 3528 HB3 ASN A 225 0.739 -7.725 -0.725 1.00 0.00 H +ATOM 3529 CG ASN A 225 -0.590 -9.088 -1.700 1.00 0.00 C +ATOM 3530 OD1 ASN A 225 -0.433 -9.025 -2.916 1.00 0.00 O +ATOM 3531 ND2 ASN A 225 -0.947 -10.208 -1.084 1.00 0.00 N +ATOM 3532 HD21 ASN A 225 -1.061 -11.051 -1.632 1.00 0.00 H +ATOM 3533 HD22 ASN A 225 -1.057 -10.231 -0.082 1.00 0.00 H +ATOM 3534 C ASN A 225 -0.340 -6.809 1.399 1.00 0.00 C +ATOM 3535 O ASN A 225 -0.842 -5.686 1.392 1.00 0.00 O +ATOM 3536 N PHE A 226 0.748 -7.118 2.093 1.00 0.00 N +ATOM 3537 H PHE A 226 1.116 -8.058 2.053 1.00 0.00 H +ATOM 3538 CA PHE A 226 1.473 -6.145 2.896 1.00 0.00 C +ATOM 3539 HA PHE A 226 0.779 -5.508 3.438 1.00 0.00 H +ATOM 3540 CB PHE A 226 2.440 -6.878 3.824 1.00 0.00 C +ATOM 3541 HB2 PHE A 226 2.864 -7.727 3.321 1.00 0.00 H +ATOM 3542 HB3 PHE A 226 3.262 -6.206 4.076 1.00 0.00 H +ATOM 3543 CG PHE A 226 1.835 -7.324 5.125 1.00 0.00 C +ATOM 3544 CD1 PHE A 226 1.045 -6.460 5.876 1.00 0.00 C +ATOM 3545 HD1 PHE A 226 0.718 -5.540 5.462 1.00 0.00 H +ATOM 3546 CE1 PHE A 226 0.570 -6.834 7.129 1.00 0.00 C +ATOM 3547 HE1 PHE A 226 -0.058 -6.163 7.694 1.00 0.00 H +ATOM 3548 CZ PHE A 226 0.883 -8.091 7.644 1.00 0.00 C +ATOM 3549 HZ PHE A 226 0.513 -8.392 8.613 1.00 0.00 H +ATOM 3550 CE2 PHE A 226 1.664 -8.966 6.901 1.00 0.00 C +ATOM 3551 HE2 PHE A 226 1.904 -9.944 7.293 1.00 0.00 H +ATOM 3552 CD2 PHE A 226 2.136 -8.579 5.644 1.00 0.00 C +ATOM 3553 HD2 PHE A 226 2.757 -9.262 5.082 1.00 0.00 H +ATOM 3554 C PHE A 226 2.297 -5.259 1.950 1.00 0.00 C +ATOM 3555 O PHE A 226 2.464 -4.056 2.167 1.00 0.00 O +ATOM 3556 N ASN A 227 2.828 -5.894 0.908 1.00 0.00 N +ATOM 3557 H ASN A 227 2.675 -6.888 0.809 1.00 0.00 H +ATOM 3558 CA ASN A 227 3.670 -5.248 -0.100 1.00 0.00 C +ATOM 3559 HA ASN A 227 4.414 -4.636 0.413 1.00 0.00 H +ATOM 3560 CB ASN A 227 4.419 -6.326 -0.888 1.00 0.00 C +ATOM 3561 HB2 ASN A 227 5.104 -5.858 -1.583 1.00 0.00 H +ATOM 3562 HB3 ASN A 227 5.027 -6.914 -0.203 1.00 0.00 H +ATOM 3563 CG ASN A 227 3.473 -7.275 -1.613 1.00 0.00 C +ATOM 3564 OD1 ASN A 227 2.912 -8.184 -1.005 1.00 0.00 O +ATOM 3565 ND2 ASN A 227 3.266 -7.047 -2.904 1.00 0.00 N +ATOM 3566 HD21 ASN A 227 2.659 -7.661 -3.423 1.00 0.00 H +ATOM 3567 HD22 ASN A 227 3.758 -6.297 -3.368 1.00 0.00 H +ATOM 3568 C ASN A 227 2.928 -4.371 -1.100 1.00 0.00 C +ATOM 3569 O ASN A 227 1.710 -4.455 -1.256 1.00 0.00 O +ATOM 3570 N GLY A 228 3.691 -3.540 -1.801 1.00 0.00 N +ATOM 3571 H GLY A 228 4.693 -3.522 -1.660 1.00 0.00 H +ATOM 3572 CA GLY A 228 3.113 -2.689 -2.823 1.00 0.00 C +ATOM 3573 HA2 GLY A 228 2.102 -2.377 -2.562 1.00 0.00 H +ATOM 3574 HA3 GLY A 228 3.730 -1.798 -2.939 1.00 0.00 H +ATOM 3575 C GLY A 228 3.103 -3.460 -4.138 1.00 0.00 C +ATOM 3576 O GLY A 228 3.720 -4.528 -4.248 1.00 0.00 O +ATOM 3577 N GLU A 229 2.397 -2.936 -5.134 1.00 0.00 N +ATOM 3578 H GLU A 229 1.940 -2.045 -5.012 1.00 0.00 H +ATOM 3579 CA GLU A 229 2.317 -3.589 -6.440 1.00 0.00 C +ATOM 3580 HA GLU A 229 1.881 -4.579 -6.313 1.00 0.00 H +ATOM 3581 CB GLU A 229 1.426 -2.778 -7.376 1.00 0.00 C +ATOM 3582 HB2 GLU A 229 0.447 -2.658 -6.910 1.00 0.00 H +ATOM 3583 HB3 GLU A 229 1.871 -1.789 -7.500 1.00 0.00 H +ATOM 3584 CG GLU A 229 1.237 -3.410 -8.741 1.00 0.00 C +ATOM 3585 HG2 GLU A 229 2.204 -3.601 -9.204 1.00 0.00 H +ATOM 3586 HG3 GLU A 229 0.714 -4.361 -8.624 1.00 0.00 H +ATOM 3587 CD GLU A 229 0.461 -2.528 -9.696 1.00 0.00 C +ATOM 3588 OE1 GLU A 229 -0.040 -1.456 -9.278 1.00 0.00 O +ATOM 3589 OE2 GLU A 229 0.359 -2.910 -10.879 1.00 0.00 O +ATOM 3590 C GLU A 229 3.703 -3.743 -7.064 1.00 0.00 C +ATOM 3591 O GLU A 229 4.547 -2.854 -6.952 1.00 0.00 O +ATOM 3592 N GLY A 230 3.938 -4.888 -7.694 1.00 0.00 N +ATOM 3593 H GLY A 230 3.226 -5.601 -7.748 1.00 0.00 H +ATOM 3594 CA GLY A 230 5.222 -5.132 -8.324 1.00 0.00 C +ATOM 3595 HA2 GLY A 230 5.059 -5.806 -9.164 1.00 0.00 H +ATOM 3596 HA3 GLY A 230 5.624 -4.200 -8.722 1.00 0.00 H +ATOM 3597 C GLY A 230 6.264 -5.760 -7.415 1.00 0.00 C +ATOM 3598 O GLY A 230 7.294 -6.238 -7.894 1.00 0.00 O +ATOM 3599 N GLU A 231 6.022 -5.741 -6.108 1.00 0.00 N +ATOM 3600 H GLU A 231 5.177 -5.317 -5.752 1.00 0.00 H +ATOM 3601 CA GLU A 231 6.957 -6.329 -5.154 1.00 0.00 C +ATOM 3602 HA GLU A 231 7.969 -6.297 -5.554 1.00 0.00 H +ATOM 3603 CB GLU A 231 6.929 -5.556 -3.838 1.00 0.00 C +ATOM 3604 HB2 GLU A 231 5.902 -5.566 -3.491 1.00 0.00 H +ATOM 3605 HB3 GLU A 231 7.544 -6.064 -3.096 1.00 0.00 H +ATOM 3606 CG GLU A 231 7.382 -4.110 -3.927 1.00 0.00 C +ATOM 3607 HG2 GLU A 231 8.450 -4.084 -4.149 1.00 0.00 H +ATOM 3608 HG3 GLU A 231 6.852 -3.613 -4.741 1.00 0.00 H +ATOM 3609 CD GLU A 231 7.118 -3.339 -2.639 1.00 0.00 C +ATOM 3610 OE1 GLU A 231 7.145 -3.949 -1.542 1.00 0.00 O +ATOM 3611 OE2 GLU A 231 6.872 -2.116 -2.721 1.00 0.00 O +ATOM 3612 C GLU A 231 6.529 -7.763 -4.893 1.00 0.00 C +ATOM 3613 O GLU A 231 5.422 -8.158 -5.260 1.00 0.00 O +ATOM 3614 N PRO A 232 7.423 -8.582 -4.319 1.00 0.00 N +ATOM 3615 CD PRO A 232 8.844 -8.309 -4.062 1.00 0.00 C +ATOM 3616 HD2 PRO A 232 8.966 -7.812 -3.099 1.00 0.00 H +ATOM 3617 HD3 PRO A 232 9.314 -7.740 -4.863 1.00 0.00 H +ATOM 3618 CG PRO A 232 9.426 -9.699 -4.009 1.00 0.00 C +ATOM 3619 HG2 PRO A 232 10.363 -9.717 -3.451 1.00 0.00 H +ATOM 3620 HG3 PRO A 232 9.574 -10.086 -5.019 1.00 0.00 H +ATOM 3621 CB PRO A 232 8.364 -10.462 -3.316 1.00 0.00 C +ATOM 3622 HB2 PRO A 232 8.353 -10.199 -2.256 1.00 0.00 H +ATOM 3623 HB3 PRO A 232 8.498 -11.537 -3.439 1.00 0.00 H +ATOM 3624 CA PRO A 232 7.104 -9.979 -4.014 1.00 0.00 C +ATOM 3625 HA PRO A 232 6.905 -10.543 -4.926 1.00 0.00 H +ATOM 3626 C PRO A 232 5.916 -9.976 -3.058 1.00 0.00 C +ATOM 3627 O PRO A 232 5.838 -9.138 -2.153 1.00 0.00 O +ATOM 3628 N GLU A 233 5.014 -10.927 -3.245 1.00 0.00 N +ATOM 3629 H GLU A 233 5.135 -11.602 -3.984 1.00 0.00 H +ATOM 3630 CA GLU A 233 3.807 -10.998 -2.440 1.00 0.00 C +ATOM 3631 HA GLU A 233 3.415 -9.988 -2.396 1.00 0.00 H +ATOM 3632 CB GLU A 233 2.738 -11.810 -3.184 1.00 0.00 C +ATOM 3633 HB2 GLU A 233 2.667 -11.425 -4.203 1.00 0.00 H +ATOM 3634 HB3 GLU A 233 3.065 -12.850 -3.238 1.00 0.00 H +ATOM 3635 CG GLU A 233 1.341 -11.756 -2.560 1.00 0.00 C +ATOM 3636 HG2 GLU A 233 1.369 -12.158 -1.546 1.00 0.00 H +ATOM 3637 HG3 GLU A 233 1.114 -10.711 -2.517 1.00 0.00 H +ATOM 3638 CD GLU A 233 0.289 -12.516 -3.362 1.00 0.00 C +ATOM 3639 OE1 GLU A 233 0.659 -13.288 -4.267 1.00 0.00 O +ATOM 3640 OE2 GLU A 233 -0.918 -12.352 -3.083 1.00 0.00 O +ATOM 3641 C GLU A 233 3.971 -11.516 -1.013 1.00 0.00 C +ATOM 3642 O GLU A 233 4.441 -12.633 -0.796 1.00 0.00 O +ATOM 3643 N GLU A 234 3.601 -10.666 -0.056 1.00 0.00 N +ATOM 3644 H GLU A 234 3.252 -9.760 -0.317 1.00 0.00 H +ATOM 3645 CA GLU A 234 3.613 -10.984 1.375 1.00 0.00 C +ATOM 3646 HA GLU A 234 4.045 -11.963 1.583 1.00 0.00 H +ATOM 3647 CB GLU A 234 4.293 -9.896 2.200 1.00 0.00 C +ATOM 3648 HB2 GLU A 234 3.715 -8.996 2.066 1.00 0.00 H +ATOM 3649 HB3 GLU A 234 4.297 -10.181 3.253 1.00 0.00 H +ATOM 3650 CG GLU A 234 5.655 -9.429 1.779 1.00 0.00 C +ATOM 3651 HG2 GLU A 234 6.368 -10.245 1.904 1.00 0.00 H +ATOM 3652 HG3 GLU A 234 5.644 -9.140 0.727 1.00 0.00 H +ATOM 3653 CD GLU A 234 6.091 -8.237 2.624 1.00 0.00 C +ATOM 3654 OE1 GLU A 234 6.352 -8.426 3.837 1.00 0.00 O +ATOM 3655 OE2 GLU A 234 6.122 -7.105 2.091 1.00 0.00 O +ATOM 3656 C GLU A 234 2.132 -10.919 1.757 1.00 0.00 C +ATOM 3657 O GLU A 234 1.560 -9.828 1.790 1.00 0.00 O +ATOM 3658 N LEU A 235 1.505 -12.057 2.029 1.00 0.00 N +ATOM 3659 H LEU A 235 1.998 -12.937 1.989 1.00 0.00 H +ATOM 3660 CA LEU A 235 0.094 -12.054 2.395 1.00 0.00 C +ATOM 3661 HA LEU A 235 -0.459 -11.537 1.612 1.00 0.00 H +ATOM 3662 CB LEU A 235 -0.440 -13.483 2.515 1.00 0.00 C +ATOM 3663 HB2 LEU A 235 0.217 -14.035 3.190 1.00 0.00 H +ATOM 3664 HB3 LEU A 235 -1.421 -13.434 2.992 1.00 0.00 H +ATOM 3665 CG LEU A 235 -0.593 -14.277 1.215 1.00 0.00 C +ATOM 3666 HG LEU A 235 0.376 -14.351 0.719 1.00 0.00 H +ATOM 3667 CD1 LEU A 235 -1.075 -15.678 1.526 1.00 0.00 C +ATOM 3668 HD11 LEU A 235 -1.148 -16.256 0.604 1.00 0.00 H +ATOM 3669 HD12 LEU A 235 -0.366 -16.172 2.191 1.00 0.00 H +ATOM 3670 HD13 LEU A 235 -2.054 -15.642 2.007 1.00 0.00 H +ATOM 3671 CD2 LEU A 235 -1.575 -13.578 0.282 1.00 0.00 C +ATOM 3672 HD21 LEU A 235 -1.856 -14.239 -0.538 1.00 0.00 H +ATOM 3673 HD22 LEU A 235 -2.470 -13.270 0.819 1.00 0.00 H +ATOM 3674 HD23 LEU A 235 -1.103 -12.701 -0.156 1.00 0.00 H +ATOM 3675 C LEU A 235 -0.136 -11.302 3.704 1.00 0.00 C +ATOM 3676 O LEU A 235 0.574 -11.517 4.689 1.00 0.00 O +ATOM 3677 N MET A 236 -1.087 -10.378 3.690 1.00 0.00 N +ATOM 3678 H MET A 236 -1.630 -10.222 2.855 1.00 0.00 H +ATOM 3679 CA MET A 236 -1.410 -9.616 4.891 1.00 0.00 C +ATOM 3680 HA MET A 236 -0.490 -9.294 5.373 1.00 0.00 H +ATOM 3681 CB MET A 236 -2.220 -8.365 4.543 1.00 0.00 C +ATOM 3682 HB2 MET A 236 -1.632 -7.763 3.851 1.00 0.00 H +ATOM 3683 HB3 MET A 236 -3.135 -8.662 4.033 1.00 0.00 H +ATOM 3684 CG MET A 236 -2.584 -7.500 5.747 1.00 0.00 C +ATOM 3685 HG2 MET A 236 -3.175 -8.089 6.447 1.00 0.00 H +ATOM 3686 HG3 MET A 236 -1.688 -7.170 6.256 1.00 0.00 H +ATOM 3687 SD MET A 236 -3.544 -6.077 5.280 1.00 0.00 S +ATOM 3688 CE MET A 236 -2.272 -4.977 4.664 1.00 0.00 C +ATOM 3689 HE1 MET A 236 -2.713 -4.010 4.425 1.00 0.00 H +ATOM 3690 HE2 MET A 236 -1.504 -4.848 5.424 1.00 0.00 H +ATOM 3691 HE3 MET A 236 -1.822 -5.400 3.767 1.00 0.00 H +ATOM 3692 C MET A 236 -2.200 -10.510 5.851 1.00 0.00 C +ATOM 3693 O MET A 236 -3.418 -10.653 5.723 1.00 0.00 O +ATOM 3694 N VAL A 237 -1.477 -11.180 6.743 1.00 0.00 N +ATOM 3695 H VAL A 237 -0.473 -11.061 6.761 1.00 0.00 H +ATOM 3696 CA VAL A 237 -2.076 -12.065 7.741 1.00 0.00 C +ATOM 3697 HA VAL A 237 -3.137 -11.844 7.860 1.00 0.00 H +ATOM 3698 CB VAL A 237 -1.902 -13.585 7.411 1.00 0.00 C +ATOM 3699 HB VAL A 237 -2.252 -14.159 8.269 1.00 0.00 H +ATOM 3700 CG1 VAL A 237 -2.758 -13.987 6.219 1.00 0.00 C +ATOM 3701 HG11 VAL A 237 -2.722 -15.068 6.084 1.00 0.00 H +ATOM 3702 HG12 VAL A 237 -3.787 -13.683 6.395 1.00 0.00 H +ATOM 3703 HG13 VAL A 237 -2.396 -13.500 5.313 1.00 0.00 H +ATOM 3704 CG2 VAL A 237 -0.436 -13.924 7.170 1.00 0.00 C +ATOM 3705 HG21 VAL A 237 -0.341 -14.990 6.965 1.00 0.00 H +ATOM 3706 HG22 VAL A 237 -0.045 -13.379 6.314 1.00 0.00 H +ATOM 3707 HG23 VAL A 237 0.167 -13.699 8.050 1.00 0.00 H +ATOM 3708 C VAL A 237 -1.384 -11.790 9.064 1.00 0.00 C +ATOM 3709 O VAL A 237 -0.272 -11.262 9.090 1.00 0.00 O +ATOM 3710 N ASP A 238 -2.058 -12.117 10.159 1.00 0.00 N +ATOM 3711 H ASP A 238 -2.984 -12.511 10.086 1.00 0.00 H +ATOM 3712 CA ASP A 238 -1.502 -11.913 11.488 1.00 0.00 C +ATOM 3713 HA ASP A 238 -2.291 -12.118 12.199 1.00 0.00 H +ATOM 3714 CB ASP A 238 -0.362 -12.906 11.748 1.00 0.00 C +ATOM 3715 HB2 ASP A 238 0.401 -12.844 10.972 1.00 0.00 H +ATOM 3716 HB3 ASP A 238 0.112 -12.673 12.703 1.00 0.00 H +ATOM 3717 CG ASP A 238 -0.852 -14.335 11.878 1.00 0.00 C +ATOM 3718 OD1 ASP A 238 -1.927 -14.542 12.482 1.00 0.00 O +ATOM 3719 OD2 ASP A 238 -0.159 -15.253 11.388 1.00 0.00 O +ATOM 3720 C ASP A 238 -1.022 -10.489 11.749 1.00 0.00 C +ATOM 3721 O ASP A 238 0.113 -10.279 12.187 1.00 0.00 O +ATOM 3722 N ASN A 239 -1.867 -9.508 11.457 1.00 0.00 N +ATOM 3723 H ASN A 239 -2.787 -9.717 11.095 1.00 0.00 H +ATOM 3724 CA ASN A 239 -1.501 -8.116 11.697 1.00 0.00 C +ATOM 3725 HA ASN A 239 -0.417 -8.014 11.691 1.00 0.00 H +ATOM 3726 CB ASN A 239 -2.042 -7.193 10.583 1.00 0.00 C +ATOM 3727 HB2 ASN A 239 -1.835 -6.152 10.832 1.00 0.00 H +ATOM 3728 HB3 ASN A 239 -1.513 -7.417 9.657 1.00 0.00 H +ATOM 3729 CG ASN A 239 -3.525 -7.375 10.326 1.00 0.00 C +ATOM 3730 OD1 ASN A 239 -4.138 -8.346 10.781 1.00 0.00 O +ATOM 3731 ND2 ASN A 239 -4.109 -6.450 9.575 1.00 0.00 N +ATOM 3732 HD21 ASN A 239 -5.088 -6.542 9.351 1.00 0.00 H +ATOM 3733 HD22 ASN A 239 -3.565 -5.683 9.210 1.00 0.00 H +ATOM 3734 C ASN A 239 -1.997 -7.681 13.087 1.00 0.00 C +ATOM 3735 O ASN A 239 -2.613 -6.635 13.241 1.00 0.00 O +ATOM 3736 N TRP A 240 -1.665 -8.469 14.101 1.00 0.00 N +ATOM 3737 H TRP A 240 -1.120 -9.304 13.935 1.00 0.00 H +ATOM 3738 CA TRP A 240 -2.098 -8.184 15.460 1.00 0.00 C +ATOM 3739 HA TRP A 240 -2.581 -7.209 15.511 1.00 0.00 H +ATOM 3740 CB TRP A 240 -3.134 -9.225 15.917 1.00 0.00 C +ATOM 3741 HB2 TRP A 240 -3.340 -9.095 16.976 1.00 0.00 H +ATOM 3742 HB3 TRP A 240 -4.059 -9.067 15.367 1.00 0.00 H +ATOM 3743 CG TRP A 240 -2.706 -10.666 15.727 1.00 0.00 C +ATOM 3744 CD1 TRP A 240 -2.870 -11.426 14.604 1.00 0.00 C +ATOM 3745 HD1 TRP A 240 -3.364 -11.082 13.710 1.00 0.00 H +ATOM 3746 NE1 TRP A 240 -2.343 -12.676 14.795 1.00 0.00 N +ATOM 3747 HE1 TRP A 240 -2.315 -13.395 14.082 1.00 0.00 H +ATOM 3748 CE2 TRP A 240 -1.822 -12.753 16.058 1.00 0.00 C +ATOM 3749 CZ2 TRP A 240 -1.182 -13.816 16.708 1.00 0.00 C +ATOM 3750 HZ2 TRP A 240 -1.022 -14.761 16.209 1.00 0.00 H +ATOM 3751 CH2 TRP A 240 -0.756 -13.606 18.000 1.00 0.00 C +ATOM 3752 HH2 TRP A 240 -0.251 -14.405 18.524 1.00 0.00 H +ATOM 3753 CZ3 TRP A 240 -0.955 -12.372 18.648 1.00 0.00 C +ATOM 3754 HZ3 TRP A 240 -0.602 -12.239 19.659 1.00 0.00 H +ATOM 3755 CE3 TRP A 240 -1.593 -11.314 17.999 1.00 0.00 C +ATOM 3756 HE3 TRP A 240 -1.747 -10.371 18.499 1.00 0.00 H +ATOM 3757 CD2 TRP A 240 -2.036 -11.501 16.679 1.00 0.00 C +ATOM 3758 C TRP A 240 -0.933 -8.153 16.437 1.00 0.00 C +ATOM 3759 O TRP A 240 0.066 -8.840 16.245 1.00 0.00 O +ATOM 3760 N ARG A 241 -1.086 -7.362 17.493 1.00 0.00 N +ATOM 3761 H ARG A 241 -1.934 -6.818 17.581 1.00 0.00 H +ATOM 3762 CA ARG A 241 -0.074 -7.218 18.532 1.00 0.00 C +ATOM 3763 HA ARG A 241 0.884 -7.482 18.100 1.00 0.00 H +ATOM 3764 CB ARG A 241 0.026 -5.751 18.972 1.00 0.00 C +ATOM 3765 HB2 ARG A 241 0.194 -5.126 18.093 1.00 0.00 H +ATOM 3766 HB3 ARG A 241 -0.930 -5.458 19.410 1.00 0.00 H +ATOM 3767 CG ARG A 241 1.139 -5.472 19.982 1.00 0.00 C +ATOM 3768 HG2 ARG A 241 1.139 -6.210 20.779 1.00 0.00 H +ATOM 3769 HG3 ARG A 241 2.093 -5.516 19.459 1.00 0.00 H +ATOM 3770 CD ARG A 241 0.983 -4.113 20.635 1.00 0.00 C +ATOM 3771 HD2 ARG A 241 0.777 -3.359 19.879 1.00 0.00 H +ATOM 3772 HD3 ARG A 241 0.136 -4.157 21.316 1.00 0.00 H +ATOM 3773 NE ARG A 241 2.184 -3.744 21.375 1.00 0.00 N +ATOM 3774 HE ARG A 241 2.986 -4.348 21.274 1.00 0.00 H +ATOM 3775 CZ ARG A 241 2.306 -2.660 22.133 1.00 0.00 C +ATOM 3776 NH1 ARG A 241 1.288 -1.819 22.277 1.00 0.00 N +ATOM 3777 HH11 ARG A 241 0.393 -2.037 21.865 1.00 0.00 H +ATOM 3778 HH12 ARG A 241 1.409 -0.969 22.806 1.00 0.00 H +ATOM 3779 NH2 ARG A 241 3.471 -2.390 22.709 1.00 0.00 N +ATOM 3780 HH21 ARG A 241 4.245 -3.030 22.618 1.00 0.00 H +ATOM 3781 HH22 ARG A 241 3.566 -1.550 23.263 1.00 0.00 H +ATOM 3782 C ARG A 241 -0.456 -8.080 19.735 1.00 0.00 C +ATOM 3783 O ARG A 241 -1.632 -8.190 20.082 1.00 0.00 O +ATOM 3784 N PRO A 242 0.532 -8.745 20.354 1.00 0.00 N +ATOM 3785 CD PRO A 242 1.930 -8.841 19.892 1.00 0.00 C +ATOM 3786 HD2 PRO A 242 2.543 -8.063 20.348 1.00 0.00 H +ATOM 3787 HD3 PRO A 242 2.036 -8.854 18.811 1.00 0.00 H +ATOM 3788 CG PRO A 242 2.325 -10.191 20.394 1.00 0.00 C +ATOM 3789 HG2 PRO A 242 3.409 -10.295 20.450 1.00 0.00 H +ATOM 3790 HG3 PRO A 242 1.893 -10.971 19.763 1.00 0.00 H +ATOM 3791 CB PRO A 242 1.691 -10.213 21.762 1.00 0.00 C +ATOM 3792 HB2 PRO A 242 2.276 -9.591 22.444 1.00 0.00 H +ATOM 3793 HB3 PRO A 242 1.613 -11.229 22.150 1.00 0.00 H +ATOM 3794 CA PRO A 242 0.310 -9.601 21.524 1.00 0.00 C +ATOM 3795 HA PRO A 242 -0.421 -10.376 21.290 1.00 0.00 H +ATOM 3796 C PRO A 242 -0.123 -8.770 22.743 1.00 0.00 C +ATOM 3797 O PRO A 242 0.180 -7.575 22.829 1.00 0.00 O +ATOM 3798 N ALA A 243 -0.798 -9.420 23.688 1.00 0.00 N +ATOM 3799 H ALA A 243 -1.012 -10.398 23.564 1.00 0.00 H +ATOM 3800 CA ALA A 243 -1.274 -8.762 24.908 1.00 0.00 C +ATOM 3801 HA ALA A 243 -1.939 -7.951 24.629 1.00 0.00 H +ATOM 3802 CB ALA A 243 -2.087 -9.747 25.758 1.00 0.00 C +ATOM 3803 HB1 ALA A 243 -2.450 -9.245 26.655 1.00 0.00 H +ATOM 3804 HB2 ALA A 243 -2.942 -10.107 25.185 1.00 0.00 H +ATOM 3805 HB3 ALA A 243 -1.465 -10.594 26.049 1.00 0.00 H +ATOM 3806 C ALA A 243 -0.122 -8.171 25.728 1.00 0.00 C +ATOM 3807 O ALA A 243 0.941 -8.778 25.861 1.00 0.00 O +ATOM 3808 N GLN A 244 -0.349 -6.976 26.260 1.00 0.00 N +ATOM 3809 H GLN A 244 -1.258 -6.562 26.157 1.00 0.00 H +ATOM 3810 CA GLN A 244 0.632 -6.257 27.058 1.00 0.00 C +ATOM 3811 HA GLN A 244 1.609 -6.707 26.900 1.00 0.00 H +ATOM 3812 CB GLN A 244 0.688 -4.798 26.602 1.00 0.00 C +ATOM 3813 HB2 GLN A 244 -0.283 -4.328 26.765 1.00 0.00 H +ATOM 3814 HB3 GLN A 244 1.416 -4.267 27.216 1.00 0.00 H +ATOM 3815 CG GLN A 244 1.080 -4.617 25.147 1.00 0.00 C +ATOM 3816 HG2 GLN A 244 0.252 -4.941 24.513 1.00 0.00 H +ATOM 3817 HG3 GLN A 244 1.246 -3.563 24.943 1.00 0.00 H +ATOM 3818 CD GLN A 244 2.341 -5.387 24.778 1.00 0.00 C +ATOM 3819 OE1 GLN A 244 3.404 -5.185 25.362 1.00 0.00 O +ATOM 3820 NE2 GLN A 244 2.219 -6.290 23.819 1.00 0.00 N +ATOM 3821 HE21 GLN A 244 1.330 -6.408 23.364 1.00 0.00 H +ATOM 3822 HE22 GLN A 244 3.013 -6.851 23.553 1.00 0.00 H +ATOM 3823 C GLN A 244 0.273 -6.335 28.549 1.00 0.00 C +ATOM 3824 O GLN A 244 -0.874 -6.604 28.905 1.00 0.00 O +ATOM 3825 N PRO A 245 1.262 -6.156 29.440 1.00 0.00 N +ATOM 3826 CD PRO A 245 2.701 -6.013 29.165 1.00 0.00 C +ATOM 3827 HD2 PRO A 245 2.954 -4.963 29.011 1.00 0.00 H +ATOM 3828 HD3 PRO A 245 3.040 -6.625 28.330 1.00 0.00 H +ATOM 3829 CG PRO A 245 3.312 -6.529 30.446 1.00 0.00 C +ATOM 3830 HG2 PRO A 245 4.335 -6.174 30.572 1.00 0.00 H +ATOM 3831 HG3 PRO A 245 3.274 -7.620 30.474 1.00 0.00 H +ATOM 3832 CB PRO A 245 2.389 -5.943 31.481 1.00 0.00 C +ATOM 3833 HB2 PRO A 245 2.579 -4.872 31.573 1.00 0.00 H +ATOM 3834 HB3 PRO A 245 2.508 -6.432 32.448 1.00 0.00 H +ATOM 3835 CA PRO A 245 1.010 -6.214 30.886 1.00 0.00 C +ATOM 3836 HA PRO A 245 0.677 -7.217 31.157 1.00 0.00 H +ATOM 3837 C PRO A 245 0.003 -5.163 31.332 1.00 0.00 C +ATOM 3838 O PRO A 245 0.142 -3.982 31.014 1.00 0.00 O +ATOM 3839 N LEU A 246 -0.998 -5.597 32.091 1.00 0.00 N +ATOM 3840 H LEU A 246 -1.073 -6.579 32.314 1.00 0.00 H +ATOM 3841 CA LEU A 246 -2.030 -4.692 32.580 1.00 0.00 C +ATOM 3842 HA LEU A 246 -2.475 -4.218 31.706 1.00 0.00 H +ATOM 3843 CB LEU A 246 -3.122 -5.487 33.307 1.00 0.00 C +ATOM 3844 HB2 LEU A 246 -3.369 -6.351 32.686 1.00 0.00 H +ATOM 3845 HB3 LEU A 246 -2.692 -5.874 34.232 1.00 0.00 H +ATOM 3846 CG LEU A 246 -4.439 -4.778 33.648 1.00 0.00 C +ATOM 3847 HG LEU A 246 -4.224 -3.933 34.300 1.00 0.00 H +ATOM 3848 CD1 LEU A 246 -5.136 -4.270 32.400 1.00 0.00 C +ATOM 3849 HD11 LEU A 246 -6.095 -3.829 32.670 1.00 0.00 H +ATOM 3850 HD12 LEU A 246 -4.538 -3.496 31.921 1.00 0.00 H +ATOM 3851 HD13 LEU A 246 -5.303 -5.088 31.698 1.00 0.00 H +ATOM 3852 CD2 LEU A 246 -5.347 -5.744 34.392 1.00 0.00 C +ATOM 3853 HD21 LEU A 246 -6.275 -5.243 34.670 1.00 0.00 H +ATOM 3854 HD22 LEU A 246 -5.584 -6.604 33.764 1.00 0.00 H +ATOM 3855 HD23 LEU A 246 -4.858 -6.089 35.303 1.00 0.00 H +ATOM 3856 C LEU A 246 -1.463 -3.593 33.487 1.00 0.00 C +ATOM 3857 O LEU A 246 -1.963 -2.469 33.494 1.00 0.00 O +ATOM 3858 N LYS A 247 -0.400 -3.915 34.222 1.00 0.00 N +ATOM 3859 H LYS A 247 -0.028 -4.852 34.172 1.00 0.00 H +ATOM 3860 CA LYS A 247 0.238 -2.964 35.140 1.00 0.00 C +ATOM 3861 HA LYS A 247 1.004 -3.500 35.702 1.00 0.00 H +ATOM 3862 CB LYS A 247 0.936 -1.837 34.363 1.00 0.00 C +ATOM 3863 HB2 LYS A 247 0.231 -1.268 33.757 1.00 0.00 H +ATOM 3864 HB3 LYS A 247 1.386 -1.155 35.086 1.00 0.00 H +ATOM 3865 CG LYS A 247 2.080 -2.330 33.487 1.00 0.00 C +ATOM 3866 HG2 LYS A 247 2.645 -3.079 34.043 1.00 0.00 H +ATOM 3867 HG3 LYS A 247 1.686 -2.792 32.586 1.00 0.00 H +ATOM 3868 CD LYS A 247 3.024 -1.212 33.113 1.00 0.00 C +ATOM 3869 HD2 LYS A 247 2.427 -0.665 32.404 1.00 0.00 H +ATOM 3870 HD3 LYS A 247 3.313 -0.625 33.984 1.00 0.00 H +ATOM 3871 CE LYS A 247 4.245 -1.758 32.394 1.00 0.00 C +ATOM 3872 HE2 LYS A 247 4.693 -2.533 33.017 1.00 0.00 H +ATOM 3873 HE3 LYS A 247 3.938 -2.201 31.445 1.00 0.00 H +ATOM 3874 NZ LYS A 247 5.266 -0.703 32.147 1.00 0.00 N +ATOM 3875 HZ1 LYS A 247 5.488 -0.216 33.008 1.00 0.00 H +ATOM 3876 HZ2 LYS A 247 6.108 -1.103 31.762 1.00 0.00 H +ATOM 3877 HZ3 LYS A 247 4.901 -0.021 31.496 1.00 0.00 H +ATOM 3878 C LYS A 247 -0.751 -2.407 36.178 1.00 0.00 C +ATOM 3879 O LYS A 247 -1.557 -3.162 36.731 1.00 0.00 O +ATOM 3880 N ASN A 248 -0.691 -1.110 36.462 1.00 0.00 N +ATOM 3881 H ASN A 248 -0.017 -0.511 36.009 1.00 0.00 H +ATOM 3882 CA ASN A 248 -1.605 -0.530 37.444 1.00 0.00 C +ATOM 3883 HA ASN A 248 -1.881 -1.293 38.174 1.00 0.00 H +ATOM 3884 CB ASN A 248 -0.936 0.605 38.230 1.00 0.00 C +ATOM 3885 HB2 ASN A 248 -0.167 1.082 37.620 1.00 0.00 H +ATOM 3886 HB3 ASN A 248 -1.645 1.381 38.515 1.00 0.00 H +ATOM 3887 CG ASN A 248 -0.325 0.124 39.542 1.00 0.00 C +ATOM 3888 OD1 ASN A 248 0.872 -0.170 39.616 1.00 0.00 O +ATOM 3889 ND2 ASN A 248 -1.149 0.037 40.584 1.00 0.00 N +ATOM 3890 HD21 ASN A 248 -0.788 -0.288 41.469 1.00 0.00 H +ATOM 3891 HD22 ASN A 248 -2.116 0.306 40.486 1.00 0.00 H +ATOM 3892 C ASN A 248 -2.903 -0.056 36.814 1.00 0.00 C +ATOM 3893 O ASN A 248 -3.204 1.148 36.805 1.00 0.00 O +ATOM 3894 N ARG A 249 -3.665 -1.008 36.283 1.00 0.00 N +ATOM 3895 H ARG A 249 -3.363 -1.973 36.323 1.00 0.00 H +ATOM 3896 CA ARG A 249 -4.937 -0.710 35.638 1.00 0.00 C +ATOM 3897 HA ARG A 249 -5.291 0.269 35.965 1.00 0.00 H +ATOM 3898 CB ARG A 249 -4.780 -0.669 34.113 1.00 0.00 C +ATOM 3899 HB2 ARG A 249 -4.278 -1.577 33.789 1.00 0.00 H +ATOM 3900 HB3 ARG A 249 -5.775 -0.673 33.664 1.00 0.00 H +ATOM 3901 CG ARG A 249 -4.056 0.565 33.598 1.00 0.00 C +ATOM 3902 HG2 ARG A 249 -4.631 1.454 33.859 1.00 0.00 H +ATOM 3903 HG3 ARG A 249 -3.070 0.638 34.057 1.00 0.00 H +ATOM 3904 CD ARG A 249 -3.882 0.509 32.094 1.00 0.00 C +ATOM 3905 HD2 ARG A 249 -4.866 0.383 31.643 1.00 0.00 H +ATOM 3906 HD3 ARG A 249 -3.452 1.450 31.755 1.00 0.00 H +ATOM 3907 NE ARG A 249 -3.019 -0.599 31.681 1.00 0.00 N +ATOM 3908 HE ARG A 249 -2.513 -1.081 32.410 1.00 0.00 H +ATOM 3909 CZ ARG A 249 -2.817 -0.973 30.419 1.00 0.00 C +ATOM 3910 NH1 ARG A 249 -3.421 -0.339 29.417 1.00 0.00 N +ATOM 3911 HH11 ARG A 249 -4.045 0.430 29.618 1.00 0.00 H +ATOM 3912 HH12 ARG A 249 -3.235 -0.622 28.467 1.00 0.00 H +ATOM 3913 NH2 ARG A 249 -1.976 -1.961 30.158 1.00 0.00 N +ATOM 3914 HH21 ARG A 249 -1.475 -2.414 30.910 1.00 0.00 H +ATOM 3915 HH22 ARG A 249 -1.804 -2.242 29.203 1.00 0.00 H +ATOM 3916 C ARG A 249 -6.009 -1.720 36.018 1.00 0.00 C +ATOM 3917 O ARG A 249 -5.727 -2.895 36.244 1.00 0.00 O +ATOM 3918 N GLN A 250 -7.241 -1.237 36.112 1.00 0.00 N +ATOM 3919 H GLN A 250 -7.413 -0.262 35.916 1.00 0.00 H +ATOM 3920 CA GLN A 250 -8.374 -2.075 36.451 1.00 0.00 C +ATOM 3921 HA GLN A 250 -8.056 -3.098 36.658 1.00 0.00 H +ATOM 3922 CB GLN A 250 -9.100 -1.533 37.688 1.00 0.00 C +ATOM 3923 HB2 GLN A 250 -8.369 -1.407 38.488 1.00 0.00 H +ATOM 3924 HB3 GLN A 250 -9.520 -0.552 37.458 1.00 0.00 H +ATOM 3925 CG GLN A 250 -10.208 -2.447 38.202 1.00 0.00 C +ATOM 3926 HG2 GLN A 250 -10.967 -2.576 37.430 1.00 0.00 H +ATOM 3927 HG3 GLN A 250 -9.784 -3.429 38.421 1.00 0.00 H +ATOM 3928 CD GLN A 250 -10.893 -1.893 39.439 1.00 0.00 C +ATOM 3929 OE1 GLN A 250 -11.554 -0.853 39.385 1.00 0.00 O +ATOM 3930 NE2 GLN A 250 -10.745 -2.589 40.563 1.00 0.00 N +ATOM 3931 HE21 GLN A 250 -11.149 -2.241 41.419 1.00 0.00 H +ATOM 3932 HE22 GLN A 250 -10.200 -3.439 40.562 1.00 0.00 H +ATOM 3933 C GLN A 250 -9.318 -2.072 35.265 1.00 0.00 C +ATOM 3934 O GLN A 250 -9.512 -1.040 34.622 1.00 0.00 O +ATOM 3935 N ILE A 251 -9.832 -3.246 34.929 1.00 0.00 N +ATOM 3936 H ILE A 251 -9.610 -4.071 35.468 1.00 0.00 H +ATOM 3937 CA ILE A 251 -10.773 -3.380 33.828 1.00 0.00 C +ATOM 3938 HA ILE A 251 -10.685 -2.537 33.141 1.00 0.00 H +ATOM 3939 CB ILE A 251 -10.549 -4.690 33.019 1.00 0.00 C +ATOM 3940 HB ILE A 251 -10.627 -5.545 33.694 1.00 0.00 H +ATOM 3941 CG2 ILE A 251 -11.619 -4.831 31.934 1.00 0.00 C +ATOM 3942 HG21 ILE A 251 -11.476 -5.749 31.365 1.00 0.00 H +ATOM 3943 HG22 ILE A 251 -12.613 -4.892 32.377 1.00 0.00 H +ATOM 3944 HG23 ILE A 251 -11.582 -3.978 31.255 1.00 0.00 H +ATOM 3945 CG1 ILE A 251 -9.145 -4.686 32.388 1.00 0.00 C +ATOM 3946 HG12 ILE A 251 -9.012 -3.796 31.774 1.00 0.00 H +ATOM 3947 HG13 ILE A 251 -8.409 -4.649 33.192 1.00 0.00 H +ATOM 3948 CD1 ILE A 251 -8.823 -5.908 31.548 1.00 0.00 C +ATOM 3949 HD11 ILE A 251 -7.744 -5.992 31.413 1.00 0.00 H +ATOM 3950 HD12 ILE A 251 -9.185 -6.812 32.039 1.00 0.00 H +ATOM 3951 HD13 ILE A 251 -9.282 -5.807 30.568 1.00 0.00 H +ATOM 3952 C ILE A 251 -12.161 -3.386 34.452 1.00 0.00 C +ATOM 3953 O ILE A 251 -12.443 -4.166 35.359 1.00 0.00 O +ATOM 3954 N LYS A 252 -12.998 -2.460 34.016 1.00 0.00 N +ATOM 3955 H LYS A 252 -12.715 -1.828 33.278 1.00 0.00 H +ATOM 3956 CA LYS A 252 -14.353 -2.368 34.528 1.00 0.00 C +ATOM 3957 HA LYS A 252 -14.428 -2.903 35.471 1.00 0.00 H +ATOM 3958 CB LYS A 252 -14.695 -0.904 34.800 1.00 0.00 C +ATOM 3959 HB2 LYS A 252 -14.664 -0.352 33.860 1.00 0.00 H +ATOM 3960 HB3 LYS A 252 -15.713 -0.853 35.191 1.00 0.00 H +ATOM 3961 CG LYS A 252 -13.756 -0.247 35.786 1.00 0.00 C +ATOM 3962 HG2 LYS A 252 -13.828 -0.809 36.717 1.00 0.00 H +ATOM 3963 HG3 LYS A 252 -12.726 -0.300 35.430 1.00 0.00 H +ATOM 3964 CD LYS A 252 -14.107 1.210 35.999 1.00 0.00 C +ATOM 3965 HD2 LYS A 252 -13.851 1.784 35.107 1.00 0.00 H +ATOM 3966 HD3 LYS A 252 -15.178 1.307 36.175 1.00 0.00 H +ATOM 3967 CE LYS A 252 -13.358 1.778 37.199 1.00 0.00 C +ATOM 3968 HE2 LYS A 252 -12.287 1.756 36.993 1.00 0.00 H +ATOM 3969 HE3 LYS A 252 -13.665 2.815 37.344 1.00 0.00 H +ATOM 3970 NZ LYS A 252 -13.636 1.001 38.454 1.00 0.00 N +ATOM 3971 HZ1 LYS A 252 -13.324 0.046 38.342 1.00 0.00 H +ATOM 3972 HZ2 LYS A 252 -13.146 1.422 39.231 1.00 0.00 H +ATOM 3973 HZ3 LYS A 252 -14.632 1.016 38.634 1.00 0.00 H +ATOM 3974 C LYS A 252 -15.346 -2.979 33.536 1.00 0.00 C +ATOM 3975 O LYS A 252 -15.159 -2.898 32.323 1.00 0.00 O +ATOM 3976 N ALA A 253 -16.384 -3.614 34.057 1.00 0.00 N +ATOM 3977 H ALA A 253 -16.508 -3.648 35.058 1.00 0.00 H +ATOM 3978 CA ALA A 253 -17.401 -4.224 33.218 1.00 0.00 C +ATOM 3979 HA ALA A 253 -17.142 -4.147 32.163 1.00 0.00 H +ATOM 3980 CB ALA A 253 -17.532 -5.701 33.546 1.00 0.00 C +ATOM 3981 HB1 ALA A 253 -18.258 -6.160 32.874 1.00 0.00 H +ATOM 3982 HB2 ALA A 253 -16.573 -6.201 33.427 1.00 0.00 H +ATOM 3983 HB3 ALA A 253 -17.873 -5.831 34.574 1.00 0.00 H +ATOM 3984 C ALA A 253 -18.730 -3.501 33.445 1.00 0.00 C +ATOM 3985 O ALA A 253 -19.035 -3.070 34.565 1.00 0.00 O +ATOM 3986 N SER A 254 -19.503 -3.339 32.376 1.00 0.00 N +ATOM 3987 H SER A 254 -19.209 -3.693 31.476 1.00 0.00 H +ATOM 3988 CA SER A 254 -20.802 -2.676 32.464 1.00 0.00 C +ATOM 3989 HA SER A 254 -20.761 -1.865 33.192 1.00 0.00 H +ATOM 3990 CB SER A 254 -21.207 -2.097 31.097 1.00 0.00 C +ATOM 3991 HB2 SER A 254 -22.116 -1.505 31.205 1.00 0.00 H +ATOM 3992 HB3 SER A 254 -20.408 -1.447 30.743 1.00 0.00 H +ATOM 3993 OG SER A 254 -21.431 -3.127 30.136 1.00 0.00 O +ATOM 3994 HG SER A 254 -22.240 -3.589 30.378 1.00 0.00 H +ATOM 3995 C SER A 254 -21.859 -3.685 32.899 1.00 0.00 C +ATOM 3996 O SER A 254 -23.040 -3.366 32.927 1.00 0.00 O +ATOM 3997 N PHE A 255 -21.424 -4.904 33.211 1.00 0.00 N +ATOM 3998 H PHE A 255 -20.437 -5.110 33.188 1.00 0.00 H +ATOM 3999 CA PHE A 255 -22.319 -5.984 33.604 1.00 0.00 C +ATOM 4000 HA PHE A 255 -23.238 -5.568 34.018 1.00 0.00 H +ATOM 4001 CB PHE A 255 -22.676 -6.822 32.365 1.00 0.00 C +ATOM 4002 HB2 PHE A 255 -23.381 -7.629 32.574 1.00 0.00 H +ATOM 4003 HB3 PHE A 255 -23.208 -6.165 31.674 1.00 0.00 H +ATOM 4004 CG PHE A 255 -21.473 -7.359 31.633 1.00 0.00 C +ATOM 4005 CD1 PHE A 255 -20.751 -6.545 30.761 1.00 0.00 C +ATOM 4006 HD1 PHE A 255 -21.090 -5.546 30.559 1.00 0.00 H +ATOM 4007 CE1 PHE A 255 -19.584 -7.005 30.149 1.00 0.00 C +ATOM 4008 HE1 PHE A 255 -19.045 -6.370 29.464 1.00 0.00 H +ATOM 4009 CZ PHE A 255 -19.126 -8.293 30.402 1.00 0.00 C +ATOM 4010 HZ PHE A 255 -18.238 -8.655 29.916 1.00 0.00 H +ATOM 4011 CE2 PHE A 255 -19.840 -9.120 31.264 1.00 0.00 C +ATOM 4012 HE2 PHE A 255 -19.490 -10.121 31.468 1.00 0.00 H +ATOM 4013 CD2 PHE A 255 -21.012 -8.650 31.875 1.00 0.00 C +ATOM 4014 HD2 PHE A 255 -21.544 -9.288 32.566 1.00 0.00 H +ATOM 4015 C PHE A 255 -21.904 -6.943 34.449 1.00 0.00 C +ATOM 4016 O PHE A 255 -20.711 -6.874 34.751 1.00 0.00 O +ATOM 4017 OXT PHE A 255 -22.681 -7.814 34.834 1.00 0.00 O +TER +HETATM 4018 ZN ZN1 A 256 -6.666 -1.692 15.446 1.00 0.00 ZN +HETATM 4019 C1 MS1 A 257 -5.267 2.011 15.709 1.00 0.00 C +HETATM 4020 C2 MS1 A 257 -4.551 1.523 14.598 1.00 0.00 C +HETATM 4021 C3 MS1 A 257 -4.085 2.433 13.654 1.00 0.00 C +HETATM 4022 C4 MS1 A 257 -4.327 3.804 13.810 1.00 0.00 C +HETATM 4023 C4A MS1 A 257 -5.037 4.365 14.897 1.00 0.00 C +HETATM 4024 C5 MS1 A 257 -5.294 5.766 15.074 1.00 0.00 C +HETATM 4025 C6 MS1 A 257 -6.016 6.186 16.207 1.00 0.00 C +HETATM 4026 C7 MS1 A 257 -6.491 5.276 17.166 1.00 0.00 C +HETATM 4027 C8 MS1 A 257 -6.233 3.905 16.983 1.00 0.00 C +HETATM 4028 C8A MS1 A 257 -5.513 3.424 15.865 1.00 0.00 C +HETATM 4029 N MS1 A 257 -4.782 6.764 14.034 1.00 0.00 N +HETATM 4030 CM1 MS1 A 257 -3.576 6.860 14.110 1.00 0.00 C +HETATM 4031 CM2 MS1 A 257 -5.469 6.622 12.900 1.00 0.00 C +HETATM 4032 S MS1 A 257 -5.860 0.929 16.897 1.00 0.00 S +HETATM 4033 O1S MS1 A 257 -7.349 1.047 16.967 1.00 0.00 O +HETATM 4034 O2S MS1 A 257 -5.251 1.273 18.220 1.00 0.00 O +HETATM 4035 N3S MS1 A 257 -5.486 -0.470 16.524 1.00 0.00 N +HETATM 4036 HN31 MS1 A 257 -5.040 -0.618 15.804 1.00 0.00 H +HETATM 4037 HM23 MS1 A 257 -5.355 5.720 12.563 1.00 0.00 H +HETATM 4038 HM22 MS1 A 257 -6.410 6.787 13.069 1.00 0.00 H +HETATM 4039 HM21 MS1 A 257 -5.143 7.256 12.242 1.00 0.00 H +HETATM 4040 HM13 MS1 A 257 -3.331 7.169 14.996 1.00 0.00 H +HETATM 4041 HM12 MS1 A 257 -3.171 5.994 13.947 1.00 0.00 H +HETATM 4042 HM11 MS1 A 257 -3.259 7.494 13.448 1.00 0.00 H +HETATM 4043 H8 MS1 A 257 -6.558 3.272 17.642 1.00 0.00 H +HETATM 4044 H7 MS1 A 257 -6.987 5.587 17.939 1.00 0.00 H +HETATM 4045 H6 MS1 A 257 -6.191 7.132 16.329 1.00 0.00 H +HETATM 4046 H4 MS1 A 257 -3.986 4.406 13.130 1.00 0.00 H +HETATM 4047 H3 MS1 A 257 -3.589 2.116 12.883 1.00 0.00 H +HETATM 4048 H2 MS1 A 257 -4.386 0.573 14.493 1.00 0.00 H +END diff --git a/examples/parmfit/ZINC_work/ZN1.mol2 b/examples/parmfit/ZINC_work/ZN1.mol2 new file mode 100644 index 00000000..163105db --- /dev/null +++ b/examples/parmfit/ZINC_work/ZN1.mol2 @@ -0,0 +1,12 @@ +@MOLECULE +ZN1 + 1 0 1 0 0 +SMALL +USER_CHARGES + + +@ATOM + 1 ZN -6.7421 -1.5456 15.5613 M1 1 ZN1 0.170101 +@BOND +@SUBSTRUCTURE + 1 ZN1 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/parmfit/toluene_ff.mol2 b/examples/parmfit/toluene_ff.mol2 new file mode 100644 index 00000000..e54d5849 --- /dev/null +++ b/examples/parmfit/toluene_ff.mol2 @@ -0,0 +1,41 @@ +@MOLECULE +TOLUENE + 15 15 1 0 0 +SMALL +abcg2 + + +@ATOM + 1 C7 0.0000 1.5200 0.0000 c3 1 TOL -0.053800 + 2 C1 0.0000 0.0000 0.0000 ca 1 TOL -0.077300 + 3 C2 1.2090 -0.6980 0.0000 ca 1 TOL -0.113000 + 4 C3 1.2090 -2.0920 0.0000 ca 1 TOL -0.108500 + 5 C4 0.0000 -2.7900 0.0000 ca 1 TOL -0.117000 + 6 C5 -1.2090 -2.0920 0.0000 ca 1 TOL -0.108500 + 7 C6 -1.2090 -0.6980 0.0000 ca 1 TOL -0.113000 + 8 H71 1.0270 1.8830 0.0000 hc 1 TOL 0.043367 + 9 H72 -0.5130 1.8830 0.8890 hc 1 TOL 0.043367 + 10 H73 -0.5130 1.8830 -0.8890 hc 1 TOL 0.043367 + 11 H2 2.1470 -0.1560 0.0000 ha 1 TOL 0.112000 + 12 H3 2.1470 -2.6340 0.0000 ha 1 TOL 0.112000 + 13 H4 0.0000 -3.8730 0.0000 ha 1 TOL 0.112000 + 14 H5 -2.1470 -2.6340 0.0000 ha 1 TOL 0.112000 + 15 H6 -2.1470 -0.1560 0.0000 ha 1 TOL 0.112000 +@BOND + 1 1 2 1 + 2 1 8 1 + 3 1 9 1 + 4 1 10 1 + 5 2 3 ar + 6 3 4 ar + 7 4 5 ar + 8 5 6 ar + 9 6 7 ar + 10 7 2 ar + 11 3 11 1 + 12 4 12 1 + 13 5 13 1 + 14 6 14 1 + 15 7 15 1 +@SUBSTRUCTURE + 1 TOL 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/ts/dmf/inp1.inp b/examples/ts/dmf/inp1.inp new file mode 100644 index 00000000..5e937f59 --- /dev/null +++ b/examples/ts/dmf/inp1.inp @@ -0,0 +1,10 @@ +#model=ANI-1xnr +#ts(method=dmf,refine=prfo) +#device=gpu0 + +XYZ react.xyz + +XYZ prod.xyz + + + diff --git a/examples/ts/dmf/inp1.out b/examples/ts/dmf/inp1.out new file mode 100644 index 00000000..76f7f59c --- /dev/null +++ b/examples/ts/dmf/inp1.out @@ -0,0 +1,246 @@ + +********************************************************************** +* * +* M A P L E * +* * +* MAchine-learning Potential for Landscape Exploration * +* * +* * +* © 2025 University of Pittsburgh. All rights reserved. * +* Licensed under CC BY 4.0 for academic use. * +* * +* Principal Developer: Xujian Wang * +* * +********************************************************************** + + +Parsing # commands... +Global parameter: model = ANI-1xnr +Task set to 'ts' +Global parameter: device = gpu0 +Parsed configuration: +---------------------------------------- +Task: ts +model : ani-1xnr +method : dmf +refine : prfo +device : gpu0 + + Coordinates +********************************************************************** + +Group 1 (from file: react.xyz) +-------------------- +1 C 0.826066 0.550860 -0.126179 +2 H 0.455445 1.241751 -0.878432 +3 O 0.568075 1.024651 1.118743 +4 C 1.441110 -0.587360 -0.436361 +5 H 0.909909 0.393232 1.766632 +6 H 1.591683 -0.859293 -1.474189 +7 H 1.808953 -1.273475 0.323724 + +Group 2 (from file: prod.xyz) +-------------------- +1 C 0.964601 0.915184 0.079478 +2 H 1.213995 1.461369 -0.856381 +3 O 0.558938 1.513833 1.046148 +4 C 1.173339 -0.574112 0.026877 +5 H 0.895519 -1.026143 0.981199 +6 H 0.571803 -1.005747 -0.781942 +7 H 2.223047 -0.794017 -0.201441 + +====================================================================== +Direct MaxFlux (DMF) transition-state search +====================================================================== +Input structures : 2 (2 endpoints + 0 intermediate guess) +beta : 10.0000 1/eV +movable points : 10 (total eval points = 12) +B-spline : nsegs=6, degree=3 +backend : numpy +update_teval : False +initial path : fbenm +ipopt output : False +mass weighted : False +convergence : tight + +Generating initial DMF path with FB-ENM... +FB-ENM initial path completed. + +Fixed endpoints: + Reactant E = -29.67961367 Eh + Product E = -29.70969722 Eh + dE(P-R) = -18.8777 kcal/mol + +Solving the direct MaxFlux variational problem (IPOPT)... + +IPOPT status : 0 (Algorithm terminated successfully at a locally optimal point, satisfying the convergence tolerances (can be specified by options).) +objective : 2.47029325 eV (internal soft-max barrier estimate) +IPOPT log : disabled + +--------------------------------------------------------------- +Starting DMF TS refinement with PRFO from t_max guess +--------------------------------------------------------------- + +Starting Transition State Search (TS) with RS-PRFO... +Hessian recalc interval: 1; update method: bofill +Trust radius adaptation: eta_shrink=0.75, eta_expand=1.75 +Convergence thresholds: f_max=0.002850, f_rms=0.001900, dp_max=0.003150, dp_rms=0.002100 + +---------------------------------------------------------------------- + Iteration: 1 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.1977 0.7258 -0.1955 +1 H -0.3801 1.5217 -0.9330 +2 O -0.5442 0.8867 1.0981 +3 C 0.2838 -0.6093 -0.2542 +4 H -0.2839 -0.3238 1.0141 +5 H -0.0024 -1.3518 -1.0111 +6 H 1.2442 -0.7679 0.2590 + + +Energy: -29.607340 Convergence criteria Is converged +Maximum Force: 0.003339 0.002850 No +RMS Force: 0.001506 0.001900 Yes +Maximum Displacement: 0.087461 0.003150 No +RMS Displacement: 0.026851 0.002100 No + +Model change: -7.462980e-04 Actual change: -7.249117e-04 rho: 0.971 +Trust radius (MW): 0.200000 Step norm (MW): 0.198129 On boundary: False + +---------------------------------------------------------------------- + Iteration: 2 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.1926 0.7243 -0.2129 +1 H -0.3708 1.5223 -0.9463 +2 O -0.5407 0.8791 1.0796 +3 C 0.2888 -0.6127 -0.2716 +4 H -0.2729 -0.3309 0.9961 +5 H -0.0089 -1.3573 -1.0211 +6 H 1.2534 -0.7708 0.2308 + + +Energy: -29.607351 Convergence criteria Is converged +Maximum Force: 0.000078 0.002850 Yes +RMS Force: 0.000034 0.001900 Yes +Maximum Displacement: 0.028216 0.003150 No +RMS Displacement: 0.011741 0.002100 No + +Model change: -1.162991e-05 Actual change: -1.172721e-05 rho: 1.008 +Trust radius (MW): 0.200000 Step norm (MW): 0.128295 On boundary: False + +---------------------------------------------------------------------- + Iteration: 3 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.1926 0.7257 -0.2138 +1 H -0.3705 1.5241 -0.9469 +2 O -0.5413 0.8799 1.0786 +3 C 0.2896 -0.6110 -0.2729 +4 H -0.2726 -0.3298 0.9949 +5 H -0.0078 -1.3555 -1.0223 +6 H 1.2543 -0.7688 0.2294 + + +Energy: -29.607351 Convergence criteria Is converged +Maximum Force: 0.000001 0.002850 Yes +RMS Force: 0.000000 0.001900 Yes +Maximum Displacement: 0.001970 0.003150 Yes +RMS Displacement: 0.001172 0.002100 Yes + +Model change: -2.243056e-08 Actual change: -2.980232e-08 rho: 1.329 +Trust radius (MW): 0.012500 Step norm (MW): 0.012183 On boundary: False + + +---------------------------------------------------------------------- + Normal Termination + + +--------------------------------------------------------------- + DMF PATH SUMMARY +--------------------------------------------------------------- +Energies in Eh (dE vs reactant in kcal/mol). + +Point t_eval E(Eh) dE(kcal/mol) + 0 0.0000 -29.679614 -0.000 + 1 0.0909 -29.670966 5.427 + 2 0.1818 -29.651101 17.892 + 3 0.2727 -29.635891 27.436 + 4 0.3636 -29.639092 25.428 + 5 0.4545 -29.617622 38.901 + 6 0.5455 -29.617212 39.158 <= tmax / TS guess + 7 0.6364 -29.657368 13.959 + 8 0.7273 -29.639227 25.343 + 9 0.8182 -29.638467 25.820 + 10 0.9091 -29.687428 -4.903 + 11 1.0000 -29.709697 -18.878 + +--------------------------------------------------------------- + DMF TMAX / TS GUESS (highest point of path) +--------------------------------------------------------------- +t_max .... 0.5004 +E(t_max) .... -29.60661476 Eh +Forward barrier (t_max - R) .... 45.808 kcal/mol +Reverse barrier (t_max - P) .... 64.685 kcal/mol +max|F| at t_max guess .... 0.026010 Eh/Angstrom + +t_max / TS guess XYZ (Angstrom): +C -0.222913 0.715731 -0.188995 +H -0.467584 1.477644 -0.933132 +O -0.516802 0.901685 1.091475 +C 0.282634 -0.612234 -0.253784 +H -0.315864 -0.357927 1.008859 +H 0.016595 -1.357847 -1.010137 +H 1.223935 -0.767050 0.285714 + +--------------------------------------------------------------- + DMF-PRFO REFINEMENT +--------------------------------------------------------------- +Energy (refined TS) .... -29.60735143 Eh +max|F| (refined TS) .... 0.000001 Eh/Angstrom +RMS |F| (refined TS) .... 0.000000 Eh/Angstrom + +----------------------------------------- + REFINED TS STRUCTURE (ANGSTROEM) +----------------------------------------- +C -0.192551 0.725749 -0.213827 +H -0.370525 1.524075 -0.946889 +O -0.541272 0.879891 1.078607 +C 0.289593 -0.610952 -0.272856 +H -0.272594 -0.329822 0.994899 +H -0.007820 -1.355506 -1.022299 +H 1.254280 -0.768838 0.229381 + +Wrote DMF MEP to : /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/ts/dmf/inp1_dmf_mep.xyz +Wrote DMF t_max to : /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/ts/dmf/inp1_dmf_tmax.xyz +Wrote t_max trajectory to : /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/ts/dmf/inp1_dmf_tmax_traj.xyz +Wrote refined TS structure to: /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/ts/dmf/inp1_dmf_refine_prfo_ts.xyz + + + +Program started: 2026-07-07 00:20:19 + +====================================================================== + TIMING SUMMARY +====================================================================== +Input Reading....................................... 1.133 s ( 5.5 %) + Settings Parsing.................................... 1.129 s ( 99.7 %) + Coordinate Section Parsing.......................... 0.003 s ( 0.3 %) + Post-Processing Expansion........................... 0.000 s ( 0.0 %) +MLP Initialization.................................. 0.219 s ( 1.1 %) +Job Dispatching..................................... 19.285 s ( 93.4 %) + Transition State Optimization....................... 19.285 s ( 100.0 %) +====================================================================== +Total wall time: 20.638 s +Total CPU time: 23.618 s +====================================================================== + +Program ended: 2026-07-07 00:20:39 +TOTAL RUN TIME: 0 days 0 hours 0 minutes 20 seconds 638 msec diff --git a/examples/ts/dmf/inp1_dmf_mep.xyz b/examples/ts/dmf/inp1_dmf_mep.xyz new file mode 100644 index 00000000..5b31311b --- /dev/null +++ b/examples/ts/dmf/inp1_dmf_mep.xyz @@ -0,0 +1,108 @@ +7 +Image 0 Energy = -29.67961370 +C -0.2598259114 0.4808079854 -0.1681707189 +H -0.6304470545 1.1716989377 -0.9204230268 +O -0.5178163446 0.9545990372 1.0767522247 +C 0.3552182056 -0.6574127831 -0.4783526332 +H -0.1759825156 0.3231793443 1.7246408121 +H 0.5057918168 -0.9293453754 -1.5161798492 +H 0.7230618037 -1.3435271460 0.2817331914 +7 +Image 1 Energy = -29.67096584 +C -0.2400350203 0.5029441939 -0.2107582448 +H -0.5905297837 1.2660611031 -0.9754514409 +O -0.5135137256 0.8853699951 1.1076465306 +C 0.3471176398 -0.6258722745 -0.4522468528 +H -0.2217213303 0.2108963812 1.6637007870 +H 0.3844849162 -1.0282714380 -1.4193642054 +H 0.8341973038 -1.2111279607 0.2864734263 +7 +Image 2 Energy = -29.65110103 +C -0.2241128107 0.5335861160 -0.2558529020 +H -0.5306402316 1.3387763031 -1.0258483394 +O -0.5219036586 0.8101112369 1.1401908939 +C 0.3367291002 -0.6006369970 -0.4491232339 +H -0.2753685543 0.1156186441 1.6220718986 +H 0.2462002995 -1.1169366997 -1.3240194015 +H 0.9690958556 -1.0805186034 0.2925810843 +7 +Image 3 Energy = -29.63589107 +C -0.2139558128 0.5793290267 -0.2624638567 +H -0.4770193160 1.4027977079 -1.0043990593 +O -0.5386756155 0.7603920224 1.1406884589 +C 0.3308172703 -0.5968949239 -0.4371036184 +H -0.3254792861 0.0270070436 1.5012964513 +H 0.1286912471 -1.2269805235 -1.2239551673 +H 1.0956215129 -0.9456503531 0.2859367915 +7 +Image 4 Energy = -29.63909159 +C -0.2110294923 0.6334154744 -0.2435522351 +H -0.4470605631 1.4496945902 -0.9585451433 +O -0.5422476430 0.7649879983 1.1229851243 +C 0.3196215090 -0.6000784985 -0.3910177832 +H -0.3502472625 -0.0960841788 1.3148695962 +H 0.0519248262 -1.3178069680 -1.1214280040 +H 1.1790386257 -0.8341284176 0.2766884450 +7 +Image 5 Energy = -29.61762165 +C -0.2165766718 0.6887552282 -0.2111095912 +H -0.4514827673 1.4735140536 -0.9333012788 +O -0.5260467182 0.8392191845 1.1018243797 +C 0.2971430638 -0.6046363968 -0.3051382511 +H -0.3365644961 -0.2662410796 1.1048399437 +H 0.0202864267 -1.3576433415 -1.0348073807 +H 1.2132411628 -0.7729676485 0.2776921784 +7 +Image 6 Energy = -29.61721178 +C -0.2314311852 0.7408949711 -0.1632859006 +H -0.4910763473 1.4771298621 -0.9422013299 +O -0.5109778458 0.9773423281 1.0818117302 +C 0.2671391726 -0.6251357324 -0.2020629725 +H -0.2876279775 -0.4458464481 0.9301411003 +H 0.0177019631 -1.3457877904 -1.0033524573 +H 1.2362722200 -0.7785971904 0.2989498298 +7 +Image 7 Energy = -29.65736843 +C -0.2526388423 0.7863636474 -0.1033578952 +H -0.5285534889 1.4636737694 -0.9752162487 +O -0.5230299362 1.1532967594 1.0570530483 +C 0.2353015130 -0.6584691016 -0.0995245956 +H -0.2164447169 -0.6244997097 0.8209957747 +H 0.0170686308 -1.2951236495 -1.0183080000 +H 1.2682968406 -0.8252417154 0.3183579163 +7 +Image 8 Energy = -29.63922716 +C -0.2734813114 0.8221572413 -0.0414588182 +H -0.4940131114 1.4363290778 -1.0025218744 +O -0.5878829548 1.3221894539 1.0136527797 +C 0.2083540122 -0.6828509337 -0.0085505957 +H -0.1443590570 -0.8193850913 0.7770705186 +H -0.0152399373 -1.2294710130 -1.0236231501 +H 1.3066223597 -0.8489687351 0.2854311401 +7 +Image 9 Energy = -29.63846742 +C -0.2871089150 0.8419192090 0.0060112604 +H -0.3711559903 1.4047058689 -1.0066138825 +O -0.6960030047 1.4353279556 0.9566190190 +C 0.1922886214 -0.6849466664 0.0528946164 +H -0.0919003207 -1.0017634732 0.7934657410 +H -0.0809371318 -1.1729328279 -0.9924924238 +H 1.3348167410 -0.8223100660 0.1901156696 +7 +Image 10 Energy = -29.68742759 +C -0.2870633984 0.8382226338 0.0201559709 +H -0.1854342178 1.3820149504 -0.9802514362 +O -0.8129287122 1.4469821983 0.9041227809 +C 0.1910903028 -0.6598424380 0.0643242696 +H -0.0777518321 -1.1129633046 0.8604299611 +H -0.1588173161 -1.1475408084 -0.9224947430 +H 1.3309051738 -0.7468732315 0.0537131967 +7 +Image 11 Energy = -29.70969722 +C -0.2693499257 0.8110088608 -0.0088847497 +H -0.0035887708 1.3778155992 -0.9278238389 +O -0.8896434741 1.3439159399 0.8791695152 +C 0.1987376418 -0.6188262848 0.0195244280 +H -0.1133813572 -1.0976830990 0.9498597524 +H -0.2135723673 -1.1623844497 -0.8388963658 +H 1.2907982532 -0.6538465664 -0.0729487413 diff --git a/examples/ts/dmf/inp1_dmf_refine_prfo_ts.xyz b/examples/ts/dmf/inp1_dmf_refine_prfo_ts.xyz new file mode 100644 index 00000000..ce496f65 --- /dev/null +++ b/examples/ts/dmf/inp1_dmf_refine_prfo_ts.xyz @@ -0,0 +1,9 @@ +7 +Image 0 Energy = -29.60735143 +C -0.1925509432 0.7257491283 -0.2138272470 +H -0.3705254807 1.5240752259 -0.9468893670 +O -0.5412718595 0.8798908730 1.0786070366 +C 0.2895928957 -0.6109521708 -0.2728561920 +H -0.2725941795 -0.3298219244 0.9948991962 +H -0.0078201027 -1.3555056705 -1.0222985713 +H 1.2542802459 -0.7688378170 0.2293813821 diff --git a/examples/ts/dmf/inp1_dmf_tmax.xyz b/examples/ts/dmf/inp1_dmf_tmax.xyz new file mode 100644 index 00000000..8b90e828 --- /dev/null +++ b/examples/ts/dmf/inp1_dmf_tmax.xyz @@ -0,0 +1,9 @@ +7 +Image 0 Energy = -29.60661476 +C -0.2229130456 0.7157305279 -0.1889948835 +H -0.4675843700 1.4776436186 -0.9331315123 +O -0.5168024866 0.9016847210 1.0914752190 +C 0.2826343367 -0.6122343766 -0.2537839540 +H -0.3158644437 -0.3579267436 1.0088588508 +H 0.0165945536 -1.3578474171 -1.0101372238 +H 1.2239354556 -0.7670503302 0.2857135038 diff --git a/examples/ts/dmf/inp1_dmf_tmax_traj.xyz b/examples/ts/dmf/inp1_dmf_tmax_traj.xyz new file mode 100644 index 00000000..d4903b22 --- /dev/null +++ b/examples/ts/dmf/inp1_dmf_tmax_traj.xyz @@ -0,0 +1,333 @@ +7 +Image 0 +C -0.2517334696 0.6194772482 -0.1516418713 +H -0.4039663293 1.2547000111 -1.0225832768 +O -0.7144752070 1.1880754398 0.9681749104 +C 0.2330299000 -0.6232122848 -0.2785693481 +H -0.1058818495 -0.3046996805 1.4924880829 +H 0.1461513655 -1.1117195590 -1.2448142423 +H 1.0968755898 -1.0226211748 0.2369457451 +7 +Image 1 +C -0.2927239576 0.6960789913 -0.1395239999 +H -0.4025732773 1.2591661183 -1.0352593221 +O -0.6945866649 1.1589294009 0.9599590695 +C 0.2543392156 -0.6705106919 -0.2711818145 +H -0.1076526962 -0.3073999019 1.4846801736 +H 0.1405501312 -1.1142668276 -1.2481470254 +H 1.1026472493 -1.0219970891 0.2494729188 +7 +Image 2 +C -0.2890056960 0.6778998507 -0.1468860416 +H -0.4057460706 1.2719836090 -1.0508915644 +O -0.6906621417 1.1540265776 0.9749045281 +C 0.2410570545 -0.6498471703 -0.2656617769 +H -0.1077714754 -0.3075849726 1.4801259530 +H 0.1400138933 -1.1198649949 -1.2550989072 +H 1.1121144360 -1.0266128994 0.2635078089 +7 +Image 3 +C -0.2928600836 0.6740845010 -0.1612622108 +H -0.4038152546 1.2909261388 -1.0708298294 +O -0.6790992426 1.1360000984 0.9929878465 +C 0.2327568848 -0.6371415822 -0.2469222366 +H -0.1105813353 -0.3180189890 1.4545979968 +H 0.1287914199 -1.1291508040 -1.2457030174 +H 1.1248076114 -1.0166993631 0.2771314510 +7 +Image 4 +C -0.2973109436 0.6741644836 -0.1768532528 +H -0.3990970010 1.3177150118 -1.0933909443 +O -0.6589805190 1.1036530651 1.0132186443 +C 0.2220860028 -0.6282059570 -0.2256865739 +H -0.1207668535 -0.3319500723 1.4065366298 +H 0.1088602530 -1.1424094518 -1.2155626225 +H 1.1452090613 -0.9929670794 0.2917381194 +7 +Image 5 +C -0.2975355500 0.6731856096 -0.1887460146 +H -0.3926829142 1.3382601110 -1.1064639952 +O -0.6412013797 1.0725054732 1.0297642643 +C 0.2141192581 -0.6223473419 -0.2069444903 +H -0.1344298325 -0.3410583537 1.3551292979 +H 0.0884358345 -1.1552970357 -1.1820165512 +H 1.1632945838 -0.9652484627 0.2992774891 +7 +Image 6 +C -0.2991739834 0.6872821775 -0.1918379812 +H -0.3923943680 1.3481666231 -1.1057129491 +O -0.6225227518 1.0431440806 1.0335902272 +C 0.2129572555 -0.6267128719 -0.1931472264 +H -0.1468328164 -0.3431328245 1.3069910195 +H 0.0759918903 -1.1638652447 -1.1567504524 +H 1.1719747739 -0.9448819403 0.3068673624 +7 +Image 7 +C -0.2938534421 0.6950939039 -0.1923852471 +H -0.4068356232 1.3555294560 -1.0910465334 +O -0.5990026685 1.0194335779 1.0397469642 +C 0.2226886246 -0.6352463668 -0.1777478634 +H -0.1620092829 -0.3290687364 1.2462681246 +H 0.0772780875 -1.1722277568 -1.1396381052 +H 1.1617343046 -0.9335140779 0.3148026602 +7 +Image 8 +C -0.2790885481 0.6949319855 -0.1912720647 +H -0.4331077696 1.3656796725 -1.0666819214 +O -0.5632164728 0.9853338973 1.0535593527 +C 0.2279663492 -0.6399598996 -0.1679805257 +H -0.1886885487 -0.2975193576 1.1581918670 +H 0.0860412244 -1.1843145146 -1.1137423980 +H 1.1500937657 -0.9241517836 0.3279256901 +7 +Image 9 +C -0.2592037119 0.6831336171 -0.1897139381 +H -0.4549819000 1.3654552284 -1.0394400164 +O -0.5471813263 0.9818683801 1.0682355049 +C 0.2335559023 -0.6415209625 -0.1808196247 +H -0.2099963517 -0.2715363436 1.1061085779 +H 0.0964261527 -1.1940398278 -1.0983385193 +H 1.1413812349 -0.9233600917 0.3339680158 +7 +Image 10 +C -0.2458772924 0.6821532351 -0.1842196137 +H -0.4657788217 1.3647153755 -1.0217469498 +O -0.5395218312 0.9842833195 1.0714571966 +C 0.2353449403 -0.6335714087 -0.1879025105 +H -0.2294614153 -0.2639757351 1.0795440943 +H 0.0939347340 -1.2139361563 -1.0948775180 +H 1.1513596863 -0.9196686299 0.3377453010 +7 +Image 11 +C -0.2349840739 0.6911207577 -0.1853229867 +H -0.4735273733 1.3668042106 -1.0089783917 +O -0.5360488456 0.9918206055 1.0772605478 +C 0.2448474280 -0.6309182065 -0.1977921083 +H -0.2487744383 -0.2707115422 1.0673607346 +H 0.0857164095 -1.2355319978 -1.0933493389 +H 1.1627708936 -0.9125838273 0.3408215433 +7 +Image 12 +C -0.2154702972 0.7025390685 -0.1786979948 +H -0.4945960138 1.3821658799 -0.9937872085 +O -0.5160466401 0.9881845413 1.0844681720 +C 0.2659060906 -0.6243831655 -0.2124068618 +H -0.2873331597 -0.2782448645 1.0336395487 +H 0.0742921191 -1.2720523329 -1.0831815133 +H 1.1732479011 -0.8982091268 0.3499658577 +7 +Image 13 +C -0.2235940730 0.7022461074 -0.1789310015 +H -0.4867186952 1.3806244141 -1.0039708290 +O -0.5246596250 0.9922796369 1.0787460764 +C 0.2609956373 -0.6246172280 -0.2095364463 +H -0.2728015827 -0.2876489911 1.0575926173 +H 0.0750306267 -1.2595614891 -1.0898216379 +H 1.1717477120 -0.9033224502 0.3459212211 +7 +Image 14 +C -0.2164074058 0.7128317097 -0.1840692213 +H -0.4983285207 1.3892248261 -0.9955557695 +O -0.5090134514 0.9826900995 1.0834941148 +C 0.2695975008 -0.6227219300 -0.2165285179 +H -0.2904070877 -0.2931764153 1.0398455859 +H 0.0726777085 -1.2724763671 -1.0797656763 +H 1.1718812563 -0.8963719229 0.3525794844 +7 +Image 15 +C -0.2080482296 0.7190116028 -0.1882397698 +H -0.5111831984 1.4006375814 -0.9880944399 +O -0.4904321088 0.9698893822 1.0872733189 +C 0.2763015664 -0.6174041820 -0.2244304524 +H -0.3074160729 -0.2987680315 1.0211838032 +H 0.0715447672 -1.2850559617 -1.0684619955 +H 1.1692332761 -0.8883103912 0.3607695356 +7 +Image 16 +C -0.1989790816 0.7251893496 -0.1960377155 +H -0.5262456409 1.4169773365 -0.9776281980 +O -0.4641520364 0.9498973504 1.0907605669 +C 0.2834291638 -0.6100906358 -0.2356933467 +H -0.3258408758 -0.3077361918 1.0000687233 +H 0.0716759727 -1.2992835539 -1.0534250708 +H 1.1601124982 -0.8749536549 0.3719550409 +7 +Image 17 +C -0.1966439600 0.7253278756 -0.1982288393 +H -0.5283359189 1.4249950659 -0.9738181364 +O -0.4556681315 0.9426797481 1.0898855315 +C 0.2849363230 -0.6065681592 -0.2408991620 +H -0.3295304017 -0.3153585144 0.9965357824 +H 0.0701544542 -1.3058340452 -1.0493005098 +H 1.1550876349 -0.8652419709 0.3758253335 +7 +Image 18 +C -0.1987208206 0.7214428278 -0.1998879066 +H -0.5208939950 1.4349803764 -0.9713069838 +O -0.4533067234 0.9361201501 1.0864026779 +C 0.2826971655 -0.6054125760 -0.2465957418 +H -0.3230956432 -0.3281870221 1.0025885509 +H 0.0658322924 -1.3117626642 -1.0494442484 +H 1.1474877243 -0.8471810921 0.3782436516 +7 +Image 19 +C -0.2043069580 0.7165177434 -0.1986306529 +H -0.5082624422 1.4356959955 -0.9724438695 +O -0.4627350126 0.9376784526 1.0839493464 +C 0.2768467487 -0.6091279571 -0.2466808905 +H -0.3106327853 -0.3317689697 1.0122730284 +H 0.0618618478 -1.3115630986 -1.0544781265 +H 1.1472286016 -0.8374321662 0.3760111648 +7 +Image 20 +C -0.2128823557 0.7113233549 -0.1945125950 +H -0.4968109765 1.4259812715 -0.9783476602 +O -0.4793224188 0.9478365965 1.0815324772 +C 0.2698405038 -0.6152500493 -0.2384190129 +H -0.2942162997 -0.3249691536 1.0252973765 +H 0.0623867064 -1.3021408611 -1.0649397082 +H 1.1510048405 -0.8427811589 0.3693891226 +7 +Image 21 +C -0.2165711010 0.7123700222 -0.1960598029 +H -0.4909682868 1.4270161501 -0.9759590532 +O -0.4828506240 0.9461237192 1.0823117271 +C 0.2675494855 -0.6174920687 -0.2391434279 +H -0.2889867447 -0.3271782988 1.0285930670 +H 0.0600166794 -1.3050336296 -1.0670123592 +H 1.1518105915 -0.8358058945 0.3672698492 +7 +Image 22 +C -0.2194503029 0.7123421095 -0.1938186255 +H -0.4851923107 1.4347470614 -0.9703907950 +O -0.4856881610 0.9386490905 1.0849556586 +C 0.2647293579 -0.6174758200 -0.2431043015 +H -0.2860399557 -0.3311094758 1.0269976336 +H 0.0545662616 -1.3155242619 -1.0659054867 +H 1.1570751109 -0.8216287036 0.3612659166 +7 +Image 23 +C -0.2153815827 0.7177604615 -0.1954066450 +H -0.4859513015 1.4502544745 -0.9580425795 +O -0.4802768409 0.9231535304 1.0931458375 +C 0.2694907628 -0.6157043282 -0.2535779205 +H -0.2990187435 -0.3393954544 1.0104132142 +H 0.0446807887 -1.3348646166 -1.0504510643 +H 1.1664569171 -0.8012040672 0.3539191576 +7 +Image 24 +C -0.2105735854 0.7202040898 -0.1949645475 +H -0.4867472704 1.4614354325 -0.9503067264 +O -0.4782781816 0.9115812573 1.0976934442 +C 0.2743156883 -0.6124258305 -0.2582935808 +H -0.3133060303 -0.3436559544 0.9943520269 +H 0.0349171487 -1.3477083317 -1.0342804195 +H 1.1796722306 -0.7894306630 0.3457998031 +7 +Image 25 +C -0.2087186719 0.7208756306 -0.1933751802 +H -0.4813554757 1.4740572555 -0.9418323723 +O -0.4829364012 0.9003773339 1.0984952337 +C 0.2819610577 -0.6103575797 -0.2614423401 +H -0.3260549852 -0.3502670424 0.9848177737 +H 0.0222335420 -1.3601302739 -1.0162246802 +H 1.1948709343 -0.7745553240 0.3295615654 +7 +Image 26 +C -0.2107286550 0.7195319426 -0.1932719893 +H -0.4796800998 1.4718183475 -0.9433732970 +O -0.4866681926 0.9043506452 1.0961554992 +C 0.2814388490 -0.6112210163 -0.2593692504 +H -0.3236229045 -0.3497993056 0.9901490863 +H 0.0241487381 -1.3557830197 -1.0174753536 +H 1.1951122648 -0.7788975937 0.3271853048 +7 +Image 27 +C -0.2137431653 0.7176719662 -0.1936743962 +H -0.4761024795 1.4717192006 -0.9428926639 +O -0.4930036646 0.9085264212 1.0923935646 +C 0.2807733230 -0.6113111440 -0.2578226651 +H -0.3200974998 -0.3515091742 1.0000738159 +H 0.0262150977 -1.3530628095 -1.0186133703 +H 1.1959583885 -0.7820344601 0.3205357149 +7 +Image 28 +C -0.2169613995 0.7175768452 -0.1944261546 +H -0.4687738004 1.4788434229 -0.9375988998 +O -0.5036752156 0.9074616842 1.0895526415 +C 0.2819811740 -0.6114847243 -0.2588019824 +H -0.3219131905 -0.3578052559 1.0074340164 +H 0.0232936736 -1.3563485729 -1.0095772534 +H 1.2060487585 -0.7782433991 0.3034176323 +7 +Image 29 +C -0.2192038441 0.7156910440 -0.1942922315 +H -0.4669825880 1.4742283349 -0.9416634231 +O -0.5074257782 0.9127386859 1.0877417579 +C 0.2789069292 -0.6118839658 -0.2563553753 +H -0.3152234741 -0.3558604179 1.0164285625 +H 0.0284685555 -1.3498850798 -1.0152605779 +H 1.2014601996 -0.7850286012 0.3034012873 +7 +Image 30 +C -0.2182106218 0.7164060755 -0.1932658653 +H -0.4659075124 1.4768047922 -0.9406982366 +O -0.5074759006 0.9085323730 1.0889986046 +C 0.2797711086 -0.6103999225 -0.2560926561 +H -0.3178596127 -0.3566030980 1.0119938692 +H 0.0252239978 -1.3539890846 -1.0123573730 +H 1.2044585411 -0.7807511355 0.3014216572 +7 +Image 31 +C -0.2213157460 0.7157152335 -0.1929632674 +H -0.4649421201 1.4763063405 -0.9423960837 +O -0.5113334434 0.9114348319 1.0873600469 +C 0.2764190047 -0.6115529962 -0.2528968218 +H -0.3124799323 -0.3550579747 1.0188841910 +H 0.0294492682 -1.3513451717 -1.0168240101 +H 1.2042029688 -0.7855002633 0.2988359452 +7 +Image 32 +C -0.2244479243 0.7186112628 -0.1916272658 +H -0.4614613952 1.4806967220 -0.9421744585 +O -0.5178706007 0.9073658096 1.0898979868 +C 0.2730264476 -0.6150159599 -0.2499692521 +H -0.3096384131 -0.3541359002 1.0192095609 +H 0.0285682603 -1.3550441811 -1.0167995736 +H 1.2118236253 -0.7824777533 0.2914630024 +7 +Image 33 +C -0.2251092928 0.7173198011 -0.1897463897 +H -0.4603074230 1.4831387270 -0.9414155359 +O -0.5207791684 0.9057009387 1.0906426967 +C 0.2732817276 -0.6153103527 -0.2492760921 +H -0.3096394352 -0.3542669032 1.0180264261 +H 0.0263556433 -1.3572376605 -1.0158213931 +H 1.2161979485 -0.7793445504 0.2875902881 +7 +Image 34 +C -0.2261831710 0.7165324441 -0.1888710733 +H -0.4604133257 1.4832375654 -0.9392080201 +O -0.5229392302 0.9047229004 1.0914876670 +C 0.2756147199 -0.6158841896 -0.2484223418 +H -0.3097537216 -0.3545218792 1.0163099539 +H 0.0235908023 -1.3583672107 -1.0153135413 +H 1.2200839264 -0.7757196304 0.2840173555 +7 +Image 35 +C -0.2253441723 0.7154531484 -0.1884635417 +H -0.4627809452 1.4810938539 -0.9379195705 +O -0.5211273841 0.9052390521 1.0909498990 +C 0.2772787854 -0.6151090752 -0.2502146696 +H -0.3108359542 -0.3550079216 1.0149529163 +H 0.0224016970 -1.3571107316 -1.0146973239 +H 1.2204079734 -0.7745583261 0.2853922904 +7 +Image 36 +C -0.2229130409 0.7157305115 -0.1889948986 +H -0.4675843570 1.4776436175 -0.9331315093 +O -0.5168024917 0.9016846772 1.0914752252 +C 0.2826343462 -0.6122343701 -0.2537839866 +H -0.3158644593 -0.3579266871 1.0088589060 +H 0.0165945540 -1.3578474211 -1.0101372335 +H 1.2239354486 -0.7670503279 0.2857134968 diff --git a/examples/ts/dmf/inp1_prfo_traj.xyz b/examples/ts/dmf/inp1_prfo_traj.xyz new file mode 100644 index 00000000..f99407b8 --- /dev/null +++ b/examples/ts/dmf/inp1_prfo_traj.xyz @@ -0,0 +1,27 @@ +7 +Iteration 1 Energy = -29.6073396868 +C -0.1976925916 0.7257613799 -0.1955497921 +H -0.3801230069 1.5216950035 -0.9330453613 +O -0.5442323838 0.8867048060 1.0981129438 +C 0.2838161001 -0.6093081695 -0.2541963885 +H -0.2838609957 -0.3238035844 1.0140761511 +H -0.0023964392 -1.3517620121 -1.0110804794 +H 1.2442297609 -0.7679407120 0.2590196646 +7 +Iteration 2 Energy = -29.6073513991 +C -0.1926475483 0.7242962412 -0.2129178223 +H -0.3708041904 1.5223107759 -0.9462717295 +O -0.5406601105 0.8790924864 1.0796393942 +C 0.2887865667 -0.6126647504 -0.2716372123 +H -0.2729077617 -0.3308552148 0.9961432337 +H -0.0088677543 -1.3572799984 -1.0210570682 +H 1.2533911996 -0.7708074237 0.2308038301 +7 +Iteration 3 Energy = -29.6073514289 +C -0.1925509432 0.7257491283 -0.2138272470 +H -0.3705254807 1.5240752259 -0.9468893670 +O -0.5412718595 0.8798908730 1.0786070366 +C 0.2895928957 -0.6109521708 -0.2728561920 +H -0.2725941795 -0.3298219244 0.9948991962 +H -0.0078201027 -1.3555056705 -1.0222985713 +H 1.2542802459 -0.7688378170 0.2293813821 diff --git a/examples/ts/dmf/inp1_prfo_ts.xyz b/examples/ts/dmf/inp1_prfo_ts.xyz new file mode 100644 index 00000000..80ecb8fa --- /dev/null +++ b/examples/ts/dmf/inp1_prfo_ts.xyz @@ -0,0 +1,9 @@ +7 +Iteration 3 Energy = -29.6073514289 +C -0.1925509432 0.7257491283 -0.2138272470 +H -0.3705254807 1.5240752259 -0.9468893670 +O -0.5412718595 0.8798908730 1.0786070366 +C 0.2895928957 -0.6109521708 -0.2728561920 +H -0.2725941795 -0.3298219244 0.9948991962 +H -0.0078201027 -1.3555056705 -1.0222985713 +H 1.2542802459 -0.7688378170 0.2293813821 diff --git a/examples/ts/dmf/inp2.inp b/examples/ts/dmf/inp2.inp new file mode 100644 index 00000000..56ae43d3 --- /dev/null +++ b/examples/ts/dmf/inp2.inp @@ -0,0 +1,10 @@ +#model=aimnet2 +#ts(method=dmf,refine=prfo) +#device=gpu0 + +XYZ react.xyz + +XYZ prod.xyz + + + diff --git a/examples/ts/dmf/inp2.out b/examples/ts/dmf/inp2.out new file mode 100644 index 00000000..65afa641 --- /dev/null +++ b/examples/ts/dmf/inp2.out @@ -0,0 +1,294 @@ + +********************************************************************** +* * +* M A P L E * +* * +* MAchine-learning Potential for Landscape Exploration * +* * +* * +* © 2025 University of Pittsburgh. All rights reserved. * +* Licensed under CC BY 4.0 for academic use. * +* * +* Principal Developer: Xujian Wang * +* * +********************************************************************** + + +Parsing # commands... +Global parameter: model = aimnet2 +Task set to 'ts' +Global parameter: device = gpu0 +Parsed configuration: +---------------------------------------- +Task: ts +model : aimnet2 +method : dmf +refine : prfo +device : gpu0 + + Coordinates +********************************************************************** + +Group 1 (from file: react.xyz) +-------------------- +1 C 0.826066 0.550860 -0.126179 +2 H 0.455445 1.241751 -0.878432 +3 O 0.568075 1.024651 1.118743 +4 C 1.441110 -0.587360 -0.436361 +5 H 0.909909 0.393232 1.766632 +6 H 1.591683 -0.859293 -1.474189 +7 H 1.808953 -1.273475 0.323724 + +Group 2 (from file: prod.xyz) +-------------------- +1 C 0.964601 0.915184 0.079478 +2 H 1.213995 1.461369 -0.856381 +3 O 0.558938 1.513833 1.046148 +4 C 1.173339 -0.574112 0.026877 +5 H 0.895519 -1.026143 0.981199 +6 H 0.571803 -1.005747 -0.781942 +7 H 2.223047 -0.794017 -0.201441 + +====================================================================== +Direct MaxFlux (DMF) transition-state search +====================================================================== +Input structures : 2 (2 endpoints + 0 intermediate guess) +beta : 10.0000 1/eV +movable points : 10 (total eval points = 12) +B-spline : nsegs=6, degree=3 +backend : numpy +update_teval : False +initial path : fbenm +ipopt output : False +mass weighted : False +convergence : tight + +Generating initial DMF path with FB-ENM... +FB-ENM initial path completed. + +Fixed endpoints: + Reactant E = -153.91462211 Eh + Product E = -153.93155682 Eh + dE(P-R) = -10.6267 kcal/mol + +Solving the direct MaxFlux variational problem (IPOPT)... + +IPOPT status : 0 (Algorithm terminated successfully at a locally optimal point, satisfying the convergence tolerances (can be specified by options).) +objective : 2.46337867 eV (internal soft-max barrier estimate) +IPOPT log : disabled + +--------------------------------------------------------------- +Starting DMF TS refinement with PRFO from t_max guess +--------------------------------------------------------------- + +Starting Transition State Search (TS) with RS-PRFO... +Hessian recalc interval: 1; update method: bofill +Trust radius adaptation: eta_shrink=0.75, eta_expand=1.75 +Convergence thresholds: f_max=0.002850, f_rms=0.001900, dp_max=0.003150, dp_rms=0.002100 + +---------------------------------------------------------------------- + Iteration: 1 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.2148 0.6722 -0.1385 +1 H -0.5332 1.3232 -0.9562 +2 O -0.3937 1.0387 1.0745 +3 C 0.2437 -0.6426 -0.2251 +4 H -0.2711 -0.3134 1.1373 +5 H 0.0983 -1.1965 -1.1483 +6 H 1.2129 -0.8901 0.2283 + + +Energy: -153.823629 Convergence criteria Is converged +Maximum Force: 0.019554 0.002850 No +RMS Force: 0.006719 0.001900 No +Maximum Displacement: 0.103803 0.003150 No +RMS Displacement: 0.039130 0.002100 No + +Model change: -3.926245e-03 Actual change: -2.979715e-03 rho: 0.759 +Trust radius (MW): 0.200000 Step norm (MW): 0.194966 On boundary: False + +---------------------------------------------------------------------- + Iteration: 2 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.2108 0.6736 -0.1336 +1 H -0.5191 1.3255 -0.9529 +2 O -0.4270 1.0282 1.0775 +3 C 0.2748 -0.6344 -0.2299 +4 H -0.2412 -0.3016 1.1233 +5 H 0.1291 -1.1727 -1.1636 +6 H 1.2483 -0.8746 0.2061 + + +Energy: -153.823910 Convergence criteria Is converged +Maximum Force: 0.002015 0.002850 Yes +RMS Force: 0.000676 0.001900 Yes +Maximum Displacement: 0.035391 0.003150 No +RMS Displacement: 0.018902 0.002100 No + +Model change: -2.964066e-04 Actual change: -2.809205e-04 rho: 0.948 +Trust radius (MW): 0.200000 Step norm (MW): 0.195129 On boundary: False + +---------------------------------------------------------------------- + Iteration: 3 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.2179 0.6713 -0.1342 +1 H -0.5404 1.3163 -0.9533 +2 O -0.4262 1.0281 1.0769 +3 C 0.2801 -0.6324 -0.2288 +4 H -0.2255 -0.2983 1.1292 +5 H 0.1310 -1.1759 -1.1588 +6 H 1.2605 -0.8604 0.1983 + + +Energy: -153.823912 Convergence criteria Is converged +Maximum Force: 0.000177 0.002850 Yes +RMS Force: 0.000074 0.001900 Yes +Maximum Displacement: 0.021265 0.003150 No +RMS Displacement: 0.008074 0.002100 No + +Model change: -1.709659e-06 Actual change: -1.454446e-06 rho: 0.851 +Trust radius (MW): 0.050000 Step norm (MW): 0.048740 On boundary: False + +---------------------------------------------------------------------- + Iteration: 4 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.2192 0.6645 -0.1316 +1 H -0.5418 1.3095 -0.9506 +2 O -0.4274 1.0213 1.0795 +3 C 0.2787 -0.6391 -0.2263 +4 H -0.2270 -0.3050 1.1316 +5 H 0.1296 -1.1826 -1.1563 +6 H 1.2590 -0.8671 0.2007 + + +Energy: -153.823912 Convergence criteria Is converged +Maximum Force: 0.000000 0.002850 Yes +RMS Force: 0.000000 0.001900 Yes +Maximum Displacement: 0.006853 0.003150 No +RMS Displacement: 0.004245 0.002100 No + +Model change: -3.296021e-08 Actual change: -1.264974e-07 rho: 3.838 +Trust radius (MW): 0.050000 Step norm (MW): 0.048734 On boundary: False + +---------------------------------------------------------------------- + Iteration: 5 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.2192 0.6645 -0.1316 +1 H -0.5418 1.3096 -0.9506 +2 O -0.4274 1.0212 1.0794 +3 C 0.2786 -0.6391 -0.2265 +4 H -0.2270 -0.3051 1.1315 +5 H 0.1294 -1.1825 -1.1565 +6 H 1.2589 -0.8672 0.2005 + + +Energy: -153.823912 Convergence criteria Is converged +Maximum Force: 0.000000 0.002850 Yes +RMS Force: 0.000000 0.001900 Yes +Maximum Displacement: 0.000244 0.003150 Yes +RMS Displacement: 0.000111 0.002100 Yes + +Model change: -3.016044e-12 Actual change: 6.735576e-08 rho: -22332.484 +Trust radius (MW): 0.001000 Step norm (MW): 0.000975 On boundary: False + + +---------------------------------------------------------------------- + Normal Termination + + +--------------------------------------------------------------- + DMF PATH SUMMARY +--------------------------------------------------------------- +Energies in Eh (dE vs reactant in kcal/mol). + +Point t_eval E(Eh) dE(kcal/mol) + 0 0.0000 -153.914622 0.000 + 1 0.0909 -153.898518 10.105 + 2 0.1818 -153.881189 20.980 + 3 0.2727 -153.855830 36.892 + 4 0.3636 -153.859498 34.591 + 5 0.4545 -153.839146 47.362 + 6 0.5455 -153.840141 46.737 <= tmax / TS guess + 7 0.6364 -153.876695 23.799 + 8 0.7273 -153.885183 18.473 + 9 0.8182 -153.896023 11.671 + 10 0.9091 -153.916690 -1.298 + 11 1.0000 -153.931557 -10.627 + +--------------------------------------------------------------- + DMF TMAX / TS GUESS (highest point of path) +--------------------------------------------------------------- +t_max .... 0.5011 +E(t_max) .... -153.82064946 Eh +Forward barrier (t_max - R) .... 58.969 kcal/mol +Reverse barrier (t_max - P) .... 69.595 kcal/mol +max|F| at t_max guess .... 0.057435 Eh/Angstrom + +t_max / TS guess XYZ (Angstrom): +C -0.212086 0.676725 -0.142242 +H -0.565278 1.314566 -0.950437 +O -0.385754 1.025952 1.072875 +C 0.243204 -0.630462 -0.221776 +H -0.341151 -0.299419 1.039674 +H 0.112375 -1.213218 -1.130171 +H 1.148691 -0.874144 0.332077 + +--------------------------------------------------------------- + DMF-PRFO REFINEMENT +--------------------------------------------------------------- +Energy (refined TS) .... -153.82391161 Eh +max|F| (refined TS) .... 0.000000 Eh/Angstrom +RMS |F| (refined TS) .... 0.000000 Eh/Angstrom + +----------------------------------------- + REFINED TS STRUCTURE (ANGSTROEM) +----------------------------------------- +C -0.219214 0.664495 -0.131649 +H -0.541762 1.309582 -0.950580 +O -0.427366 1.021223 1.079448 +C 0.278635 -0.639109 -0.226533 +H -0.226982 -0.305140 1.131486 +H 0.129439 -1.182523 -1.156541 +H 1.258884 -0.867245 0.200491 + +Wrote DMF MEP to : /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/ts/dmf/inp2_dmf_mep.xyz +Wrote DMF t_max to : /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/ts/dmf/inp2_dmf_tmax.xyz +Wrote t_max trajectory to : /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/ts/dmf/inp2_dmf_tmax_traj.xyz +Wrote refined TS structure to: /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/ts/dmf/inp2_dmf_refine_prfo_ts.xyz + + + +Program started: 2026-07-07 00:19:34 + +====================================================================== + TIMING SUMMARY +====================================================================== +Input Reading....................................... 1.135 s ( 6.2 %) + Settings Parsing.................................... 1.132 s ( 99.7 %) + Coordinate Section Parsing.......................... 0.002 s ( 0.2 %) + Post-Processing Expansion........................... 0.000 s ( 0.0 %) +MLP Initialization.................................. 0.177 s ( 1.0 %) +Job Dispatching..................................... 16.926 s ( 92.8 %) + Transition State Optimization....................... 16.925 s ( 100.0 %) +====================================================================== +Total wall time: 18.238 s +Total CPU time: 21.827 s +====================================================================== + +Program ended: 2026-07-07 00:19:53 +TOTAL RUN TIME: 0 days 0 hours 0 minutes 18 seconds 237 msec diff --git a/examples/ts/dmf/inp2_dmf_mep.xyz b/examples/ts/dmf/inp2_dmf_mep.xyz new file mode 100644 index 00000000..dabbc631 --- /dev/null +++ b/examples/ts/dmf/inp2_dmf_mep.xyz @@ -0,0 +1,108 @@ +7 +Image 0 Energy = -153.91462211 +C -0.2598259114 0.4808079854 -0.1681707189 +H -0.6304470545 1.1716989377 -0.9204230268 +O -0.5178163446 0.9545990372 1.0767522247 +C 0.3552182056 -0.6574127831 -0.4783526332 +H -0.1759825156 0.3231793443 1.7246408121 +H 0.5057918168 -0.9293453754 -1.5161798492 +H 0.7230618037 -1.3435271460 0.2817331914 +7 +Image 1 Energy = -153.89851841 +C -0.2794707686 0.4936716702 -0.2271278369 +H -0.5358482491 1.2473125634 -1.0044140026 +O -0.5968963404 0.8846876547 1.0992194748 +C 0.3716636943 -0.6443746439 -0.5099662705 +H -0.1575758152 0.2583595933 1.8101727216 +H 0.3624369586 -1.0196250689 -1.4727434722 +H 0.8356905204 -1.2200317687 0.3048593858 +7 +Image 2 Energy = -153.88118897 +C -0.2746209374 0.5177002990 -0.2628669993 +H -0.4724595920 1.3163574196 -1.0426839564 +O -0.6021630654 0.8125705396 1.1290707128 +C 0.3634139356 -0.6240467818 -0.5027708832 +H -0.1944867372 0.1687907449 1.7350533609 +H 0.2155566281 -1.1175070262 -1.3859352199 +H 0.9647597682 -1.0738651951 0.3301329851 +7 +Image 3 Energy = -153.85583029 +C -0.2519328693 0.5487255912 -0.2626484673 +H -0.4609513776 1.3526168730 -1.0296879156 +O -0.5445438838 0.7797361998 1.1497954869 +C 0.3399576073 -0.6101473846 -0.4565543770 +H -0.2663498188 0.0748753494 1.5419904147 +H 0.1168960780 -1.1915572728 -1.2891010852 +H 1.0669242642 -0.9542493560 0.3462059434 +7 +Image 4 Energy = -153.85949840 +C -0.2269779828 0.5893962599 -0.2279112968 +H -0.4909688939 1.3504468154 -0.9893737952 +O -0.4651190721 0.8224454801 1.1422292397 +C 0.3064089159 -0.6085703656 -0.3773474234 +H -0.3294755374 -0.0421911379 1.3100920365 +H 0.0825914767 -1.2272050130 -1.2036977656 +H 1.1235410935 -0.8843220390 0.3460090048 +7 +Image 5 Energy = -153.83914551 +C -0.2128226225 0.6431468188 -0.1712275731 +H -0.5414053276 1.3242376019 -0.9540964037 +O -0.4024133974 0.9454928724 1.1012676731 +C 0.2660395369 -0.6204968199 -0.2762938614 +H -0.3505536978 -0.2002460350 1.1114049274 +H 0.0996842778 -1.2241132645 -1.1457770884 +H 1.1414712306 -0.8680211737 0.3347223260 +7 +Image 6 Energy = -153.84014119 +C -0.2161739380 0.7123919695 -0.1184212570 +H -0.5815958844 1.3133776825 -0.9607290293 +O -0.3835870853 1.1063122387 1.0440409829 +C 0.2206071781 -0.6415827441 -0.1709105377 +H -0.3186139758 -0.4051807080 0.9968209599 +H 0.1190961949 -1.1998740195 -1.1247461052 +H 1.1602675105 -0.8854444191 0.3339449864 +7 +Image 7 Energy = -153.87669524 +C -0.2344206292 0.7846226197 -0.0796475921 +H -0.5777143825 1.3290500852 -1.0086952986 +O -0.4269027620 1.2654329864 0.9842289980 +C 0.1792241531 -0.6663052101 -0.0766699416 +H -0.2420164329 -0.6325573861 0.9770573276 +H 0.1062211392 -1.1679547719 -1.1259497491 +H 1.1956089144 -0.9122883232 0.3296762557 +7 +Image 8 Energy = -153.88518283 +C -0.2563445145 0.8339506506 -0.0489464532 +H -0.4971792834 1.3523072658 -1.0602666289 +O -0.5392007808 1.3913509698 0.9298204149 +C 0.1573807215 -0.6879061028 -0.0057856776 +H -0.1472504496 -0.8308660363 1.0223234957 +H 0.0461273545 -1.1368402432 -1.1118337590 +H 1.2364669524 -0.9219965039 0.2746886082 +7 +Image 9 Energy = -153.89602331 +C -0.2726401938 0.8514260488 -0.0284172628 +H -0.3490711704 1.3668199037 -1.0856908119 +O -0.6866076169 1.4618256502 0.8849895239 +C 0.1576994960 -0.6934481581 0.0372745203 +H -0.0691828787 -0.9745118402 1.0778023963 +H -0.0517618313 -1.1229666978 -1.0517180960 +H 1.2715641952 -0.8891449066 0.1657597303 +7 +Image 10 Energy = -153.91668993 +C -0.2763831075 0.8404073529 -0.0251984840 +H -0.1726293484 1.3600594754 -1.0645741381 +O -0.8100748404 1.4624172831 0.8520640422 +C 0.1739128142 -0.6687820380 0.0532858071 +H -0.0442096849 -1.0536121660 1.0801049243 +H -0.1611782325 -1.1451701444 -0.9274206619 +H 1.2905623996 -0.7953197629 0.0317385104 +7 +Image 11 Energy = -153.93155682 +C -0.2666553915 0.8108443522 -0.0423087716 +H -0.0289093448 1.3278959167 -0.9975482268 +O -0.8558978541 1.3922521414 0.8364134378 +C 0.1970993526 -0.6180052900 0.0452231245 +H -0.0863015856 -1.0463955598 1.0087643115 +H -0.2447846724 -1.2031631203 -0.7700498994 +H 1.2854494958 -0.6634284402 -0.0804939759 diff --git a/examples/ts/dmf/inp2_dmf_refine_prfo_ts.xyz b/examples/ts/dmf/inp2_dmf_refine_prfo_ts.xyz new file mode 100644 index 00000000..8bccab18 --- /dev/null +++ b/examples/ts/dmf/inp2_dmf_refine_prfo_ts.xyz @@ -0,0 +1,9 @@ +7 +Image 0 Energy = -153.82391161 +C -0.2192139955 0.6644947034 -0.1316488081 +H -0.5417621192 1.3095817498 -0.9505801057 +O -0.4273655843 1.0212228426 1.0794484391 +C 0.2786353366 -0.6391088819 -0.2265331506 +H -0.2269819444 -0.3051403900 1.1314856993 +H 0.1294391004 -1.1825233708 -1.1565413980 +H 1.2588838569 -0.8672452163 0.2004913468 diff --git a/examples/ts/dmf/inp2_dmf_tmax.xyz b/examples/ts/dmf/inp2_dmf_tmax.xyz new file mode 100644 index 00000000..9e593cad --- /dev/null +++ b/examples/ts/dmf/inp2_dmf_tmax.xyz @@ -0,0 +1,9 @@ +7 +Image 0 Energy = -153.82064946 +C -0.2120855837 0.6767251341 -0.1422418419 +H -0.5652783654 1.3145663971 -0.9504367342 +O -0.3857539715 1.0259521355 1.0728745870 +C 0.2432036585 -0.6304619750 -0.2217760799 +H -0.3411512756 -0.2994192941 1.0396736442 +H 0.1123749575 -1.2132184870 -1.1301708570 +H 1.1486905802 -0.8741439107 0.3320772818 diff --git a/examples/ts/dmf/inp2_dmf_tmax_traj.xyz b/examples/ts/dmf/inp2_dmf_tmax_traj.xyz new file mode 100644 index 00000000..26dc1ee2 --- /dev/null +++ b/examples/ts/dmf/inp2_dmf_tmax_traj.xyz @@ -0,0 +1,405 @@ +7 +Image 0 +C -0.2517769196 0.6202968648 -0.1512871279 +H -0.4023122674 1.2547733963 -1.0229039472 +O -0.7155565640 1.1892906806 0.9674940465 +C 0.2324526432 -0.6232440162 -0.2769129466 +H -0.1057645159 -0.3080446247 1.4905252670 +H 0.1439419010 -1.1126645154 -1.2426205130 +H 1.0990157226 -1.0204077854 0.2357052210 +7 +Image 1 +C -0.2932439288 0.6989548933 -0.1503439175 +H -0.4191784589 1.2505069471 -1.0266479459 +O -0.6632844605 1.1120522792 0.9617003846 +C 0.2530320839 -0.6609763794 -0.2481050590 +H -0.1179272698 -0.2634506020 1.4739278235 +H 0.1626542242 -1.0991859695 -1.2626166794 +H 1.0779478099 -1.0379011687 0.2520853937 +7 +Image 2 +C -0.2877147763 0.6753103823 -0.1464381100 +H -0.4296967237 1.2609718423 -1.0440937853 +O -0.6440504774 1.0881706775 0.9772242137 +C 0.2237332230 -0.6373939593 -0.2236209905 +H -0.1257014699 -0.2460658513 1.4310372859 +H 0.1717330567 -1.0904807684 -1.2562042701 +H 1.0916971676 -1.0505123232 0.2620956564 +7 +Image 3 +C -0.2803895170 0.6526771909 -0.1568118672 +H -0.4321333267 1.2778731709 -1.0707510880 +O -0.6075939958 1.0429980826 1.0285584609 +C 0.1785467947 -0.6244570183 -0.1300994985 +H -0.1569821798 -0.2376212717 1.2621017110 +H 0.1599854339 -1.0736598475 -1.1865073298 +H 1.1385667908 -1.0378103069 0.2535096115 +7 +Image 4 +C -0.2803630617 0.6544965241 -0.1375331205 +H -0.4312391191 1.2762873011 -1.0624456535 +O -0.6121335857 1.0576236083 1.0231451012 +C 0.1950646950 -0.6509115752 -0.1672492065 +H -0.1639509383 -0.2343743703 1.2619272755 +H 0.1541372684 -1.0726712497 -1.1712967719 +H 1.1384847413 -1.0304502383 0.2534523758 +7 +Image 5 +C -0.2790233871 0.6559884569 -0.1287504449 +H -0.4296529483 1.2716565437 -1.0459887877 +O -0.6016930236 1.0524820671 1.0268805947 +C 0.2050728429 -0.6596356331 -0.1642133757 +H -0.1848536352 -0.2241935908 1.2191330022 +H 0.1415954006 -1.0801975488 -1.1591172922 +H 1.1485547506 -1.0161002951 0.2520563036 +7 +Image 6 +C -0.2654635923 0.6541748380 -0.1355025893 +H -0.4126229800 1.2570775906 -1.0015978929 +O -0.6005284719 1.0619757512 1.0368585459 +C 0.2241661284 -0.6657054614 -0.1681684487 +H -0.2256042670 -0.2269162723 1.1649751039 +H 0.1001049687 -1.1088416613 -1.1369217978 +H 1.1799482139 -0.9717647848 0.2403570788 +7 +Image 7 +C -0.2623946242 0.6571038716 -0.1248074253 +H -0.4113429728 1.2610015868 -0.9993742641 +O -0.5933945434 1.0531587330 1.0252259954 +C 0.2291567250 -0.6577172276 -0.1617964668 +H -0.2403702507 -0.2298965535 1.1661541246 +H 0.0889882743 -1.1228531898 -1.1398653890 +H 1.1893573918 -0.9607972206 0.2344634252 +7 +Image 8 +C -0.2558256538 0.6573774148 -0.1253879646 +H -0.4182903662 1.2714003348 -1.0048323109 +O -0.5853074077 1.0513959899 1.0272693071 +C 0.2318724165 -0.6551282686 -0.1585417910 +H -0.2541997401 -0.2375305475 1.1648072360 +H 0.0854851657 -1.1309174438 -1.1370117972 +H 1.1962655855 -0.9565974797 0.2336973207 +7 +Image 9 +C -0.2345130281 0.6660497989 -0.1383989501 +H -0.4556389467 1.3055686662 -1.0179452204 +O -0.5478582423 1.0467449808 1.0346751550 +C 0.2435041516 -0.6457081949 -0.1597733964 +H -0.3014621461 -0.2621572065 1.1740781883 +H 0.0892573920 -1.1550551994 -1.1335850952 +H 1.2067108196 -0.9554428451 0.2409493187 +7 +Image 10 +C -0.2344648312 0.6663710034 -0.1376371252 +H -0.4559919888 1.3043196759 -1.0152866191 +O -0.5461686765 1.0472892185 1.0353507127 +C 0.2416486855 -0.6470061692 -0.1616500611 +H -0.3027749647 -0.2620766225 1.1671221585 +H 0.0890089765 -1.1548745314 -1.1299672902 +H 1.2087427991 -0.9540225747 0.2420682243 +7 +Image 11 +C -0.2294309103 0.6673028239 -0.1377916581 +H -0.4683156065 1.3040992272 -1.0018869609 +O -0.5257888981 1.0483477185 1.0402505343 +C 0.2390589088 -0.6473216091 -0.1710707980 +H -0.3196135995 -0.2642114368 1.1374249452 +H 0.0919412956 -1.1611450006 -1.1172115051 +H 1.2121488100 -0.9470717231 0.2502854425 +7 +Image 12 +C -0.2239625840 0.6723558179 -0.1391714391 +H -0.4840158284 1.3043965111 -0.9859422900 +O -0.4977788888 1.0471825092 1.0478484361 +C 0.2451816549 -0.6473465626 -0.1772868989 +H -0.3426404372 -0.2679133558 1.1023893779 +H 0.0929563166 -1.1748752015 -1.1083684785 +H 1.2102597669 -0.9337997183 0.2605312924 +7 +Image 13 +C -0.2331675511 0.6669112612 -0.1357377610 +H -0.4685218983 1.2917462090 -0.9876334585 +O -0.5201798376 1.0514253540 1.0427467794 +C 0.2409313862 -0.6469258751 -0.1745321565 +H -0.3141879116 -0.2603834306 1.1179382346 +H 0.0949886095 -1.1627397849 -1.1192366953 +H 1.2001372029 -0.9400337335 0.2564550573 +7 +Image 14 +C -0.2249260605 0.6701043177 -0.1355623599 +H -0.4855900112 1.2964071354 -0.9799654317 +O -0.4948633657 1.0488466429 1.0479968324 +C 0.2437086260 -0.6416252424 -0.1842105399 +H -0.3344223586 -0.2670435011 1.0990087921 +H 0.0969940594 -1.1772761226 -1.1160194417 +H 1.1990991106 -0.9294132299 0.2687521488 +7 +Image 15 +C -0.2119336706 0.6786232275 -0.1407641321 +H -0.5113270472 1.3065819754 -0.9724601501 +O -0.4574318551 1.0429483385 1.0606823403 +C 0.2532888554 -0.6378778754 -0.1977842079 +H -0.3645098457 -0.2800437601 1.0750499933 +H 0.0971736130 -1.2024951181 -1.1126399029 +H 1.1947399502 -0.9077367878 0.2879160594 +7 +Image 16 +C -0.2060532678 0.6789890616 -0.1377995901 +H -0.5244828122 1.3125110708 -0.9705170615 +O -0.4378700930 1.0366011529 1.0631246885 +C 0.2550690598 -0.6325178204 -0.2039895410 +H -0.3741703398 -0.2857128405 1.0618120207 +H 0.0980967736 -1.2152116460 -1.1127662363 +H 1.1894106793 -0.8946589785 0.3001357196 +7 +Image 17 +C -0.2039269774 0.6809563657 -0.1409758562 +H -0.5331600840 1.3152626887 -0.9675869193 +O -0.4242410430 1.0323610099 1.0672425058 +C 0.2539057723 -0.6307304474 -0.2105748018 +H -0.3759994474 -0.2909918377 1.0535754759 +H 0.1003681112 -1.2226622803 -1.1133298224 +H 1.1830536682 -0.8841954989 0.3116494180 +7 +Image 18 +C -0.2074887007 0.6826143659 -0.1439658291 +H -0.5406911268 1.3174424819 -0.9646402581 +O -0.4106592649 1.0251789418 1.0680826052 +C 0.2488059823 -0.6308344588 -0.2175839441 +H -0.3647048755 -0.2963169007 1.0480277321 +H 0.1066850818 -1.2262473501 -1.1173811301 +H 1.1680529038 -0.8718370799 0.3274608241 +7 +Image 19 +C -0.2100549904 0.6792163015 -0.1484977128 +H -0.5466087676 1.3212109424 -0.9621052555 +O -0.4010428328 1.0213909993 1.0704109186 +C 0.2441249712 -0.6304504975 -0.2195143273 +H -0.3565029985 -0.2992034338 1.0435758245 +H 0.1127945102 -1.2274393507 -1.1208320630 +H 1.1572901078 -0.8647249612 0.3369626156 +7 +Image 20 +C -0.2136169413 0.6782242747 -0.1482826252 +H -0.5501538423 1.3240135841 -0.9591890665 +O -0.3950727396 1.0197018867 1.0688801170 +C 0.2424930982 -0.6342493813 -0.2228006455 +H -0.3518238016 -0.2995952371 1.0415645913 +H 0.1176832323 -1.2272272614 -1.1215569750 +H 1.1504909942 -0.8608678657 0.3413846039 +7 +Image 21 +C -0.2205407906 0.6735816512 -0.1475816801 +H -0.5446179106 1.3242115937 -0.9573270327 +O -0.4034939055 1.0240588444 1.0633211016 +C 0.2395751551 -0.6391082683 -0.2194755482 +H -0.3412348566 -0.2963512682 1.0496087523 +H 0.1218475040 -1.2202009259 -1.1235837848 +H 1.1484648042 -0.8661916268 0.3350381919 +7 +Image 22 +C -0.2212101369 0.6717037837 -0.1483247822 +H -0.5470105337 1.3257151115 -0.9536977745 +O -0.4008393787 1.0265218560 1.0622710879 +C 0.2372263116 -0.6372133574 -0.2180899809 +H -0.3414292959 -0.2974827179 1.0493075964 +H 0.1249297055 -1.2239588288 -1.1263387243 +H 1.1483333281 -0.8652858471 0.3348725777 +7 +Image 23 +C -0.2202876527 0.6736332376 -0.1501996056 +H -0.5528689218 1.3271697188 -0.9496291619 +O -0.3946324028 1.0286510965 1.0643951445 +C 0.2367348395 -0.6370085945 -0.2186247502 +H -0.3470209671 -0.2979958803 1.0475982830 +H 0.1289296470 -1.2305912083 -1.1286792949 +H 1.1491454579 -0.8638583698 0.3351393851 +7 +Image 24 +C -0.2189586808 0.6749592106 -0.1491374837 +H -0.5542098277 1.3269858678 -0.9501099756 +O -0.3939155856 1.0289706305 1.0649003039 +C 0.2369739070 -0.6368973151 -0.2183818581 +H -0.3498918572 -0.2976811088 1.0469838946 +H 0.1291032806 -1.2316981665 -1.1282663557 +H 1.1508987638 -0.8646391185 0.3340114746 +7 +Image 25 +C -0.2168068658 0.6767267875 -0.1479465178 +H -0.5617599482 1.3279729742 -0.9484538561 +O -0.3874543513 1.0306319763 1.0666303706 +C 0.2367234722 -0.6373540768 -0.2188622123 +H -0.3555649070 -0.2977728026 1.0448612678 +H 0.1340908147 -1.2359681436 -1.1283901204 +H 1.1507717855 -0.8642367150 0.3321610682 +7 +Image 26 +C -0.2134653553 0.6804729546 -0.1469024640 +H -0.5687081562 1.3257610113 -0.9490535583 +O -0.3822946367 1.0308772676 1.0695677695 +C 0.2382134807 -0.6367990253 -0.2187811497 +H -0.3623310955 -0.2975372605 1.0426357443 +H 0.1370180124 -1.2372193873 -1.1261680099 +H 1.1515677506 -0.8655555605 0.3287016682 +7 +Image 27 +C -0.2101024144 0.6817636356 -0.1446071965 +H -0.5736343769 1.3218834752 -0.9512838259 +O -0.3786162206 1.0291534493 1.0715197549 +C 0.2398906147 -0.6339519087 -0.2192780075 +H -0.3667457947 -0.2973098232 1.0390955374 +H 0.1369276319 -1.2347254543 -1.1222519165 +H 1.1522805601 -0.8668133739 0.3268056541 +7 +Image 28 +C -0.2088960131 0.6822485849 -0.1444896180 +H -0.5745421679 1.3158211771 -0.9538473348 +O -0.3784319920 1.0270702663 1.0736152036 +C 0.2431106504 -0.6313222866 -0.2185856941 +H -0.3665954753 -0.2979354037 1.0350601925 +H 0.1329481915 -1.2279002936 -1.1182903585 +H 1.1524068064 -0.8679820444 0.3265376094 +7 +Image 29 +C -0.2091086672 0.6786796956 -0.1440116139 +H -0.5738266640 1.3111331859 -0.9548000530 +O -0.3791925359 1.0248991232 1.0732738746 +C 0.2452342461 -0.6266724289 -0.2192450485 +H -0.3632519375 -0.2981070123 1.0327780046 +H 0.1281434284 -1.2216012881 -1.1177114922 +H 1.1520021301 -0.8683312754 0.3297163283 +7 +Image 30 +C -0.2109202924 0.6768101362 -0.1440886354 +H -0.5741178840 1.3081338494 -0.9538215142 +O -0.3793283096 1.0249305654 1.0728708780 +C 0.2474834672 -0.6265365951 -0.2204107137 +H -0.3587733969 -0.2991696381 1.0303442897 +H 0.1249420990 -1.2164232418 -1.1189591698 +H 1.1507143168 -0.8677450760 0.3340648654 +7 +Image 31 +C -0.2111048540 0.6766305631 -0.1441991013 +H -0.5742939292 1.3080721664 -0.9535374855 +O -0.3792430249 1.0249604292 1.0728140679 +C 0.2476208011 -0.6265508606 -0.2205051657 +H -0.3583119264 -0.2992438642 1.0303069983 +H 0.1247849301 -1.2162448830 -1.1194903232 +H 1.1505480033 -0.8676235510 0.3346110095 +7 +Image 32 +C -0.2116879404 0.6759767903 -0.1442423334 +H -0.5752956735 1.3083024929 -0.9523315305 +O -0.3788521203 1.0250618161 1.0723666194 +C 0.2478943538 -0.6270303671 -0.2212241096 +H -0.3562801269 -0.2996061881 1.0304095429 +H 0.1243760068 -1.2156927869 -1.1217779120 +H 1.1498455005 -0.8670117573 0.3367997233 +7 +Image 33 +C -0.2117623091 0.6758811679 -0.1443322487 +H -0.5755796919 1.3084334822 -0.9520428515 +O -0.3787229972 1.0250985995 1.0723314049 +C 0.2479077269 -0.6271623514 -0.2213335845 +H -0.3557995205 -0.2996991969 1.0305204653 +H 0.1243223501 -1.2156544917 -1.1223920195 +H 1.1496344416 -0.8668972096 0.3372488340 +7 +Image 34 +C -0.2123960329 0.6752857318 -0.1443715897 +H -0.5777130885 1.3095409040 -0.9500143953 +O -0.3778284553 1.0250917128 1.0715921077 +C 0.2477279233 -0.6282835786 -0.2223286936 +H -0.3518785447 -0.3003691358 1.0315936159 +H 0.1240919829 -1.2151301655 -1.1266842491 +H 1.1479962153 -0.8661354686 0.3402132040 +7 +Image 35 +C -0.2124218294 0.6754591423 -0.1453023867 +H -0.5789193176 1.3109836693 -0.9490544410 +O -0.3772195799 1.0256258635 1.0718852125 +C 0.2469012821 -0.6291737475 -0.2224319999 +H -0.3498864263 -0.3007545104 1.0332848690 +H 0.1244682381 -1.2159004085 -1.1295540557 +H 1.1470776331 -0.8662400088 0.3411728017 +7 +Image 36 +C -0.2127890497 0.6767839671 -0.1450362266 +H -0.5795063688 1.3140784344 -0.9490975286 +O -0.3773420491 1.0256992522 1.0713488575 +C 0.2452414838 -0.6308284173 -0.2226598252 +H -0.3479065514 -0.3011823483 1.0371703517 +H 0.1251983925 -1.2177880154 -1.1322804300 +H 1.1471041428 -0.8667628728 0.3405548012 +7 +Image 37 +C -0.2134999701 0.6758913396 -0.1452966307 +H -0.5794183829 1.3142508560 -0.9485658352 +O -0.3773321312 1.0258808341 1.0713406783 +C 0.2444640608 -0.6308746872 -0.2223623470 +H -0.3460673784 -0.3013570225 1.0370802666 +H 0.1254874411 -1.2168988998 -1.1321899337 +H 1.1463663607 -0.8668924202 0.3399938018 +7 +Image 38 +C -0.2167134728 0.6775959033 -0.1477565228 +H -0.5753359859 1.3191840611 -0.9504931269 +O -0.3803293619 1.0258118120 1.0728570094 +C 0.2396907307 -0.6327329694 -0.2203763506 +H -0.3414834838 -0.3015873506 1.0446645667 +H 0.1269953138 -1.2188611734 -1.1311313242 +H 1.1471762599 -0.8694102830 0.3322357484 +7 +Image 39 +C -0.2180319923 0.6758284555 -0.1449768636 +H -0.5735858442 1.3175902783 -0.9506616285 +O -0.3806888975 1.0251935512 1.0710689213 +C 0.2397583780 -0.6319035667 -0.2203447556 +H -0.3400746860 -0.3006928205 1.0421648552 +H 0.1261286583 -1.2164512555 -1.1286288548 +H 1.1464943837 -0.8695646424 0.3313783260 +7 +Image 40 +C -0.2184307079 0.6754868424 -0.1446031053 +H -0.5710127411 1.3162084994 -0.9512254018 +O -0.3820033156 1.0257702014 1.0714640860 +C 0.2401286488 -0.6313416049 -0.2204877410 +H -0.3402480164 -0.3002765266 1.0411894818 +H 0.1244685118 -1.2157666271 -1.1269454570 +H 1.1470976203 -0.8700807847 0.3306081373 +7 +Image 41 +C -0.2184153228 0.6746773235 -0.1435896963 +H -0.5672905705 1.3144130125 -0.9513050842 +O -0.3839234135 1.0265432190 1.0716973244 +C 0.2409363499 -0.6301226355 -0.2206286463 +H -0.3396006024 -0.2993118671 1.0403069299 +H 0.1209816040 -1.2151447283 -1.1266809087 +H 1.1473119553 -0.8710543240 0.3302000811 +7 +Image 42 +C -0.2172857741 0.6751613873 -0.1429247096 +H -0.5650744255 1.3128889695 -0.9505133955 +O -0.3853199597 1.0275015368 1.0722651026 +C 0.2419298804 -0.6305654796 -0.2217721516 +H -0.3390283265 -0.2988516285 1.0393715128 +H 0.1172735294 -1.2140683454 -1.1275049583 +H 1.1475050759 -0.8720664401 0.3310785996 +7 +Image 43 +C -0.2150488970 0.6749602886 -0.1424920712 +H -0.5649662746 1.3132371776 -0.9504815376 +O -0.3856840872 1.0271727767 1.0725354829 +C 0.2421361089 -0.6296475459 -0.2216393125 +H -0.3395851986 -0.2989485159 1.0392712005 +H 0.1151443557 -1.2140164626 -1.1289471088 +H 1.1480039928 -0.8727577185 0.3317533467 +7 +Image 44 +C -0.2120855838 0.6767251352 -0.1422418412 +H -0.5652783660 1.3145663970 -0.9504367343 +O -0.3857539712 1.0259521379 1.0728745862 +C 0.2432036579 -0.6304619753 -0.2217760783 +H -0.3411512752 -0.2994192971 1.0396736425 +H 0.1123749578 -1.2132184867 -1.1301708568 +H 1.1486905805 -0.8741439110 0.3320772818 diff --git a/examples/ts/dmf/inp2_prfo_traj.xyz b/examples/ts/dmf/inp2_prfo_traj.xyz new file mode 100644 index 00000000..89ac220e --- /dev/null +++ b/examples/ts/dmf/inp2_prfo_traj.xyz @@ -0,0 +1,45 @@ +7 +Iteration 1 Energy = -153.8236291735 +C -0.2147666256 0.6722394547 -0.1385163499 +H -0.5332427238 1.3232290560 -0.9562142099 +O -0.3936878650 1.0386797900 1.0744972107 +C 0.2436850485 -0.6425531683 -0.2251432547 +H -0.2711418185 -0.3133657046 1.1373488622 +H 0.0982804764 -1.1964802399 -1.1482889868 +H 1.2128771518 -0.8900869621 0.2282743047 +7 +Iteration 2 Energy = -153.8239100940 +C -0.2108257892 0.6736459288 -0.1336467515 +H -0.5191184327 1.3255172658 -0.9528845566 +O -0.4269800890 1.0281716247 1.0774575415 +C 0.2748400083 -0.6344312359 -0.2299175713 +H -0.2412005142 -0.3016422174 1.1233397106 +H 0.1290518477 -1.1726877994 -1.1635637412 +H 1.2482683346 -0.8746324474 0.2061149519 +7 +Iteration 3 Energy = -153.8239115484 +C -0.2178743008 0.6712748086 -0.1341883251 +H -0.5403830201 1.3163328559 -0.9533089479 +O -0.4262064487 1.0280726519 1.0768776074 +C 0.2801391803 -0.6323578935 -0.2288131696 +H -0.2255049497 -0.2983292381 1.1292225448 +H 0.1310097284 -1.1758677597 -1.1588060914 +H 1.2605075859 -0.8603831825 0.1983172710 +7 +Iteration 4 Energy = -153.8239116749 +C -0.2192118710 0.6644896352 -0.1316009079 +H -0.5417670247 1.3094799731 -0.9506053899 +O -0.4274196336 1.0213257581 1.0794548790 +C 0.2787068383 -0.6390978676 -0.2263420492 +H -0.2269700477 -0.3050221755 1.1316283481 +H 0.1295676538 -1.1826107393 -1.1563018941 +H 1.2589536600 -0.8671425879 0.2007356605 +7 +Iteration 5 Energy = -153.8239116075 +C -0.2192139955 0.6644947034 -0.1316488081 +H -0.5417621192 1.3095817498 -0.9505801057 +O -0.4273655843 1.0212228426 1.0794484391 +C 0.2786353366 -0.6391088819 -0.2265331506 +H -0.2269819444 -0.3051403900 1.1314856993 +H 0.1294391004 -1.1825233708 -1.1565413980 +H 1.2588838569 -0.8672452163 0.2004913468 diff --git a/examples/ts/dmf/inp2_prfo_ts.xyz b/examples/ts/dmf/inp2_prfo_ts.xyz new file mode 100644 index 00000000..93417653 --- /dev/null +++ b/examples/ts/dmf/inp2_prfo_ts.xyz @@ -0,0 +1,9 @@ +7 +Iteration 5 Energy = -153.8239116075 +C -0.2192139955 0.6644947034 -0.1316488081 +H -0.5417621192 1.3095817498 -0.9505801057 +O -0.4273655843 1.0212228426 1.0794484391 +C 0.2786353366 -0.6391088819 -0.2265331506 +H -0.2269819444 -0.3051403900 1.1314856993 +H 0.1294391004 -1.1825233708 -1.1565413980 +H 1.2588838569 -0.8672452163 0.2004913468 diff --git a/examples/ts/dmf/inp3.inp b/examples/ts/dmf/inp3.inp new file mode 100644 index 00000000..669c157f --- /dev/null +++ b/examples/ts/dmf/inp3.inp @@ -0,0 +1,10 @@ +#model=fennix-bio1m +#ts(method=dmf,refine=prfo) +#device=gpu0 + +XYZ react.xyz + +XYZ prod.xyz + + + diff --git a/examples/ts/dmf/inp3.out b/examples/ts/dmf/inp3.out new file mode 100644 index 00000000..c3daadeb --- /dev/null +++ b/examples/ts/dmf/inp3.out @@ -0,0 +1,342 @@ + +********************************************************************** +* * +* M A P L E * +* * +* MAchine-learning Potential for Landscape Exploration * +* * +* * +* © 2025 University of Pittsburgh. All rights reserved. * +* Licensed under CC BY 4.0 for academic use. * +* * +* Principal Developer: Xujian Wang * +* * +********************************************************************** + + +Parsing # commands... +Global parameter: model = fennix-bio1m +Task set to 'ts' +Global parameter: device = gpu0 +Parsed configuration: +---------------------------------------- +Task: ts +model : fennix-bio1m +method : dmf +refine : prfo +device : gpu0 + + Coordinates +********************************************************************** + +Group 1 (from file: react.xyz) +-------------------- +1 C 0.826066 0.550860 -0.126179 +2 H 0.455445 1.241751 -0.878432 +3 O 0.568075 1.024651 1.118743 +4 C 1.441110 -0.587360 -0.436361 +5 H 0.909909 0.393232 1.766632 +6 H 1.591683 -0.859293 -1.474189 +7 H 1.808953 -1.273475 0.323724 + +Group 2 (from file: prod.xyz) +-------------------- +1 C 0.964601 0.915184 0.079478 +2 H 1.213995 1.461369 -0.856381 +3 O 0.558938 1.513833 1.046148 +4 C 1.173339 -0.574112 0.026877 +5 H 0.895519 -1.026143 0.981199 +6 H 0.571803 -1.005747 -0.781942 +7 H 2.223047 -0.794017 -0.201441 + +====================================================================== +Direct MaxFlux (DMF) transition-state search +====================================================================== +Input structures : 2 (2 endpoints + 0 intermediate guess) +beta : 10.0000 1/eV +movable points : 10 (total eval points = 12) +B-spline : nsegs=6, degree=3 +backend : numpy +update_teval : False +initial path : fbenm +ipopt output : False +mass weighted : False +convergence : tight + +Generating initial DMF path with FB-ENM... +FB-ENM initial path completed. + +Fixed endpoints: + Reactant E = 0.01074821 Eh + Product E = -0.00475003 Eh + dE(P-R) = -9.7253 kcal/mol + +Solving the direct MaxFlux variational problem (IPOPT)... + +IPOPT status : 0 (Algorithm terminated successfully at a locally optimal point, satisfying the convergence tolerances (can be specified by options).) +objective : 2.59370791 eV (internal soft-max barrier estimate) +IPOPT log : disabled + +--------------------------------------------------------------- +Starting DMF TS refinement with PRFO from t_max guess +--------------------------------------------------------------- + +Starting Transition State Search (TS) with RS-PRFO... +Hessian recalc interval: 1; update method: bofill +Trust radius adaptation: eta_shrink=0.75, eta_expand=1.75 +Convergence thresholds: f_max=0.002850, f_rms=0.001900, dp_max=0.003150, dp_rms=0.002100 + +---------------------------------------------------------------------- + Iteration: 1 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.2083 0.7052 -0.1783 +1 H -0.5224 1.4065 -0.9515 +2 O -0.4099 0.9764 1.0534 +3 C 0.2415 -0.6300 -0.2173 +4 H -0.3010 -0.3252 1.0762 +5 H 0.1520 -1.2278 -1.1187 +6 H 1.2131 -0.7715 0.2677 + + +Energy: 0.114851 Convergence criteria Is converged +Maximum Force: 0.019828 0.002850 No +RMS Force: 0.006798 0.001900 No +Maximum Displacement: 0.089047 0.003150 No +RMS Displacement: 0.037244 0.002100 No + +Model change: -3.103435e-03 Actual change: -2.768651e-03 rho: 0.892 +Trust radius (MW): 0.200000 Step norm (MW): 0.194937 On boundary: False + +---------------------------------------------------------------------- + Iteration: 2 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.2040 0.7151 -0.1859 +1 H -0.4682 1.4371 -0.9550 +2 O -0.4135 0.9637 1.0507 +3 C 0.2304 -0.6367 -0.1963 +4 H -0.2649 -0.2731 1.0611 +5 H 0.1476 -1.2133 -1.1179 +6 H 1.2668 -0.7069 0.1675 + + +Energy: 0.112231 Convergence criteria Is converged +Maximum Force: 0.016912 0.002850 No +RMS Force: 0.006728 0.001900 No +Maximum Displacement: 0.100237 0.003150 No +RMS Displacement: 0.035479 0.002100 No + +Model change: -2.868681e-03 Actual change: -2.617906e-03 rho: 0.913 +Trust radius (MW): 0.200000 Step norm (MW): 0.194948 On boundary: False + +---------------------------------------------------------------------- + Iteration: 3 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.1997 0.7282 -0.1942 +1 H -0.4032 1.4714 -0.9589 +2 O -0.4187 0.9488 1.0487 +3 C 0.2263 -0.6385 -0.1787 +4 H -0.2368 -0.2277 1.0445 +5 H 0.1009 -1.2437 -1.0794 +6 H 1.2989 -0.6528 0.0695 + + +Energy: 0.110447 Convergence criteria Is converged +Maximum Force: 0.012687 0.002850 No +RMS Force: 0.005381 0.001900 No +Maximum Displacement: 0.097991 0.003150 No +RMS Displacement: 0.036197 0.002100 No + +Model change: -2.126056e-03 Actual change: -1.794777e-03 rho: 0.844 +Trust radius (MW): 0.200000 Step norm (MW): 0.194940 On boundary: False + +---------------------------------------------------------------------- + Iteration: 4 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.1812 0.7357 -0.1993 +1 H -0.3118 1.5057 -0.9523 +2 O -0.4393 0.9401 1.0431 +3 C 0.2320 -0.6350 -0.1685 +4 H -0.2355 -0.2104 1.0564 +5 H 0.0340 -1.2810 -1.0266 +6 H 1.3128 -0.6599 0.0103 + + +Energy: 0.109643 Convergence criteria Is converged +Maximum Force: 0.003727 0.002850 No +RMS Force: 0.001888 0.001900 Yes +Maximum Displacement: 0.091467 0.003150 No +RMS Displacement: 0.033480 0.002100 No + +Model change: -7.268683e-04 Actual change: -7.655203e-04 rho: 1.053 +Trust radius (MW): 0.200000 Step norm (MW): 0.194945 On boundary: False + +---------------------------------------------------------------------- + Iteration: 5 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.1833 0.7383 -0.1942 +1 H -0.3043 1.5115 -0.9408 +2 O -0.4773 0.9260 1.0428 +3 C 0.2572 -0.6248 -0.1639 +4 H -0.2397 -0.2112 1.0571 +5 H 0.0549 -1.2722 -1.0152 +6 H 1.3389 -0.6399 -0.0023 + + +Energy: 0.109556 Convergence criteria Is converged +Maximum Force: 0.001708 0.002850 Yes +RMS Force: 0.000547 0.001900 Yes +Maximum Displacement: 0.038014 0.003150 No +RMS Displacement: 0.014742 0.002100 No + +Model change: -6.751200e-05 Actual change: -9.669435e-05 rho: 1.432 +Trust radius (MW): 0.200000 Step norm (MW): 0.194946 On boundary: False + +---------------------------------------------------------------------- + Iteration: 6 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.1831 0.7384 -0.1939 +1 H -0.3035 1.5119 -0.9402 +2 O -0.4775 0.9256 1.0423 +3 C 0.2573 -0.6245 -0.1635 +4 H -0.2394 -0.2106 1.0576 +5 H 0.0519 -1.2723 -1.0138 +6 H 1.3395 -0.6403 -0.0060 + + +Energy: 0.109539 Convergence criteria Is converged +Maximum Force: 0.000123 0.002850 Yes +RMS Force: 0.000060 0.001900 Yes +Maximum Displacement: 0.003712 0.003150 No +RMS Displacement: 0.001147 0.002100 Yes + +Model change: -1.944066e-06 Actual change: -2.511109e-05 rho: 12.917 +Trust radius (MW): 0.006250 Step norm (MW): 0.006106 On boundary: False + +---------------------------------------------------------------------- + Iteration: 7 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.1831 0.7384 -0.1939 +1 H -0.3034 1.5120 -0.9402 +2 O -0.4775 0.9256 1.0423 +3 C 0.2573 -0.6245 -0.1634 +4 H -0.2392 -0.2105 1.0577 +5 H 0.0514 -1.2724 -1.0135 +6 H 1.3397 -0.6405 -0.0066 + + +Energy: 0.109561 Convergence criteria Is converged +Maximum Force: 0.000109 0.002850 Yes +RMS Force: 0.000050 0.001900 Yes +Maximum Displacement: 0.000599 0.003150 Yes +RMS Displacement: 0.000197 0.002100 Yes + +Model change: -1.269334e-07 Actual change: 6.930521e-06 rho: -54.600 +Trust radius (MW): 0.001000 Step norm (MW): 0.000975 On boundary: False + + +---------------------------------------------------------------------- + Normal Termination + + +--------------------------------------------------------------- + DMF PATH SUMMARY +--------------------------------------------------------------- +Energies in Eh (dE vs reactant in kcal/mol). + +Point t_eval E(Eh) dE(kcal/mol) + 0 0.0000 0.010751 0.002 + 1 0.0909 0.032537 13.673 + 2 0.1818 0.051191 25.378 + 3 0.2727 0.076942 41.537 + 4 0.3636 0.071675 38.232 + 5 0.4545 0.092213 51.120 + 6 0.5455 0.091102 50.423 <= tmax / TS guess + 7 0.6364 0.045100 21.556 + 8 0.7273 0.029939 12.043 + 9 0.8182 0.021976 7.046 + 10 0.9091 0.006940 -2.390 + 11 1.0000 -0.004748 -9.724 + +--------------------------------------------------------------- + DMF TMAX / TS GUESS (highest point of path) +--------------------------------------------------------------- +t_max .... 0.5021 +E(t_max) .... 0.11760936 Eh +Forward barrier (t_max - R) .... 67.056 kcal/mol +Reverse barrier (t_max - P) .... 76.782 kcal/mol +max|F| at t_max guess .... 0.035668 Eh/Angstrom + +t_max / TS guess XYZ (Angstrom): +C -0.212848 0.699283 -0.168931 +H -0.573910 1.365094 -0.945482 +O -0.404317 0.984714 1.054741 +C 0.253633 -0.623267 -0.234931 +H -0.361204 -0.346823 1.042253 +H 0.167596 -1.252782 -1.104396 +H 1.131051 -0.826218 0.356748 + +--------------------------------------------------------------- + DMF-PRFO REFINEMENT +--------------------------------------------------------------- +Energy (refined TS) .... 0.10954603 Eh +max|F| (refined TS) .... 0.000140 Eh/Angstrom +RMS |F| (refined TS) .... 0.000086 Eh/Angstrom + +----------------------------------------- + REFINED TS STRUCTURE (ANGSTROEM) +----------------------------------------- +C -0.183064 0.738408 -0.193904 +H -0.303363 1.511972 -0.940152 +O -0.477537 0.925607 1.042316 +C 0.257334 -0.624481 -0.163419 +H -0.239229 -0.210485 1.057657 +H 0.051396 -1.272367 -1.013510 +H 1.339655 -0.640457 -0.006617 + +Wrote DMF MEP to : /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/ts/dmf/inp3_dmf_mep.xyz +Wrote DMF t_max to : /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/ts/dmf/inp3_dmf_tmax.xyz +Wrote t_max trajectory to : /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/ts/dmf/inp3_dmf_tmax_traj.xyz +Wrote refined TS structure to: /home/hungn/Desktop/MyRepo/MLP/MAPLE/examples/ts/dmf/inp3_dmf_refine_prfo_ts.xyz + + + +Program started: 2026-07-07 00:17:58 + +====================================================================== + TIMING SUMMARY +====================================================================== +Input Reading....................................... 1.135 s ( 1.9 %) + Settings Parsing.................................... 1.132 s ( 99.7 %) + Coordinate Section Parsing.......................... 0.002 s ( 0.2 %) + Post-Processing Expansion........................... 0.000 s ( 0.0 %) +MLP Initialization.................................. 0.830 s ( 1.4 %) +Job Dispatching..................................... 58.247 s ( 96.7 %) + Transition State Optimization....................... 58.247 s ( 100.0 %) +====================================================================== +Total wall time: 60.212 s +Total CPU time: 137.339 s +====================================================================== + +Program ended: 2026-07-07 00:18:59 +TOTAL RUN TIME: 0 days 0 hours 1 minutes 0 seconds 211 msec diff --git a/examples/ts/dmf/inp3_dmf_mep.xyz b/examples/ts/dmf/inp3_dmf_mep.xyz new file mode 100644 index 00000000..0a374c07 --- /dev/null +++ b/examples/ts/dmf/inp3_dmf_mep.xyz @@ -0,0 +1,108 @@ +7 +Image 0 Energy = 0.01075096 +C -0.2598259114 0.4808079854 -0.1681707189 +H -0.6304470545 1.1716989377 -0.9204230268 +O -0.5178163446 0.9545990372 1.0767522247 +C 0.3552182056 -0.6574127831 -0.4783526332 +H -0.1759825156 0.3231793443 1.7246408121 +H 0.5057918168 -0.9293453754 -1.5161798492 +H 0.7230618037 -1.3435271460 0.2817331914 +7 +Image 1 Energy = 0.03253706 +C -0.2681536658 0.4900903656 -0.2253036339 +H -0.5935389357 1.2576506259 -0.9742519851 +O -0.5734740370 0.8426158870 1.0713065170 +C 0.4483857301 -0.6062674807 -0.5644325306 +H -0.1452417081 0.2701468125 1.8153262261 +H 0.3610026277 -1.0503417404 -1.4889709997 +H 0.7710199887 -1.2038944699 0.3663264062 +7 +Image 2 Energy = 0.05119057 +C -0.2588478993 0.5204177594 -0.2686065672 +H -0.5631376515 1.3404780640 -0.9988912099 +O -0.5751650328 0.7455491691 1.0841483990 +C 0.4813893715 -0.5627544678 -0.5883813121 +H -0.1742976350 0.1705149976 1.7420266511 +H 0.2186754863 -1.1809093160 -1.3955264952 +H 0.8713833609 -1.0332962063 0.4252305342 +7 +Image 3 Energy = 0.07694174 +C -0.2398159933 0.5634495217 -0.2803529193 +H -0.5486980220 1.3879143989 -0.9924111739 +O -0.5321943766 0.7077337881 1.1015287708 +C 0.4479948442 -0.5449303270 -0.5397337753 +H -0.2431970818 0.0528741067 1.5471899262 +H 0.1334795153 -1.2703844178 -1.2763433738 +H 0.9824311143 -0.8966570706 0.4401225453 +7 +Image 4 Energy = 0.07167524 +C -0.2217395621 0.6128139671 -0.2545285388 +H -0.5477072540 1.3941233972 -0.9679127573 +O -0.4741580888 0.7557158527 1.1031151453 +C 0.3723255682 -0.5593881903 -0.4338932378 +H -0.3136269186 -0.0803133667 1.3134892915 +H 0.1167036539 -1.2979342882 -1.1738483426 +H 1.0682026014 -0.8250173719 0.4135784397 +7 +Image 5 Energy = 0.09221257 +C -0.2127415513 0.6670681098 -0.1997105397 +H -0.5600436199 1.3734721215 -0.9461182534 +O -0.4242522606 0.8906842274 1.0775787526 +C 0.2877841076 -0.5997438444 -0.3004826966 +H -0.3553662292 -0.2415226897 1.1149045560 +H 0.1493559322 -1.2720472342 -1.1156612328 +H 1.1152636212 -0.8179106903 0.3694894139 +7 +Image 6 Energy = 0.09110175 +C -0.2161987659 0.7314236931 -0.1437176330 +H -0.5905054110 1.3641675203 -0.9549558019 +O -0.3915982607 1.0783750821 1.0293311335 +C 0.2336608547 -0.6425075255 -0.1838058493 +H -0.3553510626 -0.4584374424 1.0006610287 +H 0.1764169190 -1.2384353874 -1.1046794643 +H 1.1435757265 -0.8345859401 0.3571665862 +7 +Image 7 Energy = 0.04510029 +C -0.2322890381 0.7992058075 -0.1001201990 +H -0.6078180634 1.3749361552 -0.9972216413 +O -0.3981504276 1.2767061290 0.9689653520 +C 0.2168660944 -0.6714353390 -0.0980664293 +H -0.3086632454 -0.7165965802 0.9756109115 +H 0.1600762169 -1.2147260524 -1.1127326957 +H 1.1699784631 -0.8480901201 0.3635647019 +7 +Image 8 Energy = 0.02993931 +C -0.2577196128 0.8516802573 -0.0668376766 +H -0.5490838817 1.3837344956 -1.0495644696 +O -0.4758346082 1.4394687818 0.9114564586 +C 0.2125469390 -0.6797119014 -0.0274191032 +H -0.2193648746 -0.9578226195 1.0021021190 +H 0.0852523951 -1.1889863692 -1.0856866111 +H 1.2042036431 -0.8483626447 0.3159492829 +7 +Image 9 Energy = 0.02197649 +C -0.2812940801 0.8747607102 -0.0447257524 +H -0.4080532223 1.3773660686 -1.0840320124 +O -0.6092374387 1.5279231062 0.8666002034 +C 0.2089101983 -0.6687894797 0.0287090847 +H -0.1183759819 -1.1208740455 1.0394530938 +H -0.0349942293 -1.1693564988 -1.0040160063 +H 1.2430447540 -0.8210298611 0.1980113893 +7 +Image 10 Energy = 0.00694005 +C -0.2879577657 0.8595425863 -0.0370285966 +H -0.2216587799 1.3509199649 -1.0741572451 +O -0.7497198364 1.5136531699 0.8407015961 +C 0.2040984814 -0.6453096991 0.0594662894 +H -0.0516007696 -1.1498608165 1.0506748946 +H -0.1678372588 -1.1759313148 -0.8760250565 +H 1.2746759289 -0.7530138906 0.0363681182 +7 +Image 11 Energy = -0.00474805 +C -0.2702992455 0.8093584902 -0.0473375717 +H -0.0647390286 1.3108303247 -1.0182232067 +O -0.8329106218 1.4040336480 0.8399190510 +C 0.2002942862 -0.6166693322 0.0492438624 +H -0.0508977937 -1.0294651628 1.0284006809 +H -0.2656519154 -1.2165610364 -0.7415565940 +H 1.2842043188 -0.6615269316 -0.1104462219 diff --git a/examples/ts/dmf/inp3_dmf_refine_prfo_ts.xyz b/examples/ts/dmf/inp3_dmf_refine_prfo_ts.xyz new file mode 100644 index 00000000..aa71342c --- /dev/null +++ b/examples/ts/dmf/inp3_dmf_refine_prfo_ts.xyz @@ -0,0 +1,9 @@ +7 +Image 0 Energy = 0.10954603 +C -0.1830637741 0.7384084632 -0.1939039642 +H -0.3033625249 1.5119719068 -0.9401515309 +O -0.4775373159 0.9256072712 1.0423155764 +C 0.2573336268 -0.6244808683 -0.1634192544 +H -0.2392292978 -0.2104852267 1.0576570716 +H 0.0513963551 -1.2723667562 -1.0135102237 +H 1.3396552540 -0.6404567615 -0.0066165431 diff --git a/examples/ts/dmf/inp3_dmf_tmax.xyz b/examples/ts/dmf/inp3_dmf_tmax.xyz new file mode 100644 index 00000000..fd7c4b81 --- /dev/null +++ b/examples/ts/dmf/inp3_dmf_tmax.xyz @@ -0,0 +1,9 @@ +7 +Image 0 Energy = 0.11760936 +C -0.2128484412 0.6992829897 -0.1689314702 +H -0.5739102823 1.3650939110 -0.9454824187 +O -0.4043174012 0.9847135639 1.0547405517 +C 0.2536327187 -0.6232669360 -0.2349314813 +H -0.3612044273 -0.3468232434 1.0422527600 +H 0.1675963799 -1.2527819715 -1.1043962689 +H 1.1310514535 -0.8262183136 0.3567483274 diff --git a/examples/ts/dmf/inp3_dmf_tmax_traj.xyz b/examples/ts/dmf/inp3_dmf_tmax_traj.xyz new file mode 100644 index 00000000..9b1bf2b8 --- /dev/null +++ b/examples/ts/dmf/inp3_dmf_tmax_traj.xyz @@ -0,0 +1,486 @@ +7 +Image 0 +C -0.2522311040 0.6270537872 -0.1481894238 +H -0.3885174555 1.2552526004 -1.0254799711 +O -0.7244666248 1.1992612122 0.9617658762 +C 0.2277602362 -0.6235960949 -0.2629488186 +H -0.1048311456 -0.3355905364 1.4739743834 +H 0.1256430014 -1.1203823814 -1.2242926870 +H 1.1166430923 -1.0019985871 0.2251706410 +7 +Image 1 +C -0.3006793403 0.6995217227 -0.1305199399 +H -0.4083587426 1.2508699696 -1.0304984074 +O -0.6583769961 1.1105645503 0.9552043903 +C 0.2641468194 -0.6502303962 -0.2656594390 +H -0.1301027253 -0.2791918846 1.4570999251 +H 0.1379631991 -1.1101960972 -1.2398003595 +H 1.0954077859 -1.0213378646 0.2541738304 +7 +Image 2 +C -0.2918439166 0.6716671135 -0.1370971540 +H -0.4149480258 1.2567957225 -1.0434806366 +O -0.6497598743 1.1105663391 0.9850007293 +C 0.2556256298 -0.6265807705 -0.2374960637 +H -0.1350481040 -0.2819214817 1.3949816549 +H 0.1300788724 -1.1103451807 -1.2307759750 +H 1.1058954185 -1.0201817423 0.2688674450 +7 +Image 3 +C -0.2900644900 0.6642980940 -0.1392058103 +H -0.4288501165 1.2603426242 -1.0534042594 +O -0.6202780597 1.0845358630 1.0116903839 +C 0.2531279761 -0.6170321754 -0.2187863454 +H -0.1510140445 -0.2727868591 1.3129820155 +H 0.1230884012 -1.1020514776 -1.2058708459 +H 1.1139903335 -1.0173060691 0.2925948616 +7 +Image 4 +C -0.2823075715 0.6594467544 -0.1447391380 +H -0.4305183387 1.2602504500 -1.0507401186 +O -0.6154506685 1.0794620480 1.0152155330 +C 0.2493043138 -0.6145212646 -0.2169337647 +H -0.1558884327 -0.2787548186 1.2911188768 +H 0.1188523545 -1.0972053525 -1.1883706146 +H 1.1160083431 -1.0086778167 0.2944492261 +7 +Image 5 +C -0.2671450847 0.6679371861 -0.1610153519 +H -0.4338804423 1.2642063706 -1.0435490859 +O -0.5793705401 1.0303156653 1.0254583620 +C 0.2445754279 -0.6068420439 -0.2035839925 +H -0.1852929723 -0.2925613816 1.2166967527 +H 0.0929512037 -1.0912298841 -1.1398406628 +H 1.1281624079 -0.9718259124 0.3058339783 +7 +Image 6 +C -0.2465746897 0.6675234369 -0.1612037334 +H -0.4307482456 1.2731242170 -1.0388709905 +O -0.5646935231 1.0069013693 1.0331975676 +C 0.2357095690 -0.6101448939 -0.1886789216 +H -0.2144739138 -0.3014995256 1.1679726335 +H 0.0705179544 -1.0985803614 -1.1090528371 +H 1.1502628488 -0.9373242423 0.2966362815 +7 +Image 7 +C -0.2335621454 0.6799295713 -0.1529627201 +H -0.4600624000 1.2897524586 -1.0359229970 +O -0.5338567648 0.9915868311 1.0334300518 +C 0.2461943905 -0.6360907193 -0.1697754873 +H -0.2418621717 -0.2875161605 1.1484938438 +H 0.0807590603 -1.1067839333 -1.1239849421 +H 1.1423900311 -0.9308780479 0.3007222507 +7 +Image 8 +C -0.2223887795 0.6885254848 -0.1576219984 +H -0.4750158754 1.2998135749 -1.0243122787 +O -0.5194246434 0.9973710295 1.0325820232 +C 0.2342645845 -0.6482123043 -0.1742590602 +H -0.2637110644 -0.2894826680 1.1551730689 +H 0.0908422929 -1.1213292890 -1.1340888430 +H 1.1554334853 -0.9266858280 0.3025270882 +7 +Image 9 +C -0.2050606620 0.6913778202 -0.1599100078 +H -0.4960653506 1.3206646450 -1.0027586474 +O -0.4851145400 0.9977297767 1.0302440815 +C 0.2196033360 -0.6582639967 -0.1705307603 +H -0.3098437698 -0.2950132380 1.1423661667 +H 0.1004352136 -1.1512595923 -1.1407037182 +H 1.1760457728 -0.9052354149 0.3012928855 +7 +Image 10 +C -0.2055781795 0.6865955280 -0.1646410475 +H -0.4998513492 1.3265815176 -0.9940209069 +O -0.4749163173 1.0040268098 1.0342001631 +C 0.2213968709 -0.6601075920 -0.1759437085 +H -0.3233989690 -0.2965805541 1.1430750614 +H 0.1071602119 -1.1622456942 -1.1408252394 +H 1.1751877321 -0.8982700151 0.2981556777 +7 +Image 11 +C -0.2134822337 0.6817492489 -0.1666571651 +H -0.5044625269 1.3419830360 -0.9714465439 +O -0.4440234785 1.0085475787 1.0389844357 +C 0.2243884118 -0.6636460497 -0.1883982463 +H -0.3575724789 -0.3037576230 1.1265931011 +H 0.1201208384 -1.1930095080 -1.1289184392 +H 1.1750314678 -0.8718666829 0.2898428576 +7 +Image 12 +C -0.2214941426 0.6716753771 -0.1611384415 +H -0.5027803083 1.3487550413 -0.9668438017 +O -0.4336532278 1.0107493236 1.0422305825 +C 0.2240313253 -0.6523254071 -0.1970481909 +H -0.3611664739 -0.3085044318 1.1187343532 +H 0.1292471534 -1.2095123395 -1.1227374822 +H 1.1658156739 -0.8608375637 0.2868029806 +7 +Image 13 +C -0.2226279595 0.6794583984 -0.1640754604 +H -0.5036242895 1.3517441427 -0.9640831243 +O -0.4273535216 1.0055348321 1.0478874291 +C 0.2206561164 -0.6538209368 -0.1994516586 +H -0.3619548412 -0.3121000712 1.1097950028 +H 0.1328899691 -1.2189133719 -1.1182624718 +H 1.1620145263 -0.8519029934 0.2881902831 +7 +Image 14 +C -0.2190688466 0.6904780785 -0.1630106252 +H -0.5114842461 1.3607938640 -0.9606152584 +O -0.4121610729 0.9921987367 1.0531673108 +C 0.2110422812 -0.6560418324 -0.2040385834 +H -0.3658125305 -0.3143419644 1.0954243216 +H 0.1415799320 -1.2350369515 -1.1151265475 +H 1.1559044830 -0.8380499309 0.2941993820 +7 +Image 15 +C -0.2139818688 0.6934150653 -0.1644061125 +H -0.5118266505 1.3658178810 -0.9643116201 +O -0.4149573054 0.9848462890 1.0563161187 +C 0.2061963870 -0.6534052234 -0.2036859947 +H -0.3560069139 -0.3204840589 1.0894899928 +H 0.1394894843 -1.2392834547 -1.1122276195 +H 1.1510868673 -0.8309064982 0.2988252353 +7 +Image 16 +C -0.2130077339 0.6946470201 -0.1656900458 +H -0.5134147457 1.3724448557 -0.9616611712 +O -0.4115355620 0.9790396064 1.0561262161 +C 0.2064949304 -0.6519941104 -0.2067835832 +H -0.3534497977 -0.3251012218 1.0853431008 +H 0.1391230763 -1.2467504217 -1.1104958045 +H 1.1457898326 -0.8222857283 0.3031612879 +7 +Image 17 +C -0.2128569855 0.6930471894 -0.1674197003 +H -0.5122788471 1.3777969303 -0.9606255985 +O -0.4164592201 0.9759193747 1.0516591664 +C 0.2106335871 -0.6496425903 -0.2110575899 +H -0.3438544118 -0.3312125163 1.0880157602 +H 0.1330101729 -1.2473444938 -1.1104270818 +H 1.1418057046 -0.8185638940 0.3098550438 +7 +Image 18 +C -0.2166343912 0.6893171468 -0.1703759785 +H -0.5105657336 1.3798778056 -0.9578863423 +O -0.4217119281 0.9784457065 1.0480630646 +C 0.2176263440 -0.6476455194 -0.2146145296 +H -0.3382211790 -0.3337782894 1.0941194515 +H 0.1283741430 -1.2454926602 -1.1134734157 +H 1.1411327449 -0.8207241898 0.3141677500 +7 +Image 19 +C -0.2212015904 0.6887891164 -0.1704715052 +H -0.5107959805 1.3873516611 -0.9506866013 +O -0.4180966043 0.9764475136 1.0460760345 +C 0.2209060344 -0.6462653501 -0.2231265168 +H -0.3384483892 -0.3382337496 1.0901767872 +H 0.1272390129 -1.2551141346 -1.1112883590 +H 1.1403975173 -0.8129750568 0.3193201607 +7 +Image 20 +C -0.2243047092 0.6868345325 -0.1692548943 +H -0.5086162829 1.3849022837 -0.9501725293 +O -0.4225968569 0.9804736462 1.0444665318 +C 0.2242765707 -0.6455149405 -0.2239443509 +H -0.3379791537 -0.3361011208 1.0938606819 +H 0.1253886924 -1.2529935338 -1.1128952770 +H 1.1438317397 -0.8176008675 0.3179398378 +7 +Image 21 +C -0.2249584533 0.6875202237 -0.1707355687 +H -0.5082565137 1.3852243552 -0.9490566882 +O -0.4232375782 0.9805509175 1.0465427569 +C 0.2254680352 -0.6451423167 -0.2236486264 +H -0.3384609988 -0.3358453163 1.0925625802 +H 0.1252584361 -1.2555906759 -1.1125857340 +H 1.1441870726 -0.8167171875 0.3169212803 +7 +Image 22 +C -0.2265990705 0.6878937746 -0.1705407117 +H -0.5076979416 1.3869097755 -0.9467419918 +O -0.4244748883 0.9805972987 1.0478921051 +C 0.2276469124 -0.6440479554 -0.2245991193 +H -0.3394732815 -0.3356554482 1.0898248469 +H 0.1245986444 -1.2608040796 -1.1112532526 +H 1.1459996251 -0.8148933657 0.3154181233 +7 +Image 23 +C -0.2277553998 0.6885344848 -0.1697002659 +H -0.5077940570 1.3894480904 -0.9441695623 +O -0.4255557706 0.9799312309 1.0489000476 +C 0.2293415444 -0.6435395808 -0.2260459011 +H -0.3412224784 -0.3354413743 1.0859406810 +H 0.1241765646 -1.2663150481 -1.1083651985 +H 1.1488095968 -0.8126178029 0.3134401992 +7 +Image 24 +C -0.2284362827 0.6902297660 -0.1689031459 +H -0.5089809994 1.3933827542 -0.9413708151 +O -0.4288307994 0.9777293569 1.0507433082 +C 0.2322077106 -0.6421912000 -0.2267824438 +H -0.3427161038 -0.3345974320 1.0808051449 +H 0.1239286643 -1.2739860208 -1.1040581206 +H 1.1528278105 -0.8105672244 0.3095660724 +7 +Image 25 +C -0.2265364780 0.6922336193 -0.1677994190 +H -0.5115042836 1.3940820646 -0.9424037099 +O -0.4323930780 0.9767313918 1.0513113528 +C 0.2318991110 -0.6425088570 -0.2244978506 +H -0.3430060708 -0.3340968866 1.0785173028 +H 0.1247803659 -1.2736968239 -1.1009459582 +H 1.1567604335 -0.8127445083 0.3058182821 +7 +Image 26 +C -0.2233118230 0.6943288604 -0.1665697242 +H -0.5162201513 1.3947100253 -0.9441549607 +O -0.4349190615 0.9729017775 1.0521022016 +C 0.2315787949 -0.6419518918 -0.2220527223 +H -0.3435942968 -0.3322749986 1.0759896473 +H 0.1269365001 -1.2724095705 -1.0973656950 +H 1.1595300376 -0.8153042022 0.3020512532 +7 +Image 27 +C -0.2212201813 0.6952805763 -0.1667112406 +H -0.5203071319 1.3918878852 -0.9463847605 +O -0.4344990969 0.9721156221 1.0514807212 +C 0.2308869320 -0.6422559637 -0.2195855955 +H -0.3434050237 -0.3323561730 1.0767942698 +H 0.1294034852 -1.2652814465 -1.0970899035 +H 1.1591410166 -0.8193905003 0.3014965091 +7 +Image 28 +C -0.2199193171 0.6941982961 -0.1673666017 +H -0.5265460054 1.3866905405 -0.9474865714 +O -0.4326757088 0.9728586045 1.0515152172 +C 0.2319761985 -0.6400533991 -0.2176035737 +H -0.3438119152 -0.3331777505 1.0769430743 +H 0.1330062958 -1.2557209545 -1.0980817162 +H 1.1579704522 -0.8247953370 0.3020801715 +7 +Image 29 +C -0.2200789284 0.6920719219 -0.1658903545 +H -0.5320864685 1.3782887314 -0.9498317500 +O -0.4274984456 0.9764618510 1.0501038170 +C 0.2332803915 -0.6392785119 -0.2181908210 +H -0.3433420802 -0.3342563758 1.0802129369 +H 0.1365127024 -1.2424613620 -1.1044255553 +H 1.1532128288 -0.8308262546 0.3080217269 +7 +Image 30 +C -0.2212959436 0.6910967300 -0.1670203176 +H -0.5331557803 1.3754857645 -0.9480549426 +O -0.4259819168 0.9791900638 1.0528751001 +C 0.2355357922 -0.6377510632 -0.2197665547 +H -0.3438841478 -0.3351859773 1.0787732062 +H 0.1367838532 -1.2422638104 -1.1075067938 +H 1.1519981431 -0.8305717074 0.3107003023 +7 +Image 31 +C -0.2235131856 0.6893213397 -0.1627577814 +H -0.5363399933 1.3704142440 -0.9446975898 +O -0.4225539931 0.9835304936 1.0553896658 +C 0.2405968452 -0.6339606868 -0.2252263975 +H -0.3455380858 -0.3366628197 1.0741172274 +H 0.1372002493 -1.2435499734 -1.1133280275 +H 1.1501481633 -0.8290925974 0.3165029029 +7 +Image 32 +C -0.2231149223 0.6909997918 -0.1624594211 +H -0.5368116716 1.3699623018 -0.9448395049 +O -0.4220326530 0.9835042131 1.0556084325 +C 0.2415687897 -0.6352006242 -0.2280625589 +H -0.3453504678 -0.3372310864 1.0753011722 +H 0.1367903981 -1.2439247949 -1.1143595831 +H 1.1489505269 -0.8281098012 0.3188114633 +7 +Image 33 +C -0.2205235198 0.6928267056 -0.1606574180 +H -0.5413175546 1.3680372499 -0.9444197505 +O -0.4201923527 0.9845441750 1.0568664546 +C 0.2438105897 -0.6341108592 -0.2318924197 +H -0.3457181291 -0.3403325026 1.0737802963 +H 0.1375636005 -1.2443795654 -1.1168172082 +H 1.1463773661 -0.8265852032 0.3231400455 +7 +Image 34 +C -0.2172141802 0.6936714225 -0.1603579888 +H -0.5455709003 1.3674265983 -0.9452027143 +O -0.4181702250 0.9833771848 1.0568723302 +C 0.2443628530 -0.6314610653 -0.2324949298 +H -0.3453308745 -0.3426496238 1.0730712584 +H 0.1388927219 -1.2439994069 -1.1180364020 +H 1.1430306050 -0.8263651095 0.3261484462 +7 +Image 35 +C -0.2152182489 0.6952791591 -0.1615781119 +H -0.5509297047 1.3650306210 -0.9457834658 +O -0.4147043487 0.9829246165 1.0568483038 +C 0.2438358418 -0.6303333762 -0.2314516312 +H -0.3450102717 -0.3448865056 1.0708880251 +H 0.1423439366 -1.2389047232 -1.1176428218 +H 1.1396827956 -0.8291097915 0.3287197018 +7 +Image 36 +C -0.2143533694 0.6953550024 -0.1627107450 +H -0.5568481766 1.3629413029 -0.9467068088 +O -0.4103753993 0.9825536827 1.0574306719 +C 0.2434618558 -0.6286655473 -0.2303376249 +H -0.3450644679 -0.3458245544 1.0674225773 +H 0.1464591581 -1.2331216068 -1.1168905883 +H 1.1367203991 -0.8332382795 0.3317925178 +7 +Image 37 +C -0.2152403665 0.6958205640 -0.1629453510 +H -0.5623121066 1.3607882198 -0.9467935814 +O -0.4059388950 0.9827864972 1.0577550036 +C 0.2442536446 -0.6277075392 -0.2288674612 +H -0.3461979976 -0.3451462388 1.0631640200 +H 0.1507102986 -1.2284654240 -1.1165232242 +H 1.1347254225 -0.8380760791 0.3342105943 +7 +Image 38 +C -0.2155602609 0.6957485141 -0.1628466495 +H -0.5643513287 1.3600008794 -0.9459193430 +O -0.4046115925 0.9844130529 1.0589412924 +C 0.2452661779 -0.6272667718 -0.2296665852 +H -0.3477999138 -0.3446816643 1.0608103099 +H 0.1520562768 -1.2287517472 -1.1167013973 +H 1.1350006412 -0.8394622631 0.3353823728 +7 +Image 39 +C -0.2159339805 0.6961392024 -0.1601583605 +H -0.5684075219 1.3585210649 -0.9431230948 +O -0.4021959505 0.9882486875 1.0596208634 +C 0.2491203503 -0.6259451688 -0.2322316364 +H -0.3531300470 -0.3427847788 1.0558424527 +H 0.1541242443 -1.2331484732 -1.1173707085 +H 1.1364229054 -0.8410305340 0.3374204842 +7 +Image 40 +C -0.2147847167 0.6966005412 -0.1609669243 +H -0.5695101934 1.3586139907 -0.9415974281 +O -0.4021213380 0.9896500329 1.0609023092 +C 0.2510554154 -0.6257563594 -0.2335519989 +H -0.3558907764 -0.3426222544 1.0549062761 +H 0.1541098881 -1.2365013652 -1.1172844008 +H 1.1371417209 -0.8399845857 0.3375921669 +7 +Image 41 +C -0.2113282856 0.6973501229 -0.1605625197 +H -0.5732944787 1.3590143235 -0.9400556553 +O -0.4006802994 0.9907660916 1.0610408170 +C 0.2529565518 -0.6248851669 -0.2355491924 +H -0.3604203289 -0.3434165259 1.0526211067 +H 0.1551663158 -1.2402596245 -1.1161472627 +H 1.1376005250 -0.8385692207 0.3386527063 +7 +Image 42 +C -0.2090485835 0.6990159696 -0.1610289381 +H -0.5747607899 1.3595507920 -0.9391751435 +O -0.4001101724 0.9901040769 1.0603018232 +C 0.2544100038 -0.6249126744 -0.2366690766 +H -0.3630934714 -0.3438902089 1.0522795305 +H 0.1551059524 -1.2436307945 -1.1148791089 +H 1.1374970610 -0.8362371607 0.3391709134 +7 +Image 43 +C -0.2074384564 0.6995470936 -0.1624670586 +H -0.5752511980 1.3604255095 -0.9394294319 +O -0.3995083443 0.9880378281 1.0595176865 +C 0.2539066607 -0.6243181159 -0.2358757130 +H -0.3636534154 -0.3448308705 1.0514666437 +H 0.1549451603 -1.2449389666 -1.1127344501 +H 1.1369995930 -0.8339224782 0.3395223235 +7 +Image 44 +C -0.2067629731 0.7001057063 -0.1630297000 +H -0.5770929630 1.3608620152 -0.9389421381 +O -0.3977657424 0.9868228361 1.0593980045 +C 0.2543391033 -0.6239054781 -0.2360879145 +H -0.3655017283 -0.3449739302 1.0478833893 +H 0.1559269654 -1.2464809885 -1.1101106122 +H 1.1368573380 -0.8324301608 0.3408889709 +7 +Image 45 +C -0.2083232104 0.7002062063 -0.1647429692 +H -0.5756932410 1.3622025076 -0.9406157838 +O -0.3974309631 0.9844361692 1.0588005378 +C 0.2531442206 -0.6243164192 -0.2344461936 +H -0.3636565803 -0.3455287113 1.0465379675 +H 0.1555291066 -1.2468930111 -1.1078033106 +H 1.1364306677 -0.8301067414 0.3422697519 +7 +Image 46 +C -0.2090436211 0.6996213189 -0.1648059194 +H -0.5777086836 1.3628197344 -0.9399934166 +O -0.3954651645 0.9843913352 1.0594348607 +C 0.2541097638 -0.6233215636 -0.2351189318 +H -0.3657614964 -0.3449570473 1.0416843825 +H 0.1571536939 -1.2494230764 -1.1060938144 +H 1.1367155078 -0.8291307011 0.3448928389 +7 +Image 47 +C -0.2114234776 0.6997453973 -0.1652117785 +H -0.5786564476 1.3634591394 -0.9398095567 +O -0.3940996132 0.9851798667 1.0602411479 +C 0.2551258411 -0.6235121604 -0.2357796904 +H -0.3667885869 -0.3448509894 1.0378228882 +H 0.1588431790 -1.2515827274 -1.1053718207 +H 1.1369991051 -0.8284385262 0.3481088103 +7 +Image 48 +C -0.2137489083 0.6987175979 -0.1654308543 +H -0.5780780581 1.3647249546 -0.9404735676 +O -0.3942620828 0.9854765597 1.0601273485 +C 0.2558718976 -0.6229991105 -0.2363390990 +H -0.3663006550 -0.3448447987 1.0362691635 +H 0.1600381550 -1.2538056779 -1.1052697539 +H 1.1364796516 -0.8272695250 0.3511167628 +7 +Image 49 +C -0.2157614270 0.6977898557 -0.1661426528 +H -0.5774841527 1.3661645578 -0.9412147877 +O -0.3953321997 0.9862902948 1.0594551343 +C 0.2565285350 -0.6220702620 -0.2372054122 +H -0.3658069667 -0.3456160939 1.0347459098 +H 0.1626118689 -1.2567862016 -1.1049492255 +H 1.1352443423 -0.8257721509 0.3553110342 +7 +Image 50 +C -0.2159744488 0.6980663643 -0.1667396231 +H -0.5765273641 1.3664234534 -0.9419072268 +O -0.3968710260 0.9861737411 1.0585528001 +C 0.2563964825 -0.6223924789 -0.2374086449 +H -0.3647128398 -0.3460408038 1.0362354994 +H 0.1634848099 -1.2568410846 -1.1049668512 +H 1.1342043864 -0.8253891916 0.3562340465 +7 +Image 51 +C -0.2146529005 0.6980941762 -0.1682974674 +H -0.5743951562 1.3667787661 -0.9442554455 +O -0.4012395734 0.9856109942 1.0558749702 +C 0.2548859071 -0.6221028599 -0.2359496422 +H -0.3617060658 -0.3475716980 1.0402056431 +H 0.1656503189 -1.2560050579 -1.1049131813 +H 1.1314574699 -0.8248043208 0.3573351230 +7 +Image 52 +C -0.2138494628 0.6988706283 -0.1689714796 +H -0.5740092096 1.3661255685 -0.9446286250 +O -0.4026787227 0.9851097904 1.0554548797 +C 0.2544176476 -0.6228799247 -0.2358461563 +H -0.3612712343 -0.3473510058 1.0414302919 +H 0.1663699808 -1.2547176203 -1.1044897295 +H 1.1310210010 -0.8251574363 0.3570508187 +7 +Image 53 +C -0.2128482659 0.6992799737 -0.1689340811 +H -0.5739087833 1.3650943243 -0.9454819641 +O -0.4043189380 0.9847047301 1.0547428341 +C 0.2536351897 -0.6232649302 -0.2349368827 +H -0.3612044698 -0.3468130647 1.0422579567 +H 0.1675950888 -1.2527835465 -1.1043966721 +H 1.1310501785 -0.8262174866 0.3567488093 diff --git a/examples/ts/dmf/inp3_prfo_traj.xyz b/examples/ts/dmf/inp3_prfo_traj.xyz new file mode 100644 index 00000000..85bf7bf0 --- /dev/null +++ b/examples/ts/dmf/inp3_prfo_traj.xyz @@ -0,0 +1,63 @@ +7 +Iteration 1 Energy = 0.1148507615 +C -0.2082972403 0.7051679748 -0.1783442902 +H -0.5223722465 1.4064670974 -0.9515034808 +O -0.4098549293 0.9763905875 1.0533667466 +C 0.2414957088 -0.6300210536 -0.2173384098 +H -0.3010012295 -0.3251769579 1.0762134790 +H 0.1520005277 -1.2277997243 -1.1187166542 +H 1.2131337014 -0.7715291785 0.2677012609 +7 +Iteration 2 Energy = 0.1122306214 +C -0.2040429507 0.7151435039 -0.1859174937 +H -0.4682382037 1.4371312635 -0.9550491307 +O -0.4134682818 0.9636998794 1.0506972263 +C 0.2303524654 -0.6366927906 -0.1963171756 +H -0.2649073035 -0.2730696295 1.0611172258 +H 0.1476049937 -1.2133082410 -1.1178778723 +H 1.2668103751 -0.7068874233 0.1674642029 +7 +Iteration 3 Energy = 0.1104469277 +C -0.1996654360 0.7282095902 -0.1941996300 +H -0.4032478275 1.4713971257 -0.9588976038 +O -0.4186947830 0.9488061757 1.0487211679 +C 0.2263306750 -0.6385339065 -0.1787022423 +H -0.2368182653 -0.2277286503 1.0444700627 +H 0.1009415839 -1.2437116840 -1.0793868495 +H 1.2989151342 -0.6528292457 0.0694732161 +7 +Iteration 4 Energy = 0.1096434866 +C -0.1811950335 0.7357482616 -0.1993123359 +H -0.3117808933 1.5056880509 -0.9523096550 +O -0.4393056708 0.9400753240 1.0431395619 +C 0.2319816896 -0.6349802392 -0.1685209698 +H -0.2354659079 -0.2103652093 1.0564089857 +H 0.0339792744 -1.2809741159 -1.0266179310 +H 1.3128000238 -0.6598630488 0.0102747881 +7 +Iteration 5 Energy = 0.1095556679 +C -0.1832853010 0.7382557351 -0.1941683192 +H -0.3043104020 1.5114774965 -0.9408263476 +O -0.4773194138 0.9259823424 1.0427727121 +C 0.2571569550 -0.6247878027 -0.1638847842 +H -0.2397399388 -0.2111803819 1.0571376174 +H 0.0548527028 -1.2721945535 -1.0152017904 +H 1.3389413192 -0.6399089185 -0.0023053494 +7 +Iteration 6 Energy = 0.1095388016 +C -0.1830998923 0.7383789142 -0.1938936686 +H -0.3035432678 1.5119263228 -0.9402056913 +O -0.4774904935 0.9256487951 1.0423316540 +C 0.2573068143 -0.6245058584 -0.1634687889 +H -0.2393932546 -0.2106322406 1.0575806500 +H 0.0518913099 -1.2723196265 -1.0137670983 +H 1.3395110777 -0.6403210175 -0.0060170977 +7 +Iteration 7 Energy = 0.1095612403 +C -0.1830637741 0.7384084632 -0.1939039642 +H -0.3033625249 1.5119719068 -0.9401515309 +O -0.4775373159 0.9256072712 1.0423155764 +C 0.2573336268 -0.6244808683 -0.1634192544 +H -0.2392292978 -0.2104852267 1.0576570716 +H 0.0513963551 -1.2723667562 -1.0135102237 +H 1.3396552540 -0.6404567615 -0.0066165431 diff --git a/examples/ts/dmf/inp3_prfo_ts.xyz b/examples/ts/dmf/inp3_prfo_ts.xyz new file mode 100644 index 00000000..5d607a5c --- /dev/null +++ b/examples/ts/dmf/inp3_prfo_ts.xyz @@ -0,0 +1,9 @@ +7 +Iteration 7 Energy = 0.1095612403 +C -0.1830637741 0.7384084632 -0.1939039642 +H -0.3033625249 1.5119719068 -0.9401515309 +O -0.4775373159 0.9256072712 1.0423155764 +C 0.2573336268 -0.6244808683 -0.1634192544 +H -0.2392292978 -0.2104852267 1.0576570716 +H 0.0513963551 -1.2723667562 -1.0135102237 +H 1.3396552540 -0.6404567615 -0.0066165431 diff --git a/examples/ts/dmf/prod.xyz b/examples/ts/dmf/prod.xyz new file mode 100644 index 00000000..93a727bb --- /dev/null +++ b/examples/ts/dmf/prod.xyz @@ -0,0 +1,9 @@ +8 +O= + C 0.96460134702489 0.91518380393478 0.07947825716978 + H 1.21399497580986 1.46136946883138 -0.85638068370421 + O 0.55893757404208 1.51383346474746 1.04614774846581 + C 1.17333868007576 -0.57411247681117 0.02687683451993 + H 0.89551921113557 -1.02614297338108 0.98119895353925 + H 0.57180295172992 -1.00574741693339 -0.78194164166625 + H 2.22304683018191 -0.79401703038798 -0.20144064832430 diff --git a/examples/ts/dmf/react.xyz b/examples/ts/dmf/react.xyz new file mode 100644 index 00000000..85663dd0 --- /dev/null +++ b/examples/ts/dmf/react.xyz @@ -0,0 +1,9 @@ +8 +OH + C 0.82606574148010 0.55086039108041 -0.12617945891172 + H 0.45544459832603 1.24175134345121 -0.87843176681328 + O 0.56807530830522 1.02465144289647 1.11874348469907 + C 1.44110985840975 -0.58736037739486 -0.43636137324384 + H 0.90990913730383 0.39323174998265 1.76663207206389 + H 1.59168346964402 -0.85929296968553 -1.47418858923956 + H 1.80895345653104 -1.27347474033034 0.32372445144544 diff --git a/examples/ts/neb/inp3.out b/examples/ts/neb/inp3.out new file mode 100644 index 00000000..48a351c8 --- /dev/null +++ b/examples/ts/neb/inp3.out @@ -0,0 +1 @@ +ERROR: Input file 'inp3.inp' not found diff --git a/maple/function/calculator/aimnet/_aimnet2_calculator.py b/maple/function/calculator/aimnet/_aimnet2_calculator.py index 14aef2dd..d6a7f5ab 100644 --- a/maple/function/calculator/aimnet/_aimnet2_calculator.py +++ b/maple/function/calculator/aimnet/_aimnet2_calculator.py @@ -10,6 +10,16 @@ from ..calculator_base import CalcABC, register_calculator +def _aimnet_atomic_charges(model_output, n_atoms: int) -> np.ndarray: + charges = model_output["charges"].detach().cpu().numpy() + charges = np.asarray(charges, dtype=float).reshape(-1) + if charges.size < n_atoms: + raise ValueError( + f"AIMNet2 returned {charges.size} charges for {n_atoms} atoms." + ) + return charges[:n_atoms].copy() + + # -------------------------------------------- # Build dense neighbor list (N+1, M) sentinel padded # -------------------------------------------- @@ -65,7 +75,7 @@ def maybe_pad_dim0(a: torch.Tensor, N: int, value=0.0) -> torch.Tensor: # ========================================================== @register_calculator class AIMNet2Calculator(CalcABC): - implemented_properties = ['energy', 'forces', 'free_energy', 'hessian'] + implemented_properties = ['energy', 'forces', 'free_energy', 'hessian', 'charges'] MODEL_NAMES = ('aimnet2', 'aimnet2nse') MODEL_ENERGY_UNIT = 'eV' @@ -97,6 +107,7 @@ def __init__(self, device: torch.device, ): super().__init__() self.device = device + self.model_name = str(model).strip().lower() # Load model if model_path is None: @@ -162,7 +173,9 @@ def calculate(self, atoms=None, properties=['energy'], system_changes=all_change data = self._build_data(coord, atoms) # Pure model energy in eV; _finalize_results handles eV→Ha + solvent. - energy_eV = self._forward_energy(data) + with torch.jit.optimized_execution(False): + model_output = self.model(data) + energy_eV = model_output['energy'].sum() if 'forces' in properties: grad_full = torch.autograd.grad( @@ -182,6 +195,8 @@ def calculate(self, atoms=None, properties=['energy'], system_changes=all_change hessian = self.get_hessian(atoms) self._finalize_results(atoms, energy=energy_eV.item(), forces=forces_np, hessian=hessian) + if 'charges' in properties: + self.results['charges'] = _aimnet_atomic_charges(model_output, len(atoms)) def _build_data(self, coord: torch.Tensor, atoms) -> Dict[str, torch.Tensor]: Z = torch.tensor(atoms.get_atomic_numbers(), dtype=torch.int32, device=self.device) diff --git a/maple/function/calculator/fennol/__init__.py b/maple/function/calculator/fennol/__init__.py new file mode 100644 index 00000000..b3206b53 --- /dev/null +++ b/maple/function/calculator/fennol/__init__.py @@ -0,0 +1,3 @@ +from ._fennol_calculator import FeNNolCalculator + +__all__ = ["FeNNolCalculator"] diff --git a/maple/function/calculator/fennol/_fennol_calculator.py b/maple/function/calculator/fennol/_fennol_calculator.py new file mode 100644 index 00000000..0b1c0fd2 --- /dev/null +++ b/maple/function/calculator/fennol/_fennol_calculator.py @@ -0,0 +1,141 @@ +from __future__ import annotations + +from pathlib import Path + +import numpy as np + +from ..calculator_base import CalcABC, EV2HARTREE, register_calculator + + +_FENNOL_MODEL_FILES = { + "fennix-bio1s": "fennix-bio1S-finetuneIons.fnx", + "fennix-bio1m": "fennix-bio1M-finetuneIons.fnx", +} + +@register_calculator +class FeNNolCalculator(CalcABC): + implemented_properties = ["energy", "forces", "free_energy", "hessian"] + + MODEL_NAMES = ("fennol", "fennix-bio1s", "fennix-bio1m") + MODEL_ENERGY_UNIT = "eV" + SUPPORTED_HESSIAN_MODES = ("analytic", "numerical") + SUPPORTS_CHARGE_MULT = True + SUPPORTS_PBC = False + CHECKPOINT_FILENAME = None + REQUIRES_LOCAL_MODEL_FILE = False + LOCAL_MODEL_FILENAMES = _FENNOL_MODEL_FILES + OPTION_KEYS = ("use_float64",) + MODEL_PATH_OPTION = "model_path" + + @staticmethod + def model_filename(model: str) -> str: + key = str(model).strip().lower() + try: + return _FENNOL_MODEL_FILES[key] + except KeyError as exc: + raise ValueError(f"Unknown built-in FeNNol model name: {model!r}") from exc + + @classmethod + def build_kwargs_from_options(cls, model, model_options, *, resolved_model_path=None): + kwargs = {"model_path": resolved_model_path} + use_float64 = model_options.get("use_float64") + if use_float64 is not None: + kwargs["use_float64"] = str(use_float64).strip().lower() in {"1", "true", "yes", "on",} + return kwargs + + @staticmethod + def _load_runtime(model_path: str, *, use_float64: bool): + from ._runtime import load_fennol_runtime + + return load_fennol_runtime(model_path, use_float64=use_float64) + + def __init__( + self, + device=None, + model: str = "fennix-bio1s", + model_path: str | None = None, + implicit: str = "none", + solvent: str = "none", + use_float64: bool = False, + ): + super().__init__() + self.device = device + if model_path is None: + if str(model).strip().lower() == "fennol": + raise ValueError("Generic #model=fennol requires model_path=/path/to/model.fnx.") + model_dir = Path(__file__).resolve().parents[1] / "model" + model_path = str(model_dir / self.model_filename(model)) + self.model_path = str(model_path) + self.runtime = self._load_runtime(self.model_path, use_float64=use_float64) + self.hessian = "analytic" + self.implicit_solv_init(implicit=implicit, solvent=solvent) + + def _runtime_unit(self) -> str: + return getattr(self.runtime, "energy_unit", self.MODEL_ENERGY_UNIT) + + @staticmethod + def _validate_multiplicity(atoms) -> None: + mult = getattr(atoms, "info", {}).get("mult", None) + if mult is None: + return + if int(float(mult)) != 1: + raise ValueError( + "FeNNol accepts total charge but this MAPLE runtime has no spin/multiplicity " + "input; use mult=1." + ) + + def calculate(self, atoms=None, properties=None, system_changes=None): + properties = self._normalize_properties(properties) + if system_changes is None: + atoms = super().calculate(atoms, properties) + else: + atoms = super().calculate(atoms, properties, system_changes) + self._validate_multiplicity(atoms) + total_charge = self._total_charge_from_atoms(atoms) + + needs_forces = "forces" in properties + needs_hessian = "hessian" in properties + if needs_forces: + energy, forces, _ = self.runtime.energy_forces(atoms, total_charge) + else: + energy, _ = self.runtime.energy(atoms, total_charge) + forces = None + + hessian = None + if needs_hessian: + hessian = np.asarray(self.get_hessian(atoms), dtype=float) + + self._finalize_results(atoms, energy=energy, forces=forces, hessian=hessian, unit=self._runtime_unit()) + + def _analytic_hessian(self, atoms) -> np.ndarray: + self._validate_multiplicity(atoms) + hessian = np.asarray( + self.runtime.hessian(atoms, self._total_charge_from_atoms(atoms)), + dtype=float, + ) + return hessian * (EV2HARTREE if self._runtime_unit() == "eV" else 1.0) + + def get_hvp(self, atoms, n: np.ndarray): + if getattr(self, "solvent_correction", None) is not None: + return super().get_hvp(atoms, n) + self._reject_unsupported_pbc(atoms) + self._validate_multiplicity(atoms) + + if hasattr(n, "detach"): + vector = n.detach().cpu().numpy() + else: + vector = np.asarray(n, dtype=float) + hvp_ev, forces_ev, energy_ev = self.runtime.hvp( + atoms, + self._total_charge_from_atoms(atoms), + vector, + ) + + import torch + + scale = EV2HARTREE if self._runtime_unit() == "eV" else 1.0 + return ( + torch.as_tensor(np.asarray(hvp_ev, dtype=float) * scale, dtype=torch.float64), + torch.as_tensor(np.asarray(forces_ev, dtype=float) * scale, dtype=torch.float64), + torch.as_tensor(float(energy_ev) * scale, dtype=torch.float64), + ) diff --git a/maple/function/calculator/fennol/_runtime.py b/maple/function/calculator/fennol/_runtime.py new file mode 100644 index 00000000..c656e1e5 --- /dev/null +++ b/maple/function/calculator/fennol/_runtime.py @@ -0,0 +1,1829 @@ +from __future__ import annotations + +from dataclasses import dataclass +from collections import OrderedDict +import functools +from functools import lru_cache +import math +from pathlib import Path +from typing import Any, Sequence + +import numpy as np + +import jax +import jax.numpy as jnp +import flax.linen as nn +from flax import serialization +from ase.data import chemical_symbols +from ase.neighborlist import neighbor_list + +ANG = 0.52917721 +HA_TO_EV = 27.211386024367243 + + +# === FeNNol runtime tables =================================================== + +_ORBITAL_CAPACITIES: tuple[tuple[int, int], ...] = ( + (0, 2), # 1s + (0, 2), # 2s + (1, 6), # 2p + (0, 2), # 3s + (1, 6), # 3p + (0, 2), # 4s + (2, 10), # 3d + (1, 6), # 4p + (0, 2), # 5s + (2, 10), # 4d + (1, 6), # 5p + (0, 2), # 6s + (3, 14), # 4f + (2, 10), # 5d + (1, 6), # 6p + (0, 2), # 7s + (3, 14), # 5f + (2, 10), # 6d + (1, 6), # 7p +) + +_D3_COV_RADII = np.asarray( + [ + 1.8897261278504418, + 0.6047123609121414, + 0.8692740188112033, + 2.5133357500410876, + 1.9275206504074507, + 1.6062672086728755, + 1.4172945958878314, + 1.3417055507738136, + 1.1905274605457783, + 1.2094247218242828, + 1.266116505659796, + 2.929075498168185, + 2.626719317712114, + 2.3810549210915566, + 2.1920823083065124, + 2.0975960019139905, + 1.946417911685955, + 1.8708288665719373, + 1.814137082736424, + 3.703863210586866, + 3.2314316786242556, + 2.7967946692186536, + 2.570027533876601, + 2.532233011319592, + 2.305465875977539, + 2.2487740921420256, + 2.1920823083065124, + 2.0975960019139905, + 2.078698740635486, + 2.116493263192495, + 2.229876830863521, + 2.343260398534548, + 2.2865686146990347, + 2.2865686146990347, + 2.1920823083065124, + 2.1542877857495033, + 2.210979569585017, + 3.968424868485928, + 3.4959933365233176, + 3.08025358839622, + 2.9101782368896805, + 2.7778974079401495, + 2.6078220564336094, + 2.4188494436485657, + 2.362157659813052, + 2.362157659813052, + 2.26767135342053, + 2.4188494436485657, + 2.570027533876601, + 2.683411101547627, + 2.6456165789906185, + 2.6456165789906185, + 2.570027533876601, + 2.5133357500410876, + 2.475541227484079, + 4.384164616613025, + 3.703863210586866, + 3.4015070301307953, + 3.08025358839622, + 3.3259179850167775, + 3.288123462459769, + 3.2692262011812643, + 3.2503289399027597, + 3.174739894788742, + 3.1936371560672465, + 3.174739894788742, + 3.155842633510238, + 3.1369453722317333, + 3.1180481109532288, + 3.099150849674724, + 3.212534417345751, + 3.061356327117716, + 2.8723837143326714, + 2.759000146661645, + 2.5889247951551053, + 2.475541227484079, + 2.43774670492707, + 2.305465875977539, + 2.3243631372560434, + 2.343260398534548, + 2.5133357500410876, + 2.7212056241046363, + 2.7212056241046363, + 2.8534864530541673, + 2.7401028853831404, + 2.7778974079401495, + 2.683411101547627, + 1.8897261278504418, + ], + dtype=float, +) + +_HALOGENS = frozenset({9, 17, 35, 53, 85, 117}) +_ALKALI = frozenset({3, 11, 19, 37, 55, 87}) +_ALKALINE = frozenset({4, 12, 20, 38, 56, 88}) +_TRANSITION_METALS = frozenset(range(21, 31)) | frozenset(range(39, 49)) | frozenset(range(72, 81)) | frozenset(range(104, 113)) +_POST_METALS = frozenset({13, 31, 49, 50, 81, 82, 83, 84, 113, 114, 115, 116}) +_METALLOIDS = frozenset({5, 14, 32, 33, 51, 52}) +_LANTHANIDES = frozenset(range(57, 72)) +_ACTINIDES = frozenset(range(89, 104)) +_NOBLE_GASES = frozenset({2, 10, 18, 36, 54, 86, 118}) +_BIO_NONMETALS = frozenset({6, 7, 8, 15, 16, 34}) + + +def _element_family_name(atomic_number: int) -> str | None: + z = int(atomic_number) + if z == 1: + return "H" + if z in _BIO_NONMETALS: + return "CNOPSSe" + if z in _HALOGENS: + return "HALOGENS" + if z in _ALKALI: + return "ALKALI" + if z in _ALKALINE: + return "ALKALINE" + if z in _TRANSITION_METALS: + return "TRANSITION_METALS" + if z in _POST_METALS: + return "POST_METALS" + if z in _METALLOIDS: + return "METALLOIDS" + if z in _LANTHANIDES: + return "LANTHANIDES" + if z in _ACTINIDES: + return "ACTINIDES" + if z in _NOBLE_GASES: + return "NOBLE GASES" + return None + + +@lru_cache(maxsize=1) +def _electronic_structure_table() -> np.ndarray: + table = np.zeros((119, len(_ORBITAL_CAPACITIES)), dtype=float) + for atomic_number in range(1, table.shape[0]): + remaining = atomic_number + for column, (_, capacity) in enumerate(_ORBITAL_CAPACITIES): + filled = min(remaining, capacity) + table[atomic_number, column] = filled + remaining -= filled + if remaining <= 0: + break + return table + + +@lru_cache(maxsize=1) +def _valence_structure_table() -> np.ndarray: + table = np.zeros((119, 4), dtype=float) + shell_order = [ + 1, 2, 2, 3, 3, 4, 3, 4, 5, 4, 5, 6, 4, 5, 6, 7, 5, 6, 7 + ] + for atomic_number in range(1, table.shape[0]): + occupancies = _electronic_structure_table()[atomic_number] + occupied_shells = [ + shell for shell, occ in zip(shell_order, occupancies) if occ > 0 + ] + if not occupied_shells: + continue + valence_shell = max(occupied_shells) + for shell, (angular_momentum, _), occ in zip( + shell_order, _ORBITAL_CAPACITIES, occupancies + ): + if shell == valence_shell: + table[atomic_number, angular_momentum] += occ + return table + + +def _d3_cov_radii() -> np.ndarray: + return _D3_COV_RADII + + +@lru_cache(maxsize=1) +def _nlh_coeffs() -> np.ndarray: + path = Path(__file__).with_name("nlh_coeffs.dat") + return np.loadtxt(path, usecols=np.arange(0, 8), dtype=np.float32) + + +def _as_dict(items: Any) -> dict[str, Any]: + return dict(items) if isinstance(items, list) else dict(items) + + +def _jaxify_variables(value: Any) -> Any: + if isinstance(value, np.ndarray): + return jnp.asarray(value) + if isinstance(value, dict): + return {key: _jaxify_variables(item) for key, item in value.items()} + if isinstance(value, list): + return [_jaxify_variables(item) for item in value] + if isinstance(value, tuple): + return tuple(_jaxify_variables(item) for item in value) + return value + + +@dataclass(frozen=True) +class FennolStep: + name: str + fid: str + params: dict[str, Any] + + +@dataclass(frozen=True) +class FennolProgram: + model_path: Path + cutoff: float | None + energy_unit: str + energy_terms: tuple[str, ...] + preprocessing: tuple[FennolStep, ...] + modules: tuple[FennolStep, ...] + variables: dict[str, Any] + + +@dataclass(frozen=True) +class FENNIXModelInfo: + model_path: Path + energy_unit: str + energy_terms: tuple[str, ...] + preprocessing_fpids: tuple[str, ...] + module_fids: tuple[str, ...] + + +def load_fennol_program(model_path: str | Path) -> FennolProgram: + path = Path(model_path) + state = serialization.msgpack_restore(path.read_bytes()) + preprocessing = OrderedDict(_as_dict(state.get("preprocessing", ()))) + modules = OrderedDict(_as_dict(state.get("modules", ()))) + return FennolProgram( + model_path=path, + cutoff=state.get("cutoff"), + energy_unit=str(state.get("energy_unit", "hartree")).strip().lower() or "hartree", + energy_terms=tuple(state.get("energy_terms", ())), + preprocessing=tuple( + FennolStep(name, _registry_key(name, dict(params), "FPID"), dict(params)) + for name, params in preprocessing.items() + ), + modules=tuple( + FennolStep(name, _registry_key(name, dict(params), "FID"), dict(params)) + for name, params in modules.items() + ), + variables=state["variables"], + ) + + +def inspect_fennol_model(model_path: str | Path) -> FENNIXModelInfo: + program = load_fennol_program(model_path) + return FENNIXModelInfo( + model_path=program.model_path, + energy_unit=program.energy_unit, + energy_terms=program.energy_terms, + preprocessing_fpids=tuple(step.fid for step in program.preprocessing), + module_fids=tuple(step.fid for step in program.modules), + ) + + +def _swish(x): + return jax.nn.swish(x) + + +def _activation(name: str): + name = str(name).strip().lower() + if name in {"swish", "silu"}: + return _swish + if name == "identity": + return lambda x: x + raise NotImplementedError(f"FeNNol activation {name!r} is not supported.") + + +def _layer_norm(x): + mu = jnp.mean(x, axis=-1, keepdims=True) + dx = x - mu + var = jnp.mean(dx**2, axis=-1, keepdims=True) + return dx * (1.0e-6 + var) ** (-0.5) + + +def _safe_sqrt(x): + return jnp.sqrt(jnp.clip(x, min=1.0e-5)) + + +def _dense(x, features: int, *, name: str, use_bias: bool = True): + return nn.Dense(features, use_bias=use_bias, name=name)(x) + + +class FullyConnectedNet(nn.Module): + neurons: tuple[int, ...] + activation: str = "swish" + use_bias: bool = True + input_key: str | None = None + output_key: str | None = None + squeeze: bool = False + + @nn.compact + def __call__(self, inputs): + dict_input = isinstance(inputs, dict) + if dict_input: + if self.input_key is None: + raise ValueError(f"{self.name} requires input_key for dict input.") + x = inputs[self.input_key] + else: + x = inputs + act = _activation(self.activation) + for i, dim in enumerate(self.neurons[:-1]): + x = act(_dense(x, dim, name=f"Layer_{i + 1}", use_bias=self.use_bias)) + x = _dense( + x, + self.neurons[-1], + name=f"Layer_{len(self.neurons)}", + use_bias=self.use_bias, + ) + if self.squeeze and x.shape[-1] == 1: + x = jnp.squeeze(x, axis=-1) + if dict_input: + output_key = self.output_key if self.output_key is not None else self.name + return {**inputs, output_key: x} + return x + + +class SpeciesEncoding(nn.Module): + encoding: str = "electronic_structure" + zmax: int = 86 + output_key: str | None = None + trainable: bool = False + + @nn.compact + def __call__(self, inputs): + species = inputs["species"] if isinstance(inputs, dict) else inputs + dtype = inputs["coordinates"].dtype if isinstance(inputs, dict) else jnp.float32 + encoding = str(self.encoding).strip().lower() + if encoding not in {"electronic_structure", "electronic-structure"}: + raise NotImplementedError(f"FeNNol species encoding {self.encoding!r} is not supported.") + zmax = self.zmax + z = np.arange(1, zmax + 1).reshape(-1, 1) + zref = [zmax] + eref = [2, 2, 6, 2, 6, 2, 10, 6, 2, 10, 6, 2, 14, 10, 6] + vref = [2, 6, 10, 14] + table = np.concatenate( + [ + z, + _electronic_structure_table()[1 : zmax + 1, :15], + _valence_structure_table()[1 : zmax + 1], + ], + axis=1, + ) + table = table / np.asarray(zref + eref + vref)[None, :] + table = np.concatenate( + [np.zeros((1, table.shape[1])), table, np.zeros((1, table.shape[1]))], + axis=0, + ) + output = jnp.asarray(table, dtype=dtype)[species] + if isinstance(inputs, dict): + output_key = self.output_key if self.output_key is not None else self.name + return {**inputs, output_key: output} + return output + + +class ChargeHypothesis(nn.Module): + embedding_key: str = "embedding" + output_key: str | None = None + total_charge_key: str = "total_charge" + ncharges: int = 32 + mode: str = "qeq" + squeeze: bool = True + + @nn.compact + def __call__(self, inputs): + if str(self.mode).strip().lower() != "qeq": + raise NotImplementedError(f"FeNNol charge mode {self.mode!r} is not supported.") + embedding = inputs[self.embedding_key] + batch_index = inputs["batch_index"] + natoms = inputs["natoms"] + total_charge = inputs[self.total_charge_key] + wi = jax.nn.softplus(_dense(embedding, self.ncharges, name="wi")) + wtot = jax.ops.segment_sum(wi, batch_index, natoms.shape[0]) + qtilde = _dense(embedding, self.ncharges, name="qi") + qtot = jax.ops.segment_sum(qtilde, batch_index, natoms.shape[0]) + qref = jnp.asarray(total_charge, dtype=wi.dtype) + if qref.ndim == 0: + qref = qref * jnp.ones(natoms.shape[0], dtype=wi.dtype) + dq = qref[:, None] - qtot + output = qtilde + wi * (dq / wtot)[batch_index] + if self.squeeze and output.shape[-1] == 1: + output = jnp.squeeze(output, axis=-1) + output_key = self.output_key if self.output_key is not None else self.name + return {**inputs, output_key: output} + + +class SwitchFunction(nn.Module): + cutoff: float + switch_type: str = "hard" + p: float | None = None + trainable: bool = False + + @nn.compact + def __call__(self, distances, edge_mask): + kind = self.switch_type.lower() + if kind == "hard": + switch = jnp.where(distances < self.cutoff, 1.0, 0.0) + elif kind == "polynomial": + p = 3.0 if self.p is None else float(self.p) + if self.trainable: + p = self.param("p", lambda rng: jnp.asarray(p, dtype=jnp.float32)) + d = distances / self.cutoff + switch = ( + 1.0 + - 0.5 * (p + 1) * (p + 2) * d**p + + p * (p + 2) * d ** (p + 1) + - 0.5 * p * (p + 1) * d ** (p + 2) + ) + else: + raise NotImplementedError(f"FeNNol switch {kind!r} is not supported.") + return jnp.where(edge_mask, switch, 0.0) + + +class GraphFilterProcessor(nn.Module): + cutoff: float = 3.5 + graph_key: str = "graph_embed" + parent_graph: str = "graph" + output_key: str | None = None + switch_params: dict[str, Any] | None = None + remove_hydrogens: bool = False + + @nn.compact + def __call__(self, inputs): + if not isinstance(inputs, dict): + graph = inputs + parent_graph = None + else: + graph = inputs[self.graph_key] + parent_graph = inputs[self.parent_graph] + switch_params = dict(self.switch_params or {}) + switch_type = switch_params.get("switch_type", "polynomial") + p = switch_params.get("p", 8.0) + trainable = bool(switch_params.get("trainable", True)) + if parent_graph is not None and "filter_indices" in graph: + filter_indices = graph["filter_indices"] + vec = parent_graph["vec"].at[filter_indices].get( + mode="fill", + fill_value=self.cutoff, + ) + distances = parent_graph["distances"].at[filter_indices].get( + mode="fill", + fill_value=self.cutoff, + ) + else: + vec = graph["vec"] + distances = graph["distances"] + edge_mask = distances < self.cutoff + switch = SwitchFunction( + cutoff=self.cutoff, + switch_type=switch_type, + p=p, + trainable=trainable, + name="SwitchFunction_0", + )(distances, edge_mask) + graph = { + **graph, + "vec": vec, + "distances": distances, + "d12": distances * distances, + "edge_mask": edge_mask, + "switch": switch, + } + if isinstance(inputs, dict): + output_key = self.output_key if self.output_key is not None else self.graph_key + return {**inputs, output_key: graph} + return graph + + +def _spherical_harmonics_l3(vec): + x, y, z = [jax.lax.index_in_dim(vec, i, axis=-1, keepdims=False) for i in range(3)] + sh_0_0 = jnp.ones_like(x) + sh_1_0 = 1.73205080756888 * x + sh_1_1 = 1.73205080756888 * y + sh_1_2 = 1.73205080756888 * z + sh_2_0 = 1.11803398874989 * sh_1_0 * z + 1.11803398874989 * sh_1_2 * x + sh_2_1 = 1.11803398874989 * sh_1_0 * y + 1.11803398874989 * sh_1_1 * x + sh_2_2 = -0.645497224367903 * sh_1_0 * x + 1.29099444873581 * sh_1_1 * y - 0.645497224367903 * sh_1_2 * z + sh_2_3 = 1.11803398874989 * sh_1_1 * z + 1.11803398874989 * sh_1_2 * y + sh_2_4 = -1.11803398874989 * sh_1_0 * x + 1.11803398874989 * sh_1_2 * z + sh_3_0 = 1.08012344973464 * sh_2_0 * z + 1.08012344973464 * sh_2_4 * x + sh_3_1 = 0.881917103688197 * sh_2_0 * y + 0.881917103688197 * sh_2_1 * z + 0.881917103688197 * sh_2_3 * x + sh_3_2 = -0.278886675511359 * sh_2_0 * z + 1.11554670204543 * sh_2_1 * y + 0.966091783079296 * sh_2_2 * x + 0.278886675511359 * sh_2_4 * x + sh_3_3 = -0.683130051063973 * sh_2_1 * x + 1.18321595661992 * sh_2_2 * y - 0.683130051063973 * sh_2_3 * z + sh_3_4 = -0.278886675511359 * sh_2_0 * x + 0.966091783079296 * sh_2_2 * z + 1.11554670204543 * sh_2_3 * y - 0.278886675511359 * sh_2_4 * z + sh_3_5 = -0.881917103688197 * sh_2_1 * x + 0.881917103688197 * sh_2_3 * z + 0.881917103688197 * sh_2_4 * y + sh_3_6 = -1.08012344973464 * sh_2_0 * x + 1.08012344973464 * sh_2_4 * z + return jnp.stack( + [ + sh_0_0, + sh_1_0, + sh_1_1, + sh_1_2, + sh_2_0, + sh_2_1, + sh_2_2, + sh_2_3, + sh_2_4, + sh_3_0, + sh_3_1, + sh_3_2, + sh_3_3, + sh_3_4, + sh_3_5, + sh_3_6, + ], + axis=-1, + ) + + +def _radial_bessel(distances, dim: int, cutoff: float): + x = distances[:, None] + roots = jnp.asarray(np.arange(1, dim + 1)[None, :] * (np.pi / cutoff), dtype=distances.dtype) + norm = 1.0 / (dim * np.pi / cutoff) + return norm * jnp.sin(x * roots) / x + + +def _radial_basis(distances, params: dict[str, Any], cutoff: float): + basis = str(params.get("basis", "bessel")).strip().lower() + if basis != "bessel": + raise NotImplementedError(f"FeNNol radial basis {basis!r} is not supported.") + dim = int(params.get("dim", 8)) + start = float(params.get("start", 0.0)) + end = float(params.get("end", cutoff)) + c = end - start + x = distances[:, None] - start + roots = jnp.asarray(np.arange(1, dim + 1)[None, :] * (np.pi / c), dtype=distances.dtype) + if bool(params.get("alt_bessel_norm", False)): + norm = (2.0 / c) ** 0.5 + else: + norm = 1.0 / (dim * np.pi / c) + return norm * jnp.sin(x * roots) / x + + +@lru_cache(maxsize=1) +def _require_e3nn_jax(): + try: + import e3nn_jax as e3nn + except Exception as exc: + raise ImportError("FeNNol MACE modules require the optional dependency e3nn_jax.") from exc + return e3nn + + +class ChannelMixing(nn.Module): + lmax: int + nchannels: int + + @nn.compact + def __call__(self, x): + weights = self.param( + "weights", + jax.nn.initializers.normal(stddev=1.0 / self.nchannels**0.5), + (self.nchannels, self.nchannels), + ) + return jnp.einsum("ij,...jk->...ik", weights, x) + + +class BlockIndexNet(nn.Module): + output_dim: int + hidden_neurons: tuple[int, ...] + activation: str = "swish" + use_bias: bool = True + input_key: str | None = None + output_key: str | None = None + block_index_key: str = "block_index" + squeeze: bool = False + + @nn.compact + def __call__(self, inputs, embedding=None, block_index=None): + dict_input = isinstance(inputs, dict) + if dict_input: + species = inputs["species"] + if self.input_key is None: + raise ValueError(f"{self.name} requires input_key for dict input.") + embedding = inputs[self.input_key] + block_index = inputs[self.block_index_key] + else: + species = inputs + outputs = [] + indices = [] + for name, idx in block_index.items(): + if idx is None or idx.size == 0: + continue + net = FullyConnectedNet( + (*self.hidden_neurons, self.output_dim), + activation=self.activation, + use_bias=self.use_bias, + name=name, + ) + outputs.append(net(embedding[idx])) + indices.append(idx) + if not outputs: + out = jnp.zeros((species.shape[0], self.output_dim), dtype=embedding.dtype) + else: + values = jnp.concatenate(outputs, axis=0) + idx = jnp.concatenate(indices, axis=0) + out = jnp.zeros((species.shape[0], *values.shape[1:]), dtype=values.dtype).at[idx].set(values, mode="drop") + if self.squeeze and out.shape[-1] == 1: + out = jnp.squeeze(out, axis=-1) + if dict_input: + output_key = self.output_key if self.output_key is not None else self.name + return {**inputs, output_key: out} + return out + + +class RaSTER(nn.Module): + dim: int = 176 + scal_heads: int = 8 + tens_heads: int = 1 + lode_channels: int = 1 + graph_key: str = "graph_embed" + graph_lode: str = "graph" + block_index_key: str = "block_index" + embedding_key: str = "embedding" + species_encoding: str = "species_embedding" + lmax: int = 3 + lmax_lode: int = 2 + lode_extra_powers: tuple[int, ...] = (6, 8, 10) + lode_rshort: float = 1.75 + lode_dshort: float = 1.75 + radial_basis: dict[str, Any] | None = None + update_hidden: tuple[int, ...] = (352, 176) + activation: str = "swish" + att_activation: str = "swish" + att_dim: int = 16 + nlayers: int = 2 + ignore_parity: bool = False + + @nn.compact + def __call__(self, inputs): + species = inputs["species"] + graph = inputs[self.graph_key] + graph_lode = inputs[self.graph_lode] + block_index = inputs[self.block_index_key] + zi = inputs[self.species_encoding] + xi = _layer_norm(_dense(zi, self.dim, name="species_linear", use_bias=False)) + + distances = graph["distances"] + switch = graph["switch"] + edge_src = graph["edge_src"] + edge_dst = graph["edge_dst"] + vec = graph["vec"] / graph["distances"][:, None] + + rc = jnp.asarray(_d3_cov_radii(), dtype=distances.dtype)[species] * ANG + rcij = rc[edge_src] + rc[edge_dst] + rstart = rcij * 0.5 + rend = rcij * 0.6 + switch_short = (distances >= rend) + 0.5 * (1 - jnp.cos(jnp.pi * (distances - rstart) / (rend - rstart))) * (distances > rstart) * (distances < rend) + switch = switch * switch_short + + yij = _spherical_harmonics_l3(vec)[:, None, :] + nrep = np.array([1, 3, 5, 7]) + ls = np.arange(4).repeat(nrep) + parity = jnp.array((-1) ** ls[None, None, :]) + vi = 0.0 + radial_dim = int((self.radial_basis or {}).get("dim", 10)) + radial_terms = _radial_bessel(distances, radial_dim, graph["cutoff"]) * switch_short[:, None] + + graph_lr = graph_lode + edge_src_lr, edge_dst_lr = graph_lr["edge_src"], graph_lr["edge_dst"] + r = graph_lr["distances"][:, None] + switch_lode = graph_lr["switch"][:, None] + rc_lode = graph_lode["cutoff"] + lmax_lr = self.lmax_lode + nrep_lr = np.array([2 * l + 1 for l in range(lmax_lr + 1)], dtype=np.int32) + ls_lr_base = np.arange(lmax_lr + 1) + extra = np.asarray(self.lode_extra_powers, dtype=np.int32) + ls_lr = np.concatenate([extra, ls_lr_base]) + a = self.param("a_lr", lambda rng: jnp.asarray([[1.0] * len(ls_lr)], dtype=jnp.float32)) ** 2 + rc2a = rc_lode**2 + a + ls_exp = 0.5 * (ls_lr[None, :] + 1) + eij_lr = ( + 1.0 / (r**2 + a) ** ls_exp + - 1.0 / rc2a**ls_exp + + (r - rc_lode) * rc_lode * (2 * ls_exp) / rc2a ** (ls_exp + 1) + ) * switch_lode + rs = self.lode_rshort + dshort = self.lode_dshort + short = 0.5 * (1 - jnp.cos(jnp.pi * (r - rs) / dshort)) * (r > rs) * (r < rs + dshort) + (r >= rs + dshort) + eij_lr = eij_lr * short + eij_lr_extra = eij_lr[:, :3] + eij_lr = eij_lr[:, 3:] + eij_lr = eij_lr.repeat(nrep_lr, axis=-1) + yij_lr = _spherical_harmonics_l3(graph_lr["vec"] / r)[:, :9] + eij_lr = eij_lr * yij_lr + + if self.tens_heads > 1: + vi = jnp.zeros((zi.shape[0], self.tens_heads, yij.shape[-1]), dtype=xi.dtype) + + for layer in range(self.nlayers): + parts = [radial_terms] + if layer > 0: + xij2 = (vi[edge_dst] + (parity * vi)[edge_src]) * yij + for l in range(4): + parts.append((xij2[:, :, l**2 : (l + 1) ** 2]).sum(axis=-1)) + ur = jnp.concatenate(parts, axis=-1) + + nout = 1 + w = FullyConnectedNet( + (2 * 16, nout * 16), + activation="swish", + use_bias=True, + name=f"positional_encoding_{layer}", + )(ur).reshape(radial_terms.shape[0], nout, 16) + nls = 4 if layer == 0 else 8 + + q = _dense(xi, (self.scal_heads + nls * self.tens_heads) * 16, name=f"queries_{layer}", use_bias=False).reshape( + xi.shape[0], self.scal_heads + nls * self.tens_heads, 16 + ) + k = _dense(xi, (self.scal_heads + nls * self.tens_heads) * 16, name=f"keys_{layer}", use_bias=False).reshape( + xi.shape[0], self.scal_heads + nls * self.tens_heads, 16 + ) + v = _dense(xi, self.scal_heads * 16, name=f"values_{layer}", use_bias=False).reshape( + xi.shape[0], self.scal_heads, 16 + ) + + wk = w * k[edge_dst] + aij = (_swish((q[edge_src] * wk).sum(axis=-1) / (16**0.5)) * switch[:, None]) + aijl = aij[:, : self.tens_heads * 4].reshape(-1, self.tens_heads, 4).repeat(nrep, axis=-1) + if layer > 0: + aijl1 = aij[:, self.tens_heads * 4 : self.tens_heads * nls].reshape(-1, self.tens_heads, 4).repeat(nrep, axis=-1) + aij_scalar = aij[:, self.tens_heads * nls :, None] + vij = v[edge_dst] + vai = jax.ops.segment_sum(aij_scalar * vij, edge_src, num_segments=xi.shape[0]).reshape(xi.shape[0], -1) + + uij = aijl * yij + if layer > 0: + uij = uij + aijl1 * vi[edge_dst] + vi = vi + jax.ops.segment_sum(uij, edge_src, num_segments=zi.shape[0]) + + si = _dense(xi, 16, name=f"self_values_{layer}", use_bias=False) + components = [si, vai] + if self.tens_heads == 1: + vi2 = vi**2 + else: + vi2 = vi * ChannelMixing(3, self.tens_heads, name=f"extract_mixing_{layer}")(vi) + for l in range(4): + components.append((vi2[:, :, l**2 : (l + 1) ** 2]).sum(axis=-1) / (2 * l + 1)) + + if layer == 1: + zj = _dense(xi, self.lode_channels * 6, name=f"lode_values_{layer}", use_bias=False).reshape( + xi.shape[0], self.lode_channels, 6 + ) + zj_extra = zj[:, :, :3] + zj_lr = zj[:, :, 3:] + xi_lr_extra = jax.ops.segment_sum(eij_lr_extra[:, None, :] * zj_extra[edge_dst_lr], edge_src_lr, species.shape[0]).reshape(species.shape[0], -1) + components.append(xi_lr_extra) + zj_lr = zj_lr.repeat(nrep_lr, axis=-1) + vi_lr = jax.ops.segment_sum(eij_lr[:, None, :] * zj_lr[edge_dst_lr], edge_src_lr, species.shape[0]) + components.append(vi_lr[:, :, 0]) + mi_lr = vi[:, : self.lode_channels, :9] * vi_lr + for l in range(1, 3): + components.append((mi_lr[:, :, l**2 : (l + 1) ** 2]).sum(axis=-1) / (2 * l + 1)) + + components = jnp.concatenate(components, axis=-1) + updi = BlockIndexNet( + output_dim=self.dim + self.tens_heads * 4, + hidden_neurons=tuple(self.update_hidden), + activation=self.activation, + use_bias=True, + name=f"update_net_{layer}", + )(species, components, block_index) + + xi = _layer_norm(xi + updi[:, : self.dim]) + vi = vi * (1 + updi[:, self.dim :]).reshape(-1, self.tens_heads, 4).repeat(nrep, axis=-1) + if self.tens_heads > 1: + vi = ChannelMixing(3, self.tens_heads, name=f"update_mixing_{layer}")(vi) + + return {**inputs, self.embedding_key: xi} + + +class SymmetricContraction(nn.Module): + correlation: int + keep_irrep_out: Any + num_species: int + gradient_normalization: str | float + symmetric_tensor_product_basis: bool + + @nn.compact + def __call__(self, input, index): + e3nn = _require_e3nn_jax() + gradient_normalization = self.gradient_normalization + if gradient_normalization is None: + gradient_normalization = e3nn.config("gradient_normalization") + if isinstance(gradient_normalization, str): + gradient_normalization = {"element": 0.0, "path": 1.0}[gradient_normalization] + + keep_irrep_out = self.keep_irrep_out + if isinstance(keep_irrep_out, str): + keep_irrep_out = e3nn.Irreps(keep_irrep_out) + keep_irrep_out = {e3nn.Irrep(ir) for ir in keep_irrep_out} + + input = input.mul_to_axis().remove_nones() + weights_by_order = [] + bases_by_order = [] + for order in range(1, self.correlation + 1): + if self.symmetric_tensor_product_basis: + basis = e3nn.reduced_symmetric_tensor_product_basis( + input.irreps, + order, + keep_ir=keep_irrep_out, + ) + else: + basis = e3nn.reduced_tensor_product_basis( + [input.irreps] * order, + keep_ir=keep_irrep_out, + ) + bases_by_order.append(basis) + order_weights = [] + for (mul, ir_out), _ in zip(basis.irreps, basis.list): + w = self.param( + f"w{order}_{ir_out}", + nn.initializers.normal( + stddev=(mul**-0.5) ** (1.0 - gradient_normalization) + ), + (self.num_species, mul, input.shape[-2]), + ) + order_weights.append(w * (mul**-0.5) ** gradient_normalization) + weights_by_order.append(order_weights) + + def contract_one(value, species_index): + out = {} + x = value.array + for order in range(self.correlation, 0, -1): + basis = bases_by_order[order - 1] + for idx, ((mul, ir_out), u) in enumerate(zip(basis.irreps, basis.list)): + del mul + u = u.astype(x.dtype) + w = weights_by_order[order - 1][idx][species_index] + if ir_out not in out: + out[ir_out] = ( + "special", + jnp.einsum("...jki,kc,cj->c...i", u, w, x), + ) + else: + out[ir_out] = out[ir_out] + jnp.einsum("...ki,kc->c...i", u, w) + for ir_out in out: + if isinstance(out[ir_out], tuple): + out[ir_out] = out[ir_out][1] + else: + out[ir_out] = jnp.einsum("c...ji,cj->c...i", out[ir_out], x) + irreps_out = e3nn.Irreps(sorted(out.keys())) + return e3nn.IrrepsArray.from_list( + irreps_out, + [out[ir][:, None, :] for _, ir in irreps_out], + (value.shape[0],), + ) + + shape = jnp.broadcast_shapes(input.shape[:-2], index.shape) + input = input.broadcast_to(shape + input.shape[-2:]) + index = jnp.broadcast_to(index, shape) + fn = contract_one + for _ in range(input.ndim - 2): + fn = jax.vmap(fn) + return fn(input, index).axis_to_mul() + + +class MACE(nn.Module): + _graphs_properties: dict[str, Any] + output_irreps: Any = "1x0e" + hidden_irreps: Any = "128x0e + 128x1o" + readout_mlp_irreps: Any = "16x0e" + graph_key: str = "graph" + output_key: str | None = None + avg_num_neighbors: float = 1.0 + ninteractions: int = 2 + num_features: int | None = None + radial_basis: dict[str, Any] | None = None + lmax: int = 1 + correlation: int = 3 + activation: str = "silu" + symmetric_tensor_product_basis: bool = False + interaction_irreps: Any = "o3_restricted" + skip_connection_first_layer: bool = True + radial_network_hidden: Sequence[int] = (64, 64, 64) + scalar_output: bool = False + zmax: int = 86 + convolution_mode: int = 1 + species_encoding_key: str | None = None + + @nn.compact + def __call__(self, inputs): + e3nn = _require_e3nn_jax() + species_indices = inputs["species"] + graph = inputs[self.graph_key] + distances = graph["distances"] + vec = e3nn.IrrepsArray("1o", graph["vec"]) + switch = graph["switch"] + edge_src = graph["edge_src"] + edge_dst = graph["edge_dst"] + + output_irreps = e3nn.Irreps(self.output_irreps) + hidden_irreps = e3nn.Irreps(self.hidden_irreps) + readout_mlp_irreps = e3nn.Irreps(self.readout_mlp_irreps) + + if self.num_features is None: + num_features = functools.reduce(math.gcd, (mul for mul, _ in hidden_irreps)) + hidden_irreps = e3nn.Irreps( + [(mul // num_features, ir) for mul, ir in hidden_irreps] + ) + else: + num_features = int(self.num_features) + + if self.interaction_irreps == "o3_restricted": + interaction_irreps = e3nn.Irreps.spherical_harmonics(self.lmax) + elif self.interaction_irreps == "o3_full": + interaction_irreps = e3nn.Irreps(e3nn.Irrep.iterator(self.lmax)) + else: + interaction_irreps = e3nn.Irreps(self.interaction_irreps) + convolution_irreps = num_features * interaction_irreps + + num_species = self.zmax + 2 + encoding_irreps = (num_features * hidden_irreps).filter("0e").regroup() + if self.species_encoding_key is not None: + species_encoding = nn.Dense( + encoding_irreps.dim, + use_bias=False, + )(inputs[self.species_encoding_key]) + else: + species_encoding = self.param( + "species_encoding", + lambda key, shape: jax.nn.standardize( + jax.random.normal(key, shape, dtype=jnp.float32) + ), + (num_species, encoding_irreps.dim), + ) + species_encoding = jnp.take(species_encoding, species_indices, axis=0) + node_feats = e3nn.IrrepsArray(encoding_irreps, species_encoding) + + cutoff = self._graphs_properties[self.graph_key]["cutoff"] + radial_embedding = ( + _radial_basis(distances, dict(self.radial_basis or {}), cutoff) * switch[:, None] + ) + + if int(self.convolution_mode) == 0: + yij = e3nn.spherical_harmonics(range(0, self.lmax + 1), vec, True) + elif int(self.convolution_mode) == 1: + yij = e3nn.spherical_harmonics(range(1, self.lmax + 1), vec, True) + elif int(self.convolution_mode) == 2: + yij = None + else: + raise ValueError("FeNNol MACE convolution_mode must be 0, 1, or 2.") + + outputs = [] + node_feats_all = [] + activation = _activation(self.activation) + for layer in range(self.ninteractions): + first = layer == 0 + last = layer == self.ninteractions - 1 + layer_irreps = num_features * ( + hidden_irreps if not last else hidden_irreps.filter(output_irreps) + ) + + skip = None + if not first or self.skip_connection_first_layer: + skip = e3nn.flax.Linear( + layer_irreps, + num_indexed_weights=num_species, + name=f"skip_tp_{layer}", + force_irreps_out=True, + )(species_indices, node_feats) + + node_feats = e3nn.flax.Linear(node_feats.irreps, name=f"linear_up_{layer}")( + node_feats + ) + messages = node_feats[edge_src] + if int(self.convolution_mode) == 0: + messages = e3nn.tensor_product( + messages, + yij, + filter_ir_out=convolution_irreps, + regroup_output=True, + ) + elif int(self.convolution_mode) == 1: + messages = e3nn.concatenate( + [ + messages.filter(convolution_irreps), + e3nn.tensor_product( + messages, + yij, + filter_ir_out=convolution_irreps, + ), + ] + ).regroup() + else: + messages = e3nn.tensor_product_with_spherical_harmonics( + messages, + vec, + self.lmax, + ).filter(convolution_irreps).regroup() + + mix = e3nn.flax.MultiLayerPerceptron( + [*tuple(self.radial_network_hidden), messages.irreps.num_irreps], + act=activation, + output_activation=False, + name=f"radial_network_{layer}", + gradient_normalization="element", + )(radial_embedding) + messages = messages * mix + node_feats = ( + e3nn.IrrepsArray.zeros(messages.irreps, node_feats.shape[:1], messages.dtype) + .at[edge_dst] + .add(messages) + ) + node_feats = ( + e3nn.flax.Linear(convolution_irreps, name=f"linear_dn_{layer}")(node_feats) + / self.avg_num_neighbors + ) + + if first and not self.skip_connection_first_layer: + node_feats = e3nn.flax.Linear( + node_feats.irreps, + num_indexed_weights=num_species, + name=f"skip_tp_{layer}", + )(species_indices, node_feats) + + node_feats = SymmetricContraction( + keep_irrep_out={ir for _, ir in layer_irreps}, + correlation=self.correlation, + num_species=num_species, + gradient_normalization="element", + symmetric_tensor_product_basis=self.symmetric_tensor_product_basis, + name=f"SymmetricContraction_{layer}", + )(node_feats, species_indices) + node_feats = e3nn.flax.Linear( + layer_irreps, + name=f"linear_contraction_{layer}", + )(node_feats) + + if skip is not None: + node_feats = node_feats + skip + + if last: + num_vectors = readout_mlp_irreps.filter(drop=["0e", "0o"]).num_irreps + layer_out = e3nn.flax.Linear( + (readout_mlp_irreps + e3nn.Irreps(f"{num_vectors}x0e")).simplify(), + name="hidden_linear_readout_last", + )(node_feats) + layer_out = e3nn.gate( + layer_out, + even_act=activation, + even_gate_act=None, + ) + layer_out = e3nn.flax.Linear( + output_irreps, + name="linear_readout_last", + )(layer_out) + else: + layer_out = e3nn.flax.Linear( + output_irreps, + name=f"linear_readout_{layer}", + )(node_feats) + + if self.scalar_output: + layer_out = layer_out.filter("0e").array + outputs.append(layer_out) + node_feats_all.append(node_feats.filter("0e").array) + + output = jnp.stack(outputs, axis=1) if self.scalar_output else e3nn.stack(outputs, axis=1) + node_feats_all = jnp.concatenate(node_feats_all, axis=-1) + output_key = self.output_key if self.output_key is not None else self.name + return { + **inputs, + output_key: output, + output_key + "_node_feats": node_feats_all, + } + + +class RepulsionNLH(nn.Module): + graph_key: str = "graph_embed" + output_key: str | None = None + + @nn.compact + def __call__(self, inputs): + graph = inputs[self.graph_key] + species = inputs["species"] + edge_src, edge_dst = graph["edge_src"], graph["edge_dst"] + distances = graph["distances"] + nlh_coeffs = _nlh_coeffs() + zmax = int(np.max(nlh_coeffs[:, 0])) + ab = np.zeros(((zmax + 1) ** 2, 6), dtype=np.float32) + for row in nlh_coeffs: + z1, z2 = int(row[0]), int(row[1]) + ab[z1 + zmax * z2] = row[2:8] + ab[z2 + zmax * z1] = row[2:8] + ab = ab.reshape((zmax + 1) ** 2, 3, 2) + cs = jnp.asarray(ab[:, :, 0], dtype=distances.dtype) + alphas = jnp.asarray(ab[:, :, 1], dtype=distances.dtype) + s12 = species[edge_src] + zmax * species[edge_dst] + coeff = cs[s12] + alpha = alphas[s12] + phi = (coeff * jnp.exp(-alpha * distances[:, None])).sum(axis=-1) + zij = species[edge_src].astype(distances.dtype) * species[edge_dst].astype(distances.dtype) * graph["switch"] + pair = zij * phi / distances + output = (HA_TO_EV * 0.5 * ANG) * jax.ops.segment_sum(pair, edge_src, species.shape[0]) + output_key = self.output_key if self.output_key is not None else self.name + return {**inputs, output_key: output} + + +class Concatenate(nn.Module): + keys: tuple[str, ...] + axis: int = -1 + output_key: str | None = None + + @nn.compact + def __call__(self, inputs): + output = jnp.concatenate([inputs[key] for key in self.keys], axis=self.axis) + output_key = self.output_key if self.output_key is not None else self.name + return {**inputs, output_key: output} + + +class Add(nn.Module): + keys: tuple[str, ...] + output_key: str | None = None + + @nn.compact + def __call__(self, inputs): + output = 0 + for key in self.keys: + output = output + inputs[key] + output_key = self.output_key if self.output_key is not None else self.name + return {**inputs, output_key: output} + + +class Reshape(nn.Module): + key: str + shape: tuple[int, ...] + output_key: str | None = None + + @nn.compact + def __call__(self, inputs): + output_key = self.output_key if self.output_key is not None else self.key + return {**inputs, output_key: jnp.reshape(inputs[self.key], self.shape)} + + +class EnsembleStat(nn.Module): + key: str + + @nn.compact + def __call__(self, inputs): + values = inputs[self.key] + if values.ndim > 1: + mean = jnp.mean(values, axis=-1) + std = jnp.std(values, axis=-1) + else: + mean = values + std = jnp.zeros_like(values) + return { + **inputs, + f"{self.key}_mean": mean, + f"{self.key}_std": std, + } + + +class ScatterSystem(nn.Module): + key: str + output_key: str | None = None + + @nn.compact + def __call__(self, inputs): + output = jax.ops.segment_sum( + inputs[self.key], + inputs["batch_index"], + num_segments=inputs["natoms"].shape[0], + ) + output_key = self.output_key if self.output_key is not None else self.name + return {**inputs, output_key: output} + + +class SumAxis(nn.Module): + key: str + axis: int | Sequence[int] | None = None + output_key: str | None = None + norm: str | None = None + + @nn.compact + def __call__(self, inputs): + values = inputs[self.key] + output = jnp.sum(values, axis=self.axis) + if self.norm is not None: + norm = str(self.norm).strip().lower() + axes = (self.axis,) if isinstance(self.axis, int) else tuple(self.axis or ()) + dim = np.prod([values.shape[axis] for axis in axes]) if axes else values.size + if norm == "dim": + output = output / dim + elif norm == "sqrt": + output = output / dim**0.5 + elif norm != "none": + raise ValueError(f"Unknown FeNNol SUM_AXIS norm {self.norm!r}.") + output_key = self.output_key if self.output_key is not None else self.key + return {**inputs, output_key: output} + + +class Activation(nn.Module): + key: str + activation: str + scale_out: float = 1.0 + shift_out: float = 0.0 + output_key: str | None = None + + @nn.compact + def __call__(self, inputs): + output = self.scale_out * _activation(self.activation)(inputs[self.key]) + self.shift_out + output_key = self.output_key if self.output_key is not None else self.key + return {**inputs, output_key: output} + + +class ChemicalConstant(nn.Module): + value: Any + output_key: str | None = None + trainable: bool = False + + @nn.compact + def __call__(self, inputs): + species = inputs["species"] + if isinstance(self.value, (int, float)): + constant = [float(self.value)] * 119 + elif isinstance(self.value, (list, tuple)): + constant = list(self.value) + elif hasattr(self.value, "items"): + try: + from ase.data import atomic_numbers + except Exception as exc: + raise ImportError("FeNNol CHEMICAL_CONSTANT dict values require ase.data.atomic_numbers.") from exc + constant = [0.0] * 119 + for symbol, value in self.value.items(): + constant[int(atomic_numbers[str(symbol)])] = float(value) + else: + raise ValueError(f"Unsupported FeNNol CHEMICAL_CONSTANT value type {type(self.value)!r}.") + if self.trainable: + constant = self.param("constant", lambda rng: jnp.asarray(constant, dtype=jnp.float32)) + else: + constant = jnp.asarray(constant, dtype=inputs["coordinates"].dtype) + output = jnp.take(constant, species, axis=0) + output_key = self.output_key if self.output_key is not None else self.name + return {**inputs, output_key: output} + + +class FENNIXModules(nn.Module): + layers: tuple[tuple[type[nn.Module], dict[str, Any]], ...] + + @nn.compact + def __call__(self, inputs): + outputs = inputs + for module_cls, params in self.layers: + outputs = module_cls(**params)(outputs) + return outputs + + +@dataclass(frozen=True) +class GraphSpec: + key: str + cutoff: float + parent_graph: str | None = None + remove_hydrogens: bool = False + switch_params: dict[str, Any] | None = None + + +def _graph_from_positions_bruteforce(positions: np.ndarray, cutoff: float) -> tuple[np.ndarray, np.ndarray]: + n_atoms = int(positions.shape[0]) + if n_atoms < 2: + return np.zeros(0, dtype=np.int32), np.zeros(0, dtype=np.int32) + p1, p2 = np.triu_indices(n_atoms, 1) + vec = positions[p2] - positions[p1] + d2 = np.sum(vec * vec, axis=-1) + keep = d2 < cutoff * cutoff + src = np.concatenate([p1[keep], p2[keep]]).astype(np.int32) + dst = np.concatenate([p2[keep], p1[keep]]).astype(np.int32) + return src, dst + + +def _graph_edges_from_atoms(atoms, positions: np.ndarray, cutoff: float) -> tuple[np.ndarray, np.ndarray]: + try: + work = atoms.copy() + work.set_positions(positions) + work.set_pbc(False) + src, dst = neighbor_list("ij", work, float(cutoff)) + return np.asarray(src, dtype=np.int32), np.asarray(dst, dtype=np.int32) + except Exception: + return _graph_from_positions_bruteforce(positions, cutoff) + + +def _graph_from_edges( + src: np.ndarray, + dst: np.ndarray, + positions: np.ndarray, + cutoff: float, +) -> dict[str, Any]: + src = np.asarray(src, dtype=np.int32) + dst = np.asarray(dst, dtype=np.int32) + if src.size: + vec = positions[dst] - positions[src] + d2 = np.sum(vec * vec, axis=-1).astype(np.float32) + else: + d2 = np.zeros(0, dtype=np.float32) + return { + "edge_src": jnp.asarray(src, dtype=jnp.int32), + "edge_dst": jnp.asarray(dst, dtype=jnp.int32), + "d12": jnp.asarray(d2), + "cutoff": float(cutoff), + } + + +def _graph_from_atoms( + atoms, + positions: np.ndarray, + cutoff: float, +) -> dict[str, Any]: + src, dst = _graph_edges_from_atoms(atoms, positions, cutoff) + return _graph_from_edges(src, dst, positions, cutoff) + + +def _filter_graph_from_parent( + parent: dict[str, Any], + species: np.ndarray, + positions: np.ndarray, + cutoff: float, + *, + remove_hydrogens: bool = False, +) -> dict[str, Any]: + parent_src = np.asarray(parent["edge_src"], dtype=np.int32) + parent_dst = np.asarray(parent["edge_dst"], dtype=np.int32) + parent_d2 = np.asarray(parent["d12"], dtype=float) + mask = parent_d2 < cutoff * cutoff + if remove_hydrogens and parent_src.size: + mask = np.logical_and(mask, species[parent_src] > 1) + filter_indices = np.nonzero(mask)[0].astype(np.int32) + graph = _graph_from_edges( + parent_src[filter_indices], + parent_dst[filter_indices], + positions, + cutoff, + ) + graph["filter_indices"] = jnp.asarray(filter_indices, dtype=jnp.int32) + return graph + + +def _process_graph( + graph, + coordinates, + switch_params: dict[str, Any] | None = None, + cutoff: float | None = None, +): + src = graph["edge_src"] + dst = graph["edge_dst"] + vec = coordinates[dst] - coordinates[src] + d2 = jnp.sum(vec * vec, axis=-1) + distances = _safe_sqrt(d2) + cutoff_value = float(cutoff if cutoff is not None else graph["cutoff"]) + edge_mask = d2 < cutoff_value * cutoff_value + switch_params = dict(switch_params or {}) + switch_type = str(switch_params.get("switch_type", "hard")).strip().lower() + if switch_type == "hard": + switch = jnp.where(edge_mask, 1.0, 0.0) + elif switch_type == "polynomial": + p = float(switch_params.get("p", 3.0)) + d = distances / cutoff_value + switch = ( + 1.0 + - 0.5 * (p + 1) * (p + 2) * d**p + + p * (p + 2) * d ** (p + 1) + - 0.5 * p * (p + 1) * d ** (p + 2) + ) + switch = jnp.where(edge_mask, switch, 0.0) + else: + raise NotImplementedError(f"FeNNol graph switch {switch_type!r} is not supported.") + return {**graph, "vec": vec, "d12": d2, "distances": distances, "edge_mask": edge_mask, "switch": switch} + + +@dataclass(frozen=True) +class BlockIndexSpec: + output_key: str + block_names: tuple[str, ...] + + +def _normalise_block_name(name: str) -> str: + return str(name).strip().upper() + + +def _element_block_name(atomic_number: int, block_names: tuple[str, ...]) -> str | None: + if int(atomic_number) >= len(chemical_symbols): + return None + symbol = chemical_symbols[int(atomic_number)] + exact = {name: name for name in block_names} + folded = {_normalise_block_name(name): name for name in block_names} + if symbol in exact: + return symbol + if _normalise_block_name(symbol) in folded: + return folded[_normalise_block_name(symbol)] + family = _element_family_name(int(atomic_number)) + if family is not None and family in exact: + return family + if family is not None and _normalise_block_name(family) in folded: + return folded[_normalise_block_name(family)] + return None + + +def _block_index(species: np.ndarray, block_names: tuple[str, ...]) -> dict[str, jnp.ndarray]: + out: dict[str, jnp.ndarray] = {} + unmatched: list[str] = [] + for name in block_names: + idxs = [] + for idx, z in enumerate(species): + block = _element_block_name(int(z), block_names) + if block is None and name == block_names[0]: + symbol = chemical_symbols[int(z)] if int(z) < len(chemical_symbols) else f"Z={int(z)}" + unmatched.append(symbol) + if block == name: + idxs.append(idx) + out[name] = jnp.asarray(np.asarray(idxs, dtype=np.int32)) + if unmatched: + raise ValueError( + "FeNNol block-index modules do not define a block for input elements " + f"{sorted(set(unmatched))}; available blocks are {list(block_names)}." + ) + return out + + +MODULES: dict[str, type[nn.Module]] = { + "MACE": MACE, + "SPECIES_ENCODING": SpeciesEncoding, + "NEURAL_NET": FullyConnectedNet, + "CHARGE_HYPOTHESIS": ChargeHypothesis, + "CONCATENATE": Concatenate, + "RASTER": RaSTER, + "BLOCK_INDEX_NET": BlockIndexNet, + "ENSEMBLE_STAT": EnsembleStat, + "REPULSION_NLH": RepulsionNLH, + "ADD": Add, + "RESHAPE": Reshape, + "SCATTER_SYSTEM": ScatterSystem, + "SUM_AXIS": SumAxis, + "ACTIVATION": Activation, + "CHEMICAL_CONSTANT": ChemicalConstant, +} + +PREPROCESSING: dict[str, type[nn.Module] | None] = { + "GRAPH_FILTER": GraphFilterProcessor, + "BLOCK_INDEXER": None, +} + + +def _registry_key(name: str, params: dict[str, Any], field: str) -> str: + value = params.get(field) or params.get("FID") or params.get("module_name") or name + return str(value).strip().upper() + + +def _layer_params(name: str, params: dict[str, Any]) -> dict[str, Any]: + cleaned = { + key: value + for key, value in params.items() + if key not in {"module_name", "FID", "FPID"} + } + for key in ( + "neurons", + "hidden_neurons", + "keys", + "shape", + "lode_extra_powers", + "update_hidden", + "radial_network_hidden", + "axis", + ): + if key in cleaned and isinstance(cleaned[key], list): + cleaned[key] = tuple(cleaned[key]) + cleaned["name"] = name + return cleaned + + +def _build_fennix_layers( + program: FennolProgram, +): + graph_specs: list[GraphSpec] = [] + graph_cutoffs: dict[str, float] = {} + block_index_keys: set[str] = set() + layers: list[tuple[type[nn.Module], dict[str, Any]]] = [] + base_cutoff = float(program.cutoff or 0.0) + + for step in program.preprocessing: + name = step.name + params = dict(step.params) + if name == "graph" and "module_name" not in params and "FPID" not in params: + graph_key = str(params.get("graph_key", name)) + cutoff = float(params.get("cutoff", base_cutoff)) + switch_params = dict(params.get("switch_params", {})) + if bool(switch_params.get("trainable", False)): + raise ValueError( + f"FeNNol base graph {graph_key!r} uses a trainable switch; " + "this MAPLE runtime currently supports trainable switches only in GRAPH_FILTER." + ) + graph_specs.append(GraphSpec(graph_key, cutoff, switch_params=switch_params)) + graph_cutoffs[graph_key] = cutoff + continue + + key = step.fid + if key == "GRAPH_FILTER": + graph_key = str(params.get("graph_key", name)) + parent_graph = str(params.get("parent_graph", "graph")) + cutoff = float(params["cutoff"]) + graph_specs.append( + GraphSpec( + graph_key, + cutoff, + parent_graph=parent_graph, + remove_hydrogens=bool(params.get("remove_hydrogens", False)), + ) + ) + graph_cutoffs[graph_key] = cutoff + layer_name = f"{graph_key}_Filter_{parent_graph}" + layers.append( + ( + GraphFilterProcessor, + { + "name": layer_name, + "graph_key": graph_key, + "parent_graph": parent_graph, + "output_key": graph_key, + "cutoff": float(params["cutoff"]), + "switch_params": dict(params.get("switch_params", {})), + "remove_hydrogens": bool(params.get("remove_hydrogens", False)), + }, + ) + ) + continue + if key == "BLOCK_INDEXER": + block_index_keys.add(str(params.get("output_key", "block_index"))) + continue + supported = ", ".join(["GRAPH", *sorted(PREPROCESSING)]) + raise ValueError( + f"Unsupported FeNNol preprocessing {key!r} in block {name!r}. " + f"Supported preprocessing: {supported}" + ) + + for step in program.modules: + name = step.name + params = dict(step.params) + key = step.fid + module_cls = MODULES.get(key) + if module_cls is None: + supported = ", ".join(sorted(MODULES)) + raise ValueError( + f"Unsupported FeNNol module {key!r} in block {name!r}. " + f"Supported modules: {supported}" + ) + if key == "MACE": + _require_e3nn_jax() + if key == "BLOCK_INDEX_NET": + block_index_keys.add(str(params.get("block_index_key", "block_index"))) + layer_params = _layer_params(name, params) + fields = getattr(module_cls, "__dataclass_fields__", {}) + if "_graphs_properties" in fields: + layer_params["_graphs_properties"] = { + graph_key: {"cutoff": cutoff, "directed": True} + for graph_key, cutoff in graph_cutoffs.items() + } + layers.append((module_cls, layer_params)) + + if not graph_cutoffs: + raise ValueError("FeNNol model did not define any supported graph preprocessing.") + block_index_specs = _infer_block_index_specs(program, tuple(sorted(block_index_keys))) + return tuple(layers), tuple(graph_specs), block_index_specs + + +def _infer_block_index_specs(program: FennolProgram, block_index_keys: tuple[str, ...]) -> tuple[BlockIndexSpec, ...]: + if not block_index_keys: + return () + variables = program.variables.get("params", {}) + names_by_key: dict[str, set[str]] = {key: set() for key in block_index_keys} + for step in program.modules: + if step.fid != "BLOCK_INDEX_NET": + continue + key = str(step.params.get("block_index_key", "block_index")) + params = variables.get(step.name, {}) + if isinstance(params, dict): + for name, value in params.items(): + if isinstance(value, dict): + names_by_key.setdefault(key, set()).add(str(name)) + specs = [] + for key in block_index_keys: + names = tuple(sorted(names_by_key.get(key, ()))) + if names: + specs.append(BlockIndexSpec(key, names)) + return tuple(specs) + + +def _aggregate_energy(outputs: dict[str, Any], energy_terms: tuple[str, ...]): + if not energy_terms: + raise ValueError("FeNNol model has no energy_terms for potential energy.") + species = outputs["species"] + nsys = outputs["natoms"].shape[0] + atomic_energies = 0.0 + system_energies = 0.0 + for term in energy_terms: + if term not in outputs: + raise KeyError(f"FeNNol energy term {term!r} was not produced by the module chain.") + values = outputs[term] + if values.ndim > 1 and values.shape[-1] == 1: + values = jnp.squeeze(values, axis=-1) + if values.shape[0] == nsys and nsys != species.shape[0]: + system_energies = system_energies + values + else: + if values.shape != species.shape: + raise ValueError( + f"FeNNol energy term {term!r} has shape {values.shape}; " + f"expected atomic shape {species.shape} or system shape {(nsys,)}." + ) + atomic_energies = atomic_energies + values + if isinstance(atomic_energies, jnp.ndarray): + energies = jax.ops.segment_sum( + atomic_energies, + outputs["batch_index"], + num_segments=nsys, + ) + else: + energies = jnp.zeros(nsys, dtype=outputs["coordinates"].dtype) + total = energies + system_energies + return total, {**outputs, "atomic_energies": atomic_energies, "total_energy": total} + + +############################################ +#----------- Runtime Class ---------------- +############################################ + +@dataclass +class FENNIXRuntime: + variables: dict[str, Any] + modules: FENNIXModules + energy_terms: tuple[str, ...] + energy_unit: str + graph_specs: tuple[GraphSpec, ...] + block_index_specs: tuple[BlockIndexSpec, ...] + dtype: Any + + @property + def graph_cutoffs(self) -> dict[str, float]: + return {spec.key: spec.cutoff for spec in self.graph_specs} + + @property + def _base_graph_keys(self) -> tuple[str, ...]: + return tuple(spec.key for spec in self.graph_specs if spec.parent_graph is None) + + @property + def _base_graph_specs(self) -> tuple[GraphSpec, ...]: + return tuple(spec for spec in self.graph_specs if spec.parent_graph is None) + + def __post_init__(self): + def apply_total(variables, data): + out = self.modules.apply(variables, data) + return _aggregate_energy(out, self.energy_terms) + + self._apply_total = jax.jit(apply_total) + + def scalar_energy(coordinates, data): + data = {**data, "coordinates": coordinates} + for spec in self._base_graph_specs: + data = { + **data, + spec.key: _process_graph( + data[spec.key], + coordinates, + spec.switch_params, + spec.cutoff, + ), + } + energy, out = apply_total(self.variables, data) + return energy.sum(), out + + def hvp_energy_forces(coordinates, vector, data): + def energy_only(x): + return scalar_energy(x, data)[0] + + (energy, grad), (_, hvp) = jax.jvp( + jax.value_and_grad(energy_only), + (coordinates,), + (vector,), + ) + return energy, -grad, hvp + + # Basic products： + self._energy_and_grad = jax.jit(jax.value_and_grad(scalar_energy, has_aux=True)) + self._hessian = jax.jit(jax.hessian(lambda coordinates, data: scalar_energy(coordinates, data)[0])) + self._hvp = jax.jit(hvp_energy_forces) + + def make_inputs(self, atoms, total_charge: float): + species = np.asarray(atoms.get_atomic_numbers(), dtype=np.int32) + positions = np.asarray(atoms.get_positions(), dtype=np.float64 if self.dtype == jnp.float64 else np.float32) + coordinates = jnp.asarray(positions, dtype=self.dtype) + inputs = { + "species": jnp.asarray(species), + "coordinates": coordinates, + "natoms": jnp.asarray([len(species)], dtype=jnp.int32), + "batch_index": jnp.zeros(len(species), dtype=jnp.int32), + "total_charge": jnp.asarray(total_charge, dtype=self.dtype), + } + for spec in self.block_index_specs: + inputs[spec.output_key] = _block_index(species, spec.block_names) + for spec in self.graph_specs: + if spec.parent_graph is None: + inputs[spec.key] = _graph_from_atoms( + atoms, + positions, + spec.cutoff, + ) + else: + if spec.parent_graph not in inputs: + raise ValueError( + f"FeNNol graph filter {spec.key!r} references missing parent graph " + f"{spec.parent_graph!r}." + ) + inputs[spec.key] = _filter_graph_from_parent( + inputs[spec.parent_graph], + species, + positions, + spec.cutoff, + remove_hydrogens=spec.remove_hydrogens, + ) + return inputs + + def energy_forces(self, atoms, total_charge: float): + data = self.make_inputs(atoms, total_charge) + (energy, out), grad = self._energy_and_grad(data["coordinates"], data) + return float(energy), np.asarray(-grad), out + + def energy(self, atoms, total_charge: float): + data = self.make_inputs(atoms, total_charge) + for spec in self._base_graph_specs: + data = { + **data, + spec.key: _process_graph( + data[spec.key], + data["coordinates"], + spec.switch_params, + spec.cutoff, + ), + } + energy, out = self._apply_total(self.variables, data) + return float(energy.sum()), out + + def hessian(self, atoms, total_charge: float): + data = self.make_inputs(atoms, total_charge) + hess = self._hessian(data["coordinates"], data) + return np.asarray(hess).reshape(3 * len(atoms), 3 * len(atoms)) + + def hvp(self, atoms, total_charge: float, vector): + data = self.make_inputs(atoms, total_charge) + direction = np.asarray(vector, dtype=np.float64 if self.dtype == jnp.float64 else np.float32) + direction = direction.reshape(len(atoms), 3) + energy, forces, hvp = self._hvp(data["coordinates"], jnp.asarray(direction, dtype=self.dtype), data) + return ( + np.asarray(hvp).reshape(3 * len(atoms)), + np.asarray(forces).reshape(3 * len(atoms)), + float(energy), + ) + +############################################ +#----------- Runtime Loader ---------------- +############################################ + +def load_fennol_runtime(model_path: str | Path, *, use_float64: bool = False) -> FENNIXRuntime: + if use_float64: + jax.config.update("jax_enable_x64", True) + path = Path(model_path) + if not path.exists(): + raise FileNotFoundError(f"FeNNol model file not found: {path}") + program = load_fennol_program(path) + layers, graph_specs, block_index_specs = _build_fennix_layers(program) + dtype = jnp.float64 if use_float64 else jnp.float32 + raw_unit = program.energy_unit + if raw_unit in {"ev", "electronvolt", "electronvolts"}: + energy_unit = "eV" + elif raw_unit in {"ha", "hartree", "hartrees"}: + energy_unit = "hartree" + else: + raise ValueError(f"Unsupported FeNNol energy unit: {program.energy_unit}") + return FENNIXRuntime( + variables=_jaxify_variables(program.variables), + modules=FENNIXModules(layers), + energy_terms=program.energy_terms, + energy_unit=energy_unit, + graph_specs=graph_specs, + block_index_specs=block_index_specs, + dtype=dtype, + ) diff --git a/maple/function/calculator/fennol/nlh_coeffs.dat b/maple/function/calculator/fennol/nlh_coeffs.dat new file mode 100644 index 00000000..95d74ffe --- /dev/null +++ b/maple/function/calculator/fennol/nlh_coeffs.dat @@ -0,0 +1,4279 @@ +# Z1 Z2 a1 b1[1/Ang] a2 b2[1/Ang] a3 b3[1/Ang] error(V>30) error(V>10) + 1 1 -8.99999 9.55658 9.99999 8.89086 0.00000 0.00000 1.32% 3.14% + 1 2 0.94987 4.64258 0.05013 0.00000 0.00000 0.00000 1.02% 1.22% + 1 3 0.43236 8.97939 0.56764 2.09066 0.00000 0.00000 1.22% 2.32% + 1 4 0.18682 17.23310 0.81318 2.90303 0.00000 0.00000 2.02% 4.78% + 1 5 0.07991 33.23003 0.92009 3.56059 0.00000 0.00000 3.42% 6.23% + 1 6 0.04216 52.55236 0.95784 4.02649 0.00000 0.00000 3.56% 10.02% + 1 7 0.00946 253.62770 0.99054 4.54159 0.00000 0.00000 4.68% 12.25% + 1 8 0.00153 999.99999 0.99847 4.93687 0.00000 0.00000 4.80% 13.13% + 1 9 1.00000 5.38074 0.00000 0.00000 0.00000 0.00000 5.88% 13.62% + 1 10 0.05491 46.95345 0.94509 4.72304 0.00000 0.00000 1.24% 2.56% + 1 11 0.04032 60.84911 0.92627 5.20991 0.03342 0.04652 0.87% 1.12% + 1 12 0.70095 7.44242 0.29905 2.04960 0.00000 0.00000 1.50% 2.90% + 1 13 0.00621 252.79082 0.50772 9.68628 0.48608 2.65998 2.26% 4.40% + 1 14 0.34955 14.03500 0.65045 3.21949 0.00000 0.00000 3.38% 6.01% + 1 15 0.28809 17.15894 0.71191 3.47154 0.00000 0.00000 3.47% 7.14% + 1 16 0.22579 22.36467 0.77421 3.77146 0.00000 0.00000 4.50% 8.32% + 1 17 0.19633 25.98855 0.80367 3.96955 0.00000 0.00000 4.61% 10.14% + 1 18 0.28115 19.72677 0.71885 3.41452 0.00000 0.00000 1.93% 1.95% + 1 19 0.31388 17.37283 0.68612 3.28805 0.00000 0.00000 1.46% 2.81% + 1 20 0.27641 19.56308 0.72359 3.51229 0.00000 0.00000 1.19% 1.46% + 1 21 0.22186 24.68168 0.77814 3.85354 0.00000 0.00000 1.22% 1.48% + 1 22 0.20192 26.76673 0.79808 4.05412 0.00000 0.00000 1.18% 1.46% + 1 23 0.18557 28.77993 0.81443 4.24139 0.00000 0.00000 1.09% 1.55% + 1 24 0.17485 30.07874 0.82515 4.40623 0.00000 0.00000 0.96% 1.59% + 1 25 0.16114 32.19712 0.83886 4.59356 0.00000 0.00000 0.87% 1.63% + 1 26 0.15111 33.91723 0.84889 4.76731 0.00000 0.00000 0.80% 1.41% + 1 27 0.14361 35.36650 0.85639 4.92614 0.00000 0.00000 0.74% 1.56% + 1 28 0.14838 33.67940 0.85162 5.01518 0.00000 0.00000 0.70% 1.37% + 1 29 0.13430 35.85763 0.16206 7.28149 0.70363 4.81732 0.82% 1.39% + 1 30 0.09832 46.12699 0.68380 6.62455 0.21788 2.96968 1.07% 1.96% + 1 31 0.06602 62.98290 0.56769 8.18614 0.36629 3.37417 1.53% 2.29% + 1 32 0.05472 72.97768 0.52868 9.06263 0.41660 3.48477 1.73% 3.85% + 1 33 0.03883 97.56103 0.46360 10.63747 0.49757 3.72731 2.08% 5.01% + 1 34 0.42820 13.56472 0.57180 3.94371 0.00000 0.00000 2.58% 5.55% + 1 35 0.38879 15.24124 0.61121 4.07610 0.00000 0.00000 2.93% 6.25% + 1 36 0.03120 128.30144 0.54833 10.78017 0.42046 3.08463 1.34% 1.33% + 1 37 0.03562 109.39316 0.55841 10.68204 0.40597 2.93823 1.09% 1.15% + 1 38 0.52430 13.01856 0.47570 3.16014 0.00000 0.00000 1.15% 1.06% + 1 39 0.45163 15.31090 0.54837 3.48568 0.00000 0.00000 1.75% 2.48% + 1 40 0.42533 16.37774 0.57467 3.61984 0.00000 0.00000 1.76% 3.56% + 1 41 0.39369 17.92862 0.60631 3.77972 0.00000 0.00000 2.01% 3.98% + 1 42 0.36379 19.69233 0.63621 3.94243 0.00000 0.00000 2.33% 4.31% + 1 43 0.34355 21.04338 0.65645 4.07519 0.00000 0.00000 2.40% 4.95% + 1 44 0.31928 22.91568 0.68072 4.22519 0.00000 0.00000 2.66% 5.36% + 1 45 0.30242 24.45297 0.69758 4.34337 0.00000 0.00000 2.86% 5.55% + 1 46 0.30010 24.76124 0.69990 4.38190 0.00000 0.00000 2.53% 4.79% + 1 47 0.31534 23.52899 0.68466 4.32286 0.00000 0.00000 1.68% 3.53% + 1 48 0.35335 20.48079 0.55818 4.39438 0.08847 2.83301 0.80% 0.93% + 1 49 0.31205 22.34829 0.33374 5.93009 0.35421 3.33143 0.88% 1.28% + 1 50 0.23546 26.16157 0.27158 8.97835 0.49296 3.59219 1.08% 2.02% + 1 51 0.04872 70.33013 0.39148 14.88258 0.55980 3.73272 1.41% 2.74% + 1 52 0.03264 104.37745 0.39905 15.82604 0.56831 3.75650 1.63% 3.78% + 1 53 0.02274 156.32321 0.39737 16.85486 0.57989 3.79366 1.96% 4.43% + 1 54 0.14952 37.18313 0.45538 9.55491 0.39509 2.93589 1.11% 1.62% + 1 55 0.12725 41.78736 0.45726 10.23585 0.41550 3.00012 1.08% 1.21% + 1 56 0.07652 59.71734 0.44507 12.36259 0.47841 3.31119 1.58% 3.19% + 1 57 0.04322 91.07460 0.44757 14.50428 0.50921 3.28116 1.73% 3.72% + 1 58 0.13247 43.00027 0.44211 9.96398 0.42542 3.32573 0.95% 0.92% + 1 59 0.13740 42.55054 0.44750 9.68774 0.41510 3.36186 0.87% 0.85% + 1 60 0.14038 42.45231 0.45585 9.46680 0.40377 3.38968 0.81% 0.86% + 1 61 0.14312 42.33131 0.46468 9.27515 0.39219 3.41489 0.78% 0.92% + 1 62 0.14612 42.09708 0.47658 9.06068 0.37729 3.42644 0.77% 1.09% + 1 63 0.14960 41.70091 0.49070 8.83869 0.35970 3.42530 0.77% 1.16% + 1 64 0.10222 55.30602 0.46497 10.61671 0.43281 3.73916 1.02% 1.23% + 1 65 0.16351 39.42598 0.52344 8.27015 0.31304 3.37072 0.79% 1.31% + 1 66 0.17287 37.82521 0.53984 7.98719 0.28729 3.32475 0.89% 1.48% + 1 67 0.17760 37.03682 0.55312 7.85315 0.26928 3.29677 1.01% 1.67% + 1 68 0.18270 36.29110 0.57057 7.69809 0.24673 3.23281 1.05% 1.52% + 1 69 0.18358 36.23388 0.59404 7.61001 0.22239 3.10271 1.03% 1.50% + 1 70 0.17755 37.04485 0.63440 7.62434 0.18805 2.68190 1.14% 1.92% + 1 71 0.08874 65.20415 0.51681 10.83261 0.39445 3.73585 0.80% 1.32% + 1 72 0.06570 84.69672 0.48956 12.23231 0.44474 3.97061 1.06% 1.82% + 1 73 0.06066 91.26766 0.48287 12.66457 0.45646 4.02968 1.15% 2.66% + 1 74 0.04931 114.23437 0.46912 13.60158 0.48157 4.14043 1.43% 3.19% + 1 75 0.04031 142.09002 0.45268 14.62952 0.50701 4.25615 1.72% 3.65% + 1 76 0.03576 162.62196 0.44087 15.35970 0.52336 4.34088 1.79% 4.35% + 1 77 0.44809 17.96108 0.55191 4.45402 0.00000 0.00000 2.12% 4.33% + 1 78 0.45521 17.82008 0.54479 4.41523 0.00000 0.00000 1.89% 3.91% + 1 79 0.03452 181.61003 0.45223 15.53852 0.51325 4.27715 1.41% 3.12% + 1 80 0.06517 85.88336 0.51398 12.65836 0.42085 3.80761 0.50% 0.70% + 1 81 0.08304 68.67173 0.52905 11.83729 0.38791 3.62614 0.57% 0.91% + 1 82 0.07391 77.67607 0.54022 12.10886 0.38586 3.55263 0.65% 1.88% + 1 83 0.05895 98.81204 0.53958 12.82872 0.40148 3.59251 0.92% 2.67% + 1 84 0.05167 115.56402 0.53941 13.26113 0.40892 3.59907 1.15% 3.41% + 1 85 0.04399 143.17989 0.53734 13.78896 0.41867 3.61643 1.44% 4.34% + 1 86 0.11662 53.42223 0.58761 10.46085 0.29577 2.85863 0.75% 1.69% + 1 87 0.12204 51.21918 0.58580 10.43023 0.29217 2.76729 0.53% 0.78% + 1 88 0.06878 88.39946 0.59376 12.09977 0.33746 2.95781 1.09% 3.34% + 1 89 0.04812 132.87142 0.58475 13.16824 0.36713 3.08592 1.48% 3.98% + 1 90 0.59837 15.25050 0.40163 3.22503 0.00000 0.00000 1.95% 4.14% + 1 91 0.03975 157.87629 0.50575 15.14476 0.45450 3.78300 1.09% 3.04% + 1 92 0.03782 172.37632 0.49073 15.71551 0.47145 3.90560 1.12% 2.96% + 2 2 0.44025 8.75372 0.55975 1.86780 0.00000 0.00000 0.94% 1.58% + 2 3 0.22084 16.33466 0.77916 2.68757 0.00000 0.00000 2.12% 3.41% + 2 4 0.15682 21.51717 0.84318 3.06824 0.00000 0.00000 1.86% 2.26% + 2 5 0.08918 33.16224 0.91082 3.62754 0.00000 0.00000 2.27% 3.01% + 2 6 0.04578 55.06311 0.95422 4.14842 0.00000 0.00000 2.88% 5.20% + 2 7 0.01725 145.87519 0.98275 4.64803 0.00000 0.00000 3.50% 7.02% + 2 8 0.00251 999.99998 0.99749 5.11935 0.00000 0.00000 4.22% 9.05% + 2 9 0.02516 95.54002 0.95791 5.17262 0.01693 0.00000 1.86% 1.90% + 2 10 0.76251 7.00553 0.23749 1.77935 0.00000 0.00000 3.02% 4.90% + 2 11 0.61315 8.62259 0.38685 2.33170 0.00000 0.00000 3.35% 5.42% + 2 12 0.46969 11.17304 0.53031 2.72230 0.00000 0.00000 3.47% 4.37% + 2 13 0.38187 13.74509 0.61813 3.03497 0.00000 0.00000 3.29% 4.50% + 2 14 0.30709 17.33509 0.69291 3.34101 0.00000 0.00000 3.64% 4.85% + 2 15 0.25952 20.45628 0.74048 3.58266 0.00000 0.00000 3.68% 6.06% + 2 16 0.20868 25.61218 0.79132 3.87320 0.00000 0.00000 4.34% 6.88% + 2 17 0.28864 18.00218 0.71136 3.53938 0.00000 0.00000 2.30% 4.27% + 2 18 0.19272 24.75324 0.70094 4.62159 0.10634 1.28285 2.24% 2.66% + 2 19 0.20270 24.32473 0.70978 4.49734 0.08753 1.19522 1.58% 3.23% + 2 20 0.18320 26.31901 0.67363 4.90317 0.14317 1.70351 1.40% 2.39% + 2 21 0.17699 27.33375 0.67026 5.00029 0.15275 1.99688 1.27% 2.71% + 2 22 0.15789 30.18575 0.65196 5.32790 0.19016 2.36762 1.25% 2.16% + 2 23 0.13741 33.60655 0.58708 5.89768 0.27551 2.84741 1.33% 1.93% + 2 24 0.12448 36.22323 0.55066 6.30126 0.32486 3.14230 1.30% 2.14% + 2 25 0.11128 39.68857 0.46829 6.94100 0.42042 3.55705 1.26% 1.78% + 2 26 0.10241 42.16227 0.43432 7.41625 0.46327 3.77374 1.30% 2.54% + 2 27 0.08602 47.87058 0.38803 8.35485 0.52595 4.00419 1.45% 2.78% + 2 28 0.07497 53.58743 0.40094 8.73451 0.52408 4.06738 1.51% 2.46% + 2 29 0.05932 66.01636 0.49324 8.80409 0.44744 3.70330 1.55% 2.22% + 2 30 0.04983 79.82594 0.60757 8.49164 0.34259 3.13860 1.59% 2.00% + 2 31 0.58154 10.34381 0.41846 3.34814 0.00000 0.00000 1.93% 1.98% + 2 32 0.54041 11.26367 0.45959 3.47667 0.00000 0.00000 2.11% 2.57% + 2 33 0.02070 182.95700 0.47938 11.83738 0.49991 3.62650 2.42% 3.33% + 2 34 0.44104 14.10635 0.55896 3.83431 0.00000 0.00000 2.80% 3.94% + 2 35 0.49750 12.88030 0.49980 3.55174 0.00269 0.00000 1.51% 1.45% + 2 36 0.40489 14.86888 0.49575 4.60954 0.09935 1.62678 1.33% 1.56% + 2 37 0.38313 15.79086 0.48546 4.85964 0.13141 1.86568 1.28% 1.70% + 2 38 0.37602 16.37762 0.46226 5.00208 0.16172 2.06465 1.15% 1.44% + 2 39 0.34793 17.40402 0.34840 5.99758 0.30367 2.75088 1.11% 1.19% + 2 40 0.37314 17.08919 0.27095 5.89677 0.35591 3.02414 1.00% 1.38% + 2 41 0.02995 104.65614 0.45431 13.39011 0.51574 3.47904 1.03% 1.23% + 2 42 0.01841 171.11637 0.42548 14.99676 0.55611 3.67592 0.87% 1.46% + 2 43 0.40446 17.46365 0.59554 3.86552 0.00000 0.00000 0.76% 1.87% + 2 44 0.39107 18.15503 0.60893 3.95456 0.00000 0.00000 0.79% 2.18% + 2 45 0.38513 18.45992 0.61487 4.01394 0.00000 0.00000 0.74% 1.90% + 2 46 0.01871 154.42745 0.38194 16.70089 0.59935 3.98203 0.77% 1.43% + 2 47 0.28832 22.74152 0.33385 6.64612 0.37782 3.33126 0.74% 1.07% + 2 48 0.25189 25.44388 0.44512 6.73311 0.30299 2.92235 0.99% 1.39% + 2 49 0.20309 29.19319 0.42767 8.05494 0.36925 3.09496 1.27% 1.82% + 2 50 0.16992 32.45704 0.41919 9.15616 0.41089 3.20603 1.31% 2.46% + 2 51 0.10158 43.48423 0.42259 11.62630 0.47583 3.37688 1.44% 3.00% + 2 52 0.06018 61.27580 0.42936 13.47385 0.51047 3.48961 1.69% 3.47% + 2 53 0.12100 40.01653 0.43009 10.96062 0.44891 3.19557 1.13% 1.98% + 2 54 0.44413 16.98362 0.51449 3.85049 0.04137 1.27715 1.50% 1.40% + 2 55 0.30036 23.07076 0.49448 5.82524 0.20517 2.34987 1.34% 1.75% + 2 56 0.26900 25.22640 0.48503 6.39474 0.24597 2.58062 1.24% 1.55% + 2 57 0.29962 23.63174 0.33128 7.07561 0.36911 2.87529 1.11% 1.20% + 2 58 0.33396 21.14428 0.58879 5.00318 0.07725 1.76824 1.39% 1.34% + 2 59 0.31408 22.33459 0.60777 5.20017 0.07815 1.79322 1.29% 1.27% + 2 60 0.30474 22.95584 0.62187 5.29525 0.07339 1.76557 1.29% 1.27% + 2 61 0.29892 23.44603 0.63419 5.35046 0.06689 1.71397 1.25% 1.27% + 2 62 0.29307 23.94060 0.64416 5.42026 0.06277 1.68273 1.28% 1.34% + 2 63 0.28787 24.36451 0.65169 5.49865 0.06044 1.67095 1.34% 1.47% + 2 64 0.29096 23.38542 0.61823 5.70941 0.09081 2.17814 1.41% 1.45% + 2 65 0.28689 24.36444 0.65900 5.59546 0.05411 1.60687 1.25% 1.55% + 2 66 0.27139 25.65093 0.66595 5.81115 0.06266 1.73757 1.18% 1.47% + 2 67 0.26103 26.59285 0.66878 5.98805 0.07019 1.84286 1.17% 1.44% + 2 68 0.24403 28.17614 0.66712 6.29139 0.08886 2.05102 1.07% 1.26% + 2 69 0.23079 29.53980 0.66056 6.57286 0.10866 2.21714 1.08% 1.30% + 2 70 0.23787 27.99936 0.63067 6.75755 0.13145 2.35011 1.30% 1.31% + 2 71 0.16292 39.17850 0.61905 7.98377 0.21803 2.92357 0.75% 0.99% + 2 72 0.14946 41.84829 0.57445 8.72511 0.27609 3.27058 0.68% 1.00% + 2 73 0.12034 49.34025 0.55072 9.74146 0.32893 3.50870 0.57% 1.20% + 2 74 0.09548 58.72660 0.52845 10.82004 0.37607 3.71645 0.55% 1.52% + 2 75 0.07184 73.46089 0.50878 12.03733 0.41937 3.90326 0.69% 1.84% + 2 76 0.07030 74.39517 0.50207 12.29321 0.42763 3.94695 0.58% 2.66% + 2 77 0.06922 75.29183 0.49854 12.47921 0.43224 3.96950 0.54% 2.21% + 2 78 0.08199 66.01221 0.50273 11.96730 0.41528 3.88299 0.50% 1.28% + 2 79 0.14755 42.10194 0.53658 9.61309 0.31587 3.38697 0.65% 0.61% + 2 80 0.19203 33.75930 0.55533 8.56432 0.25264 2.99773 0.76% 0.82% + 2 81 0.15400 40.71472 0.56861 9.30963 0.27739 3.06741 0.85% 1.30% + 2 82 0.11010 52.87743 0.57579 10.47019 0.31410 3.16642 0.89% 1.86% + 2 83 0.08685 63.97477 0.57410 11.30912 0.33905 3.25267 1.20% 2.60% + 2 84 0.06681 79.97290 0.56788 12.21838 0.36532 3.34160 1.48% 3.16% + 2 85 0.09126 61.39103 0.57722 11.32682 0.33153 3.09633 0.96% 1.40% + 2 86 0.58780 14.77825 0.38529 3.65723 0.02690 1.27749 1.64% 1.48% + 2 87 0.56650 15.44451 0.38958 3.84301 0.04392 1.53189 1.39% 1.28% + 2 88 0.19896 32.73718 0.50799 9.53468 0.29305 2.78484 1.47% 2.42% + 2 89 0.13034 44.78990 0.54355 10.91031 0.32610 2.92284 1.16% 1.80% + 2 90 0.08546 62.65290 0.55641 12.23266 0.35813 3.05964 0.85% 1.47% + 2 91 0.44658 19.44933 0.44443 4.98902 0.10899 2.57728 0.90% 1.50% + 2 92 0.45385 19.46568 0.50763 4.61944 0.03852 1.92858 0.80% 0.96% + 3 3 0.17769 18.89231 0.82231 2.99930 0.00000 0.00000 1.38% 1.50% + 3 4 0.10864 27.10078 0.86019 3.73056 0.03117 0.00000 1.74% 2.16% + 3 5 0.08254 33.40116 0.89455 4.07957 0.02290 0.00000 1.58% 1.52% + 3 6 0.06018 42.85668 0.92448 4.44254 0.01534 0.00000 1.53% 1.48% + 3 7 0.04377 55.37370 0.94667 4.81111 0.00957 0.00000 1.51% 1.45% + 3 8 0.78916 6.24597 0.21084 2.48035 0.00000 0.00000 2.12% 3.21% + 3 9 0.50760 8.82168 0.49240 3.18079 0.00000 0.00000 3.90% 7.14% + 3 10 0.43573 11.27982 0.56427 3.06935 0.00000 0.00000 4.52% 6.90% + 3 11 0.38253 13.11823 0.61747 3.17312 0.00000 0.00000 3.73% 4.13% + 3 12 0.40581 12.80556 0.59419 3.03473 0.00000 0.00000 2.52% 3.89% + 3 13 0.37222 14.10579 0.62778 3.16924 0.00000 0.00000 2.31% 4.17% + 3 14 0.32683 16.21560 0.67317 3.37768 0.00000 0.00000 2.25% 3.52% + 3 15 0.27691 19.28692 0.72309 3.62585 0.00000 0.00000 2.20% 2.91% + 3 16 0.24221 21.61737 0.75081 3.88602 0.00698 0.00000 1.86% 2.04% + 3 17 0.18814 25.40431 0.69250 4.75131 0.11936 1.76149 2.35% 4.75% + 3 18 0.13113 31.73795 0.59063 6.18777 0.27825 2.21221 2.48% 4.21% + 3 19 0.11223 35.81262 0.57897 6.67860 0.30880 2.31046 2.22% 3.52% + 3 20 0.09920 39.78962 0.56490 7.06637 0.33590 2.47990 2.14% 3.28% + 3 21 0.08288 45.02670 0.48223 8.11623 0.43489 2.96329 2.30% 3.98% + 3 22 0.08395 45.65449 0.45114 8.29772 0.46492 3.23156 2.02% 3.94% + 3 23 0.07441 49.17676 0.39445 9.18496 0.53114 3.56530 2.02% 3.54% + 3 24 0.05574 58.83911 0.34016 10.91400 0.60410 3.86887 2.31% 4.21% + 3 25 0.04975 64.91783 0.32273 11.55425 0.62752 4.05083 2.40% 4.76% + 3 26 0.04392 72.85416 0.32132 11.97576 0.63476 4.17136 2.43% 4.42% + 3 27 0.35085 14.08524 0.64915 4.28585 0.00000 0.00000 2.58% 4.00% + 3 28 0.37371 13.66500 0.62629 4.25009 0.00000 0.00000 2.46% 3.82% + 3 29 0.47126 11.82463 0.52874 3.86976 0.00000 0.00000 1.88% 2.14% + 3 30 0.05711 67.19694 0.57342 8.89695 0.36946 3.26335 1.47% 3.00% + 3 31 0.04771 79.01843 0.56370 9.45000 0.38859 3.29605 1.47% 2.54% + 3 32 0.03775 97.72915 0.53313 10.31656 0.42912 3.42401 1.51% 2.13% + 3 33 0.02914 124.77221 0.49660 11.37200 0.47426 3.58429 1.57% 2.00% + 3 34 0.46894 13.50971 0.52795 3.79102 0.00310 0.00000 1.50% 1.90% + 3 35 0.30874 17.80941 0.46430 5.88466 0.22696 2.64102 1.89% 3.22% + 3 36 0.26585 20.05272 0.51733 6.27167 0.21682 2.36368 1.73% 2.41% + 3 37 0.28199 19.78993 0.50145 6.14312 0.21656 2.33448 1.47% 1.91% + 3 38 0.26766 20.97607 0.49145 6.39231 0.24089 2.45147 1.43% 1.77% + 3 39 0.21834 23.65359 0.42647 7.83614 0.35518 2.95747 1.55% 2.82% + 3 40 0.19780 24.82319 0.37392 8.96998 0.42828 3.26821 1.55% 2.77% + 3 41 0.14891 28.79454 0.36260 10.67468 0.48849 3.51682 1.44% 3.47% + 3 42 0.02741 110.40547 0.42480 14.51307 0.54779 3.74241 1.68% 4.02% + 3 43 0.02219 134.01646 0.40809 15.45896 0.56972 3.86448 1.67% 4.47% + 3 44 0.01883 157.68893 0.39722 16.18914 0.58395 3.95267 1.79% 4.81% + 3 45 0.01921 151.97084 0.38882 16.50287 0.59197 4.01870 1.82% 4.39% + 3 46 0.10038 39.94895 0.37116 12.36947 0.52845 3.79341 1.61% 3.84% + 3 47 0.13134 36.49917 0.41621 10.32415 0.45245 3.47953 1.57% 2.69% + 3 48 0.18247 30.73190 0.45058 8.45221 0.36695 3.14219 1.34% 1.69% + 3 49 0.16116 33.49774 0.45518 9.01698 0.38366 3.17705 1.36% 1.60% + 3 50 0.13548 37.38948 0.45356 9.87066 0.41096 3.24971 1.38% 1.69% + 3 51 0.09915 45.34494 0.45149 11.27177 0.44936 3.35041 1.53% 2.23% + 3 52 0.10606 43.35805 0.44581 11.23313 0.44813 3.31136 1.47% 2.38% + 3 53 0.45027 16.65207 0.48747 3.98444 0.06226 1.99700 1.55% 1.92% + 3 54 0.41911 17.88085 0.49509 4.33217 0.08581 1.80392 1.48% 1.98% + 3 55 0.29567 23.21304 0.53697 5.80785 0.16736 2.19666 1.37% 1.45% + 3 56 0.24674 26.81964 0.52670 6.64672 0.22656 2.54626 1.34% 1.54% + 3 57 0.36798 20.59998 0.40498 5.17598 0.22703 2.60922 1.35% 2.24% + 3 58 0.27941 24.71891 0.60788 5.71821 0.11271 2.05388 1.49% 1.72% + 3 59 0.26320 26.23745 0.62730 5.85583 0.10950 2.07961 1.64% 2.04% + 3 60 0.26605 25.96775 0.63305 5.83588 0.10090 2.05723 1.57% 2.44% + 3 61 0.25587 26.84216 0.63615 6.00499 0.10798 2.15614 1.54% 2.31% + 3 62 0.24524 27.84096 0.63910 6.18469 0.11565 2.25314 1.44% 1.99% + 3 63 0.23359 29.00582 0.64197 6.38750 0.12444 2.35072 1.37% 1.76% + 3 64 0.23913 27.53021 0.61683 6.50314 0.14403 2.60814 1.07% 1.00% + 3 65 0.21311 31.50890 0.65193 6.73130 0.13496 2.47864 1.30% 1.63% + 3 66 0.20768 32.22716 0.65422 6.85611 0.13810 2.52264 1.35% 1.72% + 3 67 0.20167 32.99175 0.65447 7.00854 0.14385 2.57715 1.26% 1.63% + 3 68 0.19282 34.29568 0.65684 7.18964 0.15034 2.62358 1.20% 1.50% + 3 69 0.19285 34.22870 0.65444 7.26267 0.15271 2.62844 1.17% 1.40% + 3 70 0.20758 31.30453 0.65338 7.16078 0.13904 2.43664 0.83% 1.07% + 3 71 0.14147 43.46337 0.61658 8.48005 0.24195 3.11861 1.04% 2.35% + 3 72 0.12399 48.01344 0.57477 9.41495 0.30124 3.43052 1.06% 2.32% + 3 73 0.10361 54.88369 0.54817 10.31857 0.34822 3.64992 1.12% 2.99% + 3 74 0.09409 58.72475 0.52831 10.93323 0.37760 3.78579 1.10% 4.20% + 3 75 0.08322 64.45698 0.51562 11.56037 0.40116 3.88831 1.21% 4.46% + 3 76 0.07655 68.60471 0.50807 12.00435 0.41538 3.95199 1.27% 4.22% + 3 77 0.07619 68.69395 0.50376 12.16420 0.42005 3.97590 1.24% 3.95% + 3 78 0.09361 59.49052 0.53426 11.18150 0.37213 3.72008 1.31% 2.94% + 3 79 0.12070 49.49280 0.56919 10.04775 0.31011 3.36355 1.20% 3.32% + 3 80 0.14681 42.23638 0.58157 9.35317 0.27162 3.11513 1.00% 1.31% + 3 81 0.13272 45.77513 0.58308 9.74622 0.28420 3.13596 0.99% 1.19% + 3 82 0.10269 56.29897 0.58871 10.58945 0.30861 3.18534 1.20% 1.31% + 3 83 0.09262 60.99472 0.58310 11.04617 0.32428 3.23578 1.20% 1.60% + 3 84 0.08997 61.88526 0.57601 11.33423 0.33402 3.23736 1.16% 1.77% + 3 85 0.13062 45.00173 0.55321 10.53725 0.31616 3.11944 1.43% 2.39% + 3 86 0.51026 16.66428 0.39426 4.71551 0.09548 2.03557 1.42% 1.45% + 3 87 0.52157 16.63427 0.40453 4.44455 0.07390 1.82825 1.33% 1.40% + 3 88 0.44652 18.75354 0.36913 5.79304 0.18435 2.50995 1.38% 1.52% + 3 89 0.40896 19.84826 0.35484 6.60902 0.23620 2.74674 1.31% 1.53% + 3 90 0.23864 28.44933 0.45232 9.30576 0.30904 3.02405 1.40% 1.61% + 3 91 0.47800 18.30700 0.50342 4.43934 0.01858 1.46078 0.99% 1.47% + 3 92 0.46149 19.08376 0.51556 4.58260 0.02296 1.64647 0.94% 1.21% + 4 4 0.07539 33.12333 0.87884 4.22764 0.04577 0.05701 1.42% 2.91% + 4 5 0.05672 41.38512 0.83257 4.92805 0.11072 1.23507 1.59% 2.93% + 4 6 0.59686 6.98465 0.40314 2.94467 0.00000 0.00000 2.09% 2.79% + 4 7 0.43100 8.83261 0.56900 3.48080 0.00000 0.00000 2.88% 5.21% + 4 8 0.29705 12.30409 0.70295 3.84695 0.00000 0.00000 4.65% 10.22% + 4 9 0.22646 17.70841 0.77354 3.98874 0.00000 0.00000 5.83% 13.46% + 4 10 0.25659 18.30297 0.74341 3.74280 0.00000 0.00000 4.71% 6.31% + 4 11 0.35210 13.84210 0.64790 3.37321 0.00000 0.00000 2.61% 5.42% + 4 12 0.27541 17.91913 0.71108 3.76739 0.01351 0.00000 2.22% 2.22% + 4 13 0.27686 18.36864 0.71089 3.76604 0.01224 0.00000 1.79% 2.14% + 4 14 0.26791 19.31825 0.71908 3.83938 0.01301 0.30692 1.66% 2.06% + 4 15 0.23301 21.44544 0.71667 4.20151 0.05032 1.44431 1.66% 3.20% + 4 16 0.15852 26.97904 0.42959 6.38791 0.41189 3.00383 2.32% 4.48% + 4 17 0.09315 36.47614 0.40935 8.55340 0.49750 3.07673 2.93% 7.29% + 4 18 0.07147 46.81236 0.51907 8.19606 0.40947 2.68063 2.70% 4.85% + 4 19 0.06660 51.27077 0.53371 8.25726 0.39969 2.67725 2.41% 2.88% + 4 20 0.05591 58.88523 0.49870 8.96806 0.44539 2.92146 2.39% 2.67% + 4 21 0.43242 12.25341 0.56758 3.43304 0.00000 0.00000 2.96% 4.70% + 4 22 0.35628 14.52635 0.64372 3.81450 0.00000 0.00000 3.08% 6.32% + 4 23 0.32785 15.82939 0.67215 4.00833 0.00000 0.00000 3.28% 6.07% + 4 24 0.31029 16.78560 0.68971 4.16632 0.00000 0.00000 3.39% 5.79% + 4 25 0.30094 17.26200 0.69906 4.29595 0.00000 0.00000 3.31% 4.98% + 4 26 0.31278 16.55524 0.68722 4.35688 0.00000 0.00000 2.86% 4.46% + 4 27 0.31533 16.59159 0.68467 4.41819 0.00000 0.00000 2.69% 4.04% + 4 28 0.33322 16.29336 0.66678 4.37218 0.00000 0.00000 2.90% 4.59% + 4 29 0.02938 111.42964 0.41854 11.99365 0.55208 3.96793 1.68% 1.65% + 4 30 0.42821 13.48000 0.56711 4.08752 0.00468 0.00000 1.46% 1.56% + 4 31 0.42988 13.63057 0.55738 4.15467 0.01274 0.78210 1.41% 1.60% + 4 32 0.41612 14.22405 0.55085 4.31633 0.03303 1.57655 1.38% 1.57% + 4 33 0.33968 16.42205 0.40015 5.72225 0.26017 3.05140 1.53% 1.76% + 4 34 0.30719 17.95954 0.38850 6.24682 0.30432 3.13750 1.59% 4.06% + 4 35 0.08330 44.98562 0.50698 9.88981 0.40973 3.25501 2.12% 4.45% + 4 36 0.20118 24.62591 0.52394 7.27764 0.27488 2.64638 1.57% 2.28% + 4 37 0.21365 24.27547 0.51786 7.13237 0.26848 2.60053 1.47% 1.48% + 4 38 0.21100 24.75634 0.49092 7.39765 0.29807 2.74863 1.42% 1.67% + 4 39 0.11707 35.14580 0.45775 10.02504 0.42518 3.25802 1.76% 3.62% + 4 40 0.02678 119.14095 0.44983 13.84536 0.52339 3.63661 1.97% 4.36% + 4 41 0.02590 119.97988 0.43211 14.41797 0.54199 3.74707 1.89% 5.94% + 4 42 0.42841 16.49850 0.57159 3.88532 0.00000 0.00000 2.13% 5.77% + 4 43 0.41343 17.17077 0.58657 3.98171 0.00000 0.00000 2.14% 5.57% + 4 44 0.40598 17.50983 0.59402 4.04698 0.00000 0.00000 2.10% 4.93% + 4 45 0.40993 17.43790 0.59007 4.03798 0.00000 0.00000 2.43% 6.50% + 4 46 0.43816 16.34843 0.56184 3.90801 0.00000 0.00000 2.79% 7.44% + 4 47 0.05766 65.27904 0.44139 12.88503 0.50095 3.66278 2.13% 2.50% + 4 48 0.19889 28.98694 0.42690 8.39665 0.37421 3.22207 1.84% 4.74% + 4 49 0.20817 28.32498 0.42665 8.23038 0.36519 3.18055 1.77% 3.99% + 4 50 0.17751 31.61020 0.42927 9.04674 0.39322 3.25288 1.64% 3.21% + 4 51 0.11006 43.02349 0.44246 11.06833 0.44748 3.39771 1.57% 2.61% + 4 52 0.09709 46.62678 0.44104 11.66344 0.46187 3.43627 1.64% 2.12% + 4 53 0.25502 24.82171 0.38912 7.80953 0.35586 3.05078 1.68% 3.02% + 4 54 0.34147 20.81788 0.47464 5.56395 0.18389 2.31918 1.56% 1.66% + 4 55 0.23292 28.21644 0.55368 6.73466 0.21341 2.45648 1.47% 1.56% + 4 56 0.19371 32.51270 0.53721 7.58303 0.26908 2.78181 1.56% 2.48% + 4 57 0.22365 28.72143 0.38121 8.55993 0.39513 3.12439 1.74% 2.97% + 4 58 0.26285 25.76397 0.56908 6.21582 0.16807 2.54690 1.05% 1.15% + 4 59 0.24191 27.70826 0.57361 6.53498 0.18448 2.67180 1.02% 1.08% + 4 60 0.22280 29.73953 0.57747 6.85177 0.19973 2.78447 1.01% 1.12% + 4 61 0.20153 32.45783 0.58403 7.20358 0.21443 2.88569 1.06% 1.20% + 4 62 0.19003 34.15430 0.59238 7.39427 0.21759 2.93416 1.11% 1.38% + 4 63 0.18435 35.20810 0.60200 7.47259 0.21365 2.94929 1.13% 1.48% + 4 64 0.15290 39.65146 0.57501 8.29088 0.27209 3.28859 1.15% 2.66% + 4 65 0.18162 35.84850 0.61487 7.53853 0.20351 2.95846 1.12% 1.51% + 4 66 0.18035 36.05756 0.61826 7.59831 0.20139 2.96967 0.98% 1.15% + 4 67 0.17809 36.45518 0.62290 7.66487 0.19900 2.97110 0.93% 1.10% + 4 68 0.17879 36.40070 0.62822 7.66896 0.19299 2.94318 0.93% 1.16% + 4 69 0.18281 35.61759 0.63122 7.65039 0.18597 2.87436 0.82% 1.46% + 4 70 0.29915 22.45899 0.60362 6.26901 0.09722 2.19610 1.44% 3.62% + 4 71 0.11081 52.99215 0.57941 9.51204 0.30978 3.48271 1.08% 2.49% + 4 72 0.08099 67.33870 0.53049 11.24486 0.38852 3.83914 1.44% 3.93% + 4 73 0.06761 78.05535 0.51774 12.01418 0.41464 3.95003 1.71% 4.26% + 4 74 0.06055 85.69778 0.50886 12.53674 0.43059 4.02251 1.79% 4.26% + 4 75 0.05771 89.15742 0.50384 12.82940 0.43845 4.06416 1.71% 4.16% + 4 76 0.05882 87.37651 0.50082 12.90326 0.44035 4.08178 1.60% 3.99% + 4 77 0.05694 90.50456 0.50618 12.99943 0.43687 4.03973 1.96% 5.39% + 4 78 0.06270 84.43973 0.52741 12.49213 0.40989 3.86943 2.24% 6.76% + 4 79 0.07963 69.58040 0.55431 11.53443 0.36606 3.62256 1.79% 2.74% + 4 80 0.17402 36.40699 0.54964 9.09020 0.27635 3.19703 1.64% 3.46% + 4 81 0.17977 35.42641 0.54256 9.09934 0.27766 3.17264 1.61% 3.27% + 4 82 0.15091 40.69251 0.55139 9.75585 0.29770 3.21488 1.40% 2.50% + 4 83 0.13131 45.35849 0.54904 10.35537 0.31964 3.29224 1.12% 1.70% + 4 84 0.12246 47.80093 0.54144 10.76557 0.33610 3.34539 1.08% 1.57% + 4 85 0.22592 30.20505 0.50488 8.67993 0.26920 3.00582 1.30% 2.20% + 4 86 0.38903 20.62759 0.46805 6.01978 0.14292 2.30731 1.23% 1.19% + 4 87 0.44957 18.55999 0.43857 5.29166 0.11185 2.11810 1.17% 1.37% + 4 88 0.29791 25.25905 0.47192 7.59236 0.23017 2.72804 1.39% 1.95% + 4 89 0.21728 31.09770 0.50115 9.03633 0.28157 2.95883 1.48% 2.24% + 4 90 0.17527 36.22410 0.51316 9.95545 0.31157 3.09902 1.54% 3.04% + 4 91 0.25374 28.23646 0.40495 9.05196 0.34131 3.57934 1.22% 2.22% + 4 92 0.24852 29.42912 0.40254 9.15470 0.34894 3.65920 1.30% 2.39% + 5 5 0.61631 7.03074 0.38369 2.75861 0.00000 0.00000 2.11% 3.06% + 5 6 0.31907 11.02872 0.68093 3.70029 0.00000 0.00000 3.25% 6.43% + 5 7 0.19191 17.72844 0.80809 4.17832 0.00000 0.00000 5.38% 12.22% + 5 8 0.14464 25.72899 0.85536 4.39794 0.00000 0.00000 6.43% 17.66% + 5 9 0.08608 45.54338 0.91392 4.67189 0.00000 0.00000 9.37% 16.70% + 5 10 0.22012 20.43960 0.77988 3.99682 0.00000 0.00000 1.79% 2.17% + 5 11 0.24164 19.52931 0.75258 3.95340 0.00578 0.00000 2.08% 2.43% + 5 12 0.25171 19.31898 0.73706 3.96462 0.01123 0.00000 1.56% 2.27% + 5 13 0.22564 21.40938 0.70907 4.36429 0.06529 1.48256 1.67% 2.53% + 5 14 0.21145 22.46013 0.61640 4.79260 0.17215 2.40710 1.65% 3.55% + 5 15 0.17382 25.13820 0.38032 6.29689 0.44586 3.23802 1.90% 6.69% + 5 16 0.07221 39.49387 0.31875 10.77399 0.60904 3.51675 3.22% 9.70% + 5 17 0.39206 13.14462 0.60794 3.45555 0.00000 0.00000 3.98% 11.67% + 5 18 0.45661 11.82438 0.54339 3.20382 0.00000 0.00000 3.56% 5.71% + 5 19 0.02933 96.41377 0.43756 10.98927 0.53311 3.24038 3.08% 4.05% + 5 20 0.39778 13.56328 0.60222 3.54946 0.00000 0.00000 3.34% 4.74% + 5 21 0.29997 18.05152 0.70003 3.99884 0.00000 0.00000 4.23% 8.27% + 5 22 0.28038 19.36167 0.71962 4.16767 0.00000 0.00000 4.24% 9.05% + 5 23 0.26226 20.87115 0.73774 4.32986 0.00000 0.00000 4.37% 8.39% + 5 24 0.25111 21.94433 0.74889 4.46717 0.00000 0.00000 4.37% 7.79% + 5 25 0.24218 22.80310 0.75782 4.59140 0.00000 0.00000 4.38% 8.10% + 5 26 0.24539 22.39844 0.75461 4.66505 0.00000 0.00000 3.98% 8.02% + 5 27 0.25174 22.08597 0.74826 4.69462 0.00000 0.00000 4.17% 9.31% + 5 28 0.26585 21.45782 0.73415 4.66152 0.00000 0.00000 3.92% 6.54% + 5 29 0.36264 15.90841 0.63736 4.29641 0.00000 0.00000 1.80% 1.68% + 5 30 0.36318 15.79439 0.61907 4.46524 0.01776 1.33249 1.63% 1.78% + 5 31 0.31895 17.14719 0.50926 5.38556 0.17179 2.86095 1.62% 2.07% + 5 32 0.31707 17.58806 0.43697 5.66996 0.24596 3.17304 1.48% 3.20% + 5 33 0.05136 62.60649 0.43240 11.80424 0.51625 3.84594 1.75% 4.58% + 5 34 0.04089 78.01207 0.45734 12.08013 0.50177 3.71478 1.90% 7.17% + 5 35 0.04786 69.46491 0.48113 11.59376 0.47102 3.52028 2.18% 8.39% + 5 36 0.11300 36.71965 0.51077 9.28334 0.37624 3.10848 1.82% 3.40% + 5 37 0.12643 34.21458 0.49567 9.19056 0.37790 3.11319 1.70% 2.62% + 5 38 0.08538 44.64928 0.47803 10.66693 0.43659 3.34135 1.87% 3.25% + 5 39 0.45060 15.56795 0.54940 3.77106 0.00000 0.00000 2.62% 6.49% + 5 40 0.01530 207.23675 0.41805 15.70242 0.56665 3.87493 2.60% 7.87% + 5 41 0.40588 17.62676 0.59412 4.00450 0.00000 0.00000 2.84% 8.36% + 5 42 0.39413 18.26455 0.60587 4.08798 0.00000 0.00000 2.81% 9.56% + 5 43 0.37580 19.34452 0.62420 4.19166 0.00000 0.00000 3.14% 10.24% + 5 44 0.35973 20.54437 0.64027 4.27119 0.00000 0.00000 3.83% 10.27% + 5 45 0.34525 21.92432 0.65475 4.32719 0.00000 0.00000 5.26% 12.88% + 5 46 0.38142 19.53228 0.61858 4.17576 0.00000 0.00000 4.04% 9.98% + 5 47 0.43631 16.73239 0.56369 3.94152 0.00000 0.00000 2.32% 2.88% + 5 48 0.12476 38.64128 0.41108 10.83176 0.46417 3.59798 1.76% 3.62% + 5 49 0.19611 29.07765 0.38105 9.09710 0.42284 3.47345 1.73% 1.98% + 5 50 0.10244 45.14089 0.43234 11.39699 0.46522 3.57861 1.44% 1.77% + 5 51 0.05189 75.38374 0.44591 13.44136 0.50221 3.67849 1.30% 3.37% + 5 52 0.05956 69.84976 0.46734 12.69727 0.47310 3.52771 1.71% 4.77% + 5 53 0.11117 44.49332 0.47608 10.63121 0.41275 3.26915 1.74% 5.71% + 5 54 0.23053 27.04203 0.45212 7.85124 0.31735 2.88903 1.63% 2.40% + 5 55 0.16643 36.18616 0.53209 8.24353 0.30148 2.93204 1.62% 3.35% + 5 56 0.12002 45.86584 0.50927 9.64991 0.37071 3.27604 1.79% 5.50% + 5 57 0.06998 61.90705 0.44476 13.03200 0.48526 3.48783 1.95% 6.60% + 5 58 0.11577 47.73465 0.48347 10.08912 0.40076 3.55804 1.19% 2.16% + 5 59 0.12865 44.45693 0.48959 9.63395 0.38176 3.55131 1.09% 2.72% + 5 60 0.12954 44.49748 0.49791 9.52985 0.37255 3.57104 1.14% 2.68% + 5 61 0.12969 44.80223 0.50763 9.43955 0.36269 3.58503 1.16% 2.57% + 5 62 0.13099 44.81873 0.51662 9.33632 0.35239 3.59427 1.16% 2.45% + 5 63 0.13307 44.55907 0.52293 9.25652 0.34400 3.60567 1.16% 2.39% + 5 64 0.08257 63.43484 0.50844 10.90960 0.40899 3.87972 1.86% 6.22% + 5 65 0.13704 43.89295 0.53547 9.14048 0.32749 3.61182 0.97% 1.60% + 5 66 0.13430 44.74695 0.54177 9.20624 0.32393 3.62043 0.95% 1.24% + 5 67 0.13252 45.51748 0.55118 9.20979 0.31630 3.60713 0.94% 1.23% + 5 68 0.14413 42.82138 0.56425 8.87046 0.29162 3.51711 0.84% 1.13% + 5 69 0.16628 38.35967 0.58538 8.29256 0.24834 3.31413 0.75% 2.08% + 5 70 0.33400 20.66151 0.56212 6.06532 0.10387 2.48529 1.57% 3.31% + 5 71 0.06030 88.06099 0.50099 12.17167 0.43872 4.06678 1.94% 5.59% + 5 72 0.51912 14.97502 0.48088 4.22696 0.00000 0.00000 2.46% 6.03% + 5 73 0.05311 95.62097 0.48250 13.31689 0.46438 4.19893 1.98% 7.28% + 5 74 0.04836 104.29362 0.47732 13.75546 0.47433 4.24587 2.08% 8.39% + 5 75 0.50426 15.73493 0.49574 4.31970 0.00000 0.00000 2.47% 9.23% + 5 76 0.49228 16.35151 0.50772 4.35873 0.00000 0.00000 3.05% 10.37% + 5 77 0.48173 17.04594 0.51827 4.37560 0.00000 0.00000 4.07% 12.25% + 5 78 0.03310 157.05451 0.48045 15.09810 0.48645 4.21586 3.29% 8.54% + 5 79 0.06130 86.67065 0.51831 12.83815 0.42039 3.91219 1.60% 2.62% + 5 80 0.15270 39.79109 0.51577 9.94800 0.33152 3.53257 1.29% 2.23% + 5 81 0.16268 38.02505 0.51204 9.79845 0.32528 3.47971 1.17% 1.64% + 5 82 0.14067 42.80781 0.52205 10.30969 0.33727 3.48917 0.95% 1.75% + 5 83 0.10717 52.94658 0.52876 11.27836 0.36407 3.57658 0.82% 2.86% + 5 84 0.13896 43.83228 0.53388 10.32826 0.32716 3.37026 1.04% 4.96% + 5 85 0.16518 38.93599 0.54288 9.59231 0.29194 3.15291 1.59% 4.39% + 5 86 0.26350 27.68734 0.51683 7.77157 0.21966 2.76702 1.25% 2.16% + 5 87 0.28170 26.30743 0.49788 7.62375 0.22041 2.76258 1.08% 1.04% + 5 88 0.14143 44.27363 0.55101 10.25563 0.30756 3.13694 1.75% 3.90% + 5 89 0.10352 54.81117 0.55473 11.32143 0.34175 3.29722 1.93% 5.28% + 5 90 0.09121 60.99568 0.55376 11.76067 0.35504 3.36370 2.25% 5.96% + 5 91 0.08175 63.96325 0.49189 13.07982 0.42636 3.93227 1.44% 7.10% + 5 92 0.08614 63.02529 0.47766 13.24880 0.43620 4.01416 1.68% 6.52% + 6 6 0.15875 20.65075 0.84125 4.29817 0.00000 0.00000 5.55% 11.80% + 6 7 0.09907 35.09099 0.90093 4.63719 0.00000 0.00000 7.32% 17.55% + 6 8 0.05935 59.31852 0.94065 4.92698 0.00000 0.00000 9.51% 25.06% + 6 9 0.06816 57.86994 0.93184 4.85651 0.00000 0.00000 8.88% 15.17% + 6 10 0.21629 24.75216 0.78371 4.14526 0.00000 0.00000 3.13% 3.19% + 6 11 0.22086 21.16648 0.77418 4.12910 0.00496 0.00000 1.53% 1.45% + 6 12 0.22684 21.01908 0.76209 4.16397 0.01107 0.22585 1.25% 3.14% + 6 13 0.19581 24.04332 0.66275 4.82285 0.14143 2.35568 1.59% 3.52% + 6 14 0.16575 25.52231 0.28104 7.24539 0.55321 3.56506 1.93% 6.64% + 6 15 0.30863 15.96890 0.69137 3.83197 0.00000 0.00000 3.94% 10.77% + 6 16 0.27393 19.11358 0.72607 3.94257 0.00000 0.00000 6.03% 14.06% + 6 17 0.31265 16.85096 0.68735 3.81751 0.00000 0.00000 5.39% 12.70% + 6 18 0.37683 14.29365 0.62317 3.59418 0.00000 0.00000 4.20% 7.36% + 6 19 0.35546 15.30381 0.64454 3.72475 0.00000 0.00000 3.95% 6.16% + 6 20 0.29390 18.57287 0.70610 4.02721 0.00000 0.00000 4.45% 8.79% + 6 21 0.24819 22.49340 0.75181 4.28431 0.00000 0.00000 5.35% 10.00% + 6 22 0.23589 23.69402 0.76411 4.42636 0.00000 0.00000 5.27% 11.39% + 6 23 0.22892 24.45007 0.77108 4.55193 0.00000 0.00000 5.23% 12.72% + 6 24 0.21114 26.88285 0.78886 4.71558 0.00000 0.00000 5.78% 12.28% + 6 25 0.19338 29.63626 0.80662 4.86740 0.00000 0.00000 6.30% 11.72% + 6 26 0.20057 28.59244 0.79943 4.90962 0.00000 0.00000 5.71% 12.93% + 6 27 0.20392 28.50388 0.79608 4.94603 0.00000 0.00000 5.51% 12.63% + 6 28 0.23729 24.73867 0.76271 4.83027 0.00000 0.00000 3.90% 6.79% + 6 29 0.32731 17.82478 0.67269 4.47987 0.00000 0.00000 1.88% 2.49% + 6 30 0.32311 17.84675 0.64068 4.73125 0.03621 2.13217 1.75% 3.14% + 6 31 0.27562 19.60145 0.37329 6.36536 0.35109 3.62410 1.72% 3.66% + 6 32 0.02692 107.41722 0.39330 13.81483 0.57978 4.14258 1.90% 5.43% + 6 33 0.41944 15.29219 0.58056 4.07205 0.00000 0.00000 2.53% 8.69% + 6 34 0.42272 15.67975 0.57728 4.00079 0.00000 0.00000 3.34% 12.10% + 6 35 0.45870 14.60045 0.54130 3.81013 0.00000 0.00000 2.97% 10.86% + 6 36 0.06707 53.43528 0.47463 11.18362 0.45831 3.48305 2.18% 5.49% + 6 37 0.06184 56.64485 0.46402 11.66575 0.47414 3.54318 2.17% 5.28% + 6 38 0.44895 15.45272 0.55105 3.81869 0.00000 0.00000 2.64% 6.56% + 6 39 0.01344 221.89219 0.40617 16.21202 0.58039 3.96569 3.05% 10.61% + 6 40 0.38467 18.72530 0.61533 4.11657 0.00000 0.00000 3.85% 11.83% + 6 41 0.36896 19.68733 0.63104 4.21068 0.00000 0.00000 4.12% 13.29% + 6 42 0.34204 21.61769 0.65796 4.34908 0.00000 0.00000 5.11% 15.69% + 6 43 0.33532 21.96613 0.66468 4.41106 0.00000 0.00000 5.34% 15.83% + 6 44 0.31691 23.66759 0.68309 4.50285 0.00000 0.00000 6.05% 14.99% + 6 45 0.32445 23.19765 0.67555 4.47737 0.00000 0.00000 5.68% 15.14% + 6 46 0.35680 20.97931 0.64320 4.33079 0.00000 0.00000 3.88% 9.14% + 6 47 0.42167 17.21908 0.57833 4.06393 0.00000 0.00000 1.80% 3.19% + 6 48 0.07475 53.81097 0.42053 12.57686 0.50472 3.80093 1.42% 1.66% + 6 49 0.06109 64.19516 0.43502 12.96469 0.50389 3.78557 1.28% 2.25% + 6 50 0.04144 90.06802 0.43798 14.02268 0.52058 3.83661 1.06% 4.81% + 6 51 0.04055 95.17555 0.45665 13.77384 0.50280 3.72145 1.51% 7.97% + 6 52 0.04764 84.47068 0.47374 13.13819 0.47862 3.59516 1.71% 9.99% + 6 53 0.04801 85.97313 0.49030 12.89880 0.46169 3.48844 2.12% 8.92% + 6 54 0.07056 62.13599 0.50284 11.80203 0.42659 3.32037 2.15% 4.40% + 6 55 0.10177 51.42611 0.50650 10.24361 0.39174 3.36687 1.99% 6.76% + 6 56 0.05748 78.92182 0.47015 12.60658 0.47237 3.71911 2.44% 9.75% + 6 57 0.45881 17.14091 0.54119 3.74017 0.00000 0.00000 3.21% 10.98% + 6 58 0.07322 65.51994 0.46309 12.02648 0.46369 3.83338 1.83% 8.56% + 6 59 0.07402 65.63535 0.46331 11.99500 0.46267 3.88560 1.84% 8.25% + 6 60 0.07488 65.81971 0.46478 11.94201 0.46034 3.93155 1.93% 7.85% + 6 61 0.07646 65.40606 0.46586 11.87180 0.45767 3.97416 2.08% 7.41% + 6 62 0.07526 66.60803 0.46580 11.96371 0.45894 4.02253 2.06% 7.42% + 6 63 0.07359 68.30460 0.46717 12.05561 0.45923 4.06352 2.00% 7.05% + 6 64 0.49518 14.81406 0.50482 4.25702 0.00000 0.00000 2.94% 10.94% + 6 65 0.07336 69.33739 0.47325 12.06722 0.45338 4.11331 1.70% 4.43% + 6 66 0.07490 68.91295 0.47998 11.93428 0.44513 4.11270 1.65% 3.38% + 6 67 0.08347 63.91485 0.49046 11.47250 0.42607 4.06921 1.42% 2.53% + 6 68 0.09955 56.00927 0.50073 10.81149 0.39972 3.99299 1.07% 1.12% + 6 69 0.13250 45.03385 0.51652 9.71292 0.35098 3.81991 0.84% 1.86% + 6 70 0.40279 17.75085 0.49648 5.54063 0.10073 2.78726 1.75% 2.08% + 6 71 0.04696 109.38501 0.45704 13.58564 0.49600 4.31841 2.20% 8.92% + 6 72 0.46788 16.66300 0.53212 4.46364 0.00000 0.00000 2.93% 10.76% + 6 73 0.45509 17.35962 0.54491 4.52266 0.00000 0.00000 3.43% 11.91% + 6 74 0.44019 18.21871 0.55981 4.59128 0.00000 0.00000 4.13% 13.01% + 6 75 0.42640 19.10946 0.57360 4.65036 0.00000 0.00000 4.68% 12.75% + 6 76 0.41448 20.04325 0.58552 4.69368 0.00000 0.00000 5.11% 13.56% + 6 77 0.42986 19.34528 0.57014 4.61932 0.00000 0.00000 4.56% 13.55% + 6 78 0.47652 17.23240 0.52348 4.39569 0.00000 0.00000 2.89% 8.24% + 6 79 0.05864 91.16657 0.49440 13.29327 0.44696 4.07394 1.16% 2.42% + 6 80 0.13257 44.61217 0.50203 10.55292 0.36539 3.73825 0.91% 1.10% + 6 81 0.11999 48.66491 0.51048 10.87422 0.36953 3.72071 0.83% 2.31% + 6 82 0.08683 63.65244 0.52193 11.87626 0.39125 3.76615 1.00% 4.95% + 6 83 0.09410 59.95728 0.53857 11.48112 0.36732 3.62392 1.34% 6.80% + 6 84 0.09226 61.58922 0.55245 11.42550 0.35529 3.51905 1.94% 7.49% + 6 85 0.09955 58.66962 0.56199 11.11044 0.33846 3.39576 2.33% 6.68% + 6 86 0.14943 42.53819 0.55617 9.83193 0.29439 3.16531 1.82% 4.32% + 6 87 0.13730 45.22583 0.55273 10.25285 0.30997 3.22186 1.60% 3.53% + 6 88 0.06915 80.47598 0.56117 12.39123 0.36968 3.47271 2.45% 6.99% + 6 89 0.06534 81.79210 0.55842 12.53471 0.37625 3.51577 2.46% 10.35% + 6 90 0.05383 99.25762 0.55386 13.13365 0.39231 3.58893 3.09% 10.38% + 6 91 0.51878 16.65474 0.48122 4.17828 0.00000 0.00000 3.32% 11.54% + 6 92 0.03635 138.80888 0.47302 16.02401 0.49062 4.26381 3.58% 11.99% + 7 7 0.02813 110.69827 0.97187 5.12699 0.00000 0.00000 11.01% 22.69% + 7 8 0.04526 80.65992 0.95474 5.07099 0.00000 0.00000 9.77% 22.80% + 7 9 0.08337 49.44156 0.91663 4.83986 0.00000 0.00000 7.12% 16.29% + 7 10 0.19253 26.08549 0.80747 4.27909 0.00000 0.00000 2.33% 2.37% + 7 11 0.21446 22.20299 0.78266 4.21518 0.00287 0.00000 1.20% 1.20% + 7 12 0.19435 23.27123 0.76027 4.54573 0.04538 1.66549 1.44% 2.92% + 7 13 0.16797 26.58590 0.51475 5.64253 0.31729 3.13730 1.75% 6.87% + 7 14 0.05460 44.02953 0.27391 12.78154 0.67148 3.86173 3.83% 10.89% + 7 15 0.23667 22.19825 0.76333 4.14298 0.00000 0.00000 7.18% 12.15% + 7 16 0.25229 21.04802 0.74771 4.11423 0.00000 0.00000 6.58% 15.69% + 7 17 0.25455 21.43437 0.74545 4.12348 0.00000 0.00000 6.86% 13.77% + 7 18 0.30896 17.70541 0.69104 3.93207 0.00000 0.00000 4.82% 9.42% + 7 19 0.27691 20.25846 0.72309 4.10267 0.00000 0.00000 4.90% 9.09% + 7 20 0.26425 21.26751 0.73575 4.21961 0.00000 0.00000 4.92% 10.02% + 7 21 0.21658 26.54029 0.78342 4.48889 0.00000 0.00000 6.68% 12.01% + 7 22 0.21607 26.47952 0.78393 4.59278 0.00000 0.00000 6.35% 14.94% + 7 23 0.19748 29.24247 0.80252 4.76276 0.00000 0.00000 6.82% 14.90% + 7 24 0.18576 31.27344 0.81424 4.89912 0.00000 0.00000 6.82% 13.80% + 7 25 0.17291 33.62357 0.82709 5.02478 0.00000 0.00000 6.78% 12.28% + 7 26 0.17030 34.41942 0.82970 5.10259 0.00000 0.00000 6.46% 11.35% + 7 27 0.20553 28.52802 0.79447 4.99608 0.00000 0.00000 4.33% 9.26% + 7 28 0.25327 23.12117 0.74673 4.82475 0.00000 0.00000 2.41% 5.92% + 7 29 0.31615 18.42791 0.66001 4.64204 0.02384 3.23245 1.68% 4.09% + 7 30 0.24003 21.67227 0.29992 7.27368 0.46004 4.00050 1.75% 3.86% + 7 31 0.03019 92.13090 0.37435 13.94052 0.59545 4.27070 1.97% 5.89% + 7 32 0.39946 15.81697 0.60054 4.22377 0.00000 0.00000 2.82% 8.98% + 7 33 0.40906 15.87039 0.59094 4.14973 0.00000 0.00000 3.51% 13.50% + 7 34 0.40187 16.73330 0.59813 4.12633 0.00000 0.00000 3.97% 14.28% + 7 35 0.41804 16.27681 0.58196 4.01931 0.00000 0.00000 3.74% 11.70% + 7 36 0.46283 14.66899 0.53717 3.82318 0.00000 0.00000 2.88% 7.21% + 7 37 0.43648 15.91694 0.56352 3.92466 0.00000 0.00000 2.89% 7.52% + 7 38 0.41643 16.86298 0.58357 4.00730 0.00000 0.00000 3.12% 8.28% + 7 39 0.37942 19.00056 0.62058 4.17123 0.00000 0.00000 4.35% 12.76% + 7 40 0.34259 21.68311 0.65741 4.33686 0.00000 0.00000 5.68% 14.35% + 7 41 0.33434 22.23339 0.66566 4.40441 0.00000 0.00000 5.77% 15.19% + 7 42 0.33124 22.27056 0.66876 4.45931 0.00000 0.00000 5.90% 17.57% + 7 43 0.31145 23.99041 0.68855 4.56630 0.00000 0.00000 6.30% 17.44% + 7 44 0.30632 24.57483 0.69368 4.59877 0.00000 0.00000 6.23% 16.19% + 7 45 0.32654 23.00474 0.67346 4.51286 0.00000 0.00000 4.81% 12.30% + 7 46 0.37893 19.31634 0.62107 4.29738 0.00000 0.00000 2.62% 8.13% + 7 47 0.43258 16.63844 0.56742 4.07391 0.00000 0.00000 1.33% 4.33% + 7 48 0.04177 89.25643 0.43171 13.93052 0.52652 3.91800 1.15% 2.57% + 7 49 0.03193 117.14336 0.43340 14.62080 0.53467 3.94147 1.20% 5.66% + 7 50 0.47391 15.55699 0.52609 3.86940 0.00000 0.00000 1.79% 8.16% + 7 51 0.48084 15.64502 0.51916 3.79839 0.00000 0.00000 2.44% 11.57% + 7 52 0.49081 15.53888 0.50919 3.73330 0.00000 0.00000 2.75% 12.62% + 7 53 0.49460 15.69554 0.50540 3.68987 0.00000 0.00000 3.01% 10.44% + 7 54 0.03384 123.99095 0.49830 13.65132 0.46786 3.53715 2.15% 8.54% + 7 55 0.50225 14.75953 0.49775 3.79775 0.00000 0.00000 3.44% 9.22% + 7 56 0.47108 15.94521 0.52892 3.96612 0.00000 0.00000 4.16% 11.78% + 7 57 0.44406 17.97196 0.55594 3.86015 0.00000 0.00000 4.06% 14.99% + 7 58 0.46389 16.20905 0.53611 4.12224 0.00000 0.00000 4.32% 14.27% + 7 59 0.45978 16.36355 0.54022 4.19237 0.00000 0.00000 4.19% 13.75% + 7 60 0.45773 16.43130 0.54227 4.25382 0.00000 0.00000 4.23% 12.99% + 7 61 0.45667 16.48364 0.54333 4.30610 0.00000 0.00000 3.96% 11.72% + 7 62 0.45782 16.47691 0.54218 4.34531 0.00000 0.00000 3.68% 10.04% + 7 63 0.46059 16.41192 0.53941 4.37635 0.00000 0.00000 3.35% 9.01% + 7 64 0.43549 17.32869 0.56451 4.52296 0.00000 0.00000 4.42% 14.37% + 7 65 0.47081 16.10830 0.52919 4.41231 0.00000 0.00000 2.88% 6.08% + 7 66 0.48131 15.75364 0.51869 4.40477 0.00000 0.00000 2.63% 5.15% + 7 67 0.05046 96.60468 0.45974 13.55941 0.48979 4.34365 2.09% 4.20% + 7 68 0.06109 82.11774 0.46797 12.90273 0.47094 4.29726 1.62% 2.40% + 7 69 0.07684 68.20370 0.47763 12.09615 0.44553 4.21654 1.20% 1.14% + 7 70 0.07946 66.85320 0.49114 11.81584 0.42941 4.16266 1.15% 2.54% + 7 71 0.45562 16.43081 0.54438 4.52668 0.00000 0.00000 3.00% 11.33% + 7 72 0.42643 18.76653 0.57357 4.66706 0.00000 0.00000 4.10% 12.73% + 7 73 0.41679 19.45556 0.58321 4.71697 0.00000 0.00000 4.56% 13.34% + 7 74 0.40668 20.17050 0.59332 4.76638 0.00000 0.00000 4.82% 13.24% + 7 75 0.39643 20.90491 0.60357 4.81020 0.00000 0.00000 5.10% 14.15% + 7 76 0.39533 21.08913 0.60467 4.80587 0.00000 0.00000 5.01% 13.37% + 7 77 0.43335 18.89381 0.56665 4.64001 0.00000 0.00000 3.72% 12.59% + 7 78 0.04379 120.06971 0.45902 14.70456 0.49719 4.35086 1.74% 7.08% + 7 79 0.07209 77.25120 0.49251 12.63347 0.43540 4.07456 1.01% 3.70% + 7 80 0.10787 53.39422 0.50737 11.14276 0.38476 3.85082 0.76% 3.00% + 7 81 0.08046 68.15113 0.51389 12.10019 0.40565 3.89804 1.05% 4.88% + 7 82 0.08458 66.63088 0.53108 11.75421 0.38434 3.75948 1.43% 7.56% + 7 83 0.06339 86.38534 0.54257 12.52005 0.39404 3.74977 2.66% 8.57% + 7 84 0.06534 84.29028 0.55100 12.40036 0.38366 3.67028 2.76% 10.04% + 7 85 0.07760 72.57954 0.55833 11.89092 0.36407 3.55908 2.45% 9.40% + 7 86 0.08951 64.55312 0.56537 11.43145 0.34513 3.44832 2.21% 6.79% + 7 87 0.06347 88.34523 0.56287 12.47406 0.37366 3.55099 2.41% 7.20% + 7 88 0.05877 94.69828 0.55490 12.86025 0.38633 3.61350 2.78% 10.34% + 7 89 0.58343 14.84374 0.41657 3.72845 0.00000 0.00000 3.78% 12.13% + 7 90 0.56114 15.68041 0.43886 3.82518 0.00000 0.00000 4.91% 12.41% + 7 91 0.46672 19.07705 0.53328 4.42524 0.00000 0.00000 6.40% 13.12% + 7 92 0.04976 103.21326 0.47230 15.04620 0.47794 4.27206 5.41% 20.57% + 8 8 0.04090 81.70265 0.95910 5.09515 0.00000 0.00000 9.80% 18.96% + 8 9 0.08041 52.76301 0.91959 4.87874 0.00000 0.00000 7.48% 13.52% + 8 10 0.17925 28.08091 0.82075 4.37536 0.00000 0.00000 2.51% 3.00% + 8 11 0.18804 25.27187 0.80697 4.42172 0.00499 0.00000 1.43% 2.27% + 8 12 0.14448 28.64566 0.63189 5.58973 0.22362 2.79030 2.27% 5.14% + 8 13 0.08800 39.69517 0.37464 8.72390 0.53736 3.55360 3.42% 11.42% + 8 14 0.26452 19.56820 0.73548 4.08651 0.00000 0.00000 6.88% 14.15% + 8 15 0.21881 24.50607 0.78119 4.27378 0.00000 0.00000 8.50% 13.36% + 8 16 0.20993 26.29861 0.79007 4.34429 0.00000 0.00000 8.75% 16.35% + 8 17 0.22814 24.64182 0.77186 4.29700 0.00000 0.00000 7.41% 14.27% + 8 18 0.26373 21.46136 0.73627 4.17289 0.00000 0.00000 5.35% 10.45% + 8 19 0.28382 20.02136 0.71618 4.14405 0.00000 0.00000 4.25% 6.14% + 8 20 0.26348 22.07783 0.73652 4.28055 0.00000 0.00000 4.82% 8.85% + 8 21 0.23142 25.42034 0.76858 4.49543 0.00000 0.00000 5.82% 12.42% + 8 22 0.21290 27.61373 0.78710 4.66346 0.00000 0.00000 6.12% 12.07% + 8 23 0.21528 27.07783 0.78472 4.74535 0.00000 0.00000 5.35% 12.67% + 8 24 0.20955 27.89955 0.79045 4.84738 0.00000 0.00000 4.97% 11.04% + 8 25 0.20300 28.79167 0.79700 4.94235 0.00000 0.00000 4.41% 9.76% + 8 26 0.22389 26.08730 0.77611 4.91321 0.00000 0.00000 3.09% 8.06% + 8 27 0.25536 22.85305 0.74464 4.82693 0.00000 0.00000 2.09% 6.34% + 8 28 0.30320 19.13441 0.69680 4.67152 0.00000 0.00000 1.68% 6.33% + 8 29 0.34116 17.43950 0.65884 4.50895 0.00000 0.00000 2.06% 5.64% + 8 30 0.04930 58.03967 0.35842 13.15209 0.59229 4.30530 2.05% 5.83% + 8 31 0.03145 91.36236 0.39885 13.44466 0.56969 4.18313 2.62% 9.16% + 8 32 0.38920 16.69557 0.61080 4.26521 0.00000 0.00000 4.24% 12.76% + 8 33 0.38733 17.26142 0.61267 4.24172 0.00000 0.00000 4.45% 14.39% + 8 34 0.37609 18.34126 0.62391 4.25325 0.00000 0.00000 5.01% 14.22% + 8 35 0.39575 17.49388 0.60425 4.15241 0.00000 0.00000 4.21% 12.51% + 8 36 0.41892 16.64935 0.58108 4.04204 0.00000 0.00000 3.34% 8.59% + 8 37 0.43957 15.84227 0.56043 3.97242 0.00000 0.00000 2.59% 5.89% + 8 38 0.41356 17.06642 0.58644 4.07155 0.00000 0.00000 3.25% 8.25% + 8 39 0.38332 18.78435 0.61668 4.21152 0.00000 0.00000 4.12% 12.32% + 8 40 0.35653 20.63905 0.64347 4.33585 0.00000 0.00000 4.89% 14.02% + 8 41 0.33719 22.14096 0.66281 4.43898 0.00000 0.00000 5.30% 13.14% + 8 42 0.32012 23.62395 0.67988 4.53806 0.00000 0.00000 5.66% 13.23% + 8 43 0.30527 25.06191 0.69473 4.61765 0.00000 0.00000 5.97% 14.12% + 8 44 0.33263 22.48473 0.66737 4.51701 0.00000 0.00000 4.40% 12.39% + 8 45 0.37543 19.38758 0.62457 4.35274 0.00000 0.00000 2.79% 9.38% + 8 46 0.41682 17.28169 0.58318 4.17910 0.00000 0.00000 1.77% 7.76% + 8 47 0.44716 16.15980 0.55284 4.03994 0.00000 0.00000 1.52% 5.90% + 8 48 0.46221 15.72799 0.53779 3.96901 0.00000 0.00000 1.39% 5.72% + 8 49 0.03605 109.03427 0.45794 13.81481 0.50601 3.84662 1.36% 8.17% + 8 50 0.48436 15.38982 0.51564 3.84468 0.00000 0.00000 2.34% 12.14% + 8 51 0.47829 15.99734 0.52171 3.82957 0.00000 0.00000 3.25% 13.39% + 8 52 0.48024 16.17768 0.51976 3.80629 0.00000 0.00000 3.41% 14.01% + 8 53 0.01373 305.80258 0.46169 16.20608 0.52458 3.81044 3.73% 12.36% + 8 54 0.48881 16.25880 0.51119 3.74260 0.00000 0.00000 3.19% 10.67% + 8 55 0.48555 15.53868 0.51445 3.89111 0.00000 0.00000 3.94% 10.92% + 8 56 0.01833 231.28489 0.42918 16.54414 0.55249 4.09019 5.70% 14.23% + 8 57 0.44210 18.25769 0.55790 3.91440 0.00000 0.00000 4.51% 15.08% + 8 58 0.44741 17.11328 0.55259 4.22245 0.00000 0.00000 5.22% 15.00% + 8 59 0.44522 17.17651 0.55478 4.28556 0.00000 0.00000 4.78% 13.83% + 8 60 0.44524 17.15539 0.55476 4.33688 0.00000 0.00000 4.48% 12.13% + 8 61 0.44567 17.16068 0.55433 4.38108 0.00000 0.00000 3.96% 11.21% + 8 62 0.44762 17.11222 0.55238 4.41704 0.00000 0.00000 3.61% 9.32% + 8 63 0.45079 17.01162 0.54921 4.44625 0.00000 0.00000 3.26% 8.06% + 8 64 0.42828 17.79868 0.57172 4.58592 0.00000 0.00000 4.59% 13.66% + 8 65 0.46301 16.56686 0.53699 4.47424 0.00000 0.00000 2.83% 5.44% + 8 66 0.47270 16.20159 0.52730 4.46960 0.00000 0.00000 2.48% 4.55% + 8 67 0.04401 108.19448 0.45142 14.20926 0.50457 4.42914 2.07% 3.71% + 8 68 0.05143 94.10434 0.45588 13.73011 0.49269 4.40879 1.66% 2.41% + 8 69 0.06167 80.56346 0.46023 13.16971 0.47809 4.37013 1.33% 1.30% + 8 70 0.09706 52.92385 0.47290 11.59325 0.43004 4.21327 1.68% 3.81% + 8 71 0.45899 16.41680 0.54101 4.55008 0.00000 0.00000 2.46% 8.44% + 8 72 0.44182 17.97913 0.55818 4.64649 0.00000 0.00000 3.44% 11.79% + 8 73 0.43460 18.46691 0.56540 4.68517 0.00000 0.00000 3.63% 12.49% + 8 74 0.42743 18.96842 0.57257 4.72208 0.00000 0.00000 3.86% 13.81% + 8 75 0.01988 233.51718 0.40566 18.32786 0.57446 4.73617 4.04% 14.16% + 8 76 0.44300 18.43946 0.55700 4.65133 0.00000 0.00000 3.21% 11.43% + 8 77 0.47945 16.90184 0.52055 4.48664 0.00000 0.00000 2.03% 8.80% + 8 78 0.06374 86.47092 0.48244 13.09455 0.45382 4.20833 1.21% 6.38% + 8 79 0.07678 75.34021 0.50988 12.11097 0.41334 4.00408 1.20% 5.45% + 8 80 0.07434 72.99717 0.52396 12.13941 0.40169 3.92238 1.15% 5.57% + 8 81 0.08720 64.51547 0.53206 11.59021 0.38074 3.80502 1.12% 7.26% + 8 82 0.06653 83.14936 0.54067 12.31093 0.39280 3.79825 2.51% 9.29% + 8 83 0.58823 14.14339 0.41177 3.82958 0.00000 0.00000 3.50% 10.38% + 8 84 0.59058 14.21696 0.40942 3.79574 0.00000 0.00000 3.57% 10.83% + 8 85 0.59758 14.13245 0.40242 3.74444 0.00000 0.00000 3.41% 10.89% + 8 86 0.59931 14.22181 0.40069 3.71067 0.00000 0.00000 3.42% 9.12% + 8 87 0.60477 14.14413 0.39523 3.67080 0.00000 0.00000 3.15% 7.99% + 8 88 0.58313 14.89281 0.41687 3.76074 0.00000 0.00000 4.07% 10.63% + 8 89 0.57687 15.04323 0.42313 3.79570 0.00000 0.00000 4.23% 12.46% + 8 90 0.56117 15.65947 0.43883 3.86518 0.00000 0.00000 4.80% 13.93% + 8 91 0.46665 19.01326 0.53335 4.45884 0.00000 0.00000 6.41% 16.44% + 8 92 0.44835 20.22616 0.55165 4.56252 0.00000 0.00000 6.46% 15.58% + 9 9 0.10381 39.89409 0.89619 4.74579 0.00000 0.00000 5.86% 12.42% + 9 10 0.19280 24.78349 0.79213 4.52596 0.01506 0.57697 2.10% 5.72% + 9 11 0.13498 32.39832 0.78237 5.19751 0.08265 1.74702 2.95% 9.44% + 9 12 0.49566 10.02959 0.50434 3.36978 0.00000 0.00000 4.66% 10.49% + 9 13 0.38136 13.21521 0.61864 3.70169 0.00000 0.00000 5.57% 15.18% + 9 14 0.29690 17.72279 0.70310 3.99700 0.00000 0.00000 6.78% 15.79% + 9 15 0.26216 20.29826 0.73784 4.15216 0.00000 0.00000 7.22% 15.85% + 9 16 0.24969 22.02204 0.75031 4.22833 0.00000 0.00000 6.84% 13.85% + 9 17 0.25600 21.98517 0.74400 4.23053 0.00000 0.00000 5.83% 12.36% + 9 18 0.34006 16.49184 0.65994 3.93703 0.00000 0.00000 3.02% 2.86% + 9 19 0.01550 157.32758 0.36002 14.34341 0.62448 3.87392 2.45% 2.98% + 9 20 0.34506 16.63299 0.65494 4.02636 0.00000 0.00000 2.34% 2.89% + 9 21 0.32332 17.94902 0.67668 4.18724 0.00000 0.00000 2.31% 5.22% + 9 22 0.30902 18.81302 0.69098 4.32651 0.00000 0.00000 2.16% 5.10% + 9 23 0.30358 19.02417 0.69642 4.43070 0.00000 0.00000 1.96% 5.22% + 9 24 0.31447 18.08846 0.68553 4.47289 0.00000 0.00000 1.77% 4.66% + 9 25 0.01366 185.85736 0.31517 16.29806 0.67117 4.49307 1.92% 4.59% + 9 26 0.02353 107.59776 0.33019 14.88603 0.64628 4.46046 2.21% 5.34% + 9 27 0.03703 71.60912 0.34148 13.78889 0.62149 4.41091 2.34% 6.41% + 9 28 0.04225 65.55682 0.35525 13.32898 0.60250 4.35979 2.31% 7.42% + 9 29 0.03233 83.95997 0.37322 13.76616 0.59445 4.30025 2.20% 7.89% + 9 30 0.05337 59.19791 0.42183 11.84490 0.52480 4.03866 2.56% 8.56% + 9 31 0.44221 14.48835 0.55779 4.09564 0.00000 0.00000 3.70% 11.54% + 9 32 0.42122 15.66131 0.57878 4.14323 0.00000 0.00000 4.08% 12.87% + 9 33 0.40823 16.56410 0.59177 4.17089 0.00000 0.00000 4.31% 12.85% + 9 34 0.40364 17.05972 0.59636 4.17373 0.00000 0.00000 4.34% 12.59% + 9 35 0.39578 17.71023 0.60422 4.17617 0.00000 0.00000 3.96% 10.74% + 9 36 0.47157 14.61274 0.52843 3.88147 0.00000 0.00000 2.03% 2.03% + 9 37 0.06146 56.28990 0.44267 12.28299 0.49587 3.79323 1.41% 1.45% + 9 38 0.03744 85.55650 0.44161 13.52777 0.52095 3.87663 1.60% 2.97% + 9 39 0.44592 15.76029 0.55408 4.01141 0.00000 0.00000 1.95% 6.08% + 9 40 0.42165 16.87415 0.57835 4.12119 0.00000 0.00000 2.37% 8.15% + 9 41 0.40821 17.53497 0.59179 4.19962 0.00000 0.00000 2.42% 8.59% + 9 42 0.39464 18.29731 0.60536 4.27530 0.00000 0.00000 2.45% 7.72% + 9 43 0.39949 18.05125 0.60051 4.27239 0.00000 0.00000 2.01% 6.35% + 9 44 0.42780 16.68887 0.57220 4.16910 0.00000 0.00000 1.50% 6.86% + 9 45 0.44541 16.09621 0.55459 4.09141 0.00000 0.00000 1.67% 6.60% + 9 46 0.46124 15.69100 0.53876 4.00692 0.00000 0.00000 1.93% 6.18% + 9 47 0.47400 15.40971 0.52600 3.93648 0.00000 0.00000 1.80% 6.61% + 9 48 0.04142 98.72902 0.47886 13.05520 0.47972 3.75325 1.55% 7.23% + 9 49 0.51048 14.55304 0.48952 3.75905 0.00000 0.00000 2.28% 10.34% + 9 50 0.49870 15.20140 0.50130 3.78973 0.00000 0.00000 3.10% 11.62% + 9 51 0.48598 15.95584 0.51402 3.81042 0.00000 0.00000 3.68% 13.22% + 9 52 0.48024 16.40624 0.51976 3.82457 0.00000 0.00000 3.98% 13.08% + 9 53 0.47902 16.65171 0.52098 3.82302 0.00000 0.00000 3.97% 12.65% + 9 54 0.01621 277.20144 0.48640 15.42063 0.49739 3.71326 2.95% 5.84% + 9 55 0.50738 14.92064 0.49262 3.82005 0.00000 0.00000 3.56% 8.10% + 9 56 0.48197 15.87965 0.51803 3.97288 0.00000 0.00000 4.14% 9.45% + 9 57 0.46728 17.16373 0.53272 3.84014 0.00000 0.00000 2.88% 7.35% + 9 58 0.47622 16.06908 0.52378 4.12827 0.00000 0.00000 3.53% 6.42% + 9 59 0.48011 15.86465 0.51989 4.16961 0.00000 0.00000 3.01% 4.76% + 9 60 0.48532 15.64062 0.51468 4.20170 0.00000 0.00000 2.44% 3.44% + 9 61 0.04491 101.09200 0.45720 13.89260 0.49789 4.20318 1.88% 2.34% + 9 62 0.05176 88.98303 0.45908 13.51357 0.48915 4.21749 1.60% 1.52% + 9 63 0.05981 78.89542 0.46125 13.09663 0.47895 4.22405 1.48% 1.59% + 9 64 0.47903 15.74530 0.52097 4.40942 0.00000 0.00000 2.39% 4.16% + 9 65 0.08110 62.34510 0.46625 12.12649 0.45266 4.20903 1.42% 2.94% + 9 66 0.09831 53.91462 0.46599 11.50693 0.43570 4.18585 1.43% 3.42% + 9 67 0.12613 44.65001 0.45961 10.70031 0.41426 4.14754 1.51% 3.85% + 9 68 0.47343 16.10660 0.52310 4.59937 0.00347 1.10186 1.50% 1.69% + 9 69 0.42848 17.60644 0.53513 5.02636 0.03639 2.46781 1.48% 1.78% + 9 70 0.43637 17.17441 0.46675 5.28637 0.09688 3.07604 1.44% 2.03% + 9 71 0.06668 76.24214 0.48633 12.17827 0.44699 4.24205 1.27% 4.20% + 9 72 0.05164 96.24512 0.45776 13.98005 0.49060 4.41685 1.42% 6.63% + 9 73 0.48747 16.16259 0.51253 4.49001 0.00000 0.00000 1.95% 6.88% + 9 74 0.47981 16.57968 0.52019 4.52255 0.00000 0.00000 1.96% 6.62% + 9 75 0.04670 106.84989 0.45601 14.54342 0.49729 4.44922 1.41% 6.11% + 9 76 0.06881 76.64053 0.47345 13.08247 0.45774 4.29166 1.03% 6.42% + 9 77 0.07576 72.14161 0.49210 12.51946 0.43214 4.16142 1.40% 6.18% + 9 78 0.09108 64.07663 0.51657 11.53702 0.39236 3.96061 1.20% 6.43% + 9 79 0.07479 77.55618 0.53090 11.98276 0.39432 3.91287 1.68% 5.96% + 9 80 0.08742 64.43359 0.54808 11.37879 0.36449 3.75254 1.89% 5.25% + 9 81 0.08239 68.48256 0.55246 11.52502 0.36515 3.72569 2.46% 7.24% + 9 82 0.06526 85.33535 0.55522 12.17621 0.37952 3.74528 3.36% 9.64% + 9 83 0.06933 80.18969 0.55558 12.11602 0.37509 3.71678 3.01% 10.94% + 9 84 0.59135 14.29224 0.40865 3.81182 0.00000 0.00000 4.07% 10.55% + 9 85 0.58865 14.43635 0.41135 3.80426 0.00000 0.00000 3.99% 9.72% + 9 86 0.06483 88.81512 0.57073 12.18107 0.36443 3.59498 2.69% 7.06% + 9 87 0.05838 98.98665 0.57052 12.49497 0.37109 3.60502 2.82% 6.92% + 9 88 0.61649 13.87092 0.38351 3.63818 0.00000 0.00000 2.96% 7.34% + 9 89 0.04088 140.42871 0.57171 13.19340 0.38741 3.67197 3.11% 8.83% + 9 90 0.59456 14.53432 0.40544 3.74049 0.00000 0.00000 3.40% 9.17% + 9 91 0.51279 16.81140 0.48721 4.28678 0.00000 0.00000 4.34% 10.54% + 9 92 0.49896 17.51968 0.50104 4.37442 0.00000 0.00000 3.99% 9.39% +10 10 0.10626 33.70937 0.65758 6.68009 0.23616 2.28791 5.55% 11.33% +10 11 0.59975 9.19256 0.40025 2.93622 0.00000 0.00000 4.95% 8.63% +10 12 0.48433 11.07994 0.51567 3.29040 0.00000 0.00000 5.31% 8.32% +10 13 0.42144 13.18333 0.57856 3.52801 0.00000 0.00000 5.30% 7.16% +10 14 0.39751 14.24701 0.60249 3.65335 0.00000 0.00000 4.93% 6.21% +10 15 0.37387 16.32003 0.62613 3.75944 0.00000 0.00000 4.04% 4.09% +10 16 0.36465 16.07529 0.63535 3.82228 0.00000 0.00000 3.20% 3.02% +10 17 0.37126 15.61212 0.62649 3.86352 0.00226 0.00000 2.47% 2.39% +10 18 0.34815 16.25707 0.63233 4.13635 0.01952 0.88571 2.43% 3.92% +10 19 0.30856 17.59031 0.61721 4.66600 0.07422 1.83763 2.52% 3.48% +10 20 0.27778 18.57953 0.57264 5.22129 0.14958 2.39703 2.40% 4.33% +10 21 0.23222 21.20910 0.53077 5.99835 0.23701 2.85408 2.45% 3.66% +10 22 0.21956 22.58790 0.54859 6.10378 0.23185 2.92631 2.27% 3.74% +10 23 0.18641 26.13340 0.56446 6.51358 0.24913 3.04011 2.50% 4.27% +10 24 0.18717 26.50590 0.59675 6.38733 0.21608 2.95955 2.30% 6.01% +10 25 0.16319 29.19119 0.56810 6.92524 0.26871 3.20489 2.33% 6.09% +10 26 0.13953 31.91732 0.52496 7.70864 0.33551 3.45525 2.31% 5.61% +10 27 0.11706 35.14957 0.48588 8.62216 0.39706 3.66534 2.32% 5.52% +10 28 0.09391 39.98019 0.45623 9.68704 0.44987 3.83402 2.27% 5.39% +10 29 0.08408 43.06245 0.47067 10.04483 0.44524 3.74694 2.15% 5.20% +10 30 0.06744 52.30059 0.50356 10.30821 0.42900 3.64124 2.38% 4.04% +10 31 0.05186 64.20790 0.49892 11.09637 0.44922 3.70066 2.46% 4.08% +10 32 0.04190 73.35133 0.48372 12.09154 0.47438 3.77030 2.42% 3.59% +10 33 0.04556 74.23554 0.45511 12.92664 0.49933 3.84358 2.30% 2.57% +10 34 0.03817 86.99566 0.45501 13.12334 0.50683 3.86522 2.02% 2.08% +10 35 0.47878 14.35276 0.51930 3.92550 0.00191 0.31254 1.68% 1.58% +10 36 0.41543 16.29081 0.55187 4.42556 0.03270 1.59917 1.68% 2.09% +10 37 0.35893 18.44107 0.54407 5.06049 0.09699 2.27764 1.72% 2.12% +10 38 0.27743 22.33737 0.51440 6.24176 0.20817 2.80866 1.79% 2.33% +10 39 0.26161 23.35698 0.48169 6.67368 0.25671 3.05507 1.65% 2.32% +10 40 0.25268 23.90329 0.45685 6.98514 0.29047 3.21658 1.54% 1.69% +10 41 0.28036 22.50688 0.46431 6.44892 0.25533 3.15368 1.62% 2.14% +10 42 0.27358 23.10561 0.45930 6.58985 0.26711 3.21864 1.85% 2.53% +10 43 0.21562 27.64359 0.45136 7.72657 0.33302 3.40833 1.65% 2.56% +10 44 0.14145 37.53184 0.47135 9.33593 0.38720 3.53526 1.49% 3.04% +10 45 0.09578 50.05369 0.48475 10.61212 0.41947 3.60980 1.35% 3.65% +10 46 0.06611 67.15593 0.49144 11.68886 0.44245 3.65611 1.40% 2.92% +10 47 0.08140 57.88693 0.50904 10.93476 0.40957 3.50503 1.38% 2.80% +10 48 0.08128 58.68307 0.52206 10.83210 0.39666 3.42695 1.85% 3.48% +10 49 0.06429 71.74130 0.52426 11.48269 0.41145 3.47916 1.99% 3.77% +10 50 0.04929 92.69117 0.52532 12.16443 0.42539 3.52523 2.13% 3.95% +10 51 0.54780 14.06834 0.45220 3.58986 0.00000 0.00000 2.32% 3.64% +10 52 0.03649 124.70253 0.50965 13.57206 0.45386 3.60043 2.13% 2.77% +10 53 0.05344 88.69670 0.51700 12.69300 0.42956 3.49989 1.56% 2.77% +10 54 0.54329 14.63214 0.45567 3.59772 0.00104 0.00000 1.61% 1.62% +10 55 0.52840 14.31868 0.46390 3.86249 0.00770 1.12724 1.86% 1.81% +10 56 0.52536 14.24465 0.46725 3.93504 0.00738 1.10439 1.77% 2.01% +10 57 0.48911 15.89570 0.48481 3.97343 0.02608 1.84715 1.56% 1.71% +10 58 0.50097 15.36889 0.49164 4.18237 0.00739 0.99887 1.77% 2.41% +10 59 0.47644 16.13090 0.51144 4.38672 0.01212 1.27184 1.74% 2.46% +10 60 0.45442 16.85527 0.52876 4.57441 0.01682 1.45623 1.61% 2.36% +10 61 0.43997 17.34670 0.54080 4.70588 0.01923 1.53303 1.55% 2.59% +10 62 0.43359 17.52427 0.54661 4.78293 0.01979 1.55405 1.58% 2.71% +10 63 0.42655 17.72293 0.55198 4.87054 0.02147 1.61089 1.65% 2.78% +10 64 0.43814 16.69957 0.53919 4.86478 0.02267 1.79190 1.73% 2.42% +10 65 0.40918 18.31035 0.56327 5.07450 0.02755 1.78742 1.75% 2.94% +10 66 0.39639 18.83409 0.57124 5.20350 0.03236 1.90064 1.80% 3.07% +10 67 0.38071 19.56418 0.58096 5.34955 0.03833 2.02003 1.83% 2.98% +10 68 0.35715 20.79299 0.59273 5.57095 0.05012 2.20257 1.92% 3.08% +10 69 0.34692 21.28970 0.58399 5.76402 0.06909 2.42926 1.89% 2.85% +10 70 0.37210 19.58862 0.53736 5.79694 0.09054 2.65818 1.76% 2.27% +10 71 0.25829 25.69894 0.57006 6.95103 0.17164 3.12154 1.50% 3.08% +10 72 0.25679 27.36485 0.53073 7.28713 0.21248 3.38114 1.26% 1.50% +10 73 0.27630 25.89247 0.52488 7.03503 0.19882 3.34314 1.25% 1.72% +10 74 0.28789 25.14878 0.52015 6.91013 0.19196 3.31893 1.46% 2.25% +10 75 0.23804 29.49922 0.52255 7.74615 0.23942 3.47370 1.30% 2.25% +10 76 0.18924 35.62302 0.53190 8.66895 0.27886 3.58030 1.21% 2.43% +10 77 0.15159 42.71624 0.54268 9.48258 0.30574 3.63555 1.18% 2.97% +10 78 0.12771 49.70057 0.55806 9.97238 0.31423 3.60515 0.91% 2.65% +10 79 0.14881 44.26830 0.57022 9.36705 0.28097 3.41369 0.97% 2.21% +10 80 0.15571 41.32307 0.57459 9.22606 0.26969 3.33146 1.88% 3.02% +10 81 0.14005 45.10759 0.57495 9.62113 0.28500 3.38407 2.03% 3.12% +10 82 0.11725 52.56530 0.58347 10.14282 0.29928 3.41461 2.46% 3.80% +10 83 0.10245 58.62519 0.58325 10.64587 0.31430 3.46525 2.31% 3.30% +10 84 0.09791 61.10922 0.58103 10.89249 0.32105 3.47714 2.01% 2.41% +10 85 0.11755 53.66817 0.57530 10.50019 0.30715 3.39249 1.61% 1.88% +10 86 0.17023 40.58769 0.56236 9.32382 0.26741 3.19726 2.18% 4.83% +10 87 0.16087 42.41802 0.56752 9.49364 0.27161 3.19604 2.38% 5.07% +10 88 0.14493 45.42010 0.57714 9.73141 0.27793 3.21488 2.19% 4.20% +10 89 0.14150 43.04003 0.57582 9.82031 0.28268 3.24083 2.31% 4.39% +10 90 0.15628 39.20211 0.56329 9.63877 0.28042 3.23867 2.49% 4.27% +10 91 0.55774 14.95569 0.44046 4.17106 0.00180 0.52624 1.75% 2.03% +10 92 0.53178 15.89476 0.46533 4.32813 0.00289 0.77757 1.80% 2.19% +11 11 0.51988 9.94753 0.48012 3.20061 0.00000 0.00000 5.15% 7.97% +11 12 0.50897 10.54257 0.49103 3.22054 0.00000 0.00000 4.28% 4.33% +11 13 0.47660 11.55964 0.52340 3.35853 0.00000 0.00000 3.84% 4.99% +11 14 0.46333 11.97206 0.53667 3.44444 0.00000 0.00000 3.22% 5.87% +11 15 0.46244 11.58892 0.53756 3.49790 0.00000 0.00000 2.72% 5.48% +11 16 0.39608 13.49594 0.60183 3.77828 0.00210 0.00000 2.29% 2.27% +11 17 0.38131 14.06984 0.60877 3.93796 0.00992 0.69900 2.16% 3.90% +11 18 0.30140 16.50751 0.61362 4.78082 0.08498 1.78871 2.58% 4.96% +11 19 0.24283 18.97221 0.58725 5.65165 0.16991 2.29318 2.52% 4.34% +11 20 0.20794 21.19500 0.60592 6.05437 0.18614 2.38567 2.40% 3.88% +11 21 0.16596 24.81836 0.59823 6.73364 0.23581 2.68134 2.56% 4.23% +11 22 0.13348 29.67785 0.59687 7.29568 0.26965 2.88771 2.90% 4.59% +11 23 0.12321 32.32462 0.59733 7.51317 0.27946 2.99983 2.96% 5.76% +11 24 0.09824 38.35153 0.57540 8.21794 0.32636 3.22663 3.10% 5.50% +11 25 0.07885 45.33755 0.54560 8.95404 0.37555 3.44835 3.01% 5.04% +11 26 0.08097 44.73808 0.52567 9.16744 0.39336 3.56201 2.52% 5.67% +11 27 0.07857 45.69876 0.49627 9.62192 0.42516 3.71245 2.30% 5.61% +11 28 0.06084 55.99481 0.48815 10.39251 0.45101 3.78685 2.35% 5.90% +11 29 0.05167 64.52201 0.49911 10.72272 0.44922 3.73828 2.22% 4.59% +11 30 0.10111 38.17065 0.51360 9.23875 0.38529 3.51198 1.94% 3.07% +11 31 0.10430 37.49917 0.49991 9.39860 0.39579 3.55041 1.97% 3.22% +11 32 0.12824 32.62825 0.47617 9.16855 0.39559 3.55851 1.97% 3.39% +11 33 0.15483 29.20053 0.45354 8.81098 0.39163 3.55814 1.91% 3.50% +11 34 0.45753 14.35829 0.52627 4.16038 0.01620 1.69942 1.73% 1.65% +11 35 0.40164 16.31247 0.54105 4.61389 0.05732 2.17169 1.60% 2.23% +11 36 0.35697 18.19137 0.57270 4.97249 0.07034 1.99862 1.75% 2.92% +11 37 0.31174 20.38454 0.56979 5.51744 0.11847 2.32505 1.67% 2.54% +11 38 0.29303 21.66002 0.58128 5.69760 0.12568 2.35043 1.63% 1.87% +11 39 0.27232 23.08914 0.57377 6.00453 0.15391 2.56123 1.67% 2.65% +11 40 0.24203 25.49914 0.56768 6.44218 0.19029 2.77334 2.01% 3.22% +11 41 0.21583 28.15398 0.55864 6.89065 0.22554 2.95547 2.43% 3.87% +11 42 0.19140 30.77681 0.54518 7.43050 0.26342 3.11627 2.15% 4.60% +11 43 0.14205 38.52871 0.52915 8.60018 0.32880 3.34753 2.14% 4.69% +11 44 0.09816 50.58584 0.51922 9.91284 0.38262 3.51985 2.16% 4.81% +11 45 0.06818 67.06913 0.51012 11.09530 0.42170 3.64273 2.12% 4.26% +11 46 0.07673 61.55894 0.52222 10.70773 0.40105 3.55180 1.85% 4.49% +11 47 0.08544 56.99598 0.53767 10.32106 0.37689 3.43513 1.91% 4.72% +11 48 0.10409 48.83215 0.54708 9.76357 0.34883 3.31092 1.66% 1.80% +11 49 0.09063 54.31984 0.54490 10.26431 0.36447 3.36639 1.82% 1.89% +11 50 0.08455 57.41034 0.54190 10.56977 0.37355 3.39844 1.82% 2.01% +11 51 0.07043 66.58320 0.54139 11.13955 0.38818 3.43509 1.81% 2.25% +11 52 0.06542 70.54506 0.53863 11.45794 0.39595 3.45515 1.71% 2.47% +11 53 0.08889 54.11419 0.53499 10.81217 0.37612 3.37265 1.90% 3.04% +11 54 0.54461 14.23653 0.44548 3.76737 0.00991 1.10675 1.81% 2.11% +11 55 0.46448 15.58590 0.48373 4.56132 0.05179 1.90115 1.88% 1.90% +11 56 0.43369 16.48992 0.50671 4.81723 0.05960 1.99016 1.96% 2.15% +11 57 0.46427 16.31012 0.48753 4.34918 0.04820 1.92854 1.97% 3.09% +11 58 0.38792 18.53172 0.55627 5.13852 0.05581 1.97936 2.05% 2.34% +11 59 0.38230 18.89647 0.57022 5.15684 0.04748 1.89875 1.96% 2.86% +11 60 0.36510 19.82467 0.58568 5.29833 0.04922 1.94796 1.98% 3.02% +11 61 0.35654 20.33295 0.59254 5.39647 0.05092 1.99926 2.03% 2.97% +11 62 0.34856 20.82733 0.59801 5.49658 0.05343 2.05980 2.08% 3.00% +11 63 0.34030 21.34652 0.60326 5.60076 0.05644 2.12410 2.11% 2.99% +11 64 0.35977 19.61324 0.59380 5.47530 0.04643 2.05548 2.00% 2.73% +11 65 0.32058 22.73276 0.61585 5.82575 0.06358 2.25684 2.17% 2.92% +11 66 0.31752 23.05875 0.61970 5.86600 0.06278 2.27081 2.06% 2.96% +11 67 0.31398 23.43085 0.62399 5.90716 0.06203 2.27409 1.73% 3.28% +11 68 0.30537 24.11296 0.62146 6.05098 0.07317 2.41047 1.72% 2.93% +11 69 0.28903 25.29487 0.61278 6.34064 0.09819 2.63229 1.40% 2.21% +11 70 0.31251 22.67628 0.59539 6.24550 0.09209 2.54009 1.22% 1.16% +11 71 0.26559 26.50420 0.61396 6.60836 0.12045 2.78575 1.36% 2.37% +11 72 0.26184 28.20582 0.60114 6.76676 0.13703 2.92987 1.60% 2.79% +11 73 0.24971 29.50482 0.59279 7.00594 0.15750 3.06124 1.90% 3.44% +11 74 0.22224 32.62667 0.58213 7.53271 0.19563 3.24818 1.91% 3.70% +11 75 0.20243 35.22444 0.57144 7.98975 0.22613 3.37284 1.58% 4.36% +11 76 0.16843 40.81555 0.56066 8.80328 0.27092 3.53793 1.66% 4.51% +11 77 0.14355 46.32235 0.55354 9.49897 0.30291 3.64031 1.71% 3.73% +11 78 0.15787 43.55133 0.56596 9.04220 0.27617 3.49275 1.54% 3.82% +11 79 0.15836 44.11999 0.58210 8.89120 0.25954 3.37274 2.18% 4.12% +11 80 0.17969 38.83170 0.59251 8.39476 0.22780 3.19155 1.71% 1.82% +11 81 0.17394 39.68776 0.58373 8.67559 0.24233 3.24537 1.90% 1.94% +11 82 0.15169 44.93072 0.59247 9.03300 0.25585 3.27892 2.04% 2.02% +11 83 0.14792 45.82853 0.58818 9.21865 0.26390 3.30444 1.98% 1.93% +11 84 0.14310 46.88895 0.58302 9.45558 0.27388 3.32916 1.90% 1.96% +11 85 0.14944 45.25185 0.58138 9.38246 0.26918 3.28417 1.80% 2.11% +11 86 0.27051 27.85490 0.55066 7.30640 0.17883 2.83586 3.04% 4.92% +11 87 0.33557 22.76544 0.50982 6.65861 0.15462 2.69822 3.22% 4.26% +11 88 0.51984 15.58813 0.40515 4.89030 0.07502 2.27542 2.62% 2.49% +11 89 0.47634 16.53218 0.41339 5.41820 0.11028 2.51872 2.56% 2.45% +11 90 0.41095 18.64851 0.44629 6.09177 0.14276 2.69214 2.58% 2.51% +11 91 0.48955 16.66698 0.48700 4.77714 0.02344 1.76806 2.01% 2.48% +11 92 0.48837 17.05402 0.49630 4.72991 0.01533 1.53225 2.01% 3.06% +12 12 0.44671 11.92449 0.54929 3.50185 0.00400 0.00000 3.94% 4.06% +12 13 0.42240 13.05333 0.57333 3.62360 0.00427 0.00000 3.24% 2.95% +12 14 0.41660 13.41086 0.57965 3.67223 0.00375 0.00000 2.54% 2.79% +12 15 0.39971 13.53036 0.58728 3.83913 0.01301 0.99319 2.27% 2.48% +12 16 0.38138 14.11431 0.57490 4.08413 0.04371 1.79432 2.15% 3.44% +12 17 0.26108 17.05459 0.47875 5.95496 0.26016 2.71713 2.81% 4.50% +12 18 0.18960 20.65303 0.57027 6.56615 0.24013 2.48803 2.81% 3.87% +12 19 0.17841 22.30983 0.60792 6.56715 0.21367 2.36238 2.59% 3.14% +12 20 0.15401 25.12025 0.62955 6.85176 0.21644 2.40200 2.55% 2.89% +12 21 0.10431 32.96895 0.62443 7.76712 0.27125 2.71115 3.13% 3.85% +12 22 0.09315 36.85244 0.61997 8.06321 0.28688 2.85224 3.12% 5.41% +12 23 0.07398 44.24906 0.59994 8.70365 0.32609 3.07350 3.27% 5.40% +12 24 0.06528 48.99064 0.57470 9.24470 0.36002 3.26318 3.22% 5.70% +12 25 0.57830 10.99491 0.42170 3.52315 0.00000 0.00000 3.22% 4.61% +12 26 0.54655 11.61997 0.45345 3.69131 0.00000 0.00000 2.95% 3.73% +12 27 0.04659 65.46044 0.49669 10.93258 0.45672 3.75500 2.50% 4.08% +12 28 0.51661 12.44495 0.48339 3.83656 0.00000 0.00000 2.44% 4.29% +12 29 0.05222 60.71221 0.49051 11.09715 0.45727 3.74442 2.01% 1.95% +12 30 0.50159 13.01052 0.49674 3.91394 0.00167 0.00000 2.01% 1.85% +12 31 0.48523 13.49239 0.51056 4.01559 0.00420 0.60400 1.94% 1.83% +12 32 0.46711 14.06298 0.52481 4.12347 0.00808 1.02348 1.81% 1.91% +12 33 0.42915 15.24503 0.53863 4.41364 0.03222 1.90938 1.67% 1.90% +12 34 0.33294 18.53357 0.46088 5.75138 0.20617 3.02332 1.60% 2.02% +12 35 0.28368 21.27589 0.51704 6.15968 0.19927 2.83963 2.02% 3.10% +12 36 0.27536 22.24562 0.57788 5.99657 0.14676 2.42851 1.83% 2.42% +12 37 0.28246 22.12395 0.59278 5.84731 0.12476 2.25532 1.66% 1.88% +12 38 0.26587 23.45463 0.60519 6.00913 0.12894 2.26436 1.72% 1.83% +12 39 0.22066 27.25921 0.59887 6.68985 0.18047 2.59540 2.23% 2.86% +12 40 0.19353 30.13901 0.58701 7.21332 0.21947 2.81406 2.60% 3.80% +12 41 0.16748 33.55030 0.57311 7.80791 0.25941 3.01012 2.55% 4.79% +12 42 0.12611 40.99636 0.55754 8.88250 0.31635 3.24236 2.57% 4.70% +12 43 0.09777 49.49645 0.54502 9.78248 0.35721 3.40247 2.35% 4.67% +12 44 0.07591 60.02472 0.53335 10.65681 0.39075 3.52747 2.08% 4.08% +12 45 0.06185 71.44613 0.52919 11.27797 0.40896 3.58752 2.24% 4.90% +12 46 0.06000 74.57655 0.53706 11.29095 0.40294 3.54825 2.46% 6.49% +12 47 0.07616 61.53472 0.55028 10.62899 0.37356 3.42059 1.96% 2.76% +12 48 0.14929 36.18801 0.54254 8.86070 0.30817 3.17663 2.05% 4.08% +12 49 0.14251 37.54535 0.53967 9.11065 0.31782 3.21669 2.12% 3.76% +12 50 0.13477 39.17351 0.53645 9.40108 0.32879 3.25867 2.07% 3.24% +12 51 0.10069 48.47830 0.54033 10.36722 0.35898 3.34406 2.05% 3.02% +12 52 0.08170 56.95470 0.54262 11.02314 0.37569 3.39472 1.84% 2.35% +12 53 0.53733 14.40281 0.40850 4.05830 0.05417 2.18209 1.84% 2.37% +12 54 0.50108 15.43924 0.44306 4.34483 0.05586 1.88249 1.96% 2.11% +12 55 0.40173 17.94569 0.51784 5.15334 0.08042 2.02499 1.84% 1.83% +12 56 0.35381 20.07327 0.54808 5.59360 0.09811 2.18160 2.05% 2.81% +12 57 0.39576 18.70267 0.46550 5.40890 0.13873 2.44526 2.13% 2.73% +12 58 0.34355 21.14362 0.59324 5.51331 0.06321 1.89904 2.08% 2.37% +12 59 0.33365 21.83815 0.60414 5.59694 0.06222 1.92911 2.29% 2.67% +12 60 0.33522 21.76241 0.60522 5.60845 0.05955 1.93616 2.26% 2.98% +12 61 0.33133 21.98671 0.60796 5.67833 0.06071 1.98480 2.28% 2.87% +12 62 0.33312 21.87968 0.60797 5.69512 0.05891 1.99606 2.18% 3.00% +12 63 0.32821 22.20912 0.61170 5.76720 0.06009 2.04138 2.15% 2.80% +12 64 0.31483 22.01204 0.61680 5.94424 0.06838 2.21963 2.20% 3.22% +12 65 0.31260 23.32315 0.62216 5.95879 0.06524 2.15469 1.97% 2.36% +12 66 0.29935 24.34923 0.62894 6.11291 0.07171 2.24403 1.75% 1.98% +12 67 0.29141 25.02643 0.63012 6.23379 0.07847 2.33080 1.68% 1.76% +12 68 0.28388 25.65635 0.62661 6.38243 0.08950 2.44601 1.53% 1.52% +12 69 0.27262 26.54190 0.62066 6.60716 0.10672 2.58454 1.30% 1.50% +12 70 0.37213 19.51128 0.56778 5.77896 0.06010 2.10386 1.30% 2.63% +12 71 0.24216 28.35095 0.62122 7.00762 0.13662 2.81181 1.57% 1.81% +12 72 0.23527 30.70056 0.60816 7.24102 0.15657 2.96896 1.98% 2.88% +12 73 0.20996 33.68329 0.59632 7.76856 0.19372 3.17841 2.25% 3.33% +12 74 0.19235 35.99352 0.58353 8.22209 0.22412 3.32680 2.05% 4.04% +12 75 0.16799 39.87412 0.57112 8.86806 0.26088 3.48408 1.94% 3.48% +12 76 0.15456 42.31538 0.55994 9.33713 0.28550 3.57909 1.62% 2.88% +12 77 0.14875 43.89072 0.55834 9.54512 0.29291 3.58871 1.83% 3.94% +12 78 0.14947 44.38035 0.57089 9.40709 0.27964 3.49527 2.21% 6.00% +12 79 0.15985 42.80546 0.58625 9.01769 0.25390 3.34082 2.02% 3.13% +12 80 0.21226 33.11160 0.58452 8.01287 0.20322 3.07474 1.70% 2.90% +12 81 0.19575 35.39929 0.58410 8.37485 0.22015 3.14301 1.69% 2.91% +12 82 0.17144 39.47497 0.59075 8.82372 0.23781 3.19843 1.78% 2.58% +12 83 0.16495 40.46295 0.58246 9.10836 0.25259 3.25482 1.63% 2.16% +12 84 0.15616 42.06372 0.57678 9.44403 0.26706 3.30251 1.56% 1.76% +12 85 0.23109 31.10395 0.55630 8.12648 0.21261 3.02422 2.15% 2.49% +12 86 0.49857 16.36255 0.43119 5.08945 0.07024 2.13311 2.27% 2.06% +12 87 0.53172 15.55527 0.41444 4.78426 0.05383 1.92945 2.21% 1.97% +12 88 0.45012 17.96195 0.45264 5.60853 0.09724 2.31739 2.27% 2.12% +12 89 0.39682 19.52121 0.47684 6.21320 0.12634 2.50899 2.22% 2.15% +12 90 0.33608 22.34525 0.51193 6.86381 0.15200 2.65810 2.23% 2.22% +12 91 0.42263 19.27663 0.51646 5.49352 0.06090 2.22089 2.53% 3.63% +12 92 0.41402 20.15580 0.52596 5.53460 0.06002 2.25273 2.69% 3.57% +13 13 0.42692 13.03026 0.56862 3.64114 0.00446 0.08791 2.52% 3.04% +13 14 0.36774 14.78347 0.55173 4.25127 0.08053 2.06744 2.38% 2.79% +13 15 0.33384 15.62991 0.39348 5.17478 0.27268 2.92287 2.24% 3.37% +13 16 0.16462 23.86898 0.44061 7.82794 0.39477 3.12919 2.61% 5.31% +13 17 0.09980 35.50065 0.51836 8.61098 0.38184 3.03213 2.84% 8.03% +13 18 0.10006 38.18078 0.59380 8.03267 0.30615 2.70079 3.15% 4.64% +13 19 0.09139 40.46887 0.61818 8.09593 0.29042 2.64766 3.09% 4.15% +13 20 0.07036 50.97803 0.61959 8.61495 0.31005 2.76954 3.51% 4.67% +13 21 0.63282 10.25410 0.36718 3.05066 0.00000 0.00000 4.35% 6.29% +13 22 0.60941 10.67710 0.39059 3.21303 0.00000 0.00000 4.27% 7.86% +13 23 0.57807 11.27846 0.42193 3.39831 0.00000 0.00000 4.24% 8.43% +13 24 0.54444 11.99771 0.45556 3.58350 0.00000 0.00000 4.13% 7.28% +13 25 0.51614 12.59055 0.48386 3.74563 0.00000 0.00000 3.66% 6.01% +13 26 0.48662 13.37682 0.51338 3.89803 0.00000 0.00000 3.13% 5.19% +13 27 0.48235 13.50947 0.51765 3.95241 0.00000 0.00000 2.79% 6.15% +13 28 0.47341 13.90145 0.52659 3.99795 0.00000 0.00000 2.67% 5.57% +13 29 0.04961 72.65768 0.46348 11.86224 0.48691 3.87564 1.89% 1.75% +13 30 0.46850 14.11679 0.52757 4.08486 0.00393 0.66362 1.86% 1.86% +13 31 0.41146 15.71225 0.53271 4.62550 0.05584 2.27280 1.85% 1.85% +13 32 0.31118 19.53258 0.45341 6.06259 0.23541 3.17095 1.71% 1.90% +13 33 0.20223 26.47549 0.43479 8.08296 0.36297 3.52854 1.66% 2.24% +13 34 0.19625 27.60059 0.47659 7.91031 0.32716 3.35408 1.98% 3.45% +13 35 0.20270 27.66112 0.51645 7.53733 0.28085 3.11506 2.18% 5.37% +13 36 0.22802 26.23149 0.58322 6.70012 0.18876 2.62278 2.09% 2.93% +13 37 0.21982 27.29400 0.59653 6.77396 0.18365 2.56283 1.99% 2.62% +13 38 0.19052 30.47471 0.60306 7.22422 0.20642 2.66707 2.32% 3.09% +13 39 0.15068 36.26157 0.59074 8.07061 0.25858 2.93337 2.96% 5.28% +13 40 0.12346 41.83403 0.57779 8.78790 0.29875 3.12606 3.13% 6.67% +13 41 0.10433 47.23165 0.56258 9.45480 0.33309 3.28606 3.02% 7.43% +13 42 0.07984 57.37182 0.54890 10.37734 0.37126 3.44852 2.88% 7.28% +13 43 0.57970 12.58824 0.42030 3.62725 0.00000 0.00000 3.08% 6.39% +13 44 0.04467 92.74638 0.51999 12.24082 0.43534 3.70409 3.20% 7.16% +13 45 0.55109 13.52409 0.44891 3.74430 0.00000 0.00000 3.57% 9.90% +13 46 0.04221 99.57255 0.52556 12.41898 0.43223 3.68305 3.32% 7.61% +13 47 0.06182 71.86820 0.54288 11.40342 0.39530 3.53602 2.39% 3.51% +13 48 0.11233 44.99490 0.54458 9.88145 0.34309 3.33750 1.97% 2.64% +13 49 0.10710 46.73242 0.54342 10.11873 0.34948 3.36198 1.75% 2.19% +13 50 0.09379 52.02497 0.54173 10.58536 0.36448 3.41346 1.55% 1.62% +13 51 0.06518 69.60470 0.54332 11.62232 0.39150 3.49104 1.54% 1.68% +13 52 0.09685 50.05541 0.54198 10.71182 0.36117 3.36024 1.88% 2.36% +13 53 0.31124 20.87004 0.40768 7.53540 0.28108 3.06353 2.30% 3.29% +13 54 0.45727 16.68637 0.42311 5.05416 0.11962 2.33886 2.01% 2.81% +13 55 0.27819 24.59783 0.56303 6.58312 0.15878 2.50460 1.86% 2.90% +13 56 0.24002 28.10866 0.58283 7.04496 0.17715 2.64030 2.52% 5.15% +13 57 0.27759 24.50120 0.47429 7.33637 0.24812 2.89270 2.48% 4.86% +13 58 0.28102 25.46105 0.60558 6.31026 0.11339 2.35583 2.34% 2.71% +13 59 0.28217 25.56758 0.61130 6.28256 0.10654 2.35420 2.45% 2.94% +13 60 0.27998 25.83989 0.61560 6.31625 0.10442 2.37881 2.55% 2.98% +13 61 0.28308 25.63669 0.61723 6.29897 0.09969 2.37790 2.39% 3.24% +13 62 0.27928 26.00725 0.62070 6.36158 0.10002 2.41542 2.36% 3.08% +13 63 0.27483 26.44029 0.62418 6.43079 0.10099 2.45620 2.28% 2.88% +13 64 0.23461 28.33367 0.61952 7.07618 0.14587 2.83915 2.49% 3.67% +13 65 0.26390 27.49224 0.62885 6.61436 0.10725 2.55968 1.78% 2.26% +13 66 0.25695 28.22779 0.62969 6.73313 0.11336 2.62885 1.70% 1.96% +13 67 0.25439 28.51352 0.62636 6.81896 0.11924 2.69179 1.60% 1.72% +13 68 0.25367 28.56405 0.61940 6.90421 0.12693 2.75993 1.32% 1.33% +13 69 0.24657 29.26517 0.61668 7.06219 0.13675 2.81340 1.11% 1.28% +13 70 0.29747 23.81424 0.60085 6.56196 0.10169 2.51379 1.13% 2.54% +13 71 0.19072 34.59385 0.60891 8.00933 0.20037 3.18017 2.08% 3.44% +13 72 0.16719 40.52331 0.59159 8.67322 0.24123 3.39717 2.79% 4.44% +13 73 0.17165 39.54721 0.57907 8.72553 0.24927 3.44891 2.34% 6.16% +13 74 0.15785 42.15085 0.56791 9.16777 0.27425 3.56289 2.15% 6.24% +13 75 0.14465 44.97137 0.55759 9.62693 0.29776 3.66294 1.96% 5.93% +13 76 0.12544 50.27968 0.55423 10.21362 0.32032 3.74185 2.35% 6.98% +13 77 0.11132 55.45402 0.55655 10.64378 0.33212 3.76604 2.99% 9.00% +13 78 0.12919 49.91881 0.56891 10.01290 0.30190 3.61336 2.51% 7.54% +13 79 0.14015 47.30323 0.58065 9.65012 0.27920 3.47981 2.08% 3.14% +13 80 0.17973 38.12119 0.58196 8.78974 0.23830 3.27222 1.64% 1.79% +13 81 0.17770 38.30199 0.57766 8.93143 0.24464 3.28787 1.52% 1.50% +13 82 0.16146 41.40672 0.57899 9.30823 0.25955 3.33019 1.34% 1.36% +13 83 0.14490 44.56541 0.57718 9.76014 0.27792 3.39841 1.26% 1.44% +13 84 0.16654 40.21571 0.58072 9.23323 0.25274 3.25552 1.38% 2.20% +13 85 0.21902 32.68335 0.57304 8.26175 0.20793 3.00554 1.92% 2.70% +13 86 0.35718 21.87823 0.51670 6.47706 0.12612 2.51022 2.09% 2.10% +13 87 0.41787 19.05153 0.47457 5.95858 0.10757 2.37521 1.94% 1.78% +13 88 0.25255 29.70398 0.57536 7.71734 0.17208 2.74164 2.26% 3.12% +13 89 0.22834 30.98968 0.58474 8.09289 0.18693 2.82703 2.22% 3.83% +13 90 0.20225 34.35115 0.59578 8.50758 0.20198 2.91314 2.24% 4.89% +13 91 0.30541 25.39328 0.54324 7.00220 0.15134 2.90427 2.81% 5.02% +13 92 0.30525 26.23172 0.53827 7.03645 0.15648 2.97982 2.74% 4.78% +14 14 0.30199 16.28675 0.29621 6.38346 0.40180 3.20812 2.33% 3.45% +14 15 0.04570 61.43132 0.47534 10.53797 0.47896 3.35238 2.79% 5.56% +14 16 0.04973 59.20117 0.49567 10.30556 0.45461 3.27894 2.50% 9.91% +14 17 0.04693 65.46839 0.53761 10.00929 0.41545 3.12525 3.30% 9.99% +14 18 0.63215 10.18293 0.36785 2.90260 0.00000 0.00000 3.73% 6.27% +14 19 0.63020 10.38876 0.36980 2.93496 0.00000 0.00000 4.01% 5.60% +14 20 0.60836 10.85118 0.39164 3.07680 0.00000 0.00000 4.62% 7.16% +14 21 0.58593 11.27206 0.41407 3.24006 0.00000 0.00000 4.69% 11.13% +14 22 0.54865 12.07842 0.45135 3.44788 0.00000 0.00000 4.74% 10.32% +14 23 0.51605 12.86758 0.48395 3.63380 0.00000 0.00000 4.63% 9.29% +14 24 0.50137 13.19793 0.49863 3.75845 0.00000 0.00000 4.13% 8.94% +14 25 0.46935 14.08066 0.53065 3.92884 0.00000 0.00000 3.69% 8.20% +14 26 0.45590 14.47509 0.54410 4.03073 0.00000 0.00000 3.27% 8.18% +14 27 0.43426 15.31457 0.56574 4.14094 0.00000 0.00000 3.41% 7.63% +14 28 0.43904 15.19616 0.56096 4.14858 0.00000 0.00000 2.76% 5.67% +14 29 0.03625 92.10487 0.44510 12.95819 0.51865 4.01874 1.88% 1.88% +14 30 0.42075 15.53069 0.53596 4.51271 0.04329 2.30770 1.87% 1.91% +14 31 0.24468 23.03167 0.41474 7.35843 0.34058 3.52857 1.80% 2.00% +14 32 0.17162 29.56831 0.42462 8.87737 0.40376 3.69847 1.63% 2.53% +14 33 0.16304 31.18522 0.45925 8.78859 0.37771 3.57348 1.74% 4.89% +14 34 0.12267 38.53563 0.49680 9.48714 0.38053 3.52035 2.13% 6.91% +14 35 0.15381 33.71591 0.53349 8.44406 0.31270 3.22054 2.45% 6.52% +14 36 0.16828 32.69452 0.58880 7.74002 0.24292 2.85737 2.46% 3.72% +14 37 0.15067 35.78780 0.59943 8.03242 0.24990 2.86280 2.54% 3.80% +14 38 0.12355 41.34085 0.59865 8.63786 0.27780 2.98470 3.04% 5.34% +14 39 0.09747 49.11843 0.58372 9.43994 0.31881 3.18479 3.40% 7.85% +14 40 0.08373 55.17892 0.57126 9.96873 0.34501 3.31841 3.26% 9.16% +14 41 0.60562 12.03773 0.39438 3.51234 0.00000 0.00000 3.62% 8.58% +14 42 0.57513 12.81250 0.42487 3.65324 0.00000 0.00000 3.69% 8.54% +14 43 0.55676 13.30345 0.44324 3.74170 0.00000 0.00000 3.59% 9.68% +14 44 0.53096 14.17006 0.46904 3.84403 0.00000 0.00000 4.32% 10.70% +14 45 0.52713 14.39744 0.47287 3.86177 0.00000 0.00000 4.23% 10.72% +14 46 0.54077 14.11267 0.45923 3.80433 0.00000 0.00000 3.68% 7.53% +14 47 0.57799 13.14466 0.42201 3.65726 0.00000 0.00000 2.56% 4.10% +14 48 0.08113 56.75762 0.54576 10.88558 0.37311 3.48350 1.75% 1.68% +14 49 0.07244 61.84861 0.54415 11.30147 0.38341 3.51592 1.49% 1.57% +14 50 0.05512 78.10164 0.54256 12.06700 0.40232 3.58151 1.38% 2.17% +14 51 0.05895 75.27246 0.55311 11.83970 0.38794 3.50227 1.51% 3.57% +14 52 0.06924 66.55945 0.56422 11.38158 0.36655 3.39786 1.90% 5.35% +14 53 0.13728 38.36766 0.54912 9.74015 0.31360 3.17045 2.34% 4.27% +14 54 0.35982 19.42858 0.43109 6.62314 0.20908 2.73388 2.10% 3.11% +14 55 0.18737 33.89204 0.59499 7.94912 0.21763 2.79722 2.59% 4.63% +14 56 0.14359 42.04856 0.60343 8.78502 0.25298 3.00266 3.98% 6.93% +14 57 0.12083 45.18485 0.55615 10.10627 0.32301 3.17346 3.35% 6.20% +14 58 0.20879 32.00212 0.60577 7.53307 0.18544 2.80267 3.00% 4.29% +14 59 0.22817 29.93168 0.60278 7.25735 0.16905 2.77072 2.56% 4.56% +14 60 0.23204 29.64079 0.60325 7.21929 0.16472 2.79309 2.48% 4.29% +14 61 0.23114 29.81618 0.60507 7.25092 0.16380 2.82774 2.41% 3.97% +14 62 0.22857 30.17196 0.60761 7.30311 0.16383 2.86378 2.32% 3.70% +14 63 0.22360 30.82818 0.61107 7.38681 0.16533 2.90332 2.19% 3.38% +14 64 0.15746 38.14431 0.60960 8.57316 0.23294 3.30270 2.75% 5.34% +14 65 0.21273 32.35494 0.61709 7.57440 0.17018 2.98247 1.86% 2.52% +14 66 0.21002 32.78460 0.61705 7.64425 0.17294 3.02065 1.74% 2.11% +14 67 0.20898 32.94264 0.61402 7.71122 0.17700 3.06294 1.55% 1.67% +14 68 0.20966 32.86476 0.61034 7.75652 0.18000 3.09120 1.26% 1.27% +14 69 0.21178 32.71410 0.61058 7.74863 0.17764 3.06989 1.03% 1.05% +14 70 0.24959 27.52181 0.60764 7.26242 0.14277 2.83315 1.07% 1.71% +14 71 0.11861 50.61964 0.60272 9.63827 0.27866 3.55123 2.76% 4.85% +14 72 0.14318 45.37843 0.58052 9.38983 0.27630 3.57715 2.36% 7.23% +14 73 0.13256 48.26554 0.57196 9.76274 0.29548 3.66878 2.44% 7.51% +14 74 0.12145 51.71525 0.56225 10.19119 0.31630 3.76335 2.51% 7.74% +14 75 0.10202 59.59929 0.55568 10.87414 0.34230 3.86125 2.84% 8.19% +14 76 0.08425 69.99369 0.55132 11.56882 0.36443 3.93521 3.63% 9.32% +14 77 0.08512 69.67957 0.55467 11.54283 0.36021 3.90253 3.56% 10.06% +14 78 0.10710 58.51280 0.56920 10.66632 0.32371 3.73072 2.73% 7.57% +14 79 0.11835 54.42908 0.58146 10.24681 0.30019 3.59980 2.09% 3.61% +14 80 0.15203 42.73525 0.58492 9.41714 0.26306 3.41728 1.45% 1.40% +14 81 0.14682 44.50471 0.57881 9.68876 0.27437 3.44927 1.23% 1.62% +14 82 0.13513 47.81828 0.57792 10.03502 0.28695 3.48246 1.14% 2.18% +14 83 0.14249 45.85539 0.58183 9.86219 0.27568 3.40777 1.20% 3.47% +14 84 0.14981 44.57553 0.59204 9.60546 0.25815 3.29447 1.75% 4.97% +14 85 0.20491 34.86584 0.58756 8.47549 0.20753 3.01853 1.47% 4.40% +14 86 0.25192 29.71751 0.58504 7.65690 0.16304 2.72451 1.73% 2.43% +14 87 0.24558 30.35434 0.58811 7.77438 0.16631 2.72060 1.57% 1.90% +14 88 0.17369 40.54154 0.62056 8.88596 0.20576 2.92767 2.59% 5.48% +14 89 0.15454 42.69198 0.62805 9.22518 0.21741 2.99635 2.51% 6.60% +14 90 0.15563 42.58108 0.62567 9.25067 0.21870 3.01570 2.24% 8.05% +14 91 0.22162 32.53237 0.56452 8.36975 0.21387 3.23314 2.24% 7.87% +14 92 0.21780 34.30130 0.55547 8.54322 0.22673 3.33497 2.02% 6.72% +15 15 0.51547 11.37488 0.48453 3.36302 0.00000 0.00000 2.70% 10.81% +15 16 0.54394 11.16681 0.45606 3.26743 0.00000 0.00000 3.19% 12.59% +15 17 0.55980 11.24184 0.44020 3.19868 0.00000 0.00000 4.07% 13.15% +15 18 0.59671 10.86878 0.40329 3.04242 0.00000 0.00000 4.25% 7.79% +15 19 0.58454 11.26673 0.41546 3.12154 0.00000 0.00000 4.73% 8.05% +15 20 0.56881 11.63442 0.43119 3.23531 0.00000 0.00000 4.69% 7.62% +15 21 0.55711 11.86869 0.44289 3.36022 0.00000 0.00000 4.41% 9.83% +15 22 0.51980 12.71718 0.48020 3.57032 0.00000 0.00000 4.47% 9.60% +15 23 0.48880 13.51407 0.51120 3.75277 0.00000 0.00000 4.36% 8.89% +15 24 0.47435 13.83934 0.52565 3.87757 0.00000 0.00000 3.85% 8.35% +15 25 0.44268 14.72671 0.55732 4.04794 0.00000 0.00000 3.50% 7.57% +15 26 0.43109 15.04639 0.56891 4.14452 0.00000 0.00000 3.19% 7.00% +15 27 0.41935 15.48810 0.58065 4.22508 0.00000 0.00000 2.83% 6.56% +15 28 0.42905 15.13045 0.57095 4.21988 0.00000 0.00000 2.21% 4.53% +15 29 0.03855 66.14099 0.43401 12.85424 0.52744 4.09104 1.70% 2.04% +15 30 0.39251 16.21554 0.54473 4.71802 0.06277 2.59039 1.71% 2.88% +15 31 0.27752 20.51076 0.36734 7.07382 0.35513 3.64819 1.71% 3.01% +15 32 0.17754 27.47394 0.43064 8.68825 0.39182 3.66939 1.84% 4.84% +15 33 0.11372 37.53058 0.47979 9.85002 0.40650 3.65964 2.02% 7.68% +15 34 0.12039 37.36092 0.51330 9.35452 0.36631 3.47815 2.45% 8.75% +15 35 0.12504 37.67896 0.54628 8.95798 0.32869 3.27454 2.82% 8.11% +15 36 0.13242 37.34169 0.59029 8.43484 0.27728 3.00254 2.69% 5.11% +15 37 0.10060 45.85577 0.59655 9.13601 0.30286 3.08090 3.03% 5.83% +15 38 0.09055 49.88412 0.60022 9.38286 0.30923 3.10922 3.12% 6.07% +15 39 0.63562 11.41186 0.36438 3.34039 0.00000 0.00000 4.15% 6.77% +15 40 0.62390 11.60621 0.37610 3.42583 0.00000 0.00000 3.50% 9.09% +15 41 0.59718 12.20766 0.40282 3.55692 0.00000 0.00000 3.71% 9.76% +15 42 0.56223 13.15055 0.43777 3.70945 0.00000 0.00000 4.05% 10.19% +15 43 0.54491 13.60557 0.45509 3.79807 0.00000 0.00000 3.97% 11.10% +15 44 0.52582 14.26711 0.47418 3.87730 0.00000 0.00000 4.31% 10.78% +15 45 0.52632 14.33284 0.47368 3.88271 0.00000 0.00000 4.03% 10.63% +15 46 0.02951 147.83463 0.51699 13.21787 0.45350 3.81271 3.25% 7.23% +15 47 0.57388 13.16980 0.42612 3.69558 0.00000 0.00000 2.20% 4.02% +15 48 0.06609 67.71336 0.54397 11.32994 0.38994 3.56634 1.43% 1.68% +15 49 0.05191 83.91719 0.54270 11.99130 0.40539 3.61786 1.42% 2.24% +15 50 0.05238 83.92647 0.55104 11.94850 0.39658 3.56867 1.62% 3.74% +15 51 0.04755 94.12571 0.56178 12.07292 0.39067 3.51788 2.15% 6.24% +15 52 0.07869 59.83463 0.56929 10.95101 0.35201 3.35540 2.04% 6.58% +15 53 0.09541 52.08747 0.57903 10.40741 0.32556 3.22084 2.90% 5.31% +15 54 0.18258 31.39955 0.55038 8.72930 0.26705 2.95439 2.42% 4.09% +15 55 0.12480 46.03775 0.61563 9.02097 0.25957 2.99431 3.24% 7.21% +15 56 0.11539 49.08743 0.60940 9.34022 0.27520 3.10875 4.28% 7.84% +15 57 0.10725 49.25980 0.56538 10.28618 0.32737 3.19274 3.66% 7.44% +15 58 0.16798 37.50533 0.61122 8.22269 0.22080 2.98468 2.88% 4.71% +15 59 0.18753 34.53626 0.60637 7.91622 0.20611 2.97059 2.36% 4.67% +15 60 0.19346 33.83266 0.60390 7.85239 0.20264 3.00175 2.26% 4.37% +15 61 0.19580 33.69342 0.60386 7.83306 0.20035 3.03326 2.22% 3.91% +15 62 0.19186 34.46504 0.60703 7.90046 0.20111 3.07166 2.14% 3.44% +15 63 0.18714 35.42860 0.61044 7.97833 0.20243 3.10984 2.03% 3.07% +15 64 0.10571 52.48062 0.60842 9.63647 0.28587 3.54371 3.13% 5.64% +15 65 0.18261 36.65314 0.61271 8.08048 0.20468 3.17881 1.78% 2.21% +15 66 0.18406 36.62486 0.61117 8.08307 0.20476 3.20546 1.65% 1.83% +15 67 0.18806 36.13247 0.60866 8.04824 0.20328 3.21974 1.50% 1.51% +15 68 0.19519 35.14129 0.60497 7.96968 0.19984 3.21622 1.23% 1.19% +15 69 0.19926 34.67358 0.60552 7.91950 0.19523 3.18672 1.06% 1.04% +15 70 0.20578 31.75434 0.61468 7.84872 0.17954 3.07037 0.99% 1.50% +15 71 0.11951 48.78513 0.59127 9.65014 0.28922 3.60118 2.26% 4.34% +15 72 0.13883 46.29695 0.57004 9.52814 0.29114 3.65664 2.25% 7.42% +15 73 0.12649 49.93382 0.56362 9.91713 0.30989 3.74673 2.50% 8.58% +15 74 0.10566 57.90044 0.55671 10.60716 0.33763 3.85625 2.83% 8.57% +15 75 0.08848 67.13189 0.55021 11.27906 0.36132 3.94289 3.25% 9.09% +15 76 0.07887 74.41343 0.54668 11.71305 0.37445 3.98472 3.59% 9.96% +15 77 0.08422 70.97202 0.55280 11.47415 0.36298 3.92796 3.34% 10.04% +15 78 0.10295 61.42748 0.57123 10.64077 0.32582 3.75263 2.47% 6.54% +15 79 0.12380 53.39765 0.58504 9.93501 0.29117 3.58030 1.59% 3.71% +15 80 0.13655 46.45313 0.58621 9.65471 0.27724 3.49793 1.12% 1.80% +15 81 0.13489 46.85325 0.58096 9.80998 0.28416 3.51520 1.06% 2.40% +15 82 0.13973 46.16982 0.59283 9.59742 0.26744 3.40112 1.05% 5.22% +15 83 0.12963 49.17699 0.60110 9.81553 0.26927 3.38246 1.64% 6.13% +15 84 0.13960 46.94452 0.61078 9.51053 0.24962 3.25999 1.98% 6.12% +15 85 0.17299 39.97661 0.61485 8.76210 0.21216 3.04388 1.63% 5.98% +15 86 0.19138 37.31921 0.62389 8.34670 0.18472 2.84905 1.72% 4.22% +15 87 0.17143 40.96667 0.63363 8.67321 0.19494 2.88277 1.75% 2.91% +15 88 0.14206 48.39461 0.64488 9.22464 0.21305 2.97085 3.10% 6.69% +15 89 0.11680 53.17419 0.65502 9.67126 0.22818 3.05266 3.82% 7.60% +15 90 0.13375 48.37836 0.64771 9.37901 0.21854 3.01516 2.84% 10.20% +15 91 0.16401 40.43374 0.59340 9.16899 0.24259 3.36734 2.20% 9.02% +15 92 0.16331 43.21340 0.57968 9.35375 0.25701 3.47390 2.13% 7.72% +16 16 0.52276 11.93396 0.47724 3.33410 0.00000 0.00000 4.62% 13.17% +16 17 0.54583 11.76255 0.45417 3.25441 0.00000 0.00000 4.88% 13.98% +16 18 0.56113 11.78108 0.43887 3.18702 0.00000 0.00000 5.12% 8.96% +16 19 0.58870 11.32171 0.41130 3.12099 0.00000 0.00000 3.94% 5.28% +16 20 0.58012 11.52043 0.41988 3.20965 0.00000 0.00000 3.45% 5.33% +16 21 0.55969 11.90472 0.44031 3.36880 0.00000 0.00000 3.47% 8.19% +16 22 0.52183 12.76300 0.47817 3.58799 0.00000 0.00000 3.40% 7.82% +16 23 0.48954 13.58064 0.51046 3.77947 0.00000 0.00000 3.31% 7.31% +16 24 0.47655 13.83749 0.52345 3.90157 0.00000 0.00000 2.82% 6.93% +16 25 0.44868 14.53812 0.55132 4.06554 0.00000 0.00000 2.47% 5.95% +16 26 0.42883 15.17367 0.57117 4.19066 0.00000 0.00000 2.35% 4.89% +16 27 0.42386 15.30074 0.57614 4.25229 0.00000 0.00000 2.08% 4.85% +16 28 0.43047 15.05462 0.56953 4.25820 0.00000 0.00000 1.82% 3.65% +16 29 0.05508 47.86183 0.41729 12.55913 0.52763 4.13572 1.81% 2.43% +16 30 0.32980 18.29555 0.39431 5.95554 0.27589 3.53485 1.80% 3.17% +16 31 0.24409 22.47105 0.42210 7.34023 0.33381 3.56205 1.91% 4.81% +16 32 0.14244 31.69811 0.46249 9.27623 0.39507 3.67062 2.10% 7.04% +16 33 0.11472 37.66331 0.50226 9.61374 0.38302 3.57928 2.68% 8.85% +16 34 0.07960 50.47728 0.53560 10.29210 0.38480 3.53011 3.48% 8.21% +16 35 0.09880 44.92358 0.55852 9.56096 0.34268 3.32688 3.09% 9.15% +16 36 0.09263 48.54990 0.58988 9.44753 0.31749 3.17010 3.20% 5.97% +16 37 0.10205 46.34373 0.60626 9.06941 0.29169 3.04818 2.62% 3.82% +16 38 0.10168 46.94072 0.60893 9.08003 0.28939 3.04189 2.43% 5.33% +16 39 0.65044 11.21339 0.34956 3.29643 0.00000 0.00000 3.64% 6.79% +16 40 0.06880 63.07975 0.58402 10.26231 0.34718 3.34732 2.98% 10.02% +16 41 0.60500 12.16233 0.39500 3.53447 0.00000 0.00000 3.40% 10.95% +16 42 0.57330 12.98786 0.42670 3.67836 0.00000 0.00000 3.56% 10.48% +16 43 0.54160 13.87341 0.45840 3.82227 0.00000 0.00000 3.78% 9.53% +16 44 0.53958 13.98417 0.46042 3.84413 0.00000 0.00000 3.64% 9.94% +16 45 0.52761 14.46865 0.47239 3.89385 0.00000 0.00000 3.57% 8.27% +16 46 0.54993 13.86574 0.45007 3.81317 0.00000 0.00000 2.56% 6.00% +16 47 0.04501 93.07695 0.53750 12.28455 0.41749 3.69434 1.61% 3.96% +16 48 0.05224 81.31355 0.54263 11.99744 0.40513 3.64016 1.40% 2.47% +16 49 0.06433 68.29450 0.55055 11.51922 0.38512 3.55608 1.56% 3.60% +16 50 0.05392 81.55152 0.56092 11.82730 0.38515 3.53700 2.12% 5.72% +16 51 0.06655 68.31089 0.57218 11.30533 0.36127 3.41972 2.13% 7.26% +16 52 0.08749 54.64315 0.57664 10.67715 0.33587 3.30259 2.19% 7.57% +16 53 0.07480 63.87180 0.59376 10.91096 0.33144 3.25190 3.26% 6.60% +16 54 0.11585 45.34890 0.59290 9.85310 0.29125 3.06125 2.43% 5.90% +16 55 0.12881 45.43731 0.62166 8.93771 0.24952 2.96613 2.96% 6.71% +16 56 0.11686 49.35278 0.61541 9.31222 0.26773 3.09508 4.00% 8.04% +16 57 0.10731 50.00969 0.58240 10.09071 0.31029 3.14426 3.41% 8.16% +16 58 0.16234 38.54964 0.61072 8.39330 0.22694 3.03420 2.41% 3.45% +16 59 0.18300 35.10542 0.60081 8.10715 0.21619 3.04201 1.89% 3.14% +16 60 0.19409 33.59074 0.59435 7.98225 0.21156 3.07279 1.76% 2.59% +16 61 0.19666 33.40462 0.59316 7.97014 0.21018 3.10941 1.72% 2.21% +16 62 0.19338 34.06545 0.59500 8.03537 0.21161 3.15241 1.63% 1.85% +16 63 0.19118 34.62289 0.59618 8.08414 0.21264 3.19174 1.53% 1.56% +16 64 0.10494 52.58119 0.59658 9.85460 0.29849 3.61880 2.63% 4.29% +16 65 0.19540 34.43718 0.59534 8.04597 0.20926 3.24003 1.33% 1.32% +16 66 0.19996 33.98321 0.59379 7.98979 0.20625 3.25409 1.34% 1.49% +16 67 0.20554 33.42771 0.59123 7.92172 0.20322 3.26326 1.30% 1.63% +16 68 0.21050 32.95658 0.58826 7.87021 0.20124 3.26994 1.17% 1.61% +16 69 0.20138 34.45123 0.59462 8.00252 0.20400 3.26905 1.11% 1.43% +16 70 0.22178 29.83080 0.60304 7.72062 0.17518 3.08121 1.38% 2.41% +16 71 0.14329 42.08073 0.59150 9.13930 0.26521 3.52054 1.84% 4.86% +16 72 0.13726 46.80357 0.57333 9.55684 0.28941 3.66404 2.37% 7.19% +16 73 0.12881 49.32725 0.56784 9.85425 0.30335 3.72888 2.31% 9.18% +16 74 0.11092 55.83801 0.56073 10.46238 0.32836 3.82996 2.50% 9.45% +16 75 0.09681 62.80674 0.55408 11.01699 0.34911 3.90958 2.68% 8.79% +16 76 0.08772 68.26148 0.55190 11.38548 0.36039 3.94676 2.99% 9.09% +16 77 0.09304 65.33356 0.55699 11.17099 0.34997 3.89540 2.66% 8.48% +16 78 0.10187 62.00293 0.57503 10.68525 0.32310 3.75278 2.23% 5.32% +16 79 0.12654 52.11100 0.58381 9.94061 0.28966 3.58452 1.23% 4.03% +16 80 0.13760 45.46507 0.57977 9.77167 0.28263 3.54016 0.97% 2.91% +16 81 0.14431 44.37164 0.58628 9.58255 0.26942 3.45692 1.21% 3.70% +16 82 0.13488 47.37791 0.60339 9.66410 0.26173 3.37131 1.79% 7.05% +16 83 0.12631 50.19932 0.61304 9.81927 0.26066 3.34084 2.36% 6.19% +16 84 0.14030 46.64670 0.61980 9.45037 0.23990 3.21571 2.23% 7.04% +16 85 0.15369 43.81340 0.62710 9.11394 0.21921 3.08002 1.96% 7.58% +16 86 0.14969 45.35315 0.64124 9.09341 0.20907 2.98558 2.38% 5.36% +16 87 0.16739 41.70095 0.64355 8.71092 0.18907 2.85308 1.86% 3.03% +16 88 0.14697 46.89271 0.65201 9.09461 0.20102 2.91701 2.78% 7.18% +16 89 0.11801 52.95184 0.66307 9.61771 0.21892 3.01669 3.74% 7.90% +16 90 0.11275 54.82361 0.66268 9.76596 0.22457 3.05506 3.85% 10.62% +16 91 0.14823 43.10192 0.59840 9.54125 0.25337 3.43380 2.36% 9.81% +16 92 0.14706 46.67688 0.58229 9.78985 0.27065 3.55352 2.34% 8.13% +17 17 0.54840 11.87593 0.45160 3.25387 0.00000 0.00000 5.27% 15.16% +17 18 0.61521 10.80075 0.38479 2.99437 0.00000 0.00000 3.30% 3.20% +17 19 0.04109 41.72114 0.60839 9.81938 0.35052 2.90761 2.44% 2.39% +17 20 0.61740 10.89553 0.38260 3.07807 0.00000 0.00000 2.15% 3.61% +17 21 0.58040 11.59802 0.41960 3.30371 0.00000 0.00000 2.30% 5.60% +17 22 0.55412 12.05936 0.44588 3.49407 0.00000 0.00000 2.11% 5.38% +17 23 0.53172 12.45454 0.46828 3.66242 0.00000 0.00000 1.97% 4.78% +17 24 0.51057 12.87917 0.48943 3.81269 0.00000 0.00000 1.93% 4.29% +17 25 0.03704 50.77355 0.45697 12.42074 0.50599 3.95937 1.96% 3.38% +17 26 0.04534 46.01612 0.43048 12.62706 0.52417 4.08378 2.02% 2.98% +17 27 0.05343 43.16477 0.41128 12.71093 0.53529 4.16901 1.97% 2.68% +17 28 0.07289 37.76909 0.39544 12.29232 0.53166 4.18556 2.02% 2.79% +17 29 0.12637 29.68476 0.37626 10.78964 0.49737 4.08210 1.97% 2.89% +17 30 0.27786 20.68701 0.45512 6.51295 0.26702 3.40477 2.21% 3.49% +17 31 0.17171 28.23147 0.48048 8.34512 0.34781 3.55211 2.70% 4.57% +17 32 0.14293 32.69940 0.51592 8.74119 0.34115 3.46936 2.95% 6.46% +17 33 0.11285 39.01447 0.53874 9.32215 0.34841 3.44038 3.09% 7.94% +17 34 0.09207 45.90669 0.55768 9.73718 0.35025 3.40220 3.19% 8.91% +17 35 0.08975 48.09722 0.57315 9.71086 0.33710 3.30562 3.12% 9.57% +17 36 0.14613 35.45677 0.61114 8.11922 0.24273 2.86738 1.74% 2.38% +17 37 0.15041 34.95396 0.62188 8.00250 0.22770 2.77329 1.49% 2.28% +17 38 0.12289 41.07015 0.62536 8.52428 0.25176 2.87969 1.99% 5.60% +17 39 0.09728 49.30663 0.61363 9.22843 0.28909 3.08084 2.59% 7.88% +17 40 0.64689 11.40728 0.35311 3.34494 0.00000 0.00000 3.46% 7.54% +17 41 0.62773 11.80972 0.37227 3.44600 0.00000 0.00000 2.91% 7.52% +17 42 0.60821 12.26676 0.39179 3.55024 0.00000 0.00000 2.54% 7.85% +17 43 0.57924 12.94846 0.42076 3.69153 0.00000 0.00000 2.54% 7.35% +17 44 0.56492 13.39503 0.43508 3.75560 0.00000 0.00000 2.60% 6.80% +17 45 0.56104 13.56722 0.43896 3.78204 0.00000 0.00000 2.29% 6.44% +17 46 0.57188 13.37580 0.42812 3.73930 0.00000 0.00000 1.73% 4.29% +17 47 0.57755 13.38984 0.42245 3.70659 0.00000 0.00000 1.73% 3.44% +17 48 0.10398 44.96073 0.54158 10.44157 0.35444 3.46533 1.56% 2.46% +17 49 0.11330 42.57030 0.54690 10.19704 0.33980 3.39609 1.78% 4.47% +17 50 0.13294 37.99001 0.54622 9.78086 0.32083 3.30824 1.93% 5.64% +17 51 0.10684 45.93130 0.57493 10.17260 0.31823 3.25271 1.90% 7.08% +17 52 0.07069 66.21074 0.59680 10.99611 0.33251 3.28000 3.17% 6.44% +17 53 0.07384 64.59074 0.60471 10.87317 0.32146 3.21443 3.12% 7.01% +17 54 0.19399 30.35170 0.56488 8.50569 0.24113 2.85446 1.69% 3.23% +17 55 0.15940 38.42011 0.62678 8.30050 0.21383 2.80235 2.13% 4.38% +17 56 0.15112 40.23117 0.62150 8.55725 0.22738 2.92123 2.83% 7.24% +17 57 0.14833 39.84475 0.58551 9.10796 0.26616 2.97348 2.40% 7.39% +17 58 0.20367 32.26398 0.60402 7.74837 0.19231 2.88055 1.52% 1.58% +17 59 0.22877 29.43962 0.59161 7.43546 0.17962 2.88029 1.31% 1.26% +17 60 0.25223 27.22525 0.58273 7.14573 0.16503 2.86104 1.25% 1.34% +17 61 0.26755 26.01662 0.57800 6.96957 0.15445 2.85017 1.37% 1.65% +17 62 0.27113 25.86093 0.57742 6.94532 0.15145 2.87236 1.44% 2.25% +17 63 0.28377 25.00418 0.57321 6.81424 0.14302 2.86376 1.62% 2.67% +17 64 0.17477 34.61446 0.58502 8.50329 0.24021 3.40619 1.31% 1.36% +17 65 0.31423 23.06327 0.56310 6.50111 0.12267 2.81392 2.03% 3.26% +17 66 0.32875 22.27819 0.55911 6.34660 0.11214 2.77726 2.19% 3.38% +17 67 0.33154 22.21962 0.55913 6.32064 0.10933 2.77984 2.26% 3.52% +17 68 0.31549 23.35995 0.56733 6.48628 0.11718 2.83340 2.11% 3.38% +17 69 0.27453 26.68176 0.59217 6.90361 0.13330 2.89108 1.84% 2.77% +17 70 0.25384 27.16980 0.61723 7.15184 0.12893 2.77671 1.25% 2.02% +17 71 0.18320 35.40045 0.60371 8.26494 0.21308 3.28959 1.59% 5.94% +17 72 0.14851 45.10611 0.58963 9.18469 0.26186 3.54078 2.41% 6.11% +17 73 0.12971 50.11579 0.58129 9.74664 0.28900 3.65963 2.51% 6.24% +17 74 0.11432 55.21817 0.57279 10.28024 0.31289 3.76096 2.52% 5.94% +17 75 0.11536 54.51318 0.56608 10.36205 0.31857 3.79111 1.99% 5.98% +17 76 0.10560 58.65207 0.56348 10.70876 0.33091 3.83682 2.12% 5.73% +17 77 0.10045 61.61678 0.56582 10.87645 0.33373 3.83504 2.09% 5.01% +17 78 0.12515 52.17222 0.58027 10.03578 0.29458 3.63892 1.33% 4.32% +17 79 0.13604 48.92902 0.58558 9.74971 0.27838 3.53775 1.03% 4.35% +17 80 0.16926 38.94693 0.58470 9.05216 0.24604 3.37522 1.06% 2.53% +17 81 0.17054 39.00308 0.59511 8.95144 0.23435 3.29123 1.43% 4.00% +17 82 0.15566 42.54880 0.61313 9.14681 0.23120 3.21449 1.81% 6.24% +17 83 0.15290 43.21912 0.62018 9.17999 0.22693 3.17169 1.86% 6.83% +17 84 0.14963 44.33618 0.62899 9.19840 0.22138 3.11530 1.97% 7.43% +17 85 0.13593 48.40340 0.64137 9.41602 0.22271 3.09018 2.48% 7.25% +17 86 0.18259 38.59164 0.64079 8.46520 0.17661 2.80254 1.61% 3.54% +17 87 0.19987 36.08082 0.64063 8.15616 0.15949 2.67092 1.32% 2.41% +17 88 0.16410 42.79688 0.65769 8.71570 0.17821 2.78450 2.19% 6.09% +17 89 0.14496 44.26043 0.66493 9.04082 0.19011 2.86196 2.55% 7.54% +17 90 0.12333 50.94991 0.67054 9.48937 0.20613 2.95433 3.11% 8.08% +17 91 0.14981 42.35405 0.60296 9.51716 0.24723 3.41801 2.54% 4.93% +17 92 0.15562 44.31000 0.58541 9.60815 0.25897 3.51704 2.18% 3.51% +18 18 0.56797 11.10258 0.32043 3.96037 0.11160 2.00663 2.48% 2.51% +18 19 0.33728 14.84022 0.43914 6.26658 0.22357 2.44385 2.13% 2.05% +18 20 0.19496 19.78869 0.53452 7.62525 0.27052 2.68016 1.85% 1.85% +18 21 0.17496 21.16836 0.52120 8.08919 0.30384 2.91948 1.73% 1.84% +18 22 0.18926 21.00155 0.48914 8.07938 0.32160 3.10560 1.76% 1.82% +18 23 0.25111 18.88613 0.43707 7.35129 0.31183 3.20550 1.75% 2.05% +18 24 0.25279 19.48031 0.43163 7.25117 0.31558 3.32593 1.92% 2.44% +18 25 0.32414 17.46639 0.43933 5.95900 0.23653 3.24312 2.14% 2.76% +18 26 0.36371 16.72396 0.54880 5.01478 0.08749 2.71232 2.09% 3.62% +18 27 0.36406 17.00933 0.55428 4.98199 0.08166 2.78793 1.95% 3.51% +18 28 0.34411 17.89974 0.47425 5.44186 0.18164 3.33621 1.86% 3.15% +18 29 0.31965 18.85498 0.50479 5.72156 0.17556 3.12436 1.97% 2.87% +18 30 0.29252 20.60459 0.58186 5.76542 0.12562 2.68063 2.05% 2.49% +18 31 0.24576 23.35100 0.58755 6.39997 0.16669 2.78859 2.08% 3.15% +18 32 0.18640 28.32032 0.58527 7.38383 0.22833 2.99361 2.38% 3.43% +18 33 0.13807 35.01628 0.58679 8.35074 0.27514 3.13137 2.65% 4.17% +18 34 0.09996 44.34779 0.59049 9.24977 0.30955 3.22546 2.99% 4.94% +18 35 0.16281 32.36551 0.61138 7.80816 0.22581 2.82845 1.58% 1.87% +18 36 0.22821 25.66791 0.62678 6.70510 0.14501 2.32781 1.32% 1.50% +18 37 0.18946 29.84624 0.64035 7.23185 0.17019 2.45778 1.17% 1.50% +18 38 0.16506 33.59125 0.64228 7.64648 0.19266 2.58200 1.43% 2.40% +18 39 0.13429 38.70531 0.63023 8.35404 0.23548 2.83071 1.63% 2.62% +18 40 0.11543 43.33417 0.61656 8.88373 0.26800 3.01155 1.41% 3.02% +18 41 0.09988 48.21359 0.60010 9.45958 0.30002 3.17478 1.38% 2.84% +18 42 0.09076 51.27384 0.58272 9.95323 0.32652 3.31532 1.25% 2.78% +18 43 0.07670 58.08643 0.56684 10.58058 0.35646 3.46496 1.24% 2.06% +18 44 0.06429 66.21153 0.55884 11.15412 0.37688 3.55378 1.21% 2.12% +18 45 0.05263 77.80061 0.55418 11.71487 0.39319 3.62063 1.29% 2.25% +18 46 0.05117 79.60218 0.55591 11.83468 0.39292 3.61619 1.24% 2.38% +18 47 0.12894 37.44550 0.53944 9.83810 0.33161 3.38308 1.39% 1.40% +18 48 0.43752 16.44833 0.38723 5.64613 0.17525 2.83829 1.43% 1.37% +18 49 0.37906 18.33621 0.42856 6.27472 0.19238 2.84387 1.54% 1.77% +18 50 0.30024 21.52342 0.47819 7.21002 0.22157 2.90995 1.74% 2.41% +18 51 0.16902 32.42406 0.56587 8.91217 0.26511 3.01745 1.68% 2.75% +18 52 0.12954 40.34115 0.59362 9.53986 0.27683 3.04310 1.95% 3.69% +18 53 0.22498 26.90841 0.55187 8.06319 0.22314 2.79217 1.35% 1.35% +18 54 0.36489 19.50445 0.49037 6.29966 0.14474 2.36671 1.01% 0.92% +18 55 0.22979 28.80807 0.61543 7.20213 0.15478 2.48014 1.01% 0.98% +18 56 0.22092 29.92892 0.61583 7.37577 0.16324 2.58716 1.26% 1.56% +18 57 0.20628 31.05238 0.58042 8.03037 0.21330 2.72615 1.13% 1.66% +18 58 0.33546 21.46856 0.56359 6.12228 0.10096 2.33084 1.53% 1.65% +18 59 0.37279 19.72774 0.54730 5.76425 0.07991 2.22468 1.74% 1.73% +18 60 0.38562 19.27575 0.54627 5.62829 0.06811 2.16147 1.74% 1.82% +18 61 0.40042 18.68810 0.54101 5.50719 0.05857 2.09907 1.82% 1.93% +18 62 0.41334 18.19663 0.53573 5.41270 0.05093 2.04169 1.99% 2.15% +18 63 0.42498 17.74872 0.53089 5.33130 0.04413 1.98050 2.13% 2.35% +18 64 0.36547 19.38870 0.53581 6.04892 0.09872 2.67167 1.95% 2.28% +18 65 0.42671 17.84387 0.53501 5.32282 0.03828 1.93938 2.53% 2.79% +18 66 0.41566 18.33593 0.54388 5.41363 0.04046 1.99139 2.50% 2.77% +18 67 0.39578 19.25019 0.55770 5.57605 0.04652 2.09066 2.25% 2.48% +18 68 0.37259 20.36839 0.57007 5.79626 0.05734 2.22524 2.23% 2.25% +18 69 0.28675 26.18914 0.62004 6.58861 0.09321 2.51658 1.35% 1.40% +18 70 0.26213 26.85706 0.63604 6.92972 0.10183 2.52162 0.88% 1.25% +18 71 0.22970 29.85815 0.61882 7.40731 0.15149 2.93086 0.80% 1.19% +18 72 0.21067 34.54670 0.61057 7.82426 0.17876 3.12653 0.86% 2.01% +18 73 0.19502 36.81431 0.60081 8.20445 0.20417 3.26821 0.89% 2.15% +18 74 0.18207 38.85470 0.58985 8.57109 0.22807 3.39287 0.87% 2.00% +18 75 0.16969 41.04928 0.58067 8.93528 0.24964 3.49666 0.84% 1.64% +18 76 0.15815 43.35650 0.57503 9.27340 0.26682 3.57066 0.82% 1.57% +18 77 0.15636 43.63718 0.57160 9.38747 0.27204 3.58263 0.78% 1.86% +18 78 0.15325 44.68390 0.58428 9.36849 0.26247 3.49630 0.91% 2.55% +18 79 0.19296 37.12511 0.59024 8.51376 0.21680 3.24237 0.83% 1.06% +18 80 0.26404 27.22751 0.56663 7.51038 0.16934 2.98174 1.15% 1.18% +18 81 0.26339 27.43457 0.57772 7.45708 0.15889 2.88714 1.17% 1.19% +18 82 0.20177 34.74917 0.61697 8.23564 0.18126 2.92742 1.18% 1.86% +18 83 0.18512 37.61734 0.62756 8.49356 0.18731 2.93935 1.37% 2.45% +18 84 0.16578 41.32406 0.63991 8.79560 0.19431 2.95047 1.72% 3.24% +18 85 0.20639 34.72229 0.63284 8.10529 0.16077 2.72788 1.03% 1.29% +18 86 0.26593 28.12195 0.61232 7.29605 0.12175 2.42688 0.78% 0.86% +18 87 0.24525 30.38005 0.62848 7.51068 0.12628 2.43132 0.92% 0.86% +18 88 0.21940 33.57792 0.64282 7.84995 0.13778 2.52049 0.77% 1.77% +18 89 0.19426 34.83071 0.65299 8.23215 0.15275 2.62670 0.98% 1.66% +18 90 0.17443 38.15157 0.66103 8.55886 0.16454 2.70367 1.11% 1.76% +18 91 0.31342 23.37883 0.53194 7.21318 0.15464 2.98416 1.41% 2.22% +18 92 0.33297 23.29607 0.51445 7.01573 0.15258 3.03829 1.72% 3.19% +19 19 0.31511 15.60216 0.46266 6.39359 0.22223 2.48044 1.79% 1.78% +19 20 0.32885 15.66057 0.45062 6.25290 0.22053 2.56513 1.70% 1.55% +19 21 0.25742 18.08488 0.46761 7.14326 0.27498 2.89316 1.68% 1.76% +19 22 0.21934 20.17129 0.46813 7.68864 0.31254 3.15139 1.72% 2.01% +19 23 0.22086 20.75311 0.44961 7.71987 0.32953 3.33107 1.78% 2.36% +19 24 0.23000 20.76373 0.41724 7.75173 0.35276 3.51227 2.10% 3.00% +19 25 0.30582 18.31404 0.40304 6.36289 0.29113 3.50235 2.18% 3.86% +19 26 0.29517 18.79959 0.32635 6.99685 0.37848 3.82270 2.08% 3.18% +19 27 0.17692 23.77638 0.32249 10.12360 0.50059 4.15151 1.89% 2.58% +19 28 0.27854 19.91527 0.32290 7.38645 0.39856 3.91575 1.95% 3.30% +19 29 0.29917 19.68519 0.46737 6.20222 0.23346 3.35702 1.96% 2.75% +19 30 0.29462 20.55955 0.60178 5.70513 0.10360 2.50266 1.79% 1.74% +19 31 0.23534 24.21232 0.59830 6.53409 0.16636 2.77997 1.88% 2.10% +19 32 0.17522 29.45845 0.59293 7.57391 0.23185 3.01801 2.19% 2.82% +19 33 0.11786 38.45593 0.59051 8.79887 0.29163 3.21644 2.74% 4.08% +19 34 0.12186 38.59797 0.60459 8.65805 0.27354 3.10676 2.38% 2.64% +19 35 0.17524 30.72673 0.62006 7.57598 0.20471 2.74816 1.46% 1.98% +19 36 0.20044 28.44108 0.63880 7.07911 0.16076 2.44765 1.18% 1.45% +19 37 0.17896 31.32032 0.64726 7.39440 0.17378 2.50444 1.26% 1.59% +19 38 0.17563 31.73700 0.63814 7.55897 0.18623 2.57979 1.08% 1.21% +19 39 0.14316 36.90492 0.62386 8.29752 0.23298 2.85430 1.27% 1.91% +19 40 0.11830 42.01648 0.60659 8.99095 0.27511 3.07925 1.23% 2.84% +19 41 0.09234 50.37172 0.59148 9.82147 0.31618 3.27485 1.44% 3.46% +19 42 0.07394 59.59551 0.57465 10.60748 0.35141 3.44547 1.39% 3.80% +19 43 0.05265 79.62928 0.55553 11.62977 0.39183 3.62940 1.55% 3.98% +19 44 0.04340 95.90744 0.54780 12.19688 0.40880 3.70240 1.50% 5.53% +19 45 0.56154 13.86546 0.43846 3.80883 0.00000 0.00000 1.98% 6.55% +19 46 0.58388 13.37189 0.41612 3.71570 0.00000 0.00000 1.60% 3.20% +19 47 0.11921 39.72786 0.54237 10.13492 0.33842 3.43101 1.39% 1.38% +19 48 0.49427 15.28160 0.40689 4.83840 0.09885 2.48443 1.21% 1.11% +19 49 0.41122 17.39936 0.42095 5.92217 0.16783 2.74721 1.32% 1.30% +19 50 0.29483 21.81836 0.48709 7.29852 0.21808 2.89954 1.50% 1.86% +19 51 0.15914 33.87792 0.57521 9.09267 0.26565 3.03444 1.62% 2.47% +19 52 0.16995 32.70329 0.57779 8.89059 0.25226 2.95888 1.54% 2.17% +19 53 0.25922 24.40705 0.53789 7.63620 0.20288 2.71596 1.12% 1.46% +19 54 0.34407 20.38903 0.50491 6.55630 0.15101 2.41795 0.97% 0.95% +19 55 0.26430 25.73709 0.59793 6.84483 0.13777 2.41119 0.97% 0.90% +19 56 0.25694 26.43892 0.59708 6.99147 0.14598 2.52963 1.07% 1.12% +19 57 0.20389 31.19233 0.58269 8.11924 0.21342 2.74575 0.98% 1.83% +19 58 0.34854 20.98123 0.55673 6.01837 0.09474 2.33912 1.52% 1.51% +19 59 0.37023 20.06130 0.54964 5.79760 0.08013 2.28730 1.74% 1.68% +19 60 0.38643 19.43557 0.54545 5.64063 0.06812 2.22922 1.85% 1.77% +19 61 0.39631 19.08429 0.54327 5.55493 0.06042 2.19398 1.96% 1.96% +19 62 0.40114 18.91953 0.54293 5.52308 0.05593 2.18203 2.17% 2.19% +19 63 0.40910 18.60873 0.54059 5.46766 0.05031 2.14662 2.30% 2.41% +19 64 0.35910 19.85573 0.52971 6.17625 0.11119 2.83203 1.99% 2.48% +19 65 0.37903 19.95817 0.56162 5.73796 0.05935 2.29879 2.05% 2.03% +19 66 0.35493 21.25282 0.57670 5.95123 0.06837 2.40664 1.77% 1.70% +19 67 0.33032 22.76496 0.58898 6.19769 0.08070 2.52638 1.70% 1.60% +19 68 0.29295 25.51585 0.60627 6.59734 0.10078 2.67103 1.61% 1.55% +19 69 0.25179 29.61050 0.63271 7.02067 0.11550 2.72327 1.06% 1.07% +19 70 0.29794 24.14408 0.61630 6.59546 0.08575 2.42563 1.31% 1.51% +19 71 0.23204 29.81275 0.61736 7.41077 0.15059 2.95524 0.66% 1.11% +19 72 0.21148 34.46881 0.60467 7.88667 0.18384 3.18909 0.71% 1.96% +19 73 0.18883 37.80397 0.59367 8.41214 0.21750 3.36973 0.93% 2.63% +19 74 0.17512 40.06237 0.58090 8.82421 0.24399 3.50379 0.86% 3.24% +19 75 0.15412 44.34074 0.57041 9.41870 0.27548 3.64431 0.97% 3.71% +19 76 0.13116 50.30246 0.56306 10.11555 0.30578 3.76269 1.20% 4.05% +19 77 0.11121 57.45704 0.56106 10.75286 0.32773 3.83608 1.57% 5.06% +19 78 0.14406 47.53572 0.58189 9.66368 0.27405 3.56593 1.30% 4.11% +19 79 0.19290 37.63943 0.58827 8.57533 0.21882 3.27241 0.90% 1.71% +19 80 0.31026 23.97147 0.54366 7.01106 0.14608 2.87315 1.29% 2.09% +19 81 0.28440 25.97529 0.56878 7.23800 0.14683 2.83107 1.15% 1.13% +19 82 0.21088 33.75844 0.61572 8.12079 0.17340 2.89449 0.99% 1.30% +19 83 0.19019 36.81047 0.62736 8.43454 0.18245 2.93047 1.24% 2.02% +19 84 0.18930 37.22999 0.63439 8.41453 0.17631 2.86806 1.29% 2.17% +19 85 0.21936 33.17534 0.63066 7.92329 0.14998 2.67617 0.85% 1.30% +19 86 0.26848 28.02255 0.61280 7.27990 0.11872 2.42504 0.75% 0.73% +19 87 0.24936 30.13960 0.62869 7.46948 0.12195 2.41717 0.93% 1.17% +19 88 0.22954 32.29940 0.63528 7.77800 0.13518 2.52821 0.59% 0.68% +19 89 0.20082 33.80415 0.64821 8.19585 0.15096 2.63774 0.76% 1.69% +19 90 0.17018 38.70571 0.66206 8.67436 0.16776 2.74277 1.10% 2.38% +19 91 0.32258 22.72519 0.51313 7.25740 0.16429 3.09200 1.49% 2.95% +19 92 0.35300 22.02940 0.48345 6.98795 0.16355 3.16036 1.98% 3.57% +20 20 0.33687 15.36893 0.42437 6.34159 0.23876 2.71421 1.65% 1.51% +20 21 0.15327 23.39985 0.50954 8.60301 0.33719 3.17011 1.72% 2.20% +20 22 0.14346 24.76009 0.47960 9.05837 0.37694 3.44464 1.83% 2.91% +20 23 0.16232 23.68009 0.42724 9.17927 0.41044 3.66904 1.87% 4.06% +20 24 0.10625 28.37586 0.41822 10.83475 0.47553 3.94325 2.28% 4.74% +20 25 0.06962 32.70613 0.40000 12.44128 0.53039 4.18822 1.89% 4.92% +20 26 0.41335 15.77020 0.58665 4.40445 0.00000 0.00000 1.66% 4.52% +20 27 0.41737 15.68936 0.58263 4.41782 0.00000 0.00000 1.79% 5.10% +20 28 0.09172 32.83396 0.38089 12.07391 0.52739 4.26844 2.16% 3.88% +20 29 0.26501 21.31269 0.45692 6.80812 0.27806 3.50614 2.00% 2.98% +20 30 0.28251 21.16501 0.60097 5.89571 0.11652 2.60201 1.71% 1.69% +20 31 0.21345 25.79644 0.59527 6.90923 0.19127 2.92697 1.99% 2.43% +20 32 0.15013 32.41631 0.58869 8.09864 0.26118 3.17448 2.46% 4.13% +20 33 0.11856 38.14930 0.59108 8.80232 0.29036 3.25387 2.65% 5.16% +20 34 0.11954 38.66512 0.60618 8.71446 0.27428 3.15413 2.26% 3.98% +20 35 0.14078 35.45451 0.62651 8.16654 0.23271 2.92090 1.85% 4.53% +20 36 0.17556 31.11447 0.64421 7.46478 0.18023 2.60517 1.43% 2.16% +20 37 0.17725 31.15960 0.63929 7.52673 0.18346 2.60889 1.16% 1.35% +20 38 0.16233 33.27346 0.62987 7.91837 0.20780 2.73223 1.09% 1.07% +20 39 0.11785 41.78292 0.61531 8.97877 0.26684 3.03956 1.49% 3.81% +20 40 0.08646 52.82827 0.59605 9.94784 0.31749 3.29299 1.66% 5.09% +20 41 0.61968 12.26741 0.38032 3.54014 0.00000 0.00000 2.57% 6.01% +20 42 0.58446 13.13567 0.41554 3.70893 0.00000 0.00000 2.54% 7.20% +20 43 0.55152 14.02889 0.44848 3.86714 0.00000 0.00000 2.49% 8.49% +20 44 0.52167 15.14925 0.47833 3.98150 0.00000 0.00000 3.38% 10.24% +20 45 0.53274 14.89145 0.46726 3.94524 0.00000 0.00000 2.82% 9.00% +20 46 0.56640 13.95829 0.43360 3.81309 0.00000 0.00000 1.81% 5.38% +20 47 0.09506 48.40586 0.55600 10.66988 0.34894 3.48938 1.18% 1.14% +20 48 0.49195 15.38420 0.40022 4.95058 0.10783 2.54697 1.15% 1.19% +20 49 0.35278 19.27776 0.44649 6.68272 0.20073 2.89174 1.34% 1.36% +20 50 0.21256 27.51667 0.53929 8.34112 0.24815 3.03747 1.76% 2.60% +20 51 0.12618 40.53167 0.59327 9.67958 0.28055 3.12337 1.93% 3.59% +20 52 0.15960 34.26983 0.58406 9.08672 0.25633 3.00855 1.48% 3.17% +20 53 0.21219 28.27855 0.56715 8.25225 0.22066 2.82851 1.35% 3.45% +20 54 0.31158 21.96423 0.52401 6.94661 0.16442 2.52378 1.01% 1.17% +20 55 0.27830 24.66211 0.57986 6.80368 0.14184 2.49459 1.06% 1.01% +20 56 0.24740 27.25162 0.59145 7.21147 0.16115 2.67896 1.20% 1.56% +20 57 0.15646 37.57782 0.59700 9.01414 0.24654 2.92848 1.37% 3.22% +20 58 0.36662 20.15223 0.53680 5.93674 0.09658 2.44101 1.71% 1.95% +20 59 0.39748 18.92537 0.52452 5.63748 0.07800 2.37364 1.96% 1.88% +20 60 0.41878 18.18418 0.51867 5.43095 0.06255 2.29269 2.17% 2.02% +20 61 0.42322 18.05527 0.51874 5.40110 0.05805 2.29431 2.28% 2.16% +20 62 0.41353 18.42438 0.52413 5.50886 0.06234 2.37893 2.26% 2.13% +20 63 0.39205 19.30812 0.53549 5.71796 0.07246 2.50662 2.12% 2.01% +20 64 0.22452 28.80532 0.55057 7.96720 0.22490 3.47814 1.34% 2.38% +20 65 0.32067 23.21065 0.57133 6.41227 0.10801 2.82059 1.61% 1.94% +20 66 0.29667 25.01158 0.58449 6.65974 0.11884 2.89883 1.39% 1.57% +20 67 0.27060 27.26151 0.59697 6.95981 0.13243 2.97550 1.44% 1.59% +20 68 0.24475 30.00362 0.61421 7.24539 0.14104 2.99526 1.28% 1.25% +20 69 0.23916 31.05640 0.63670 7.19633 0.12414 2.81988 0.99% 0.94% +20 70 0.36175 20.24559 0.57804 6.05366 0.06021 2.19884 1.63% 2.08% +20 71 0.19808 34.23014 0.61204 8.04524 0.18988 3.20553 0.96% 2.13% +20 72 0.18321 38.72475 0.59024 8.55849 0.22655 3.44416 0.94% 3.74% +20 73 0.15268 44.58630 0.57680 9.35558 0.27053 3.65026 1.42% 5.14% +20 74 0.12191 53.01407 0.56303 10.31298 0.31506 3.83916 2.00% 5.91% +20 75 0.10745 58.20732 0.54939 10.95607 0.34316 3.95314 1.94% 7.54% +20 76 0.08039 73.73162 0.54019 12.07554 0.37942 4.08402 2.68% 7.98% +20 77 0.09283 66.03512 0.54929 11.54191 0.35788 3.98466 2.09% 7.35% +20 78 0.12268 54.04956 0.57926 10.30104 0.29807 3.67602 1.62% 5.96% +20 79 0.16850 42.34849 0.59777 9.03786 0.23372 3.33732 1.06% 2.74% +20 80 0.30376 24.51910 0.54948 7.08750 0.14677 2.89412 1.21% 2.31% +20 81 0.26219 28.05261 0.58420 7.48637 0.15362 2.88777 1.03% 0.96% +20 82 0.18749 37.24437 0.62444 8.51632 0.18807 2.98934 1.42% 2.31% +20 83 0.17690 39.38928 0.63243 8.67102 0.19066 3.00401 1.66% 3.89% +20 84 0.18418 38.24151 0.63676 8.51233 0.17906 2.91512 1.40% 3.21% +20 85 0.21077 34.46787 0.63418 8.06638 0.15506 2.74210 1.02% 3.63% +20 86 0.26020 28.93925 0.61765 7.39139 0.12214 2.48439 0.78% 0.84% +20 87 0.26299 28.71048 0.61674 7.37851 0.12027 2.43948 0.81% 0.89% +20 88 0.21468 34.32789 0.63986 8.02461 0.14547 2.63267 0.65% 1.25% +20 89 0.17020 38.65817 0.65985 8.69294 0.16994 2.78801 1.24% 2.88% +20 90 0.14793 43.27963 0.66667 9.11137 0.18540 2.88198 1.43% 4.98% +20 91 0.21561 30.66487 0.55349 8.78236 0.23090 3.45683 1.27% 1.68% +20 92 0.19082 36.25981 0.54949 9.33340 0.25969 3.63023 1.69% 2.86% +21 21 0.55752 11.94763 0.44248 3.60605 0.00000 0.00000 2.36% 4.30% +21 22 0.04526 39.06137 0.47334 11.93724 0.48140 3.87144 2.04% 6.30% +21 23 0.45860 14.24827 0.54140 4.15280 0.00000 0.00000 2.24% 7.64% +21 24 0.40027 16.59446 0.59973 4.39387 0.00000 0.00000 2.64% 8.84% +21 25 0.36345 18.15109 0.63655 4.59016 0.00000 0.00000 2.52% 9.85% +21 26 0.36318 18.14532 0.63682 4.63495 0.00000 0.00000 2.43% 11.02% +21 27 0.37069 17.89156 0.62931 4.63076 0.00000 0.00000 2.07% 9.40% +21 28 0.05634 39.83452 0.38949 13.45283 0.55417 4.39689 2.04% 6.29% +21 29 0.22834 23.12357 0.42522 7.71332 0.34644 3.75304 1.91% 4.24% +21 30 0.24445 23.29203 0.57019 6.57261 0.18536 3.04512 1.79% 1.85% +21 31 0.17717 29.01585 0.57500 7.65880 0.24783 3.23008 2.30% 3.59% +21 32 0.12570 35.87845 0.56999 8.79772 0.30431 3.40384 2.81% 6.37% +21 33 0.11047 39.51070 0.57859 9.13451 0.31094 3.39981 2.65% 6.63% +21 34 0.09026 46.22747 0.59279 9.55187 0.31695 3.38716 2.94% 5.47% +21 35 0.11695 39.90828 0.61558 8.77195 0.26747 3.14452 2.33% 6.31% +21 36 0.15444 33.58426 0.63279 7.95557 0.21276 2.84714 1.47% 2.31% +21 37 0.14652 35.01469 0.62752 8.20062 0.22596 2.90086 1.35% 1.76% +21 38 0.13140 37.86035 0.61318 8.68819 0.25542 3.04618 1.31% 2.87% +21 39 0.08140 53.85064 0.59357 10.15176 0.32503 3.36390 2.06% 5.79% +21 40 0.60455 12.59060 0.39545 3.64353 0.00000 0.00000 2.86% 8.11% +21 41 0.56818 13.56701 0.43182 3.80176 0.00000 0.00000 3.10% 10.61% +21 42 0.53379 14.64285 0.46621 3.95777 0.00000 0.00000 3.67% 13.39% +21 43 0.48274 16.50858 0.51726 4.17647 0.00000 0.00000 4.67% 13.72% +21 44 0.48363 16.65062 0.51637 4.17162 0.00000 0.00000 4.80% 14.77% +21 45 0.50821 15.79740 0.49179 4.08415 0.00000 0.00000 3.71% 13.41% +21 46 0.02541 168.66926 0.53414 13.68916 0.44044 3.88599 2.07% 7.90% +21 47 0.06898 63.09007 0.56157 11.44549 0.36945 3.60143 1.07% 1.84% +21 48 0.42028 17.11551 0.37898 6.10814 0.20074 3.00614 1.22% 1.11% +21 49 0.27246 23.07363 0.48599 7.71476 0.24155 3.09940 1.45% 2.25% +21 50 0.15671 34.74291 0.56515 9.24827 0.27814 3.20756 2.06% 4.37% +21 51 0.10715 46.69491 0.59525 10.16895 0.29760 3.24538 2.04% 4.63% +21 52 0.13515 38.95555 0.58962 9.61196 0.27523 3.14367 1.65% 5.14% +21 53 0.16467 34.10543 0.58577 9.05106 0.24956 3.01194 1.68% 4.92% +21 54 0.24604 25.99259 0.55124 7.85796 0.20272 2.77102 1.01% 1.52% +21 55 0.24140 27.48472 0.57614 7.44527 0.18246 2.80411 1.27% 1.72% +21 56 0.20715 30.90655 0.57919 8.02901 0.21366 3.03854 1.58% 3.40% +21 57 0.11317 47.17590 0.59473 10.14486 0.29210 3.18648 1.61% 6.58% +21 58 0.29365 24.12574 0.53212 6.97306 0.17423 3.03547 1.67% 1.58% +21 59 0.31785 22.69044 0.50788 6.77873 0.17427 3.13017 1.98% 2.10% +21 60 0.33200 21.96385 0.49529 6.66135 0.17271 3.19492 2.16% 2.27% +21 61 0.29430 24.22885 0.50424 7.17139 0.20146 3.35693 1.93% 2.15% +21 62 0.25522 27.26921 0.51869 7.70532 0.22609 3.48652 1.57% 1.78% +21 63 0.22696 30.17153 0.53179 8.09951 0.24125 3.57309 1.23% 1.30% +21 64 0.09498 57.18340 0.54703 10.89246 0.35799 4.05607 1.66% 3.85% +21 65 0.20538 33.39477 0.55151 8.34223 0.24311 3.62100 0.85% 1.12% +21 66 0.20375 34.01335 0.56445 8.28120 0.23180 3.57248 0.93% 1.06% +21 67 0.20193 34.65295 0.57678 8.23278 0.22130 3.52512 1.09% 1.11% +21 68 0.20279 35.13054 0.60038 8.05199 0.19683 3.37904 0.95% 1.08% +21 69 0.22992 32.11111 0.62314 7.46029 0.14694 3.05308 0.93% 0.90% +21 70 0.34120 21.37100 0.58242 6.29252 0.07638 2.48594 1.64% 1.82% +21 71 0.15996 40.03263 0.59426 8.93082 0.24578 3.56633 1.29% 4.70% +21 72 0.11657 54.65160 0.56521 10.41353 0.31822 3.88790 2.33% 6.24% +21 73 0.09660 62.96948 0.54762 11.29682 0.35578 4.04596 2.71% 8.05% +21 74 0.08459 69.63499 0.53259 11.99429 0.38282 4.15557 2.68% 11.27% +21 75 0.07325 77.99055 0.52110 12.66986 0.40566 4.24455 3.15% 12.19% +21 76 0.56849 14.83386 0.43151 4.30924 0.00000 0.00000 3.59% 12.13% +21 77 0.07601 77.57865 0.53648 12.38254 0.38752 4.14252 2.56% 10.50% +21 78 0.09527 66.37464 0.56758 11.28570 0.33714 3.88150 2.26% 6.98% +21 79 0.14973 46.60028 0.58930 9.56583 0.26097 3.51634 1.06% 2.28% +21 80 0.25677 28.28881 0.56805 7.69921 0.17518 3.09374 0.95% 1.22% +21 81 0.24056 30.21518 0.59032 7.81368 0.16912 3.02764 0.99% 1.88% +21 82 0.16810 40.50713 0.62409 8.93544 0.20781 3.14593 1.75% 3.82% +21 83 0.15995 42.58312 0.63229 9.04567 0.20776 3.14524 2.12% 4.36% +21 84 0.17461 40.03071 0.63418 8.75333 0.19121 3.03889 1.74% 4.75% +21 85 0.18712 38.14233 0.63846 8.49029 0.17442 2.91357 1.69% 4.64% +21 86 0.22831 32.50412 0.62786 7.86475 0.14383 2.68982 0.79% 1.32% +21 87 0.23311 31.93923 0.62520 7.82981 0.14169 2.64930 0.74% 0.78% +21 88 0.17651 40.39136 0.64581 8.72644 0.17768 2.88911 1.14% 3.57% +21 89 0.14288 44.04387 0.65732 9.31639 0.19980 3.02100 1.68% 5.99% +21 90 0.10963 54.62420 0.66493 10.03324 0.22544 3.16249 2.70% 7.61% +21 91 0.07795 67.65621 0.58417 11.88263 0.33788 3.95960 1.35% 4.17% +21 92 0.06304 89.23778 0.56183 12.96439 0.37514 4.14047 2.36% 4.35% +22 22 0.43571 14.99367 0.56429 4.21956 0.00000 0.00000 2.46% 8.56% +22 23 0.38566 17.08083 0.61434 4.46216 0.00000 0.00000 2.73% 11.20% +22 24 0.34791 19.20601 0.65209 4.63950 0.00000 0.00000 3.79% 12.46% +22 25 0.31810 21.01280 0.68190 4.80936 0.00000 0.00000 3.92% 13.82% +22 26 0.32228 20.76198 0.67772 4.83183 0.00000 0.00000 3.31% 12.03% +22 27 0.36935 17.87683 0.63065 4.68577 0.00000 0.00000 2.19% 10.66% +22 28 0.03965 45.54496 0.39211 14.29147 0.56824 4.47890 2.15% 6.64% +22 29 0.20351 24.43032 0.40235 8.50597 0.39413 3.92601 1.87% 3.88% +22 30 0.23208 24.05409 0.55074 6.88999 0.21717 3.24284 1.75% 1.83% +22 31 0.16879 29.65466 0.55793 7.97023 0.27329 3.39132 2.32% 4.15% +22 32 0.11412 37.85483 0.55597 9.22458 0.32991 3.55850 2.86% 6.21% +22 33 0.09836 42.03315 0.56582 9.58810 0.33582 3.55379 2.86% 6.97% +22 34 0.10051 42.57613 0.58233 9.43112 0.31716 3.45823 2.58% 7.95% +22 35 0.09218 46.31438 0.60018 9.53198 0.30764 3.37020 2.78% 6.04% +22 36 0.14359 34.89887 0.61733 8.32577 0.23908 3.04380 1.37% 2.20% +22 37 0.13668 36.11175 0.60772 8.60308 0.25561 3.11625 1.27% 2.37% +22 38 0.11647 40.03824 0.59018 9.26810 0.29335 3.29439 1.32% 3.69% +22 39 0.06209 62.18615 0.56502 11.12335 0.37289 3.63599 2.28% 6.82% +22 40 0.55750 13.71013 0.44250 3.90732 0.00000 0.00000 3.10% 10.06% +22 41 0.51289 15.16977 0.48711 4.09495 0.00000 0.00000 3.83% 13.22% +22 42 0.45746 17.57347 0.54254 4.31692 0.00000 0.00000 5.69% 13.56% +22 43 0.46730 17.17153 0.53270 4.29065 0.00000 0.00000 5.60% 17.56% +22 44 0.44877 18.30213 0.55123 4.35480 0.00000 0.00000 5.80% 14.87% +22 45 0.49276 16.46331 0.50724 4.18267 0.00000 0.00000 4.20% 12.98% +22 46 0.54471 14.74833 0.45529 3.97375 0.00000 0.00000 2.43% 8.17% +22 47 0.06417 66.10219 0.55661 11.74020 0.37922 3.68147 1.02% 1.78% +22 48 0.39033 18.08457 0.38644 6.53406 0.22323 3.14151 1.23% 1.14% +22 49 0.23019 25.98867 0.50388 8.36027 0.26593 3.24350 1.56% 2.44% +22 50 0.12362 41.63744 0.57400 9.96095 0.30239 3.35398 2.44% 4.66% +22 51 0.08773 55.03244 0.59468 10.75695 0.31759 3.37013 2.21% 4.88% +22 52 0.11014 46.25399 0.59273 10.23118 0.29713 3.28232 2.04% 5.82% +22 53 0.14508 37.68995 0.58669 9.51448 0.26822 3.14475 1.60% 5.86% +22 54 0.20489 29.74565 0.56426 8.54347 0.23085 2.95573 1.00% 1.79% +22 55 0.22686 28.74586 0.55959 7.86143 0.21355 3.04122 1.30% 2.53% +22 56 0.17864 34.08607 0.55807 8.81358 0.26329 3.34244 1.88% 4.40% +22 57 0.06948 67.86127 0.58983 11.57436 0.34069 3.43825 2.52% 7.14% +22 58 0.23721 27.98356 0.50098 8.18968 0.26181 3.51946 1.74% 1.98% +22 59 0.21231 30.13312 0.48622 8.84194 0.30147 3.73294 1.64% 1.67% +22 60 0.17429 34.80129 0.49344 9.63538 0.33227 3.88437 1.34% 1.44% +22 61 0.14626 39.81983 0.50336 10.22760 0.35039 3.98234 1.10% 1.41% +22 62 0.13894 41.88460 0.50672 10.37567 0.35434 4.03105 1.08% 1.92% +22 63 0.13803 42.75671 0.51076 10.33537 0.35121 4.05149 1.07% 2.73% +22 64 0.55944 14.18481 0.44056 4.39395 0.00000 0.00000 2.84% 6.85% +22 65 0.15228 41.16212 0.52262 9.81060 0.32510 4.00448 0.97% 1.84% +22 66 0.16832 38.88055 0.53606 9.29353 0.29561 3.90279 1.14% 1.43% +22 67 0.18341 37.07358 0.55472 8.80627 0.26187 3.76435 1.01% 1.20% +22 68 0.20324 34.79257 0.57859 8.24259 0.21817 3.55397 0.94% 1.15% +22 69 0.23889 30.92909 0.60401 7.48202 0.15710 3.19462 1.04% 1.10% +22 70 0.34156 21.47388 0.57513 6.34328 0.08332 2.64816 1.64% 1.56% +22 71 0.11535 50.66374 0.57178 10.21182 0.31287 3.91518 2.11% 5.41% +22 72 0.10471 57.91740 0.53254 11.24554 0.36275 4.13696 2.01% 8.79% +22 73 0.08286 69.39090 0.51847 12.29333 0.39867 4.27463 2.80% 12.35% +22 74 0.05247 102.82227 0.50178 14.02774 0.44575 4.44344 3.88% 13.13% +22 75 0.04529 119.76300 0.49825 14.55759 0.45646 4.47282 4.17% 14.44% +22 76 0.55116 15.41204 0.44884 4.42232 0.00000 0.00000 3.90% 13.90% +22 77 0.58202 14.52586 0.41798 4.28234 0.00000 0.00000 3.10% 10.78% +22 78 0.08747 71.57018 0.55920 11.65676 0.35333 4.00149 2.27% 6.64% +22 79 0.15267 45.88418 0.58030 9.58780 0.26702 3.60713 0.85% 1.72% +22 80 0.25338 28.50062 0.56607 7.78610 0.18055 3.17633 0.94% 0.98% +22 81 0.23234 30.97649 0.58796 7.99708 0.17970 3.13821 1.09% 2.19% +22 82 0.16974 39.96333 0.61688 8.98753 0.21338 3.23630 1.77% 4.65% +22 83 0.16180 41.81247 0.62396 9.11447 0.21425 3.22953 1.93% 5.10% +22 84 0.16232 42.13324 0.63064 9.06395 0.20704 3.17250 2.16% 5.42% +22 85 0.18080 38.98611 0.63241 8.70190 0.18679 3.03656 1.61% 5.11% +22 86 0.21678 33.78778 0.62517 8.12369 0.15804 2.83731 0.81% 2.15% +22 87 0.21395 34.21133 0.62381 8.22237 0.16224 2.83831 0.76% 1.33% +22 88 0.16287 42.72343 0.63812 9.11499 0.19902 3.06829 1.49% 5.06% +22 89 0.11587 51.19623 0.65271 10.01423 0.23142 3.24606 2.73% 6.58% +22 90 0.10909 53.68679 0.64827 10.26926 0.24264 3.31712 2.81% 10.23% +22 91 0.58749 15.00754 0.41251 4.29327 0.00000 0.00000 3.39% 8.77% +22 92 0.57032 15.68889 0.42968 4.38972 0.00000 0.00000 4.19% 12.09% +23 23 0.33281 19.86877 0.66719 4.70575 0.00000 0.00000 4.31% 13.05% +23 24 0.30507 22.14338 0.69493 4.85128 0.00000 0.00000 4.76% 14.44% +23 25 0.29103 23.21726 0.70897 4.95610 0.00000 0.00000 4.59% 14.93% +23 26 0.32309 20.72619 0.67691 4.86795 0.00000 0.00000 3.16% 13.11% +23 27 0.37376 17.68964 0.62624 4.70505 0.00000 0.00000 2.27% 11.23% +23 28 0.03632 46.64746 0.39147 14.56691 0.57221 4.52426 2.18% 6.70% +23 29 0.19099 25.23838 0.39440 8.93514 0.41461 4.01894 1.80% 3.89% +23 30 0.22584 24.48967 0.53797 7.08929 0.23619 3.37051 1.73% 1.96% +23 31 0.15304 31.30351 0.54282 8.42954 0.30414 3.55790 2.48% 4.33% +23 32 0.10548 39.37547 0.54505 9.57648 0.34948 3.68412 2.92% 6.23% +23 33 0.08716 45.10874 0.55444 10.04066 0.35840 3.69155 3.03% 7.10% +23 34 0.08218 47.81199 0.56860 10.09826 0.34922 3.62900 2.80% 8.27% +23 35 0.09104 45.65613 0.58465 9.77172 0.32431 3.49393 2.36% 6.08% +23 36 0.13276 36.22105 0.59878 8.75345 0.26846 3.23565 1.26% 2.05% +23 37 0.12966 36.67208 0.58549 9.00878 0.28485 3.30937 1.17% 2.89% +23 38 0.08885 47.09102 0.57017 10.22962 0.34097 3.54542 1.65% 4.03% +23 39 0.57548 13.16538 0.42452 3.87754 0.00000 0.00000 2.53% 8.46% +23 40 0.51378 15.04009 0.48622 4.12574 0.00000 0.00000 3.62% 12.05% +23 41 0.48176 16.27648 0.51824 4.26781 0.00000 0.00000 4.62% 14.94% +23 42 0.47257 16.76492 0.52743 4.32411 0.00000 0.00000 5.63% 19.94% +23 43 0.46686 17.11725 0.53314 4.35424 0.00000 0.00000 5.70% 20.07% +23 44 0.44940 18.27621 0.55060 4.40405 0.00000 0.00000 5.45% 14.48% +23 45 0.49367 16.45583 0.50633 4.23028 0.00000 0.00000 3.93% 13.23% +23 46 0.54263 14.84016 0.45737 4.02390 0.00000 0.00000 2.39% 8.29% +23 47 0.06650 63.00630 0.55110 11.80507 0.38240 3.73434 0.95% 1.68% +23 48 0.34442 19.76467 0.40946 7.12167 0.24612 3.26304 1.20% 1.14% +23 49 0.20248 28.65727 0.51546 8.81421 0.28206 3.35169 1.76% 2.89% +23 50 0.13418 39.01688 0.56065 9.89980 0.30517 3.41751 2.23% 5.23% +23 51 0.07784 60.31113 0.58967 11.17314 0.33249 3.47333 2.47% 5.47% +23 52 0.08715 55.65764 0.59371 10.90618 0.31913 3.41059 2.26% 5.71% +23 53 0.11376 45.42729 0.59187 10.26969 0.29436 3.29551 1.73% 5.81% +23 54 0.17151 33.89672 0.57043 9.21987 0.25806 3.12301 0.95% 2.18% +23 55 0.21122 30.20979 0.53975 8.36132 0.24903 3.27178 1.32% 3.16% +23 56 0.15998 36.54163 0.53472 9.51906 0.30530 3.57987 1.48% 5.28% +23 57 0.61815 13.61792 0.38185 3.63799 0.00000 0.00000 3.04% 8.35% +23 58 0.13789 40.17774 0.50043 10.55406 0.36168 3.94115 1.42% 2.61% +23 59 0.09889 50.54303 0.50005 11.78228 0.40105 4.12817 1.24% 3.28% +23 60 0.08020 59.43341 0.50035 12.45519 0.41945 4.23072 1.61% 4.02% +23 61 0.07618 62.53448 0.49906 12.63208 0.42476 4.28579 1.76% 4.96% +23 62 0.08072 60.85339 0.49809 12.46001 0.42118 4.30804 1.77% 5.32% +23 63 0.09179 56.39247 0.49887 12.01853 0.40934 4.29883 1.61% 4.50% +23 64 0.53513 14.89065 0.46487 4.52751 0.00000 0.00000 3.13% 8.67% +23 65 0.13625 44.15033 0.50886 10.43663 0.35489 4.15585 1.11% 2.45% +23 66 0.15236 41.49651 0.52166 9.85989 0.32598 4.06026 1.12% 1.66% +23 67 0.17641 37.89146 0.53797 9.13796 0.28562 3.90866 0.93% 0.97% +23 68 0.20842 33.91172 0.56002 8.31740 0.23156 3.67222 0.96% 1.20% +23 69 0.24079 30.66220 0.58879 7.57676 0.17042 3.33158 1.14% 1.36% +23 70 0.33763 21.79634 0.56803 6.44058 0.09434 2.83041 1.65% 1.56% +23 71 0.10933 51.78022 0.54697 10.70213 0.34370 4.09071 1.57% 7.54% +23 72 0.08114 68.71557 0.50600 12.56379 0.41286 4.36932 2.47% 10.54% +23 73 0.52617 16.05589 0.47383 4.57971 0.00000 0.00000 3.80% 12.36% +23 74 0.50812 16.90210 0.49188 4.64277 0.00000 0.00000 4.74% 14.38% +23 75 0.51514 16.72567 0.48486 4.60827 0.00000 0.00000 4.58% 13.09% +23 76 0.54691 15.60159 0.45309 4.47165 0.00000 0.00000 3.75% 14.11% +23 77 0.57822 14.69441 0.42178 4.32955 0.00000 0.00000 3.24% 10.25% +23 78 0.08857 71.14462 0.55554 11.72525 0.35589 4.05465 2.23% 6.08% +23 79 0.15596 45.26002 0.57690 9.57221 0.26713 3.65530 0.80% 1.61% +23 80 0.24607 29.31235 0.56724 7.91820 0.18669 3.25268 0.96% 0.92% +23 81 0.22740 31.64186 0.58624 8.11264 0.18636 3.22099 1.40% 2.92% +23 82 0.17186 39.30108 0.61117 9.01267 0.21697 3.30764 1.96% 5.71% +23 83 0.16687 40.46085 0.61637 9.10561 0.21675 3.29309 1.86% 5.93% +23 84 0.15899 42.35889 0.62504 9.22007 0.21597 3.26362 1.89% 5.70% +23 85 0.16455 41.57016 0.62984 9.09135 0.20561 3.18339 1.85% 5.07% +23 86 0.20307 35.34208 0.62152 8.43887 0.17541 2.99289 1.00% 2.44% +23 87 0.19989 35.74791 0.61759 8.58286 0.18252 3.00925 0.84% 1.84% +23 88 0.14263 46.97803 0.63259 9.65099 0.22478 3.25544 2.14% 5.70% +23 89 0.11926 48.79877 0.63709 10.14191 0.24364 3.36469 2.49% 8.73% +23 90 0.07902 68.60991 0.64216 11.19831 0.27882 3.53675 3.81% 10.81% +23 91 0.55304 16.16473 0.44696 4.46822 0.00000 0.00000 4.94% 13.86% +23 92 0.54302 16.69314 0.45698 4.53523 0.00000 0.00000 5.31% 15.33% +24 24 0.29876 22.51740 0.70124 4.90547 0.00000 0.00000 4.95% 16.95% +24 25 0.30496 22.05674 0.69504 4.93394 0.00000 0.00000 3.84% 15.64% +24 26 0.33920 19.69892 0.66080 4.83518 0.00000 0.00000 3.00% 13.61% +24 27 0.37119 18.02155 0.62881 4.73191 0.00000 0.00000 2.33% 10.95% +24 28 0.04528 42.53696 0.38874 14.22748 0.56599 4.53264 2.10% 6.73% +24 29 0.18689 25.59951 0.39573 9.05095 0.41738 4.05946 1.77% 3.81% +24 30 0.21258 25.43335 0.52639 7.40592 0.26103 3.50257 1.77% 2.06% +24 31 0.13551 33.45018 0.53282 8.92446 0.33167 3.69781 2.57% 4.66% +24 32 0.09323 41.98459 0.53698 10.02408 0.36979 3.79943 2.95% 6.36% +24 33 0.59744 11.98653 0.40256 3.86975 0.00000 0.00000 3.52% 7.14% +24 34 0.60513 11.99799 0.39487 3.81931 0.00000 0.00000 3.19% 7.87% +24 35 0.08907 45.11232 0.56693 10.08625 0.34401 3.61625 1.87% 6.47% +24 36 0.13120 35.62464 0.57465 9.07464 0.29415 3.39911 1.12% 2.22% +24 37 0.11230 39.38726 0.56438 9.68668 0.32333 3.51579 1.28% 2.93% +24 38 0.08146 48.30507 0.54728 10.80191 0.37126 3.71514 1.41% 5.72% +24 39 0.53975 14.19271 0.46025 4.05359 0.00000 0.00000 2.83% 10.93% +24 40 0.46521 17.02071 0.53479 4.33855 0.00000 0.00000 4.96% 13.28% +24 41 0.47808 16.47490 0.52192 4.31755 0.00000 0.00000 5.36% 18.92% +24 42 0.47026 16.97005 0.52974 4.35836 0.00000 0.00000 5.76% 18.54% +24 43 0.47594 16.85604 0.52406 4.33706 0.00000 0.00000 5.40% 18.48% +24 44 0.00529 999.99537 0.45315 17.80417 0.54157 4.38562 5.53% 14.34% +24 45 0.49679 16.44541 0.50321 4.23575 0.00000 0.00000 4.20% 12.93% +24 46 0.02555 159.22404 0.52605 14.04958 0.44840 4.02728 2.31% 7.51% +24 47 0.07668 56.18354 0.54446 11.61922 0.37886 3.75887 0.95% 2.16% +24 48 0.29069 22.34731 0.44134 7.79749 0.26797 3.37000 1.23% 1.37% +24 49 0.19541 29.65099 0.51632 8.97160 0.28826 3.41516 1.81% 3.79% +24 50 0.14152 37.52844 0.55116 9.87196 0.30731 3.46684 2.05% 6.46% +24 51 0.08971 52.99045 0.57918 11.02063 0.33111 3.50690 1.80% 6.88% +24 52 0.08214 57.67013 0.58717 11.20813 0.33069 3.49436 1.84% 6.70% +24 53 0.08527 56.53733 0.59274 11.11584 0.32199 3.44366 1.92% 5.55% +24 54 0.13779 39.56002 0.57330 10.02881 0.28891 3.29410 1.04% 2.34% +24 55 0.18747 32.50174 0.51711 9.14458 0.29542 3.50982 1.31% 3.30% +24 56 0.09907 50.98495 0.52934 11.32850 0.37159 3.86931 1.84% 5.56% +24 57 0.59032 14.48357 0.40968 3.78365 0.00000 0.00000 3.39% 10.37% +24 58 0.06881 66.31156 0.50388 12.89107 0.42731 4.20835 1.58% 5.18% +24 59 0.53005 15.54994 0.46995 4.38851 0.00000 0.00000 2.74% 6.76% +24 60 0.52551 15.68558 0.47449 4.44257 0.00000 0.00000 2.90% 7.28% +24 61 0.52774 15.56822 0.47226 4.47024 0.00000 0.00000 2.86% 6.94% +24 62 0.53724 15.19783 0.46276 4.46906 0.00000 0.00000 2.58% 5.84% +24 63 0.07730 63.55452 0.49358 12.71517 0.42911 4.39612 1.83% 4.71% +24 64 0.52095 15.38452 0.47905 4.60856 0.00000 0.00000 3.48% 9.87% +24 65 0.12165 47.60865 0.50384 10.97558 0.37451 4.25058 1.20% 2.71% +24 66 0.14662 42.41346 0.51245 10.15173 0.34093 4.14518 1.06% 1.51% +24 67 0.17268 38.31933 0.52525 9.37486 0.30207 4.00617 0.94% 1.08% +24 68 0.20361 34.40885 0.54603 8.54566 0.25036 3.79019 1.06% 1.41% +24 69 0.23415 31.30219 0.57386 7.80600 0.19199 3.49053 1.15% 1.42% +24 70 0.34341 21.51920 0.55163 6.47004 0.10495 2.99949 1.66% 1.57% +24 71 0.07233 74.88433 0.52950 12.20258 0.39817 4.31737 2.13% 8.27% +24 72 0.52700 15.99431 0.47300 4.59582 0.00000 0.00000 3.51% 10.81% +24 73 0.50056 17.19857 0.49944 4.69071 0.00000 0.00000 4.70% 12.84% +24 74 0.49847 17.39322 0.50153 4.69390 0.00000 0.00000 5.10% 13.56% +24 75 0.52084 16.53701 0.47916 4.60262 0.00000 0.00000 4.48% 13.91% +24 76 0.55118 15.49422 0.44882 4.47847 0.00000 0.00000 3.81% 13.72% +24 77 0.06864 84.57363 0.52572 13.01082 0.40564 4.31365 2.91% 11.24% +24 78 0.09437 67.31759 0.55342 11.61158 0.35221 4.06630 2.05% 5.71% +24 79 0.16334 43.78771 0.57132 9.49199 0.26535 3.67843 0.83% 2.23% +24 80 0.23428 31.75623 0.57248 8.08769 0.19324 3.32140 1.12% 1.30% +24 81 0.22306 33.55798 0.58814 8.18254 0.18880 3.27442 1.49% 3.74% +24 82 0.15204 44.97547 0.61476 9.42803 0.23320 3.41443 2.18% 5.74% +24 83 0.14832 44.54176 0.61898 9.50039 0.23270 3.40337 1.95% 5.83% +24 84 0.15347 43.10481 0.61996 9.41958 0.22656 3.35546 1.61% 6.51% +24 85 0.14640 44.99085 0.62728 9.54271 0.22633 3.33017 2.14% 4.85% +24 86 0.19536 36.02592 0.61321 8.69612 0.19143 3.13307 1.06% 2.95% +24 87 0.18113 37.98820 0.61125 9.06255 0.20763 3.18691 0.95% 1.81% +24 88 0.14124 46.43962 0.61839 9.87465 0.24037 3.38365 1.88% 7.28% +24 89 0.08452 62.88842 0.63476 11.12887 0.28072 3.57663 3.25% 9.75% +24 90 0.68499 12.91503 0.31501 3.72549 0.00000 0.00000 4.55% 11.72% +24 91 0.53887 16.73720 0.46113 4.55185 0.00000 0.00000 5.93% 18.54% +24 92 0.52669 17.42780 0.47331 4.62368 0.00000 0.00000 6.25% 18.08% +25 25 0.31429 21.19098 0.68571 4.90381 0.00000 0.00000 3.74% 15.09% +25 26 0.34191 19.56864 0.65809 4.83074 0.00000 0.00000 3.24% 13.55% +25 27 0.36960 18.14071 0.63040 4.74828 0.00000 0.00000 2.42% 9.72% +25 28 0.05314 39.46216 0.37975 14.08849 0.56710 4.55708 1.85% 5.20% +25 29 0.20671 24.14555 0.36625 8.91908 0.42704 4.11532 1.57% 2.97% +25 30 0.21532 25.03047 0.50817 7.50324 0.27651 3.59759 1.58% 1.76% +25 31 0.12408 34.72926 0.51945 9.35003 0.35647 3.81611 2.23% 4.25% +25 32 0.07573 46.90122 0.52674 10.68012 0.39753 3.92452 2.94% 6.63% +25 33 0.06853 50.77849 0.53522 10.89563 0.39625 3.90176 2.73% 8.61% +25 34 0.57890 12.58732 0.42110 3.94920 0.00000 0.00000 2.90% 7.14% +25 35 0.07981 47.21125 0.54813 10.60768 0.37206 3.76259 1.57% 5.75% +25 36 0.13879 33.46977 0.54736 9.21233 0.31385 3.53636 0.98% 1.88% +25 37 0.10789 39.39503 0.53921 10.12311 0.35290 3.68797 1.34% 2.74% +25 38 0.05553 61.01228 0.52909 11.95606 0.41538 3.92425 1.44% 5.78% +25 39 0.49703 15.54774 0.50297 4.25742 0.00000 0.00000 3.02% 9.77% +25 40 0.46845 16.69159 0.53155 4.38015 0.00000 0.00000 4.24% 13.79% +25 41 0.46741 16.76957 0.53259 4.40533 0.00000 0.00000 4.59% 16.54% +25 42 0.47137 16.74548 0.52863 4.40373 0.00000 0.00000 4.32% 15.75% +25 43 0.46623 17.13135 0.53377 4.42456 0.00000 0.00000 4.18% 14.70% +25 44 0.46453 17.45046 0.53547 4.42204 0.00000 0.00000 4.35% 12.68% +25 45 0.50458 15.91308 0.49542 4.27194 0.00000 0.00000 2.97% 10.55% +25 46 0.04358 89.49239 0.52097 13.18230 0.43545 4.04766 1.38% 5.13% +25 47 0.15070 34.51957 0.49746 10.11778 0.35184 3.73536 1.31% 2.24% +25 48 0.28976 22.68096 0.44174 7.75566 0.26850 3.41312 1.28% 1.69% +25 49 0.18615 30.65826 0.51052 9.23015 0.30333 3.50629 1.96% 4.36% +25 50 0.14181 37.20995 0.53707 10.04737 0.32112 3.55363 2.04% 6.27% +25 51 0.08304 55.51167 0.56594 11.43974 0.35102 3.61192 1.63% 6.14% +25 52 0.08683 53.71279 0.56524 11.42771 0.34793 3.59041 1.41% 7.18% +25 53 0.08045 57.63919 0.57158 11.62135 0.34797 3.57731 1.99% 4.96% +25 54 0.17828 32.21022 0.51756 9.78170 0.30416 3.40650 1.11% 2.76% +25 55 0.19155 31.34663 0.47551 9.53515 0.33295 3.71060 1.37% 3.38% +25 56 0.06374 69.34650 0.51164 12.94493 0.42463 4.09134 1.57% 6.20% +25 57 0.55331 15.64088 0.44669 3.94753 0.00000 0.00000 3.71% 10.07% +25 58 0.51373 16.10881 0.48627 4.42850 0.00000 0.00000 2.52% 7.06% +25 59 0.51302 16.08652 0.48698 4.47253 0.00000 0.00000 2.68% 8.10% +25 60 0.51413 16.00498 0.48587 4.50567 0.00000 0.00000 2.53% 7.65% +25 61 0.51573 15.92879 0.48427 4.53247 0.00000 0.00000 2.37% 5.72% +25 62 0.05601 82.39280 0.48623 13.76645 0.45776 4.48293 1.73% 4.78% +25 63 0.07639 64.71353 0.48811 12.81759 0.43550 4.43599 1.30% 3.88% +25 64 0.03072 167.90435 0.48074 14.88088 0.48854 4.67086 3.31% 9.29% +25 65 0.13338 44.36406 0.48875 10.80574 0.37787 4.28839 0.99% 1.63% +25 66 0.17135 37.63239 0.49004 9.75195 0.33861 4.17140 1.24% 1.50% +25 67 0.20646 33.27284 0.49897 8.86247 0.29456 4.02170 1.47% 1.61% +25 68 0.22586 31.46644 0.51967 8.32101 0.25447 3.85365 1.52% 1.71% +25 69 0.25026 29.40962 0.54833 7.70397 0.20140 3.59218 1.44% 1.75% +25 70 0.35610 20.60026 0.52956 6.41890 0.11433 3.15467 1.76% 1.69% +25 71 0.05635 91.43799 0.51194 13.00149 0.43171 4.47018 1.92% 8.76% +25 72 0.49816 17.02414 0.50184 4.72783 0.00000 0.00000 3.66% 10.84% +25 73 0.48952 17.49946 0.51048 4.76245 0.00000 0.00000 4.17% 11.71% +25 74 0.50369 16.96247 0.49631 4.70962 0.00000 0.00000 3.94% 11.99% +25 75 0.52506 16.19113 0.47494 4.62591 0.00000 0.00000 3.57% 12.66% +25 76 0.06478 86.56068 0.50188 13.54111 0.43334 4.47883 2.98% 12.60% +25 77 0.08185 73.14876 0.52063 12.49515 0.39752 4.32963 2.28% 8.58% +25 78 0.11682 56.86484 0.54572 10.93788 0.33746 4.06721 1.32% 4.01% +25 79 0.18680 39.52345 0.56393 9.00655 0.24928 3.67152 1.04% 2.00% +25 80 0.23333 32.32406 0.57852 8.02681 0.18816 3.34568 1.27% 1.82% +25 81 0.21787 34.44554 0.58644 8.26166 0.19569 3.35032 1.64% 4.20% +25 82 0.15945 45.22494 0.60810 9.25811 0.23245 3.46697 2.21% 5.55% +25 83 0.14777 47.91330 0.61111 9.55136 0.24111 3.48884 1.87% 5.82% +25 84 0.14869 47.03116 0.61285 9.53655 0.23846 3.45768 1.58% 6.08% +25 85 0.16201 42.41188 0.61264 9.25362 0.22535 3.37787 1.32% 5.89% +25 86 0.18423 37.70938 0.61006 8.83463 0.20571 3.26053 1.30% 3.20% +25 87 0.18389 37.55604 0.59689 9.02722 0.21921 3.30952 1.23% 2.49% +25 88 0.13074 49.69017 0.61015 10.09458 0.25911 3.51427 1.97% 7.00% +25 89 0.07201 72.24704 0.62253 11.53569 0.30546 3.72279 3.59% 8.83% +25 90 0.67545 12.90898 0.32455 3.79813 0.00000 0.00000 3.97% 11.06% +25 91 0.52273 17.08745 0.47727 4.62346 0.00000 0.00000 5.82% 18.10% +25 92 0.51236 17.81619 0.48764 4.68412 0.00000 0.00000 5.91% 16.70% +26 26 0.34794 19.25771 0.65206 4.81918 0.00000 0.00000 2.90% 12.45% +26 27 0.38391 17.42504 0.61609 4.72011 0.00000 0.00000 2.18% 8.16% +26 28 0.08643 32.82184 0.36489 12.95971 0.54868 4.52491 2.12% 4.67% +26 29 0.17294 26.55631 0.39500 9.49317 0.43206 4.13372 1.75% 3.07% +26 30 0.18795 26.91824 0.49503 8.16465 0.31702 3.74366 1.63% 1.86% +26 31 0.10398 38.11503 0.51555 9.96444 0.38046 3.91512 2.31% 4.55% +26 32 0.07276 47.48183 0.52327 10.88345 0.40397 3.97224 2.66% 7.03% +26 33 0.56370 12.81240 0.43630 4.05055 0.00000 0.00000 2.93% 7.39% +26 34 0.55757 13.15276 0.44243 4.05773 0.00000 0.00000 2.66% 6.38% +26 35 0.07304 48.09753 0.52967 11.14376 0.39729 3.89177 1.35% 4.72% +26 36 0.14977 31.16113 0.51602 9.36386 0.33420 3.66686 0.98% 1.88% +26 37 0.10152 39.80030 0.51814 10.64730 0.38034 3.83210 1.04% 3.23% +26 38 0.03170 89.75292 0.51222 13.34283 0.45609 4.10515 1.60% 5.03% +26 39 0.01017 285.95280 0.47577 15.71650 0.51406 4.33408 3.05% 10.64% +26 40 0.47281 16.55081 0.52719 4.39739 0.00000 0.00000 3.43% 12.68% +26 41 0.47304 16.63870 0.52696 4.40994 0.00000 0.00000 3.37% 13.01% +26 42 0.47703 16.62509 0.52297 4.40780 0.00000 0.00000 3.36% 14.86% +26 43 0.45799 17.63940 0.54201 4.47887 0.00000 0.00000 4.18% 11.13% +26 44 0.48398 16.61439 0.51602 4.38476 0.00000 0.00000 3.45% 10.75% +26 45 0.50988 15.74243 0.49012 4.28560 0.00000 0.00000 2.61% 7.89% +26 46 0.07046 58.31625 0.51375 12.28200 0.41579 4.01874 1.42% 5.20% +26 47 0.16532 32.75688 0.49278 9.84425 0.34189 3.73255 1.58% 2.91% +26 48 0.20870 28.63941 0.49921 8.83915 0.29209 3.51161 1.28% 2.01% +26 49 0.17137 32.84586 0.51577 9.55648 0.31285 3.56913 1.77% 4.85% +26 50 0.12288 41.21883 0.54113 10.54631 0.33599 3.63796 2.01% 6.24% +26 51 0.06965 63.18597 0.56423 11.96279 0.36612 3.70149 1.70% 6.41% +26 52 0.07259 61.25838 0.56249 11.98036 0.36492 3.69148 1.43% 6.29% +26 53 0.09726 48.71432 0.55226 11.43417 0.35047 3.63301 1.16% 5.78% +26 54 0.15576 35.21690 0.51851 10.36139 0.32573 3.53437 1.12% 2.69% +26 55 0.10937 45.14593 0.50282 11.51134 0.38782 3.92980 1.17% 3.26% +26 56 0.53484 15.49499 0.46516 4.25555 0.00000 0.00000 2.04% 6.88% +26 57 0.55344 15.61457 0.44656 3.97915 0.00000 0.00000 3.01% 11.09% +26 58 0.50981 16.33901 0.49019 4.46375 0.00000 0.00000 2.64% 7.63% +26 59 0.50992 16.29242 0.49008 4.50156 0.00000 0.00000 2.51% 6.46% +26 60 0.04022 109.37263 0.48569 14.67090 0.47409 4.49089 2.03% 5.67% +26 61 0.05341 85.20198 0.48738 13.93243 0.45920 4.47322 1.64% 4.88% +26 62 0.07062 68.48940 0.48819 13.11983 0.44119 4.44303 1.26% 3.53% +26 63 0.09338 55.99437 0.48677 12.23071 0.41985 4.39966 0.97% 2.61% +26 64 0.51514 15.59882 0.48486 4.66657 0.00000 0.00000 2.95% 8.59% +26 65 0.16038 38.92304 0.47852 10.21809 0.36110 4.25323 1.24% 1.75% +26 66 0.20062 33.45372 0.47555 9.25313 0.32383 4.14618 1.56% 1.75% +26 67 0.22030 31.55876 0.48654 8.73378 0.29316 4.03929 1.61% 1.75% +26 68 0.22757 31.17683 0.50525 8.44410 0.26718 3.92801 1.41% 1.50% +26 69 0.24753 29.54593 0.52785 7.92518 0.22461 3.73204 1.33% 1.49% +26 70 0.35460 20.78839 0.50643 6.57081 0.13898 3.37739 1.66% 1.57% +26 71 0.05561 90.63601 0.50648 13.21517 0.43791 4.50946 1.91% 8.99% +26 72 0.50464 16.80112 0.49536 4.72334 0.00000 0.00000 3.13% 10.40% +26 73 0.51042 16.63515 0.48958 4.70587 0.00000 0.00000 3.29% 12.15% +26 74 0.52268 16.22855 0.47732 4.66146 0.00000 0.00000 3.15% 10.95% +26 75 0.06166 86.98839 0.49107 13.92124 0.44727 4.56416 2.75% 11.55% +26 76 0.06614 84.16366 0.50215 13.51673 0.43171 4.49746 2.70% 9.51% +26 77 0.09951 61.81404 0.51779 11.91652 0.38270 4.31005 1.73% 7.05% +26 78 0.13856 49.33896 0.54097 10.40781 0.32047 4.03845 1.28% 3.69% +26 79 0.19414 38.30196 0.56209 8.89980 0.24377 3.67986 1.24% 2.46% +26 80 0.23547 32.11556 0.57479 8.04692 0.18974 3.38952 1.37% 2.51% +26 81 0.20723 35.96714 0.58538 8.50551 0.20739 3.44133 1.78% 4.36% +26 82 0.15756 45.39731 0.60124 9.42720 0.24121 3.54529 2.25% 5.43% +26 83 0.14492 48.47442 0.60220 9.76931 0.25288 3.58212 1.94% 5.34% +26 84 0.14569 48.20357 0.60185 9.79194 0.25246 3.56459 1.67% 5.67% +26 85 0.15773 45.19825 0.60168 9.53057 0.24058 3.49514 1.40% 5.70% +26 86 0.17958 40.46791 0.60141 9.05371 0.21901 3.37565 1.15% 3.46% +26 87 0.15754 44.29251 0.60037 9.58346 0.24209 3.45843 1.13% 2.97% +26 88 0.10471 59.69377 0.61038 10.80184 0.28491 3.66596 2.27% 6.90% +26 89 0.08216 63.56022 0.61720 11.30127 0.30065 3.74169 2.64% 9.60% +26 90 0.07785 65.95111 0.61509 11.51658 0.30706 3.77241 2.80% 10.45% +26 91 0.53519 16.58500 0.46481 4.59452 0.00000 0.00000 5.15% 15.31% +26 92 0.52700 17.19233 0.47300 4.64495 0.00000 0.00000 5.04% 15.02% +27 27 0.04023 37.56216 0.38158 14.74964 0.57819 4.61512 1.96% 6.21% +27 28 0.13159 29.14704 0.37433 10.96192 0.49408 4.37336 2.30% 5.49% +27 29 0.14121 29.87948 0.43367 9.87003 0.42512 4.10741 2.00% 3.80% +27 30 0.14671 30.63455 0.49311 9.14777 0.36018 3.87374 1.72% 2.22% +27 31 0.07675 44.88653 0.51699 10.81753 0.40626 4.00256 2.58% 5.15% +27 32 0.05231 56.62912 0.51660 11.77857 0.43109 4.07267 2.84% 7.09% +27 33 0.54537 13.36137 0.45463 4.13464 0.00000 0.00000 2.78% 7.03% +27 34 0.54951 13.39397 0.45049 4.11567 0.00000 0.00000 2.13% 6.05% +27 35 0.06455 49.98170 0.51507 11.73383 0.42037 4.00358 1.20% 4.19% +27 36 0.13049 32.95931 0.50004 10.11100 0.36947 3.82326 1.18% 1.77% +27 37 0.06846 49.67145 0.51110 11.87701 0.42044 4.00145 1.18% 2.83% +27 38 0.53555 14.27250 0.46445 4.15280 0.00000 0.00000 1.70% 5.32% +27 39 0.50287 15.41584 0.49713 4.29703 0.00000 0.00000 2.10% 8.68% +27 40 0.48549 16.14923 0.51451 4.37040 0.00000 0.00000 2.69% 9.49% +27 41 0.48611 16.22494 0.51389 4.38053 0.00000 0.00000 2.81% 10.03% +27 42 0.01237 245.75651 0.47690 15.87235 0.51073 4.38573 2.85% 10.01% +27 43 0.49168 16.21042 0.50832 4.38282 0.00000 0.00000 2.83% 9.76% +27 44 0.51077 15.58531 0.48923 4.31568 0.00000 0.00000 2.35% 9.43% +27 45 0.03949 85.55317 0.50509 13.74298 0.45542 4.19725 2.06% 7.03% +27 46 0.09065 47.30133 0.50887 11.73544 0.40049 3.98786 1.94% 5.05% +27 47 0.16045 33.49032 0.50133 9.91186 0.33822 3.73697 1.81% 3.54% +27 48 0.18163 31.76878 0.51401 9.31007 0.30436 3.57674 1.56% 2.89% +27 49 0.14147 37.65638 0.53095 10.16841 0.32759 3.64459 1.73% 4.75% +27 50 0.10504 46.83279 0.54517 11.05753 0.34979 3.71469 2.14% 6.33% +27 51 0.05980 72.36500 0.56242 12.39850 0.37778 3.77773 1.89% 6.26% +27 52 0.06212 69.37514 0.56074 12.42315 0.37714 3.77205 1.48% 5.96% +27 53 0.08004 56.33507 0.55382 11.99243 0.36614 3.72855 1.12% 5.74% +27 54 0.09883 49.20580 0.54751 11.57924 0.35366 3.66631 1.03% 2.66% +27 55 0.05747 72.16603 0.51401 13.32082 0.42852 4.09251 1.09% 3.34% +27 56 0.53366 15.61563 0.46634 4.27615 0.00000 0.00000 1.99% 6.94% +27 57 0.55806 15.46954 0.44194 3.98414 0.00000 0.00000 2.32% 8.23% +27 58 0.04700 89.99098 0.49662 14.12969 0.45638 4.36435 1.66% 4.99% +27 59 0.05671 77.77010 0.49458 13.69881 0.44871 4.37591 1.37% 4.59% +27 60 0.07021 66.65044 0.49269 13.13006 0.43710 4.37137 1.13% 3.43% +27 61 0.08760 57.24623 0.49020 12.46779 0.42220 4.35416 0.92% 2.63% +27 62 0.10953 49.36563 0.48592 11.74047 0.40455 4.32596 0.89% 2.03% +27 63 0.13660 42.83630 0.48050 10.94003 0.38290 4.28342 1.06% 1.70% +27 64 0.05023 100.47012 0.50142 13.46985 0.44836 4.55693 1.95% 7.86% +27 65 0.20142 33.17447 0.46855 9.35407 0.33003 4.15920 1.54% 1.67% +27 66 0.22963 30.39726 0.47037 8.72014 0.30000 4.07147 1.61% 1.71% +27 67 0.23570 30.03175 0.48135 8.51481 0.28295 4.01020 1.51% 1.58% +27 68 0.23698 30.17485 0.49473 8.39362 0.26829 3.94703 1.32% 1.37% +27 69 0.24651 29.58837 0.51053 8.10560 0.24296 3.83243 1.29% 1.32% +27 70 0.35734 20.70355 0.47294 6.73906 0.16971 3.59122 1.57% 1.51% +27 71 0.06341 78.90459 0.50806 12.93479 0.42854 4.48413 1.91% 7.84% +27 72 0.06744 75.53771 0.47969 13.82043 0.45287 4.59897 1.94% 9.81% +27 73 0.06963 75.13321 0.48358 13.66676 0.44679 4.58208 2.18% 10.07% +27 74 0.07557 71.86328 0.48893 13.31686 0.43550 4.54436 2.12% 10.32% +27 75 0.07227 75.99465 0.49607 13.36204 0.43165 4.52536 2.33% 8.27% +27 76 0.08999 65.12641 0.50507 12.48631 0.40493 4.42646 1.95% 7.61% +27 77 0.11250 55.92023 0.51735 11.52099 0.37015 4.28655 1.83% 5.88% +27 78 0.16265 43.41657 0.53853 9.84457 0.29882 3.97958 1.42% 4.02% +27 79 0.19857 37.61940 0.56100 8.84913 0.24043 3.68941 1.39% 3.12% +27 80 0.22659 33.15278 0.57281 8.25259 0.20061 3.46923 1.61% 3.10% +27 81 0.19803 37.10686 0.58081 8.76706 0.22116 3.53565 1.92% 4.42% +27 82 0.15459 45.63096 0.59472 9.61245 0.25069 3.62215 2.34% 5.33% +27 83 0.14020 49.46836 0.59482 10.00815 0.26499 3.67162 2.11% 5.42% +27 84 0.14102 49.29829 0.59387 10.04272 0.26511 3.65828 1.76% 5.41% +27 85 0.15248 46.23226 0.59182 9.82127 0.25570 3.60358 1.43% 5.13% +27 86 0.16462 43.41300 0.59355 9.54649 0.24183 3.51691 1.09% 3.11% +27 87 0.13151 52.51520 0.60124 10.26328 0.26725 3.60292 1.31% 2.74% +27 88 0.10749 62.74422 0.60491 10.85647 0.28760 3.70843 1.94% 6.77% +27 89 0.08387 69.49116 0.61776 11.26072 0.29837 3.75791 2.24% 7.43% +27 90 0.08356 66.35618 0.61463 11.36160 0.30181 3.77544 2.35% 7.17% +27 91 0.55380 15.96335 0.44620 4.53184 0.00000 0.00000 3.95% 12.61% +27 92 0.54783 16.41179 0.45217 4.57265 0.00000 0.00000 3.67% 11.85% +28 28 0.13983 28.71710 0.41691 10.09370 0.44325 4.20345 2.20% 5.61% +28 29 0.12113 32.43485 0.46485 10.10997 0.41401 4.05776 1.92% 4.54% +28 30 0.11826 34.24948 0.50371 9.82834 0.37802 3.91169 1.70% 3.27% +28 31 0.56461 12.67125 0.43539 4.07835 0.00000 0.00000 2.81% 5.30% +28 32 0.55242 13.12305 0.44758 4.12167 0.00000 0.00000 2.56% 6.47% +28 33 0.54136 13.55899 0.45864 4.16177 0.00000 0.00000 2.29% 6.50% +28 34 0.02923 84.00415 0.51013 13.20027 0.46065 4.17552 1.95% 5.48% +28 35 0.05269 55.23039 0.50769 12.39849 0.43962 4.08458 1.23% 4.05% +28 36 0.11728 34.07298 0.48613 10.76283 0.39659 3.93895 1.39% 2.00% +28 37 0.13603 31.54976 0.46964 10.56581 0.39432 3.93936 1.48% 2.91% +28 38 0.11496 34.77259 0.47397 11.16770 0.41107 4.00603 1.61% 3.72% +28 39 0.05101 59.87564 0.50108 12.94928 0.44791 4.14600 1.70% 4.97% +28 40 0.52811 14.70123 0.47189 4.22867 0.00000 0.00000 2.02% 6.28% +28 41 0.52666 14.82714 0.47334 4.24628 0.00000 0.00000 2.14% 6.89% +28 42 0.52505 14.99964 0.47495 4.26609 0.00000 0.00000 2.16% 7.00% +28 43 0.52741 14.96677 0.47259 4.26858 0.00000 0.00000 2.15% 6.31% +28 44 0.05199 66.19060 0.50106 13.24579 0.44695 4.19006 1.99% 6.55% +28 45 0.08908 46.52244 0.49855 11.95187 0.41237 4.06547 1.86% 6.63% +28 46 0.10675 42.50006 0.50995 11.27427 0.38331 3.93789 2.20% 4.40% +28 47 0.15756 33.92468 0.50787 9.96038 0.33457 3.73480 1.88% 4.40% +28 48 0.17739 32.12930 0.51569 9.45115 0.30692 3.60081 1.58% 4.49% +28 49 0.12162 42.20725 0.54449 10.57648 0.33389 3.68367 1.87% 5.97% +28 50 0.09516 50.26423 0.54906 11.36493 0.35577 3.75634 2.17% 6.29% +28 51 0.06027 72.94566 0.56019 12.48636 0.37954 3.81184 1.90% 6.51% +28 52 0.05759 75.48170 0.55935 12.67102 0.38306 3.82294 1.55% 6.23% +28 53 0.05824 73.82505 0.56081 12.70078 0.38095 3.80503 1.30% 5.71% +28 54 0.06998 64.67213 0.55760 12.41938 0.37242 3.76025 1.01% 3.15% +28 55 0.08477 53.25992 0.50734 12.44563 0.40789 4.03107 0.88% 2.45% +28 56 0.05403 76.04654 0.51010 13.61956 0.43587 4.17941 1.23% 3.70% +28 57 0.08972 50.43384 0.50906 12.59359 0.40122 3.86840 1.11% 5.38% +28 58 0.12003 43.75566 0.48739 11.49419 0.39258 4.14478 0.93% 1.52% +28 59 0.13930 40.12423 0.48087 10.97676 0.37983 4.13906 0.97% 1.30% +28 60 0.16070 36.93755 0.47494 10.42738 0.36436 4.12226 1.08% 1.23% +28 61 0.18781 33.60120 0.46717 9.79764 0.34502 4.09196 1.23% 1.32% +28 62 0.21944 30.45558 0.45965 9.11685 0.32091 4.04500 1.36% 1.40% +28 63 0.25214 27.82857 0.45519 8.45379 0.29267 3.98188 1.44% 1.50% +28 64 0.08155 65.00668 0.51752 11.98726 0.40093 4.38571 1.07% 4.53% +28 65 0.29498 25.12344 0.46531 7.58276 0.23971 3.84306 1.50% 1.60% +28 66 0.29259 25.41079 0.47408 7.57409 0.23333 3.82452 1.47% 1.61% +28 67 0.28472 26.10300 0.48256 7.65972 0.23272 3.82124 1.46% 1.55% +28 68 0.27886 26.70381 0.49081 7.71056 0.23033 3.80769 1.40% 1.50% +28 69 0.27691 27.01061 0.49731 7.71375 0.22578 3.77954 1.36% 1.50% +28 70 0.36553 20.51448 0.47061 6.66597 0.16387 3.56684 1.52% 1.45% +28 71 0.12044 46.44812 0.50265 11.09616 0.37691 4.31177 1.78% 5.08% +28 72 0.10561 54.20512 0.48424 12.18704 0.41014 4.45581 1.53% 6.09% +28 73 0.10528 55.08731 0.48849 12.15272 0.40623 4.44780 1.60% 6.40% +28 74 0.10922 54.42784 0.49340 11.95331 0.39738 4.42000 1.59% 6.69% +28 75 0.11911 51.84598 0.49805 11.56433 0.38284 4.36946 1.52% 6.12% +28 76 0.11819 52.89216 0.50761 11.48734 0.37419 4.32906 1.83% 4.86% +28 77 0.13988 47.40663 0.52025 10.68398 0.33987 4.18676 1.91% 4.27% +28 78 0.18944 38.53086 0.53733 9.26517 0.27323 3.89402 1.38% 4.06% +28 79 0.19080 38.91927 0.56236 9.03218 0.24683 3.72951 1.76% 3.25% +28 80 0.20998 35.22944 0.57371 8.59319 0.21631 3.55591 1.84% 3.65% +28 81 0.18823 38.47198 0.57869 9.02740 0.23308 3.60835 2.05% 4.63% +28 82 0.15331 45.66451 0.58969 9.73492 0.25700 3.67484 2.43% 5.38% +28 83 0.13998 49.07474 0.58942 10.11633 0.27061 3.72279 2.16% 5.26% +28 84 0.13726 49.95173 0.58847 10.24291 0.27427 3.72662 1.88% 5.22% +28 85 0.13577 50.54368 0.59023 10.31167 0.27400 3.70528 1.54% 4.98% +28 86 0.15008 46.63673 0.58879 10.00959 0.26113 3.62998 0.97% 3.45% +28 87 0.13756 50.19047 0.59584 10.24542 0.26660 3.62153 1.15% 2.60% +28 88 0.14949 46.56220 0.58914 10.04484 0.26136 3.61543 1.04% 4.42% +28 89 0.12785 46.69979 0.60198 10.35016 0.27018 3.65783 1.21% 5.00% +28 90 0.12734 47.51903 0.59988 10.41086 0.27277 3.67225 1.34% 5.58% +28 91 0.58574 15.04807 0.41426 4.40629 0.00000 0.00000 2.13% 5.58% +28 92 0.58140 15.35873 0.41860 4.44019 0.00000 0.00000 1.95% 4.92% +29 29 0.07876 37.41708 0.48647 11.28176 0.43477 4.05838 1.55% 3.32% +29 30 0.12063 32.97983 0.50746 9.85749 0.37191 3.85809 1.20% 2.49% +29 31 0.07820 42.95461 0.52243 10.92540 0.39938 3.95541 1.61% 3.08% +29 32 0.05264 54.47266 0.52004 11.92359 0.42732 4.05408 1.67% 3.45% +29 33 0.54729 13.52295 0.45271 4.13778 0.00000 0.00000 1.64% 3.39% +29 34 0.53854 13.90593 0.46146 4.16921 0.00000 0.00000 1.51% 3.36% +29 35 0.04914 55.37472 0.50271 12.75927 0.44815 4.11576 1.32% 3.05% +29 36 0.44458 16.27615 0.40158 5.37204 0.15384 3.23848 1.49% 1.89% +29 37 0.42278 17.07320 0.41823 5.58099 0.15899 3.21697 1.57% 2.21% +29 38 0.41080 17.55013 0.42059 5.74112 0.16861 3.24161 1.56% 2.31% +29 39 0.30264 20.89304 0.37914 7.88785 0.31822 3.74011 1.75% 2.65% +29 40 0.15885 30.12760 0.46117 10.26447 0.37998 3.92224 1.82% 2.77% +29 41 0.19965 26.70534 0.43255 9.64293 0.36780 3.90334 1.46% 3.84% +29 42 0.17414 29.09771 0.44591 10.18712 0.37995 3.95321 1.44% 4.08% +29 43 0.14395 33.29784 0.46655 10.72899 0.38950 3.98839 1.39% 3.88% +29 44 0.09301 44.66164 0.50256 11.79188 0.40443 4.02452 1.94% 3.36% +29 45 0.09902 43.71214 0.50858 11.57905 0.39240 3.97094 1.90% 3.83% +29 46 0.12557 38.31839 0.51090 10.81896 0.36353 3.84493 1.89% 4.20% +29 47 0.14556 35.63638 0.51837 10.25157 0.33608 3.70932 1.79% 4.84% +29 48 0.15998 33.89564 0.51996 9.94416 0.32006 3.62134 1.32% 3.09% +29 49 0.13339 38.56862 0.53312 10.51528 0.33349 3.67326 1.55% 3.39% +29 50 0.11448 43.57828 0.53961 11.01124 0.34591 3.72152 1.64% 4.34% +29 51 0.06343 68.56695 0.55787 12.50001 0.37870 3.80659 1.46% 4.69% +29 52 0.05169 83.09299 0.55857 13.02052 0.38974 3.84335 1.44% 4.70% +29 53 0.04775 90.06090 0.55913 13.26495 0.39312 3.85131 1.41% 4.61% +29 54 0.15812 34.74483 0.50538 10.62683 0.33650 3.63521 1.50% 1.62% +29 55 0.49569 16.61312 0.36586 5.10967 0.13845 3.23866 1.48% 1.47% +29 56 0.29610 23.49038 0.38022 8.48162 0.32368 3.79824 1.67% 1.86% +29 57 0.38314 20.41986 0.30355 7.48628 0.31331 3.61470 1.37% 2.25% +29 58 0.48366 16.89261 0.45396 5.05804 0.06239 2.77506 1.45% 1.48% +29 59 0.47373 17.17336 0.45779 5.18319 0.06849 2.83848 1.51% 1.52% +29 60 0.46291 17.49660 0.46366 5.30595 0.07343 2.88735 1.55% 1.59% +29 61 0.45056 17.89372 0.47091 5.43857 0.07854 2.93366 1.57% 1.66% +29 62 0.43774 18.34175 0.47946 5.56680 0.08280 2.97288 1.59% 1.67% +29 63 0.42334 18.89011 0.48898 5.70654 0.08768 3.01409 1.58% 1.70% +29 64 0.20475 31.56071 0.51187 8.88947 0.28338 3.94088 1.29% 1.34% +29 65 0.39432 20.10786 0.50196 6.01896 0.10372 3.13647 1.47% 1.55% +29 66 0.38332 20.62694 0.50506 6.15176 0.11162 3.19363 1.47% 1.48% +29 67 0.37321 21.15572 0.50755 6.27487 0.11924 3.24614 1.48% 1.45% +29 68 0.36625 21.58160 0.50875 6.36168 0.12500 3.28595 1.46% 1.43% +29 69 0.34197 22.98337 0.51171 6.67255 0.14631 3.38695 1.45% 1.40% +29 70 0.43705 18.09384 0.49378 5.68726 0.06917 2.91807 1.37% 1.34% +29 71 0.27895 25.11627 0.46009 8.00522 0.26097 3.90714 1.55% 2.37% +29 72 0.19729 35.05612 0.47570 9.62894 0.32701 4.15773 1.52% 2.44% +29 73 0.17983 37.83943 0.48711 9.95639 0.33305 4.17998 1.53% 2.79% +29 74 0.17297 39.24921 0.49465 10.06858 0.33238 4.17804 1.52% 2.86% +29 75 0.17265 39.56675 0.50026 10.03982 0.32709 4.15636 1.42% 2.81% +29 76 0.17119 40.19173 0.50968 10.00216 0.31913 4.11485 1.32% 2.61% +29 77 0.18353 38.55962 0.51952 9.62395 0.29695 4.01209 1.25% 2.94% +29 78 0.20556 36.04860 0.53673 8.98242 0.25771 3.81458 1.29% 3.75% +29 79 0.18735 39.43061 0.56393 9.15142 0.24872 3.71651 1.88% 3.76% +29 80 0.21492 34.36321 0.56719 8.61190 0.21789 3.54558 1.39% 2.91% +29 81 0.20489 35.71318 0.56630 8.85842 0.22881 3.58036 1.27% 2.90% +29 82 0.16730 42.12526 0.57681 9.61339 0.25589 3.66242 1.54% 3.64% +29 83 0.14830 46.25344 0.58098 10.07116 0.27072 3.71950 1.46% 4.01% +29 84 0.13303 50.50998 0.58322 10.48705 0.28375 3.75940 1.33% 3.93% +29 85 0.12516 53.22087 0.58575 10.69930 0.28910 3.76708 1.21% 3.91% +29 86 0.19689 37.10066 0.56848 9.18652 0.23462 3.50975 1.11% 1.17% +29 87 0.23391 31.80677 0.54327 8.73925 0.22282 3.42938 1.68% 2.10% +29 88 0.24517 30.74780 0.53507 8.59293 0.21976 3.43485 1.49% 1.60% +29 89 0.23863 28.23473 0.53019 8.82983 0.23119 3.49290 1.32% 1.81% +29 90 0.23570 28.39231 0.52764 8.94790 0.23666 3.52091 1.38% 2.17% +29 91 0.09919 56.13764 0.57120 11.54632 0.32961 4.06307 1.19% 1.40% +29 92 0.12497 53.29890 0.54709 11.25277 0.32794 4.08080 1.45% 1.65% +30 30 0.27816 20.47437 0.45624 7.28615 0.26560 3.51268 0.91% 1.68% +30 31 0.17633 26.52973 0.48780 8.99840 0.33587 3.74715 1.04% 1.49% +30 32 0.12785 31.74736 0.49738 10.10413 0.37477 3.88659 1.01% 1.11% +30 33 0.08436 40.22977 0.50727 11.28633 0.40837 4.00258 1.18% 1.35% +30 34 0.05870 50.20623 0.51099 12.19112 0.43031 4.07835 1.43% 2.00% +30 35 0.39438 17.53596 0.34033 6.37973 0.26529 3.60828 1.75% 2.37% +30 36 0.43535 16.86022 0.50055 5.09158 0.06410 2.50615 1.56% 1.89% +30 37 0.42327 17.44085 0.52003 5.14989 0.05670 2.34200 1.48% 1.49% +30 38 0.41400 17.85341 0.52389 5.25212 0.06212 2.37767 1.39% 1.35% +30 39 0.37805 19.05232 0.49709 5.83941 0.12486 2.90711 1.50% 1.92% +30 40 0.34575 20.09943 0.46666 6.47722 0.18759 3.23278 1.47% 1.91% +30 41 0.32237 21.16763 0.45864 6.90002 0.21899 3.37469 1.45% 2.46% +30 42 0.29922 22.29857 0.44824 7.40429 0.25255 3.51729 1.46% 2.56% +30 43 0.26159 24.31130 0.45111 8.10615 0.28730 3.64656 1.42% 2.69% +30 44 0.22135 27.03412 0.46532 8.85962 0.31333 3.72760 1.45% 2.97% +30 45 0.18254 30.74761 0.49337 9.49487 0.32410 3.74246 1.98% 4.53% +30 46 0.16318 33.53494 0.51937 9.72353 0.31745 3.68219 2.37% 5.86% +30 47 0.16805 33.42417 0.53221 9.53267 0.29974 3.58032 1.99% 3.89% +30 48 0.21918 28.47770 0.51730 8.63403 0.26352 3.42113 1.19% 1.26% +30 49 0.17683 32.74202 0.53184 9.46360 0.29133 3.52633 1.12% 1.06% +30 50 0.14013 38.19495 0.54270 10.29963 0.31717 3.62298 1.04% 1.50% +30 51 0.09269 51.08930 0.55614 11.57356 0.35117 3.72609 1.23% 2.08% +30 52 0.06647 66.69822 0.56256 12.44401 0.37097 3.79413 1.34% 2.71% +30 53 0.11823 43.38659 0.54435 11.12508 0.33742 3.65708 1.35% 1.55% +30 54 0.55691 15.33605 0.40112 4.42934 0.04197 2.30533 1.47% 1.47% +30 55 0.50033 16.62782 0.46565 4.73240 0.03402 2.16353 1.46% 1.44% +30 56 0.48368 16.98075 0.46108 4.98520 0.05524 2.49165 1.54% 1.65% +30 57 0.45532 18.47884 0.41452 5.40415 0.13016 2.92894 1.44% 2.13% +30 58 0.47429 17.28752 0.49401 5.02760 0.03170 2.06583 1.35% 1.23% +30 59 0.46270 17.65937 0.50124 5.14835 0.03605 2.16610 1.39% 1.27% +30 60 0.45053 18.07067 0.50892 5.27280 0.04055 2.25848 1.41% 1.29% +30 61 0.43765 18.53776 0.51750 5.39733 0.04485 2.34023 1.42% 1.32% +30 62 0.42449 19.06211 0.52644 5.52106 0.04907 2.41541 1.41% 1.32% +30 63 0.41313 19.54483 0.53402 5.63088 0.05285 2.48084 1.35% 1.27% +30 64 0.38069 19.82537 0.51553 6.18843 0.10379 3.05437 1.21% 1.23% +30 65 0.39843 20.22656 0.54249 5.79023 0.05907 2.59073 1.30% 1.23% +30 66 0.39485 20.43685 0.54431 5.83462 0.06084 2.62966 1.33% 1.25% +30 67 0.39335 20.56813 0.54489 5.85798 0.06176 2.65906 1.35% 1.25% +30 68 0.39005 20.80310 0.54574 5.89795 0.06421 2.70179 1.37% 1.26% +30 69 0.38340 21.15645 0.54473 5.99387 0.07186 2.78183 1.29% 1.25% +30 70 0.47761 16.96650 0.50115 5.22167 0.02124 1.98302 1.15% 1.11% +30 71 0.36694 21.16670 0.52592 6.24696 0.10714 3.14109 1.23% 1.18% +30 72 0.34026 23.56682 0.50617 6.75782 0.15357 3.45577 1.29% 1.35% +30 73 0.31087 25.38419 0.50334 7.23111 0.18579 3.60845 1.32% 1.56% +30 74 0.28645 27.14553 0.50453 7.63908 0.20902 3.70797 1.37% 1.84% +30 75 0.27874 27.78944 0.50469 7.79532 0.21656 3.73838 1.26% 2.29% +30 76 0.25810 29.65898 0.51055 8.14311 0.23135 3.78645 1.20% 2.60% +30 77 0.24075 31.62025 0.52862 8.34892 0.23063 3.74905 1.52% 4.08% +30 78 0.20111 37.22814 0.55893 8.89219 0.23996 3.72529 2.30% 4.39% +30 79 0.21499 35.57429 0.57250 8.53828 0.21251 3.55113 1.76% 3.30% +30 80 0.25422 30.28173 0.57087 7.89365 0.17491 3.33682 1.23% 1.15% +30 81 0.23793 31.91463 0.56969 8.22789 0.19238 3.41445 1.14% 1.14% +30 82 0.20592 35.94808 0.57731 8.79571 0.21677 3.50617 1.28% 1.81% +30 83 0.18214 39.40383 0.57767 9.34870 0.24019 3.60374 1.10% 2.25% +30 84 0.15972 43.64518 0.58030 9.88377 0.25998 3.67702 1.02% 2.45% +30 85 0.19631 37.17756 0.57285 9.18597 0.23084 3.52177 0.90% 1.26% +30 86 0.38533 21.28619 0.48288 6.72422 0.13180 3.00201 1.75% 2.61% +30 87 0.52238 16.53048 0.40982 5.34996 0.06780 2.55361 1.91% 2.32% +30 88 0.39876 20.85842 0.46955 6.64480 0.13169 2.99018 1.75% 1.74% +30 89 0.39848 19.95483 0.45859 6.77315 0.14292 3.06578 1.45% 1.62% +30 90 0.38946 20.01614 0.45653 6.95352 0.15401 3.13139 1.42% 2.00% +30 91 0.52422 16.19480 0.39335 5.41223 0.08242 2.98357 1.48% 1.74% +30 92 0.48693 17.77282 0.41459 5.72287 0.09848 3.10072 1.69% 1.78% +31 31 0.15605 27.81416 0.47881 9.63287 0.36514 3.86073 0.97% 1.02% +31 32 0.09078 37.70085 0.50105 11.18483 0.40818 4.00613 1.04% 1.50% +31 33 0.05142 53.32671 0.50971 12.47338 0.43887 4.11461 1.30% 2.20% +31 34 0.09871 36.45099 0.49566 11.24669 0.40563 4.00021 1.57% 2.80% +31 35 0.31623 19.83208 0.37141 7.68367 0.31235 3.69671 2.09% 3.46% +31 36 0.40917 17.70988 0.50339 5.42087 0.08744 2.62521 1.67% 2.42% +31 37 0.38631 18.64095 0.51563 5.64937 0.09805 2.65845 1.60% 1.67% +31 38 0.35616 19.86367 0.51765 6.03481 0.12619 2.82629 1.66% 1.80% +31 39 0.31394 21.62854 0.50016 6.76186 0.18590 3.15924 1.95% 3.63% +31 40 0.28042 23.12725 0.48704 7.41430 0.23254 3.37363 1.87% 4.33% +31 41 0.23738 25.76025 0.48869 8.21143 0.27392 3.54658 2.12% 4.83% +31 42 0.21866 27.10992 0.48357 8.69911 0.29777 3.65416 2.18% 5.30% +31 43 0.18792 29.86743 0.49053 9.33448 0.32155 3.75065 2.22% 5.21% +31 44 0.14801 34.81967 0.51079 10.13207 0.34120 3.81094 2.82% 6.24% +31 45 0.10922 42.63717 0.53367 10.97193 0.35711 3.84952 3.70% 7.91% +31 46 0.11706 41.65937 0.54424 10.67097 0.33870 3.76014 3.26% 7.72% +31 47 0.13120 39.47271 0.55258 10.24898 0.31622 3.64927 2.52% 4.63% +31 48 0.15882 35.26911 0.54843 9.67535 0.29275 3.54313 1.66% 1.61% +31 49 0.13355 39.68425 0.55408 10.30303 0.31237 3.62203 1.57% 2.16% +31 50 0.10726 45.83360 0.55868 11.04437 0.33406 3.70274 1.53% 3.07% +31 51 0.07099 62.53710 0.56732 12.16298 0.36169 3.79255 1.92% 3.59% +31 52 0.07475 61.13586 0.57318 12.00510 0.35207 3.74089 1.59% 3.17% +31 53 0.12922 41.68163 0.55801 10.64922 0.31277 3.57369 1.41% 2.45% +31 54 0.52039 16.04604 0.36683 5.16184 0.11278 2.78474 1.73% 1.61% +31 55 0.43625 18.52786 0.46184 5.60051 0.10191 2.74194 1.40% 1.63% +31 56 0.37102 20.89392 0.46581 6.50206 0.16318 3.09701 1.60% 2.16% +31 57 0.36898 21.12303 0.40569 6.98716 0.22533 3.27302 1.77% 2.96% +31 58 0.42284 19.02888 0.50739 5.62490 0.06978 2.49877 1.38% 1.28% +31 59 0.41240 19.44067 0.51532 5.72721 0.07228 2.54873 1.40% 1.30% +31 60 0.40090 19.93698 0.52391 5.83597 0.07520 2.60062 1.39% 1.30% +31 61 0.38937 20.48890 0.53289 5.94093 0.07773 2.64792 1.36% 1.27% +31 62 0.38006 20.97640 0.54081 6.02332 0.07912 2.68473 1.32% 1.25% +31 63 0.37062 21.50068 0.54786 6.11200 0.08152 2.72929 1.24% 1.17% +31 64 0.29144 24.75099 0.54989 7.19091 0.15868 3.31616 1.23% 1.52% +31 65 0.35958 22.22351 0.55619 6.22281 0.08423 2.80055 1.18% 1.10% +31 66 0.35697 22.46087 0.55849 6.24920 0.08454 2.82734 1.20% 1.12% +31 67 0.35586 22.61483 0.55947 6.26298 0.08467 2.85210 1.28% 1.20% +31 68 0.35417 22.76166 0.55764 6.30496 0.08819 2.89916 1.30% 1.23% +31 69 0.35805 22.55809 0.55199 6.30317 0.08995 2.92365 1.18% 1.21% +31 70 0.44134 18.15329 0.51649 5.60175 0.04217 2.40484 1.06% 1.08% +31 71 0.30797 24.39577 0.52622 7.11206 0.16581 3.44695 1.65% 2.31% +31 72 0.28091 27.70314 0.51497 7.64480 0.20412 3.65978 1.64% 2.84% +31 73 0.26439 29.04588 0.51227 7.97584 0.22333 3.75145 1.64% 3.91% +31 74 0.25155 30.26574 0.51322 8.22591 0.23523 3.80587 1.66% 4.77% +31 75 0.24149 31.33951 0.51533 8.42109 0.24318 3.83973 1.68% 5.15% +31 76 0.21577 34.38471 0.52655 8.86924 0.25768 3.87913 2.01% 5.83% +31 77 0.19027 38.17554 0.54413 9.28712 0.26560 3.87938 2.66% 8.01% +31 78 0.18452 39.86441 0.56212 9.26645 0.25336 3.78361 2.70% 6.14% +31 79 0.19840 38.00958 0.57601 8.87888 0.22559 3.61800 2.06% 3.78% +31 80 0.22171 33.82942 0.57848 8.44973 0.19981 3.46961 1.52% 1.62% +31 81 0.20406 36.19131 0.57935 8.82889 0.21658 3.54109 1.46% 2.21% +31 82 0.17803 40.18199 0.58409 9.36539 0.23789 3.61532 1.48% 3.03% +31 83 0.15686 44.33115 0.58523 9.88897 0.25790 3.69806 1.45% 2.94% +31 84 0.16911 42.10363 0.58752 9.62548 0.24337 3.60878 1.12% 3.51% +31 85 0.20094 36.76260 0.58528 9.00182 0.21379 3.44007 1.00% 2.14% +31 86 0.32534 24.70841 0.53250 7.29175 0.14216 3.03521 1.66% 2.09% +31 87 0.44834 18.80815 0.45418 6.10691 0.09748 2.75126 1.92% 2.54% +31 88 0.29307 27.12226 0.54009 7.80157 0.16684 3.16255 1.51% 1.69% +31 89 0.27276 27.05862 0.54691 8.13491 0.18033 3.23818 1.49% 2.34% +31 90 0.26460 27.71895 0.54716 8.30501 0.18824 3.28547 1.44% 3.49% +31 91 0.32664 23.22798 0.48077 7.80237 0.19260 3.47492 1.81% 2.96% +31 92 0.31253 25.46317 0.48963 7.92510 0.19784 3.52396 1.94% 2.94% +32 32 0.05121 49.82156 0.50355 12.56998 0.44524 4.13684 1.28% 2.27% +32 33 0.06497 45.75743 0.50611 12.14791 0.42893 4.08038 1.46% 3.80% +32 34 0.08924 38.80066 0.50448 11.48860 0.40629 3.99630 1.65% 5.41% +32 35 0.32499 19.88617 0.39815 7.30239 0.27686 3.56635 2.25% 4.55% +32 36 0.37921 18.77211 0.50197 5.82750 0.11883 2.79191 1.78% 3.00% +32 37 0.34892 20.04749 0.51307 6.18160 0.13801 2.87281 1.73% 2.57% +32 38 0.30665 21.93065 0.51093 6.82127 0.18242 3.09404 1.99% 3.00% +32 39 0.27605 23.42480 0.49921 7.42987 0.22474 3.30948 2.14% 5.91% +32 40 0.22764 26.29976 0.50484 8.28771 0.26752 3.48815 2.29% 5.99% +32 41 0.20130 28.56459 0.50703 8.83396 0.29167 3.59804 2.53% 6.65% +32 42 0.17999 30.55768 0.50466 9.39744 0.31536 3.70642 2.80% 7.11% +32 43 0.13166 37.09005 0.52162 10.43963 0.34672 3.82253 3.29% 7.68% +32 44 0.12050 39.62469 0.52856 10.72347 0.35095 3.83394 3.56% 10.08% +32 45 0.10031 45.16189 0.54206 11.19181 0.35763 3.84639 3.79% 10.23% +32 46 0.09465 47.90489 0.55488 11.25203 0.35046 3.79978 3.46% 7.77% +32 47 0.11738 42.40029 0.55772 10.61903 0.32491 3.68541 2.59% 5.47% +32 48 0.12957 40.20985 0.55885 10.34125 0.31158 3.62216 1.84% 2.22% +32 49 0.10638 45.89221 0.56272 11.00799 0.33090 3.69690 1.75% 3.36% +32 50 0.07800 56.98117 0.56635 11.92796 0.35565 3.79153 1.87% 3.91% +32 51 0.08016 56.77052 0.57064 11.86178 0.34920 3.74721 1.73% 5.31% +32 52 0.07005 64.61279 0.57988 12.13146 0.35007 3.73306 2.00% 5.08% +32 53 0.14502 38.40274 0.55688 10.30842 0.29810 3.51683 1.49% 2.96% +32 54 0.44373 17.99317 0.38419 6.25329 0.17209 3.01219 1.89% 1.83% +32 55 0.34456 22.20440 0.48511 6.82366 0.17033 3.05161 1.51% 2.20% +32 56 0.25224 27.92120 0.52137 8.12226 0.22639 3.32295 1.77% 3.71% +32 57 0.30369 24.22840 0.44163 7.98571 0.25468 3.36397 1.85% 5.20% +32 58 0.35689 21.91508 0.52194 6.44747 0.12117 2.84932 1.44% 1.51% +32 59 0.35842 21.89811 0.52580 6.41082 0.11579 2.84927 1.40% 1.70% +32 60 0.35019 22.38616 0.53367 6.48084 0.11614 2.88205 1.40% 1.68% +32 61 0.34048 23.00454 0.54205 6.56674 0.11747 2.91918 1.36% 1.59% +32 62 0.33143 23.62802 0.54953 6.64867 0.11904 2.95698 1.27% 1.44% +32 63 0.31789 24.53143 0.55725 6.79693 0.12486 3.01609 1.34% 1.37% +32 64 0.20908 32.42652 0.57226 8.39673 0.21866 3.57283 1.62% 3.22% +32 65 0.31907 24.69949 0.56198 6.75639 0.11895 3.03620 1.16% 1.28% +32 66 0.31915 24.81355 0.56418 6.74594 0.11667 3.04576 1.21% 1.28% +32 67 0.32130 24.76528 0.56411 6.72467 0.11459 3.05479 1.29% 1.26% +32 68 0.32492 24.59910 0.56140 6.70063 0.11368 3.06858 1.27% 1.18% +32 69 0.33519 24.02240 0.55780 6.59394 0.10701 3.03189 1.13% 1.05% +32 70 0.40427 19.55643 0.52994 5.99758 0.06579 2.67872 1.00% 1.01% +32 71 0.25864 27.94419 0.52621 7.93824 0.21515 3.66294 1.89% 3.90% +32 72 0.25374 30.16584 0.51843 8.13125 0.22783 3.75172 1.77% 4.81% +32 73 0.24135 31.48379 0.52010 8.36427 0.23855 3.80566 1.89% 5.67% +32 74 0.23041 32.66769 0.52080 8.59112 0.24880 3.85482 2.07% 6.67% +32 75 0.20615 35.61825 0.52587 9.08460 0.26798 3.92398 2.33% 6.83% +32 76 0.17549 40.41901 0.53746 9.70817 0.28705 3.97943 3.03% 8.55% +32 77 0.16683 42.30984 0.54954 9.82880 0.28364 3.94213 3.14% 9.41% +32 78 0.17226 42.16771 0.56474 9.56482 0.26300 3.81957 2.82% 6.55% +32 79 0.18603 40.12881 0.57642 9.17365 0.23755 3.67250 2.15% 4.12% +32 80 0.20346 36.16456 0.57969 8.83454 0.21685 3.55450 1.61% 2.22% +32 81 0.18772 38.37007 0.57900 9.22470 0.23328 3.62083 1.40% 2.83% +32 82 0.15999 43.44928 0.58345 9.84199 0.25657 3.70460 1.52% 3.28% +32 83 0.15883 43.88415 0.58951 9.84572 0.25166 3.66418 1.40% 4.41% +32 84 0.17025 41.74776 0.59251 9.59177 0.23724 3.57446 1.22% 5.61% +32 85 0.20810 35.90136 0.58693 8.88160 0.20497 3.39107 1.04% 2.81% +32 86 0.30825 26.03993 0.54699 7.47996 0.14476 3.03605 1.45% 1.47% +32 87 0.38855 21.37911 0.49713 6.66502 0.11432 2.84243 1.60% 1.67% +32 88 0.24346 31.73532 0.57383 8.42326 0.18272 3.23356 1.46% 3.19% +32 89 0.24046 29.96516 0.56990 8.54603 0.18964 3.27762 1.52% 4.58% +32 90 0.23151 30.92628 0.57221 8.72147 0.19628 3.31519 1.80% 5.67% +32 91 0.23346 30.42371 0.54596 8.93689 0.22059 3.57722 1.49% 4.99% +32 92 0.23680 32.12892 0.53750 8.96682 0.22569 3.62686 1.62% 4.94% +33 33 0.06716 43.67962 0.50889 12.11171 0.42395 4.05578 1.69% 5.68% +33 34 0.17553 26.80004 0.46100 9.84426 0.36346 3.85288 2.10% 5.36% +33 35 0.30630 20.79518 0.42923 7.42231 0.26448 3.49435 2.36% 5.26% +33 36 0.33351 20.49968 0.50108 6.48690 0.16541 3.00742 2.02% 3.07% +33 37 0.29660 22.28869 0.51265 6.99279 0.19075 3.10941 2.11% 3.43% +33 38 0.27828 23.50666 0.52086 7.23870 0.20086 3.15240 2.31% 3.73% +33 39 0.24587 25.47764 0.51947 7.83553 0.23466 3.32344 2.46% 5.61% +33 40 0.22250 26.98897 0.51895 8.30331 0.25855 3.43816 2.40% 7.62% +33 41 0.19264 29.58325 0.52059 8.93069 0.28676 3.56858 2.80% 8.32% +33 42 0.14954 34.23931 0.52746 9.93605 0.32300 3.71529 3.28% 8.51% +33 43 0.10327 43.49959 0.54180 11.05120 0.35493 3.83352 3.98% 9.44% +33 44 0.08029 51.58136 0.54957 11.73176 0.37014 3.88561 4.31% 9.72% +33 45 0.61826 13.26643 0.38174 3.90888 0.00000 0.00000 4.35% 8.77% +33 46 0.08965 49.73828 0.55944 11.41576 0.35091 3.79710 3.29% 7.70% +33 47 0.10899 44.41379 0.56077 10.88133 0.33024 3.70626 2.49% 5.56% +33 48 0.10596 45.68938 0.56578 10.97838 0.32826 3.68475 1.88% 2.82% +33 49 0.08668 52.41380 0.56756 11.61756 0.34576 3.75480 1.87% 3.69% +33 50 0.08252 54.83353 0.57144 11.76865 0.34604 3.74795 1.72% 4.94% +33 51 0.07417 60.18714 0.57797 12.02311 0.34786 3.73438 1.93% 6.76% +33 52 0.09730 50.18868 0.57779 11.34602 0.32491 3.63183 1.61% 5.14% +33 53 0.17205 34.33150 0.54739 9.81756 0.28056 3.44208 1.59% 4.02% +33 54 0.35360 21.23216 0.44300 7.30883 0.20339 3.11095 1.86% 2.21% +33 55 0.25524 27.64067 0.52648 8.08140 0.21827 3.23173 1.72% 3.44% +33 56 0.22902 30.05564 0.54233 8.44143 0.22865 3.30496 2.03% 5.24% +33 57 0.24577 28.23474 0.49038 8.73693 0.26385 3.37373 2.67% 4.98% +33 58 0.32287 23.75562 0.53012 6.94175 0.14701 2.97569 1.52% 2.31% +33 59 0.31975 24.03559 0.53496 6.95595 0.14529 3.00257 1.59% 2.27% +33 60 0.31863 24.24310 0.54043 6.93332 0.14095 3.01120 1.49% 2.45% +33 61 0.31073 24.88088 0.54790 6.99904 0.14137 3.04346 1.41% 2.21% +33 62 0.30540 25.34109 0.55341 7.04243 0.14119 3.07161 1.32% 1.96% +33 63 0.30127 25.77022 0.55843 7.06858 0.14030 3.09505 1.24% 1.79% +33 64 0.18346 36.30920 0.57890 8.87712 0.23764 3.64055 1.80% 3.64% +33 65 0.29685 26.37597 0.56560 7.08623 0.13755 3.13334 1.16% 1.42% +33 66 0.29709 26.47455 0.56718 7.07603 0.13573 3.14829 1.19% 1.29% +33 67 0.30006 26.36373 0.56666 7.04088 0.13329 3.15844 1.25% 1.24% +33 68 0.30739 25.91690 0.56391 6.95975 0.12870 3.15148 1.20% 1.14% +33 69 0.31914 25.18738 0.56012 6.82773 0.12074 3.11283 1.11% 1.02% +33 70 0.36773 21.19860 0.53908 6.42888 0.09319 2.91549 0.95% 0.92% +33 71 0.24733 29.23610 0.53677 8.07780 0.21590 3.65289 2.09% 3.63% +33 72 0.25308 30.52998 0.52781 8.09657 0.21911 3.70447 1.80% 6.36% +33 73 0.23749 32.19402 0.52937 8.39111 0.23314 3.77353 2.12% 7.51% +33 74 0.21300 35.10493 0.53123 8.89067 0.25577 3.86684 2.43% 8.26% +33 75 0.18370 39.38737 0.53756 9.51074 0.27874 3.94795 2.87% 8.70% +33 76 0.16456 42.80779 0.54561 9.92965 0.28983 3.97643 3.21% 8.77% +33 77 0.16722 42.49354 0.55443 9.81371 0.27835 3.90995 2.97% 9.01% +33 78 0.15697 45.58899 0.57069 9.91194 0.27234 3.84897 3.03% 5.76% +33 79 0.18213 40.73327 0.57697 9.30050 0.24090 3.68496 2.04% 4.22% +33 80 0.19651 37.06593 0.57693 9.05376 0.22656 3.59795 1.42% 2.74% +33 81 0.17645 40.19097 0.57862 9.52917 0.24493 3.67263 1.31% 2.86% +33 82 0.16760 41.95673 0.58693 9.67898 0.24547 3.64351 1.40% 5.09% +33 83 0.16271 43.14299 0.59336 9.76758 0.24393 3.61655 1.52% 6.21% +33 84 0.16919 42.12646 0.59929 9.59504 0.23152 3.53343 1.74% 4.71% +33 85 0.22083 34.24395 0.58653 8.67870 0.19264 3.31792 1.14% 3.94% +33 86 0.28759 27.72068 0.56298 7.71964 0.14944 3.04692 1.24% 1.89% +33 87 0.31498 25.72540 0.54560 7.43750 0.13943 2.97877 1.18% 1.12% +33 88 0.24822 31.37461 0.57912 8.32480 0.17266 3.16506 1.63% 4.19% +33 89 0.25221 29.11621 0.57268 8.33788 0.17511 3.18475 1.56% 5.74% +33 90 0.23640 30.60751 0.57844 8.60673 0.18516 3.24099 1.92% 6.83% +33 91 0.22339 31.48247 0.55884 9.05139 0.21777 3.55430 1.53% 5.83% +33 92 0.22044 34.11775 0.55322 9.18953 0.22634 3.61967 1.55% 5.73% +34 34 0.19881 25.48580 0.46856 9.23531 0.33263 3.72840 2.69% 5.18% +34 35 0.29463 21.48705 0.45665 7.44031 0.24872 3.40584 2.36% 6.16% +34 36 0.29848 22.04538 0.50744 7.01390 0.19407 3.11245 2.21% 3.73% +34 37 0.29945 22.46790 0.53667 6.81706 0.16388 2.93478 1.93% 2.54% +34 38 0.29178 23.22778 0.54446 6.88610 0.16376 2.93126 1.95% 4.38% +34 39 0.23927 26.35117 0.54265 7.80086 0.21808 3.21616 2.74% 5.88% +34 40 0.21046 28.41423 0.54086 8.37909 0.24868 3.37114 2.87% 8.02% +34 41 0.19318 29.98029 0.53664 8.81391 0.27018 3.47711 2.85% 9.29% +34 42 0.15354 34.23992 0.54217 9.72596 0.30429 3.61998 3.15% 9.61% +34 43 0.11621 40.86612 0.55179 10.61174 0.33200 3.72962 3.43% 9.26% +34 44 0.09368 47.06692 0.55767 11.25590 0.34865 3.79217 3.62% 9.31% +34 45 0.08678 49.99955 0.56070 11.49722 0.35252 3.80439 3.45% 8.63% +34 46 0.09744 47.06705 0.56214 11.20888 0.34041 3.75128 2.79% 6.95% +34 47 0.09660 47.91818 0.56659 11.25011 0.33680 3.72165 2.23% 5.03% +34 48 0.09190 49.95273 0.57024 11.41498 0.33785 3.71647 1.87% 3.20% +34 49 0.09590 49.15886 0.57304 11.32241 0.33106 3.68311 1.62% 3.75% +34 50 0.08134 55.78872 0.58071 11.73504 0.33795 3.70069 2.05% 5.34% +34 51 0.10266 47.95336 0.57737 11.19682 0.31997 3.61215 1.63% 5.28% +34 52 0.13957 39.33897 0.56564 10.39548 0.29479 3.50169 1.52% 5.13% +34 53 0.18034 33.34799 0.55042 9.64911 0.26924 3.38131 1.82% 4.55% +34 54 0.28901 24.61161 0.49211 8.05827 0.21887 3.15114 1.78% 3.08% +34 55 0.28991 25.38328 0.52408 7.52760 0.18600 3.05637 1.64% 3.33% +34 56 0.24172 29.13319 0.55003 8.17616 0.20824 3.18687 2.29% 5.17% +34 57 0.29412 25.35809 0.48570 7.83207 0.22019 3.17595 2.29% 5.92% +34 58 0.32692 23.68267 0.53505 6.88931 0.13803 2.89262 1.57% 2.08% +34 59 0.32654 23.81885 0.53778 6.87759 0.13568 2.91822 1.54% 1.91% +34 60 0.32002 24.31027 0.54374 6.93478 0.13623 2.95477 1.43% 1.67% +34 61 0.32092 24.30812 0.54596 6.91125 0.13312 2.96924 1.24% 1.53% +34 62 0.31497 24.78951 0.55161 6.95963 0.13342 3.00154 1.12% 1.28% +34 63 0.31107 25.16320 0.55641 6.98335 0.13252 3.02582 1.02% 1.17% +34 64 0.19831 34.45473 0.57869 8.63784 0.22300 3.56317 1.33% 2.63% +34 65 0.30421 25.88384 0.56428 7.02996 0.13151 3.07685 0.96% 0.93% +34 66 0.30405 26.04376 0.56628 7.01869 0.12967 3.09291 1.02% 0.97% +34 67 0.30810 25.88771 0.56576 6.96379 0.12614 3.09787 1.08% 1.05% +34 68 0.31486 25.49486 0.56206 6.89806 0.12308 3.10233 1.05% 1.05% +34 69 0.31397 25.65415 0.56229 6.91849 0.12374 3.11293 1.00% 0.96% +34 70 0.35681 21.83417 0.54553 6.56275 0.09766 2.91677 0.92% 1.05% +34 71 0.26885 27.89918 0.55277 7.60684 0.17838 3.45599 1.91% 5.17% +34 72 0.24661 31.61832 0.54937 8.06220 0.20403 3.61600 2.09% 7.21% +34 73 0.22039 34.48953 0.54542 8.61981 0.23419 3.75445 2.74% 7.56% +34 74 0.21487 35.16105 0.54426 8.77855 0.24087 3.78101 2.47% 8.66% +34 75 0.19584 37.75868 0.54733 9.19286 0.25683 3.83893 2.56% 8.46% +34 76 0.17989 40.47463 0.55379 9.52385 0.26632 3.86454 2.75% 8.15% +34 77 0.16216 44.02775 0.56320 9.88603 0.27464 3.87923 2.94% 7.16% +34 78 0.17042 43.17904 0.57350 9.60756 0.25608 3.77110 2.47% 5.58% +34 79 0.18448 40.52986 0.57703 9.30432 0.23849 3.66427 1.68% 4.06% +34 80 0.19046 38.01497 0.57737 9.22531 0.23217 3.61702 1.25% 3.00% +34 81 0.19656 37.19762 0.57981 9.12835 0.22363 3.55648 1.06% 3.86% +34 82 0.18319 39.39167 0.59034 9.34283 0.22648 3.53666 1.34% 6.32% +34 83 0.17286 41.38811 0.59939 9.51868 0.22776 3.52065 1.87% 5.01% +34 84 0.19894 37.20551 0.59520 9.04056 0.20585 3.39247 1.52% 4.96% +34 85 0.23199 33.05823 0.58713 8.50189 0.18088 3.23790 1.23% 4.55% +34 86 0.26213 30.05988 0.58076 8.04220 0.15711 3.07137 1.34% 2.89% +34 87 0.32384 25.26974 0.55091 7.29078 0.12525 2.85227 1.00% 1.02% +34 88 0.27943 28.70069 0.57420 7.84876 0.14638 2.98449 1.49% 4.09% +34 89 0.24925 29.71395 0.58755 8.29030 0.16320 3.08598 2.11% 5.34% +34 90 0.21526 33.31739 0.60359 8.80153 0.18115 3.18788 2.98% 6.31% +34 91 0.20119 34.37514 0.58078 9.31174 0.21803 3.53750 2.34% 5.41% +34 92 0.19740 37.39533 0.57438 9.49651 0.22822 3.61132 2.26% 4.94% +35 35 0.31538 21.46475 0.48336 6.80810 0.20126 3.18024 2.47% 7.03% +35 36 0.33446 21.47517 0.55800 6.08914 0.10754 2.54872 1.83% 3.61% +35 37 0.30594 23.06308 0.57464 6.42818 0.11942 2.58373 1.97% 3.02% +35 38 0.27820 24.84138 0.57886 6.82363 0.14293 2.73118 2.84% 5.84% +35 39 0.26422 25.57249 0.56661 7.18073 0.16917 2.91839 2.84% 8.18% +35 40 0.21426 28.80436 0.56425 8.11759 0.22148 3.19514 3.33% 7.49% +35 41 0.18362 31.50423 0.56091 8.81954 0.25547 3.35496 3.46% 7.23% +35 42 0.15137 35.13980 0.56129 9.61698 0.28734 3.49976 3.49% 6.68% +35 43 0.14001 37.01582 0.55936 9.95730 0.30063 3.57040 2.93% 6.98% +35 44 0.13572 37.89389 0.55680 10.15696 0.30749 3.60125 2.72% 7.57% +35 45 0.12415 40.18717 0.55832 10.50507 0.31753 3.64360 2.57% 7.88% +35 46 0.09756 47.01371 0.56784 11.21407 0.33460 3.69715 2.53% 5.14% +35 47 0.10002 46.70198 0.56699 11.23054 0.33298 3.68200 2.04% 4.41% +35 48 0.16626 34.10709 0.54393 9.81726 0.28981 3.50248 1.16% 2.55% +35 49 0.16793 34.22635 0.54814 9.78911 0.28393 3.46781 1.23% 3.95% +35 50 0.18506 32.30878 0.54020 9.54145 0.27474 3.42244 1.30% 4.27% +35 51 0.18632 32.34221 0.54005 9.57565 0.27363 3.39633 1.63% 4.28% +35 52 0.19499 31.62277 0.53829 9.45199 0.26672 3.35531 2.09% 4.49% +35 53 0.23361 28.28120 0.51963 8.86656 0.24676 3.25966 2.07% 4.55% +35 54 0.40519 19.94019 0.45184 6.38436 0.14297 2.74751 1.75% 2.14% +35 55 0.37340 21.40250 0.50216 6.35789 0.12444 2.67945 1.62% 3.19% +35 56 0.31406 24.56961 0.52806 7.09006 0.15788 2.89668 2.35% 5.15% +35 57 0.33631 23.85321 0.49326 6.94834 0.17043 2.89498 2.56% 6.57% +35 58 0.36043 22.39126 0.53387 6.37377 0.10570 2.63602 1.49% 2.74% +35 59 0.36356 22.28012 0.53445 6.33358 0.10198 2.64855 1.28% 2.23% +35 60 0.36188 22.41765 0.53811 6.34062 0.10001 2.66800 1.12% 1.93% +35 61 0.35909 22.62427 0.54214 6.36207 0.09877 2.69027 0.98% 1.51% +35 62 0.35726 22.79480 0.54600 6.37001 0.09674 2.70576 0.90% 1.24% +35 63 0.35921 22.69154 0.54713 6.34874 0.09366 2.71243 0.89% 1.21% +35 64 0.27423 26.60801 0.56031 7.49875 0.16547 3.26023 0.94% 1.58% +35 65 0.36328 22.56437 0.55003 6.29165 0.08669 2.71403 1.00% 1.26% +35 66 0.36406 22.61778 0.55225 6.27094 0.08369 2.71542 1.08% 1.29% +35 67 0.36379 22.74708 0.55480 6.25904 0.08142 2.72062 1.13% 1.32% +35 68 0.35915 23.12285 0.55836 6.29831 0.08249 2.74681 1.02% 1.22% +35 69 0.34462 24.12172 0.56708 6.44256 0.08830 2.78735 0.95% 1.29% +35 70 0.33845 23.13340 0.57434 6.62129 0.08721 2.72357 1.17% 2.61% +35 71 0.30513 25.97187 0.56998 6.88502 0.12490 3.09915 2.09% 6.76% +35 72 0.26999 29.87848 0.55880 7.59053 0.17122 3.40672 2.63% 6.74% +35 73 0.24943 31.69887 0.55543 8.00931 0.19514 3.52894 2.66% 6.50% +35 74 0.23070 33.57291 0.55447 8.40409 0.21483 3.61977 2.62% 6.11% +35 75 0.21302 35.66546 0.55591 8.77939 0.23106 3.68756 2.53% 5.45% +35 76 0.19782 37.77983 0.56013 9.09569 0.24205 3.72601 2.58% 5.67% +35 77 0.19500 38.30501 0.56524 9.14352 0.23976 3.70171 2.35% 5.73% +35 78 0.20854 36.94349 0.57014 8.84233 0.22132 3.58490 1.79% 5.01% +35 79 0.21016 36.71945 0.57171 8.84191 0.21813 3.54297 1.42% 4.61% +35 80 0.23056 33.09535 0.57457 8.46687 0.19488 3.40303 1.08% 2.58% +35 81 0.23185 32.99519 0.57945 8.44484 0.18871 3.34484 1.26% 3.86% +35 82 0.22614 33.87318 0.58523 8.53288 0.18863 3.30683 1.37% 4.49% +35 83 0.23560 32.79685 0.58324 8.41198 0.18116 3.25210 1.30% 5.03% +35 84 0.23251 33.24510 0.58833 8.45910 0.17916 3.21740 1.68% 4.94% +35 85 0.24702 31.75510 0.58520 8.25292 0.16778 3.13159 1.58% 4.91% +35 86 0.33142 25.12361 0.55465 7.11241 0.11393 2.74794 1.17% 2.06% +35 87 0.36486 23.28568 0.53994 6.72865 0.09519 2.56932 0.90% 1.52% +35 88 0.32684 25.63118 0.55884 7.18876 0.11432 2.71563 1.76% 5.53% +35 89 0.29569 26.49218 0.57139 7.62596 0.13292 2.84699 2.31% 6.08% +35 90 0.29188 26.72465 0.56708 7.75783 0.14105 2.90496 2.19% 6.96% +35 91 0.29227 26.06497 0.53342 8.07475 0.17431 3.29087 1.83% 3.56% +35 92 0.30356 26.68126 0.52178 7.97075 0.17466 3.32544 1.33% 3.12% +36 36 0.33027 22.03725 0.59328 5.94754 0.07645 2.15656 1.88% 3.24% +36 37 0.30830 23.28436 0.59693 6.27689 0.09477 2.30706 1.97% 3.20% +36 38 0.29127 24.51435 0.60021 6.50988 0.10852 2.42043 2.33% 4.00% +36 39 0.26477 26.00551 0.59193 7.02098 0.14330 2.69526 2.59% 3.96% +36 40 0.23978 27.35862 0.58483 7.53552 0.17539 2.90630 2.38% 3.88% +36 41 0.22550 28.36250 0.57473 7.92011 0.19978 3.05058 2.16% 4.36% +36 42 0.20120 30.20231 0.56827 8.51133 0.23053 3.21655 2.09% 4.06% +36 43 0.18184 32.19721 0.56506 8.97781 0.25310 3.33910 1.90% 3.99% +36 44 0.15826 35.04051 0.56430 9.57201 0.27744 3.44792 2.01% 3.98% +36 45 0.13550 38.46313 0.56576 10.18368 0.29874 3.53742 1.95% 3.81% +36 46 0.12421 40.60172 0.56659 10.54545 0.30920 3.57469 1.74% 3.73% +36 47 0.18573 31.90527 0.54547 9.35237 0.26880 3.39814 1.08% 1.03% +36 48 0.32210 22.35119 0.47624 7.42592 0.20166 3.11038 1.56% 1.76% +36 49 0.34330 21.53253 0.47069 7.15312 0.18602 3.02680 1.46% 1.39% +36 50 0.33019 22.31542 0.48194 7.30895 0.18787 3.01665 1.39% 1.45% +36 51 0.31539 23.16110 0.48775 7.55299 0.19685 3.03457 1.31% 1.65% +36 52 0.30031 24.08335 0.49753 7.77258 0.20217 3.04522 1.42% 2.31% +36 53 0.41253 19.53197 0.45515 6.27417 0.13232 2.66880 1.35% 1.51% +36 54 0.45899 18.37175 0.46202 5.54664 0.07898 2.22443 1.45% 1.79% +36 55 0.39793 20.54078 0.51531 5.94971 0.08677 2.33637 1.49% 1.92% +36 56 0.37372 21.68057 0.52755 6.22248 0.09873 2.46718 1.60% 2.47% +36 57 0.36458 22.70606 0.50936 6.41716 0.12606 2.58305 1.82% 3.24% +36 58 0.39846 20.72924 0.52944 5.91672 0.07210 2.29114 1.10% 1.14% +36 59 0.40478 20.50741 0.52773 5.85469 0.06749 2.28595 1.02% 1.11% +36 60 0.40810 20.38936 0.52829 5.82056 0.06361 2.27947 0.99% 1.13% +36 61 0.40617 20.48065 0.53208 5.83413 0.06174 2.28964 1.01% 1.16% +36 62 0.40467 20.55495 0.53546 5.84538 0.05986 2.29781 1.07% 1.22% +36 63 0.40271 20.68013 0.53922 5.85764 0.05808 2.30508 1.17% 1.30% +36 64 0.37718 20.55887 0.53177 6.27748 0.09105 2.75011 1.32% 1.34% +36 65 0.39875 20.93637 0.54600 5.88326 0.05525 2.32459 1.33% 1.44% +36 66 0.39356 21.26337 0.55162 5.91830 0.05481 2.34201 1.34% 1.43% +36 67 0.38474 21.81331 0.55924 5.98414 0.05602 2.37489 1.19% 1.31% +36 68 0.37350 22.52448 0.56685 6.08382 0.05965 2.42770 1.05% 1.14% +36 69 0.33921 24.77053 0.58833 6.40328 0.07246 2.54022 0.90% 1.08% +36 70 0.33392 23.71722 0.59223 6.58054 0.07385 2.51370 0.99% 1.36% +36 71 0.31252 25.85560 0.59156 6.65912 0.09592 2.80859 1.72% 2.41% +36 72 0.29951 27.89464 0.58230 6.98890 0.11819 3.02357 1.73% 2.77% +36 73 0.28285 29.15541 0.57814 7.30551 0.13901 3.16723 1.77% 2.93% +36 74 0.27374 29.80634 0.57234 7.52918 0.15391 3.26158 1.58% 3.31% +36 75 0.25698 31.27206 0.56946 7.86862 0.17357 3.36986 1.55% 3.05% +36 76 0.24114 32.82996 0.56878 8.19410 0.19008 3.45022 1.59% 3.14% +36 77 0.22923 34.05884 0.56869 8.46245 0.20207 3.49656 1.49% 3.06% +36 78 0.21686 36.05338 0.57708 8.65568 0.20606 3.48113 1.66% 3.25% +36 79 0.25650 31.61792 0.57542 7.96688 0.16808 3.24598 0.88% 1.19% +36 80 0.30321 26.76007 0.56164 7.36004 0.13516 3.02374 0.91% 1.05% +36 81 0.31160 26.22293 0.56185 7.25789 0.12655 2.94129 0.88% 0.83% +36 82 0.28906 28.05901 0.57558 7.53509 0.13536 2.95130 0.77% 1.01% +36 83 0.28303 28.60003 0.57871 7.64449 0.13825 2.95419 0.89% 1.47% +36 84 0.27485 29.35286 0.58347 7.77407 0.14168 2.95533 1.06% 2.17% +36 85 0.33594 24.90839 0.55769 7.02333 0.10636 2.67790 0.87% 0.93% +36 86 0.39933 21.56917 0.52798 6.33325 0.07269 2.32970 1.05% 0.97% +36 87 0.37692 22.84726 0.54547 6.53052 0.07761 2.34316 0.80% 0.88% +36 88 0.35511 24.12706 0.55611 6.79446 0.08877 2.45209 1.45% 2.46% +36 89 0.34661 23.58254 0.55384 6.98377 0.09956 2.55187 1.37% 2.52% +36 90 0.33335 24.32060 0.55673 7.19546 0.10992 2.63503 1.29% 2.63% +36 91 0.42722 19.66482 0.47121 6.46799 0.10157 2.82509 0.98% 0.96% +36 92 0.43599 19.99765 0.46485 6.36341 0.09916 2.84944 1.19% 1.30% +37 37 0.28984 24.50528 0.60357 6.49448 0.10659 2.37952 2.35% 3.34% +37 38 0.28433 24.97110 0.59859 6.65432 0.11708 2.45679 2.23% 2.90% +37 39 0.25423 26.73360 0.59015 7.24989 0.15561 2.74065 2.53% 3.84% +37 40 0.21935 28.96661 0.58579 7.93705 0.19485 2.98349 2.47% 4.18% +37 41 0.19433 31.03034 0.57963 8.53411 0.22604 3.15060 2.49% 5.39% +37 42 0.17266 33.03281 0.57212 9.13481 0.25522 3.30783 2.46% 6.22% +37 43 0.13996 37.59405 0.57268 9.92196 0.28735 3.47204 2.63% 5.90% +37 44 0.10448 44.64308 0.57449 10.92933 0.32102 3.60987 3.03% 6.70% +37 45 0.64114 13.17415 0.35886 3.75146 0.00000 0.00000 3.63% 6.82% +37 46 0.11382 42.76606 0.56898 10.87468 0.31720 3.59526 1.98% 4.67% +37 47 0.19654 30.91557 0.53938 9.23271 0.26408 3.36763 1.01% 1.12% +37 48 0.40569 19.15059 0.43517 6.42479 0.15914 2.91288 1.55% 2.28% +37 49 0.37459 20.42450 0.45710 6.77711 0.16831 2.93249 1.31% 1.37% +37 50 0.33519 22.21273 0.48268 7.25010 0.18213 2.97479 1.16% 1.20% +37 51 0.29420 24.44378 0.50459 7.81395 0.20122 3.03838 1.15% 1.72% +37 52 0.33971 22.32717 0.48565 7.20968 0.17463 2.89898 1.21% 1.69% +37 53 0.40795 19.83582 0.46814 6.27165 0.12390 2.58700 1.18% 2.05% +37 54 0.42646 19.53719 0.47902 5.91704 0.09452 2.32699 1.35% 1.79% +37 55 0.38735 21.11425 0.52492 6.05130 0.08773 2.32284 1.37% 1.89% +37 56 0.36833 22.04010 0.53238 6.28796 0.09929 2.45619 1.48% 2.39% +37 57 0.34047 23.94452 0.51892 6.76519 0.14060 2.64149 1.72% 3.63% +37 58 0.38967 21.12890 0.52946 6.06446 0.08086 2.37469 0.97% 0.90% +37 59 0.39305 21.02981 0.52807 6.03829 0.07888 2.40171 0.97% 0.91% +37 60 0.39054 21.21069 0.53138 6.05957 0.07808 2.43152 1.03% 0.99% +37 61 0.38445 21.56590 0.53703 6.11400 0.07852 2.46831 1.07% 1.03% +37 62 0.37858 21.91171 0.54256 6.16551 0.07887 2.50242 1.12% 1.07% +37 63 0.37517 22.09671 0.54629 6.19693 0.07854 2.52994 1.17% 1.12% +37 64 0.33337 22.91181 0.54769 6.77956 0.11894 2.94904 1.22% 1.60% +37 65 0.36284 22.94219 0.55863 6.28737 0.07853 2.58132 1.06% 1.04% +37 66 0.35388 23.60544 0.56650 6.35684 0.07962 2.61155 0.92% 0.89% +37 67 0.34324 24.38300 0.57480 6.44684 0.08195 2.64638 0.82% 0.76% +37 68 0.33259 25.22244 0.58248 6.54587 0.08493 2.67527 0.89% 0.96% +37 69 0.31376 26.75998 0.59757 6.71407 0.08867 2.68180 1.05% 1.47% +37 70 0.35849 22.47585 0.57770 6.36627 0.06381 2.39822 0.82% 0.77% +37 71 0.30245 26.72149 0.59155 6.81896 0.10600 2.86895 1.58% 2.40% +37 72 0.29098 28.78520 0.57897 7.15749 0.13005 3.08968 1.79% 3.15% +37 73 0.38135 23.01712 0.58409 5.87452 0.03455 1.94770 34.09% 34.07% +37 74 0.25271 31.92131 0.56873 7.93684 0.17856 3.38806 2.01% 4.69% +37 75 0.24037 33.04239 0.56398 8.23843 0.19566 3.48063 1.96% 5.44% +37 76 0.21740 35.53889 0.56260 8.74313 0.22001 3.59402 2.11% 5.67% +37 77 0.19531 38.43950 0.56456 9.23815 0.24013 3.67617 2.29% 6.34% +37 78 0.20277 38.26961 0.58366 8.91603 0.21357 3.49647 2.33% 4.63% +37 79 0.24556 33.03535 0.58426 8.11951 0.17018 3.22941 1.21% 2.29% +37 80 0.33304 24.92604 0.54996 7.00255 0.11699 2.89178 1.08% 1.79% +37 81 0.32472 25.56224 0.55790 7.09814 0.11738 2.86420 0.86% 0.89% +37 82 0.28604 28.57904 0.58036 7.56438 0.13360 2.91475 0.67% 0.92% +37 83 0.27899 29.14645 0.58253 7.70392 0.13848 2.94001 0.82% 1.55% +37 84 0.29413 27.96700 0.57840 7.51489 0.12747 2.84345 0.86% 1.65% +37 85 0.33721 25.04452 0.56209 6.98553 0.10071 2.60866 0.80% 1.53% +37 86 0.37767 22.81877 0.54410 6.53854 0.07823 2.36464 0.96% 1.06% +37 87 0.35112 24.53141 0.56498 6.77365 0.08390 2.37600 1.06% 1.63% +37 88 0.34494 24.81621 0.56055 6.94149 0.09451 2.48615 0.97% 1.63% +37 89 0.32845 24.69557 0.56467 7.20865 0.10689 2.58791 1.27% 3.01% +37 90 0.29759 26.66447 0.57986 7.61344 0.12255 2.69894 1.62% 3.72% +37 91 0.37422 21.77968 0.49859 7.08074 0.12720 2.99104 0.87% 0.88% +37 92 0.36997 22.91240 0.49699 7.13798 0.13304 3.06582 1.09% 1.23% +38 38 0.26879 25.67425 0.59000 7.00365 0.14121 2.59857 2.26% 2.85% +38 39 0.22038 28.97326 0.58600 7.92692 0.19362 2.92964 2.99% 4.81% +38 40 0.18748 31.66880 0.58254 8.63431 0.22998 3.14842 2.82% 6.50% +38 41 0.15328 35.43397 0.57879 9.49568 0.26793 3.33118 3.18% 8.17% +38 42 0.10736 43.35351 0.58110 10.71939 0.31154 3.53822 3.81% 8.39% +38 43 0.08540 49.86856 0.57481 11.50558 0.33979 3.68317 3.81% 9.23% +38 44 0.63140 13.41364 0.36860 3.78790 0.00000 0.00000 4.01% 11.46% +38 45 0.07577 54.13994 0.57213 12.01867 0.35210 3.73696 3.33% 11.07% +38 46 0.09181 48.76199 0.57615 11.49672 0.33205 3.64474 2.40% 5.70% +38 47 0.18602 32.01164 0.54459 9.46799 0.26939 3.37782 0.96% 1.14% +38 48 0.40534 19.21027 0.43359 6.47920 0.16107 2.90636 1.52% 2.67% +38 49 0.34126 21.89519 0.47689 7.19398 0.18185 2.97882 1.20% 1.13% +38 50 0.28275 25.07992 0.51362 7.93326 0.20364 3.06052 1.20% 1.89% +38 51 0.26192 26.53811 0.52484 8.25762 0.21324 3.08325 1.26% 2.61% +38 52 0.31338 23.73436 0.50359 7.53341 0.18302 2.92794 1.30% 3.01% +38 53 0.34526 22.50324 0.50235 7.01416 0.15239 2.73555 1.79% 3.88% +38 54 0.40204 20.46592 0.48826 6.23688 0.10970 2.43262 1.37% 1.76% +38 55 0.37430 21.64922 0.52664 6.25984 0.09907 2.41484 1.32% 1.69% +38 56 0.33235 23.86408 0.54682 6.75474 0.12082 2.60693 1.61% 2.97% +38 57 0.28983 26.73651 0.53532 7.56579 0.17485 2.80800 2.18% 5.10% +38 58 0.38758 21.17077 0.52062 6.18040 0.09180 2.49750 0.88% 1.03% +38 59 0.38845 21.16373 0.51840 6.19459 0.09315 2.55794 0.96% 1.06% +38 60 0.38353 21.45247 0.52173 6.24928 0.09475 2.61044 1.07% 1.08% +38 61 0.37066 22.15233 0.52988 6.38073 0.09946 2.67976 1.10% 1.20% +38 62 0.36196 22.69292 0.53621 6.46572 0.10183 2.72952 1.13% 1.24% +38 63 0.34968 23.51498 0.54499 6.57836 0.10532 2.78360 1.05% 1.27% +38 64 0.23720 31.07836 0.58294 7.99888 0.17986 3.30130 0.98% 1.61% +38 65 0.32739 25.20258 0.56257 6.77036 0.11004 2.86558 0.88% 1.15% +38 66 0.31635 26.11920 0.57241 6.85698 0.11124 2.89089 0.81% 0.87% +38 67 0.31044 26.77981 0.58004 6.88725 0.10952 2.88856 0.91% 0.85% +38 68 0.30338 27.51680 0.58878 6.93233 0.10784 2.87312 1.06% 1.07% +38 69 0.30857 27.36874 0.59903 6.78909 0.09240 2.71763 1.09% 1.25% +38 70 0.38771 21.11829 0.55954 6.11486 0.05275 2.26621 0.98% 1.71% +38 71 0.27340 29.05829 0.58952 7.29183 0.13708 3.06373 2.00% 3.60% +38 72 0.25898 31.60166 0.56940 7.77647 0.17162 3.33875 2.36% 4.32% +38 73 0.25180 32.09266 0.56004 8.01478 0.18817 3.44163 2.21% 6.48% +38 74 0.22027 35.31658 0.55567 8.70042 0.22406 3.62027 2.67% 7.03% +38 75 0.18604 39.74940 0.55422 9.51176 0.25973 3.77874 3.19% 7.60% +38 76 0.15401 45.45318 0.55608 10.33895 0.28991 3.90205 3.70% 8.39% +38 77 0.16556 43.46761 0.56412 9.98383 0.27033 3.80220 3.04% 7.63% +38 78 0.18214 41.74635 0.59048 9.33658 0.22738 3.54247 3.08% 6.06% +38 79 0.23462 34.49009 0.59198 8.28620 0.17340 3.22249 1.50% 3.05% +38 80 0.33245 25.06581 0.54950 7.03567 0.11804 2.88538 1.15% 2.19% +38 81 0.30922 26.73760 0.56685 7.29201 0.12393 2.89445 0.77% 0.72% +38 82 0.25759 31.22029 0.59493 7.95850 0.14747 2.98208 1.13% 2.02% +38 83 0.25831 31.10766 0.59300 7.99899 0.14868 2.99345 1.23% 2.75% +38 84 0.28636 28.68631 0.58319 7.62865 0.13045 2.85339 0.92% 2.98% +38 85 0.30249 27.60023 0.58269 7.38790 0.11482 2.70508 1.47% 3.44% +38 86 0.36150 23.77965 0.55296 6.72916 0.08553 2.42783 0.89% 1.05% +38 87 0.34932 24.70136 0.56449 6.82442 0.08619 2.39075 0.90% 0.86% +38 88 0.31903 26.53325 0.57458 7.26834 0.10639 2.57298 1.02% 2.46% +38 89 0.27903 28.06342 0.59414 7.80937 0.12682 2.71880 1.79% 4.50% +38 90 0.24715 30.72005 0.60899 8.27896 0.14386 2.82616 2.26% 6.30% +38 91 0.27563 27.55720 0.55571 8.25054 0.16867 3.23054 0.87% 1.54% +38 92 0.26190 30.39527 0.55637 8.49944 0.18172 3.33361 0.70% 1.09% +39 39 0.19448 30.32259 0.56937 8.65718 0.23614 3.15709 3.25% 9.01% +39 40 0.12056 40.15338 0.58418 10.23060 0.29526 3.44800 4.14% 9.79% +39 41 0.65484 12.71407 0.34516 3.64616 0.00000 0.00000 5.04% 11.05% +39 42 0.63153 13.37146 0.36847 3.76919 0.00000 0.00000 4.96% 13.88% +39 43 0.60629 14.07142 0.39371 3.90337 0.00000 0.00000 5.16% 15.25% +39 44 0.60388 14.27080 0.39612 3.90794 0.00000 0.00000 5.15% 15.80% +39 45 0.61034 14.20300 0.38966 3.87873 0.00000 0.00000 4.55% 12.66% +39 46 0.63433 13.64598 0.36567 3.76941 0.00000 0.00000 3.61% 7.27% +39 47 0.13341 39.30717 0.56886 10.52349 0.29773 3.49446 1.32% 2.73% +39 48 0.27949 24.87346 0.49838 8.10758 0.22213 3.17607 1.17% 1.34% +39 49 0.25732 26.56417 0.51986 8.35432 0.22282 3.16834 1.15% 1.84% +39 50 0.21681 29.90032 0.54544 8.95578 0.23775 3.22290 1.57% 4.27% +39 51 0.21905 29.84792 0.54503 8.95484 0.23592 3.19753 1.37% 4.38% +39 52 0.24333 28.15320 0.53885 8.55311 0.21782 3.10246 1.64% 4.67% +39 53 0.27692 26.15446 0.53220 7.99279 0.19088 2.95075 2.09% 5.53% +39 54 0.35130 22.53396 0.50294 6.96466 0.14575 2.68120 1.47% 2.55% +39 55 0.31627 24.56770 0.54102 7.06884 0.14271 2.74103 1.68% 2.99% +39 56 0.27703 27.14506 0.55553 7.62694 0.16745 2.92913 1.95% 5.35% +39 57 0.20236 33.52647 0.56305 9.13688 0.23459 3.11657 3.42% 7.30% +39 58 0.30589 25.40865 0.53873 7.30495 0.15538 2.96836 0.85% 1.21% +39 59 0.29541 26.14769 0.53757 7.49407 0.16702 3.08013 0.79% 0.92% +39 60 0.28107 27.31149 0.54241 7.69925 0.17652 3.16865 0.90% 0.99% +39 61 0.26613 28.67893 0.54986 7.89548 0.18402 3.23980 0.79% 0.97% +39 62 0.25329 30.04966 0.55597 8.06815 0.19075 3.30465 0.78% 0.97% +39 63 0.24311 31.30954 0.56110 8.20276 0.19579 3.35856 0.89% 1.17% +39 64 0.14353 45.88587 0.58881 9.89708 0.26766 3.73783 2.42% 4.32% +39 65 0.24308 32.03105 0.56898 8.11254 0.18794 3.37065 1.14% 2.12% +39 66 0.25380 31.27068 0.57148 7.89199 0.17472 3.32268 1.14% 2.12% +39 67 0.26098 30.90237 0.57812 7.70866 0.16091 3.25708 1.22% 1.79% +39 68 0.26912 30.35818 0.58547 7.51727 0.14541 3.16375 1.30% 1.72% +39 69 0.28760 29.08944 0.59529 7.15626 0.11711 2.95154 1.16% 1.47% +39 70 0.35591 22.89025 0.57141 6.46819 0.07268 2.55519 0.99% 0.99% +39 71 0.23787 32.33625 0.57623 8.02514 0.18591 3.38681 2.55% 6.65% +39 72 0.21980 35.43401 0.54915 8.74506 0.23104 3.65556 2.99% 7.81% +39 73 0.19944 37.73969 0.54122 9.30559 0.25934 3.79314 3.28% 10.36% +39 74 0.15507 44.75427 0.53998 10.48531 0.30494 3.98427 4.23% 10.24% +39 75 0.14683 46.40373 0.53818 10.78216 0.31499 4.03041 3.98% 12.63% +39 76 0.11255 56.43670 0.55002 11.72065 0.33743 4.10356 4.94% 11.47% +39 77 0.14062 48.67455 0.56004 10.75387 0.29934 3.93301 3.71% 10.93% +39 78 0.17496 42.89298 0.58331 9.62211 0.24173 3.62306 2.88% 9.15% +39 79 0.20745 37.95700 0.59246 8.85564 0.20009 3.37677 1.89% 4.06% +39 80 0.28181 28.83148 0.56818 7.72735 0.15001 3.09387 0.77% 0.77% +39 81 0.27576 29.42057 0.57769 7.78443 0.14655 3.05137 0.80% 2.00% +39 82 0.22487 34.68995 0.60288 8.53060 0.17224 3.13908 1.70% 4.14% +39 83 0.23718 33.31055 0.59824 8.37143 0.16458 3.10181 1.57% 4.27% +39 84 0.26045 30.98271 0.59142 8.03934 0.14813 2.98211 1.19% 5.23% +39 85 0.27365 29.97029 0.59246 7.82259 0.13390 2.85669 1.50% 5.24% +39 86 0.31347 26.89567 0.57666 7.31580 0.10987 2.64725 1.06% 2.09% +39 87 0.31002 27.32626 0.58177 7.33742 0.10822 2.59657 1.04% 1.42% +39 88 0.25553 31.80045 0.60422 8.13476 0.14025 2.83669 1.88% 5.04% +39 89 0.21746 33.81015 0.62231 8.71114 0.16023 2.95761 2.49% 7.68% +39 90 0.18690 37.84037 0.63506 9.24005 0.17804 3.05736 3.15% 10.05% +39 91 0.13998 46.22661 0.61577 10.48035 0.24426 3.63982 2.21% 6.41% +39 92 0.13408 51.34119 0.60480 10.86101 0.26112 3.74704 2.34% 6.22% +40 40 0.63729 13.03702 0.36271 3.71629 0.00000 0.00000 5.52% 12.17% +40 41 0.61143 13.81115 0.38857 3.83021 0.00000 0.00000 5.87% 15.52% +40 42 0.58363 14.74255 0.41637 3.96547 0.00000 0.00000 6.45% 16.81% +40 43 0.56713 15.35422 0.43287 4.05800 0.00000 0.00000 6.58% 17.55% +40 44 0.57942 15.10302 0.42058 3.99894 0.00000 0.00000 6.18% 18.10% +40 45 0.59470 14.74793 0.40530 3.93452 0.00000 0.00000 5.28% 14.44% +40 46 0.62474 13.96687 0.37526 3.80463 0.00000 0.00000 3.78% 9.30% +40 47 0.09948 47.63498 0.58141 11.33708 0.31911 3.57604 1.66% 3.43% +40 48 0.21247 29.76917 0.53291 9.13223 0.25462 3.31024 1.04% 1.03% +40 49 0.20155 31.16804 0.54630 9.25414 0.25214 3.29610 1.09% 2.64% +40 50 0.15972 36.57842 0.57230 9.96096 0.26798 3.35494 1.80% 4.72% +40 51 0.16214 36.46211 0.57282 9.94811 0.26504 3.32278 1.59% 5.20% +40 52 0.20146 31.88216 0.55635 9.26620 0.24219 3.22054 1.64% 6.39% +40 53 0.22597 29.87596 0.55230 8.82460 0.22173 3.10610 2.11% 6.21% +40 54 0.28370 26.11347 0.53036 7.93556 0.18594 2.90463 1.54% 2.70% +40 55 0.26439 27.63896 0.54815 7.93374 0.18746 3.01203 1.88% 3.66% +40 56 0.21324 32.13778 0.56698 8.75984 0.21978 3.22028 2.24% 6.69% +40 57 0.15355 39.51706 0.57822 10.16434 0.26823 3.28582 3.41% 10.47% +40 58 0.21786 32.01729 0.55965 8.74525 0.22249 3.33494 0.93% 2.47% +40 59 0.18458 36.21144 0.56927 9.35144 0.24615 3.48211 0.86% 1.80% +40 60 0.16657 39.29680 0.57506 9.69365 0.25837 3.57122 1.08% 2.21% +40 61 0.15288 42.28067 0.57990 9.95755 0.26721 3.64120 1.40% 2.80% +40 62 0.15248 42.90455 0.57986 9.95684 0.26766 3.67525 1.59% 3.63% +40 63 0.15373 43.24041 0.58061 9.90314 0.26566 3.69612 1.68% 4.05% +40 64 0.08267 69.58236 0.59147 11.55236 0.32585 3.99275 3.78% 8.59% +40 65 0.18240 39.22360 0.57946 9.22046 0.23814 3.62852 1.29% 3.33% +40 66 0.19488 37.80745 0.58275 8.90980 0.22237 3.57471 1.26% 2.65% +40 67 0.21408 35.53165 0.58458 8.50257 0.20134 3.48710 1.17% 1.93% +40 68 0.23254 33.62302 0.58998 8.11180 0.17748 3.36524 1.11% 1.46% +40 69 0.25898 31.13801 0.59965 7.58587 0.14138 3.13616 0.96% 1.39% +40 70 0.33470 23.49802 0.57348 6.76070 0.09183 2.77524 1.13% 1.12% +40 71 0.16976 41.16090 0.58843 9.21884 0.24182 3.67873 2.95% 8.12% +40 72 0.15040 46.58317 0.55512 10.27406 0.29447 3.93491 3.78% 9.89% +40 73 0.13625 49.71587 0.54876 10.77732 0.31499 4.03161 4.03% 12.92% +40 74 0.10198 61.00089 0.54438 11.96813 0.35363 4.19008 4.91% 14.64% +40 75 0.11206 57.01732 0.54837 11.60286 0.33958 4.13459 4.76% 16.23% +40 76 0.10176 61.80454 0.55948 11.81996 0.33877 4.11497 4.73% 13.99% +40 77 0.10673 60.41615 0.57349 11.49003 0.31977 4.01651 4.22% 11.07% +40 78 0.13352 52.88106 0.59686 10.43298 0.26962 3.74984 3.30% 9.44% +40 79 0.16878 44.49216 0.60701 9.48921 0.22421 3.49968 1.90% 3.71% +40 80 0.23607 32.85444 0.59119 8.30816 0.17274 3.22352 0.68% 0.72% +40 81 0.22697 34.16317 0.60256 8.40574 0.17047 3.19347 0.94% 2.42% +40 82 0.17906 41.45136 0.62370 9.20489 0.19724 3.27976 2.21% 4.73% +40 83 0.19144 39.66622 0.62113 8.99817 0.18744 3.22930 1.87% 4.76% +40 84 0.20970 37.24120 0.61839 8.68431 0.17191 3.12776 1.71% 6.14% +40 85 0.22204 35.87892 0.61973 8.46331 0.15824 3.01800 1.99% 5.94% +40 86 0.25452 32.26642 0.60973 7.99150 0.13575 2.83894 1.25% 2.43% +40 87 0.25758 32.19676 0.60929 7.95252 0.13313 2.78973 1.11% 2.05% +40 88 0.19940 39.40226 0.63033 8.92515 0.17026 3.03348 2.29% 6.78% +40 89 0.15776 44.19614 0.64936 9.61749 0.19289 3.16064 3.30% 9.73% +40 90 0.11553 56.77944 0.66262 10.52611 0.22185 3.31158 5.03% 11.42% +40 91 0.08280 73.04203 0.62405 11.94113 0.29314 3.88023 3.52% 11.88% +40 92 0.67240 13.97613 0.32760 4.03961 0.00000 0.00000 5.01% 11.67% +41 41 0.58009 14.79777 0.41991 3.96390 0.00000 0.00000 6.86% 18.51% +41 42 0.55780 15.72070 0.44220 4.06538 0.00000 0.00000 7.63% 19.47% +41 43 0.55405 15.91787 0.44595 4.10740 0.00000 0.00000 7.03% 17.96% +41 44 0.57656 15.30200 0.42344 4.00580 0.00000 0.00000 6.39% 19.02% +41 45 0.58978 15.00504 0.41022 3.95134 0.00000 0.00000 5.59% 15.50% +41 46 0.61796 14.24836 0.38204 3.83141 0.00000 0.00000 4.04% 9.73% +41 47 0.09242 49.80274 0.58209 11.59886 0.32550 3.60335 1.78% 4.08% +41 48 0.17943 33.18077 0.54850 9.74124 0.27207 3.38527 0.94% 1.15% +41 49 0.16386 35.62695 0.56315 9.96919 0.27300 3.39005 1.36% 3.56% +41 50 0.13520 40.65005 0.58041 10.52803 0.28439 3.43313 2.06% 5.22% +41 51 0.13214 41.55602 0.58406 10.61683 0.28380 3.41022 2.10% 5.99% +41 52 0.15255 38.16757 0.57936 10.19256 0.26808 3.33542 2.27% 7.82% +41 53 0.19073 33.25162 0.56647 9.48789 0.24280 3.20527 1.93% 7.01% +41 54 0.22767 30.25023 0.55476 8.84800 0.21757 3.06175 1.53% 3.46% +41 55 0.21482 31.59621 0.55882 8.85775 0.22636 3.21374 1.98% 5.04% +41 56 0.14185 41.74517 0.58623 10.24245 0.27192 3.46852 3.30% 7.54% +41 57 0.11185 47.64042 0.58839 11.26277 0.29977 3.42648 4.14% 12.25% +41 58 0.14650 41.65561 0.57643 10.23512 0.27707 3.59520 1.32% 5.22% +41 59 0.11103 50.74392 0.58374 11.10971 0.30524 3.74999 2.25% 5.52% +41 60 0.10015 55.21907 0.58405 11.42825 0.31580 3.82712 2.78% 5.89% +41 61 0.09831 56.88063 0.58316 11.48797 0.31853 3.87038 2.96% 6.65% +41 62 0.10365 55.67103 0.58143 11.33349 0.31492 3.88652 2.86% 6.47% +41 63 0.11799 51.63918 0.57966 10.91469 0.30235 3.86490 2.42% 5.54% +41 64 0.07459 74.59761 0.58741 11.93755 0.33800 4.05611 4.06% 12.28% +41 65 0.15677 43.54266 0.57757 9.87834 0.26565 3.76247 1.72% 4.27% +41 66 0.17988 39.90507 0.57631 9.33985 0.24381 3.68782 1.44% 3.29% +41 67 0.19876 37.49059 0.57804 8.90845 0.22320 3.60730 1.30% 2.01% +41 68 0.22314 34.71165 0.58255 8.38033 0.19431 3.47042 1.11% 1.88% +41 69 0.24941 32.18186 0.59343 7.81996 0.15716 3.25139 0.99% 2.09% +41 70 0.31093 25.23375 0.57692 7.07937 0.11214 2.96776 1.14% 1.25% +41 71 0.14175 47.70512 0.58089 10.00566 0.27736 3.84514 3.33% 10.15% +41 72 0.12661 52.61519 0.54783 11.11082 0.32556 4.07187 4.23% 13.94% +41 73 0.10934 58.47638 0.54010 11.79994 0.35056 4.18540 4.81% 15.36% +41 74 0.09496 64.67809 0.54164 12.31554 0.36341 4.23394 5.40% 17.11% +41 75 0.09765 63.74489 0.54914 12.12966 0.35321 4.18717 5.36% 16.72% +41 76 0.09645 64.95689 0.56073 12.03043 0.34283 4.12913 4.92% 14.71% +41 77 0.09889 64.30545 0.57352 11.79294 0.32759 4.04716 4.57% 12.12% +41 78 0.12461 56.04982 0.59726 10.71113 0.27814 3.78502 3.60% 9.54% +41 79 0.15882 46.84887 0.60753 9.74682 0.23365 3.54440 2.08% 4.03% +41 80 0.21996 34.78430 0.59447 8.60355 0.18556 3.29778 0.72% 1.25% +41 81 0.21425 35.74299 0.60395 8.65740 0.18180 3.26571 1.04% 3.56% +41 82 0.17442 42.06831 0.61962 9.37858 0.20596 3.33200 2.01% 6.01% +41 83 0.17359 42.63053 0.62348 9.38526 0.20293 3.31968 2.43% 5.91% +41 84 0.18497 40.96272 0.62442 9.16282 0.19061 3.23595 2.38% 7.02% +41 85 0.20445 38.18751 0.62218 8.82018 0.17337 3.11269 1.99% 6.94% +41 86 0.23029 34.86648 0.61538 8.41831 0.15433 2.96475 1.21% 3.81% +41 87 0.22578 35.71402 0.61772 8.49749 0.15650 2.94730 1.36% 3.12% +41 88 0.16514 45.50612 0.63842 9.62451 0.19644 3.18718 3.01% 8.57% +41 89 0.12486 52.93939 0.65638 10.35387 0.21876 3.30574 4.18% 11.69% +41 90 0.10580 60.71648 0.66006 10.85425 0.23414 3.38247 5.02% 15.04% +41 91 0.05176 118.00056 0.61927 13.16708 0.32897 4.04719 5.71% 16.22% +41 92 0.65041 14.65853 0.34959 4.14624 0.00000 0.00000 6.18% 15.57% +42 42 0.54894 16.14827 0.45106 4.10141 0.00000 0.00000 7.74% 17.95% +42 43 0.55368 16.03524 0.44632 4.10932 0.00000 0.00000 7.17% 17.37% +42 44 0.57250 15.55272 0.42750 4.02119 0.00000 0.00000 6.55% 18.90% +42 45 0.58425 15.28714 0.41575 3.97532 0.00000 0.00000 5.76% 15.36% +42 46 0.61213 14.50847 0.38787 3.85938 0.00000 0.00000 4.03% 9.07% +42 47 0.08496 52.21991 0.58195 11.90492 0.33309 3.64057 1.73% 4.05% +42 48 0.15971 35.50742 0.55440 10.20879 0.28589 3.45127 0.96% 1.53% +42 49 0.13441 40.15852 0.57349 10.65205 0.29210 3.47927 1.69% 3.97% +42 50 0.11371 45.16834 0.58638 11.10207 0.29992 3.50912 2.32% 5.54% +42 51 0.09831 50.20179 0.59699 11.47260 0.30470 3.49955 2.66% 7.06% +42 52 0.11290 46.28276 0.59634 11.09868 0.29077 3.43450 2.75% 7.70% +42 53 0.14432 39.65462 0.58725 10.42567 0.26844 3.32289 2.19% 7.10% +42 54 0.18576 34.45841 0.57157 9.65207 0.24267 3.18640 1.38% 3.94% +42 55 0.16871 36.34821 0.56839 9.89332 0.26290 3.39684 2.02% 5.86% +42 56 0.11849 45.89660 0.58587 10.97906 0.29564 3.59345 2.60% 10.16% +42 57 0.65217 14.05286 0.34783 3.62855 0.00000 0.00000 5.68% 13.12% +42 58 0.07806 62.53500 0.59054 12.16437 0.33140 3.83780 2.92% 7.02% +42 59 0.64836 13.73297 0.35164 3.94472 0.00000 0.00000 3.67% 8.44% +42 60 0.07204 68.36907 0.58466 12.46105 0.34330 3.95814 3.47% 8.71% +42 61 0.65037 13.62226 0.34963 4.00116 0.00000 0.00000 3.48% 7.53% +42 62 0.09297 59.04235 0.58050 11.77845 0.32653 3.95412 2.70% 7.03% +42 63 0.09963 57.24384 0.58042 11.55281 0.31995 3.95388 2.61% 5.67% +42 64 0.63067 13.89383 0.36933 4.18695 0.00000 0.00000 4.70% 12.10% +42 65 0.14483 45.29689 0.57386 10.31729 0.28131 3.84725 1.71% 3.76% +42 66 0.17298 40.40222 0.56950 9.66207 0.25752 3.76782 1.33% 2.79% +42 67 0.20103 36.60071 0.56706 9.05568 0.23191 3.67033 1.12% 2.34% +42 68 0.22090 34.56598 0.57195 8.60000 0.20715 3.55662 1.05% 2.09% +42 69 0.24324 32.54621 0.58271 8.08913 0.17405 3.37130 1.10% 2.44% +42 70 0.29857 26.17567 0.56823 7.37247 0.13320 3.14923 1.25% 1.51% +42 71 0.10318 60.16356 0.57218 11.34622 0.32465 4.05942 4.43% 11.62% +42 72 0.10033 61.20542 0.54484 12.13698 0.35483 4.20706 4.73% 16.71% +42 73 0.08293 71.04380 0.54389 12.84282 0.37319 4.27778 5.40% 16.26% +42 74 0.08181 72.80851 0.54745 12.84477 0.37074 4.26578 5.69% 17.99% +42 75 0.09165 67.24749 0.55520 12.35494 0.35315 4.18917 5.30% 18.40% +42 76 0.08927 69.08309 0.56488 12.31961 0.34585 4.14479 5.00% 14.70% +42 77 0.09009 69.27271 0.57540 12.16124 0.33451 4.08056 4.71% 12.16% +42 78 0.11809 58.24685 0.59523 11.01050 0.28668 3.83042 3.41% 8.32% +42 79 0.15508 47.43730 0.60288 9.96740 0.24204 3.59413 1.82% 3.64% +42 80 0.21451 35.18782 0.58976 8.82497 0.19574 3.36214 0.71% 1.50% +42 81 0.20134 37.19500 0.60296 8.99371 0.19570 3.35153 1.26% 4.12% +42 82 0.16989 42.36168 0.61493 9.60972 0.21518 3.38826 1.80% 6.66% +42 83 0.17973 40.92093 0.61539 9.41392 0.20488 3.33588 1.66% 7.84% +42 84 0.16067 45.10285 0.62883 9.73552 0.21050 3.34279 2.89% 7.15% +42 85 0.17881 41.91807 0.62731 9.38045 0.19388 3.23247 2.39% 6.51% +42 86 0.20356 38.11436 0.62098 8.96076 0.17546 3.10032 1.49% 4.05% +42 87 0.20228 38.56533 0.61975 9.02209 0.17797 3.08664 1.46% 4.26% +42 88 0.12905 54.72805 0.64477 10.50990 0.22618 3.35476 4.01% 9.38% +42 89 0.10439 61.04678 0.65737 10.94677 0.23824 3.41862 4.56% 14.63% +42 90 0.72540 12.95132 0.27460 3.58299 0.00000 0.00000 6.53% 16.15% +42 91 0.63668 15.04928 0.36332 4.19884 0.00000 0.00000 7.05% 15.68% +42 92 0.62808 15.48370 0.37192 4.25473 0.00000 0.00000 7.10% 16.49% +43 43 0.55362 16.10043 0.44638 4.10609 0.00000 0.00000 7.03% 17.52% +43 44 0.56891 15.70407 0.43109 4.03920 0.00000 0.00000 6.73% 17.08% +43 45 0.57921 15.50766 0.42079 3.99376 0.00000 0.00000 5.83% 14.35% +43 46 0.60238 14.86028 0.39762 3.89593 0.00000 0.00000 4.12% 7.61% +43 47 0.07778 55.46950 0.58258 12.17294 0.33964 3.66571 1.87% 3.81% +43 48 0.13289 39.94477 0.56693 10.78094 0.30019 3.50958 0.96% 1.83% +43 49 0.10350 47.61205 0.58621 11.38923 0.31028 3.55413 1.94% 4.78% +43 50 0.10166 48.67067 0.59019 11.44305 0.30815 3.54409 2.24% 7.41% +43 51 0.08182 56.94977 0.60224 11.95693 0.31594 3.53987 2.54% 8.05% +43 52 0.07781 59.89053 0.60856 12.04892 0.31363 3.52404 3.13% 7.56% +43 53 0.10440 49.29990 0.60394 11.33917 0.29167 3.42300 2.33% 6.60% +43 54 0.13853 42.11474 0.59301 10.58910 0.26845 3.30654 1.43% 4.07% +43 55 0.11371 46.69951 0.58315 11.18509 0.30314 3.58373 2.39% 5.50% +43 56 0.65070 13.73240 0.34930 3.81578 0.00000 0.00000 3.87% 10.89% +43 57 0.63655 14.52116 0.36345 3.70589 0.00000 0.00000 5.70% 15.56% +43 58 0.63582 14.10774 0.36418 3.97316 0.00000 0.00000 4.02% 9.67% +43 59 0.63321 14.15528 0.36679 4.01866 0.00000 0.00000 4.02% 8.92% +43 60 0.63686 14.01886 0.36314 4.03650 0.00000 0.00000 3.75% 8.59% +43 61 0.64536 13.75148 0.35464 4.03208 0.00000 0.00000 3.32% 7.21% +43 62 0.64941 13.62536 0.35059 4.04305 0.00000 0.00000 3.29% 6.27% +43 63 0.09869 57.81289 0.57783 11.62724 0.32349 3.97915 2.47% 5.20% +43 64 0.62856 13.88906 0.37144 4.20974 0.00000 0.00000 4.86% 13.83% +43 65 0.14412 45.61146 0.57162 10.36654 0.28427 3.87125 1.49% 3.40% +43 66 0.17065 40.96101 0.56781 9.73670 0.26155 3.79735 1.20% 2.93% +43 67 0.19470 37.64852 0.56655 9.19588 0.23874 3.71366 1.07% 2.59% +43 68 0.20459 36.80222 0.57421 8.90670 0.22120 3.63399 1.11% 2.32% +43 69 0.22487 34.74389 0.58367 8.42078 0.19146 3.47655 1.04% 2.85% +43 70 0.26846 28.56044 0.57157 7.80885 0.15997 3.33522 1.21% 1.73% +43 71 0.09686 63.47137 0.56820 11.54971 0.33494 4.12879 4.21% 13.44% +43 72 0.08896 67.37086 0.54152 12.61842 0.36952 4.28671 4.87% 15.64% +43 73 0.61334 14.58144 0.38666 4.32855 0.00000 0.00000 5.54% 16.86% +43 74 0.62144 14.42020 0.37856 4.28302 0.00000 0.00000 5.60% 17.12% +43 75 0.09057 68.93228 0.55722 12.37586 0.35222 4.18493 5.28% 16.35% +43 76 0.08911 70.73071 0.56422 12.34258 0.34667 4.15027 5.03% 14.94% +43 77 0.09111 69.89654 0.57282 12.16338 0.33607 4.09195 4.64% 10.92% +43 78 0.12335 56.98850 0.58718 10.94336 0.28947 3.85800 2.88% 6.63% +43 79 0.15802 47.40927 0.59673 9.94232 0.24526 3.62238 1.61% 3.04% +43 80 0.19804 37.90644 0.59594 9.07896 0.20603 3.41720 0.82% 1.93% +43 81 0.18655 39.80857 0.60651 9.25763 0.20694 3.41213 1.37% 5.20% +43 82 0.15481 45.81813 0.61803 9.91883 0.22716 3.45140 2.15% 6.84% +43 83 0.15761 45.47684 0.62071 9.85626 0.22168 3.41643 2.13% 7.74% +43 84 0.15134 47.19645 0.62689 9.97854 0.22177 3.39926 2.59% 7.93% +43 85 0.15592 46.55021 0.63057 9.86684 0.21351 3.33725 2.63% 6.60% +43 86 0.17756 42.47956 0.62738 9.44546 0.19506 3.21812 1.78% 4.34% +43 87 0.17615 42.86145 0.62424 9.55452 0.19961 3.21857 1.67% 5.24% +43 88 0.11480 59.77856 0.64078 10.95222 0.24442 3.45852 4.19% 9.92% +43 89 0.72503 12.85990 0.27497 3.59499 0.00000 0.00000 5.75% 14.09% +43 90 0.71599 13.15550 0.28401 3.63637 0.00000 0.00000 6.48% 15.03% +43 91 0.03002 228.83161 0.59632 14.77412 0.37366 4.25327 7.45% 17.37% +43 92 0.03803 162.56683 0.58216 14.99219 0.37981 4.29956 7.49% 15.68% +44 44 0.56624 15.92795 0.43376 4.03664 0.00000 0.00000 6.69% 16.12% +44 45 0.59128 15.16092 0.40872 3.94043 0.00000 0.00000 5.09% 13.96% +44 46 0.61297 14.60837 0.38703 3.84466 0.00000 0.00000 3.82% 7.72% +44 47 0.07351 57.79289 0.58727 12.29668 0.33921 3.65188 2.13% 4.42% +44 48 0.10272 47.12988 0.58344 11.46519 0.31385 3.55151 1.39% 2.96% +44 49 0.09757 49.46482 0.58943 11.57767 0.31300 3.55795 2.03% 6.57% +44 50 0.09419 51.19823 0.59465 11.66212 0.31116 3.54777 2.48% 8.90% +44 51 0.66065 13.77109 0.33935 3.61629 0.00000 0.00000 3.44% 8.65% +44 52 0.66380 13.77411 0.33620 3.60203 0.00000 0.00000 3.69% 7.91% +44 53 0.07679 60.73707 0.61242 12.14493 0.31080 3.50073 2.64% 6.72% +44 54 0.10851 49.45544 0.60284 11.35456 0.28865 3.39392 1.55% 4.43% +44 55 0.09160 53.04125 0.58712 11.87748 0.32127 3.65843 2.18% 7.72% +44 56 0.62976 14.42850 0.37024 3.90661 0.00000 0.00000 4.65% 12.10% +44 57 0.63274 14.73794 0.36726 3.71588 0.00000 0.00000 5.60% 15.16% +44 58 0.63520 14.20232 0.36480 3.97603 0.00000 0.00000 3.87% 9.27% +44 59 0.63809 14.08885 0.36191 3.99808 0.00000 0.00000 3.58% 8.29% +44 60 0.06331 74.94755 0.58288 12.89769 0.35381 4.00764 3.39% 7.47% +44 61 0.64726 13.78633 0.35274 4.02129 0.00000 0.00000 3.19% 6.27% +44 62 0.08903 60.98247 0.58102 11.96601 0.32996 3.97423 2.48% 5.49% +44 63 0.10691 54.49509 0.57817 11.41837 0.31492 3.94243 1.99% 4.62% +44 64 0.62606 14.05626 0.37394 4.21719 0.00000 0.00000 4.75% 12.03% +44 65 0.15013 44.24877 0.57009 10.27475 0.27978 3.85096 1.31% 3.39% +44 66 0.17287 40.53941 0.56650 9.74072 0.26063 3.79233 1.15% 2.97% +44 67 0.18904 38.48714 0.56756 9.34847 0.24340 3.73091 1.12% 2.91% +44 68 0.20016 37.40671 0.57237 9.05329 0.22747 3.66325 1.08% 2.70% +44 69 0.21046 36.51768 0.58055 8.76264 0.20899 3.56744 1.14% 3.06% +44 70 0.24307 30.85010 0.56857 8.29434 0.18836 3.50138 1.07% 1.69% +44 71 0.09621 63.82298 0.57175 11.60881 0.33204 4.10685 4.20% 13.10% +44 72 0.09487 64.21275 0.55022 12.33235 0.35491 4.21557 4.99% 16.45% +44 73 0.09228 66.55967 0.55573 12.35867 0.35200 4.19397 5.17% 16.49% +44 74 0.62536 14.43688 0.37464 4.25500 0.00000 0.00000 5.66% 15.02% +44 75 0.63506 14.19853 0.36494 4.21013 0.00000 0.00000 5.45% 15.64% +44 76 0.62957 14.42830 0.37043 4.22436 0.00000 0.00000 5.79% 12.51% +44 77 0.09330 69.20926 0.57625 12.09012 0.33045 4.06395 4.16% 9.59% +44 78 0.13054 54.98137 0.59101 10.73487 0.27845 3.79849 2.68% 7.20% +44 79 0.15080 49.49141 0.60163 10.10852 0.24757 3.61704 2.04% 3.83% +44 80 0.17772 41.44325 0.60444 9.46314 0.21784 3.46264 1.38% 3.17% +44 81 0.16850 43.29459 0.61332 9.61578 0.21818 3.46026 1.99% 6.19% +44 82 0.13582 50.60426 0.62262 10.38275 0.24156 3.50600 2.76% 8.17% +44 83 0.13827 50.03175 0.62425 10.33650 0.23748 3.48488 2.70% 8.32% +44 84 0.14470 48.55496 0.62493 10.20847 0.23037 3.43875 2.54% 8.57% +44 85 0.13755 50.90748 0.63160 10.35203 0.23085 3.42487 2.92% 6.65% +44 86 0.16199 45.30277 0.62703 9.84527 0.21099 3.30794 1.91% 4.70% +44 87 0.14430 49.53163 0.62956 10.29939 0.22614 3.35415 2.23% 5.91% +44 88 0.10021 66.01269 0.63904 11.45130 0.26076 3.53838 4.52% 12.15% +44 89 0.71965 13.02794 0.28035 3.61719 0.00000 0.00000 5.54% 13.68% +44 90 0.71887 13.11562 0.28113 3.61735 0.00000 0.00000 5.71% 14.48% +44 91 0.63412 15.16626 0.36588 4.20567 0.00000 0.00000 6.84% 17.04% +44 92 0.62964 15.49243 0.37036 4.24396 0.00000 0.00000 6.58% 15.02% +45 45 0.60033 14.95288 0.39967 3.89340 0.00000 0.00000 4.35% 10.65% +45 46 0.62878 14.20448 0.37122 3.76692 0.00000 0.00000 3.28% 7.11% +45 47 0.06733 61.58892 0.59419 12.45333 0.33848 3.63185 2.28% 4.85% +45 48 0.08262 54.47071 0.59452 11.98554 0.32286 3.57307 2.01% 4.20% +45 49 0.09242 51.33395 0.59430 11.72132 0.31328 3.54653 2.28% 8.97% +45 50 0.07555 59.57871 0.60351 12.19140 0.32094 3.57592 3.03% 10.26% +45 51 0.65112 14.14436 0.34888 3.64651 0.00000 0.00000 3.62% 8.78% +45 52 0.65383 14.15619 0.34617 3.63798 0.00000 0.00000 3.68% 7.93% +45 53 0.66906 13.77999 0.33094 3.57246 0.00000 0.00000 2.94% 6.62% +45 54 0.07941 62.18175 0.61313 12.17246 0.30747 3.47169 1.83% 4.68% +45 55 0.64445 14.11669 0.35555 3.78676 0.00000 0.00000 3.22% 8.75% +45 56 0.63321 14.40670 0.36679 3.88976 0.00000 0.00000 4.18% 11.31% +45 57 0.63140 14.87657 0.36860 3.71533 0.00000 0.00000 5.08% 11.63% +45 58 0.64965 13.87840 0.35035 3.91045 0.00000 0.00000 2.96% 6.37% +45 59 0.65478 13.71292 0.34522 3.92244 0.00000 0.00000 2.72% 5.41% +45 60 0.08551 60.71371 0.58752 12.05931 0.32697 3.89514 2.17% 5.06% +45 61 0.09824 56.08231 0.58514 11.66497 0.31661 3.88508 1.82% 4.16% +45 62 0.11354 51.53319 0.58148 11.23439 0.30497 3.86803 1.50% 3.75% +45 63 0.13079 47.40907 0.57699 10.78697 0.29222 3.84494 1.28% 3.15% +45 64 0.64490 13.62658 0.35510 4.13845 0.00000 0.00000 3.95% 11.58% +45 65 0.16788 40.86478 0.56849 9.90023 0.26363 3.77885 1.03% 2.81% +45 66 0.18077 39.30453 0.56854 9.58094 0.25069 3.74237 1.03% 2.58% +45 67 0.18982 38.41548 0.57063 9.34603 0.23955 3.70640 1.06% 2.65% +45 68 0.19222 38.52468 0.57510 9.24250 0.23268 3.68098 1.14% 2.53% +45 69 0.20115 37.65571 0.57890 9.01580 0.21995 3.62035 1.21% 3.03% +45 70 0.21327 34.07522 0.57127 8.87006 0.21546 3.63386 0.96% 1.32% +45 71 0.09301 65.66148 0.58000 11.65409 0.32700 4.07703 4.11% 10.72% +45 72 0.10150 61.28130 0.55970 12.00327 0.33880 4.14501 4.02% 13.39% +45 73 0.62654 14.47129 0.37346 4.25731 0.00000 0.00000 5.65% 11.33% +45 74 0.63054 14.41164 0.36946 4.23271 0.00000 0.00000 5.59% 11.50% +45 75 0.63899 14.20944 0.36101 4.18955 0.00000 0.00000 5.17% 10.86% +45 76 0.09667 66.37340 0.57406 12.05150 0.32927 4.07046 4.02% 10.27% +45 77 0.11840 57.44618 0.58255 11.24159 0.29904 3.92685 2.96% 8.53% +45 78 0.12692 56.38311 0.59766 10.81029 0.27543 3.77421 2.80% 5.41% +45 79 0.15071 49.74022 0.60504 10.11509 0.24424 3.59117 2.07% 4.49% +45 80 0.16179 44.39171 0.61113 9.80169 0.22708 3.49416 1.89% 4.45% +45 81 0.15659 45.97312 0.61769 9.89005 0.22572 3.48442 2.28% 7.39% +45 82 0.12356 54.59424 0.62450 10.73475 0.25194 3.54675 3.12% 8.54% +45 83 0.12483 54.15856 0.62556 10.72052 0.24962 3.53622 2.97% 8.34% +45 84 0.13161 52.08161 0.62527 10.58334 0.24311 3.49723 2.66% 8.46% +45 85 0.12369 54.82146 0.63132 10.76518 0.24498 3.49314 3.05% 6.22% +45 86 0.14008 50.27059 0.63091 10.38093 0.22901 3.39851 2.20% 4.87% +45 87 0.11417 58.77721 0.63425 11.10623 0.25158 3.47713 2.92% 5.90% +45 88 0.10400 63.59562 0.63656 11.40989 0.25944 3.52874 3.73% 11.42% +45 89 0.72811 12.84075 0.27189 3.57188 0.00000 0.00000 4.25% 11.54% +45 90 0.72787 12.91032 0.27213 3.56986 0.00000 0.00000 4.35% 11.99% +45 91 0.04266 143.96168 0.61857 13.72249 0.33877 4.08711 5.30% 14.78% +45 92 0.05810 104.73017 0.60149 13.68402 0.34040 4.11639 5.09% 14.49% +46 46 0.64495 13.83157 0.35505 3.68002 0.00000 0.00000 2.70% 5.35% +46 47 0.65460 13.70946 0.34540 3.62528 0.00000 0.00000 2.54% 4.20% +46 48 0.07723 57.14587 0.60154 12.10591 0.32123 3.54476 2.20% 5.61% +46 49 0.66602 13.56835 0.33398 3.60015 0.00000 0.00000 3.27% 6.55% +46 50 0.66025 13.83845 0.33975 3.62786 0.00000 0.00000 3.60% 6.99% +46 51 0.64846 14.31980 0.35154 3.64398 0.00000 0.00000 3.27% 6.88% +46 52 0.65446 14.21170 0.34554 3.62515 0.00000 0.00000 2.94% 6.53% +46 53 0.66373 14.02370 0.33627 3.58433 0.00000 0.00000 2.53% 5.75% +46 54 0.06304 74.51070 0.61726 12.74618 0.31970 3.51566 1.91% 4.78% +46 55 0.65218 13.98697 0.34782 3.74127 0.00000 0.00000 2.48% 4.66% +46 56 0.65594 13.83157 0.34406 3.78047 0.00000 0.00000 2.55% 6.69% +46 57 0.06624 63.79332 0.59549 13.01589 0.33828 3.58711 2.86% 7.46% +46 58 0.10941 50.04150 0.59169 11.31014 0.29891 3.69505 1.27% 1.55% +46 59 0.12167 47.25511 0.58733 11.00678 0.29100 3.69718 1.18% 1.34% +46 60 0.13433 44.84507 0.58293 10.70307 0.28274 3.69640 1.13% 1.18% +46 61 0.14883 42.37048 0.57793 10.37270 0.27324 3.68886 1.10% 1.09% +46 62 0.16559 39.84265 0.57192 10.01323 0.26249 3.67471 1.10% 1.11% +46 63 0.18214 37.72749 0.56688 9.66282 0.25097 3.65543 1.08% 1.12% +46 64 0.07926 70.10526 0.60091 11.83069 0.31983 3.99489 2.73% 5.99% +46 65 0.20470 35.56563 0.56530 9.14762 0.23000 3.61263 0.94% 0.97% +46 66 0.21005 35.33946 0.56791 8.99453 0.22204 3.59513 0.92% 0.95% +46 67 0.21391 35.23181 0.57005 8.88697 0.21604 3.58149 0.87% 0.94% +46 68 0.21513 35.42246 0.57277 8.83226 0.21210 3.57249 0.81% 1.09% +46 69 0.21254 36.05787 0.57678 8.85210 0.21067 3.56421 0.86% 1.49% +46 70 0.24185 30.76542 0.56190 8.46859 0.19625 3.52523 1.15% 1.24% +46 71 0.12531 52.38233 0.59105 10.60528 0.28364 3.88099 2.63% 7.09% +46 72 0.11283 57.00414 0.57146 11.51440 0.31571 4.03532 3.18% 7.41% +46 73 0.10833 59.43374 0.57543 11.62318 0.31624 4.03223 3.39% 7.98% +46 74 0.10838 60.08652 0.57847 11.60079 0.31316 4.01228 3.30% 7.56% +46 75 0.11262 58.83888 0.58046 11.46162 0.30692 3.97727 2.95% 6.94% +46 76 0.12454 55.10850 0.58395 11.07399 0.29151 3.89706 2.57% 6.87% +46 77 0.12869 54.39554 0.59230 10.87080 0.27901 3.81965 2.60% 4.98% +46 78 0.14708 50.41188 0.60175 10.26467 0.25117 3.65090 2.01% 4.33% +46 79 0.15292 49.25910 0.60951 10.05717 0.23757 3.54478 1.92% 4.49% +46 80 0.15818 44.90121 0.61437 9.90755 0.22745 3.47673 1.84% 5.25% +46 81 0.15669 45.60182 0.61709 9.95096 0.22622 3.47062 2.11% 6.95% +46 82 0.12683 53.29107 0.62303 10.71599 0.25014 3.53014 2.68% 7.11% +46 83 0.12568 54.07400 0.62462 10.75790 0.24969 3.52846 2.52% 7.54% +46 84 0.12218 55.25610 0.62669 10.86790 0.25113 3.52720 2.50% 6.92% +46 85 0.11471 58.07587 0.63215 11.05184 0.25314 3.52223 2.74% 5.69% +46 86 0.12323 55.19356 0.63347 10.83976 0.24330 3.46088 2.27% 4.63% +46 87 0.12934 53.07485 0.62788 10.80880 0.24278 3.42614 1.77% 3.52% +46 88 0.11626 58.03233 0.63399 11.12027 0.24975 3.47053 2.36% 5.65% +46 89 0.09407 63.08711 0.65183 11.40858 0.25410 3.49074 2.67% 6.16% +46 90 0.09250 64.94990 0.65263 11.49036 0.25487 3.49172 2.81% 6.55% +46 91 0.67657 14.05104 0.32343 3.99072 0.00000 0.00000 3.58% 7.83% +46 92 0.67408 14.27208 0.32592 4.02139 0.00000 0.00000 3.49% 7.49% +47 47 0.65941 13.67987 0.34059 3.58419 0.00000 0.00000 2.48% 5.65% +47 48 0.09116 50.67892 0.59940 11.74998 0.30944 3.47818 1.46% 3.59% +47 49 0.08024 56.53814 0.60583 12.05288 0.31392 3.51285 1.98% 4.39% +47 50 0.06640 65.45976 0.61111 12.50733 0.32249 3.55349 2.34% 5.22% +47 51 0.65433 14.20845 0.34567 3.60754 0.00000 0.00000 2.39% 5.02% +47 52 0.65486 14.28227 0.34514 3.60997 0.00000 0.00000 2.38% 4.98% +47 53 0.65905 14.24955 0.34095 3.59403 0.00000 0.00000 2.33% 5.00% +47 54 0.09680 53.48219 0.60475 11.87023 0.29844 3.41414 1.06% 1.03% +47 55 0.13834 40.41884 0.57021 10.91922 0.29145 3.50792 1.42% 1.98% +47 56 0.13407 41.94618 0.57818 10.89433 0.28775 3.54090 1.16% 1.22% +47 57 0.12969 41.57756 0.56754 11.42381 0.30277 3.43064 0.77% 1.94% +47 58 0.27044 26.66900 0.50919 8.56822 0.22037 3.34234 2.45% 4.24% +47 59 0.28660 25.76424 0.50241 8.31841 0.21100 3.33531 2.43% 3.90% +47 60 0.30416 24.85718 0.49551 8.04791 0.20033 3.32038 2.37% 3.50% +47 61 0.31214 24.61080 0.49681 7.87780 0.19105 3.30758 2.25% 3.17% +47 62 0.31393 24.75584 0.50344 7.76937 0.18263 3.29483 2.13% 2.80% +47 63 0.30794 25.42215 0.51538 7.74888 0.17669 3.28965 1.98% 2.51% +47 64 0.14814 43.79421 0.60057 9.96848 0.25129 3.68278 0.75% 0.71% +47 65 0.28752 27.48733 0.54203 7.83687 0.17045 3.29680 1.67% 2.00% +47 66 0.28046 28.31939 0.55072 7.87523 0.16882 3.30472 1.51% 1.76% +47 67 0.27530 28.99758 0.55671 7.90771 0.16799 3.31489 1.33% 1.52% +47 68 0.27135 29.55802 0.55991 7.94622 0.16873 3.33024 1.22% 1.32% +47 69 0.25482 31.36238 0.57108 8.14648 0.17410 3.35210 0.88% 0.86% +47 70 0.33017 23.84895 0.52227 7.37861 0.14756 3.24779 1.65% 1.93% +47 71 0.17421 40.89830 0.59239 9.43521 0.23341 3.63890 1.11% 2.16% +47 72 0.17470 41.72044 0.57044 9.87189 0.25486 3.76253 1.11% 2.61% +47 73 0.16711 43.43534 0.57554 10.01620 0.25736 3.76948 1.25% 2.96% +47 74 0.16299 44.57194 0.57921 10.09559 0.25780 3.76553 1.30% 3.15% +47 75 0.15296 47.12143 0.58535 10.30018 0.26170 3.77039 1.50% 2.57% +47 76 0.14959 48.27627 0.59198 10.33354 0.25843 3.73549 1.62% 2.96% +47 77 0.15544 47.25587 0.59572 10.17242 0.24884 3.66657 1.56% 3.45% +47 78 0.15715 47.98671 0.60522 10.03094 0.23764 3.57276 1.59% 3.92% +47 79 0.15430 48.97807 0.61362 10.03983 0.23208 3.50364 1.78% 5.98% +47 80 0.16363 43.72212 0.61341 9.85674 0.22296 3.43806 1.47% 3.11% +47 81 0.15649 45.25752 0.61586 10.03566 0.22765 3.46057 1.74% 3.43% +47 82 0.12245 54.03235 0.62564 10.85731 0.25191 3.52976 2.35% 4.30% +47 83 0.11517 57.11180 0.62875 11.05068 0.25609 3.54866 2.42% 4.59% +47 84 0.10944 60.13837 0.63077 11.22999 0.25980 3.55577 2.53% 4.93% +47 85 0.10766 61.23881 0.63308 11.29390 0.25926 3.54237 2.56% 5.03% +47 86 0.15535 46.40130 0.62200 10.18326 0.22265 3.34837 1.33% 1.24% +47 87 0.17401 42.30834 0.60783 9.96128 0.21816 3.29340 1.66% 2.33% +47 88 0.16858 43.51173 0.61187 10.06213 0.21954 3.31152 1.23% 1.24% +47 89 0.14484 44.58490 0.62957 10.38121 0.22560 3.34114 1.02% 1.53% +47 90 0.14058 46.01209 0.63178 10.50024 0.22764 3.34897 0.96% 2.10% +47 91 0.11034 55.47008 0.62400 11.35997 0.26566 3.72107 1.27% 1.26% +47 92 0.13256 52.62254 0.60352 11.16207 0.26392 3.73766 1.18% 1.27% +48 48 0.13114 38.75669 0.57529 11.01820 0.29357 3.40379 0.88% 1.06% +48 49 0.09912 48.24005 0.59751 11.64901 0.30337 3.45947 1.02% 1.27% +48 50 0.08277 55.43694 0.60499 12.10871 0.31224 3.50492 1.30% 2.50% +48 51 0.65797 14.17879 0.34203 3.58420 0.00000 0.00000 1.80% 3.00% +48 52 0.65459 14.36473 0.34541 3.60279 0.00000 0.00000 2.00% 3.46% +48 53 0.07029 63.54700 0.61303 12.60568 0.31668 3.48717 1.21% 1.81% +48 54 0.65835 14.23987 0.33069 3.71066 0.01096 1.80091 1.52% 1.50% +48 55 0.64333 14.14600 0.34763 3.90911 0.00904 1.61410 1.76% 1.72% +48 56 0.62433 14.44501 0.33580 4.27618 0.03987 2.35185 1.76% 1.67% +48 57 0.34340 22.63906 0.40745 8.35837 0.24915 3.22386 1.72% 1.88% +48 58 0.62355 14.39847 0.35602 4.31262 0.02043 1.86945 1.88% 1.81% +48 59 0.60960 14.66104 0.36277 4.48711 0.02762 2.03915 1.90% 1.81% +48 60 0.59596 14.92332 0.37035 4.64931 0.03369 2.15533 1.88% 1.80% +48 61 0.57616 15.32813 0.38102 4.86999 0.04282 2.29552 1.88% 1.76% +48 62 0.55162 15.87415 0.39555 5.12327 0.05283 2.42259 1.90% 1.75% +48 63 0.52411 16.54345 0.41263 5.39584 0.06326 2.53728 1.95% 1.82% +48 64 0.31177 24.17863 0.52237 7.64665 0.16586 3.26732 1.91% 3.70% +48 65 0.45972 18.50987 0.45762 5.97039 0.08266 2.72306 2.01% 2.05% +48 66 0.43281 19.55468 0.47768 6.19779 0.08951 2.78740 1.96% 2.10% +48 67 0.39740 21.17362 0.50166 6.51191 0.10094 2.88181 1.90% 2.51% +48 68 0.37620 22.32973 0.51548 6.71018 0.10831 2.94160 1.78% 2.53% +48 69 0.34045 24.52056 0.53707 7.07394 0.12248 3.02985 1.51% 2.59% +48 70 0.55194 15.69171 0.40731 5.18911 0.04075 2.37077 1.75% 1.93% +48 71 0.25403 30.53331 0.57356 8.07006 0.17241 3.32689 0.85% 1.43% +48 72 0.25646 31.29665 0.55122 8.37202 0.19231 3.46391 0.87% 1.00% +48 73 0.23530 33.66124 0.56218 8.69329 0.20252 3.50993 0.70% 0.76% +48 74 0.22085 35.53155 0.56915 8.93452 0.21000 3.54151 0.64% 1.10% +48 75 0.20442 37.92746 0.57756 9.21668 0.21802 3.56862 0.61% 1.73% +48 76 0.18684 40.91140 0.58805 9.51885 0.22510 3.58369 0.84% 2.52% +48 77 0.17323 43.70995 0.59901 9.74194 0.22776 3.56904 1.30% 4.00% +48 78 0.16553 46.18089 0.60960 9.83166 0.22487 3.50794 1.53% 5.32% +48 79 0.16552 46.39861 0.61577 9.80221 0.21871 3.43688 1.39% 3.85% +48 80 0.19271 38.63631 0.60708 9.32664 0.20020 3.32779 0.74% 0.70% +48 81 0.17873 40.80315 0.60817 9.66028 0.21310 3.38536 0.83% 1.14% +48 82 0.14656 47.50657 0.61924 10.33336 0.23420 3.45749 1.39% 2.20% +48 83 0.12541 52.96927 0.62646 10.84901 0.24813 3.51249 1.67% 2.96% +48 84 0.11267 57.70737 0.63068 11.18834 0.25665 3.54012 1.97% 3.26% +48 85 0.13737 50.38664 0.62569 10.60492 0.23694 3.42790 1.38% 1.90% +48 86 0.24927 31.95188 0.56754 8.75642 0.18320 3.14268 2.72% 4.33% +48 87 0.68696 13.71557 0.28859 4.05117 0.02445 2.10217 2.36% 2.17% +48 88 0.27339 29.72227 0.54628 8.55520 0.18033 3.11257 2.70% 3.41% +48 89 0.24178 30.34246 0.56741 8.98519 0.19081 3.16521 2.15% 2.39% +48 90 0.22090 32.66829 0.58171 9.28844 0.19739 3.19549 1.82% 1.87% +48 91 0.66365 14.08711 0.29989 4.39408 0.03646 2.55257 2.03% 1.99% +48 92 0.61696 15.27070 0.30096 5.01606 0.08209 2.93074 2.24% 2.17% +49 49 0.08788 50.50779 0.59918 12.01809 0.31294 3.51036 1.26% 2.66% +49 50 0.05977 69.35693 0.61258 12.83361 0.32765 3.57187 1.68% 3.78% +49 51 0.64754 14.56838 0.35246 3.64020 0.00000 0.00000 2.17% 3.77% +49 52 0.65894 14.31058 0.34106 3.58655 0.00000 0.00000 1.68% 4.05% +49 53 0.07752 59.08401 0.61239 12.42854 0.31009 3.45721 1.27% 2.33% +49 54 0.64511 14.61006 0.31942 3.92526 0.03546 2.27955 1.58% 1.64% +49 55 0.60214 15.05348 0.33503 4.51535 0.06283 2.49530 1.71% 1.76% +49 56 0.48554 17.50422 0.34845 6.29248 0.16601 3.02932 2.07% 2.14% +49 57 0.30884 24.26049 0.43547 8.82754 0.25569 3.24562 1.75% 2.10% +49 58 0.57442 15.48442 0.37116 4.89099 0.05441 2.33721 1.79% 1.71% +49 59 0.55446 15.91609 0.38172 5.12400 0.06382 2.44511 1.77% 1.66% +49 60 0.53354 16.40430 0.39512 5.34678 0.07135 2.52799 1.75% 1.62% +49 61 0.50520 17.13873 0.41427 5.62656 0.08053 2.61805 1.75% 1.61% +49 62 0.47468 18.05241 0.43693 5.90386 0.08839 2.69377 1.75% 1.61% +49 63 0.44511 19.07162 0.45999 6.16032 0.09489 2.75793 1.74% 1.61% +49 64 0.30390 24.92481 0.53327 7.70899 0.16283 3.23553 1.65% 1.79% +49 65 0.40140 20.96882 0.49577 6.52032 0.10283 2.85083 1.55% 1.49% +49 66 0.38847 21.65296 0.50635 6.62890 0.10519 2.88641 1.48% 1.44% +49 67 0.37975 22.15309 0.51236 6.71183 0.10788 2.92347 1.46% 1.46% +49 68 0.35732 23.43420 0.52478 6.95099 0.11790 3.00061 1.38% 1.64% +49 69 0.33061 25.14255 0.53902 7.25238 0.13036 3.07953 1.18% 1.74% +49 70 0.50681 16.92167 0.42679 5.67060 0.06640 2.65525 1.56% 1.72% +49 71 0.24884 31.02316 0.57414 8.23222 0.17702 3.35051 0.94% 1.39% +49 72 0.24443 32.58824 0.56045 8.56036 0.19512 3.46983 0.84% 2.21% +49 73 0.21975 35.57318 0.57194 8.95869 0.20831 3.53300 0.95% 2.98% +49 74 0.19809 38.68982 0.58116 9.34245 0.22075 3.58953 1.20% 3.69% +49 75 0.18110 41.62203 0.58884 9.66540 0.23006 3.62500 1.28% 4.27% +49 76 0.16577 44.80920 0.59835 9.94757 0.23588 3.63475 1.78% 4.98% +49 77 0.15273 48.09166 0.60900 10.17691 0.23827 3.61939 2.47% 6.86% +49 78 0.15250 49.17656 0.61574 10.13411 0.23176 3.54767 2.14% 6.44% +49 79 0.15699 48.30788 0.61988 10.01369 0.22313 3.47054 1.63% 4.20% +49 80 0.17285 41.87091 0.61608 9.71982 0.21107 3.39646 1.08% 1.60% +49 81 0.15894 44.56346 0.61767 10.07008 0.22339 3.45133 1.29% 2.65% +49 82 0.12475 53.16423 0.62996 10.84409 0.24529 3.52612 1.86% 3.53% +49 83 0.10978 59.16302 0.63367 11.24257 0.25654 3.57044 2.20% 3.52% +49 84 0.11749 56.45079 0.63301 11.06706 0.24950 3.51541 1.74% 3.85% +49 85 0.14779 47.30137 0.62454 10.39823 0.22767 3.38638 1.20% 2.17% +49 86 0.26054 30.56058 0.56058 8.65955 0.17889 3.12069 2.65% 3.58% +49 87 0.67140 14.04146 0.28594 4.30612 0.04266 2.34080 2.30% 2.13% +49 88 0.23144 34.16104 0.57819 9.09714 0.19037 3.16127 2.28% 2.31% +49 89 0.20966 34.49311 0.59398 9.37297 0.19636 3.19334 1.90% 2.17% +49 90 0.19536 36.33483 0.60123 9.63888 0.20341 3.22830 1.71% 2.69% +49 91 0.28135 27.05285 0.52546 8.72267 0.19319 3.36135 2.84% 2.93% +49 92 0.28317 28.98881 0.52398 8.69485 0.19285 3.38424 2.80% 2.89% +50 50 0.65328 14.28868 0.34672 3.64510 0.00000 0.00000 2.26% 4.31% +50 51 0.64969 14.55786 0.35031 3.63462 0.00000 0.00000 2.13% 5.23% +50 52 0.65977 14.35072 0.34023 3.58276 0.00000 0.00000 1.68% 5.38% +50 53 0.08288 56.16200 0.60996 12.34849 0.30716 3.44235 1.41% 2.63% +50 54 0.63175 14.98555 0.30230 4.16316 0.06594 2.52678 1.59% 1.87% +50 55 0.52674 16.72799 0.33095 5.68722 0.14231 2.89061 1.81% 2.10% +50 56 0.33712 22.80861 0.46167 7.89393 0.20121 3.13831 2.04% 3.42% +50 57 0.26608 26.54563 0.46644 9.47497 0.26748 3.28690 1.85% 3.97% +50 58 0.50907 17.08792 0.39653 5.66033 0.09439 2.62108 1.81% 1.82% +50 59 0.48892 17.63595 0.41199 5.86411 0.09909 2.67504 1.75% 1.77% +50 60 0.45949 18.53744 0.43446 6.14382 0.10605 2.74145 1.73% 1.69% +50 61 0.42994 19.59477 0.45872 6.40171 0.11134 2.79693 1.69% 1.62% +50 62 0.40426 20.67558 0.48078 6.61521 0.11496 2.84236 1.64% 1.54% +50 63 0.38391 21.67305 0.49848 6.78167 0.11760 2.88179 1.54% 1.44% +50 64 0.24306 30.10446 0.57426 8.41412 0.18269 3.31475 1.34% 2.04% +50 65 0.35778 23.21111 0.52160 6.99581 0.12061 2.94697 1.31% 1.20% +50 66 0.35137 23.66579 0.52708 7.05118 0.12155 2.97574 1.26% 1.16% +50 67 0.34452 24.16020 0.53153 7.12166 0.12395 3.01092 1.23% 1.13% +50 68 0.33261 24.99684 0.53774 7.25873 0.12965 3.06013 1.15% 1.13% +50 69 0.32139 25.80502 0.54263 7.40458 0.13599 3.10355 1.01% 1.29% +50 70 0.47211 18.00029 0.44370 6.04648 0.08419 2.78801 1.43% 1.52% +50 71 0.21894 34.40780 0.58651 8.71667 0.19455 3.43116 1.18% 3.62% +50 72 0.21214 36.40853 0.57395 9.12093 0.21392 3.55231 1.35% 4.00% +50 73 0.19865 38.43272 0.57991 9.36959 0.22144 3.59047 1.46% 4.56% +50 74 0.18545 40.64922 0.58581 9.62249 0.22874 3.62379 1.59% 5.24% +50 75 0.16652 44.30809 0.59526 9.98870 0.23822 3.65674 2.00% 6.09% +50 76 0.14715 48.97830 0.60610 10.37520 0.24674 3.67733 2.83% 7.34% +50 77 0.13555 52.50410 0.61438 10.61459 0.25007 3.66941 3.30% 8.14% +50 78 0.14445 51.16919 0.61786 10.36611 0.23769 3.57650 2.42% 7.25% +50 79 0.14816 50.42858 0.62157 10.26530 0.23027 3.51012 1.88% 4.90% +50 80 0.15681 44.94742 0.62091 10.09452 0.22228 3.45738 1.42% 2.55% +50 81 0.13472 50.16245 0.62721 10.62157 0.23807 3.52345 1.71% 3.30% +50 82 0.11603 56.40047 0.63272 11.09265 0.25125 3.56375 2.09% 4.25% +50 83 0.10520 61.12768 0.63896 11.37048 0.25584 3.56883 2.30% 4.81% +50 84 0.11410 57.59434 0.63904 11.14481 0.24687 3.50440 1.83% 5.08% +50 85 0.15047 47.13326 0.62688 10.35219 0.22264 3.36278 1.19% 2.63% +50 86 0.26342 30.26437 0.55969 8.66259 0.17689 3.10847 2.55% 3.11% +50 87 0.64847 14.51425 0.28541 4.66511 0.06612 2.53070 2.25% 2.09% +50 88 0.21671 35.74249 0.58743 9.35656 0.19586 3.18641 2.12% 2.85% +50 89 0.18059 39.03803 0.61371 9.80910 0.20569 3.23772 1.92% 3.50% +50 90 0.17367 40.46387 0.61620 9.97137 0.21013 3.26060 2.00% 4.47% +50 91 0.22038 33.33911 0.57458 9.42137 0.20504 3.40019 2.40% 3.86% +50 92 0.23306 34.14199 0.56143 9.34285 0.20551 3.42769 2.39% 3.81% +51 51 0.64004 14.97753 0.35996 3.63476 0.00000 0.00000 2.16% 6.17% +51 52 0.04543 86.87480 0.61888 13.56607 0.33569 3.53816 1.48% 4.38% +51 53 0.09255 50.99076 0.60087 12.26072 0.30658 3.41396 2.14% 2.92% +51 54 0.62570 15.28070 0.30753 4.16469 0.06676 2.52030 1.81% 2.51% +51 55 0.44952 18.76690 0.35079 6.90034 0.19969 3.08732 2.01% 2.64% +51 56 0.34228 22.58843 0.44935 7.96794 0.20838 3.13496 1.97% 3.74% +51 57 0.44454 19.44755 0.31810 7.27798 0.23736 3.17742 1.82% 4.21% +51 58 0.47787 17.89934 0.39814 6.15266 0.12399 2.77280 1.88% 2.21% +51 59 0.44270 18.99822 0.42640 6.48501 0.13090 2.83492 1.90% 2.10% +51 60 0.40866 20.27568 0.45560 6.77999 0.13575 2.88580 1.89% 1.99% +51 61 0.37713 21.71481 0.48333 7.04341 0.13954 2.93055 1.80% 1.83% +51 62 0.35476 22.93049 0.50338 7.22991 0.14186 2.96758 1.69% 1.67% +51 63 0.33723 24.05214 0.51963 7.36906 0.14314 2.99906 1.56% 1.51% +51 64 0.18924 36.63916 0.60635 9.17971 0.20441 3.38705 0.88% 2.19% +51 65 0.31889 25.52253 0.53808 7.49966 0.14302 3.04718 1.34% 1.27% +51 66 0.31436 25.99393 0.54294 7.52715 0.14270 3.06825 1.27% 1.19% +51 67 0.31131 26.35937 0.54563 7.55075 0.14306 3.09130 1.20% 1.17% +51 68 0.30743 26.79563 0.54757 7.59457 0.14500 3.12001 1.15% 1.20% +51 69 0.30497 27.11192 0.54852 7.62839 0.14651 3.13714 1.12% 1.38% +51 70 0.43188 19.30103 0.45845 6.52149 0.10968 2.94103 1.55% 1.72% +51 71 0.20675 36.00865 0.58916 8.97185 0.20409 3.45108 0.82% 3.26% +51 72 0.20773 37.07536 0.57547 9.23132 0.21680 3.54101 1.07% 4.42% +51 73 0.19133 39.68912 0.58350 9.52234 0.22518 3.58217 1.37% 5.30% +51 74 0.16917 43.70915 0.59360 9.95031 0.23722 3.63097 1.80% 6.00% +51 75 0.14801 48.55818 0.60370 10.39193 0.24829 3.66769 2.38% 7.12% +51 76 0.13211 53.12121 0.61081 10.76833 0.25708 3.69004 2.92% 8.06% +51 77 0.12569 55.41410 0.61573 10.92495 0.25858 3.67620 2.93% 8.43% +51 78 0.13527 53.82469 0.61714 10.66143 0.24759 3.59718 2.24% 6.98% +51 79 0.13729 53.46891 0.61952 10.61373 0.24319 3.54979 1.78% 4.71% +51 80 0.13335 50.67303 0.62385 10.70660 0.24280 3.52703 1.47% 2.73% +51 81 0.11457 56.53740 0.62981 11.20071 0.25562 3.58073 1.76% 2.86% +51 82 0.10127 62.36052 0.63329 11.58042 0.26544 3.59053 2.17% 4.71% +51 83 0.09946 63.46586 0.63551 11.65530 0.26503 3.57247 2.13% 5.78% +51 84 0.12290 54.25950 0.62993 11.07350 0.24717 3.47109 1.46% 4.13% +51 85 0.16281 43.87634 0.61288 10.28080 0.22431 3.34108 1.89% 2.70% +51 86 0.29181 27.80640 0.52838 8.48761 0.17981 3.10437 3.02% 3.23% +51 87 0.64386 14.79202 0.28859 4.63739 0.06755 2.54150 2.24% 2.12% +51 88 0.24663 31.89441 0.55875 9.09895 0.19462 3.15959 2.75% 3.20% +51 89 0.23755 30.81060 0.56670 9.17796 0.19575 3.17104 2.45% 3.65% +51 90 0.21815 33.46616 0.58077 9.43817 0.20108 3.19811 2.38% 4.87% +51 91 0.21040 34.63872 0.57604 9.66266 0.21356 3.40779 2.23% 3.60% +51 92 0.22328 35.32320 0.56199 9.60072 0.21473 3.43901 2.20% 3.38% +52 52 0.05996 66.25367 0.61610 13.09557 0.32395 3.48173 1.94% 3.69% +52 53 0.60515 15.52933 0.15938 5.45814 0.23548 3.22040 2.07% 3.90% +52 54 0.60938 15.70545 0.28166 4.51385 0.10896 2.72274 1.94% 3.10% +52 55 0.54779 16.54656 0.32975 5.32560 0.12247 2.73876 1.86% 2.94% +52 56 0.44522 19.04602 0.38583 6.69475 0.16896 2.95006 2.10% 4.06% +52 57 0.47627 18.91421 0.31927 6.51900 0.20445 3.04068 2.41% 4.76% +52 58 0.49441 17.59955 0.39770 5.90595 0.10790 2.65094 1.87% 2.20% +52 59 0.46738 18.37510 0.41817 6.17642 0.11445 2.71733 1.88% 2.04% +52 60 0.45610 18.74510 0.42968 6.27065 0.11422 2.74409 1.75% 2.01% +52 61 0.42411 19.87801 0.45484 6.56820 0.12106 2.80835 1.68% 1.81% +52 62 0.39665 21.03346 0.47735 6.81418 0.12600 2.86133 1.60% 1.65% +52 63 0.37241 22.23581 0.49773 7.02352 0.12986 2.90744 1.50% 1.50% +52 64 0.21755 32.82408 0.59141 8.81011 0.19104 3.31171 0.82% 1.28% +52 65 0.34303 24.05148 0.52338 7.26702 0.13358 2.97773 1.33% 1.31% +52 66 0.33539 24.63940 0.52992 7.33113 0.13469 3.00794 1.28% 1.28% +52 67 0.32897 25.19671 0.53487 7.38582 0.13615 3.03880 1.22% 1.26% +52 68 0.32371 25.68624 0.53769 7.44331 0.13860 3.07237 1.18% 1.31% +52 69 0.30455 27.18833 0.54920 7.66370 0.14625 3.11963 1.04% 1.24% +52 70 0.40081 20.56185 0.47907 6.85532 0.12012 2.97806 1.48% 1.54% +52 71 0.23073 33.11604 0.58075 8.61363 0.18852 3.36283 1.16% 3.77% +52 72 0.23583 33.78664 0.56612 8.77524 0.19805 3.44462 1.17% 5.69% +52 73 0.20660 37.55372 0.58044 9.25822 0.21295 3.51455 1.61% 6.43% +52 74 0.18056 41.74172 0.59325 9.72849 0.22619 3.56866 1.95% 7.51% +52 75 0.15924 46.02486 0.60288 10.16190 0.23787 3.61080 2.26% 7.08% +52 76 0.14255 50.21452 0.61030 10.53505 0.24714 3.63878 2.55% 7.72% +52 77 0.13536 52.42220 0.61488 10.70932 0.24976 3.63284 2.53% 7.38% +52 78 0.14126 52.03352 0.61593 10.55975 0.24281 3.57404 1.96% 6.50% +52 79 0.13472 54.14343 0.62095 10.71580 0.24433 3.55295 1.67% 4.66% +52 80 0.12766 52.56206 0.62620 10.87100 0.24614 3.54471 1.55% 2.82% +52 81 0.12803 52.45671 0.62851 10.88283 0.24346 3.51696 1.36% 3.47% +52 82 0.11828 55.77246 0.63166 11.14224 0.25006 3.51571 1.62% 4.68% +52 83 0.12919 52.12758 0.62832 10.93281 0.24249 3.46396 1.33% 4.27% +52 84 0.14695 47.46173 0.62129 10.58781 0.23176 3.39215 1.63% 3.65% +52 85 0.18475 40.03512 0.60299 9.91553 0.21225 3.27698 2.20% 3.11% +52 86 0.29659 27.47292 0.52590 8.46183 0.17751 3.08505 2.92% 2.89% +52 87 0.62830 15.19557 0.30345 4.79876 0.06825 2.48427 2.13% 2.10% +52 88 0.49890 18.22332 0.36247 6.47798 0.13864 2.89007 2.66% 3.63% +52 89 0.39001 20.99739 0.44491 7.65327 0.16509 3.01382 2.81% 4.40% +52 90 0.33721 23.60393 0.48863 8.15869 0.17417 3.05756 2.68% 5.89% +52 91 0.28590 26.89291 0.51874 8.79805 0.19536 3.31620 2.69% 3.53% +52 92 0.27523 29.80082 0.52532 8.94165 0.19945 3.35980 2.59% 3.31% +53 53 0.58349 16.00388 0.19369 5.70576 0.22282 3.14499 2.33% 3.86% +53 54 0.60369 16.01469 0.34727 4.27097 0.04904 2.18329 2.12% 3.28% +53 55 0.56318 16.38306 0.36399 4.88144 0.07283 2.35538 1.97% 3.18% +53 56 0.51253 17.45472 0.37513 5.64517 0.11233 2.62760 2.17% 5.01% +53 57 0.51000 18.37773 0.34873 5.58174 0.14128 2.74470 2.47% 6.06% +53 58 0.52143 17.07603 0.39936 5.48728 0.07921 2.40194 1.83% 3.25% +53 59 0.51009 17.35413 0.40769 5.61757 0.08222 2.45597 1.78% 2.92% +53 60 0.49273 17.82141 0.42004 5.80372 0.08723 2.52054 1.68% 2.37% +53 61 0.47393 18.37656 0.43400 5.99366 0.09207 2.58141 1.60% 2.06% +53 62 0.45517 18.98245 0.44837 6.17638 0.09646 2.63754 1.53% 1.80% +53 63 0.43680 19.65507 0.46312 6.34302 0.10008 2.68736 1.47% 1.62% +53 64 0.29728 25.55745 0.54508 7.85594 0.15764 3.12142 1.52% 1.86% +53 65 0.40851 20.87183 0.48655 6.58731 0.10493 2.77017 1.39% 1.45% +53 66 0.39524 21.54081 0.49732 6.69876 0.10744 2.81051 1.37% 1.47% +53 67 0.38529 22.11854 0.50511 6.78185 0.10959 2.84749 1.36% 1.53% +53 68 0.37113 22.90972 0.51334 6.93246 0.11553 2.90286 1.34% 1.65% +53 69 0.34143 24.72979 0.53261 7.23989 0.12596 2.96842 1.24% 1.56% +53 70 0.44050 19.23172 0.46718 6.39258 0.09232 2.72693 1.47% 1.88% +53 71 0.26873 29.45246 0.56827 8.05700 0.16300 3.20723 1.55% 3.82% +53 72 0.25706 31.75973 0.56317 8.42343 0.17977 3.32963 1.67% 4.75% +53 73 0.22650 35.13864 0.57830 8.90354 0.19519 3.40546 1.73% 5.46% +53 74 0.20919 37.44654 0.58627 9.21070 0.20454 3.44623 1.48% 6.38% +53 75 0.18472 41.25985 0.59707 9.66763 0.21821 3.50319 1.61% 6.33% +53 76 0.16499 45.01439 0.60549 10.07177 0.22952 3.54532 1.80% 6.47% +53 77 0.15381 47.64246 0.61097 10.31695 0.23521 3.55759 1.90% 6.46% +53 78 0.14279 51.65021 0.61804 10.54446 0.23918 3.54647 1.69% 5.42% +53 79 0.12969 55.83425 0.62421 10.86390 0.24610 3.55437 1.76% 4.13% +53 80 0.16226 44.32182 0.61631 10.13966 0.22143 3.41692 0.92% 1.70% +53 81 0.16710 43.34362 0.61595 10.07969 0.21695 3.37567 1.15% 2.23% +53 82 0.16438 43.94801 0.61632 10.16419 0.21930 3.35773 1.26% 2.56% +53 83 0.17610 41.57564 0.60965 10.01121 0.21426 3.31823 1.69% 2.85% +53 84 0.19523 38.41938 0.59801 9.74050 0.20675 3.26213 2.09% 3.11% +53 85 0.23004 33.86514 0.57589 9.26082 0.19408 3.17934 2.47% 3.27% +53 86 0.61677 15.41372 0.31418 4.95968 0.06904 2.45760 2.35% 2.72% +53 87 0.61581 15.57641 0.32960 4.82936 0.05458 2.26300 2.16% 2.59% +53 88 0.54676 17.21677 0.35439 5.72523 0.09886 2.61886 2.91% 4.81% +53 89 0.51196 17.63159 0.36752 6.23699 0.12052 2.75489 2.83% 5.38% +53 90 0.43176 19.88082 0.42152 7.14895 0.14671 2.89368 3.00% 5.01% +53 91 0.53196 17.06908 0.33947 6.15876 0.12856 2.99524 2.35% 4.07% +53 92 0.47900 19.16575 0.37855 6.66898 0.14245 3.08471 2.35% 3.50% +54 54 0.58448 16.61964 0.37659 4.36866 0.03894 1.89860 2.61% 3.57% +54 55 0.55243 16.90536 0.39187 4.84859 0.05569 2.10692 2.33% 3.35% +54 56 0.52425 17.46645 0.39813 5.28002 0.07762 2.32702 2.32% 3.33% +54 57 0.50491 18.89029 0.38627 5.36329 0.10882 2.51030 2.46% 3.16% +54 58 0.53361 16.96472 0.40778 5.23629 0.05861 2.15279 1.71% 1.98% +54 59 0.53127 16.98941 0.40980 5.28580 0.05892 2.18601 1.57% 1.77% +54 60 0.52845 17.06592 0.41262 5.33255 0.05893 2.21761 1.45% 1.59% +54 61 0.52245 17.19791 0.41729 5.41055 0.06026 2.25851 1.38% 1.42% +54 62 0.51663 17.33008 0.42206 5.48267 0.06131 2.29553 1.34% 1.31% +54 63 0.51073 17.47874 0.42723 5.54801 0.06204 2.32879 1.34% 1.30% +54 64 0.47707 17.66472 0.42774 6.08668 0.09519 2.72993 1.53% 1.58% +54 65 0.49960 17.79541 0.43772 5.65545 0.06268 2.38445 1.46% 1.44% +54 66 0.49444 17.97103 0.44266 5.69991 0.06290 2.41007 1.53% 1.55% +54 67 0.49039 18.11068 0.44593 5.73982 0.06368 2.43963 1.63% 1.70% +54 68 0.48087 18.42824 0.45142 5.84000 0.06771 2.49278 1.64% 1.78% +54 69 0.42119 20.81375 0.49457 6.36103 0.08424 2.61622 1.37% 1.56% +54 70 0.47682 18.24105 0.45575 5.96962 0.06743 2.44469 1.30% 1.21% +54 71 0.36428 23.02014 0.52086 6.91792 0.11486 2.88853 1.19% 1.13% +54 72 0.32135 26.75902 0.53868 7.52317 0.13997 3.07752 1.24% 1.65% +54 73 0.28269 29.74922 0.55667 8.06539 0.16064 3.19475 1.08% 2.11% +54 74 0.24476 33.43379 0.57412 8.64416 0.18112 3.30094 1.01% 2.56% +54 75 0.21267 37.33570 0.58827 9.18899 0.19906 3.38690 1.06% 2.81% +54 76 0.18699 41.28597 0.59909 9.67020 0.21392 3.45257 1.24% 3.07% +54 77 0.16458 45.60866 0.60920 10.12043 0.22622 3.49791 1.42% 3.44% +54 78 0.15181 49.43259 0.61620 10.38551 0.23199 3.49841 1.30% 3.30% +54 79 0.18895 41.87701 0.60393 9.66009 0.20712 3.34708 0.85% 0.85% +54 80 0.28901 28.71702 0.54579 8.26133 0.16520 3.11413 2.36% 3.50% +54 81 0.31035 26.98102 0.52932 8.07766 0.16033 3.07064 2.49% 3.13% +54 82 0.30716 27.27076 0.52989 8.15212 0.16295 3.06353 2.52% 2.85% +54 83 0.30461 27.50118 0.52992 8.22408 0.16547 3.05633 2.59% 2.68% +54 84 0.30986 27.15723 0.52449 8.20803 0.16565 3.04007 2.62% 2.57% +54 85 0.60367 15.73534 0.32687 5.07199 0.06946 2.45105 2.22% 2.49% +54 86 0.61556 15.64767 0.34408 4.74798 0.04035 2.04306 2.52% 2.91% +54 87 0.58984 16.30428 0.35836 5.01876 0.05180 2.14003 2.23% 2.41% +54 88 0.56921 16.89409 0.36398 5.28072 0.06681 2.31420 2.65% 3.15% +54 89 0.55173 16.99111 0.36527 5.56744 0.08300 2.45859 2.47% 3.19% +54 90 0.52700 17.64085 0.37480 5.89731 0.09820 2.56884 2.26% 3.43% +54 91 0.57989 16.29832 0.34415 5.31414 0.07596 2.62363 1.97% 2.24% +54 92 0.56694 16.99059 0.35307 5.42276 0.07999 2.68234 1.82% 1.90% +55 55 0.42530 20.44424 0.50576 5.69147 0.06893 2.23944 2.11% 2.71% +55 56 0.39455 21.96830 0.52670 5.99643 0.07875 2.37363 2.09% 3.90% +55 57 0.41937 20.90410 0.46295 6.05637 0.11768 2.59619 2.40% 4.49% +55 58 0.42371 20.66517 0.52083 5.74151 0.05546 2.21384 1.30% 1.39% +55 59 0.43221 20.34532 0.51570 5.68326 0.05209 2.22508 1.20% 1.30% +55 60 0.43908 20.11314 0.51250 5.63169 0.04842 2.22323 1.16% 1.37% +55 61 0.43771 20.24134 0.51473 5.64975 0.04756 2.24953 1.06% 1.23% +55 62 0.43857 20.26894 0.51508 5.65191 0.04636 2.27021 1.02% 1.14% +55 63 0.44019 20.24464 0.51475 5.64772 0.04506 2.28704 1.06% 1.11% +55 64 0.36225 22.79467 0.54829 6.50094 0.08945 2.84156 0.90% 1.01% +55 65 0.44302 20.21102 0.51391 5.64238 0.04307 2.31965 1.14% 1.16% +55 66 0.44508 20.11822 0.51085 5.65317 0.04406 2.35773 1.11% 1.15% +55 67 0.44103 20.28102 0.51048 5.72565 0.04849 2.43021 1.15% 1.21% +55 68 0.41645 21.43756 0.52335 5.97744 0.06021 2.55273 1.09% 1.22% +55 69 0.38526 23.21218 0.54739 6.24608 0.06735 2.57224 0.81% 0.80% +55 70 0.43237 20.11774 0.52385 5.87040 0.04377 2.22087 0.81% 0.80% +55 71 0.33798 24.92851 0.55830 6.76758 0.10372 2.90717 0.96% 1.48% +55 72 0.31216 28.10561 0.55254 7.28196 0.13530 3.15923 1.25% 2.63% +55 73 0.27932 30.77223 0.55580 7.83895 0.16488 3.33590 1.36% 3.71% +55 74 0.25301 33.16456 0.55585 8.35701 0.19115 3.47904 1.36% 5.15% +55 75 0.21871 36.94921 0.55949 9.06073 0.22180 3.62678 1.63% 5.62% +55 76 0.18162 42.31880 0.56715 9.87659 0.25123 3.75229 2.07% 5.67% +55 77 0.15021 48.48084 0.57566 10.63008 0.27413 3.84017 2.73% 6.77% +55 78 0.19434 41.45636 0.57760 9.50835 0.22806 3.59904 1.19% 4.58% +55 79 0.24295 35.01776 0.57019 8.57380 0.18686 3.36347 0.91% 0.96% +55 80 0.38169 22.60446 0.49359 6.92119 0.12472 3.01456 2.51% 4.36% +55 81 0.38031 22.85509 0.50314 6.88229 0.11655 2.93290 2.37% 2.65% +55 82 0.31089 27.53618 0.55112 7.59547 0.13799 2.99745 1.76% 1.73% +55 83 0.29315 28.95484 0.56044 7.86517 0.14641 3.03421 1.73% 1.99% +55 84 0.35248 24.76700 0.52752 7.17862 0.12000 2.84728 2.06% 2.11% +55 85 0.45430 19.76935 0.46540 6.15857 0.08030 2.52158 2.25% 2.49% +55 86 0.50556 18.07829 0.43899 5.63225 0.05545 2.22679 2.38% 2.75% +55 87 0.46822 19.52811 0.46900 5.89304 0.06279 2.26264 2.64% 2.77% +55 88 0.43607 20.87958 0.48509 6.27155 0.07885 2.43887 2.44% 2.95% +55 89 0.40652 21.16239 0.50050 6.63244 0.09298 2.56299 2.42% 4.01% +55 90 0.34972 24.04856 0.53921 7.19331 0.11106 2.69892 2.62% 4.45% +55 91 0.46535 19.20660 0.44255 6.10776 0.09210 2.86122 1.88% 2.69% +55 92 0.46177 20.25169 0.44447 6.09685 0.09376 2.92626 1.66% 2.27% +56 56 0.35236 24.13186 0.54747 6.45755 0.10017 2.59947 2.90% 4.94% +56 57 0.36234 23.31022 0.48671 6.82429 0.15095 2.80822 2.89% 6.38% +56 58 0.37687 23.06278 0.54961 6.17185 0.07352 2.46926 1.29% 1.63% +56 59 0.38820 22.53511 0.54135 6.08964 0.07045 2.50109 1.01% 1.43% +56 60 0.39585 22.23553 0.53678 6.03206 0.06737 2.52211 0.89% 1.48% +56 61 0.39600 22.31845 0.53645 6.04704 0.06755 2.56732 0.85% 1.34% +56 62 0.39734 22.33957 0.53552 6.04876 0.06714 2.60419 0.87% 1.18% +56 63 0.39813 22.37680 0.53477 6.05670 0.06711 2.64118 0.87% 1.06% +56 64 0.28336 28.37451 0.56584 7.51075 0.15080 3.32736 1.05% 1.34% +56 65 0.39513 22.64215 0.53331 6.13530 0.07156 2.74160 0.84% 0.84% +56 66 0.38977 22.94703 0.53322 6.22677 0.07701 2.80354 0.81% 0.81% +56 67 0.37934 23.55330 0.53741 6.36204 0.08325 2.84987 0.84% 0.91% +56 68 0.36088 24.74268 0.54970 6.55781 0.08942 2.86876 0.72% 0.68% +56 69 0.36680 24.53061 0.55955 6.42948 0.07366 2.66734 0.74% 0.74% +56 70 0.42567 20.40919 0.53016 5.94532 0.04417 2.25620 0.95% 0.90% +56 71 0.29874 27.97359 0.56892 7.29208 0.13234 3.14463 1.31% 3.24% +56 72 0.27815 30.93343 0.55056 7.88307 0.17129 3.41691 1.47% 5.34% +56 73 0.23093 35.58999 0.55524 8.77894 0.21383 3.63224 2.29% 6.32% +56 74 0.20389 38.84627 0.55442 9.41508 0.24169 3.76578 2.44% 7.94% +56 75 0.17898 42.57030 0.55690 10.02573 0.26412 3.86390 2.57% 10.30% +56 76 0.14215 50.03163 0.56320 10.99366 0.29465 3.98663 3.65% 11.74% +56 77 0.14987 48.65367 0.56920 10.72448 0.28093 3.91586 3.03% 10.08% +56 78 0.18519 43.20676 0.57959 9.69754 0.23522 3.67654 1.65% 6.07% +56 79 0.24695 34.82656 0.57420 8.45457 0.17885 3.36212 0.91% 1.60% +56 80 0.33471 25.61477 0.53186 7.35082 0.13343 3.08863 2.08% 3.45% +56 81 0.32361 26.56598 0.54736 7.42045 0.12903 3.02859 2.08% 2.16% +56 82 0.27433 30.78689 0.58193 7.97373 0.14374 3.05559 1.65% 3.16% +56 83 0.28177 30.14905 0.57713 7.91932 0.14110 3.02967 1.55% 3.14% +56 84 0.31092 27.87511 0.56514 7.54273 0.12394 2.89221 1.89% 3.34% +56 85 0.36783 24.10371 0.53503 6.90188 0.09714 2.66598 2.25% 4.40% +56 86 0.42440 21.23088 0.50263 6.33028 0.07297 2.41673 2.41% 2.72% +56 87 0.41513 21.84465 0.51377 6.35462 0.07110 2.35510 2.49% 2.51% +56 88 0.35762 25.11393 0.54560 6.99565 0.09678 2.60361 2.64% 4.53% +56 89 0.32279 25.91399 0.56451 7.42019 0.11270 2.73061 2.87% 6.06% +56 90 0.27294 29.65025 0.59393 8.02308 0.13313 2.87470 3.60% 6.86% +56 91 0.39945 21.72855 0.45979 7.00273 0.14076 3.23421 2.14% 4.86% +56 92 0.36421 24.82592 0.46929 7.46244 0.16650 3.41023 1.91% 3.70% +57 57 0.36461 23.43603 0.43187 7.12347 0.20351 2.95152 3.11% 7.86% +57 58 0.35350 23.76799 0.50714 6.91075 0.13936 2.79885 1.73% 2.75% +57 59 0.33812 24.70287 0.51342 7.13576 0.14846 2.88507 1.59% 2.54% +57 60 0.33214 25.12632 0.51663 7.22927 0.15123 2.93319 1.48% 2.57% +57 61 0.32498 25.67077 0.52190 7.31717 0.15312 2.97452 1.39% 2.77% +57 62 0.31400 26.49562 0.52939 7.44972 0.15661 3.02245 1.36% 2.37% +57 63 0.30633 27.17064 0.53567 7.53063 0.15801 3.05841 1.36% 1.96% +57 64 0.20063 35.89207 0.57894 9.08442 0.22044 3.44517 2.03% 3.57% +57 65 0.29535 28.38902 0.54903 7.60239 0.15563 3.09280 1.39% 1.89% +57 66 0.29848 28.40681 0.55328 7.50642 0.14824 3.06964 1.30% 2.14% +57 67 0.30708 27.97082 0.55441 7.35059 0.13851 3.02675 1.05% 1.80% +57 68 0.31837 27.28523 0.55331 7.18056 0.12832 2.96896 0.84% 1.07% +57 69 0.33151 26.53292 0.55566 6.96241 0.11284 2.84978 0.74% 1.02% +57 70 0.42579 20.37776 0.49915 6.15283 0.07507 2.54425 1.06% 1.07% +57 71 0.25055 31.83589 0.56896 8.12281 0.18049 3.26876 1.75% 5.63% +57 72 0.22616 35.74188 0.55115 8.95103 0.22270 3.52479 2.21% 8.27% +57 73 0.17951 42.15050 0.56355 9.94285 0.25694 3.67853 3.20% 9.80% +57 74 0.15653 46.41062 0.56803 10.52796 0.27545 3.76076 3.66% 11.40% +57 75 0.12075 55.60819 0.57511 11.53700 0.30414 3.87858 4.72% 12.41% +57 76 0.12154 55.90685 0.58086 11.45971 0.29760 3.84008 4.46% 12.34% +57 77 0.13108 53.61401 0.58798 11.09652 0.28094 3.74946 3.71% 10.52% +57 78 0.16170 47.93660 0.59511 10.15815 0.24319 3.54101 2.65% 6.59% +57 79 0.21476 38.94780 0.58425 9.04436 0.20098 3.31180 0.80% 2.57% +57 80 0.27486 30.19452 0.55237 8.21267 0.17277 3.15808 1.22% 1.29% +57 81 0.27372 30.32807 0.55454 8.23913 0.17175 3.13862 1.39% 2.14% +57 82 0.23173 34.74976 0.58124 8.81573 0.18703 3.17927 1.45% 4.09% +57 83 0.25899 31.88606 0.56318 8.48924 0.17783 3.13049 1.52% 3.79% +57 84 0.29803 28.61818 0.54295 7.96176 0.15902 3.01066 2.08% 3.96% +57 85 0.35638 24.73900 0.51147 7.24149 0.13214 2.82898 2.52% 5.07% +57 86 0.44221 20.58055 0.46079 6.31087 0.09700 2.56472 2.19% 2.79% +57 87 0.41627 21.89476 0.48579 6.49079 0.09795 2.52042 2.13% 2.16% +57 88 0.34238 26.08855 0.52398 7.39007 0.13364 2.76674 2.61% 5.47% +57 89 0.29444 27.49695 0.54932 8.03239 0.15624 2.89291 2.98% 7.48% +57 90 0.23082 33.31891 0.58598 8.91506 0.18319 3.02903 4.09% 8.60% +57 91 0.26168 29.82402 0.53969 8.79700 0.19864 3.31753 2.80% 7.77% +57 92 0.24774 33.69612 0.53899 9.13403 0.21327 3.41150 2.94% 7.47% +58 58 0.41824 20.58569 0.53057 5.81694 0.05119 2.33865 1.17% 2.19% +58 59 0.43397 19.99598 0.51874 5.70423 0.04729 2.36860 1.39% 2.26% +58 60 0.43905 19.90208 0.51548 5.67164 0.04547 2.40714 1.55% 2.20% +58 61 0.41358 21.25237 0.52980 5.90502 0.05662 2.59358 1.35% 3.10% +58 62 0.40669 21.72713 0.53325 5.98100 0.06006 2.67368 1.38% 3.17% +58 63 0.40360 21.96773 0.53285 6.03788 0.06355 2.74552 1.39% 3.12% +58 64 0.27335 29.33889 0.54253 7.82245 0.18412 3.64576 1.31% 2.07% +58 65 0.39893 22.27511 0.52998 6.15831 0.07109 2.84599 1.27% 2.91% +58 66 0.39215 22.67559 0.53432 6.24593 0.07352 2.84775 1.56% 2.88% +58 67 0.37761 23.60154 0.54643 6.38341 0.07596 2.82989 1.39% 3.12% +58 68 0.37353 23.95962 0.55531 6.40322 0.07116 2.73437 1.22% 2.31% +58 69 0.38022 23.70494 0.56075 6.29570 0.05904 2.53431 1.16% 1.40% +58 70 0.47126 18.45095 0.50026 5.64046 0.02848 2.00342 1.60% 1.89% +58 71 0.33707 25.51054 0.55129 6.87875 0.11164 3.11018 0.79% 0.80% +58 72 0.29268 29.94437 0.53801 7.74986 0.16931 3.50443 0.61% 1.49% +58 73 0.23357 35.50880 0.54056 8.89294 0.22587 3.77961 1.08% 3.17% +58 74 0.19271 40.60703 0.54300 9.84035 0.26429 3.94957 1.70% 5.60% +58 75 0.15750 46.72744 0.55067 10.71453 0.29183 4.05951 2.68% 7.76% +58 76 0.15981 46.57289 0.55700 10.59879 0.28319 4.01618 2.38% 7.42% +58 77 0.16878 45.25235 0.56720 10.26258 0.26402 3.91623 1.81% 3.99% +58 78 0.22447 37.65575 0.57058 8.94100 0.20495 3.61319 0.78% 0.83% +58 79 0.32326 27.70740 0.54742 7.38455 0.12932 3.15563 2.05% 3.07% +58 80 0.53428 16.77622 0.42302 5.41596 0.04270 2.36826 2.42% 2.51% +58 81 0.46457 19.18491 0.47396 5.99505 0.06147 2.53562 2.16% 2.20% +58 82 0.41463 21.35761 0.50910 6.43715 0.07627 2.61482 2.10% 2.07% +58 83 0.35822 24.65104 0.54904 6.96180 0.09274 2.73236 1.86% 1.89% +58 84 0.37000 23.99134 0.54394 6.84582 0.08605 2.64654 1.86% 2.02% +58 85 0.40474 22.15355 0.52523 6.49792 0.07004 2.45543 1.93% 2.63% +58 86 0.44825 20.21869 0.49826 6.09841 0.05349 2.22209 1.82% 1.76% +58 87 0.44086 20.60841 0.50347 6.17176 0.05566 2.20940 1.72% 1.65% +58 88 0.36970 24.49488 0.55244 6.82449 0.07786 2.47722 1.54% 1.58% +58 89 0.32120 26.32834 0.58171 7.35226 0.09708 2.65756 1.74% 2.73% +58 90 0.28159 29.48478 0.60364 7.82988 0.11477 2.80300 2.23% 4.22% +58 91 0.40304 21.81727 0.46638 6.94114 0.13057 3.29057 1.13% 1.08% +58 92 0.35618 25.49869 0.47450 7.60057 0.16932 3.54464 1.08% 2.34% +59 59 0.43862 19.71842 0.51282 5.69321 0.04857 2.47163 1.73% 3.06% +59 60 0.41924 20.77078 0.52309 5.87006 0.05768 2.63942 1.69% 3.78% +59 61 0.41044 21.36412 0.52727 5.96096 0.06229 2.73776 1.72% 3.75% +59 62 0.40675 21.66292 0.52740 6.01927 0.06586 2.81305 1.58% 3.60% +59 63 0.40614 21.75405 0.52550 6.05736 0.06836 2.86182 1.44% 3.19% +59 64 0.26258 30.31061 0.53634 8.04965 0.20107 3.76636 1.25% 1.72% +59 65 0.39792 22.31741 0.53123 6.17368 0.07086 2.87266 1.55% 2.61% +59 66 0.38753 22.97820 0.54021 6.27533 0.07227 2.85486 1.57% 2.91% +59 67 0.37739 23.67035 0.54951 6.37268 0.07310 2.82556 1.43% 2.93% +59 68 0.37368 24.01935 0.55706 6.39390 0.06926 2.74210 1.25% 2.21% +59 69 0.37742 23.93235 0.56332 6.32073 0.05926 2.56808 1.16% 1.33% +59 70 0.47224 18.42944 0.49998 5.64328 0.02779 2.02633 1.65% 1.75% +59 71 0.33015 26.05205 0.54928 6.98847 0.12056 3.21213 0.86% 0.91% +59 72 0.27752 31.27084 0.53060 8.07206 0.19188 3.65835 0.53% 1.12% +59 73 0.22049 37.00177 0.53187 9.26105 0.24764 3.91235 1.16% 3.63% +59 74 0.17366 43.65786 0.53893 10.37709 0.28741 4.07597 2.38% 6.77% +59 75 0.15892 46.56948 0.54519 10.73694 0.29589 4.10747 2.62% 7.68% +59 76 0.16809 45.12812 0.55149 10.43242 0.28042 4.03652 2.02% 6.43% +59 77 0.18147 43.17998 0.56207 9.98842 0.25645 3.91545 1.49% 3.65% +59 78 0.23751 36.20463 0.56616 8.70620 0.19633 3.60465 0.83% 0.93% +59 79 0.33054 27.27677 0.54680 7.27105 0.12267 3.14494 1.97% 2.78% +59 80 0.50890 17.58807 0.44475 5.60178 0.04634 2.43349 2.32% 2.40% +59 81 0.44524 20.04030 0.49147 6.13053 0.06329 2.57738 2.04% 2.04% +59 82 0.39946 22.22233 0.52281 6.54705 0.07773 2.65485 1.99% 1.95% +59 83 0.35139 25.22537 0.55630 7.00543 0.09231 2.75861 1.71% 1.76% +59 84 0.36433 24.44909 0.55028 6.87889 0.08539 2.67191 1.68% 1.92% +59 85 0.39234 22.90078 0.53638 6.59160 0.07127 2.49861 1.79% 2.42% +59 86 0.43955 20.63218 0.50664 6.16236 0.05380 2.25774 1.71% 1.63% +59 87 0.43143 21.05808 0.51217 6.24615 0.05641 2.25042 1.56% 1.54% +59 88 0.35789 25.32691 0.56219 6.92889 0.07992 2.52812 1.32% 1.51% +59 89 0.30584 27.59893 0.59305 7.50445 0.10111 2.72247 1.67% 2.77% +59 90 0.27483 30.21209 0.60810 7.90941 0.11707 2.85375 2.12% 4.51% +59 91 0.33955 24.97209 0.48550 7.82655 0.17495 3.57428 0.98% 1.34% +59 92 0.29558 29.59997 0.49254 8.56963 0.21188 3.78214 1.24% 1.65% +60 60 0.41503 20.91130 0.52324 5.92881 0.06173 2.74579 1.83% 3.79% +60 61 0.40995 21.30403 0.52483 5.98821 0.06522 2.82679 1.73% 3.61% +60 62 0.38518 22.75872 0.53268 6.26353 0.08214 3.00242 1.19% 3.91% +60 63 0.38516 22.85406 0.53282 6.28515 0.08202 3.01081 1.20% 3.52% +60 64 0.25709 30.96402 0.53906 8.11638 0.20386 3.80376 1.11% 1.24% +60 65 0.39211 22.66050 0.53874 6.20895 0.06915 2.86679 1.55% 2.61% +60 66 0.38452 23.19708 0.54604 6.28387 0.06944 2.84161 1.56% 2.80% +60 67 0.37618 23.80989 0.55349 6.36586 0.07032 2.81774 1.42% 2.68% +60 68 0.37314 24.11848 0.55963 6.38660 0.06723 2.74558 1.26% 2.09% +60 69 0.37394 24.22239 0.56680 6.34651 0.05927 2.59696 1.14% 1.28% +60 70 0.47075 18.49933 0.50168 5.66317 0.02758 2.05597 1.69% 1.72% +60 71 0.31994 26.90729 0.55160 7.11502 0.12846 3.29519 0.77% 0.80% +60 72 0.26434 32.57585 0.52742 8.33656 0.20823 3.76723 0.61% 1.16% +60 73 0.20908 38.55068 0.52850 9.55013 0.26242 4.00430 1.57% 4.36% +60 74 0.17438 43.70357 0.53434 10.40115 0.29128 4.12141 2.36% 6.88% +60 75 0.16814 44.99144 0.53963 10.53698 0.29223 4.12302 2.29% 6.61% +60 76 0.18058 43.12868 0.54670 10.14749 0.27272 4.03466 1.70% 5.84% +60 77 0.19603 41.04122 0.55726 9.67554 0.24670 3.90425 1.20% 3.03% +60 78 0.25135 34.77336 0.56255 8.45753 0.18610 3.58592 0.93% 1.01% +60 79 0.33764 26.86467 0.54659 7.15938 0.11577 3.12941 1.86% 2.51% +60 80 0.48442 18.47847 0.46620 5.77389 0.04939 2.48866 2.21% 2.29% +60 81 0.42837 20.88723 0.50723 6.24367 0.06440 2.61180 1.90% 1.87% +60 82 0.38646 23.05323 0.53518 6.63491 0.07836 2.68699 1.85% 1.79% +60 83 0.34470 25.83016 0.56358 7.04427 0.09172 2.78294 1.57% 1.66% +60 84 0.35487 25.18174 0.55929 6.94677 0.08584 2.70516 1.52% 1.83% +60 85 0.37923 23.75544 0.54814 6.68959 0.07263 2.54108 1.62% 2.08% +60 86 0.54730 14.70055 0.40675 5.63667 0.04595 2.20502 4.26% 4.01% +60 87 0.41677 21.81789 0.52533 6.35671 0.05790 2.29647 1.42% 1.51% +60 88 0.34564 26.24715 0.57232 7.03705 0.08203 2.57662 1.19% 1.50% +60 89 0.29384 28.70753 0.60231 7.62121 0.10385 2.77417 1.70% 2.75% +60 90 0.26674 31.14057 0.61519 7.98776 0.11807 2.88546 2.08% 3.87% +60 91 0.30504 27.17024 0.49809 8.33288 0.19686 3.71561 1.09% 1.05% +60 92 0.26553 32.12272 0.50072 9.11794 0.23375 3.91186 1.48% 1.89% +61 61 0.38678 22.42983 0.53125 6.25015 0.08197 3.00893 1.19% 3.71% +61 62 0.38238 22.81572 0.53397 6.30512 0.08365 3.03627 1.18% 3.71% +61 63 0.38168 23.03733 0.53921 6.30052 0.07912 2.99553 1.31% 3.33% +61 64 0.25229 31.61055 0.54592 8.14119 0.20179 3.81075 1.10% 1.11% +61 65 0.38565 23.05446 0.54703 6.24699 0.06732 2.85420 1.52% 2.65% +61 66 0.38127 23.43687 0.55176 6.29389 0.06697 2.82824 1.51% 2.63% +61 67 0.37464 23.95932 0.55759 6.36278 0.06777 2.80880 1.39% 2.51% +61 68 0.37200 24.25241 0.56285 6.38243 0.06515 2.74566 1.27% 1.94% +61 69 0.36919 24.59657 0.57118 6.38190 0.05963 2.62812 1.12% 1.30% +61 70 0.46747 18.64980 0.50477 5.69199 0.02777 2.09358 1.70% 1.79% +61 71 0.31070 27.75129 0.55451 7.22282 0.13479 3.36449 0.67% 0.74% +61 72 0.25518 33.58202 0.52510 8.52382 0.21972 3.84894 0.71% 1.44% +61 73 0.20679 39.01221 0.52546 9.62134 0.26775 4.05494 1.69% 4.68% +61 74 0.18295 42.47915 0.52916 10.21732 0.28789 4.13711 2.11% 6.07% +61 75 0.18241 42.75726 0.53516 10.19099 0.28243 4.11218 1.88% 6.04% +61 76 0.19523 41.06162 0.54253 9.81027 0.26224 4.02046 1.35% 4.54% +61 77 0.21130 39.08986 0.55353 9.34679 0.23517 3.88380 0.98% 2.55% +61 78 0.26495 33.48057 0.56000 8.21408 0.17505 3.56013 0.97% 1.02% +61 79 0.34141 26.74930 0.54919 7.07540 0.10940 3.11307 1.73% 2.18% +61 80 0.45116 19.86992 0.49354 6.01580 0.05531 2.57621 2.07% 2.48% +61 81 0.41305 21.73751 0.52186 6.34322 0.06509 2.64177 1.76% 1.71% +61 82 0.37493 23.87709 0.54642 6.70950 0.07866 2.71571 1.69% 1.62% +61 83 0.33763 26.49356 0.57100 7.08829 0.09138 2.80797 1.40% 1.51% +61 84 0.34552 25.97205 0.56806 7.01382 0.08642 2.73809 1.34% 1.61% +61 85 0.36723 24.60630 0.55878 6.78098 0.07399 2.58213 1.45% 1.84% +61 86 0.41630 21.84781 0.52819 6.33104 0.05551 2.33396 1.47% 1.41% +61 87 0.40291 22.60219 0.53780 6.46123 0.05930 2.33989 1.30% 1.54% +61 88 0.33600 27.02766 0.58042 7.12191 0.08358 2.61916 1.08% 1.46% +61 89 0.29714 28.55185 0.60129 7.57618 0.10157 2.78682 1.44% 2.79% +61 90 0.25864 32.09483 0.61963 8.08726 0.12173 2.94813 2.33% 4.15% +61 91 0.27850 29.16757 0.50830 8.74323 0.21320 3.82190 1.30% 1.49% +61 92 0.25251 33.37688 0.50370 9.37525 0.24379 3.98445 1.45% 2.34% +62 62 0.38334 22.69663 0.53803 6.28600 0.07863 2.99811 1.29% 3.40% +62 63 0.37796 23.21269 0.54683 6.31476 0.07521 2.95937 1.34% 3.27% +62 64 0.24928 32.13101 0.55491 8.11598 0.19581 3.79545 1.10% 1.05% +62 65 0.38157 23.31494 0.55323 6.26736 0.06521 2.83700 1.47% 2.47% +62 66 0.37796 23.67412 0.55722 6.30572 0.06482 2.81524 1.45% 2.34% +62 67 0.37221 24.17041 0.56230 6.36575 0.06549 2.79971 1.35% 2.34% +62 68 0.36983 24.45644 0.56688 6.38505 0.06329 2.74533 1.27% 1.86% +62 69 0.36775 24.75061 0.57337 6.38672 0.05888 2.64539 1.13% 1.26% +62 70 0.46866 18.63451 0.50445 5.68534 0.02689 2.10587 1.68% 1.69% +62 71 0.30301 28.50719 0.55707 7.31143 0.13993 3.42381 0.58% 0.70% +62 72 0.24779 34.49752 0.52376 8.67024 0.22845 3.91431 0.87% 1.96% +62 73 0.21212 38.51050 0.52207 9.51222 0.26581 4.07501 1.58% 5.04% +62 74 0.19893 40.33862 0.52538 9.83088 0.27570 4.11634 1.66% 5.33% +62 75 0.19884 40.51861 0.53148 9.79730 0.26968 4.08835 1.51% 5.00% +62 76 0.21249 38.84679 0.53895 9.42332 0.24856 3.99157 1.01% 3.88% +62 77 0.22774 37.18790 0.55035 9.00232 0.22192 3.85412 0.86% 2.46% +62 78 0.27736 32.41703 0.55891 7.98774 0.16373 3.52925 0.96% 1.00% +62 79 0.34307 26.79711 0.55311 7.01465 0.10382 3.09860 1.56% 1.87% +62 80 0.43235 20.81149 0.51093 6.13894 0.05672 2.60980 1.93% 2.30% +62 81 0.40023 22.54081 0.53441 6.42338 0.06536 2.66741 1.62% 1.55% +62 82 0.36343 24.76766 0.55755 6.78448 0.07902 2.74398 1.49% 1.41% +62 83 0.33088 27.15925 0.57785 7.13160 0.09127 2.83385 1.22% 1.35% +62 84 0.33730 26.71620 0.57574 7.07268 0.08695 2.76983 1.17% 1.44% +62 85 0.35764 25.34991 0.56736 6.85342 0.07500 2.61960 1.26% 1.61% +62 86 0.40696 22.39333 0.53707 6.39708 0.05597 2.36621 1.37% 1.37% +62 87 0.39291 23.22633 0.54729 6.53258 0.05980 2.37252 1.18% 1.49% +62 88 0.32863 27.68188 0.58677 7.18597 0.08460 2.65617 0.97% 1.38% +62 89 0.29305 29.02978 0.60522 7.60827 0.10173 2.81677 1.39% 2.53% +62 90 0.25630 32.52318 0.62221 8.10187 0.12149 2.97514 2.31% 3.80% +62 91 0.26504 30.41528 0.51435 8.94658 0.22061 3.88178 1.30% 2.12% +62 92 0.25288 33.41374 0.50403 9.36482 0.24309 4.00528 1.10% 1.65% +63 63 0.37415 23.38805 0.55351 6.33873 0.07234 2.92689 1.34% 2.97% +63 64 0.24755 32.51279 0.56460 8.06695 0.18785 3.76571 1.14% 1.16% +63 65 0.37756 23.56569 0.55903 6.28772 0.06341 2.82070 1.42% 2.29% +63 66 0.37386 23.96029 0.56306 6.32472 0.06307 2.80380 1.38% 2.16% +63 67 0.36890 24.43172 0.56755 6.37606 0.06355 2.79141 1.31% 2.12% +63 68 0.36878 24.57736 0.56984 6.38019 0.06138 2.74255 1.25% 1.72% +63 69 0.36761 24.81511 0.57462 6.37987 0.05777 2.65734 1.13% 1.23% +63 70 0.46594 18.77686 0.50732 5.70380 0.02674 2.13278 1.67% 1.73% +63 71 0.29941 28.94956 0.55864 7.34318 0.14195 3.46330 0.51% 0.75% +63 72 0.25330 34.08200 0.52209 8.55652 0.22460 3.92565 0.86% 2.60% +63 73 0.22725 36.86924 0.51975 9.16696 0.25300 4.05044 1.22% 3.96% +63 74 0.21644 38.25934 0.52357 9.40678 0.25999 4.07931 1.33% 4.55% +63 75 0.21798 38.19046 0.52915 9.34531 0.25287 4.04669 1.14% 3.90% +63 76 0.23130 36.73956 0.53661 9.00874 0.23209 3.94876 0.76% 3.39% +63 77 0.24370 35.53266 0.54875 8.67082 0.20754 3.81617 0.83% 2.21% +63 78 0.28823 31.56011 0.55944 7.78345 0.15233 3.49399 0.90% 0.94% +63 79 0.34033 27.19247 0.55957 7.00020 0.10010 3.09273 1.40% 1.61% +63 80 0.41528 21.77149 0.52663 6.25049 0.05809 2.64262 1.82% 2.16% +63 81 0.38571 23.49992 0.54745 6.52404 0.06684 2.70500 1.50% 1.48% +63 82 0.35311 25.63974 0.56755 6.85119 0.07934 2.77110 1.28% 1.20% +63 83 0.32510 27.77958 0.58380 7.16702 0.09110 2.85852 1.06% 1.20% +63 84 0.33094 27.34192 0.58182 7.11764 0.08724 2.79881 1.00% 1.28% +63 85 0.35276 25.79058 0.57241 6.88473 0.07483 2.64512 1.07% 1.37% +63 86 0.39953 22.86148 0.54432 6.44757 0.05615 2.39449 1.32% 1.37% +63 87 0.38599 23.68828 0.55413 6.58031 0.05988 2.39991 1.12% 1.50% +63 88 0.32278 28.25536 0.59206 7.23330 0.08516 2.68819 0.88% 1.34% +63 89 0.29024 29.42560 0.60868 7.62081 0.10108 2.83847 1.31% 2.22% +63 90 0.25585 32.76366 0.62400 8.08845 0.12015 2.99256 2.23% 3.50% +63 91 0.26395 30.65394 0.51706 8.93973 0.21899 3.89491 1.04% 1.64% +63 92 0.26164 32.71070 0.50443 9.16748 0.23393 3.98363 0.72% 0.82% +64 64 0.12773 47.53245 0.60169 9.89707 0.27058 4.14920 2.81% 5.01% +64 65 0.25231 32.54772 0.57853 7.89676 0.16916 3.67794 1.22% 1.72% +64 66 0.25827 32.23226 0.58387 7.77335 0.15786 3.61505 1.20% 2.10% +64 67 0.27118 31.14366 0.58878 7.54932 0.14003 3.50746 1.27% 2.19% +64 68 0.28888 29.62904 0.59303 7.27071 0.11809 3.35491 1.28% 2.14% +64 69 0.31530 27.44883 0.59466 6.90588 0.09004 3.11633 1.48% 2.56% +64 70 0.53359 15.49189 0.44907 5.32214 0.01734 2.05723 2.15% 2.35% +64 71 0.18717 39.72905 0.58870 8.89801 0.22413 3.92774 1.10% 1.73% +64 72 0.16326 46.98872 0.53870 10.23457 0.29805 4.26561 2.55% 6.85% +64 73 0.13794 53.08835 0.53408 11.04477 0.32798 4.38624 3.46% 8.35% +64 74 0.12187 58.24358 0.53307 11.60417 0.34506 4.45409 4.13% 9.77% +64 75 0.11704 60.34977 0.53651 11.74870 0.34645 4.46014 4.26% 10.23% +64 76 0.12504 58.02931 0.54514 11.39041 0.32982 4.39331 3.76% 9.60% +64 77 0.14770 51.81188 0.55882 10.56895 0.29348 4.24046 2.78% 8.89% +64 78 0.18894 44.21526 0.58140 9.32732 0.22966 3.93574 1.30% 4.84% +64 79 0.23797 36.57743 0.59580 8.26980 0.16623 3.57610 0.54% 0.70% +64 80 0.32847 25.88048 0.57076 7.09304 0.10077 3.12445 1.54% 2.63% +64 81 0.31541 27.03774 0.58343 7.21207 0.10116 3.09611 1.29% 1.42% +64 82 0.25413 33.09911 0.62256 7.86823 0.12331 3.18926 0.82% 1.77% +64 83 0.24262 34.46849 0.62560 8.07229 0.13178 3.23816 0.91% 2.23% +64 84 0.25948 32.41191 0.61947 7.87120 0.12105 3.14597 0.59% 1.15% +64 85 0.29996 28.30908 0.60146 7.40679 0.09858 2.94912 1.18% 1.78% +64 86 0.35295 24.19648 0.57125 6.89321 0.07580 2.71370 1.58% 1.84% +64 87 0.33467 25.42881 0.58408 7.06798 0.08125 2.74195 1.27% 2.51% +64 88 0.26429 31.96363 0.62348 7.83840 0.11223 3.01671 0.74% 0.86% +64 89 0.21810 35.32293 0.64603 8.42287 0.13587 3.19241 1.48% 3.22% +64 90 0.18433 40.81894 0.65894 8.93936 0.15673 3.33053 2.67% 6.38% +64 91 0.12402 54.77245 0.58949 11.07698 0.28649 4.24036 2.71% 8.23% +64 92 0.12910 56.46403 0.56682 11.42526 0.30408 4.33126 2.86% 7.62% +65 65 0.37168 23.88469 0.56768 6.32573 0.06065 2.79029 1.30% 1.94% +65 66 0.36774 24.35452 0.57217 6.35476 0.06009 2.78011 1.25% 1.82% +65 67 0.36684 24.61170 0.57381 6.36558 0.05935 2.76481 1.21% 1.77% +65 68 0.36611 24.82979 0.57479 6.38171 0.05911 2.74952 1.14% 1.69% +65 69 0.36822 24.86626 0.57670 6.35392 0.05508 2.67045 1.14% 1.17% +65 70 0.46804 18.73740 0.50715 5.68606 0.02480 2.14346 1.67% 1.62% +65 71 0.29162 29.94568 0.56493 7.39189 0.14344 3.51691 0.65% 1.20% +65 72 0.27313 32.55194 0.52772 8.09306 0.19915 3.86005 0.69% 1.99% +65 73 0.26262 33.57832 0.52533 8.33843 0.21205 3.92440 0.75% 2.72% +65 74 0.25766 34.13079 0.52657 8.45355 0.21578 3.94234 0.73% 2.47% +65 75 0.26082 33.88075 0.53147 8.38145 0.20771 3.90249 0.62% 2.76% +65 76 0.26203 33.88450 0.54014 8.31751 0.19782 3.84337 0.79% 2.54% +65 77 0.27122 33.12518 0.55178 8.08706 0.17699 3.71842 0.83% 2.33% +65 78 0.29702 31.18914 0.56723 7.55319 0.13575 3.43945 0.63% 0.75% +65 79 0.33128 28.28492 0.57289 7.02128 0.09584 3.09722 1.10% 1.20% +65 80 0.38762 23.57513 0.55213 6.43131 0.06025 2.70075 1.55% 1.88% +65 81 0.36816 24.87762 0.56489 6.63037 0.06695 2.74897 1.19% 1.15% +65 82 0.33802 27.08319 0.58253 6.94341 0.07945 2.81939 0.86% 0.80% +65 83 0.31854 28.62022 0.59151 7.19504 0.08994 2.89919 0.74% 0.95% +65 84 0.32167 28.37227 0.59087 7.17728 0.08746 2.85183 0.73% 0.98% +65 85 0.34032 26.92526 0.58355 6.97662 0.07613 2.70934 0.83% 0.99% +65 86 0.38769 23.68967 0.55596 6.52567 0.05635 2.44741 1.31% 1.53% +65 87 0.37577 24.47732 0.56473 6.64411 0.05950 2.44592 1.10% 1.60% +65 88 0.31546 29.11607 0.59956 7.28016 0.08498 2.73719 0.67% 1.00% +65 89 0.28727 30.01270 0.61392 7.61484 0.09880 2.86888 1.21% 1.61% +65 90 0.26195 32.52450 0.62505 7.96020 0.11300 2.98563 1.95% 3.13% +65 91 0.28469 29.34755 0.52351 8.47309 0.19180 3.78729 0.73% 1.16% +65 92 0.30423 29.47966 0.50961 8.26377 0.18616 3.77989 0.81% 1.41% +66 66 0.36912 24.23180 0.57272 6.34165 0.05817 2.76052 1.20% 1.69% +66 67 0.36895 24.45236 0.57408 6.34062 0.05697 2.74495 1.17% 1.61% +66 68 0.36806 24.70322 0.57530 6.35333 0.05664 2.73395 1.12% 1.54% +66 69 0.36917 24.82789 0.57714 6.33662 0.05369 2.67370 1.12% 1.13% +66 70 0.47087 18.64376 0.50542 5.66594 0.02371 2.14309 1.67% 1.58% +66 71 0.29706 29.65560 0.57166 7.24992 0.13129 3.46040 0.65% 1.38% +66 72 0.28798 31.40362 0.53597 7.75294 0.17605 3.76842 0.64% 1.54% +66 73 0.27701 32.44085 0.53285 7.99375 0.19015 3.84253 0.69% 1.50% +66 74 0.27408 32.76346 0.53347 8.06880 0.19244 3.85538 0.64% 1.66% +66 75 0.27507 32.74414 0.53827 8.04163 0.18665 3.82301 0.74% 2.10% +66 76 0.27259 33.09513 0.54597 8.05756 0.18144 3.78306 0.97% 2.22% +66 77 0.27818 32.66031 0.55654 7.91325 0.16528 3.67431 0.81% 2.16% +66 78 0.29700 31.41203 0.57224 7.50640 0.13076 3.42398 0.55% 0.73% +66 79 0.32599 28.92659 0.57923 7.04449 0.09478 3.10512 0.96% 1.02% +66 80 0.37695 24.38397 0.56189 6.50054 0.06115 2.72734 1.40% 1.72% +66 81 0.36194 25.42452 0.57092 6.66821 0.06714 2.77148 1.08% 1.02% +66 82 0.33292 27.62743 0.58716 6.97692 0.07992 2.84642 0.74% 0.71% +66 83 0.31848 28.76574 0.59269 7.18136 0.08882 2.91353 0.63% 0.86% +66 84 0.31880 28.74937 0.59351 7.19511 0.08769 2.87796 0.64% 0.84% +66 85 0.33498 27.45816 0.58800 7.01732 0.07702 2.74201 0.72% 0.82% +66 86 0.38325 24.03104 0.56030 6.55397 0.05645 2.47227 1.36% 1.65% +66 87 0.37343 24.71214 0.56746 6.65406 0.05910 2.46511 1.19% 1.76% +66 88 0.31264 29.49681 0.60261 7.29514 0.08475 2.75706 0.63% 0.71% +66 89 0.28714 30.19281 0.61588 7.59451 0.09697 2.87274 1.13% 1.54% +66 90 0.26979 31.89824 0.62292 7.83939 0.10729 2.95968 1.58% 2.84% +66 91 0.43529 22.70429 0.42227 7.06624 0.14244 3.55363 9.30% 8.62% +66 92 0.32471 28.13420 0.51692 7.84118 0.15837 3.63223 0.88% 1.90% +67 67 0.37105 24.28751 0.57386 6.32108 0.05509 2.72685 1.13% 1.49% +67 68 0.37328 24.34147 0.57388 6.29687 0.05284 2.69710 1.14% 1.23% +67 69 0.37157 24.65401 0.57607 6.31223 0.05235 2.67549 1.09% 1.09% +67 70 0.47366 18.55586 0.50362 5.64569 0.02273 2.14341 1.65% 1.53% +67 71 0.30463 29.18349 0.58038 7.06982 0.11499 3.36322 0.63% 1.33% +67 72 0.30220 30.36208 0.54646 7.43347 0.15134 3.65222 0.62% 0.89% +67 73 0.29550 30.98457 0.54362 7.58458 0.16088 3.71069 0.58% 0.95% +67 74 0.29322 31.24681 0.54434 7.64176 0.16244 3.72041 0.62% 1.43% +67 75 0.28789 31.80307 0.54793 7.73143 0.16417 3.72273 0.85% 1.94% +67 76 0.28218 32.41976 0.55376 7.81707 0.16405 3.70485 0.91% 2.31% +67 77 0.28135 32.58947 0.56286 7.79812 0.15580 3.63387 0.80% 2.22% +67 78 0.29560 31.76423 0.57753 7.47875 0.12688 3.41148 0.54% 0.82% +67 79 0.32106 29.53973 0.58467 7.06956 0.09427 3.11572 0.81% 0.86% +67 80 0.36946 25.00597 0.56856 6.54977 0.06198 2.75266 1.25% 1.55% +67 81 0.35610 25.93640 0.57543 6.71405 0.06847 2.80383 0.99% 0.97% +67 82 0.32896 28.08444 0.59036 7.00516 0.08068 2.87418 0.66% 0.66% +67 83 0.31563 29.15071 0.59511 7.20015 0.08926 2.93787 0.56% 0.69% +67 84 0.31537 29.17511 0.59605 7.22271 0.08858 2.90751 0.55% 0.70% +67 85 0.33050 27.93963 0.59146 7.05205 0.07803 2.77462 0.66% 0.72% +67 86 0.37320 24.75777 0.56789 6.63656 0.05891 2.52296 1.39% 2.12% +67 87 0.37111 24.91921 0.56935 6.67218 0.05954 2.49075 1.29% 1.96% +67 88 0.31088 29.78932 0.60512 7.29827 0.08400 2.76478 0.52% 0.65% +67 89 0.29126 29.93861 0.61508 7.53124 0.09366 2.85794 0.79% 1.32% +67 90 0.27853 31.14590 0.61943 7.72165 0.10204 2.92977 1.04% 2.27% +67 91 0.32908 26.51208 0.53408 7.62324 0.13684 3.47513 0.85% 2.04% +67 92 0.33902 27.29759 0.52755 7.52514 0.13343 3.47364 0.94% 2.16% +68 68 0.37638 24.10357 0.57225 6.27296 0.05137 2.68497 1.12% 1.17% +68 69 0.37429 24.45141 0.57446 6.28852 0.05126 2.67723 1.07% 1.06% +68 70 0.47567 18.49161 0.50164 5.63738 0.02269 2.16563 1.64% 1.54% +68 71 0.30708 29.15996 0.59026 6.96273 0.10267 3.27209 0.71% 0.96% +68 72 0.31319 29.63816 0.56124 7.16042 0.12557 3.49767 0.58% 0.57% +68 73 0.30897 30.06954 0.56001 7.25304 0.13102 3.53825 0.58% 1.01% +68 74 0.30345 30.61295 0.56006 7.35943 0.13649 3.57246 0.73% 1.66% +68 75 0.29437 31.48037 0.56120 7.52184 0.14443 3.61102 0.82% 2.00% +68 76 0.28528 32.38998 0.56444 7.67650 0.15028 3.62937 0.85% 2.19% +68 77 0.28168 32.79679 0.56994 7.72945 0.14838 3.59611 0.89% 2.34% +68 78 0.29324 32.19736 0.58239 7.47150 0.12437 3.40349 0.57% 1.06% +68 79 0.31750 30.01306 0.58814 7.09064 0.09436 3.12797 0.67% 0.71% +68 80 0.35660 26.02055 0.57723 6.66058 0.06616 2.80874 1.05% 1.56% +68 81 0.34698 26.69761 0.58095 6.80002 0.07207 2.85356 0.86% 0.92% +68 82 0.32266 28.72632 0.59410 7.06487 0.08325 2.91363 0.57% 0.64% +68 83 0.31222 29.56195 0.59688 7.23416 0.09090 2.96926 0.50% 0.49% +68 84 0.31189 29.58693 0.59765 7.25917 0.09046 2.94282 0.48% 0.60% +68 85 0.32310 28.63854 0.59529 7.13246 0.08161 2.82467 0.58% 0.66% +68 86 0.36465 25.41222 0.57373 6.71393 0.06162 2.56826 1.39% 2.29% +68 87 0.36054 25.73435 0.57658 6.76861 0.06289 2.54074 1.31% 2.27% +68 88 0.31375 29.65113 0.60474 7.25475 0.08151 2.74806 0.44% 0.49% +68 89 0.29750 29.48405 0.61265 7.45119 0.08986 2.83089 0.44% 0.83% +68 90 0.28660 30.47028 0.61613 7.61843 0.09727 2.89479 0.58% 1.55% +68 91 0.36598 24.29737 0.53126 7.09161 0.10276 3.22517 1.20% 1.70% +68 92 0.37141 25.24648 0.52810 7.03528 0.10049 3.22837 1.31% 1.82% +69 69 0.37207 24.54341 0.57429 6.32527 0.05364 2.71136 1.01% 1.07% +69 70 0.45300 19.37687 0.51645 5.83046 0.03056 2.34288 1.49% 1.59% +69 71 0.32260 28.01830 0.60214 6.67145 0.07526 3.01112 0.63% 0.79% +69 72 0.33097 28.41521 0.58171 6.77663 0.08732 3.18551 0.69% 1.07% +69 73 0.31967 29.45735 0.58234 6.94862 0.09799 3.27709 0.85% 1.71% +69 74 0.31361 30.01063 0.58038 7.07202 0.10601 3.34136 0.85% 2.47% +69 75 0.30039 31.22338 0.57942 7.29905 0.12019 3.43732 0.93% 2.76% +69 76 0.28827 32.38103 0.57818 7.52464 0.13355 3.51541 1.08% 2.77% +69 77 0.28044 33.16067 0.57892 7.67757 0.14064 3.54427 1.20% 2.85% +69 78 0.28821 32.89644 0.58806 7.50401 0.12373 3.39646 0.77% 1.64% +69 79 0.30396 31.45399 0.59614 7.23250 0.09990 3.16537 0.49% 0.80% +69 80 0.33949 27.42840 0.58733 6.82690 0.07318 2.88004 0.74% 1.44% +69 81 0.33186 27.96297 0.58890 6.95930 0.07923 2.92568 0.60% 0.87% +69 82 0.31371 29.60464 0.59864 7.16251 0.08766 2.95907 0.45% 0.80% +69 83 0.30643 30.18728 0.59978 7.29858 0.09379 3.00123 0.39% 0.42% +69 84 0.30110 30.67560 0.60334 7.38141 0.09556 2.98962 0.36% 0.41% +69 85 0.30953 29.91869 0.60285 7.28198 0.08762 2.88133 0.47% 0.62% +69 86 0.34146 27.28425 0.59146 6.91345 0.06708 2.61840 0.92% 1.65% +69 87 0.33834 27.53124 0.59339 6.96545 0.06827 2.58643 1.02% 1.88% +69 88 0.31781 29.41492 0.60572 7.18449 0.07647 2.68560 0.48% 0.51% +69 89 0.30196 29.21272 0.61381 7.37217 0.08423 2.76552 0.46% 0.81% +69 90 0.29398 29.89906 0.61534 7.50922 0.09068 2.82255 0.49% 1.54% +69 91 0.41295 21.80262 0.51856 6.53781 0.06850 2.88612 1.56% 2.30% +69 92 0.41100 22.96382 0.52032 6.54377 0.06868 2.91054 1.71% 2.56% +70 70 0.53567 15.69790 0.44941 5.34731 0.01492 1.87301 1.49% 1.38% +70 71 0.42627 19.04662 0.54112 5.94267 0.03261 2.41823 1.05% 1.14% +70 72 0.38444 23.20230 0.56700 6.29385 0.04856 2.73961 1.34% 1.31% +70 73 0.36163 24.76327 0.57648 6.53235 0.06188 2.92202 1.29% 1.47% +70 74 0.33959 26.41445 0.58182 6.79809 0.07859 3.10825 1.31% 1.81% +70 75 0.31796 28.16010 0.58337 7.09835 0.09867 3.28963 1.25% 1.98% +70 76 0.30347 29.40922 0.58096 7.33899 0.11557 3.41975 0.96% 1.91% +70 77 0.28986 30.64106 0.57897 7.58301 0.13116 3.51436 0.83% 1.68% +70 78 0.30252 29.84758 0.58724 7.34422 0.11023 3.32231 0.91% 1.23% +70 79 0.33218 27.24235 0.58313 6.97581 0.08469 3.06127 1.05% 1.10% +70 80 0.41071 21.35962 0.54023 6.27878 0.04907 2.62644 1.47% 2.38% +70 81 0.39106 22.45111 0.55093 6.48347 0.05801 2.72178 1.31% 1.90% +70 82 0.36524 23.99142 0.56689 6.73473 0.06787 2.78142 1.18% 1.98% +70 83 0.33855 25.83309 0.58025 7.03700 0.08120 2.90234 1.00% 1.30% +70 84 0.32501 26.89020 0.58876 7.19780 0.08623 2.91528 0.91% 0.91% +70 85 0.34484 25.48662 0.58330 6.97749 0.07185 2.71662 1.08% 1.40% +70 86 0.38211 23.07708 0.56240 6.63522 0.05549 2.46651 1.14% 1.25% +70 87 0.42335 20.72363 0.52678 6.37691 0.04987 2.35391 1.69% 2.78% +70 88 0.40023 22.00303 0.54551 6.55375 0.05426 2.42396 1.40% 1.65% +70 89 0.38165 21.65129 0.55378 6.79328 0.06457 2.55799 1.19% 1.15% +70 90 0.35712 23.00482 0.56922 7.03869 0.07367 2.65627 1.24% 1.19% +70 91 0.54846 16.10592 0.42688 5.48926 0.02467 2.20989 1.82% 1.76% +70 92 0.55183 16.55283 0.42745 5.41527 0.02071 2.13555 2.18% 2.07% +71 71 0.24329 31.25207 0.61373 7.53130 0.14298 3.51793 2.20% 5.60% +71 72 0.25433 34.53558 0.55628 7.91261 0.18939 3.87204 2.09% 7.23% +71 73 0.22157 38.48289 0.53963 8.67641 0.23880 4.09917 2.89% 8.34% +71 74 0.20986 40.08153 0.53090 9.02486 0.25923 4.19415 3.03% 10.34% +71 75 0.18354 44.25600 0.52177 9.76489 0.29469 4.33398 3.75% 10.45% +71 76 0.18523 44.33278 0.53716 9.59477 0.27760 4.25552 3.55% 10.77% +71 77 0.18929 44.11734 0.56162 9.29632 0.24909 4.11187 3.28% 8.90% +71 78 0.19701 44.44998 0.60368 8.77143 0.19931 3.81490 3.05% 6.47% +71 79 0.23125 38.98682 0.62416 8.00871 0.14459 3.46806 1.47% 3.28% +71 80 0.26927 32.43596 0.62429 7.43007 0.10644 3.18626 0.51% 0.55% +71 81 0.25540 34.21859 0.63245 7.61042 0.11216 3.20674 0.70% 1.61% +71 82 0.22686 38.11408 0.63974 8.03691 0.13340 3.30662 1.43% 3.72% +71 83 0.22985 37.42321 0.63787 8.06742 0.13228 3.29924 1.24% 3.65% +71 84 0.24210 35.77228 0.63778 7.88879 0.12012 3.19335 0.84% 4.24% +71 85 0.25101 34.71260 0.64066 7.74300 0.10834 3.07248 1.01% 4.20% +71 86 0.28754 30.45473 0.62731 7.30541 0.08515 2.83496 0.67% 0.67% +71 87 0.29582 29.83734 0.62460 7.18543 0.07958 2.74675 0.72% 1.41% +71 88 0.24362 35.67957 0.64532 7.89157 0.11106 3.02005 0.99% 2.90% +71 89 0.21072 37.20284 0.66116 8.30949 0.12812 3.14625 1.62% 5.00% +71 90 0.17377 44.17793 0.67394 8.89901 0.15228 3.29687 2.95% 6.77% +71 91 0.19645 38.78380 0.61287 9.14404 0.19068 3.74255 0.90% 4.06% +71 92 0.20139 41.22617 0.59382 9.32413 0.20479 3.83664 1.10% 3.67% +72 72 0.25184 35.02059 0.49585 8.63852 0.25231 4.18127 2.63% 8.88% +72 73 0.21069 39.57748 0.47448 9.87132 0.31484 4.42463 3.81% 9.60% +72 74 0.20721 40.16134 0.46860 10.06089 0.32418 4.47524 3.57% 12.64% +72 75 0.19869 41.51793 0.47489 10.26697 0.32642 4.48003 3.73% 12.70% +72 76 0.17945 44.64478 0.48699 10.72883 0.33356 4.49047 4.52% 10.22% +72 77 0.21193 40.58984 0.51608 9.53253 0.27199 4.23934 3.15% 10.23% +72 78 0.22565 40.20827 0.55716 8.85233 0.21719 3.94336 2.57% 7.98% +72 79 0.24967 37.42410 0.58311 8.20167 0.16722 3.64262 1.46% 3.08% +72 80 0.29397 31.50480 0.58953 7.44944 0.11650 3.30559 0.47% 0.57% +72 81 0.28354 32.59173 0.59787 7.59106 0.11859 3.29774 0.80% 2.27% +72 82 0.24270 37.11765 0.60843 8.23279 0.14887 3.43703 1.91% 4.23% +72 83 0.24931 36.36015 0.60880 8.13837 0.14189 3.39167 1.56% 4.36% +72 84 0.25878 35.34781 0.61161 7.97479 0.12961 3.29218 1.37% 5.23% +72 85 0.26493 34.73623 0.61634 7.86013 0.11873 3.18332 1.56% 4.87% +72 86 0.29152 32.02285 0.61208 7.48305 0.09640 2.96852 0.75% 1.59% +72 87 0.28919 32.39172 0.61467 7.50207 0.09614 2.93131 0.49% 0.82% +72 88 0.24978 36.50333 0.61976 8.17954 0.13046 3.21102 1.46% 5.28% +72 89 0.21212 39.41518 0.63368 8.73527 0.15419 3.36523 2.20% 7.93% +72 90 0.17763 45.19262 0.63867 9.43083 0.18370 3.53614 3.55% 9.54% +72 91 0.13505 53.56640 0.58874 11.12660 0.27621 4.19306 3.34% 8.77% +72 92 0.15128 50.68323 0.56296 11.21574 0.28577 4.25424 3.57% 11.01% +73 73 0.20170 40.31313 0.46306 10.27860 0.33524 4.50937 3.85% 12.62% +73 74 0.18541 42.93409 0.46751 10.74331 0.34708 4.55131 4.37% 12.43% +73 75 0.18916 43.03887 0.48107 10.47239 0.32977 4.48674 4.12% 14.17% +73 76 0.17794 45.26797 0.49575 10.65869 0.32631 4.45898 4.62% 11.56% +73 77 0.20571 41.70256 0.52365 9.61116 0.27064 4.22748 3.39% 10.60% +73 78 0.22013 41.14132 0.55949 8.95552 0.22038 3.95579 2.62% 7.96% +73 79 0.24505 38.14419 0.58470 8.28135 0.17025 3.65827 1.44% 3.05% +73 80 0.28107 32.87972 0.59435 7.62761 0.12459 3.35702 0.56% 1.08% +73 81 0.26835 34.25859 0.60265 7.81452 0.12900 3.36720 1.14% 3.00% +73 82 0.23383 38.35164 0.60996 8.39433 0.15621 3.48389 2.07% 4.38% +73 83 0.23799 37.89503 0.61234 8.32313 0.14966 3.44001 1.89% 4.96% +73 84 0.24217 37.45028 0.61696 8.23754 0.14087 3.36230 1.91% 6.37% +73 85 0.25501 35.96955 0.61966 8.01759 0.12533 3.22767 1.51% 5.86% +73 86 0.27061 34.23199 0.62000 7.77926 0.10940 3.07171 0.91% 2.59% +73 87 0.26490 35.01556 0.62323 7.85834 0.11187 3.05818 0.87% 1.97% +73 88 0.22893 39.20734 0.62492 8.53908 0.14614 3.31586 1.96% 6.94% +73 89 0.17826 45.34972 0.64302 9.34782 0.17872 3.51149 3.41% 8.75% +73 90 0.15634 49.95337 0.64183 9.89062 0.20183 3.64034 4.34% 11.02% +73 91 0.11053 62.35031 0.59037 11.83637 0.29910 4.29961 4.85% 13.75% +73 92 0.13407 55.20860 0.56451 11.71883 0.30142 4.32976 4.77% 15.09% +74 74 0.18207 43.35727 0.47490 10.76297 0.34303 4.52970 4.44% 14.01% +74 75 0.15801 48.05721 0.48571 11.42505 0.35628 4.56699 5.53% 11.86% +74 76 0.17721 45.71756 0.50702 10.53733 0.31577 4.41123 4.60% 12.18% +74 77 0.20147 42.58250 0.53178 9.63509 0.26676 4.20342 3.60% 11.15% +74 78 0.20765 43.25484 0.56163 9.21163 0.23072 3.99766 2.85% 6.09% +74 79 0.24308 38.56763 0.58704 8.30256 0.16988 3.65360 1.35% 3.05% +74 80 0.27115 34.02674 0.59819 7.76824 0.13066 3.39227 0.69% 1.50% +74 81 0.25470 35.89133 0.60643 8.02881 0.13887 3.42804 1.45% 3.45% +74 82 0.22528 39.61884 0.61169 8.55165 0.16304 3.52216 2.17% 4.72% +74 83 0.22375 39.89470 0.61629 8.57254 0.15997 3.49352 2.29% 5.99% +74 84 0.22591 39.69464 0.62200 8.51201 0.15208 3.42301 2.31% 6.74% +74 85 0.23750 38.20141 0.62461 8.30673 0.13789 3.30493 1.86% 6.29% +74 86 0.24874 36.85065 0.62710 8.11452 0.12415 3.17673 1.29% 3.09% +74 87 0.24525 37.35727 0.62785 8.18644 0.12690 3.16788 1.20% 3.20% +74 88 0.20408 42.98306 0.63018 9.00290 0.16574 3.43498 2.74% 8.15% +74 89 0.16244 48.82704 0.64477 9.69244 0.19279 3.59209 3.88% 11.34% +74 90 0.14624 52.72558 0.64279 10.13627 0.21098 3.69019 4.67% 14.78% +74 91 0.10616 64.52170 0.59199 11.94770 0.30185 4.31651 5.45% 15.66% +74 92 0.12069 59.57190 0.56755 12.11121 0.31176 4.37573 5.31% 16.53% +75 75 0.16716 46.54634 0.49884 10.94421 0.33400 4.47607 5.06% 12.59% +75 76 0.17992 45.41502 0.51891 10.32936 0.30118 4.34413 4.35% 11.61% +75 77 0.18815 44.84053 0.53951 9.89467 0.27233 4.21285 3.84% 9.32% +75 78 0.20381 44.15902 0.56736 9.24237 0.22883 3.98199 2.70% 4.91% +75 79 0.24092 39.03653 0.59108 8.31136 0.16801 3.63520 1.33% 2.83% +75 80 0.25813 35.60238 0.60352 7.95644 0.13835 3.42889 0.89% 1.95% +75 81 0.23857 37.95639 0.61097 8.29326 0.15045 3.48927 1.79% 4.17% +75 82 0.21253 41.59366 0.61559 8.78088 0.17189 3.56145 2.54% 5.74% +75 83 0.20901 42.20380 0.62087 8.83931 0.17011 3.53783 2.72% 6.36% +75 84 0.21097 41.97991 0.62561 8.78907 0.16343 3.47850 2.66% 7.11% +75 85 0.22229 40.33317 0.62804 8.58039 0.14968 3.37102 2.09% 6.34% +75 86 0.23616 38.49060 0.62931 8.34072 0.13454 3.24374 1.35% 3.92% +75 87 0.22995 39.36843 0.62986 8.47185 0.14019 3.25673 1.36% 4.54% +75 88 0.18125 47.07864 0.63332 9.48328 0.18543 3.54513 3.60% 8.76% +75 89 0.13620 56.12918 0.64777 10.30249 0.21602 3.71353 5.07% 12.24% +75 90 0.12265 60.80782 0.64793 10.69374 0.22943 3.77703 5.95% 12.74% +75 91 0.10338 66.49772 0.59644 11.97439 0.30017 4.30650 5.52% 15.55% +75 92 0.11967 60.38929 0.57220 12.07682 0.30813 4.35796 5.25% 15.83% +76 76 0.18938 43.88660 0.53039 9.95839 0.28024 4.24864 3.96% 11.52% +76 77 0.19998 43.07184 0.55160 9.49535 0.24842 4.09927 3.06% 8.45% +76 78 0.21188 43.13855 0.57933 8.95655 0.20879 3.87337 2.36% 5.22% +76 79 0.23313 40.36001 0.59973 8.39491 0.16715 3.60871 1.56% 3.30% +76 80 0.24135 37.77339 0.61148 8.20261 0.14717 3.46100 1.31% 2.90% +76 81 0.22468 39.92377 0.61691 8.51881 0.15841 3.51720 2.18% 4.94% +76 82 0.19950 43.82958 0.62098 9.01374 0.17953 3.58556 3.08% 6.27% +76 83 0.19538 44.53629 0.62461 9.10625 0.18001 3.57610 3.18% 6.99% +76 84 0.19859 44.06360 0.62817 9.03770 0.17324 3.52107 2.93% 7.01% +76 85 0.20939 42.33558 0.63034 8.82949 0.16027 3.42505 2.30% 6.50% +76 86 0.22124 40.59635 0.63198 8.61591 0.14678 3.31706 1.64% 4.30% +76 87 0.20928 42.42816 0.63335 8.86600 0.15737 3.36003 1.83% 5.17% +76 88 0.17176 49.07789 0.63311 9.72061 0.19513 3.59428 3.85% 10.51% +76 89 0.13783 55.97998 0.65112 10.23692 0.21104 3.67599 4.65% 11.95% +76 90 0.13362 57.29880 0.65188 10.37159 0.21450 3.68804 4.84% 12.65% +76 91 0.68827 13.60057 0.31173 4.32638 0.00000 0.00000 5.54% 14.43% +76 92 0.12952 57.78235 0.57950 11.65420 0.29097 4.27605 4.86% 14.45% +77 77 0.21474 40.95611 0.56709 9.04423 0.21817 3.93784 2.50% 6.99% +77 78 0.22436 41.41920 0.59415 8.59228 0.18149 3.70833 1.97% 5.22% +77 79 0.23037 40.92524 0.60973 8.37924 0.15990 3.53770 1.71% 4.14% +77 80 0.22689 39.79966 0.61855 8.43589 0.15456 3.47588 1.83% 3.94% +77 81 0.21164 41.98819 0.62473 8.71956 0.16362 3.51891 2.76% 6.43% +77 82 0.18993 45.67640 0.62548 9.19163 0.18459 3.59201 3.46% 7.56% +77 83 0.18771 46.04857 0.62772 9.25960 0.18457 3.58221 3.33% 7.45% +77 84 0.19158 45.39127 0.63015 9.18508 0.17827 3.53338 2.97% 7.42% +77 85 0.20051 43.87882 0.63204 9.01172 0.16745 3.45449 2.42% 6.49% +77 86 0.20617 43.01248 0.63571 8.89531 0.15811 3.37472 1.89% 4.47% +77 87 0.19421 44.96702 0.63478 9.18743 0.17102 3.43222 2.16% 6.04% +77 88 0.16908 49.89819 0.63799 9.74545 0.19293 3.56329 3.48% 8.70% +77 89 0.14438 54.36019 0.65616 10.03188 0.19946 3.59456 3.79% 9.10% +77 90 0.14174 55.09994 0.65662 10.12788 0.20164 3.60088 3.91% 9.47% +77 91 0.10202 69.04883 0.61307 11.79468 0.28491 4.21196 4.76% 10.98% +77 92 0.12188 61.10216 0.58995 11.75553 0.28816 4.24516 4.49% 10.67% +78 78 0.21848 42.31387 0.61438 8.54719 0.16714 3.55516 2.09% 4.81% +78 79 0.21117 44.05717 0.62427 8.63345 0.16456 3.49501 2.21% 4.21% +78 80 0.21869 41.96010 0.62885 8.48379 0.15246 3.42165 1.98% 5.24% +78 81 0.21024 42.99963 0.63116 8.68428 0.15860 3.45079 2.40% 5.98% +78 82 0.18682 47.15570 0.63532 9.15729 0.17786 3.50752 3.10% 7.02% +78 83 0.19242 45.95648 0.63186 9.10623 0.17572 3.50568 2.65% 6.74% +78 84 0.19323 45.80670 0.63315 9.11012 0.17362 3.48284 2.46% 6.53% +78 85 0.19429 45.61021 0.63562 9.10420 0.17009 3.44396 2.19% 5.87% +78 86 0.19494 45.51643 0.63890 9.10006 0.16616 3.39905 1.88% 4.51% +78 87 0.19972 44.81874 0.64002 9.00641 0.16026 3.33077 1.42% 2.42% +78 88 0.18547 47.61230 0.64474 9.29636 0.16980 3.39077 2.49% 5.46% +78 89 0.16266 50.95296 0.66265 9.53044 0.17469 3.41576 2.71% 5.91% +78 90 0.16001 51.62635 0.66335 9.61521 0.17664 3.42179 2.91% 6.32% +78 91 0.15924 50.48798 0.62588 10.06541 0.21487 3.84428 1.56% 5.35% +78 92 0.18316 46.91328 0.60278 9.90516 0.21405 3.86285 1.39% 5.23% +79 79 0.20463 44.96633 0.63053 8.73611 0.16484 3.45776 2.42% 5.79% +79 80 0.21718 42.62537 0.63465 8.47903 0.14817 3.35543 1.71% 3.85% +79 81 0.21301 42.89732 0.63544 8.60729 0.15155 3.37282 1.79% 4.11% +79 82 0.18964 46.97015 0.63900 9.07167 0.17136 3.44040 2.56% 4.93% +79 83 0.19598 45.55894 0.63390 9.01913 0.17012 3.44875 2.14% 5.06% +79 84 0.19048 46.47892 0.63558 9.15969 0.17395 3.45846 2.14% 5.36% +79 85 0.18356 47.78296 0.63905 9.31838 0.17739 3.46200 2.19% 4.74% +79 86 0.21308 42.55444 0.63738 8.75410 0.14954 3.26698 1.18% 1.15% +79 87 0.23130 39.79993 0.63143 8.46848 0.13727 3.15326 1.70% 2.64% +79 88 0.22308 41.09320 0.63580 8.61993 0.14112 3.18263 1.01% 1.99% +79 89 0.19944 43.04230 0.65377 8.85977 0.14679 3.21661 0.93% 2.24% +79 90 0.19568 43.75045 0.65487 8.95554 0.14944 3.22854 1.05% 2.96% +79 91 0.21652 39.29629 0.62036 8.91860 0.16312 3.52315 1.12% 1.17% +79 92 0.24398 37.40414 0.59700 8.69357 0.15902 3.52510 1.20% 1.29% +80 80 0.23916 35.45765 0.62884 8.16955 0.13200 3.23125 0.91% 1.06% +80 81 0.22855 37.00991 0.63106 8.39168 0.14039 3.28616 1.14% 1.99% +80 82 0.20650 40.45455 0.63308 8.80402 0.16042 3.37984 1.59% 2.68% +80 83 0.19255 42.66447 0.63686 9.09176 0.17060 3.43202 1.78% 3.34% +80 84 0.18450 44.15535 0.63932 9.27516 0.17618 3.45392 1.95% 3.26% +80 85 0.19917 41.93388 0.64061 8.98806 0.16022 3.33854 1.42% 2.18% +80 86 0.25638 34.32696 0.62189 8.11098 0.12173 3.05926 2.05% 3.51% +80 87 0.30631 29.15919 0.58764 7.59337 0.10605 2.92123 2.99% 4.78% +80 88 0.26199 33.78938 0.61610 8.10705 0.12190 3.03965 1.98% 2.60% +80 89 0.23517 34.42502 0.63452 8.40274 0.13031 3.09526 1.50% 1.63% +80 90 0.22818 35.34732 0.63737 8.53249 0.13445 3.11984 1.20% 1.27% +80 91 0.29877 27.48521 0.57504 7.92928 0.12619 3.27628 2.50% 3.48% +80 92 0.29957 29.72411 0.57207 7.95845 0.12837 3.31384 2.31% 3.89% +81 81 0.21550 38.31215 0.63414 8.61819 0.15036 3.34643 1.40% 3.18% +81 82 0.19184 42.36135 0.63709 9.08923 0.17107 3.44059 1.87% 3.66% +81 83 0.18217 44.15061 0.63807 9.33528 0.17977 3.48407 1.99% 3.53% +81 84 0.18461 43.94334 0.64175 9.28453 0.17364 3.42767 1.66% 4.19% +81 85 0.20567 40.78250 0.64014 8.89985 0.15419 3.28604 1.17% 2.52% +81 86 0.26203 33.54835 0.61776 8.08629 0.12020 3.03280 2.09% 2.94% +81 87 0.31462 28.37899 0.58263 7.52311 0.10275 2.88421 3.03% 4.49% +81 88 0.25528 34.55515 0.62041 8.20614 0.12432 3.04362 1.83% 1.94% +81 89 0.23064 34.97233 0.63852 8.45445 0.13083 3.08669 1.53% 2.04% +81 90 0.22238 36.12641 0.64181 8.60367 0.13581 3.11832 1.35% 2.90% +81 91 0.28418 28.88625 0.59248 8.03001 0.12334 3.22398 2.26% 2.37% +81 92 0.30139 29.65798 0.57824 7.89302 0.12038 3.22985 2.26% 2.35% +82 82 0.16295 46.73301 0.64093 9.70150 0.19612 3.53237 2.73% 4.12% +82 83 0.16907 46.48773 0.64187 9.58129 0.18906 3.49517 2.27% 5.31% +82 84 0.16743 47.39812 0.64734 9.59255 0.18523 3.45629 2.17% 4.47% +82 85 0.19985 41.82991 0.64193 8.98231 0.15822 3.27964 1.36% 2.78% +82 86 0.26070 33.78810 0.61741 8.09242 0.12189 3.01788 2.31% 2.72% +82 87 0.32504 27.54164 0.57517 7.39678 0.09980 2.81935 3.32% 4.74% +82 88 0.23160 37.62851 0.63366 8.51348 0.13474 3.08242 1.61% 2.73% +82 89 0.20716 38.30449 0.65300 8.75096 0.13984 3.11584 1.37% 3.60% +82 90 0.20053 39.41611 0.65563 8.88299 0.14384 3.13988 1.39% 4.76% +82 91 0.23241 34.55696 0.62947 8.59393 0.13812 3.26411 1.75% 3.32% +82 92 0.25171 34.95792 0.61194 8.46870 0.13635 3.27741 1.77% 3.20% +83 83 0.17072 45.39593 0.64297 9.56336 0.18630 3.46686 2.06% 6.02% +83 84 0.17674 45.29474 0.64611 9.42390 0.17716 3.39730 1.71% 4.26% +83 85 0.20454 41.00166 0.64037 8.92803 0.15509 3.24605 1.56% 2.55% +83 86 0.26105 33.63976 0.61622 8.11913 0.12272 3.01014 2.38% 2.47% +83 87 0.29961 29.77990 0.59027 7.68932 0.11012 2.90066 3.03% 3.96% +83 88 0.24308 36.03903 0.62597 8.39637 0.13094 3.04799 1.97% 2.81% +83 89 0.22001 36.44255 0.64500 8.60553 0.13499 3.07617 1.76% 3.49% +83 90 0.21145 37.73553 0.64934 8.75330 0.13921 3.10278 1.80% 4.32% +83 91 0.24117 33.24805 0.62105 8.56173 0.13778 3.25559 1.71% 3.20% +83 92 0.25755 34.03914 0.60492 8.47428 0.13752 3.28013 1.73% 3.29% +84 84 0.19598 41.36432 0.64044 9.09336 0.16359 3.29992 1.49% 3.55% +84 85 0.21500 39.24320 0.63689 8.76574 0.14812 3.18420 1.78% 2.94% +84 86 0.25913 33.85909 0.61771 8.14923 0.12316 2.99495 2.39% 2.37% +84 87 0.33186 26.89388 0.56971 7.36178 0.09843 2.78998 3.16% 3.89% +84 88 0.27948 31.88013 0.60633 7.93223 0.11420 2.90851 2.65% 3.16% +84 89 0.24523 33.25832 0.63273 8.26804 0.12204 2.96393 2.43% 3.93% +84 90 0.23759 34.27259 0.63664 8.39576 0.12577 2.98997 2.20% 5.37% +84 91 0.26403 30.75358 0.60899 8.28185 0.12697 3.16338 2.20% 3.12% +84 92 0.27628 32.03793 0.59636 8.22845 0.12736 3.19228 2.11% 2.97% +85 85 0.23290 36.37412 0.62900 8.52183 0.13810 3.09979 2.06% 2.92% +85 86 0.38907 22.64825 0.52684 6.88483 0.08410 2.67585 3.39% 3.34% +85 87 0.50235 17.72179 0.43575 6.02525 0.06190 2.44283 3.08% 3.03% +85 88 0.35266 25.40601 0.55848 7.17314 0.08886 2.68204 3.28% 4.16% +85 89 0.29128 28.45339 0.60525 7.74490 0.10347 2.79669 3.03% 4.67% +85 90 0.26738 30.94530 0.62137 8.01988 0.11125 2.85511 2.67% 4.80% +85 91 0.32655 25.34560 0.56875 7.62779 0.10470 2.97995 2.70% 3.78% +85 92 0.32571 27.52279 0.56830 7.65487 0.10600 3.01448 2.55% 3.45% +86 86 0.60280 15.10085 0.36095 5.19946 0.03624 2.11363 3.00% 3.06% +86 87 0.54183 16.64676 0.41070 5.67194 0.04747 2.21991 2.80% 2.60% +86 88 0.45897 19.49964 0.47732 6.30466 0.06372 2.41563 3.14% 3.00% +86 89 0.40584 20.71710 0.51751 6.78066 0.07665 2.54158 2.79% 2.86% +86 90 0.33702 24.87280 0.57383 7.33183 0.08914 2.64356 2.58% 2.90% +86 91 0.44504 19.12892 0.47878 6.64713 0.07618 2.72172 2.49% 2.35% +86 92 0.40710 22.13954 0.51217 6.89154 0.08073 2.78227 2.49% 2.33% +87 87 0.54931 16.37386 0.40346 5.61924 0.04723 2.16629 2.58% 2.46% +87 88 0.42529 21.05147 0.50931 6.51062 0.06539 2.38075 2.73% 2.52% +87 89 0.38133 22.07516 0.54329 6.90335 0.07538 2.47859 2.53% 2.35% +87 90 0.33137 25.36023 0.58339 7.32325 0.08524 2.56425 2.41% 2.40% +87 91 0.50566 17.17704 0.43345 6.14188 0.06089 2.52994 2.24% 2.42% +87 92 0.47483 19.07925 0.46156 6.32193 0.06361 2.58061 2.26% 2.91% +88 88 0.34442 25.92244 0.56832 7.22727 0.08726 2.59147 2.86% 3.78% +88 89 0.27770 30.13644 0.62006 7.83140 0.10224 2.71455 2.93% 5.06% +88 90 0.24822 33.51366 0.63964 8.18414 0.11214 2.78902 2.85% 6.86% +88 91 0.27030 30.28548 0.61389 8.12698 0.11581 3.00615 2.66% 4.13% +88 92 0.27657 32.14671 0.60447 8.15839 0.11896 3.05466 2.52% 3.81% +89 89 0.22425 30.22920 0.65885 8.35132 0.11690 2.82374 3.12% 6.89% +89 90 0.16898 39.43786 0.69677 8.98965 0.13426 2.94182 4.12% 8.01% +89 91 0.20336 33.26550 0.65975 8.81830 0.13688 3.15894 3.25% 6.90% +89 92 0.22123 36.42165 0.64015 8.76230 0.13862 3.19727 3.04% 7.12% +90 90 0.15990 40.58317 0.70008 9.14207 0.14002 2.97905 3.89% 11.33% +90 91 0.16080 40.38019 0.68473 9.36763 0.15447 3.27783 4.10% 10.43% +90 92 0.17676 44.30688 0.66137 9.43757 0.16187 3.34889 4.34% 10.13% +91 91 0.06929 77.46880 0.66088 11.83507 0.26983 4.11117 2.21% 8.77% +91 92 0.10017 65.70776 0.61783 11.93751 0.28200 4.19072 2.42% 10.50% +92 92 0.10508 61.03383 0.59254 12.47411 0.30239 4.29895 2.77% 10.69% diff --git a/maple/function/calculator/mace/_macepol_calculator.py b/maple/function/calculator/mace/_macepol_calculator.py index ae8400fb..54568d13 100644 --- a/maple/function/calculator/mace/_macepol_calculator.py +++ b/maple/function/calculator/mace/_macepol_calculator.py @@ -11,6 +11,16 @@ from ._common import one_hot_node_attrs, radius_graph_no_pbc +def _macepol_atomic_charges(density_coefficients, n_atoms: int) -> np.ndarray: + density = density_coefficients.detach().cpu().numpy() + density = np.asarray(density, dtype=float) + if density.ndim != 2 or density.shape[0] < n_atoms or density.shape[1] < 1: + raise ValueError( + "MACE-POLAR density coefficients do not contain one monopole per atom." + ) + return density[:n_atoms, 0].copy() + + # Model name → filename mapping _MACEPOL_MODEL_FILES = { 'macepols': 'macepols.pt', @@ -42,7 +52,7 @@ class MACEPolCalculator(CalcABC): Supports total_charge and total_spin via atoms.info['charge'] and atoms.info['mult']. """ - implemented_properties = ['energy', 'forces', 'free_energy', 'hessian'] + implemented_properties = ['energy', 'forces', 'free_energy', 'hessian', 'charges'] MODEL_NAMES = ('macepols', 'macepolm', 'macepoll') MODEL_ENERGY_UNIT = 'eV' @@ -77,6 +87,7 @@ def __init__(self, solvent: Solvent type. """ super().__init__() + self.model_name = str(model).strip().lower() if model_path is None: model_dir = os.path.dirname(os.path.realpath(__file__)) @@ -140,7 +151,7 @@ def calculate(self, atoms=None, properties=['energy'], system_changes=all_change # Single forward; positions carry grad only when forces are requested. needs_forces = 'forces' in properties inputs = self._build_inputs(atoms, requires_grad=needs_forces) - total_energy, _, _ = self.model(*inputs) + total_energy, _, density_coefficients = self.model(*inputs) energy_eV = total_energy.sum().double() forces_np = None @@ -155,6 +166,11 @@ def calculate(self, atoms=None, properties=['energy'], system_changes=all_change hessian = self.get_hessian(atoms) self._finalize_results(atoms, energy=energy_eV.item(), forces=forces_np, hessian=hessian) + if 'charges' in properties: + self.results['charges'] = _macepol_atomic_charges( + density_coefficients, + len(atoms), + ) def _analytic_hessian(self, atoms) -> np.ndarray: """Analytic Hessian via autograd. Returns (3N, 3N) np.ndarray in Hartree/Ų.""" diff --git a/maple/function/calculator/set_calculator.py b/maple/function/calculator/set_calculator.py index 0ca47d6b..0a8e1fbf 100644 --- a/maple/function/calculator/set_calculator.py +++ b/maple/function/calculator/set_calculator.py @@ -44,6 +44,9 @@ 'macepols': 'maple.function.calculator.mace._macepol_calculator', 'macepolm': 'maple.function.calculator.mace._macepol_calculator', 'macepoll': 'maple.function.calculator.mace._macepol_calculator', + 'fennol': 'maple.function.calculator.fennol._fennol_calculator', + 'fennix-bio1s': 'maple.function.calculator.fennol._fennol_calculator', + 'fennix-bio1m': 'maple.function.calculator.fennol._fennol_calculator', 'uma': 'maple.function.calculator.uma._uma_calculator', } @@ -335,6 +338,9 @@ def _resolve_model_path(self, cls, name: str) -> Optional[Path]: - Else if `cls.REQUIRES_LOCAL_MODEL_FILE` is True → require local. - Else → no path (backend looks up its own default). """ + local_filenames = getattr(cls, 'LOCAL_MODEL_FILENAMES', None) + if local_filenames and name in local_filenames: + return self._require_local_model_file(name, local_filenames[name]) if cls.CHECKPOINT_FILENAME and name in cls.CHECKPOINT_FILENAME: filename = cls.CHECKPOINT_FILENAME[name] return self._ensure_model_file(filename, name) diff --git a/maple/function/dispatcher/dispatcher.py b/maple/function/dispatcher/dispatcher.py index 6dbbc13b..4784e042 100644 --- a/maple/function/dispatcher/dispatcher.py +++ b/maple/function/dispatcher/dispatcher.py @@ -78,7 +78,7 @@ def __call__(self, commandcontrol: dict, jobtype: int, atoms: Union[Atoms, Molec # TS job allows Molecules object for methods like NEB, STRING if isinstance(atoms, (list, Molecules)): method = commandcontrol.params.get('method') - if method in ['neb', 'string', 'autoneb']: + if method in ['neb', 'string', 'autoneb', 'dmf']: # Convert Molecules to its internal list if needed atoms_input = atoms.multiatoms if isinstance(atoms, Molecules) else atoms ts = TransitionState(output=output, atoms=atoms_input, method=method, params=commandcontrol.params) @@ -100,7 +100,6 @@ def __call__(self, commandcontrol: dict, jobtype: int, atoms: Union[Atoms, Molec raise NotImplementedError('For IRC job, only one Atoms object is allowed.') irc = IRC(output=output, atoms=atoms, method=commandcontrol.params.get('method'), params=commandcontrol.params) irc.run() - elif jobtype == 'md': from .md.ensemble.nve import NVE from .md.ensemble.nvt import NVT @@ -126,7 +125,17 @@ def __call__(self, commandcontrol: dict, jobtype: int, atoms: Union[Atoms, Molec raise ValueError(f"Unknown MD ensemble: '{ensemble}'") md.run() - + elif jobtype == 'parmfit': + from .parmfit import Parmfit + + if isinstance(atoms, (list, Molecules)): + raise NotImplementedError('For parmfit job, only one Atoms object is allowed.') + + parmfit = Parmfit( + output=output, atoms=atoms, method=commandcontrol.params.get('method'), + params=commandcontrol.params, extra=extra.get('parmfit') if extra is not None else None, + ) + parmfit.run() else: try: raise NotImplementedError('Job type not implemented') diff --git a/maple/function/dispatcher/irc/algorithm/eulerpc.py b/maple/function/dispatcher/irc/algorithm/eulerpc.py index 86d4e588..190495bd 100644 --- a/maple/function/dispatcher/irc/algorithm/eulerpc.py +++ b/maple/function/dispatcher/irc/algorithm/eulerpc.py @@ -27,6 +27,7 @@ from ase import Atoms from .logger import log_info, log_error +from maple.function.read.filereader.pdb_reader import write_pdb_trajectory # =============================== Utilities =============================== BOHR_TO_ANG = 0.529177210903 @@ -80,6 +81,9 @@ def masses_D(atoms: Atoms) -> np.ndarray: def write_xyz(path: str, atoms_list: List[Atoms], energies: Optional[List[float]] = None): """Write a list of structures to an XYZ file.""" + if atoms_list and atoms_list[0].info.get("pdb_template"): + write_pdb_trajectory(path, atoms_list, energies=energies) + return with open(path, "w") as f: for i, at in enumerate(atoms_list): pos = at.get_positions() @@ -881,9 +885,10 @@ def _merge_and_mark_ts(self, f: Dict, b: Dict) -> Dict: def _write_trajs(self, f: Dict, b: Dict): """Write full, forward, and backward trajectories as XYZ files.""" base, _ = os.path.splitext(self.output) - full_path = base + "_full.xyz" - fwd_path = base + "_forward.xyz" - bwd_path = base + "_backward.xyz" + ext = ".pdb" if self.atoms.info.get("pdb_template") else ".xyz" + full_path = base + "_full" + ext + fwd_path = base + "_forward" + ext + bwd_path = base + "_backward" + ext # Forward f_atoms, f_E = [], [] diff --git a/maple/function/dispatcher/irc/algorithm/gs.py b/maple/function/dispatcher/irc/algorithm/gs.py index 99c51278..66da0d15 100644 --- a/maple/function/dispatcher/irc/algorithm/gs.py +++ b/maple/function/dispatcher/irc/algorithm/gs.py @@ -27,6 +27,7 @@ from ase import Atoms from .logger import log_info, log_error +from maple.function.read.filereader.pdb_reader import write_pdb_trajectory # =============================== Utilities =============================== BOHR_TO_ANG = 0.529177210903 @@ -80,6 +81,9 @@ def masses_D(atoms: Atoms) -> np.ndarray: def write_xyz(path: str, atoms_list: List[Atoms], energies: Optional[List[float]] = None): """Write a list of structures to an XYZ file.""" + if atoms_list and atoms_list[0].info.get("pdb_template"): + write_pdb_trajectory(path, atoms_list, energies=energies) + return with open(path, "w") as f: for i, at in enumerate(atoms_list): pos = at.get_positions() @@ -685,9 +689,10 @@ def _merge_and_mark_ts(self, f: Dict, b: Dict) -> Dict: def _write_trajs(self, f: Dict, b: Dict): """Write full, forward, and backward trajectories as XYZ files.""" base, _ = os.path.splitext(self.output) - full_path = base + "_full.xyz" - fwd_path = base + "_forward.xyz" - bwd_path = base + "_backward.xyz" + ext = ".pdb" if self.atoms.info.get("pdb_template") else ".xyz" + full_path = base + "_full" + ext + fwd_path = base + "_forward" + ext + bwd_path = base + "_backward" + ext # Forward f_atoms, f_E = [], [] diff --git a/maple/function/dispatcher/irc/algorithm/hpc.py b/maple/function/dispatcher/irc/algorithm/hpc.py index aa3cb0d7..1c4915e8 100644 --- a/maple/function/dispatcher/irc/algorithm/hpc.py +++ b/maple/function/dispatcher/irc/algorithm/hpc.py @@ -27,6 +27,7 @@ from ase import Atoms from .logger import log_info, log_error +from maple.function.read.filereader.pdb_reader import write_pdb_trajectory # =============================== Utilities =============================== BOHR_TO_ANG = 0.529177210903 @@ -80,6 +81,9 @@ def masses_D(atoms: Atoms) -> np.ndarray: def write_xyz(path: str, atoms_list: List[Atoms], energies: Optional[List[float]] = None): """Write a list of structures to an XYZ file.""" + if atoms_list and atoms_list[0].info.get("pdb_template"): + write_pdb_trajectory(path, atoms_list, energies=energies) + return with open(path, "w") as f: for i, at in enumerate(atoms_list): pos = at.get_positions() @@ -836,9 +840,10 @@ def _merge_and_mark_ts(self, f: Dict, b: Dict) -> Dict: def _write_trajs(self, f: Dict, b: Dict): """Write full, forward, and backward trajectories as XYZ files.""" base, _ = os.path.splitext(self.output) - full_path = base + "_full.xyz" - fwd_path = base + "_forward.xyz" - bwd_path = base + "_backward.xyz" + ext = ".pdb" if self.atoms.info.get("pdb_template") else ".xyz" + full_path = base + "_full" + ext + fwd_path = base + "_forward" + ext + bwd_path = base + "_backward" + ext # Forward f_atoms, f_E = [], [] diff --git a/maple/function/dispatcher/irc/algorithm/lqa.py b/maple/function/dispatcher/irc/algorithm/lqa.py index 189046a1..a8ff1919 100644 --- a/maple/function/dispatcher/irc/algorithm/lqa.py +++ b/maple/function/dispatcher/irc/algorithm/lqa.py @@ -25,6 +25,7 @@ from ase import Atoms from .logger import log_info, log_error +from maple.function.read.filereader.pdb_reader import write_pdb_trajectory # =============================== Utilities =============================== BOHR_TO_ANG = 0.529177210903 @@ -78,6 +79,9 @@ def masses_D(atoms: Atoms) -> np.ndarray: def write_xyz(path: str, atoms_list: List[Atoms], energies: Optional[List[float]] = None): """Write a list of structures to an XYZ file.""" + if atoms_list and atoms_list[0].info.get("pdb_template"): + write_pdb_trajectory(path, atoms_list, energies=energies) + return with open(path, "w") as f: for i, at in enumerate(atoms_list): pos = at.get_positions() @@ -639,9 +643,10 @@ def _merge_and_mark_ts(self, f: Dict, b: Dict) -> Dict: def _write_trajs(self, f: Dict, b: Dict): """Write full, forward, and backward trajectories as XYZ files.""" base, _ = os.path.splitext(self.output) - full_path = base + "_full.xyz" - fwd_path = base + "_forward.xyz" - bwd_path = base + "_backward.xyz" + ext = ".pdb" if self.atoms.info.get("pdb_template") else ".xyz" + full_path = base + "_full" + ext + fwd_path = base + "_forward" + ext + bwd_path = base + "_backward" + ext # Forward f_atoms, f_E = [], [] diff --git a/maple/function/dispatcher/optimization/algorithm/LBFGS.py b/maple/function/dispatcher/optimization/algorithm/LBFGS.py index 7df39cc6..1b028084 100644 --- a/maple/function/dispatcher/optimization/algorithm/LBFGS.py +++ b/maple/function/dispatcher/optimization/algorithm/LBFGS.py @@ -139,9 +139,10 @@ def _log_iter(self, info_message): self.log_info(info_message) def _finalize_run(self, e: float, summary: str, opt_traj_file: str) -> None: - """Write final _opt.xyz and log the closing summary.""" + """Write final optimized structure and log the closing summary.""" base, _ = os.path.splitext(self.output) - opt_file = base + "_opt.xyz" + output_pdb = self.atoms.info.get("pdb_template") + opt_file = base + ("_opt.pdb" if output_pdb else "_opt.xyz") write_xyz(opt_file, [self.atoms], energies=[e]) if self.params.verbose != 1 and self._last_iter_info is not None: self.log_info(self._last_iter_info) @@ -156,7 +157,8 @@ def _finalize_run(self, e: float, summary: str, opt_traj_file: str) -> None: # ---------------------------------------------------------- def run(self) -> Atoms: base, _ = os.path.splitext(self.output) - opt_traj_file = base + "_opt_traj.xyz" + output_pdb = self.atoms.info.get("pdb_template") + opt_traj_file = base + ("_opt_traj.pdb" if output_pdb else "_opt_traj.xyz") atoms = self.atoms iteration = 0 diff --git a/maple/function/dispatcher/optimization/algorithm/RFO.py b/maple/function/dispatcher/optimization/algorithm/RFO.py index 145b1bf5..18bd34dd 100644 --- a/maple/function/dispatcher/optimization/algorithm/RFO.py +++ b/maple/function/dispatcher/optimization/algorithm/RFO.py @@ -71,7 +71,8 @@ def run(self) -> Atoms: """ atoms = self.atoms base, _ = os.path.splitext(self.output) - opt_traj_file = base + "_opt_traj.xyz" + output_pdb = atoms.info.get("pdb_template") + opt_traj_file = base + ("_opt_traj.pdb" if output_pdb else "_opt_traj.xyz") iteration = 0 # initial energy/forces @@ -312,9 +313,10 @@ def _finalize_run( opt_traj_file: str, final_path_label: str, ) -> None: - """Write final _opt.xyz and log the closing summary.""" + """Write final optimized structure and log the closing summary.""" base, _ = os.path.splitext(self.output) - opt_file = base + "_opt.xyz" + output_pdb = self.atoms.info.get("pdb_template") + opt_file = base + ("_opt.pdb" if output_pdb else "_opt.xyz") write_xyz(opt_file, [self.atoms], energies=[energy]) if self.params.verbose != 1 and self._last_iter_info is not None: self.log_info(self._last_iter_info) diff --git a/maple/function/dispatcher/optimization/algorithm/SDCG.py b/maple/function/dispatcher/optimization/algorithm/SDCG.py index 14934869..b97398d6 100644 --- a/maple/function/dispatcher/optimization/algorithm/SDCG.py +++ b/maple/function/dispatcher/optimization/algorithm/SDCG.py @@ -403,9 +403,10 @@ def _log_iter(self, info_message: List[str]) -> None: self.log_info(info_message) def _finalize_run(self, energy: float, summary: str, opt_traj_file: str) -> None: - """Write final _opt.xyz and log the closing summary.""" + """Write final optimized structure and log the closing summary.""" base, _ = os.path.splitext(self.output) - opt_file = base + "_opt.xyz" + output_pdb = self.atoms.info.get("pdb_template") + opt_file = base + ("_opt.pdb" if output_pdb else "_opt.xyz") write_xyz(opt_file, [self.atoms], energies=[energy]) if self.params.verbose != 1 and self._last_iter_info is not None: self.log_info(self._last_iter_info) @@ -429,7 +430,8 @@ def run(self) -> Atoms: Optimized Atoms object """ base, _ = os.path.splitext(self.output) - opt_traj_file = base + "_opt_traj.xyz" + output_pdb = self.atoms.info.get("pdb_template") + opt_traj_file = base + ("_opt_traj.pdb" if output_pdb else "_opt_traj.xyz") atoms = self.atoms diff --git a/maple/function/dispatcher/optimization/algorithm/_common.py b/maple/function/dispatcher/optimization/algorithm/_common.py index dcb697d1..a22d529a 100644 --- a/maple/function/dispatcher/optimization/algorithm/_common.py +++ b/maple/function/dispatcher/optimization/algorithm/_common.py @@ -6,12 +6,24 @@ import numpy as np from ase import Atoms +from maple.function.read.filereader.pdb_reader import write_pdb_trajectory + def write_xyz(filename: str, atoms_list: List[Atoms], energies: Optional[List[float]] = None, mode: str = "w", start_index: int = 0) -> None: """Write one or more structures in XYZ format.""" + if atoms_list and atoms_list[0].info.get("pdb_template"): + write_pdb_trajectory( + filename, + atoms_list, + energies=energies, + mode=mode, + start_index=start_index, + ) + return + blocks = [] for i, at in enumerate(atoms_list): pos = at.get_positions() diff --git a/maple/function/dispatcher/parmfit/__init__.py b/maple/function/dispatcher/parmfit/__init__.py new file mode 100644 index 00000000..7b7077d9 --- /dev/null +++ b/maple/function/dispatcher/parmfit/__init__.py @@ -0,0 +1 @@ +from .parmfit import Parmfit diff --git a/maple/function/dispatcher/parmfit/abinitio/__init__.py b/maple/function/dispatcher/parmfit/abinitio/__init__.py new file mode 100644 index 00000000..3e32c435 --- /dev/null +++ b/maple/function/dispatcher/parmfit/abinitio/__init__.py @@ -0,0 +1 @@ +from .abinitio import Abinitio diff --git a/maple/function/dispatcher/parmfit/abinitio/abinitio.py b/maple/function/dispatcher/parmfit/abinitio/abinitio.py new file mode 100644 index 00000000..3ed02960 --- /dev/null +++ b/maple/function/dispatcher/parmfit/abinitio/abinitio.py @@ -0,0 +1,124 @@ +from __future__ import annotations + +from typing import Optional + +from ase import Atoms + +from ...jobABC import JobABC +from .report import format_abinitio_summary, format_pdb_read_diagnostics +from ..utils.structure import classify_kind, get_resid_label +from ..utils.context import find_unique_residue +from ..utils.MetalAA import parse_metal_abinitio_config, run_metal_abinitio +from ..utils.NCAA import parse_ncaa_abinitio_config, run_ncaa_abinitio + +from maple.function.timer import timer +from maple.function.read.filereader.pdb_reader import read_pdb_result + + +class Abinitio(JobABC): + def __init__(self, output: str, atoms: Atoms, params: Optional[dict] = None): + super().__init__(output) + self.atoms = atoms + self.output = output + self.params = params if params is not None else {} + + def run(self): + with timer("Parmfit abinitio"): + info = ["\n", "=" * 70 + "\n", "Parmfit Abinitio".center(70) + "\n", "=" * 70 + "\n"] + raw = dict(self.params or {}) + pdb = str(raw.get("pdb", "")).strip() + target = str(raw.get("target", "")).strip() + if not pdb: + raise ValueError("parmfit(method=abinitio) requires a PDB block: PDB .") + if not target: + raise ValueError("parmfit(method=abinitio) requires a target residue, e.g. target=A462.") + + charge = self.atoms.info.get("charge") + mult = self.atoms.info.get("mult") + if charge is None or mult is None: + raise ValueError("Ab initio parmfit requires charge and multiplicity on source atoms.") + oxy = self.atoms.info.get("oxy") + + altloc_selectors = [target, *raw.get("keep", "").split(), *raw.get("add_resid", "").split()] + pdb_result = read_pdb_result( + pdb, + prom=raw.get("prom", "ff14SB"), + altloc_selectors=altloc_selectors, + ) + structure = pdb_result.structure + target_residue = find_unique_residue(structure, target, label="Target residue") + target_kind = classify_kind(target_residue) + target_label = get_resid_label(target_residue) + target_charge = None + if target_kind == "protein": + target_residue["net_charge"] = int(charge) + target_charge = (target_label, int(charge)) + + info.append(f"Target: {target_label} ({target_kind})\n") + info.extend( + format_pdb_read_diagnostics( + pdb_result.diagnostics, + target_label=target_label, + target_charge=target_charge, + ) + ) + self.log_info(info) + + if target_kind == "ion": + config = parse_metal_abinitio_config( + raw, + pdb_path=pdb, + target=target, + charge=int(charge), + mult=int(mult), + oxy=None if oxy is None else int(oxy), + target_residue=target_residue, + ) + result = run_metal_abinitio( + output=self.output, + source_atoms=self.atoms, + structure=structure, + config=config, + log_info=self.log_info, + ) + self.log_info( + format_abinitio_summary( + route="MetalAA", + target_label=get_resid_label(target_residue), + target_kind=target_kind, + config=config, + result=result, + ) + ) + return result + + if target_kind == "protein": + config = parse_ncaa_abinitio_config( + raw, + pdb_path=pdb, + target=target, + charge=int(charge), + mult=int(mult), + ) + result = run_ncaa_abinitio( + output=self.output, + source_atoms=self.atoms, + structure=structure, + target_residue=target_residue, + config=config, + log_info=self.log_info, + ) + self.log_info( + format_abinitio_summary( + route="NCAA", + target_label=get_resid_label(target_residue), + target_kind=target_kind, + config=config, + result=result, + ) + ) + return result + + raise NotImplementedError( + f"Unsupported abinitio parmfit target kind '{target_kind}' for residue {get_resid_label(target_residue)}." + ) diff --git a/maple/function/dispatcher/parmfit/abinitio/report.py b/maple/function/dispatcher/parmfit/abinitio/report.py new file mode 100644 index 00000000..224f0ae7 --- /dev/null +++ b/maple/function/dispatcher/parmfit/abinitio/report.py @@ -0,0 +1,370 @@ +"""Usage: format user-readable summaries for parmfit abinitio routes.""" + +from __future__ import annotations + +import os +import re +from collections.abc import Iterable +from dataclasses import dataclass + +from ..utils.structure import get_resid_label + +_WIDTH = 70 + + +def format_pdb_read_diagnostics( + diagnostics, + *, + target_label: str | None = None, + target_charge: tuple[str, int] | None = None, +) -> list[str]: + lines = [ + " PDB residue templates: " + f"matched={diagnostics.matched}, backbone_only={diagnostics.backbone_only}, unmatched={diagnostics.unmatched}\n" + ] + backbone_only_residues = getattr(diagnostics, "backbone_only_residues", ()) + not_matched_residues = getattr(diagnostics, "not_matched_residues", ()) + if backbone_only_residues: + entries = [ + f"{label} ({'target' if target_label is not None and label == target_label else 'also note'})" + for label in backbone_only_residues + ] + lines.append(" non-standard (matched backbone only): " + ", ".join(entries) + "\n") + if not_matched_residues: + lines.append(" not matched (seemingly not protein): " + ", ".join(not_matched_residues) + "\n") + if target_charge is not None: + charge_label, charge = target_charge + lines.append(f" PDB target charge: {charge_label} = {charge} (from your input)\n") + return lines + + +@dataclass(frozen=True) +class TLeapSummary: + status: str + errors: int | None = None + warnings: int | None = None + notes: int | None = None + checks: tuple[str, ...] = () + + +def _safe_get(mapping: dict | None, key: str, default: str = "not written") -> str: + if not mapping: + return default + value = mapping.get(key) + return str(value) if value else default + + +def _artifact_files(result) -> dict: + artifacts = getattr(result, "artifacts", None) + if artifacts is not None: + return dict(getattr(artifacts, "files", {}) or {}) + return dict(getattr(result, "files", {}) or {}) + + +def _labels(residues: Iterable[dict] | None) -> str: + labels = [get_resid_label(residue) for residue in residues or []] + return ", ".join(labels) if labels else "none" + + +def _deduped(values: Iterable[str] | None) -> list[str]: + seen: set[str] = set() + items: list[str] = [] + for value in values or []: + text = str(value).strip() + if not text or text in seen: + continue + seen.add(text) + items.append(text) + return items + + +def _names(values: Iterable[str] | None) -> str: + items = _deduped(values) + return ", ".join(items) if items else "none" + + +def _relative_path(path: str, *, base_dir: str | None = None) -> str: + text = str(path or "").strip() + if not text or text == "not written": + return text or "not written" + if not os.path.isabs(text): + return text + base = os.path.abspath(base_dir or os.getcwd()) + rel = os.path.relpath(text, base) + if rel == "." or rel.startswith(".." + os.sep) or rel == "..": + return text + return rel + + +def _path_list(values: Iterable[str] | None) -> str: + items = [_relative_path(value) for value in values or [] if str(value).strip()] + return ", ".join(items) if items else "none" + + +def _duration(seconds: float) -> str: + total = int(round(max(float(seconds), 0.0))) + minutes, sec = divmod(total, 60) + hours, minutes = divmod(minutes, 60) + if hours: + return f"{hours:d}h {minutes:02d}m {sec:02d}s" + if minutes: + return f"{minutes:d}m {sec:02d}s" + return f"{sec:d}s" + + +def _timing_label(label: str) -> str: + mapping = { + "large RESP/Gaussian ESP": "large RESP/Gaussian ESP", + "Hessian/mSeminario/frcmod export": "Hessian + mSeminario", + "Hessian/Seminario/frcmod export": "Hessian + Seminario", + "large optimization": "large optimization", + "site export": "site export", + "site selection/model build": "site selection/model build", + "model preparation/reference optimization": "model preparation + reference", + "charge fitting": "charge fitting", + "AmberTools template build": "AmberTools template build", + "mSeminario setup/Hessian": "Hessian + mSeminario", + "Seminario setup/Hessian": "Hessian + Seminario", + "TorsionFit": "TorsionFit", + "final export": "final export", + "tleap validation": "tleap validation", + } + return mapping.get(str(label), str(label)) + + +def _display_timings(result) -> list[tuple[str, float]]: + raw = [(str(label), float(seconds)) for label, seconds in getattr(result, "stage_timings", []) or []] + suppressed = {"large RESP", "Hessian evaluation"} + combined: dict[str, float] = {} + for label, seconds in raw: + if label in suppressed: + continue + display = _timing_label(label) + combined[display] = max(combined.get(display, 0.0), float(seconds)) + return sorted(combined.items(), key=lambda item: item[1], reverse=True) + + +def _timing_lines(result) -> list[str]: + timings = _display_timings(result) + lines = ["\nStage timing:\n"] + if not timings: + return lines + [" none\n"] + label_width = max(len(label) for label, _seconds in timings) + 2 + for label, seconds in timings: + lines.append(f" {label:<{label_width}} {_duration(seconds):>8s}\n") + return lines + + +def _tleap_output_path(files: dict) -> str | None: + tleap_input = str(files.get("tleap_input") or "").strip() + if not tleap_input: + return None + root, _ext = os.path.splitext(tleap_input) + return root + ".out" + + +def _parse_tleap_summary(path: str | None) -> TLeapSummary: + if not path or not os.path.exists(path): + return TLeapSummary(status="not executed") + text = open(path, "r", encoding="utf-8", errors="replace").read() + match = re.search(r"Errors\s*=\s*(\d+);\s*Warnings\s*=\s*(\d+);\s*Notes\s*=\s*(\d+)", text) + errors = warnings = notes = None + if match: + errors, warnings, notes = (int(match.group(index)) for index in range(1, 4)) + + checks: list[str] = [] + for long_bond in re.finditer( + r"There is a bond of\s+([0-9.]+)\s+angstroms between\s+(\S+)\s+and\s+(\S+)\s+atoms", + text, + ): + distance, left, right = long_bond.groups() + checks.append(f"long bond {left}-{right} = {float(distance):.3f} A") + if "FATAL" in text: + checks.append("FATAL message present in tleap output") + if "Could not find" in text and "parameter" in text: + checks.append("missing parameter message present in tleap output") + return_code = re.search(r"MAPLE_TLEAP_RETURN_CODE\s*=\s*(\d+)", text) + if return_code: + checks.append(f"tleap return code {int(return_code.group(1))}") + status = "executed" if match else "output found" + return TLeapSummary(status=status, errors=errors, warnings=warnings, notes=notes, checks=tuple(_deduped(checks))) + + +def _tleap_status_lines(summary: TLeapSummary) -> list[str]: + lines = ["\nTleap status:\n"] + if summary.status == "not executed": + return lines + [" input written, not executed\n"] + if summary.errors is not None: + lines.append(f" Errors: {summary.errors}\n") + if summary.warnings is not None: + lines.append(f" Warnings: {summary.warnings}\n") + if summary.notes is not None: + lines.append(f" Notes: {summary.notes}\n") + if summary.errors is None and summary.warnings is None and summary.notes is None: + lines.append(f" {summary.status}\n") + for check in summary.checks: + lines.append(f" Check: {check}\n") + return lines + + +def _warning_lines(warnings: Iterable[str] | None) -> list[str]: + lines = ["\nWarnings:\n"] + items = _deduped(warnings) + if items: + lines.extend(f" {item}\n" for item in items) + else: + lines.append(" none\n") + return lines + + +def _next_step_lines(files: dict) -> list[str]: + tleap_input = _safe_get(files, "tleap_input", "") + if not tleap_input: + return ["\nNext step:\n", " none\n"] + workdir = os.path.dirname(tleap_input) or "." + return [ + "\nNext step:\n", + f" cd {_relative_path(workdir)}\n", + f" tleap -s -f {os.path.basename(tleap_input)} |tee {os.path.basename(tleap_input).replace('.in', '.out')}\n", + ] + + +def _ncaa_prom_note_lines(config) -> list[str]: + prom = getattr(config, "prom", "ff14SB") + if prom != "ff19SB": + return [] + return [ + "\nff19SB note:\n", + " NCAA boundary exact terms follow ff19SB atom types.\n", + " CMAP terms are not generated for the NCAA residue; inspect tleap output before production MD.\n", + ] + + +def _header() -> list[str]: + return [ + "\n", + "=" * _WIDTH + "\n", + "PARMFIT ABINITIO RESULT".center(_WIDTH) + "\n", + "=" * _WIDTH + "\n", + "Status: completed\n", + ] + + +def _footer() -> list[str]: + return ["=" * _WIDTH + "\n"] + + +def _prom_label(config) -> str: + return getattr(config, "prom", "ff14SB") + + +def _metal_warnings(result) -> list[str]: + selection = getattr(result, "selection", None) + site_model = getattr(result, "site_model", {}) or {} + warnings: list[str] = [] + warnings.extend(getattr(selection, "warnings", []) or []) + warnings.extend(site_model.get("warnings", []) if isinstance(site_model, dict) else []) + bonded_warning = getattr(result, "bonded_warning", None) + if bonded_warning: + warnings.append(str(bonded_warning)) + return warnings + + +def _atom_type_lines(rows) -> list[str]: + items = list(rows or []) + if not items: + return [] + lines = ["\nRenamed atom types:\n", " residue atom old new charge\n"] + for row in items: + lines.append(f" {row.residue:<12s} {row.atom_name:<5s} {row.old_type:<5s} {row.new_type:<5s} {row.charge: .6f}\n") + return lines + + +def _format_metal_summary(*, target_label: str, config, result) -> list[str]: + files = _artifact_files(result) + artifacts = getattr(result, "artifacts", None) + selection = getattr(result, "selection", None) + large_model = getattr(result, "large_model", {}) or {} + site_typing = getattr(result, "site_typing", None) + mol2_files = getattr(artifacts, "mol2_files", {}) if artifacts is not None else {} + oxidation = getattr(config, "oxy", None) + if oxidation is None: + oxidation = getattr(config, "charge", "unknown") + + lines = _header() + lines.extend( + [ + "Route: MetalAA\n", + f"Target: {target_label}\n", + f"Protein model: {_prom_label(config)}\n", + f"Charge/mult/oxidation: {getattr(config, 'charge', 'unknown')} {getattr(config, 'mult', 'unknown')} {oxidation}\n", + f"Large model charge/mult: {large_model.get('charge', 'unknown')} {large_model.get('mult', 'unknown')}\n", + f"Core residues: {_labels(getattr(selection, 'core_residues', []))}\n", + "\nMain products:\n", + f" final frcmod: {_relative_path(_safe_get(files, 'frcmod'))}\n", + f" tleap input: {_relative_path(_safe_get(files, 'tleap_input'))}\n", + f" tleap PDB: {_relative_path(_safe_get(files, 'tleap_pdb'))}\n", + f" mol2 files: {_path_list(mol2_files.values() if isinstance(mol2_files, dict) else [])}\n", + ] + ) + lines.extend(_atom_type_lines(getattr(site_typing, "atom_type_rows", []))) + lines.extend(_timing_lines(result)) + lines.extend(_next_step_lines(files)) + lines.extend(_tleap_status_lines(_parse_tleap_summary(_tleap_output_path(files)))) + lines.extend(_warning_lines(_metal_warnings(result))) + lines.extend(_footer()) + return lines + + +def _format_ncaa_summary(*, target_label: str, config, result) -> list[str]: + files = _artifact_files(result) + identity = getattr(result, "identity", None) + charge_result = getattr(result, "charge_result", None) + refined_prepin = _safe_get(files, "refined_prepin") + refined_frcmod = _safe_get(files, "refined_frcmod") + charge_method = getattr(charge_result, "method", "unknown") + charge_detail = str(getattr(charge_result, "detail", "") or "") + if charge_method in {"model", "antechamber"} and charge_detail: + charge_method = f"{charge_method} ({charge_detail})" + + lines = _header() + lines.extend( + [ + "Route: NCAA\n", + f"Target: {target_label}\n", + f"Residue name: {getattr(config, 'rn', 'unknown')}\n", + f"Chirality: {getattr(identity, 'chirality', 'unknown')}\n", + f"Protein model: {_prom_label(config)}\n", + f"Charge/mult: {getattr(config, 'charge', 'unknown')} {getattr(config, 'mult', 'unknown')}\n", + f"Charge fitting: {charge_method}\n", + *( + [f"Charge level: {charge_detail}\n"] + if getattr(charge_result, "method", None) == "resp" + else [] + ), + f"Target charge: {getattr(charge_result, 'target_charge', 'unknown')}\n", + f"Actual charge: {float(getattr(charge_result, 'actual_charge', float('nan'))):.8f}\n", + f"Charge MOL2: {_relative_path(getattr(charge_result, 'work_mol2', 'not written'))}\n", + "\nMain products:\n", + f" refined prepin: {_relative_path(refined_prepin)}\n", + f" refined frcmod: {_relative_path(refined_frcmod)}\n", + f" tleap PDB: {_relative_path(_safe_get(files, 'tleap_pdb'))}\n", + f" tleap input: {_relative_path(_safe_get(files, 'tleap_input'))}\n", + ] + ) + lines.extend(_timing_lines(result)) + lines.extend(_next_step_lines(files)) + lines.extend(_tleap_status_lines(_parse_tleap_summary(_tleap_output_path(files)))) + lines.extend(_ncaa_prom_note_lines(config)) + lines.extend(_warning_lines([])) + lines.extend(_footer()) + return lines + + +def format_abinitio_summary(*, route: str, target_label: str, target_kind: str, config, result) -> list[str]: + del target_kind + if route == "MetalAA": + return _format_metal_summary(target_label=target_label, config=config, result=result) + if route == "NCAA": + return _format_ncaa_summary(target_label=target_label, config=config, result=result) + raise ValueError(f"Unsupported abinitio summary route {route!r}.") diff --git a/maple/function/dispatcher/parmfit/correction/__init__.py b/maple/function/dispatcher/parmfit/correction/__init__.py new file mode 100644 index 00000000..9f3b1aba --- /dev/null +++ b/maple/function/dispatcher/parmfit/correction/__init__.py @@ -0,0 +1,11 @@ +"""Usage: expose the correction dispatcher API.""" + +__all__ = ["Correction"] + + +def __getattr__(name: str): + if name == "Correction": + from .correction import Correction + + return Correction + raise AttributeError(name) diff --git a/maple/function/dispatcher/parmfit/correction/artifacts.py b/maple/function/dispatcher/parmfit/correction/artifacts.py new file mode 100644 index 00000000..facf9211 --- /dev/null +++ b/maple/function/dispatcher/parmfit/correction/artifacts.py @@ -0,0 +1,118 @@ +"""Usage: hold correction workflow results and write correction artifact files.""" + +from __future__ import annotations + +import os +import shutil +from dataclasses import dataclass, field + +from ase import Atoms + +from ..utils.outputparm import format_corr_tleap, write_amber_files, write_gromacs_files +from ..utils.readparm import CorrectionParameterSet +from ..utils.runtime import parmfit_output_dir +from ..utils.TorsionFit import TorsionWorkflowResult +from ..utils.chargefit import ChargeFitResult +from .config import CorrectionConfig + + +@dataclass(frozen=True) +class GromacsExportResult: + top: str + gro: str + warnings: list[str] = field(default_factory=list) + omitted_counts: dict = field(default_factory=dict) + written_sections: list[str] = field(default_factory=list) + + +@dataclass(frozen=True) +class AmberExportResult: + mol2: str + frcmod: str + tleap_in: str = "" + + +@dataclass(frozen=True) +class CorrectionWorkflowResult: + init_parmset: CorrectionParameterSet + stage0_parmset: CorrectionParameterSet + final_parmset: CorrectionParameterSet + torsion: TorsionWorkflowResult + gromacs: GromacsExportResult + amber: AmberExportResult + init_frcmod: str + stage_timings: list[tuple[str, float]] = field(default_factory=list) + charge_result: ChargeFitResult | None = None + charge_timing: float | None = None + mlip_stage0_parmset: CorrectionParameterSet | None = None + mlip_final_parmset: CorrectionParameterSet | None = None + mlip_torsion: TorsionWorkflowResult | None = None + mlip_gromacs: GromacsExportResult | None = None + mlip_amber: AmberExportResult | None = None + mlip_charge_result: ChargeFitResult | None = None + mlip_charge_timing: float | None = None + + +def export_gromacs( + output: str, + atoms: Atoms, + parmset: CorrectionParameterSet, + *, + output_suffix: str = "", +) -> GromacsExportResult: + base = os.path.splitext(os.path.basename(output))[0] + output_base = os.path.join(parmfit_output_dir(output), base + str(output_suffix)) + gromacs_top, gromacs_gro, gromacs_meta = write_gromacs_files( + parmset, + atoms, + output_base, + ) + return GromacsExportResult( + top=gromacs_top, + gro=gromacs_gro, + warnings=list(gromacs_meta.get("warnings", [])), + omitted_counts=dict(gromacs_meta.get("omitted_counts", {})), + written_sections=list(gromacs_meta.get("written_sections", [])), + ) + + +def export_amber( + output: str, + atoms: Atoms, + config: CorrectionConfig, + parmset: CorrectionParameterSet, + *, + use_refined_parameters: bool = True, + source_frcmod: str = "", + output_suffix: str = "", +) -> AmberExportResult: + base = os.path.splitext(os.path.basename(output))[0] + output_base = os.path.join(parmfit_output_dir(output), base + str(output_suffix)) + if not use_refined_parameters: + maple_mol2 = output_base + "_maple.mol2" + maple_frcmod = output_base + "_maple.frcmod" + maple_tleap = output_base + "_maple_tleap.in" + shutil.copyfile(config.mol2, maple_mol2) + shutil.copyfile(source_frcmod, maple_frcmod) + # Types are still the stock gaff2 ones here, so the script needs no + # addAtomTypes block -- but it is written all the same, so every Amber + # export ships the same set of files. + gas_base = os.path.basename(output_base) + "_maple_gas" + with open(maple_tleap, "w") as handle: + handle.writelines( + format_corr_tleap( + [], + mol2_name=os.path.basename(maple_mol2), + frcmod_name=os.path.basename(maple_frcmod), + prmtop_name=gas_base + ".prmtop", + inpcrd_name=gas_base + ".inpcrd", + ) + ) + return AmberExportResult(mol2=maple_mol2, frcmod=maple_frcmod, tleap_in=maple_tleap) + maple_mol2, maple_frcmod, maple_tleap = write_amber_files( + parmset, + atoms, + config.mol2, + output_base, + ) + return AmberExportResult(mol2=maple_mol2, frcmod=maple_frcmod, tleap_in=maple_tleap) diff --git a/maple/function/dispatcher/parmfit/correction/config.py b/maple/function/dispatcher/parmfit/correction/config.py new file mode 100644 index 00000000..f2bc4da8 --- /dev/null +++ b/maple/function/dispatcher/parmfit/correction/config.py @@ -0,0 +1,58 @@ +"""Usage: parse user-facing correction parameters.""" + +from __future__ import annotations + +from copy import deepcopy +from dataclasses import dataclass, field +from typing import Optional + +from ...jobABC import JobABC +from ..utils.chargefit import ChargeFitConfig, build_charge_fit_config +from ..utils.QMInterface import QMReferenceConfig, build_qm_reference_config +from ..utils.Scan.optimizer import LBFGSParams +from ..utils.TorsionFit import TorsionFitParams, build_torsion_fit_params + + +SUPPORTED_BONDED_METHODS = ("mseminario", "seminario", "none") + +@dataclass +class CorrectionConfig: + mol2: str = "" + bonded: str = "mseminario" + vib_scale: float = 1.0 + qm: QMReferenceConfig = field(default_factory=QMReferenceConfig) + charge_fit: ChargeFitConfig = field(default_factory=ChargeFitConfig) + torsion: TorsionFitParams = field(default_factory=TorsionFitParams) + lbfgs: LBFGSParams = field(default_factory=LBFGSParams) + scan_opt: LBFGSParams = field(default_factory=LBFGSParams) + + +def build_correction_config(raw_params: Optional[dict]) -> CorrectionConfig: + params = raw_params if isinstance(raw_params, dict) else {} + config = CorrectionConfig() + sub_dict = JobABC._select_subdict(params, ("parmfit", "correction")) + JobABC._update_dataclass_from_dict(config, sub_dict) + config.bonded = str(config.bonded).strip().lower() + if config.bonded not in SUPPORTED_BONDED_METHODS: + raise ValueError( + f"Unsupported bonded method {config.bonded!r}; expected one of {', '.join(SUPPORTED_BONDED_METHODS)}." + ) + qm_source = dict(params) + qm_source.update(sub_dict) + config.qm = build_qm_reference_config(qm_source) + config.charge_fit = build_charge_fit_config( + sub_dict, + default_method="none", + default_level="HF/6-31G(d)", + default_nproc=config.qm.qm_nproc, + default_mem=config.qm.qm_mem, + ) + config.torsion = build_torsion_fit_params(params) + + lbfgs = LBFGSParams() + JobABC._update_dataclass_from_dict(lbfgs, JobABC._select_subdict(params, ("lbfgs", "LBFGS", "opt"))) + config.lbfgs = lbfgs + config.scan_opt = deepcopy(lbfgs) + config.scan_opt.write_traj = False + config.scan_opt.verbose = 0 + return config diff --git a/maple/function/dispatcher/parmfit/correction/correction.py b/maple/function/dispatcher/parmfit/correction/correction.py new file mode 100644 index 00000000..914f238e --- /dev/null +++ b/maple/function/dispatcher/parmfit/correction/correction.py @@ -0,0 +1,44 @@ +"""Usage: expose parmfit correction as the dispatcher-facing job class.""" + +from __future__ import annotations + +from typing import Optional + +from ase import Atoms + +from ...jobABC import JobABC +from ..utils.readparm import CorrectionParameterSet +from ..utils.TorsionFit import run_torsion_workflow +from .artifacts import CorrectionWorkflowResult +from .config import CorrectionConfig, build_correction_config +from .workflow import run_correction_workflow + +from maple.function.timer import timer + + +CorrectionParams = CorrectionConfig + + +class Correction(JobABC): + def __init__(self, output: str, atoms: Atoms, params: Optional[dict] = None): + super().__init__(output) + self.atoms = atoms + self.params = build_correction_config(params if isinstance(params, dict) else {}) + self.workflow_result: CorrectionWorkflowResult | None = None + + @property + def result(self) -> Optional[CorrectionParameterSet]: + if self.workflow_result is None: + return None + return self.workflow_result.final_parmset + + def run(self) -> CorrectionWorkflowResult: + with timer("Parmfit correction"): + self.workflow_result = run_correction_workflow( + output=self.output, + atoms=self.atoms, + config=self.params, + log_info=self.log_info, + torsion_workflow_fn=run_torsion_workflow, + ) + return self.workflow_result diff --git a/maple/function/dispatcher/parmfit/correction/parameters.py b/maple/function/dispatcher/parmfit/correction/parameters.py new file mode 100644 index 00000000..676e8624 --- /dev/null +++ b/maple/function/dispatcher/parmfit/correction/parameters.py @@ -0,0 +1,27 @@ +"""Usage: build correction parameter sets from user mol2 and AmberTools frcmod.""" + +from __future__ import annotations + +import os +import shutil + +from ase import Atoms + +from ..utils import interface +from ..utils.readparm import CorrectionParameterSet, build_correction_parameter_set +from ..utils.runtime import parmfit_output_dir +from .config import CorrectionConfig + + +def build_init_parmset(output: str, atoms: Atoms, config: CorrectionConfig) -> tuple[CorrectionParameterSet, str]: + base = os.path.splitext(os.path.basename(output))[0] + workdir = os.path.dirname(config.mol2) + init_frcmod = interface.run_parmchk2( + os.path.basename(config.mol2), + {"residue_name": f"{base}_original"}, + True, + workdir, + ).frcmod_path + final_init_frcmod = os.path.join(parmfit_output_dir(output), f"{base}_original.frcmod") + shutil.move(init_frcmod, final_init_frcmod) + return build_correction_parameter_set(atoms, config.mol2, final_init_frcmod), final_init_frcmod diff --git a/maple/function/dispatcher/parmfit/correction/report.py b/maple/function/dispatcher/parmfit/correction/report.py new file mode 100644 index 00000000..da0976f3 --- /dev/null +++ b/maple/function/dispatcher/parmfit/correction/report.py @@ -0,0 +1,806 @@ +"""Usage: format correction summaries and parameter change reports.""" + +from __future__ import annotations + +import os +from math import degrees, isclose, sqrt +from typing import Optional + +from ..utils.readparm import Angle, Bond, CorrectionParameterSet, Dihedral, FourierTerm, Improper, Nonbond +from .artifacts import CorrectionWorkflowResult +from .config import CorrectionConfig + + +SECTION_WIDTH = 108 +RESULT_WIDTH = 70 +REPORT_FLOAT_TOL = 1.0e-10 + + +def _bonded_refinement_label(method: str) -> str: + if method == "none": + return "skipped" + if method == "seminario": + return "Seminario" + return "mSeminario" + + +def stage_lines(message: str) -> list[str]: + return [f"{message}\n"] + + +def summary_lines( + config: CorrectionConfig, + parmset: CorrectionParameterSet, + init_frcmod_path: str | None = None, +) -> list[str]: + summary = { + "bonds": len(parmset.bonds), + "angles": len(parmset.angles), + "dihedrals": len(parmset.dihedrals), + "impropers": len(parmset.impropers), + "nonbonds": len(parmset.nonbonds), + "unmatched_bonds": len(parmset.unmatched_bonds), + "unmatched_angles": len(parmset.unmatched_angles), + "unmatched_dihedrals": len(parmset.unmatched_dihedrals), + "unmatched_impropers": len(parmset.unmatched_impropers), + "unmatched_nonbonds": len(parmset.unmatched_nonbonds), + } + torsion = config.torsion + lines = [ + "\n", + "=" * RESULT_WIDTH + "\n", + "Parmfit Correction Setup".center(RESULT_WIDTH) + "\n", + "=" * RESULT_WIDTH + "\n", + f"Input mol2: {_relative_path(config.mol2)}\n", + f"Initial frcmod: {_relative_path(init_frcmod_path) if init_frcmod_path else 'not generated'}\n", + f"Topology atoms: {len(parmset.mol2.atoms)}\n", + f"Topology bonds: {len(parmset.mol2.bonds)}\n", + f"Bonded refinement: {_bonded_refinement_label(config.bonded)}\n", + _qm_reference_setup_line(config.qm), + _qm_compare_setup_line(config.qm), + f"TorsionFit: {'enabled' if torsion.enabled else 'disabled'}\n", + f"Torsion backend: {torsion.backend}\n", + f"Torsion constraint:{torsion.constraint_mode}\n", + _torsion_ensemble_setup_line(torsion), + f"Scan grid: {torsion.torsion_step_deg:.4f} deg x {torsion.torsion_steps} steps\n", + f"Stage2 refine: max_fast_cycles={torsion.refine_rounds}, max_iter_per_cycle={torsion.refine_max_iter}, tol={torsion.refine_tol:.6g}\n", + ( + "Center bonds: auto-select non-ring center bonds with proper torsions\n" + if torsion.center_bonds is None + else f"Center bonds: {list(torsion.center_bonds)}\n" + ), + "\n", + "Assigned terms:\n", + f" bonds: {summary['bonds']} (unmatched: {summary['unmatched_bonds']})\n", + f" angles: {summary['angles']} (unmatched: {summary['unmatched_angles']})\n", + f" dihedrals: {summary['dihedrals']} (unmatched: {summary['unmatched_dihedrals']})\n", + f" impropers: {summary['impropers']} (unmatched: {summary['unmatched_impropers']})\n", + f" nonbonds: {summary['nonbonds']} (unmatched: {summary['unmatched_nonbonds']})\n", + "=" * RESULT_WIDTH + "\n", + ] + return lines + + +def _qm_reference_setup_line(qm) -> str: + if not getattr(qm, "iqm", False): + return "QM reference: disabled\n" + return ( + "QM reference: " + f"enabled, mode={int(getattr(qm, 'qm_mode', 2))}, " + f"engine={getattr(qm, 'qm_engine', 'unknown')}, " + f"opt={getattr(qm, 'opt_level', 'unknown')}, " + f"sp={getattr(qm, 'sp_level', 'unknown')}\n" + ) + + +def _qm_compare_setup_line(qm) -> str: + if not getattr(qm, "iqm", False): + return "QM compare: disabled\n" + return f"QM compare: {'enabled' if getattr(qm, 'qm_compare', False) else 'disabled'}\n" + + +def _torsion_ensemble_setup_line(torsion) -> str: + if not getattr(torsion, "torsion_ensemble", False): + return "Torsion ensemble:false\n" + return ( + "Torsion ensemble:" + f"enabled, ratio={float(torsion.torsion_ensemble_ratio):.3f}, " + f"weight={float(torsion.torsion_ensemble_weight):.3f}\n" + ) + + +def parameter_change_lines( + title: str, + original_parmset: CorrectionParameterSet, + corrected_parmset: CorrectionParameterSet, + *, + sections: tuple[str, ...], +) -> list[str]: + lines = [ + "\n", + "=" * SECTION_WIDTH + "\n", + title.center(SECTION_WIDTH) + "\n", + "=" * SECTION_WIDTH + "\n", + "Display convention: left = before this stage | right = after this stage\n", + "Only changed force-field items are shown below.\n", + "\n", + ] + changed_sections = 0 + for section in sections: + section_lines = _section_change_lines(section, original_parmset, corrected_parmset) + if section_lines: + changed_sections += 1 + lines.extend(section_lines) + if changed_sections == 0: + lines.append("none\n") + return lines + + +def has_parameter_changes( + original_parmset: CorrectionParameterSet, + corrected_parmset: CorrectionParameterSet, + *, + sections: tuple[str, ...], +) -> bool: + return any( + _section_change_count(section, original_parmset, corrected_parmset) > 0 + for section in sections + ) + + +def correction_result_lines(config: CorrectionConfig, result: CorrectionWorkflowResult) -> list[str]: + bonded_counts = _change_counts(result.init_parmset, result.stage0_parmset) + torsion_counts = _change_counts(result.stage0_parmset, result.final_parmset) + final_counts = torsion_counts + has_mlip_comparison = result.mlip_final_parmset is not None + mlip_bonded_counts = ( + _change_counts(result.init_parmset, result.mlip_stage0_parmset) + if result.mlip_stage0_parmset is not None + else None + ) + mlip_torsion_counts = ( + _change_counts(result.mlip_stage0_parmset, result.mlip_final_parmset) + if result.mlip_stage0_parmset is not None and result.mlip_final_parmset is not None + else None + ) + other_changes = final_counts["impropers"] + final_counts["nonbonds"] + mlip_warnings = result.mlip_torsion.warnings if result.mlip_torsion is not None else [] + mlip_gromacs_warnings = result.mlip_gromacs.warnings if result.mlip_gromacs is not None else [] + warnings = _dedupe_warnings( + [*result.torsion.warnings, *mlip_warnings, *result.gromacs.warnings, *mlip_gromacs_warnings] + ) + lines = [ + "\n", + "=" * RESULT_WIDTH + "\n", + "PARMFIT CORRECTION RESULT".center(RESULT_WIDTH) + "\n", + "=" * RESULT_WIDTH + "\n", + "Status: completed\n", + f"Input mol2: {_relative_path(config.mol2)}\n", + "\n", + "Main products:\n", + f" Amber mol2: {_relative_path(result.amber.mol2)}\n", + f" Amber frcmod: {_relative_path(result.amber.frcmod)}\n", + f" GROMACS top: {_relative_path(result.gromacs.top)}\n", + f" GROMACS gro: {_relative_path(result.gromacs.gro)}\n", + f" Amber tleap: {_relative_path(result.amber.tleap_in)}\n", + ] + if result.mlip_amber is not None: + lines.extend( + [ + "\n", + "MLIP comparison products:\n", + ] + ) + if result.mlip_gromacs is not None: + lines.extend( + [ + f" GROMACS top: {_relative_path(result.mlip_gromacs.top)}\n", + f" GROMACS gro: {_relative_path(result.mlip_gromacs.gro)}\n", + ] + ) + lines.extend( + [ + f" Amber mol2: {_relative_path(result.mlip_amber.mol2)}\n", + f" Amber frcmod: {_relative_path(result.mlip_amber.frcmod)}\n", + ] + ) + if result.charge_result is not None: + lines.extend(["\n", "Charge fitting:\n"]) + lines.extend(_charge_result_lines(result.charge_result, result.amber.mol2)) + if result.mlip_charge_result is not None and result.mlip_amber is not None: + lines.extend(["\n", "Charge fitting (MLIP comparison):\n"]) + lines.extend( + _charge_result_lines( + result.mlip_charge_result, + result.mlip_amber.mol2, + ) + ) + if result.stage_timings: + lines.extend(["\n", "Stage timing:\n"]) + for name, elapsed in sorted(result.stage_timings, key=lambda item: item[1], reverse=True): + lines.append(f" {name:<30} {_format_duration(elapsed):>9}\n") + lines.extend( + [ + "\n", + "Parameter changes:\n", + f" bonded refinement: {_bonded_refinement_label(config.bonded)}\n", + ] + ) + if has_mlip_comparison: + mlip_bonded_counts = mlip_bonded_counts or {"bonds": 0, "angles": 0} + mlip_torsion_counts = mlip_torsion_counts or {"dihedrals": 0} + lines.extend( + [ + f" bonds changed by bonded refine (MLIP): {mlip_bonded_counts['bonds']}\n", + f" angles changed by bonded refine (MLIP): {mlip_bonded_counts['angles']}\n", + f" bonds changed by bonded refine (QM): {bonded_counts['bonds']}\n", + f" angles changed by bonded refine (QM): {bonded_counts['angles']}\n", + f" dihedrals changed by TorsionFit (MLIP): {mlip_torsion_counts['dihedrals']}\n", + f" dihedrals changed by TorsionFit (QM): {torsion_counts['dihedrals']}\n", + f" other changes: {other_changes if other_changes else 'none'}\n", + ] + ) + else: + lines.extend( + [ + f" bonds changed by bonded refine: {bonded_counts['bonds']}\n", + f" angles changed by bonded refine: {bonded_counts['angles']}\n", + f" dihedrals changed by TorsionFit: {torsion_counts['dihedrals']}\n", + f" other changes: {other_changes if other_changes else 'none'}\n", + ] + ) + lines.extend(_torsion_energy_trace_lines(config, result)) + lines.extend(["\n", "TorsionFit:\n"]) + if not config.torsion.enabled: + lines.append(" state: disabled by parmfit(torsionfit=false)\n") + elif not result.torsion.center_bonds: + lines.append(" state: no fittable center bonds\n") + else: + lines.append(" state: enabled\n") + lines.append(f" center bonds: {_format_center_bonds(result.torsion.center_bonds)}\n") + if result.torsion.scan_xyz: + lines.append(" scan files:\n") + for center_bond, path in sorted(result.torsion.scan_xyz.items()): + lines.append(f" {center_bond}: {_relative_path(path)}\n") + if result.mlip_torsion is not None and result.mlip_torsion.scan_xyz: + lines.append(" MLIP comparison scan files:\n") + for center_bond, path in sorted(result.mlip_torsion.scan_xyz.items()): + lines.append(f" {center_bond}: {_relative_path(path)}\n") + lines.extend(_torsion_refine_round_lines(config, result)) + lines.extend(_stage2_debug_lines(config, result)) + + lines.extend(["\n", "Warnings:\n"]) + if warnings: + for warning in warnings: + lines.append(f" {warning}\n") + else: + lines.append(" none\n") + lines.append("=" * RESULT_WIDTH + "\n") + lines.extend(_parmed_extend(result.amber)) + return lines + + +def _charge_result_lines(charge_result, final_mol2: str) -> list[str]: + method = ( + charge_result.detail + if charge_result.method in {"model", "antechamber"} + else charge_result.method + ) + lines = [ + f" method: {method}\n", + ] + if charge_result.method == "resp": + lines.append(f" RESP level: {charge_result.detail}\n") + lines.extend( + [ + f" target charge: {charge_result.target_charge:d}\n", + f" actual charge: {charge_result.actual_charge:.8f}\n", + f" work MOL2: {_relative_path(charge_result.work_mol2)}\n", + f" final MOL2: {_relative_path(final_mol2)}\n", + ] + ) + return lines + + +def _torsion_refine_round_lines(config: CorrectionConfig, result: CorrectionWorkflowResult) -> list[str]: + stage0_label = ( + "initial parameters" + if config.bonded == "none" + else f"{_bonded_refinement_label(config.bonded)} result" + ) + if not config.torsion.enabled: + return [ + " stage1: not run\n", + " stage2: not run\n", + f" final parameters: {stage0_label}\n", + ] + if not result.torsion.center_bonds: + return [ + " stage1: not run because no fittable center bonds\n", + " stage2: not run\n", + f" final parameters: {stage0_label}\n", + ] + + requested_rounds = max(int(config.torsion.refine_rounds), 0) + if requested_rounds <= 0: + return [ + " stage1: completed\n", + " stage2: disabled by torsion_refine_rounds=0\n", + " final parameters: Stage1 result\n", + ] + + diagnostics = result.torsion.stage2_diagnostics if isinstance(result.torsion.stage2_diagnostics, dict) else {} + best_round = int(diagnostics.get("best_round", 0)) + lines = [ + " stage1: completed\n", + f" stage2: enabled, max_fast_cycles={requested_rounds}\n", + ( + f" fast cycles: executed={int(diagnostics.get('fast_cycles', diagnostics.get('cycles', len(result.torsion.refine_cycles))))}, " + f"accepted={int(diagnostics.get('accepted_cycles', 0))}, " + f"rejected={int(diagnostics.get('rejected_cycles', 0))}\n" + ), + ] + if best_round > 0: + lines.append(f" final parameters: Stage2 fast cycle {best_round}\n") + elif result.torsion.refine_cycles: + lines.append(" final parameters: Stage1 result; Stage2 fast cycle did not improve loss\n") + else: + lines.append(" final parameters: Stage1 result; Stage2 produced no accepted cycle\n") + return lines + + +def _stage2_debug_lines(config: CorrectionConfig, result: CorrectionWorkflowResult) -> list[str]: + if not getattr(config.torsion, "report_debug", False): + return [] + if not result.torsion.refine_cycles: + return [] + diagnostics = result.torsion.stage2_diagnostics if isinstance(result.torsion.stage2_diagnostics, dict) else {} + lines = [" Stage2 loss:\n"] + if diagnostics: + lines.append(f" solver: {diagnostics.get('solver', 'unknown')}\n") + lines.append( + f" total: {float(diagnostics.get('initial_total_loss', 0.0)):.6f} -> {float(diagnostics.get('final_total_loss', 0.0)):.6f}\n" + ) + lines.append( + f" data: {float(diagnostics.get('initial_data_loss', 0.0)):.6f} -> {float(diagnostics.get('final_data_loss', 0.0)):.6f}\n" + ) + lines.append( + f" scan: {float(diagnostics.get('initial_scan_loss', 0.0)):.6f} -> {float(diagnostics.get('final_scan_loss', 0.0)):.6f}\n" + ) + lines.append( + f" ensemble: {float(diagnostics.get('initial_ensemble_loss', 0.0)):.6f} -> {float(diagnostics.get('final_ensemble_loss', 0.0)):.6f}\n" + ) + lines.append( + f" prior: {float(diagnostics.get('initial_prior_loss', 0.0)):.6f} -> {float(diagnostics.get('final_prior_loss', 0.0)):.6f}\n" + ) + lines.append(f" status: {'accepted' if int(diagnostics.get('best_round', 0)) > 0 else 'kept_stage1'}\n") + lines.append(" fast cycles:\n") + for cycle in result.torsion.refine_cycles: + info = cycle.diagnostics if isinstance(cycle.diagnostics, dict) else {} + lines.append( + f" {cycle.cycle}: " + f"total={float(cycle.total_loss_before):.6f}->{float(cycle.total_loss_after):.6f} " + f"scan={float(info.get('scan_loss_after', 0.0)):.6f} " + f"ensemble={float(info.get('ensemble_loss_after', 0.0)):.6f} " + f"prior={float(info.get('prior_loss_after', 0.0)):.6f} " + f"status={info.get('status', 'unknown')}\n" + ) + return lines + + +def _torsion_energy_trace_lines(config: CorrectionConfig, result: CorrectionWorkflowResult) -> list[str]: + lines = ["\n", "Torsion energy trace:\n"] + if not config.torsion.enabled: + return lines + [" disabled by parmfit(torsionfit=false)\n"] + if not result.torsion.center_bonds: + return lines + [" no fittable center bonds\n"] + + ref_label = "QM_ref" if getattr(config.qm, "iqm", False) else "MLIP_ref" + wrote_table = _append_torsion_trace(lines, result.torsion, ref_label=ref_label) + if result.mlip_torsion is not None: + lines.extend(["\n", "MLIP comparison torsion energy trace:\n"]) + wrote_table = _append_torsion_trace(lines, result.mlip_torsion, ref_label="MLIP_ref") or wrote_table + if not wrote_table: + return lines + [" not available\n"] + return lines + + +def _append_torsion_trace(lines: list[str], torsion, *, ref_label: str) -> bool: + reports = list(getattr(torsion, "fit_reports", []) or []) + if not reports: + return False + wrote_table = False + for report in reports: + report_lines = _torsion_fit_report_energy_trace_lines(report, ref_label=ref_label) + if report_lines: + wrote_table = True + lines.extend(report_lines) + return wrote_table + + +def _torsion_fit_report_energy_trace_lines(report, *, ref_label: str) -> list[str]: + curves = getattr(report, "curves", None) + if curves is None: + return [] + if ( + curves.qm_rel is None + or curves.mm_orig_rel is None + or curves.mm_stage0_rel is None + or curves.mm_stage1_rel is None + ): + return [] + + angles = list(curves.angles_deg) + mlip_ref = list(curves.qm_rel) + orig_ref = list(curves.mm_orig_rel) + stage0_ref = list(curves.mm_stage0_rel) + stage1_ref = list(curves.mm_stage1_rel) + stage2_ref = None if curves.mm_stage2_rel is None else list(curves.mm_stage2_rel) + row_count = min(len(angles), len(mlip_ref), len(orig_ref), len(stage0_ref), len(stage1_ref)) + if row_count == 0: + return [] + if stage2_ref is not None: + row_count = min(row_count, len(stage2_ref)) + + lines = [ + f" \ncenter bond {report.center_bond}:\n", + f" scan xyz: {_relative_path(getattr(report, 'scan_source_path', None))}\n", + f" angle_deg {ref_label:<8s} orig_ref stage0_ref stage1_ref stage2_ref\n", + ] + for index in range(row_count): + stage2_text = "NA" if stage2_ref is None else f"{float(stage2_ref[index]):10.6f}" + lines.append( + f" {float(angles[index]):9.4f} " + f"{float(mlip_ref[index]):10.6f} " + f"{float(orig_ref[index]):10.6f} " + f"{float(stage0_ref[index]):10.6f} " + f"{float(stage1_ref[index]):10.6f} " + f"{stage2_text:>10s}\n" + ) + final_ref = stage2_ref if stage2_ref is not None else stage1_ref + final_label = "stage2_final" if stage2_ref is not None else "stage1_final" + mae, rmse = _mae_rmse(mlip_ref[:row_count], final_ref[:row_count]) + lines.append( + f" {ref_label} vs {final_label}: " + f"MAE = {mae:.6f} kcal/mol, RMSE = {rmse:.6f} kcal/mol\n" + ) + return lines + + +def _mae_rmse(reference: list[float], predicted: list[float]) -> tuple[float, float]: + residuals = [float(lhs) - float(rhs) for lhs, rhs in zip(reference, predicted)] + if not residuals: + return 0.0, 0.0 + mae = sum(abs(value) for value in residuals) / len(residuals) + rmse = sqrt(sum(value * value for value in residuals) / len(residuals)) + return float(mae), float(rmse) + + +def _parmed_extend(amber) -> list[str]: + gas = os.path.splitext(os.path.basename(amber.mol2))[0] + "_gas" + return [ + "\n", + "=" * RESULT_WIDTH + "\n", + "IMPORTANT".center(RESULT_WIDTH) + "\n", + "=" * RESULT_WIDTH + "\n", + "Due to the limitations of custom atom types, the exported topology\n", + "must be normalized with ParmEd before use. tleap identifies hydrogens\n", + "by the leading character of the atom type, which MAPLE types do not\n", + "carry, so it writes an empty BONDS_INC_HYDROGEN section and SHAKE\n", + "(ntc=2) would constrain nothing. ParmEd rebuilds that section from\n", + "ATOMIC_NUMBER, e.g.:\n", + f" tleap -f {os.path.basename(amber.tleap_in)}\n", + f" parmed -p {gas}.prmtop <<< $'outparm {gas}_parmed.prmtop\\nquit'\n", + "=" * RESULT_WIDTH + "\n", + ] + + +def _relative_path(path: str | None) -> str: + if not path: + return "NA" + try: + return os.path.relpath(os.fspath(path), os.getcwd()) + except ValueError: + return os.fspath(path) + + +def _format_duration(seconds: float) -> str: + seconds_i = max(int(round(float(seconds))), 0) + hours, remainder = divmod(seconds_i, 3600) + minutes, secs = divmod(remainder, 60) + if hours: + return f"{hours:d}h {minutes:02d}m {secs:02d}s" + if minutes: + return f"{minutes:d}m {secs:02d}s" + return f"{secs:d}s" + + +def _format_center_bonds(center_bonds: list[tuple[int, int]]) -> str: + if not center_bonds: + return "none" + return ", ".join(str(tuple(center_bond)) for center_bond in center_bonds) + + +def _dedupe_warnings(warnings: list[str]) -> list[str]: + seen: set[str] = set() + deduped: list[str] = [] + for warning in warnings: + normalized = str(warning).strip() + if not normalized or normalized in seen: + continue + seen.add(normalized) + deduped.append(normalized) + return deduped + + +def _section_change_lines( + section: str, + original_parmset: CorrectionParameterSet, + corrected_parmset: CorrectionParameterSet, +) -> list[str]: + if section == "bonds": + return _bond_lines(original_parmset.bonds, corrected_parmset.bonds) + if section == "angles": + return _angle_lines(original_parmset.angles, corrected_parmset.angles) + if section == "dihedrals": + return _dihedral_lines(original_parmset.dihedrals, corrected_parmset.dihedrals) + if section == "impropers": + return _improper_lines(original_parmset.impropers, corrected_parmset.impropers) + if section == "nonbonds": + return _nonbond_lines(original_parmset.nonbonds, corrected_parmset.nonbonds) + raise ValueError(f"Unknown correction parameter section: {section}") + + +def _change_counts( + original_parmset: CorrectionParameterSet, + corrected_parmset: CorrectionParameterSet, +) -> dict[str, int]: + return { + section: _section_change_count(section, original_parmset, corrected_parmset) + for section in ("bonds", "angles", "dihedrals", "impropers", "nonbonds") + } + + +def _section_change_count( + section: str, + original_parmset: CorrectionParameterSet, + corrected_parmset: CorrectionParameterSet, +) -> int: + if section == "bonds": + return _bond_change_count(original_parmset.bonds, corrected_parmset.bonds) + if section == "angles": + return _angle_change_count(original_parmset.angles, corrected_parmset.angles) + if section == "dihedrals": + return _torsion_change_count(original_parmset.dihedrals, corrected_parmset.dihedrals) + if section == "impropers": + return _torsion_change_count(original_parmset.impropers, corrected_parmset.impropers) + if section == "nonbonds": + return _nonbond_change_count(original_parmset.nonbonds, corrected_parmset.nonbonds) + raise ValueError(f"Unknown correction parameter section: {section}") + + +def _bond_change_count(old_bonds: list[Bond], new_bonds: list[Bond]) -> int: + _validate_paired_lengths("bonds", old_bonds, new_bonds) + return sum(1 for old_bond, new_bond in zip(old_bonds, new_bonds) if _bond_changed(old_bond, new_bond)) + + +def _angle_change_count(old_angles: list[Angle], new_angles: list[Angle]) -> int: + _validate_paired_lengths("angles", old_angles, new_angles) + return sum(1 for old_angle, new_angle in zip(old_angles, new_angles) if _angle_changed(old_angle, new_angle)) + + +def _torsion_change_count(old_items: list[Dihedral] | list[Improper], new_items: list[Dihedral] | list[Improper]) -> int: + _validate_paired_lengths("torsions", old_items, new_items) + count = 0 + for old_item, new_item in zip(old_items, new_items): + n_terms = max(len(old_item.terms), len(new_item.terms), 1) + changed = False + for term_index in range(n_terms): + old_term = old_item.terms[term_index] if term_index < len(old_item.terms) else None + new_term = new_item.terms[term_index] if term_index < len(new_item.terms) else None + if _term_changed(old_term, new_term): + changed = True + break + if changed: + count += 1 + return count + + +def _nonbond_change_count(old_nonbonds: list[Nonbond], new_nonbonds: list[Nonbond]) -> int: + _validate_paired_lengths("nonbonds", old_nonbonds, new_nonbonds) + return sum( + 1 + for old_nonbond, new_nonbond in zip(old_nonbonds, new_nonbonds) + if _nonbond_changed(old_nonbond, new_nonbond) + ) + + +def _section_header(title: str) -> list[str]: + return [ + "\n", + "-" * SECTION_WIDTH + "\n", + title.center(SECTION_WIDTH) + "\n", + "-" * SECTION_WIDTH + "\n", + ] + + +def _validate_paired_lengths(name: str, old_items: list, new_items: list) -> None: + if len(old_items) != len(new_items): + raise ValueError( + f"Correction report cannot align {name}: {len(old_items)} original entries vs {len(new_items)} new entries." + ) + + +def _format_atoms(atoms: tuple[int, ...]) -> str: + return "(" + ",".join(str(atom) for atom in atoms) + ")" + + +def _format_types(atom_types: tuple[str, ...]) -> str: + return "-".join(atom_types) + + +def _format_float(value: Optional[float], precision: int = 6) -> str: + if value is None: + return "NA" + return f"{float(value):.{precision}f}" + + +def _format_angle_deg(value: Optional[float]) -> str: + if value is None: + return "NA" + return f"{degrees(float(value)):.4f}" + + +def _format_bond_side(bond: Bond) -> str: + return f"k={_format_float(bond.kBond)} r={_format_float(bond.rEq)}" + + +def _format_angle_side(angle: Angle) -> str: + return f"k={_format_float(angle.kTheta)} theta={_format_angle_deg(angle.thetaEq)}" + + +def _format_term_side(term: Optional[FourierTerm]) -> str: + if term is None: + return "k=NA n=NA phase=NA" + return ( + f"k={_format_float(term.kPhi)} " + f"n={_format_float(term.period, 3)} " + f"phase={_format_angle_deg(term.phase)}" + ) + + +def _format_nonbond_side(nonbond: Nonbond) -> str: + return ( + f"q={_format_float(nonbond.charge)} " + f"rmin/2={_format_float(nonbond.rmin_half)} " + f"eps={_format_float(nonbond.epsilon)}" + ) + + +def _close_float(left: Optional[float], right: Optional[float], tol: float = REPORT_FLOAT_TOL) -> bool: + if left is None and right is None: + return True + if left is None or right is None: + return False + return isclose(float(left), float(right), rel_tol=0.0, abs_tol=tol) + + +def _bond_changed(old_bond: Bond, new_bond: Bond) -> bool: + return not ( + _close_float(old_bond.kBond, new_bond.kBond) + and _close_float(old_bond.rEq, new_bond.rEq) + ) + + +def _angle_changed(old_angle: Angle, new_angle: Angle) -> bool: + return not ( + _close_float(old_angle.kTheta, new_angle.kTheta) + and _close_float(old_angle.thetaEq, new_angle.thetaEq) + ) + + +def _term_changed(old_term: Optional[FourierTerm], new_term: Optional[FourierTerm]) -> bool: + if old_term is None and new_term is None: + return False + if old_term is None or new_term is None: + return True + return not ( + _close_float(old_term.kPhi, new_term.kPhi) + and _close_float(old_term.period, new_term.period) + and _close_float(old_term.phase, new_term.phase) + ) + + +def _nonbond_changed(old_nonbond: Nonbond, new_nonbond: Nonbond) -> bool: + return not ( + _close_float(old_nonbond.charge, new_nonbond.charge) + and _close_float(old_nonbond.rmin_half, new_nonbond.rmin_half) + and _close_float(old_nonbond.epsilon, new_nonbond.epsilon) + ) + + +def _bond_lines(old_bonds: list[Bond], new_bonds: list[Bond]) -> list[str]: + _validate_paired_lengths("bonds", old_bonds, new_bonds) + rows: list[str] = [] + for old_bond, new_bond in zip(old_bonds, new_bonds): + if not _bond_changed(old_bond, new_bond): + continue + label = ( + f"{_format_atoms(new_bond.atoms):<16} " + f"{_format_types(new_bond.atom_types):<18}" + ) + rows.append( + f"{label}{_format_bond_side(old_bond):<34} | \t {_format_bond_side(new_bond):<34}\n" + ) + return _section_header("BONDS") + rows if rows else [] + + +def _angle_lines(old_angles: list[Angle], new_angles: list[Angle]) -> list[str]: + _validate_paired_lengths("angles", old_angles, new_angles) + rows: list[str] = [] + for old_angle, new_angle in zip(old_angles, new_angles): + if not _angle_changed(old_angle, new_angle): + continue + label = ( + f"{_format_atoms(new_angle.atoms):<16} " + f"{_format_types(new_angle.atom_types):<24}" + ) + rows.append( + f"{label}{_format_angle_side(old_angle):<36} | \t {_format_angle_side(new_angle):<36}\n" + ) + return _section_header("ANGLES") + rows if rows else [] + + +def _dihedral_lines(old_dihedrals: list[Dihedral], new_dihedrals: list[Dihedral]) -> list[str]: + _validate_paired_lengths("dihedrals", old_dihedrals, new_dihedrals) + rows: list[str] = [] + for old_dihedral, new_dihedral in zip(old_dihedrals, new_dihedrals): + n_terms = max(len(old_dihedral.terms), len(new_dihedral.terms), 1) + for term_index in range(n_terms): + old_term = old_dihedral.terms[term_index] if term_index < len(old_dihedral.terms) else None + new_term = new_dihedral.terms[term_index] if term_index < len(new_dihedral.terms) else None + if not _term_changed(old_term, new_term): + continue + label = ( + f"{_format_atoms(new_dihedral.atoms):<18} " + f"{_format_types(new_dihedral.atom_types):<26} " + f"term={term_index + 1:<2}" + ) + rows.append( + f"{label}{_format_term_side(old_term):<34} | {_format_term_side(new_term):<34}\n" + ) + return _section_header("DIHEDRALS") + rows if rows else [] + + +def _improper_lines(old_impropers: list[Improper], new_impropers: list[Improper]) -> list[str]: + _validate_paired_lengths("impropers", old_impropers, new_impropers) + rows: list[str] = [] + for old_improper, new_improper in zip(old_impropers, new_impropers): + n_terms = max(len(old_improper.terms), len(new_improper.terms), 1) + for term_index in range(n_terms): + old_term = old_improper.terms[term_index] if term_index < len(old_improper.terms) else None + new_term = new_improper.terms[term_index] if term_index < len(new_improper.terms) else None + if not _term_changed(old_term, new_term): + continue + label = ( + f"{_format_atoms(new_improper.atoms):<18} " + f"{_format_types(new_improper.atom_types):<26} " + f"term={term_index + 1:<2}" + ) + rows.append( + f"{label}{_format_term_side(old_term):<34} | {_format_term_side(new_term):<34}\n" + ) + return _section_header("IMPROPERS") + rows if rows else [] + + +def _nonbond_lines(old_nonbonds: list[Nonbond], new_nonbonds: list[Nonbond]) -> list[str]: + _validate_paired_lengths("nonbonds", old_nonbonds, new_nonbonds) + rows: list[str] = [] + for old_nonbond, new_nonbond in zip(old_nonbonds, new_nonbonds): + if not _nonbond_changed(old_nonbond, new_nonbond): + continue + label = f"atom={new_nonbond.atom:<4d} {new_nonbond.atom_type:<12}" + rows.append( + f"{label}{_format_nonbond_side(old_nonbond):<42} | {_format_nonbond_side(new_nonbond):<42}\n" + ) + return _section_header("NONBONDS") + rows if rows else [] diff --git a/maple/function/dispatcher/parmfit/correction/workflow.py b/maple/function/dispatcher/parmfit/correction/workflow.py new file mode 100644 index 00000000..576b8bb1 --- /dev/null +++ b/maple/function/dispatcher/parmfit/correction/workflow.py @@ -0,0 +1,369 @@ +"""Usage: run the correction parameter refinement workflow.""" + +from __future__ import annotations + +from contextlib import contextmanager +from copy import deepcopy +from time import perf_counter +from typing import Callable + +from ase import Atoms + +from ..utils.Seminario import apply_seminario +from ..utils.mSeminario import apply_mseminario +from ..utils.chargefit import apply_atomic_charges, fit_molecule_charges +from ..utils.QMInterface import build_qm_reference_runner +from ..utils.mlip_tools import release_charge_calculator_cache +from ..utils.readparm import CorrectionParameterSet +from ..utils.runtime import get_cartesian_hessian, parmfit_work_prefix, run_silent_lbfgs +from ..utils.Scan.optimizer import LBFGS +from ..utils.TorsionFit import TorsionScanRuntime, TorsionWorkflowResult, run_torsion_workflow +from .artifacts import CorrectionWorkflowResult, export_amber, export_gromacs +from .config import CorrectionConfig +from .parameters import build_init_parmset +from .report import correction_result_lines, has_parameter_changes, parameter_change_lines, stage_lines, summary_lines + + +@contextmanager +def _timed_stage(name: str, timings: list[tuple[str, float]]): + start = perf_counter() + try: + yield + finally: + timings.append((name, perf_counter() - start)) + + +def run_geometry_optimization(atoms: Atoms, output: str, config: CorrectionConfig) -> LBFGS: + return run_silent_lbfgs(atoms, output=output, params=config.lbfgs) + + +def _bonded_refinement_label(method: str) -> str: + return "Seminario" if method == "seminario" else "mSeminario" + + +def run_bonded_refinement( + atoms: Atoms, + parmset: CorrectionParameterSet, + config: CorrectionConfig, + *, + output: str, + qm_runner=None, +) -> CorrectionParameterSet: + stage0_parmset = deepcopy(parmset) + if qm_runner is not None: + freq = qm_runner.opt_frequency(atoms, f"{parmfit_work_prefix(output, 'qm')}_ref") + if freq.hessian is None: + raise RuntimeError("QM opt-frequency job did not provide a Cartesian Hessian.") + atoms.set_positions(freq.atoms.get_positions()) + hessian = freq.hessian + else: + hessian = get_cartesian_hessian(atoms) + apply_bonded = apply_seminario if config.bonded == "seminario" else apply_mseminario + apply_bonded( + atoms, + hessian, + stage0_parmset.bonds, + stage0_parmset.angles, + config.vib_scale, + ) + return stage0_parmset + + +def build_torsion_runtime(config: CorrectionConfig) -> TorsionScanRuntime: + return TorsionScanRuntime( + max_iter=int(config.scan_opt.max_iter), + memory=int(config.scan_opt.memory), + curvature=float(config.scan_opt.curvature), + max_step=float(config.scan_opt.max_step), + backend=config.torsion.backend, + constraint_mode=config.torsion.constraint_mode, + ) + + +def _needs_refine(config: CorrectionConfig) -> bool: + return config.bonded != "none" or bool(config.torsion.enabled) + + +def run_correction_workflow( + *, + output: str, + atoms: Atoms, + config: CorrectionConfig, + log_info: Callable[[list[str]], None], + torsion_workflow_fn=run_torsion_workflow, +) -> CorrectionWorkflowResult: + stage_timings: list[tuple[str, float]] = [] + log_info(stage_lines("\n[Correction] initial parameter assignment ...")) + with _timed_stage("initial parameter assignment", stage_timings): + init_parmset, init_frcmod_path = build_init_parmset(output, atoms, config) + log_info(summary_lines(config, init_parmset, init_frcmod_path)) + + torsion_enabled = bool(config.torsion.enabled) + refine_enabled = _needs_refine(config) + qm_runner = build_qm_reference_runner(config.qm) + qm_compare_enabled = bool(qm_runner is not None and getattr(config.qm, "qm_compare", False) and refine_enabled) + route_name = "qm_route" if qm_runner is not None else "mlip_route" + mlip_atoms = None + + if refine_enabled: + log_info(stage_lines("\n[Correction] MLIP geometry optimization ...")) + with _timed_stage("geometry optimization", stage_timings): + optimizer = run_geometry_optimization(atoms, output, config) + if not optimizer.converged: + raise RuntimeError(f"LBFGS did not converge within {optimizer.params.max_iter} iterations.") + mlip_atoms = atoms.copy() + mlip_atoms.calc = atoms.calc + if qm_runner is not None and config.bonded == "none" and torsion_enabled: + log_info(stage_lines("[Correction] QM reference optimization ...")) + with _timed_stage("QM reference optimization", stage_timings): + qm_opt = qm_runner.optimize(atoms, f"{parmfit_work_prefix(output, 'qm')}_ref") + atoms.set_positions(qm_opt.atoms.get_positions()) + + mlip_stage0_parmset = None + if config.bonded == "none": + stage0_parmset = deepcopy(init_parmset) + if qm_compare_enabled: + mlip_stage0_parmset = deepcopy(init_parmset) + log_info(stage_lines("[Correction] bond/angle refinement skipped ...")) + else: + bonded_label = _bonded_refinement_label(config.bonded) + if qm_compare_enabled: + log_info(stage_lines(f"[Correction] MLIP Hessian + {bonded_label} (comparison) ...")) + with _timed_stage(f"MLIP Hessian + {bonded_label}", stage_timings): + mlip_ref_atoms = (mlip_atoms or atoms).copy() + mlip_ref_atoms.calc = (mlip_atoms or atoms).calc + mlip_stage0_parmset = run_bonded_refinement( + mlip_ref_atoms, + init_parmset, + config, + output=output, + qm_runner=None, + ) + log_info( + parameter_change_lines( + f"{bonded_label} bond/angle changes (MLIP)", + init_parmset, + mlip_stage0_parmset, + sections=("bonds", "angles"), + ) + ) + if qm_runner is not None: + log_info(stage_lines("[Correction] QM reference optimization ...")) + log_info(stage_lines(f"[Correction] QM Hessian + {bonded_label} ...")) + else: + log_info(stage_lines(f"[Correction] MLIP Hessian + {bonded_label} ...")) + with _timed_stage(f"Hessian + {bonded_label}", stage_timings): + stage0_parmset = run_bonded_refinement( + atoms, + init_parmset, + config, + output=output, + qm_runner=qm_runner, + ) + log_info( + parameter_change_lines( + f"{bonded_label} bond/angle changes" + (" (QM)" if qm_compare_enabled else ""), + init_parmset, + stage0_parmset, + sections=("bonds", "angles"), + ) + ) + + calculator_cache: dict = {} + try: + log_info(stage_lines("\n[Correction] atomic charge fitting ...")) + with _timed_stage("charge fitting", stage_timings): + charge_result = fit_molecule_charges( + output=output, + atoms=atoms, + source_mol2=config.mol2, + config=config.charge_fit, + route=route_name, + calculator_cache=calculator_cache, + ) + charge_timing = stage_timings[-1][1] + route_baseline_parmset = apply_atomic_charges( + init_parmset, + charge_result.charges, + ) + stage0_parmset = apply_atomic_charges( + stage0_parmset, + charge_result.charges, + ) + + mlip_charge_result = None + mlip_charge_timing = None + mlip_baseline_parmset = None + if qm_compare_enabled: + mlip_charge_atoms = mlip_atoms or atoms + log_info(stage_lines("[Correction] atomic charge fitting (MLIP comparison) ...")) + with _timed_stage("charge fitting (MLIP comparison)", stage_timings): + mlip_charge_result = fit_molecule_charges( + output=output, + atoms=mlip_charge_atoms, + source_mol2=config.mol2, + config=config.charge_fit, + route="mlip_route", + calculator_cache=calculator_cache, + ) + mlip_charge_timing = stage_timings[-1][1] + mlip_baseline_parmset = apply_atomic_charges( + init_parmset, + mlip_charge_result.charges, + ) + mlip_stage0_parmset = apply_atomic_charges( + mlip_stage0_parmset or deepcopy(init_parmset), + mlip_charge_result.charges, + ) + finally: + release_charge_calculator_cache( + calculator_cache, + active_calculators=( + getattr(atoms, "calc", None), + getattr(mlip_atoms, "calc", None) if mlip_atoms is not None else None, + ), + ) + + mlip_torsion = None + mlip_final_parmset = None + if torsion_enabled: + if qm_compare_enabled: + log_info(stage_lines("\n[Correction] TorsionFit (MLIP comparison) ...")) + with _timed_stage("TorsionFit (MLIP comparison)", stage_timings): + mlip_torsion_atoms = (mlip_atoms or atoms).copy() + mlip_torsion_atoms.calc = (mlip_atoms or atoms).calc + mlip_torsion = torsion_workflow_fn( + atoms=mlip_torsion_atoms, + output=output, + parameter_set=mlip_stage0_parmset or deepcopy(init_parmset), + original_parameter_set=mlip_baseline_parmset or init_parmset, + params=config.torsion, + runtime=build_torsion_runtime(config), + log_info=None, + ) + mlip_final_parmset = deepcopy(mlip_torsion.final_parameter_set) + log_info( + parameter_change_lines( + "TorsionFit dihedral changes (MLIP)", + mlip_stage0_parmset or init_parmset, + mlip_final_parmset, + sections=("dihedrals",), + ) + ) + log_info(stage_lines("\n[Correction] TorsionFit ...")) + if qm_runner is not None: + qm_mode = int(getattr(config.qm, "qm_mode", 2)) + log_info(stage_lines(f"[Correction] Using QM reference data for TorsionFit (mode={qm_mode}) ...")) + with _timed_stage("TorsionFit", stage_timings): + torsion_kwargs = { + "atoms": atoms, + "output": output, + "parameter_set": stage0_parmset, + "original_parameter_set": route_baseline_parmset, + "params": config.torsion, + "runtime": build_torsion_runtime(config), + "log_info": None, + } + if qm_runner is not None: + torsion_kwargs["qm_runner"] = qm_runner + torsion = torsion_workflow_fn(**torsion_kwargs) + final_parmset = deepcopy(torsion.final_parameter_set) + log_info( + parameter_change_lines( + "TorsionFit dihedral changes" + (" (QM)" if qm_compare_enabled else ""), + stage0_parmset, + final_parmset, + sections=("dihedrals",), + ) + ) + else: + torsion = TorsionWorkflowResult( + stage1_parameter_set=None, + final_parameter_set=stage0_parmset, + ) + final_parmset = stage0_parmset + if qm_compare_enabled: + mlip_torsion = TorsionWorkflowResult( + stage1_parameter_set=None, + final_parameter_set=mlip_stage0_parmset or deepcopy(init_parmset), + ) + mlip_final_parmset = mlip_torsion.final_parameter_set + + if has_parameter_changes( + route_baseline_parmset, + final_parmset, + sections=("impropers", "nonbonds"), + ): + log_info( + parameter_change_lines( + "Other final changes", + route_baseline_parmset, + final_parmset, + sections=("impropers", "nonbonds"), + ) + ) + + log_info(stage_lines("\n[Correction] export GROMACS ...")) + with _timed_stage("export GROMACS", stage_timings): + gromacs = export_gromacs(output, atoms, final_parmset) + + log_info(stage_lines("[Correction] export Amber ...")) + export_config = deepcopy(config) + export_config.mol2 = charge_result.work_mol2 + with _timed_stage("export Amber", stage_timings): + amber = export_amber( + output, + atoms, + export_config, + final_parmset, + use_refined_parameters=refine_enabled, + source_frcmod=init_frcmod_path, + ) + + mlip_gromacs = None + mlip_amber = None + if qm_compare_enabled and mlip_final_parmset is not None: + log_info(stage_lines("[Correction] export GROMACS (MLIP comparison) ...")) + with _timed_stage("export GROMACS (MLIP comparison)", stage_timings): + mlip_gromacs = export_gromacs( + output, + mlip_atoms or atoms, + mlip_final_parmset, + output_suffix="_mlip", + ) + log_info(stage_lines("[Correction] export Amber (MLIP comparison) ...")) + mlip_export_config = deepcopy(config) + if mlip_charge_result is not None: + mlip_export_config.mol2 = mlip_charge_result.work_mol2 + with _timed_stage("export Amber (MLIP comparison)", stage_timings): + mlip_amber = export_amber( + output, + mlip_atoms or atoms, + mlip_export_config, + mlip_final_parmset, + use_refined_parameters=refine_enabled, + source_frcmod=init_frcmod_path, + output_suffix="_mlip", + ) + + result = CorrectionWorkflowResult( + init_parmset=init_parmset, + stage0_parmset=stage0_parmset, + final_parmset=final_parmset, + torsion=torsion, + gromacs=gromacs, + amber=amber, + init_frcmod=init_frcmod_path, + stage_timings=stage_timings, + charge_result=charge_result, + charge_timing=charge_timing, + mlip_stage0_parmset=mlip_stage0_parmset, + mlip_final_parmset=mlip_final_parmset, + mlip_torsion=mlip_torsion, + mlip_gromacs=mlip_gromacs, + mlip_amber=mlip_amber, + mlip_charge_result=mlip_charge_result, + mlip_charge_timing=mlip_charge_timing, + ) + log_info(correction_result_lines(config, result)) + return result diff --git a/maple/function/dispatcher/parmfit/parmfit.py b/maple/function/dispatcher/parmfit/parmfit.py new file mode 100644 index 00000000..3e254c76 --- /dev/null +++ b/maple/function/dispatcher/parmfit/parmfit.py @@ -0,0 +1,134 @@ +from __future__ import annotations + +import os +from typing import Optional + +from ase import Atoms + +from ..jobABC import JobABC + +from maple.function.timer import timer + +class Parmfit(JobABC): + def __init__( + self, + output: str, + atoms: Atoms, + params: Optional[dict] = None, + method: Optional[str] = None, + extra: Optional[dict] = None, + ): + super().__init__(output) + self.atoms = atoms + self.output = output + self.params = params if params is not None else {} + self.method = (method or self.params.get("method") or ("" if self.params.get("input") else "correction")).lower() + self.extra = extra if extra is not None else {} + + def run(self): + with timer("Parmfit optimization"): + self._load_external_config() + self._normalize_paths() + + if self.method == "abinitio": + self._apply_cmo(use_oxy=True, info_fallback=False) + from .abinitio import Abinitio + + parmfit = Abinitio(output=self.output, atoms=self.atoms, params=self.params) + return parmfit.run() + elif self.method == "correction": + self._apply_cmo(use_oxy=False, info_fallback=True) + from .correction import Correction + + parmfit = Correction(output=self.output, atoms=self.atoms, params=self.params) + return parmfit.run() + else: + raise NotImplementedError(f"Other parmfit strategy '{self.method}' not implemented yet.") + + +##################### +### Load Helpers ### +##################### + + def _apply_cmo(self, *, use_oxy: bool, info_fallback: bool) -> None: + explicit = self.params.get("cmo") + if explicit is None: + charge = int(self.atoms.info.get("charge", 0)) if info_fallback else 0 + mult = int(self.atoms.info.get("mult", 1)) if info_fallback else 1 + parts = (str(charge), str(mult)) + else: + parts = str(explicit).split() + if len(parts) not in {2, 3}: + raise ValueError("cmo must be ' ' or ' '.") + charge, mult = map(int, parts[:2]) + + self.atoms.info["charge"] = charge + self.atoms.info["mult"] = mult + self.atoms.info["spin"] = (mult - 1) / 2 + if use_oxy and len(parts) == 3: + self.atoms.info["oxy"] = int(parts[2]) + else: + self.atoms.info.pop("oxy", None) + + def _load_external_config(self) -> None: + config_ref = self.params.get("input") + if not config_ref: + return + + from maple.function.read.filereader.parmfit_reader import ParmfitReader + + input_path = self.extra.get("input_path") if isinstance(self.extra, dict) else None + base_dir = os.path.dirname(os.path.abspath(input_path)) if input_path else os.getcwd() + inline_method = self.method.strip() + config_path = ParmfitReader.resolve_path(str(config_ref), base_dir=base_dir) + loaded = ParmfitReader(config_path) + config_method = str(loaded.get("method", "abinitio")).strip().lower() + if inline_method and inline_method != config_method: + raise ValueError( + f"parmfit input config method {config_method!r} does not match inline method hint {inline_method!r}." + ) + + runtime_params = {} + if "pdb" in self.params: + runtime_params["pdb"] = self.params["pdb"] + self.params = dict(loaded) + self.params.update(runtime_params) + self.params.pop("input", None) + self.method = config_method + + def _input_base_dir(self) -> str: + input_path = self.extra.get("input_path") if isinstance(self.extra, dict) else None + if input_path: + return os.path.dirname(os.path.abspath(input_path)) + return os.getcwd() + + def _resolve_input_file(self, key: str) -> None: + path = self.params.get(key) + if not path: + return + normalized = path if os.path.isabs(path) else os.path.join(self._input_base_dir(), path) + normalized = os.path.abspath(normalized) + if not os.path.isfile(normalized): + if self.method == "correction": + raise ValueError( + f"parmfit(method=correction) requires the following file inputs: {key} " + f"(not found: {path})" + ) + raise ValueError(f"parmfit input file not found for '{key}': {path}") + self.params[key] = normalized + + def _normalize_paths(self) -> None: + if self.method == "correction": + mol2_path = self.params.get("mol2") + if not mol2_path: + raise ValueError( + "parmfit(method=correction) requires the 'mol2' input file." + ) + self._resolve_input_file("mol2") + return + + if self.method == "abinitio": + pdb_path = self.params.get("pdb") + if not pdb_path: + raise ValueError("parmfit(method=abinitio) requires a PDB block: PDB .") + self._resolve_input_file("pdb") diff --git a/maple/function/dispatcher/parmfit/utils/MetalAA/__init__.py b/maple/function/dispatcher/parmfit/utils/MetalAA/__init__.py new file mode 100644 index 00000000..1199946c --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/MetalAA/__init__.py @@ -0,0 +1,7 @@ +"""Usage: expose the public MetalAA workflow API.""" + +from .config import MetalAbinitioConfig, parse_metal_abinitio_config +from .recognize import MetalSiteCore, MetalSiteSelection, extract_metal_cluster, find_metal_site_core, identify_metal_site_core +from .artifacts import MetalArtifacts +from .models import MetalModelBundle, build_metal_large_model, build_metal_model_bundle, build_metal_site_model +from .workflow import MetalWorkflowResult, run_metal_abinitio diff --git a/maple/function/dispatcher/parmfit/utils/MetalAA/artifacts.py b/maple/function/dispatcher/parmfit/utils/MetalAA/artifacts.py new file mode 100644 index 00000000..c526faff --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/MetalAA/artifacts.py @@ -0,0 +1,1388 @@ +"""Usage: write MetalAA atom types, frcmod, mol2, PDB, and tleap files.""" + +from __future__ import annotations + +import os +from collections import defaultdict +from dataclasses import dataclass, field +from itertools import combinations +from pathlib import Path + +import numpy as np + +from ..amber_templates import required_template_leaprcs +from ..ionparams import infer_ion_frcmod_name +from ..model import copy_structure_subset, flatten_model_atoms, infer_bond_pairs, rebuild_model_index, write_model_pdb +from ..resp import lookup_standard_atom_entry, lookup_standard_residue_entry, write_resp_mol2 +from ..runtime import parmfit_output_dir +from ..structure import copy_residue, get_resid_key, get_resid_label, residue_sort_key +from .parameters import ( + AmberParameterDB, + TorsionParameter, + canonical_angle, + canonical_pair, + load_parameters, + lookup_ion_lj_from_frcmod, + match_dihedral_template, + match_improper, + parse_amber_frcmod, +) + +# Non-element letters first, for the same reason as outputparm._MAPLE_TYPE_LETTERS: +# a donor typed "Y1" reads as yttrium to anything that guesses the element from +# the type name rather than from the addAtomTypes table this module writes. +_LOCAL_TYPE_LETTERS = ("Z", "J", "L", "Q", "R", "T", "X", "E", "Y", "U", "V", "I", "K", "N", "P", "S", "W", "B") +_TYPE_DIGITS = "123456789ABCDEF0" +_WATER_REFERENCE_TYPES = {"O": "OW", "H": "HW"} + + +# --------------------------------------------------------------------------- +# Records and Paths +# --------------------------------------------------------------------------- + + +@dataclass(frozen=True) +class MetalArtifacts: + files: dict[str, str] + resp_files: dict[str, str] + mol2_files: dict[str, str] = field(default_factory=dict) + cofactor_frcmods: list[str] = field(default_factory=list) + cofactor_frcmod_by_residue: dict[tuple[str, int, str], str] = field(default_factory=dict) + tleap_lines: list[str] = field(default_factory=list) + + +@dataclass(frozen=True) +class MetalAtomTypeRow: + residue: str + atom_name: str + element: str + old_type: str + new_type: str + charge: float + + +@dataclass(frozen=True) +class MetalSiteTyping: + atom_type_rows: list[MetalAtomTypeRow] + mol2_atom_types: dict[int, str] + atom_type_overrides: dict[int, str] + old_type_by_index: dict[int, str] + renamed_atom_indices: set[int] + ion_frcmods: list[str] + residue_names: dict[tuple[str, int, str], str] = field(default_factory=dict) + mol2_files: dict[str, str] = field(default_factory=dict) + cofactor_frcmods: list[str] = field(default_factory=list) + cofactor_frcmod_by_residue: dict[tuple[str, int, str], str] = field(default_factory=dict) + tleap_lines: list[str] = field(default_factory=list) + metal_formal_charge: int | None = None + metal_fitted_charge: float | None = None + watm: str = "opc" + ionm: str = "12_6" + prom: str = "ff14SB" + + +def _output_paths(output: str) -> dict[str, str]: + output_dir = parmfit_output_dir(output) + base_name = os.path.splitext(os.path.basename(output))[0] + base = os.path.join(output_dir, base_name) + return { + "large_raw_pdb": f"{base}_metal_large_raw.pdb", + "large_opt_pdb": f"{base}_metal_large_opt.pdb", + "site_pdb": f"{base}_metal_site_opt.pdb", + "mol2": f"{base}_metal_site.mol2", + "site_mol2": f"{base}_metal_site.mol2", + "frcmod": f"{base}_metal.frcmod", + "tleap_pdb": f"{base}_metal_tleap.pdb", + "tleap_input": f"{base}_metal_tleap.in", + } + + +def plan_metal_artifacts( + output: str, + *, + gaussian_input: str = "", + resp_files: dict[str, str] | None = None, +) -> MetalArtifacts: + paths = _output_paths(output) + return MetalArtifacts( + files={ + "large_raw_pdb": paths["large_raw_pdb"], + "large_opt_pdb": paths["large_opt_pdb"], + "site_pdb": paths["site_pdb"], + "gaussian_input": gaussian_input, + "mol2": paths["mol2"], + "site_mol2": paths["site_mol2"], + "frcmod": paths["frcmod"], + "tleap_pdb": paths["tleap_pdb"], + "tleap_input": paths["tleap_input"], + }, + resp_files=dict(resp_files or {}), + ) + + +# --------------------------------------------------------------------------- +# Shared Atom Views +# --------------------------------------------------------------------------- + + +def _atom_context( + model: dict, +) -> tuple[ + list[tuple[dict, dict]], + dict[tuple[str, int, str], list[tuple[int, dict]]], + dict[tuple[tuple[str, int, str], str], int], + dict[int, dict], +]: + flattened = flatten_model_atoms(model) + entries_by_residue: dict[tuple[str, int, str], list[tuple[int, dict]]] = defaultdict(list) + index_by_residue_atom: dict[tuple[tuple[str, int, str], str], int] = {} + residue_by_index: dict[int, dict] = {} + for atom_index, (residue, atom) in enumerate(flattened, start=1): + residue_key = get_resid_key(residue) + entries_by_residue[residue_key].append((atom_index, atom)) + index_by_residue_atom[(residue_key, atom["name"])] = atom_index + residue_by_index[atom_index] = residue + return flattened, dict(entries_by_residue), index_by_residue_atom, residue_by_index + + +# --------------------------------------------------------------------------- +# Typing and Rename +# --------------------------------------------------------------------------- + + +def _allocate_local_type( + used_types: set[str], + prefixes: tuple[str, ...], + start_index: int, +) -> tuple[str, int]: + index = start_index + total = len(prefixes) * len(_TYPE_DIGITS) + while index < total: + prefix = prefixes[index // len(_TYPE_DIGITS)] + digit = _TYPE_DIGITS[index % len(_TYPE_DIGITS)] + candidate = f"{prefix}{digit}" + index += 1 + if candidate not in used_types: + used_types.add(candidate) + return candidate, index + raise ValueError("MetalAA local atom-type export ran out of unique two-character atom types.") + + +def _build_residue_adjacency(residue: dict) -> tuple[dict[str, dict], dict[str, set[str]]]: + atoms = sorted(residue["atoms"], key=lambda atom: atom["serial"]) + name_to_atom = {atom["name"]: atom for atom in atoms} + adjacency = {atom["name"]: set() for atom in atoms} + for left, right in infer_bond_pairs({"residues": [residue]}): + left_name = atoms[left - 1]["name"] + right_name = atoms[right - 1]["name"] + adjacency[left_name].add(right_name) + adjacency[right_name].add(left_name) + return name_to_atom, adjacency + + +def _protein_reference_category(residue: dict) -> str | None: + if residue.get("_prev_peptide_key") is None and residue.get("_next_peptide_key") is not None: + return "nterm" + if residue.get("_next_peptide_key") is None and residue.get("_prev_peptide_key") is not None: + return "cterm" + if residue.get("_prev_peptide_key") is not None and residue.get("_next_peptide_key") is not None: + return "internal" + return "internal" + + +def _histidine_reference_names(residue: dict, adjacency: dict[str, set[str]], name_to_atom: dict[str, dict]) -> list[str]: + protonated_nd1 = any(name_to_atom[neighbor]["element"] == "H" for neighbor in adjacency.get("ND1", ())) + protonated_ne2 = any(name_to_atom[neighbor]["element"] == "H" for neighbor in adjacency.get("NE2", ())) + ordered: list[str] = [] + if protonated_nd1 and protonated_ne2: + ordered.append("HIP") + elif protonated_nd1: + ordered.append("HID") + elif protonated_ne2: + ordered.append("HIE") + for candidate in ("HID", "HIE", "HIP"): + if candidate not in ordered: + ordered.append(candidate) + return ordered + + +def _reference_residue_names(residue: dict, adjacency: dict[str, set[str]], name_to_atom: dict[str, dict]) -> list[str]: + resname = residue["resname"].upper() + if resname == "HIS": + return _histidine_reference_names(residue, adjacency, name_to_atom) + return [resname] + + +def _hydrogen_reference_candidates(heavy_name: str) -> list[str]: + if heavy_name == "N": + return ["H", "HN", "H1", "H2", "H3"] + if heavy_name == "CA": + return ["HA", "HA1", "HA2", "HA3"] + if heavy_name in {"C", "O", "OXT"}: + return [] + + suffix = heavy_name[1:] + stripped_suffix = suffix.rstrip("123456789") + candidates = [f"H{suffix}", f"H{suffix}1", f"H{suffix}2", f"H{suffix}3"] + if stripped_suffix and stripped_suffix != suffix: + candidates.extend([f"H{stripped_suffix}", f"H{stripped_suffix}1", f"H{stripped_suffix}2", f"H{stripped_suffix}3"]) + deduped: list[str] = [] + for candidate in candidates: + if candidate not in deduped: + deduped.append(candidate) + return deduped + + +def _lookup_reference_entry( + residue: dict, + atom: dict, + *, + name_to_atom: dict[str, dict], + adjacency: dict[str, set[str]], + prom: str, +) -> tuple[str, float] | None: + resname = residue["resname"].upper() + if resname == "ACE": + return lookup_standard_residue_entry(resname="ACE", atom_name=atom["name"], category="nterm", prom=prom) + if resname == "NME": + return lookup_standard_residue_entry(resname="NME", atom_name=atom["name"], category="cterm", prom=prom) + if resname == "GLY" and residue.get("kind") != "protein": + return lookup_standard_residue_entry(resname="GLY", atom_name=atom["name"], category="internal", prom=prom) + + if residue.get("kind") != "protein": + return lookup_standard_atom_entry(residue, atom, prom=prom) + + category = _protein_reference_category(residue) + if category is None: + return None + + residue_names = _reference_residue_names(residue, adjacency, name_to_atom) + for residue_name in residue_names: + entry = lookup_standard_residue_entry( + resname=residue_name, + atom_name=atom["name"], + category=category, + prom=prom, + ) + if entry is not None: + return entry + if atom["element"] != "H": + continue + heavy_neighbors = [ + neighbor + for neighbor in adjacency.get(atom["name"], ()) + if name_to_atom[neighbor]["element"] != "H" + ] + if not heavy_neighbors: + continue + ordered_neighbors = sorted( + heavy_neighbors, + key=lambda neighbor: float(np.linalg.norm(atom["xyz"] - name_to_atom[neighbor]["xyz"])), + ) + for neighbor in ordered_neighbors: + for candidate_name in _hydrogen_reference_candidates(neighbor): + entry = lookup_standard_residue_entry( + resname=residue_name, + atom_name=candidate_name, + category=category, + prom=prom, + ) + if entry is not None: + return entry + return None + + +def _resolve_old_type(residue: dict, atom: dict, *, watm: str, prom: str) -> str: + explicit = str(atom.get("atom_type") or atom.get("amber_type") or "").strip() + if explicit: + return explicit + + name_to_atom, adjacency = _build_residue_adjacency(residue) + entry = _lookup_reference_entry(residue, atom, name_to_atom=name_to_atom, adjacency=adjacency, prom=prom) + if entry is not None and entry[0].strip(): + return entry[0].strip() + + if residue.get("kind") == "water": + water_type = _WATER_REFERENCE_TYPES.get(atom["element"].upper()) + if water_type is not None: + return water_type + if residue.get("kind") == "ion": + return atom["element"].upper() + + raise ValueError( + f"Could not determine a valid Amber/GAFF atom type for {get_resid_label(residue)}:{atom['name']}." + ) + + +def _canonical_export_resname(residue: dict) -> str: + if residue.get("kind") == "ion": + return residue["atoms"][0]["element"].upper() + if residue.get("kind") == "protein" and residue["resname"].upper() == "HIS": + name_to_atom, adjacency = _build_residue_adjacency(residue) + return _histidine_reference_names(residue, adjacency, name_to_atom)[0] + return residue["resname"].upper() + + +def _export_residue_code(residue: dict, counter: int) -> str: + base = _canonical_export_resname(residue) + if residue.get("kind") == "ion": + return f"{base[:2]}{counter}" + if len(base) >= 3: + return f"{base[0]}{base[2]}{counter}" + return f"{base}{counter}" + + +def _export_residue_names( + site_model: dict, + selected_names_by_key: dict[tuple[str, int, str], set[str]], +) -> dict[tuple[str, int, str], str]: + counters: dict[str, int] = {} + names: dict[tuple[str, int, str], str] = {} + for residue in sorted(site_model["residues"], key=residue_sort_key): + residue_key = get_resid_key(residue) + if residue_key not in selected_names_by_key: + continue + base = _canonical_export_resname(residue) + counters[base] = counters.get(base, 0) + 1 + names[residue_key] = _export_residue_code(residue, counters[base]) + return names + + +def _build_site_typing( + site_model: dict, + *, + watm: str, + ionm: str, + prom: str = "ff14SB", + cofactor_frcmods: list[str] | None = None, + cofactor_frcmod_by_residue: dict[tuple[str, int, str], str] | None = None, +) -> MetalSiteTyping: + flattened = flatten_model_atoms(site_model) + donor_atoms = {key: set(names) for key, names in site_model.get("donor_atoms", {}).items()} + + atom_type_rows: list[MetalAtomTypeRow] = [] + mol2_atom_types: dict[int, str] = {} + atom_type_overrides: dict[int, str] = {} + old_type_by_index: dict[int, str] = {} + renamed_atom_indices: set[int] = set() + ion_frcmods: list[str] = [] + seen_ion_frcmods: set[str] = set() + used_types: set[str] = set() + + selected_names_by_key: dict[tuple[str, int, str], set[str]] = {} + for residue in site_model["residues"]: + residue_key = get_resid_key(residue) + if residue.get("kind") == "ion": + selected_names_by_key[residue_key] = {atom["name"] for atom in residue["atoms"]} + continue + donor_names = donor_atoms.get(residue_key) + if donor_names: + selected_names_by_key[residue_key] = {name for name in donor_names} + residue_names = _export_residue_names(site_model, selected_names_by_key) + + metal_index = 0 + site_index = 0 + metal_formal_charge: int | None = None + metal_fitted_charge = 0.0 + for atom_index, (residue, atom) in enumerate(flattened, start=1): + old_type = _resolve_old_type(residue, atom, watm=watm, prom=prom) + old_type_by_index[atom_index] = old_type + mol2_atom_types[atom_index] = old_type + used_types.add(old_type) + residue_key = get_resid_key(residue) + selected_names = selected_names_by_key.get(residue_key) + if not selected_names or atom["name"] not in selected_names: + continue + + renamed_atom_indices.add(atom_index) + if residue.get("kind") == "ion": + new_type, metal_index = _allocate_local_type(used_types, ("M",), metal_index) + frcmod_name = infer_ion_frcmod_name(watm=watm, ionm=ionm, residue=residue) + if "formal_charge" in residue: + metal_formal_charge = int(residue["formal_charge"]) + metal_fitted_charge += float(atom.get("charge", 0.0)) + if frcmod_name not in seen_ion_frcmods: + seen_ion_frcmods.add(frcmod_name) + ion_frcmods.append(frcmod_name) + else: + new_type, site_index = _allocate_local_type(used_types, _LOCAL_TYPE_LETTERS, site_index) + + mol2_atom_types[atom_index] = new_type + atom_type_overrides[atom_index] = new_type + atom_type_rows.append( + MetalAtomTypeRow( + residue=get_resid_label(residue), + atom_name=atom["name"], + element=atom["element"], + old_type=old_type, + new_type=new_type, + charge=float(atom.get("charge", 0.0)), + ) + ) + + return MetalSiteTyping( + atom_type_rows=atom_type_rows, + mol2_atom_types=mol2_atom_types, + atom_type_overrides=atom_type_overrides, + old_type_by_index=old_type_by_index, + renamed_atom_indices=renamed_atom_indices, + ion_frcmods=ion_frcmods, + residue_names=residue_names, + metal_formal_charge=metal_formal_charge, + metal_fitted_charge=metal_fitted_charge if metal_index else None, + watm=watm, + ionm=ionm, + prom=prom, + cofactor_frcmods=list(cofactor_frcmods or []), + cofactor_frcmod_by_residue=dict(cofactor_frcmod_by_residue or {}), + ) + + +# --------------------------------------------------------------------------- +# Bond Graph +# --------------------------------------------------------------------------- + + +def _metal_atom_indices(flattened: list[tuple[dict, dict]]) -> set[int]: + return { + atom_index + for atom_index, (residue, _atom) in enumerate(flattened, start=1) + if residue.get("kind") == "ion" + } + + +def _single_atom_residue_atom(residue: dict, *, label: str) -> dict: + if len(residue.get("atoms", [])) != 1: + raise ValueError(f"{label} must be a single-atom residue.") + return residue["atoms"][0] + + +def _donor_metal_pairs( + site_model: dict, + index_by_residue_atom: dict[tuple[tuple[str, int, str], str], int], +) -> set[tuple[int, int]]: + residues = _residue_by_key(site_model) + target_key = site_model.get("target_key") + metal_residue = residues.get(target_key) + if metal_residue is None: + return set() + metal_atom = _single_atom_residue_atom(metal_residue, label="MetalAA target metal residue") + metal_index = index_by_residue_atom[(target_key, metal_atom["name"])] + pairs: set[tuple[int, int]] = set() + for donor_key, atom_names in site_model.get("donor_atoms", {}).items(): + for atom_name in atom_names: + donor_index = index_by_residue_atom.get((donor_key, atom_name)) + if donor_index is None: + continue + pairs.add(tuple(sorted((donor_index, metal_index)))) + return pairs + + +def _bond_pairs_from_names( + name_pairs, + index_by_name: dict[str, int], + *, + label: str, +) -> list[tuple[int, int]]: + if not name_pairs: + return [] + pairs: set[tuple[int, int]] = set() + for left_name, right_name in name_pairs: + try: + left_index = index_by_name[left_name] + right_index = index_by_name[right_name] + except KeyError as exc: + raise ValueError(f"{label} cfmol2 bond references unknown atom {exc.args[0]!r}.") from exc + pairs.add(tuple(sorted((left_index, right_index)))) + return sorted(pairs) + + +def _export_bond_pairs(site_model: dict) -> list[tuple[int, int]]: + flattened, entries_by_residue, index_by_residue_atom, _ = _atom_context(site_model) + metal_indices = _metal_atom_indices(flattened) + donor_pairs = _donor_metal_pairs(site_model, index_by_residue_atom) + pairs: set[tuple[int, int]] = set() + typed_cofactor_atom_indices: set[int] = set() + for residue in site_model["residues"]: + if residue.get("_cfmol2_bond_name_pairs"): + residue_key = get_resid_key(residue) + index_by_name = {atom["name"]: atom_index for atom_index, atom in entries_by_residue[residue_key]} + typed_cofactor_atom_indices.update(atom_index for atom_index, _atom in entries_by_residue[residue_key]) + pairs.update( + _bond_pairs_from_names( + residue["_cfmol2_bond_name_pairs"], + index_by_name, + label=get_resid_label(residue), + ) + ) + + for left, right in infer_bond_pairs(site_model, source_structure=site_model): + pair = tuple(sorted((left, right))) + if typed_cofactor_atom_indices.intersection(pair): + continue + if metal_indices.intersection(pair): + if pair in donor_pairs: + pairs.add(pair) + continue + pairs.add(pair) + pairs.update(donor_pairs) + return sorted(pairs) + + +def _adjacency_from_pairs(pairs: list[tuple[int, int]]) -> dict[int, set[int]]: + adjacency: dict[int, set[int]] = defaultdict(set) + for left, right in pairs: + adjacency[left].add(right) + adjacency[right].add(left) + return adjacency + + +def _enumerate_angles_from_pairs(pairs: list[tuple[int, int]]) -> list[tuple[int, int, int]]: + angles: list[tuple[int, int, int]] = [] + adjacency = _adjacency_from_pairs(pairs) + for center, neighbors in sorted(adjacency.items()): + for left, right in combinations(sorted(neighbors), 2): + angles.append((left, center, right)) + return angles + + +def _enumerate_dihedrals_from_pairs(pairs: list[tuple[int, int]]) -> list[tuple[int, int, int, int]]: + adjacency = _adjacency_from_pairs(pairs) + seen: set[tuple[int, int, int, int]] = set() + dihedrals: list[tuple[int, int, int, int]] = [] + for center_left in sorted(adjacency): + for center_right in sorted(adjacency[center_left]): + if center_left >= center_right: + continue + for outer_left in sorted(adjacency[center_left] - {center_right}): + for outer_right in sorted(adjacency[center_right] - {center_left}): + if len({outer_left, center_left, center_right, outer_right}) != 4: + continue + path = (outer_left, center_left, center_right, outer_right) + reverse = tuple(reversed(path)) + canonical = path if path <= reverse else reverse + if canonical in seen: + continue + seen.add(canonical) + dihedrals.append(path) + return dihedrals + + +def _enumerate_impropers_from_pairs(pairs: list[tuple[int, int]]) -> list[tuple[int, int, int, int]]: + adjacency = _adjacency_from_pairs(pairs) + impropers: list[tuple[int, int, int, int]] = [] + for center, neighbors in sorted(adjacency.items()): + if len(neighbors) < 3: + continue + for trio in combinations(sorted(neighbors), 3): + impropers.append((trio[0], trio[1], center, trio[2])) + return impropers + + +# --------------------------------------------------------------------------- +# FRCMOD Merge and Remap +# --------------------------------------------------------------------------- + + +def _has_renamed(atom_indices: tuple[int, ...], site_typing: MetalSiteTyping) -> bool: + return any(atom_index in site_typing.renamed_atom_indices for atom_index in atom_indices) + + +def _resolved_types(atom_indices: tuple[int, ...], site_typing: MetalSiteTyping) -> tuple[str, ...]: + return tuple(site_typing.atom_type_overrides.get(atom_index, site_typing.old_type_by_index[atom_index]) for atom_index in atom_indices) + + +def _old_types(atom_indices: tuple[int, ...], site_typing: MetalSiteTyping) -> tuple[str, ...]: + return tuple(site_typing.old_type_by_index[atom_index] for atom_index in atom_indices) + + +def _is_metal_related(atom_indices: tuple[int, ...], metal_indices: set[int]) -> bool: + return bool(metal_indices.intersection(atom_indices)) + + +def _has_renamed_nonprotein_atom( + atom_indices: tuple[int, ...], + flattened: list[tuple[dict, dict]], + site_typing: MetalSiteTyping, +) -> bool: + return any( + atom_index in site_typing.renamed_atom_indices + and flattened[atom_index - 1][0].get("kind") in {"ligand", "cofactor"} + for atom_index in atom_indices + ) + + +def _improper_reference_source( + atom_indices: tuple[int, int, int, int], + flattened: list[tuple[dict, dict]], +) -> str | None: + residues = [flattened[atom_index - 1][0] for atom_index in atom_indices] + if len({get_resid_key(residue) for residue in residues}) != 1: + return None + kind = residues[0].get("kind") + if kind == "protein": + return "protein" + if kind in {"cofactor", "ligand"}: + return "cofactor" + return None + + +def _bond_term_lookup(bond_terms) -> dict[tuple[int, int], tuple[float, float]]: + lookup: dict[tuple[int, int], tuple[float, float]] = {} + for bond in bond_terms: + if bond.kBond is None or bond.rEq is None: + continue + lookup[tuple(sorted(bond.atoms))] = (float(bond.kBond), float(bond.rEq)) + return lookup + + +def _angle_term_lookup(angle_terms) -> dict[tuple[int, int, int], tuple[float, float]]: + lookup: dict[tuple[int, int, int], tuple[float, float]] = {} + for angle in angle_terms: + if angle.kTheta is None or angle.thetaEq is None: + continue + theta_deg = float(np.degrees(angle.thetaEq)) + lookup[angle.atoms] = (float(angle.kTheta), theta_deg) + lookup[(angle.atoms[2], angle.atoms[1], angle.atoms[0])] = (float(angle.kTheta), theta_deg) + return lookup + + +def _format_bond_line(atom_types: tuple[str, str], params: tuple[float, float]) -> str: + return f"{'-'.join(atom_types):<11s} {params[0]:10.4f} {params[1]:10.4f}\n" + + +def _format_mass_line(atom_type: str, mass: float) -> str: + return f"{atom_type:<2s} {mass:10.4f}\n" + + +def _format_angle_line(atom_types: tuple[str, str, str], params: tuple[float, float]) -> str: + return f"{'-'.join(atom_types):<11s} {params[0]:10.4f} {params[1]:10.4f}\n" + + +def _format_dihedral_line(atom_types: tuple[str, str, str, str], term: TorsionParameter) -> str: + return ( + f"{'-'.join(atom_types):<11s} " + f"{1:4d} {term.amplitude:10.4f} {term.phase_deg:10.4f} {term.periodicity:10.4f}\n" + ) + + +def _format_improper_line(atom_types: tuple[str, str, str, str], term: TorsionParameter) -> str: + return ( + f"{'-'.join(atom_types):<11s} " + f"{term.amplitude:10.4f} {term.phase_deg:10.4f} {term.periodicity:10.4f}\n" + ) + + +def _format_nonbond_line(atom_type: str, params: tuple[float, float]) -> str: + return f"{atom_type:<2s} {params[0]:10.4f} {params[1]:12.8f}\n" + + +def _canonical_torsion_key(atom_types: tuple[str, str, str, str]) -> tuple[str, str, str, str]: + reverse = tuple(reversed(atom_types)) + return atom_types if atom_types <= reverse else reverse + + +def _has_wildcard(atom_types: tuple[str, ...]) -> bool: + return any(atom_type == "X" for atom_type in atom_types) + + +def _remap_dihedral_template( + template: tuple[str, str, str, str], + *, + old_types: tuple[str, str, str, str], + resolved_types: tuple[str, str, str, str], + reversed_match: bool, +) -> tuple[str, str, str, str]: + aligned_old = tuple(reversed(old_types)) if reversed_match else old_types + aligned_resolved = tuple(reversed(resolved_types)) if reversed_match else resolved_types + remapped: list[str] = [] + for template_type, old_type, resolved_type in zip(template, aligned_old, aligned_resolved): + if template_type == "X": + remapped.append("X") + elif template_type == old_type: + remapped.append(resolved_type) + else: + remapped.append(template_type) + return remapped[0], remapped[1], remapped[2], remapped[3] + + +def _zero_torsion() -> TorsionParameter: + return TorsionParameter(amplitude=0.0, phase_deg=0.0, periodicity=3.0) + + +def _parameter_missing(term_name: str, atom_types: tuple[str, ...]) -> ValueError: + joined = "-".join(atom_types) + return ValueError(f"Could not find inherited Amber {term_name} parameters for renamed MetalAA term {joined}.") + + +def _ion_lookup_by_index( + flattened: list[tuple[dict, dict]], + site_typing: MetalSiteTyping, +) -> dict[int, tuple[str, float, tuple[float, float]]]: + lookup: dict[int, tuple[str, float, tuple[float, float]]] = {} + for atom_index, (residue, _atom) in enumerate(flattened, start=1): + if residue.get("kind") != "ion" or atom_index not in site_typing.renamed_atom_indices: + continue + frcmod_name, _amber_type, mass, nonbond = lookup_ion_lj_from_frcmod( + watm=site_typing.watm, + ionm=site_typing.ionm, + residue=residue, + ) + lookup[atom_index] = (frcmod_name, mass, nonbond) + return lookup + + +def _copy_parameter_db(db: AmberParameterDB) -> AmberParameterDB: + return AmberParameterDB( + mass=dict(db.mass), + bond=dict(db.bond), + angle=dict(db.angle), + dihedral={key: list(terms) for key, terms in db.dihedral.items()}, + improper={key: list(terms) for key, terms in db.improper.items()}, + nonbond=dict(db.nonbond), + ) + + +def _merge_parameter_db(into: AmberParameterDB, other: AmberParameterDB) -> AmberParameterDB: + into.mass.update(other.mass) + into.bond.update(other.bond) + into.angle.update(other.angle) + for key, terms in other.dihedral.items(): + into.dihedral[key] = list(terms) + for key, terms in other.improper.items(): + into.improper[key] = list(terms) + into.nonbond.update(other.nonbond) + return into + + +def _load_cofactor_parameters(cofactor_frcmods: list[str]) -> AmberParameterDB: + params = AmberParameterDB() + for frcmod in cofactor_frcmods: + _merge_parameter_db(params, parse_amber_frcmod(Path(frcmod))) + return params + + +def _load_cofactor_parameters_by_residue( + cofactor_frcmod_by_residue: dict[tuple[str, int, str], str], +) -> dict[tuple[str, int, str], AmberParameterDB]: + return { + residue_key: parse_amber_frcmod(Path(frcmod)) + for residue_key, frcmod in cofactor_frcmod_by_residue.items() + } + + +def _default_cofactor_frcmod_by_residue(site_model: dict, cofactor_frcmods: list[str]) -> dict[tuple[str, int, str], str]: + if len(cofactor_frcmods) != 1: + return {} + frcmod = cofactor_frcmods[0] + return { + get_resid_key(residue): frcmod + for residue in site_model["residues"] + if residue.get("kind") in {"cofactor", "ligand"} + } + + +def _same_residue_reference_params( + atom_indices: tuple[int, ...], + flattened: list[tuple[dict, dict]], + *, + protein_params: AmberParameterDB, + cofactor_params_by_residue: dict[tuple[str, int, str], AmberParameterDB], +) -> AmberParameterDB | None: + residues = [flattened[atom_index - 1][0] for atom_index in atom_indices] + residue_keys = {get_resid_key(residue) for residue in residues} + if len(residue_keys) != 1: + return None + residue = residues[0] + kind = residue.get("kind") + if kind == "protein": + return protein_params + if kind in {"cofactor", "ligand"}: + return cofactor_params_by_residue.get(get_resid_key(residue)) + return None + + +def _match_dihedral_with_wildcard_preference( + atom_types: tuple[str, str, str, str], + reference_params: AmberParameterDB, +) -> tuple[tuple[str, str, str, str], list[TorsionParameter], bool] | None: + wildcard_templates = { + template: terms + for template, terms in reference_params.dihedral.items() + if _has_wildcard(template) + } + wildcard_match = match_dihedral_template(atom_types, wildcard_templates) + return wildcard_match or match_dihedral_template(atom_types, reference_params.dihedral) + + +def _write_frcmod(path: str, site_model: dict, bond_terms, angle_terms, site_typing: MetalSiteTyping) -> None: + flattened = flatten_model_atoms(site_model) + cofactor_params = _load_cofactor_parameters(site_typing.cofactor_frcmods) + cofactor_params_by_residue = _load_cofactor_parameters_by_residue( + site_typing.cofactor_frcmod_by_residue + or _default_cofactor_frcmod_by_residue(site_model, site_typing.cofactor_frcmods) + ) + system_reference_params = _copy_parameter_db(load_parameters(site_typing.prom, site_typing.watm)) + protein_params = load_parameters(site_typing.prom) + _merge_parameter_db(system_reference_params, cofactor_params) + metal_indices = _metal_atom_indices(flattened) + ion_lookup = _ion_lookup_by_index(flattened, site_typing) + export_pairs = _export_bond_pairs(site_model) + bond_lookup = _bond_term_lookup(bond_terms) + angle_lookup = _angle_term_lookup(angle_terms) + + # MASS / NONBON for renamed and ion types. + mass_lines: list[str] = [] + seen_mass_types: set[str] = set() + for atom_index in sorted(site_typing.atom_type_overrides): + atom_type = site_typing.atom_type_overrides[atom_index] + if atom_type in seen_mass_types: + continue + seen_mass_types.add(atom_type) + if atom_index in ion_lookup: + mass = ion_lookup[atom_index][1] + else: + old_type = site_typing.old_type_by_index[atom_index] + reference_params = _same_residue_reference_params( + (atom_index,), + flattened, + protein_params=protein_params, + cofactor_params_by_residue=cofactor_params_by_residue, + ) + mass = (reference_params.mass.get(old_type) if reference_params is not None else None) or system_reference_params.mass.get(old_type) + if mass is None: + raise _parameter_missing("MASS", (old_type,)) + mass_lines.append(_format_mass_line(atom_type, mass)) + + # BOND / ANGLE: fitted metal terms first, inherited same-residue terms otherwise. + bond_lines: list[str] = [] + seen_bonds: set[tuple[str, str]] = set() + for pair in export_pairs: + atoms = tuple(pair) + if not _has_renamed(atoms, site_typing): + continue + atom_types = _resolved_types(atoms, site_typing) + key = canonical_pair(atom_types) + if key in seen_bonds: + continue + if _is_metal_related(atoms, metal_indices): + fitted = bond_lookup.get(tuple(sorted(atoms))) + if fitted is None: + raise ValueError( + "Missing fitted MetalAA BOND parameters for selected metal term " + f"{'-'.join(atom_types)}." + ) + bond_lines.append(_format_bond_line(atom_types, fitted)) + else: + old_key = canonical_pair(_old_types(atoms, site_typing)) + reference_params = _same_residue_reference_params( + atoms, + flattened, + protein_params=protein_params, + cofactor_params_by_residue=cofactor_params_by_residue, + ) + inherited = reference_params.bond.get(old_key) if reference_params is not None else None + if inherited is None: + continue + bond_lines.append(_format_bond_line(atom_types, inherited)) + seen_bonds.add(key) + + angle_lines: list[str] = [] + seen_angles: set[tuple[str, str, str]] = set() + for angle in _enumerate_angles_from_pairs(export_pairs): + if not _has_renamed(angle, site_typing): + continue + atom_types = _resolved_types(angle, site_typing) + key = canonical_angle(atom_types) + if key in seen_angles: + continue + if _is_metal_related(angle, metal_indices): + fitted = angle_lookup.get(angle) + if fitted is None: + raise ValueError( + "Missing fitted MetalAA ANGLE parameters for selected metal term " + f"{'-'.join(atom_types)}." + ) + angle_lines.append(_format_angle_line(atom_types, fitted)) + else: + old_key = canonical_angle(_old_types(angle, site_typing)) + reference_params = _same_residue_reference_params( + angle, + flattened, + protein_params=protein_params, + cofactor_params_by_residue=cofactor_params_by_residue, + ) + inherited = reference_params.angle.get(old_key) if reference_params is not None else None + if inherited is None: + continue + angle_lines.append(_format_angle_line(atom_types, inherited)) + seen_angles.add(key) + + # DIHE: metal zero torsion or wildcard-aware inherited torsion. + dihedral_lines: list[str] = [] + seen_dihedrals: set[tuple[str, str, str, str]] = set() + for dihedral in _enumerate_dihedrals_from_pairs(export_pairs): + if not _has_renamed(dihedral, site_typing): + continue + old_types = _old_types(dihedral, site_typing) + resolved_types = _resolved_types(dihedral, site_typing) + if _is_metal_related(dihedral, metal_indices): + atom_types = resolved_types + terms = [_zero_torsion()] + else: + reference_params = _same_residue_reference_params( + dihedral, + flattened, + protein_params=protein_params, + cofactor_params_by_residue=cofactor_params_by_residue, + ) + if reference_params is None: + continue + matched = _match_dihedral_with_wildcard_preference(old_types, reference_params) + if matched is not None: + template, terms, reversed_match = matched + else: + if _has_renamed_nonprotein_atom(dihedral, flattened, site_typing): + raise _parameter_missing("DIHE", resolved_types) + atom_types = resolved_types + terms = [_zero_torsion()] + template = None + reversed_match = False + if template is not None: + atom_types = _remap_dihedral_template( + template, + old_types=old_types, + resolved_types=resolved_types, + reversed_match=reversed_match, + ) + if not terms and _has_renamed_nonprotein_atom(dihedral, flattened, site_typing): + raise _parameter_missing("DIHE", atom_types) + if not terms: + terms = [_zero_torsion()] + key = _canonical_torsion_key(atom_types) + if key in seen_dihedrals: + continue + for term in terms: + dihedral_lines.append(_format_dihedral_line(atom_types, term)) + seen_dihedrals.add(key) + + # IMPROPER: inherited reference only, no fallback creation. + improper_lines: list[str] = [] + seen_impropers: set[tuple[str, str, str, str]] = set() + for improper in _enumerate_impropers_from_pairs(export_pairs): + if not _has_renamed(improper, site_typing) or _is_metal_related(improper, metal_indices): + continue + atom_types = _resolved_types(improper, site_typing) + if atom_types in seen_impropers: + continue + source = _improper_reference_source(improper, flattened) + if source is None: + continue + reference_params = _same_residue_reference_params( + improper, + flattened, + protein_params=protein_params, + cofactor_params_by_residue=cofactor_params_by_residue, + ) + if reference_params is None: + continue + reference_improper = reference_params.improper + terms = match_improper(_old_types(improper, site_typing), reference_improper) + if not terms: + continue + for term in terms: + improper_lines.append(_format_improper_line(atom_types, term)) + seen_impropers.add(atom_types) + + nonbond_lines: list[str] = [] + seen_nonbond: set[str] = set() + for atom_index in sorted(site_typing.atom_type_overrides): + atom_type = site_typing.atom_type_overrides[atom_index] + if atom_type in seen_nonbond: + continue + if atom_index in ion_lookup: + nonbond = ion_lookup[atom_index][2] + else: + old_type = site_typing.old_type_by_index[atom_index] + reference_params = _same_residue_reference_params( + (atom_index,), + flattened, + protein_params=protein_params, + cofactor_params_by_residue=cofactor_params_by_residue, + ) + nonbond = ( + reference_params.nonbond.get(old_type) if reference_params is not None else None + ) or system_reference_params.nonbond.get(old_type) + if nonbond is None: + raise _parameter_missing("NONBON", (old_type,)) + nonbond_lines.append(_format_nonbond_line(atom_type, nonbond)) + seen_nonbond.add(atom_type) + + # Base cofactor frcmod terms are included after renamed local terms are reserved. + base_mass_lines = [ + _format_mass_line(atom_type, mass) + for atom_type, mass in sorted(cofactor_params.mass.items()) + if atom_type not in seen_mass_types + ] + base_bond_lines = [ + _format_bond_line(atom_types, params) + for atom_types, params in sorted(cofactor_params.bond.items()) + if atom_types not in seen_bonds + ] + base_angle_lines = [ + _format_angle_line(atom_types, params) + for atom_types, params in sorted(cofactor_params.angle.items()) + if atom_types not in seen_angles + ] + base_dihedral_lines: list[str] = [] + for atom_types, terms in sorted(cofactor_params.dihedral.items()): + if _canonical_torsion_key(atom_types) in seen_dihedrals: + continue + for term in terms: + base_dihedral_lines.append(_format_dihedral_line(atom_types, term)) + base_improper_lines: list[str] = [] + for atom_types, terms in sorted(cofactor_params.improper.items()): + if atom_types in seen_impropers: + continue + for term in terms: + base_improper_lines.append(_format_improper_line(atom_types, term)) + base_nonbond_lines = [ + _format_nonbond_line(atom_type, params) + for atom_type, params in sorted(cofactor_params.nonbond.items()) + if atom_type not in seen_nonbond + ] + + with open(path, "w", encoding="utf-8") as handle: + handle.write("REMARK MAPLE MetalAA generated metal-site frcmod\n\n") + handle.write("MASS\n") + handle.writelines(base_mass_lines) + handle.writelines(mass_lines) + handle.write("\nBOND\n") + handle.writelines(base_bond_lines) + handle.writelines(bond_lines) + handle.write("\nANGLE\n") + handle.writelines(base_angle_lines) + handle.writelines(angle_lines) + handle.write("\nDIHE\n") + handle.writelines(base_dihedral_lines) + handle.writelines(dihedral_lines) + handle.write("\nIMPROPER\n") + handle.writelines(base_improper_lines) + handle.writelines(improper_lines) + handle.write("\nNONBON\n") + handle.writelines(base_nonbond_lines) + handle.writelines(nonbond_lines) + + +# --------------------------------------------------------------------------- +# Site Export Files +# --------------------------------------------------------------------------- + + +def _export_atom_name(residue: dict, atom: dict) -> str: + return atom["name"] + + +def _copy_residue_for_export(residue: dict, resname: str) -> dict: + copied = copy_residue(residue, resname=resname) + for atom in copied["atoms"]: + atom["name"] = _export_atom_name(copied, atom) + return copied + + +def _write_tleap_pdb(path: str, structure: dict, site_typing: MetalSiteTyping) -> dict[tuple[str, int, str], int]: + model = copy_structure_subset(structure, structure["residues"]) + resid_by_key: dict[tuple[str, int, str], int] = {} + for new_resseq, residue in enumerate(sorted(model["residues"], key=residue_sort_key), start=1): + residue_key = get_resid_key(residue) + resid_by_key[residue_key] = new_resseq + residue["resseq"] = new_resseq + new_name = site_typing.residue_names.get(residue_key) + if new_name is None: + continue + residue["resname"] = new_name + for atom in residue["atoms"]: + atom["name"] = _export_atom_name(residue, atom) + rebuild_model_index(model) + write_model_pdb(path, model) + return resid_by_key + + +def _write_residue_mol2_files( + artifacts: MetalArtifacts, + *, + site_model: dict, + site_typing: MetalSiteTyping, +) -> dict[str, str]: + output_dir = os.path.dirname(artifacts.files["frcmod"]) + _, site_entries_by_residue, _, _ = _atom_context(site_model) + mol2_files: dict[str, str] = {} + for residue in sorted(site_model["residues"], key=residue_sort_key): + residue_key = get_resid_key(residue) + new_name = site_typing.residue_names.get(residue_key) + if new_name is None: + continue + export_residue = _copy_residue_for_export(residue, new_name) + local_model = { + "path": site_model.get("path"), + "residues": [export_residue], + "explicit_pairs": set(), + } + rebuild_model_index(local_model) + atom_type_overrides: dict[int, str] = {} + site_entries = site_entries_by_residue[residue_key] + export_atoms = local_model["residues"][0]["atoms"] + if len(site_entries) != len(export_atoms): + raise ValueError( + f"MetalAA mol2 export atom count mismatch for residue {residue_key}: " + f"site_model has {len(site_entries)} atoms, export residue has {len(export_atoms)}." + ) + site_names = [atom["name"] for _global_index, atom in site_entries] + export_names = [atom["name"] for atom in export_atoms] + if site_names != export_names: + raise ValueError( + f"MetalAA mol2 export atom order mismatch for residue {residue_key}: " + f"site_model atoms {site_names}, export atoms {export_names}." + ) + for local_index, ((global_index, _site_atom), _export_atom) in enumerate( + zip(site_entries, export_atoms, strict=True), + start=1, + ): + atom_type_overrides[local_index] = site_typing.mol2_atom_types[global_index] + if export_residue.get("_cfmol2_bond_name_pairs"): + index_by_name = {atom["name"]: atom_index for atom_index, atom in enumerate(export_atoms, start=1)} + bond_pairs = _bond_pairs_from_names( + export_residue["_cfmol2_bond_name_pairs"], + index_by_name, + label=get_resid_label(residue), + ) + else: + bond_pairs = infer_bond_pairs(local_model, source_structure=site_model) + path = os.path.join(output_dir, f"{new_name}.mol2") + write_resp_mol2(path, local_model, bond_pairs, atom_type_overrides=atom_type_overrides, prom=site_typing.prom) + mol2_files[new_name] = path + artifacts.mol2_files.clear() + artifacts.mol2_files.update(mol2_files) + site_typing.mol2_files.clear() + site_typing.mol2_files.update(mol2_files) + return mol2_files + + +def _residue_by_key(model: dict) -> dict[tuple[str, int, str], dict]: + return {get_resid_key(residue): residue for residue in model["residues"]} + + +def _tleap_ref( + residue_key: tuple[str, int, str], + atom_name: str, + resid_by_key: dict[tuple[str, int, str], int], +) -> str: + try: + resseq = resid_by_key[residue_key] + except KeyError as exc: + raise ValueError(f"Cannot build tleap atom reference for residue key {residue_key!r}.") from exc + return f"mol.{resseq}.{atom_name}" + + +def _append_unique(lines: list[str], seen: set[str], line: str) -> None: + if line in seen: + return + seen.add(line) + lines.append(line) + + +def _metal_donor_bond_commands(site_model: dict, resid_by_key: dict[tuple[str, int, str], int]) -> list[str]: + residues = _residue_by_key(site_model) + target_key = site_model.get("target_key") + metal_residue = residues.get(target_key) + if metal_residue is None: + return [] + metal_atom = _single_atom_residue_atom(metal_residue, label="MetalAA target metal residue") + lines: list[str] = [] + seen: set[str] = set() + for donor_key, atom_names in sorted(site_model.get("donor_atoms", {}).items()): + donor_residue = residues.get(donor_key) + if donor_residue is None: + continue + available = {atom["name"] for atom in donor_residue["atoms"]} + for atom_name in sorted(atom_names): + if atom_name not in available: + continue + line = ( + f"bond {_tleap_ref(donor_key, atom_name, resid_by_key)} " + f"{_tleap_ref(target_key, metal_atom['name'], resid_by_key)}\n" + ) + _append_unique(lines, seen, line) + return lines + + +def _peptide_reconnect_commands( + site_model: dict, + site_typing: MetalSiteTyping, + resid_by_key: dict[tuple[str, int, str], int], +) -> list[str]: + lines: list[str] = [] + seen: set[str] = set() + for residue in sorted(site_model["residues"], key=residue_sort_key): + residue_key = get_resid_key(residue) + if residue_key not in site_typing.residue_names or residue.get("kind") != "protein": + continue + prev_key = residue.get("_prev_peptide_key") + next_key = residue.get("_next_peptide_key") + if prev_key is not None: + line = f"bond {_tleap_ref(prev_key, 'C', resid_by_key)} {_tleap_ref(residue_key, 'N', resid_by_key)}\n" + _append_unique(lines, seen, line) + if next_key is not None: + line = f"bond {_tleap_ref(residue_key, 'C', resid_by_key)} {_tleap_ref(next_key, 'N', resid_by_key)}\n" + _append_unique(lines, seen, line) + return lines + + +def _disulfide_bond_commands(structure: dict, resid_by_key: dict[tuple[str, int, str], int]) -> list[str]: + sulfur_atoms: list[tuple[dict, dict]] = [] + for residue in structure["residues"]: + if residue["resname"].upper() not in {"CYS", "CYX", "CYM"}: + continue + sulfur = next((atom for atom in residue["atoms"] if atom["name"] == "SG"), None) + if sulfur is not None: + sulfur_atoms.append((residue, sulfur)) + + lines: list[str] = [] + for left_index, (left_residue, left_atom) in enumerate(sulfur_atoms): + for right_residue, right_atom in sulfur_atoms[left_index + 1 :]: + distance = float(np.linalg.norm(left_atom["xyz"] - right_atom["xyz"])) + if distance > 2.35: + continue + lines.append( + f"bond {_tleap_ref(get_resid_key(left_residue), 'SG', resid_by_key)} " + f"{_tleap_ref(get_resid_key(right_residue), 'SG', resid_by_key)}\n" + ) + return lines + + +def _build_tleap_lines( + artifacts: MetalArtifacts, + *, + site_model: dict, + structure: dict, + site_typing: MetalSiteTyping, + watm: str, + resid_by_key: dict[tuple[str, int, str], int], + prom: str = "ff14SB", +) -> list[str]: + lines: list[str] = [ + f"source leaprc.protein.{prom}\n", + "source leaprc.gaff2\n", + f"source leaprc.water.{watm}\n", + ] + lines[1:1] = [f"source {leaprc}\n" for leaprc in required_template_leaprcs(structure["residues"], prom)] + lines.append("addAtomTypes {\n") + for row in site_typing.atom_type_rows: + element = row.element[:1].upper() + row.element[1:].lower() + lines.append(f' {{ "{row.new_type}" "{element}" "sp3" }}\n') + lines.append("}\n") + for name in site_typing.mol2_files: + lines.append(f"{name} = loadmol2 {os.path.basename(site_typing.mol2_files[name])}\n") + for frcmod in site_typing.ion_frcmods: + lines.append(f"loadamberparams {frcmod}\n") + lines.append(f"loadamberparams {os.path.basename(artifacts.files['frcmod'])}\n") + external_residues = [ + get_resid_label(residue) + for residue in sorted(structure["residues"], key=residue_sort_key) + if residue.get("kind") in {"ligand", "cofactor"} and get_resid_key(residue) not in site_typing.residue_names + ] + if external_residues: + lines.append(f"# External residues not parameterized by MetalAA: {', '.join(external_residues)}\n") + lines.append("# Load matching ligand/NCAA templates before loadpdb for these residues.\n") + lines.append(f"mol = loadpdb {os.path.basename(artifacts.files['tleap_pdb'])}\n") + lines.extend(_metal_donor_bond_commands(site_model, resid_by_key)) + lines.extend(_peptide_reconnect_commands(site_model, site_typing, resid_by_key)) + lines.extend(_disulfide_bond_commands(structure, resid_by_key)) + base = os.path.splitext(os.path.basename(artifacts.files["tleap_input"]))[0] + lines.append(f"savepdb mol {base}_dry.pdb\n") + lines.append(f"saveamberparm mol {base}_dry.prmtop {base}_dry.inpcrd\n") + lines.append(f"solvatebox mol {'SPCBOX' if watm == 'spce' else watm.upper() + 'BOX'} 10.0\n") + lines.append("addions mol Na+ 0\n") + lines.append("addions mol Cl- 0\n") + lines.append(f"savepdb mol {base}_solvated.pdb\n") + lines.append(f"saveamberparm mol {base}_solvated.prmtop {base}_solvated.inpcrd\n") + lines.append("quit\n") + artifacts.tleap_lines.clear() + artifacts.tleap_lines.extend(lines) + site_typing.tleap_lines.clear() + site_typing.tleap_lines.extend(lines) + return lines + + +# --------------------------------------------------------------------------- +# Public Writers +# --------------------------------------------------------------------------- + + +def write_large_pdb(artifacts: MetalArtifacts, model: dict, *, optimized: bool) -> str: + path = artifacts.files["large_opt_pdb" if optimized else "large_raw_pdb"] + write_model_pdb(path, model) + return path + + +def write_site_model_files( + artifacts: MetalArtifacts, + *, + structure: dict, + site_model: dict, + watm: str, + ionm: str, + prom: str = "ff14SB", + cofactor_frcmods: list[str] | None = None, + cofactor_frcmod_by_residue: dict[tuple[str, int, str], str] | None = None, +) -> tuple[str, str, MetalSiteTyping]: + write_model_pdb(artifacts.files["site_pdb"], site_model) + if cofactor_frcmods is not None: + incoming_cofactor_frcmods = list(cofactor_frcmods) + artifacts.cofactor_frcmods.clear() + artifacts.cofactor_frcmods.extend(incoming_cofactor_frcmods) + if cofactor_frcmod_by_residue is not None: + artifacts.cofactor_frcmod_by_residue.clear() + artifacts.cofactor_frcmod_by_residue.update(cofactor_frcmod_by_residue) + site_typing = _build_site_typing( + site_model, + watm=watm, + ionm=ionm, + prom=prom, + cofactor_frcmods=artifacts.cofactor_frcmods, + cofactor_frcmod_by_residue=artifacts.cofactor_frcmod_by_residue, + ) + site_bond_pairs = _export_bond_pairs(site_model) + write_resp_mol2( + artifacts.files["mol2"], + site_model, + site_bond_pairs, + atom_type_overrides=site_typing.mol2_atom_types, + prom=prom, + ) + _write_residue_mol2_files(artifacts, site_model=site_model, site_typing=site_typing) + resid_by_key = _write_tleap_pdb(artifacts.files["tleap_pdb"], structure, site_typing) + tleap_lines = _build_tleap_lines( + artifacts, + site_model=site_model, + structure=structure, + site_typing=site_typing, + watm=watm, + resid_by_key=resid_by_key, + prom=prom, + ) + with open(artifacts.files["tleap_input"], "w", encoding="utf-8") as handle: + handle.writelines(tleap_lines) + return artifacts.files["site_pdb"], artifacts.files["mol2"], site_typing + + +def write_site_frcmod( + artifacts: MetalArtifacts, + *, + site_model: dict, + bond_terms, + angle_terms, + site_typing: MetalSiteTyping, +) -> str: + _write_frcmod(artifacts.files["frcmod"], site_model, bond_terms, angle_terms, site_typing) + return artifacts.files["frcmod"] diff --git a/maple/function/dispatcher/parmfit/utils/MetalAA/charges.py b/maple/function/dispatcher/parmfit/utils/MetalAA/charges.py new file mode 100644 index 00000000..57c682ec --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/MetalAA/charges.py @@ -0,0 +1,69 @@ +"""Usage: infer and project charges for MetalAA models.""" + +from __future__ import annotations + +from ..ionparams import infer_ion_identity +from ..structure import get_resid_key + + +def residue_net_charge(residue: dict) -> float: + if "formal_charge" in residue: + return float(residue["formal_charge"]) + if "net_charge" in residue: + return float(residue["net_charge"]) + if residue.get("kind") == "ion": + return float(infer_ion_identity(residue)[1]) + return 0.0 + + +def infer_model_charge(base_charge: int, model: dict) -> int: + charge = float(base_charge) + target_key = model.get("target_key") + for residue in model["residues"]: + residue_key = get_resid_key(residue) + if residue_key == target_key: + continue + charge += residue_net_charge(residue) + return int(round(charge)) + + +def project_resp_charges_onto_site_model(site_model: dict, charged_large_model: dict) -> tuple[dict, list[str]]: + large_residues = { + get_resid_key(residue): residue + for residue in charged_large_model["residues"] + } + + for residue in site_model["residues"]: + residue_key = get_resid_key(residue) + large_residue = large_residues.get(residue_key) + if large_residue is None: + raise ValueError(f"RESP charges for site residue {residue_key} were not found in large_model.") + + site_atoms = list(residue["atoms"]) + large_atoms = list(large_residue["atoms"]) + if len(site_atoms) != len(large_atoms): + raise ValueError( + f"RESP charge projection atom count mismatch for residue {residue_key}: " + f"site has {len(site_atoms)} atoms, large_model has {len(large_atoms)}." + ) + + site_names = [atom["name"] for atom in site_atoms] + large_names = [atom["name"] for atom in large_atoms] + if site_names != large_names: + raise ValueError( + f"RESP charge projection atom order mismatch for residue {residue_key}: " + f"site atoms {site_names}, large_model atoms {large_names}." + ) + + for atom, charged_atom in zip(site_atoms, large_atoms, strict=True): + if "charge" not in charged_atom: + raise ValueError( + f"RESP charge for site atom {residue_key}:{charged_atom['name']} " + "was not found in large_model." + ) + atom["charge"] = float(charged_atom["charge"]) + if "atom_type" in atom and str(atom["atom_type"]).strip(): + atom["atom_type"] = str(atom["atom_type"]).strip() + else: + atom.pop("atom_type", None) + return site_model, [] diff --git a/maple/function/dispatcher/parmfit/utils/MetalAA/config.py b/maple/function/dispatcher/parmfit/utils/MetalAA/config.py new file mode 100644 index 00000000..15337698 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/MetalAA/config.py @@ -0,0 +1,138 @@ +"""Usage: parse user-facing MetalAA input options.""" + +from __future__ import annotations + +from dataclasses import dataclass, field + +from ..interface import RespConfig, set_method +from ..QMInterface import QMReferenceConfig, build_qm_reference_config + + +SUPPORTED_PROM = ("ff14SB", "ff19SB") +SUPPORTED_WATER_MODELS = ("tip3p", "spce", "tip4pew", "opc3", "opc", "fb3", "fb4") +SUPPORTED_ION_PARAMETER_SETS = ("hfe", "cm", "iod", "12_6", "12_6_4") +SUPPORTED_BONDED_METHODS = ("mseminario", "seminario") + + +@dataclass(frozen=True) +class MetalAbinitioConfig: + pdb_path: str + target: str + charge: int + mult: int + target_residue: dict + resp: RespConfig + qm: QMReferenceConfig = field(default_factory=QMReferenceConfig) + oxy: int | None = None + add_resid: list[str] = field(default_factory=list) + set_bonded: list[tuple[int, int]] = field(default_factory=list) + cfmol2: list[str] = field(default_factory=list) + cluster_cutoff: float = 3.0 + donor_cutoff: float = 2.7 + vib_scale: float = 1.0 + opt_max_iter: int = 256 + opt_max_step: float = 0.2 + watm: str = "tip3p" + ionm: str = "12_6" + prom: str = "ff14SB" + bonded: str = "mseminario" + + +def _parse_set_bonded(value: str) -> list[tuple[int, int]]: + pairs: list[tuple[int, int]] = [] + for token in value.replace(",", " ").split(): + parts = token.split("-") + if len(parts) != 2: + raise ValueError(f"Invalid set_bonded pair {token!r}; expected SERIAL-SERIAL.") + try: + left, right = int(parts[0]), int(parts[1]) + except ValueError as exc: + raise ValueError(f"Invalid set_bonded pair {token!r}; expected integer SERIAL-SERIAL.") from exc + pairs.append((left, right)) + return pairs + + +def parse_metal_abinitio_config( + raw: dict | None, + *, + pdb_path: str, + target: str, + charge: int, + mult: int, + target_residue: dict, + oxy: int | None = None, +) -> MetalAbinitioConfig: + + raw = dict(raw or {}) + raw_prom = raw.get("prom", "ff14SB").strip() + resp_backend = raw.get("resp_backend", "gaussian").strip().lower() + if resp_backend not in {"gaussian"}: + raise ValueError(f"Unsupported RESP backend {resp_backend!r}; expected one of 'gaussian'.") + + prom = next((item for item in SUPPORTED_PROM if item.lower() == raw_prom.lower()), None) + if prom is None: + raise ValueError(f"Unsupported protein model {raw_prom!r}; expected one of {', '.join(SUPPORTED_PROM)}.") + + watm = raw.get("watm", "tip3p").strip().lower() + if watm not in SUPPORTED_WATER_MODELS: + raise ValueError(f"Unsupported water model {watm!r}; expected one of {', '.join(SUPPORTED_WATER_MODELS)}.") + + ionm = raw.get("ionm", "12_6").strip().lower() + if ionm not in SUPPORTED_ION_PARAMETER_SETS: + raise ValueError( + f"Unsupported ion parameter set {ionm!r}; expected one of {', '.join(SUPPORTED_ION_PARAMETER_SETS)}." + ) + + bonded = raw.get("bonded", "mseminario").strip().lower() + if bonded not in SUPPORTED_BONDED_METHODS: + raise ValueError( + f"Unsupported bonded method {bonded!r}; expected one of {', '.join(SUPPORTED_BONDED_METHODS)}." + ) + + chgmod = int(raw.get("chgmod", 1)) + if chgmod not in {0, 1, 2, 3}: + raise ValueError("chgmod must be one of 0, 1, 2, or 3.") + + qm = build_qm_reference_config(raw) + chg_level = str(raw.get("chg_level", "PBE1PBE/def2SVP")).strip() + charge_theory, _sep, charge_basis = (part.strip() for part in chg_level.partition("/")) + if not charge_theory or not charge_basis: + raise ValueError(f"chg_level {chg_level!r} must use METHOD/BASIS syntax.") + + return MetalAbinitioConfig( + pdb_path=pdb_path, + target=target, + charge=charge, + mult=mult, + oxy=oxy, + target_residue=target_residue, + resp=RespConfig( + qm=set_method( + { + "backend": resp_backend, + "theory": charge_theory, + "basis": charge_basis, + "route": raw.get("chg_route", "").strip(), + "nproc": int(raw.get("qm_nproc", 8)), + "mem": int(raw.get("qm_mem", 16)), + } + ), + chgmod=chgmod, + fixchg_resids=raw.get("fixchg_resids", "").split(), + watm=watm, + prom=prom, + ), + qm=qm, + add_resid=raw.get("add_resid", "").split(), + set_bonded=_parse_set_bonded(raw.get("set_bonded", "")), + cfmol2=raw.get("cfmol2", "").replace(",", " ").split(), + cluster_cutoff=float(raw.get("cluster_cutoff", 3.0)), + donor_cutoff=float(raw.get("donor_cutoff", 2.7)), + vib_scale=float(raw.get("vib_scale", 1.0)), + opt_max_iter=int(raw.get("opt_max_iter", 256)), + opt_max_step=float(raw.get("opt_max_step", 0.2)), + watm=watm, + ionm=ionm, + prom=prom, + bonded=bonded, + ) diff --git a/maple/function/dispatcher/parmfit/utils/MetalAA/models.py b/maple/function/dispatcher/parmfit/utils/MetalAA/models.py new file mode 100644 index 00000000..7f2089b8 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/MetalAA/models.py @@ -0,0 +1,108 @@ +"""Usage: build large and site models for the MetalAA workflow.""" + +from __future__ import annotations + +from dataclasses import dataclass +from typing import Optional + +from ..context import collect_environment_residues +from ..model import build_capped_selected_model, copy_structure_subset +from ..structure import get_resid_key, residue_sort_key +from .recognize import MetalSiteSelection, find_metal_site_core + + +@dataclass +class MetalModelBundle: + selection: MetalSiteSelection + large_model: dict + site_model: dict | None = None + large_charge: int | None = None + large_mult: int | None = None + + +def build_metal_site_model( + structure: dict, + core_residues: list[dict], + donor_atoms: Optional[dict[tuple[str, int, str], list[str]]] = None, + *, + bond_policy: str = "auto", +) -> dict: + del bond_policy + core_keys = [get_resid_key(residue) for residue in sorted(core_residues, key=residue_sort_key)] + model = copy_structure_subset(structure, core_residues) + model["name"] = "site_model" + ion_residue = next((residue for residue in model["residues"] if residue["kind"] == "ion"), None) + model["target_key"] = get_resid_key(ion_residue) if ion_residue is not None else None + model["core_keys"] = core_keys + model["donor_atoms"] = dict(donor_atoms or {}) + return model + + +def build_metal_large_model( + structure: dict, + target: str, + add_resid: Optional[list[str]] = None, + cluster_cutoff: float = 3.0, + donor_cutoff: float = 2.7, + bond_policy: str = "auto", + core: Optional[MetalSiteSelection] = None, +) -> dict: + selection = core or find_metal_site_core( + structure, + target=target, + add_resid=add_resid, + donor_cutoff=donor_cutoff, + bond_policy=bond_policy, + ) + core_keys = {get_resid_key(residue) for residue in selection.core_residues} + environment = collect_environment_residues( + structure, + selection.target, + cutoff=cluster_cutoff, + excluded_keys=core_keys, + include_water=False, + ) + model = build_capped_selected_model( + structure, + selection.core_residues + environment, + bond_policy=bond_policy, + ) + model["name"] = "large_model" + model["target_key"] = get_resid_key(selection.target) + model["core_keys"] = [get_resid_key(residue) for residue in sorted(selection.core_residues, key=residue_sort_key)] + model["environment_keys"] = [get_resid_key(residue) for residue in sorted(environment, key=residue_sort_key)] + model["donor_atoms"] = dict(selection.donor_atoms) + model["warnings"] = list(selection.warnings) + model["cluster_cutoff"] = float(cluster_cutoff) + return model + + +def build_metal_model_bundle( + structure: dict, + *, + target: str, + add_resid: Optional[list[str]] = None, + cluster_cutoff: float = 3.0, + donor_cutoff: float = 2.7, + bond_policy: str = "auto", + selection: Optional[MetalSiteSelection] = None, +) -> MetalModelBundle: + resolved_selection = selection or find_metal_site_core( + structure, + target=target, + add_resid=add_resid, + donor_cutoff=donor_cutoff, + bond_policy=bond_policy, + ) + return MetalModelBundle( + selection=resolved_selection, + large_model=build_metal_large_model( + structure, + target=target, + add_resid=add_resid, + cluster_cutoff=cluster_cutoff, + donor_cutoff=donor_cutoff, + bond_policy=bond_policy, + core=resolved_selection, + ), + ) diff --git a/maple/function/dispatcher/parmfit/utils/MetalAA/parameters.py b/maple/function/dispatcher/parmfit/utils/MetalAA/parameters.py new file mode 100644 index 00000000..93c34e24 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/MetalAA/parameters.py @@ -0,0 +1,361 @@ +"""Usage: read and match Amber parameters for MetalAA exports.""" + +from __future__ import annotations + +from dataclasses import dataclass, field +from functools import lru_cache +from pathlib import Path +import re + +from ..amber_data import amber_parm_dir +from ..ionparams import ION_UFF_LJ_FALLBACK, infer_ion_frcmod_name, infer_ion_identity +from ..structure import ATOMIC_MASSES + +_NUM = r"[+-]?(?:\d+(?:\.\d*)?|\.\d+)(?:[eE][+-]?\d+)?" + + +@dataclass(frozen=True) +class TorsionParameter: + amplitude: float + phase_deg: float + periodicity: float + + +@dataclass +class AmberParameterDB: + mass: dict[str, float] = field(default_factory=dict) + bond: dict[tuple[str, str], tuple[float, float]] = field(default_factory=dict) + angle: dict[tuple[str, str, str], tuple[float, float]] = field(default_factory=dict) + dihedral: dict[tuple[str, str, str, str], list[TorsionParameter]] = field(default_factory=dict) + improper: dict[tuple[str, str, str, str], list[TorsionParameter]] = field(default_factory=dict) + nonbond: dict[str, tuple[float, float]] = field(default_factory=dict) + + +def parm_dir() -> Path: + return amber_parm_dir() + + +def canonical_pair(atom_types: tuple[str, str]) -> tuple[str, str]: + reverse = (atom_types[1], atom_types[0]) + return atom_types if atom_types <= reverse else reverse + + +def canonical_angle(atom_types: tuple[str, str, str]) -> tuple[str, str, str]: + reverse = (atom_types[2], atom_types[1], atom_types[0]) + return atom_types if atom_types <= reverse else reverse + + +def _strip_comment(line: str) -> str: + return line.split("!", 1)[0].split("#", 1)[0] + + +def _merge(into: AmberParameterDB, other: AmberParameterDB) -> AmberParameterDB: + into.mass.update(other.mass) + into.bond.update(other.bond) + into.angle.update(other.angle) + for key, terms in other.dihedral.items(): + into.dihedral[key] = list(terms) + for key, terms in other.improper.items(): + into.improper[key] = list(terms) + into.nonbond.update(other.nonbond) + return into + + +def _parse_mass_lines(lines: list[str], db: AmberParameterDB) -> None: + for raw in lines: + line = _strip_comment(raw) + parts = line.split() + if len(parts) < 2: + continue + try: + db.mass[parts[0]] = float(parts[1]) + except ValueError: + continue + + +def _parse_bond_lines(lines: list[str], db: AmberParameterDB) -> None: + bond_re = re.compile(rf"^\s*(\S+)\s*-\s*(\S+)\s+({_NUM})\s+({_NUM})") + for raw in lines: + match = bond_re.match(_strip_comment(raw)) + if match is None: + continue + key = canonical_pair((match.group(1), match.group(2))) + db.bond[key] = (float(match.group(3)), float(match.group(4))) + + +def _parse_angle_lines(lines: list[str], db: AmberParameterDB) -> None: + angle_re = re.compile(rf"^\s*(\S+)\s*-\s*(\S+)\s*-\s*(\S+)\s+({_NUM})\s+({_NUM})") + for raw in lines: + match = angle_re.match(_strip_comment(raw)) + if match is None: + continue + key = canonical_angle((match.group(1), match.group(2), match.group(3))) + db.angle[key] = (float(match.group(4)), float(match.group(5))) + + +def _parse_dihedral_lines(lines: list[str], db: AmberParameterDB) -> None: + dihe_re = re.compile( + rf"^\s*(\S+)\s*-\s*(\S+)\s*-\s*(\S+)\s*-\s*(\S+)\s+({_NUM})\s+({_NUM})\s+({_NUM})\s+({_NUM})" + ) + for raw in lines: + match = dihe_re.match(_strip_comment(raw)) + if match is None: + continue + idivf = float(match.group(5)) + amplitude = float(match.group(6)) + if idivf != 0.0: + amplitude /= idivf + key = (match.group(1), match.group(2), match.group(3), match.group(4)) + db.dihedral.setdefault(key, []).append( + TorsionParameter( + amplitude=amplitude, + phase_deg=float(match.group(7)), + periodicity=float(match.group(8)), + ) + ) + + +def _parse_improper_lines(lines: list[str], db: AmberParameterDB) -> None: + improper_re = re.compile( + rf"^\s*(\S+)\s*-\s*(\S+)\s*-\s*(\S+)\s*-\s*(\S+)\s+({_NUM})\s+({_NUM})\s+({_NUM})" + ) + for raw in lines: + match = improper_re.match(_strip_comment(raw)) + if match is None: + continue + key = (match.group(1), match.group(2), match.group(3), match.group(4)) + db.improper.setdefault(key, []).append( + TorsionParameter( + amplitude=float(match.group(5)), + phase_deg=float(match.group(6)), + periodicity=float(match.group(7)), + ) + ) + + +def _parse_nonbond_lines(lines: list[str], db: AmberParameterDB) -> None: + for raw in lines: + line = _strip_comment(raw) + parts = line.split() + if len(parts) < 3 or parts[0].upper() in {"MOD4", "END"}: + continue + try: + db.nonbond[parts[0]] = (float(parts[1]), float(parts[2])) + except ValueError: + continue + + +def _parse_nonbond_equivalence_lines(lines: list[str]) -> dict[str, list[str]]: + equivalents: dict[str, list[str]] = {} + for raw in lines: + parts = _strip_comment(raw).split() + if len(parts) < 2: + continue + try: + [float(part) for part in parts[1:]] + except ValueError: + equivalents[parts[0]] = parts[1:] + return equivalents + + +def _expand_nonbond_equivalences(lines: list[str], db: AmberParameterDB) -> None: + for source, aliases in _parse_nonbond_equivalence_lines(lines).items(): + if source not in db.nonbond: + continue + for alias in aliases: + db.nonbond.setdefault(alias, db.nonbond[source]) + + +def _split_nonempty_sections(path: Path, *, skip_title: bool = False) -> list[list[str]]: + lines = path.read_text(encoding="utf-8", errors="replace").splitlines() + if skip_title and lines: + lines = lines[1:] + sections: list[list[str]] = [] + current: list[str] = [] + for raw in lines: + if raw.strip(): + current.append(raw) + continue + if current: + sections.append(current) + current = [] + if current: + sections.append(current) + return sections + + +def parse_amber_dat(path: Path) -> AmberParameterDB: + db = AmberParameterDB() + sections = _split_nonempty_sections(path, skip_title=True) + if len(sections) > 0: + _parse_mass_lines(sections[0], db) + if len(sections) > 1: + _parse_bond_lines(sections[1], db) + if len(sections) > 2: + _parse_angle_lines(sections[2], db) + if len(sections) > 3: + _parse_dihedral_lines(sections[3], db) + if len(sections) > 4: + _parse_improper_lines(sections[4], db) + if len(sections) > 6: + _parse_nonbond_lines(sections[6], db) + if len(sections) > 5: + _expand_nonbond_equivalences(sections[5], db) + return db + + +def parse_amber_frcmod(path: Path) -> AmberParameterDB: + db = AmberParameterDB() + section: str | None = None + section_lines: list[str] = [] + + def flush() -> None: + nonlocal section_lines + if section == "MASS": + _parse_mass_lines(section_lines, db) + elif section == "BOND": + _parse_bond_lines(section_lines, db) + elif section == "ANGLE": + _parse_angle_lines(section_lines, db) + elif section == "DIHE": + _parse_dihedral_lines(section_lines, db) + elif section == "IMPROPER": + _parse_improper_lines(section_lines, db) + elif section == "NONBON": + _parse_nonbond_lines(section_lines, db) + section_lines = [] + + section_aliases = { + "MASS": "MASS", + "BOND": "BOND", + "ANGL": "ANGLE", + "ANGLE": "ANGLE", + "DIHE": "DIHE", + "IMPR": "IMPROPER", + "IMPROPER": "IMPROPER", + "NONB": "NONBON", + "NONBON": "NONBON", + } + with path.open("r", encoding="utf-8", errors="replace") as handle: + for raw in handle: + stripped = raw.strip() + upper = stripped.upper() + if upper in section_aliases: + flush() + section = section_aliases[upper] + continue + if upper == "CMAP": + flush() + section = None + continue + if section is None: + continue + section_lines.append(raw.rstrip("\n")) + flush() + return db + + +@lru_cache(maxsize=32) +def load_parameters( + prom: str = "ff14SB", + watm: str | None = None, +) -> AmberParameterDB: + base = parm_dir() + dat_file = "parm19.dat" if prom == "ff19SB" else "parm10.dat" + frcmod_file = f"frcmod.{prom}" + db = AmberParameterDB() + files_and_parsers = [(dat_file, parse_amber_dat), (frcmod_file, parse_amber_frcmod)] + if watm is not None: + files_and_parsers.extend( + [ + ("gaff2.dat", parse_amber_dat), + (f"frcmod.{watm}", parse_amber_frcmod), + ] + ) + for filename, parser in files_and_parsers: + path = base / filename + if path.exists(): + _merge(db, parser(path)) + return db + + +def match_dihedral_template( + atom_types: tuple[str, str, str, str], + templates: dict[tuple[str, str, str, str], list[TorsionParameter]], +) -> tuple[tuple[str, str, str, str], list[TorsionParameter], bool] | None: + best_match: tuple[tuple[str, str, str, str], list[TorsionParameter], bool] | None = None + best_score = -1 + for template, terms in templates.items(): + for reversed_match, candidate in ((False, atom_types), (True, tuple(reversed(atom_types)))): + if all(template_type == "X" or template_type == atom_type for template_type, atom_type in zip(template, candidate)): + score = sum(template_type != "X" for template_type in template) + if score > best_score: + best_score = score + best_match = (template, list(terms), reversed_match) + break + return best_match + + +def match_improper( + atom_types: tuple[str, str, str, str], + templates: dict[tuple[str, str, str, str], list[TorsionParameter]], +) -> list[TorsionParameter]: + from itertools import permutations + + outer = (atom_types[0], atom_types[1], atom_types[3]) + center = atom_types[2] + best_terms: list[TorsionParameter] = [] + best_score = -1 + for template, terms in templates.items(): + if template[2] != "X" and template[2] != center: + continue + for perm in permutations(outer): + candidate = (perm[0], perm[1], center, perm[2]) + if all(template_type == "X" or template_type == atom_type for template_type, atom_type in zip(template, candidate)): + score = sum(template_type != "X" for template_type in template) + if score > best_score: + best_score = score + best_terms = list(terms) + break + return best_terms + + +def amber_ion_atom_type(element: str, formal_charge: int) -> str: + normalized = element[0].upper() + element[1:].lower() + charge = int(formal_charge) + if charge == 0: + return normalized + if charge == 1: + return f"{normalized}+" + if charge == -1: + return f"{normalized}-" + suffix = "+" if charge > 0 else "-" + return f"{normalized}{abs(charge)}{suffix}" + + +def lookup_ion_lj_from_frcmod(*, watm: str, ionm: str, residue: dict | str) -> tuple[str, str, float, tuple[float, float]]: + element, formal_charge, ion_key = infer_ion_identity(residue) + frcmod_name = infer_ion_frcmod_name(watm=watm, ionm=ionm, residue=residue) + amber_type = amber_ion_atom_type(element, formal_charge) + path = parm_dir() / frcmod_name + if path.exists(): + db = parse_amber_frcmod(path) + nonbond = db.nonbond.get(amber_type) + mass = db.mass.get(amber_type) + if nonbond is not None and mass is not None: + return frcmod_name, amber_type, mass, nonbond + + fallback = ION_UFF_LJ_FALLBACK.get(ion_key) + if fallback is None: + if not path.exists(): + raise ValueError(f"Could not find ion frcmod file {frcmod_name!r} under {parm_dir()}.") + if db.nonbond.get(amber_type) is None: + raise ValueError( + f"Ion frcmod {frcmod_name!r} does not define NONBON parameters for {amber_type!r}." + ) + raise ValueError(f"Ion frcmod {frcmod_name!r} does not define MASS for {amber_type!r}.") + + mass = ATOMIC_MASSES.get(element.upper()) + if mass is None: + raise ValueError(f"Could not determine atomic mass for UFF fallback ion element {element!r}.") + return "MCPB-UFF", amber_type, mass, fallback diff --git a/maple/function/dispatcher/parmfit/utils/MetalAA/recognize.py b/maple/function/dispatcher/parmfit/utils/MetalAA/recognize.py new file mode 100644 index 00000000..54d26268 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/MetalAA/recognize.py @@ -0,0 +1,413 @@ +"""Usage: recognize metal sites and cofactor templates for MetalAA.""" + +from __future__ import annotations + +import os +import shutil +from dataclasses import dataclass +from typing import Optional + +import numpy as np + +from .. import interface +from ..context import collect_environment_residues, find_prev_next_peptide_residues, find_unique_residue +from ..readparm import Mol2Topology, parse_mol2 +from ..runtime import parmfit_output_dir +from ..structure import ( + METAL_SITE_DONOR_ELEMENTS, + get_atom_xyz, + get_resid_info, + get_resid_key, + get_resid_label, + get_resid_mindist, + read_pdb, + residue_sort_key, +) + + +@dataclass(frozen=True) +class MetalSiteSelection: + target: dict + core_residues: list[dict] + auto_core_residues: list[dict] + manual_core_residues: list[dict] + donor_atoms: dict[tuple[str, int, str], list[str]] + warnings: list[str] + donor_cutoff: float + + def to_dict(self) -> dict: + return { + "target": self.target, + "core_residues": self.core_residues, + "auto_core_residues": self.auto_core_residues, + "manual_core_residues": self.manual_core_residues, + "donor_atoms": self.donor_atoms, + "warnings": self.warnings, + "donor_cutoff": self.donor_cutoff, + } + + +MetalSiteCore = MetalSiteSelection + + +@dataclass(frozen=True) +class CofactorMol2Template: + path: str + residue_key: tuple[str, int, str] + resname: str + mol2: Mol2Topology + + +def _mol2_atoms_by_name(mol2: Mol2Topology, path: str) -> dict[str, object]: + atoms_by_name = {} + duplicates = [] + for atom in mol2.atoms: + if atom.name in atoms_by_name: + duplicates.append(atom.name) + atoms_by_name[atom.name] = atom + if duplicates: + joined = ", ".join(sorted(set(duplicates))) + raise ValueError(f"cfmol2 {path} has duplicate atom names: {joined}") + return atoms_by_name + + +def _match_residue_by_atom_names( + structure: dict, + mol2_names: set[str], + path: str, + claimed_keys: set[tuple[str, int, str]], +) -> dict: + candidates = [] + for residue in structure["residues"]: + if residue.get("kind") not in {"ligand", "cofactor"}: + continue + if get_resid_key(residue) in claimed_keys: + continue + residue_names = {atom["name"] for atom in residue["atoms"]} + if residue_names == mol2_names: + candidates.append(residue) + + if not candidates: + joined = ", ".join(sorted(mol2_names)) + raise ValueError(f"Could not match cfmol2 {path} to a ligand/cofactor residue by atom names: {joined}") + return sorted(candidates, key=residue_sort_key)[0] + + +def _inject_atom_types_and_bonds( + structure: dict, + residue: dict, + mol2: Mol2Topology, + atoms_by_name: dict[str, object], + path: str, +) -> None: + residue_atoms_by_name = {atom["name"]: atom for atom in residue["atoms"]} + for name, mol2_atom in atoms_by_name.items(): + residue_atoms_by_name[name]["atom_type"] = mol2_atom.atom_type + residue_atoms_by_name[name]["cfmol2_charge"] = mol2_atom.charge + residue_atoms_by_name[name]["_cfmol2_path"] = path + residue["_cfmol2_path"] = path + # Tips: A cfmol2 cofactor is the coordinating non-protein ligand of the metal + # site, and its charge is already carried by cmo (config.charge = metal + coordinating ligand); + # the cfmol2 only supplies atom types and bonds. As a coordinating (core) donor + # it is skipped by the large-model charge groups and must contribute 0 to infer_model_charge. + + atom_id_to_name = {atom.atom_id: atom.name for atom in mol2.atoms} + bond_name_pairs: set[tuple[str, str]] = set() + for bond in mol2.bonds: + left_name = atom_id_to_name[bond.atom1] + right_name = atom_id_to_name[bond.atom2] + bond_name_pairs.add(tuple(sorted((left_name, right_name)))) + residue["_cfmol2_bond_name_pairs"] = bond_name_pairs + + +def apply_cfmol2_templates(structure: dict, cfmol2_paths: list[str]) -> list[CofactorMol2Template]: + templates: list[CofactorMol2Template] = [] + claimed_keys: set[tuple[str, int, str]] = set() + for path in cfmol2_paths: + mol2 = parse_mol2(path) + atoms_by_name = _mol2_atoms_by_name(mol2, path) + residue = _match_residue_by_atom_names(structure, set(atoms_by_name), path, claimed_keys) + _inject_atom_types_and_bonds(structure, residue, mol2, atoms_by_name, path) + residue_key = get_resid_key(residue) + claimed_keys.add(residue_key) + templates.append( + CofactorMol2Template( + path=path, + residue_key=residue_key, + resname=residue["resname"].upper(), + mol2=mol2, + ) + ) + return templates + + +def build_cofactor_orig_frcmods(output: str, templates: list[CofactorMol2Template]) -> dict[tuple[str, int, str], str]: + if not templates: + return {} + + final_dir = parmfit_output_dir(output) + base = os.path.splitext(os.path.basename(output))[0] + frcmods: dict[tuple[str, int, str], str] = {} + for index, template in enumerate(templates, start=1): + input_path = os.path.abspath(template.path) + workdir = os.path.dirname(input_path) + residue_name = f"{base}_{template.resname}_{index}_orig" + result = interface.run_parmchk2( + os.path.basename(input_path), + {"residue_name": residue_name}, + True, + workdir, + ) + final_path = os.path.join(final_dir, f"{residue_name}.frcmod") + if os.path.abspath(result.frcmod_path) != os.path.abspath(final_path): + shutil.move(result.frcmod_path, final_path) + frcmods[template.residue_key] = final_path + return frcmods + + +def _residue_has_formal_charge_hint(residue: dict) -> bool: + return bool(residue.get("formal_charge") or residue.get("net_charge")) + + +def find_metal_site_core( + structure: dict, + *, + target: str | None = None, + target_residue: dict | None = None, + add_resid: Optional[list[str]] = None, + set_bonded: Optional[list[tuple[int, int]]] = None, + donor_cutoff: float = 2.7, + bond_policy: str = "auto", +) -> MetalSiteSelection: + if target_residue is None: + if target is None: + raise ValueError("Metal site selection requires either 'target' or 'target_residue'.") + target_residue = find_unique_residue(structure, target) + if target_residue["kind"] != "ion": + raise ValueError(f"Target {get_resid_label(target_residue)} is not recognized as an ion residue.") + + metal_atom = target_residue["atoms"][0] + metal_xyz = get_atom_xyz(metal_atom) + manual_residues = [find_unique_residue(structure, selector) for selector in (add_resid or [])] + + auto_residues: list[dict] = [] + donor_atoms: dict[tuple[str, int, str], list[str]] = {} + explicit_pairs = list(set_bonded or []) + if explicit_pairs: + pdb_serial_to_serial = structure.get("pdb_serial_to_serial", {}) + explicit_pairs = [ + ( + int(pdb_serial_to_serial.get(left, left)), + int(pdb_serial_to_serial.get(right, right)), + ) + for left, right in explicit_pairs + ] + metal_serial = int(metal_atom["serial"]) + atom_by_serial = { + int(atom["serial"]): (residue, atom) + for residue in structure["residues"] + for atom in residue["atoms"] + } + donor_name_sets: dict[tuple[str, int, str], set[str]] = {} + auto_by_key: dict[tuple[str, int, str], dict] = {} + for left_serial, right_serial in explicit_pairs: + if metal_serial not in (left_serial, right_serial) or left_serial == right_serial: + raise ValueError( + f"set_bonded pair {left_serial}-{right_serial} must contain exactly one target metal serial " + f"({metal_serial})." + ) + donor_serial = right_serial if left_serial == metal_serial else left_serial + try: + donor_residue, donor_atom = atom_by_serial[donor_serial] + except KeyError as exc: + raise ValueError(f"set_bonded references unknown donor atom serial {donor_serial}.") from exc + typed_nonprotein = donor_residue.get("kind") in {"ligand", "cofactor"} and donor_residue.get("_cfmol2_path") + if donor_residue.get("kind") in {"ligand", "cofactor"} and not typed_nonprotein: + raise ValueError( + f"Explicit non-protein metal donor {get_resid_label(donor_residue)} requires matching cfmol2 " + "atom types." + ) + donor_key = get_resid_key(donor_residue) + donor_name_sets.setdefault(donor_key, set()).add(donor_atom["name"]) + auto_by_key.setdefault(donor_key, donor_residue) + donor_atoms = {key: sorted(names) for key, names in donor_name_sets.items()} + auto_residues = sorted(auto_by_key.values(), key=residue_sort_key) + else: + metal_serial = int(metal_atom["serial"]) + coordination_serials = { + right if left == metal_serial else left + for left, right in structure.get("coordination_pairs", set()) + if left == metal_serial or right == metal_serial + } + use_coordination_graph = donor_cutoff <= float(structure.get("coordination_cutoff", 0.0)) + for residue in structure["residues"]: + if get_resid_key(residue) == get_resid_key(target_residue): + continue + if residue["kind"] == "ion": + distance = get_resid_mindist(target_residue, residue) + if distance <= donor_cutoff: + raise ValueError( + f"Metal route currently supports a single metal center; found neighboring ion {get_resid_label(residue)}." + ) + continue + + donor_names: list[str] = [] + for atom in residue["atoms"]: + if atom["element"] not in METAL_SITE_DONOR_ELEMENTS: + continue + if use_coordination_graph and atom["serial"] not in coordination_serials: + continue + delta = get_atom_xyz(atom) - metal_xyz + distance = float(np.sqrt(np.dot(delta, delta))) + if distance <= donor_cutoff: + donor_names.append(atom["name"]) + if donor_names: + donor_atoms[get_resid_key(residue)] = sorted(set(donor_names)) + typed_nonprotein = residue["kind"] in {"ligand", "cofactor"} and residue.get("_cfmol2_path") + if residue["kind"] == "protein" or typed_nonprotein: + auto_residues.append(residue) + elif residue["kind"] in {"ligand", "cofactor"}: + raise ValueError( + f"Non-protein metal donor {get_resid_label(residue)} was found within donor_cutoff, " + "but no matching cfmol2 atom types were provided." + ) + + residues: list[dict] = [target_residue] + seen = {get_resid_key(target_residue)} + for residue in sorted(auto_residues, key=residue_sort_key): + key = get_resid_key(residue) + if key not in seen: + residues.append(residue) + seen.add(key) + for residue in sorted(manual_residues, key=residue_sort_key): + key = get_resid_key(residue) + if key not in seen: + residues.append(residue) + seen.add(key) + + warnings: list[str] = [] + for residue in manual_residues: + key = get_resid_key(residue) + if key == get_resid_key(target_residue): + continue + if key not in donor_atoms and residue["kind"] == "protein": + warnings.append( + f"Manual core residue {get_resid_label(residue)} was added without an automatically detected donor atom." + ) + + for residue in residues: + if residue["kind"] != "protein": + continue + prev_residue, next_residue = find_prev_next_peptide_residues(structure, residue, bond_policy=bond_policy) + residue["_prev_peptide_key"] = get_resid_key(prev_residue) if prev_residue is not None else None + residue["_next_peptide_key"] = get_resid_key(next_residue) if next_residue is not None else None + + environment_charge_hints = [ + get_resid_label(residue) + for residue in structure["residues"] + if get_resid_key(residue) not in seen and _residue_has_formal_charge_hint(residue) + ] + if environment_charge_hints: + warnings.append( + "Environment contains potentially charged standard residues outside the site core: " + + ", ".join(environment_charge_hints[:8]) + ) + + return MetalSiteSelection( + target=target_residue, + core_residues=residues, + auto_core_residues=sorted(auto_residues, key=residue_sort_key), + manual_core_residues=sorted( + [residue for residue in manual_residues if get_resid_key(residue) != get_resid_key(target_residue)], + key=residue_sort_key, + ), + donor_atoms=donor_atoms, + warnings=warnings, + donor_cutoff=float(donor_cutoff), + ) + + +def identify_metal_site_core( + structure: dict | str, + target: str, + add_resid: str = "", + set_bonded: str = "", + donor_cutoff: float = 2.7, + keep_altloc: str = "A", + bond_policy: str = "auto", +) -> dict: + structure = ( + read_pdb(structure, keep_altloc=keep_altloc, altloc_selectors=[target, *add_resid.split()]) + if isinstance(structure, str) + else structure + ) + bonded_pairs = [] + for token in set_bonded.replace(",", " ").split(): + parts = token.split("-") + if len(parts) != 2: + raise ValueError(f"Invalid set_bonded pair {token!r}; expected SERIAL-SERIAL.") + try: + bonded_pairs.append((int(parts[0]), int(parts[1]))) + except ValueError as exc: + raise ValueError(f"Invalid set_bonded pair {token!r}; expected integer SERIAL-SERIAL.") from exc + return find_metal_site_core( + structure, + target=target, + add_resid=add_resid.split(), + set_bonded=bonded_pairs, + donor_cutoff=donor_cutoff, + bond_policy=bond_policy, + ).to_dict() + + +def extract_metal_cluster( + structure: dict | str, + target: str, + add_resid: str = "", + cluster_cutoff: float = 3.0, + donor_cutoff: float = 2.7, + keep_altloc: str = "A", + bond_policy: str = "auto", +) -> dict: + if cluster_cutoff < 0.0: + raise ValueError(f"cluster_cutoff must be >= 0.0, got {cluster_cutoff}.") + + structure = ( + read_pdb(structure, keep_altloc=keep_altloc, altloc_selectors=[target, *add_resid.split()]) + if isinstance(structure, str) + else structure + ) + core = find_metal_site_core( + structure, + target=target, + add_resid=add_resid.split(), + donor_cutoff=donor_cutoff, + bond_policy=bond_policy, + ) + excluded = {get_resid_key(residue) for residue in core.core_residues} + environment = collect_environment_residues( + structure, + core.target, + cutoff=cluster_cutoff, + excluded_keys=excluded, + include_water=False, + ) + + warnings = list(core.warnings) + charged_env = [get_resid_label(residue) for residue in environment if _residue_has_formal_charge_hint(residue)] + if charged_env: + warnings.append( + "Cluster environment includes potentially charged standard residues outside the RESP/Hessian core: " + + ", ".join(charged_env[:8]) + ) + + return { + "target": get_resid_info(core.target), + "core_residues": [get_resid_info(residue) for residue in core.core_residues], + "auto_core_residues": [get_resid_info(residue) for residue in core.auto_core_residues], + "keep_residues": [get_resid_info(residue) for residue in core.manual_core_residues], + "environment_residues": [get_resid_info(residue) for residue in environment], + "donor_atoms": {f"{key[0]}{key[1]}{key[2]}": list(names) for key, names in core.donor_atoms.items()}, + "cutoff": float(cluster_cutoff), + "warnings": warnings, + } diff --git a/maple/function/dispatcher/parmfit/utils/MetalAA/report.py b/maple/function/dispatcher/parmfit/utils/MetalAA/report.py new file mode 100644 index 00000000..d8a63ea7 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/MetalAA/report.py @@ -0,0 +1,47 @@ +"""Usage: format MetalAA workflow status lines.""" + +from __future__ import annotations + +from typing import Optional + +from .config import MetalAbinitioConfig +from .artifacts import MetalArtifacts, MetalAtomTypeRow + + +def format_metal_start_lines( + config: MetalAbinitioConfig, + *, + large_charge: int, + large_mult: int, +) -> list[str]: + return [ + f" Target metal selector: {config.target}\n", + f" add_resid: {config.add_resid}\n", + f" cluster_cutoff: {config.cluster_cutoff:.2f} A\n", + f" donor_cutoff: {config.donor_cutoff:.2f} A\n", + f" water model: {config.watm}\n", + f" protein model: {config.prom}\n", + f" ion parameter set: {config.ionm}\n", + f" metal site charge/mult: {config.charge} {config.mult}\n", + f" metal oxidation: {config.oxy if config.oxy is not None else config.charge}\n", + f" large model charge/mult: {large_charge} {large_mult}\n", + f" chgmod: {config.resp.chgmod}\n", + f" fixchg_resids: {config.resp.fixchg_resids}\n", + f" QM method: {config.resp.qm.theory}/{config.resp.qm.basis}\n", + ] + + +def format_metal_final_lines( + *, + artifacts: MetalArtifacts, + atom_type_rows: list[MetalAtomTypeRow] | None = None, + ion_frcmods: list[str] | None = None, + metal_formal_charge: int | None = None, + metal_fitted_charge: float | None = None, + bonded_warning: Optional[str] = None, + external_residues: list[str] | None = None, + stage_timings: list[tuple[str, float]] | None = None, +) -> list[str]: + del artifacts, atom_type_rows, ion_frcmods, metal_formal_charge + del metal_fitted_charge, bonded_warning, external_residues, stage_timings + return [" [MetalAA] route completed; final summary follows.\n"] diff --git a/maple/function/dispatcher/parmfit/utils/MetalAA/workflow.py b/maple/function/dispatcher/parmfit/utils/MetalAA/workflow.py new file mode 100644 index 00000000..35e9aec4 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/MetalAA/workflow.py @@ -0,0 +1,645 @@ +"""Usage: run the MetalAA abinitio parameterization workflow.""" + +from __future__ import annotations + +from contextlib import contextmanager +from dataclasses import dataclass, field +import os +from time import perf_counter +from typing import Callable, Optional + +import numpy as np + +from .. import interface +from ..Seminario import apply_seminario +from ..mSeminario import apply_mseminario +from ..model import build_bond_angle_terms, flatten_model_atoms, infer_bond_pairs, model_to_atoms, update_model_from_atoms +from ..QMInterface import build_qm_reference_runner +from ..runtime import copy_thresholds, get_cartesian_hessian, optimize_model_geometry, parmfit_work_prefix, run_resp_pipeline +from ..structure import ( + METAL_SITE_DONOR_ELEMENTS, + get_atom_xyz, + get_resid_key, + get_resid_label, + residue_sort_key, +) +from .charges import infer_model_charge, project_resp_charges_onto_site_model, residue_net_charge +from .config import MetalAbinitioConfig +from .recognize import MetalSiteSelection, apply_cfmol2_templates, build_cofactor_orig_frcmods, find_metal_site_core +from .artifacts import MetalArtifacts, MetalSiteTyping, plan_metal_artifacts, write_large_pdb, write_site_frcmod, write_site_model_files +from .models import MetalModelBundle, build_metal_model_bundle, build_metal_site_model +from .report import format_metal_final_lines, format_metal_start_lines + + +@contextmanager +def _timed_stage(stage_timings: list[tuple[str, float]], label: str): + start = perf_counter() + try: + yield + finally: + stage_timings.append((label, perf_counter() - start)) + + +@dataclass(frozen=True) +class MetalWorkflowResult: + selection: MetalSiteSelection + large_model: dict + site_model: dict + artifacts: MetalArtifacts + site_typing: MetalSiteTyping + bonded_warning: Optional[str] = None + stage_timings: list[tuple[str, float]] = field(default_factory=list) + + @property + def core_info(self) -> dict: + return self.selection.to_dict() + + @property + def files(self) -> dict[str, str]: + return self.artifacts.files + + @property + def resp_files(self) -> dict[str, str]: + return self.artifacts.resp_files + + +@dataclass(frozen=True) +class _OptimizedCore: + selection: MetalSiteSelection + core_residues: list[dict] + donor_atoms: dict[tuple[str, int, str], list[str]] + target_key: tuple[str, int, str] + target_residue: dict + metal_atom: dict + + +@dataclass(frozen=True) +class _RespProblem: + bond_pairs: list[tuple[int, int]] + charge_groups: list[tuple[list[int], float]] + + +@dataclass(frozen=True) +class _SiteExport: + site_pdb_path: str + site_mol2_path: str + site_typing: MetalSiteTyping + + +@dataclass(frozen=True) +class _BondedResult: + frcmod_path: str + bonded_warning: Optional[str] + + +def _annotate_target_ion_formal_charge(model: dict, target_key: tuple[str, int, str] | None, formal_charge: int) -> None: + for residue in model["residues"]: + if residue.get("kind") == "ion" and get_resid_key(residue) == target_key: + residue["formal_charge"] = int(formal_charge) + + +def _atom_entries_by_residue(model: dict) -> dict[tuple[str, int, str], list[tuple[int, dict]]]: + grouped: dict[tuple[str, int, str], list[tuple[int, dict]]] = {} + for atom_index, (residue, atom) in enumerate(flatten_model_atoms(model), start=1): + grouped.setdefault(get_resid_key(residue), []).append((atom_index, atom)) + return grouped + + +def _single_atom_residue_atom(residue: dict, *, label: str) -> dict: + if len(residue.get("atoms", [])) != 1: + raise ValueError(f"{label} must be a single-atom residue.") + return residue["atoms"][0] + + +def _bond_pairs_from_names( + name_pairs, + entries: list[tuple[int, dict]], + *, + label: str, +) -> list[tuple[int, int]]: + index_by_name = {atom["name"]: atom_index for atom_index, atom in entries} + pairs: set[tuple[int, int]] = set() + for left_name, right_name in name_pairs: + try: + left_index = index_by_name[left_name] + right_index = index_by_name[right_name] + except KeyError as exc: + raise ValueError(f"{label} cfmol2 bond references unknown atom {exc.args[0]!r}.") from exc + pairs.add(tuple(sorted((left_index, right_index)))) + return sorted(pairs) + + +def _remap_terms_to_site_model(large_model: dict, site_model: dict, bond_terms, angle_terms): + large_to_site_index: dict[int, int] = {} + site_atoms_by_residue = _atom_entries_by_residue(site_model) + for residue_key, large_entries in _atom_entries_by_residue(large_model).items(): + site_entries = site_atoms_by_residue.get(residue_key) + if site_entries is None: + continue + if len(large_entries) != len(site_entries): + raise ValueError( + f"MetalAA term remap atom count mismatch for residue {residue_key}: " + f"large_model has {len(large_entries)} atoms, site_model has {len(site_entries)}." + ) + large_names = [atom["name"] for _atom_index, atom in large_entries] + site_names = [atom["name"] for _atom_index, atom in site_entries] + if large_names != site_names: + raise ValueError( + f"MetalAA term remap atom order mismatch for residue {residue_key}: " + f"large_model atoms {large_names}, site_model atoms {site_names}." + ) + for (large_index, _large_atom), (site_index, _site_atom) in zip(large_entries, site_entries, strict=True): + large_to_site_index[large_index] = site_index + + def mapped_atoms(atom_indices: tuple[int, ...]) -> tuple[int, ...] | None: + mapped: list[int] = [] + for atom_index in atom_indices: + site_index = large_to_site_index.get(atom_index) + if site_index is None: + return None + mapped.append(site_index) + return tuple(mapped) + + mapped_bonds = [] + for bond in bond_terms: + atoms = mapped_atoms(bond.atoms) + if atoms is None: + continue + mapped_bonds.append( + type(bond)( + atoms=atoms, + atom_types=bond.atom_types, + kBond=bond.kBond, + rEq=bond.rEq, + ) + ) + + mapped_angles = [] + for angle in angle_terms: + atoms = mapped_atoms(angle.atoms) + if atoms is None: + continue + mapped_angles.append( + type(angle)( + atoms=atoms, + atom_types=angle.atom_types, + kTheta=angle.kTheta, + thetaEq=angle.thetaEq, + ) + ) + return mapped_bonds, mapped_angles + + +def _external_residue_labels(structure: dict, managed_keys: set[tuple[str, int, str]]) -> list[str]: + labels: list[str] = [] + for residue in sorted(structure["residues"], key=residue_sort_key): + if residue.get("kind") not in {"ligand", "cofactor"}: + continue + if get_resid_key(residue) in managed_keys: + continue + labels.append(get_resid_label(residue)) + return labels + + +def _prepare_metal_large_model(structure: dict, config: MetalAbinitioConfig) -> tuple[MetalSiteSelection, MetalModelBundle]: + selection = find_metal_site_core( + structure, + target_residue=config.target_residue, + add_resid=config.add_resid, + set_bonded=config.set_bonded, + donor_cutoff=config.donor_cutoff, + ) + bundle = build_metal_model_bundle( + structure, + target=config.target, + add_resid=config.add_resid, + cluster_cutoff=config.cluster_cutoff, + donor_cutoff=config.donor_cutoff, + selection=selection, + ) + metal_formal_charge = config.oxy if config.oxy is not None else config.charge + _annotate_target_ion_formal_charge(bundle.large_model, bundle.large_model.get("target_key"), metal_formal_charge) + bundle.large_charge = infer_model_charge(config.charge, bundle.large_model) + bundle.large_mult = config.mult + bundle.large_model["charge"] = bundle.large_charge + bundle.large_model["mult"] = bundle.large_mult + return selection, bundle + + +def _reselect_optimized_core( + *, + bundle: MetalModelBundle, + selection: MetalSiteSelection, + config: MetalAbinitioConfig, +) -> _OptimizedCore: + target_key = bundle.large_model.get("target_key") + residues_by_key = {get_resid_key(residue): residue for residue in bundle.large_model["residues"]} + target_residue = residues_by_key.get(target_key) + if target_key is None or target_residue is None: + raise ValueError("Optimized large_model does not contain the target metal residue.") + metal_atom = _single_atom_residue_atom(target_residue, label="MetalAA target metal residue") + metal_xyz = get_atom_xyz(metal_atom) + manual_core_keys = {get_resid_key(residue) for residue in selection.manual_core_residues} + donor_atoms: dict[tuple[str, int, str], list[str]] = {} + auto_core_keys: set[tuple[str, int, str]] = set() + if config.set_bonded: + for residue_key, atom_names in selection.donor_atoms.items(): + residue = residues_by_key.get(residue_key) + if residue is None: + raise ValueError(f"Explicit MetalAA donor residue {residue_key!r} is absent from optimized large_model.") + residue_atom_names = {atom["name"] for atom in residue["atoms"]} + missing = sorted(set(atom_names) - residue_atom_names) + if missing: + joined = ", ".join(missing) + raise ValueError(f"Explicit MetalAA donor atom(s) missing after optimization for {residue_key!r}: {joined}.") + donor_atoms[residue_key] = list(atom_names) + if residue_key not in manual_core_keys: + auto_core_keys.add(residue_key) + else: + for residue in sorted(bundle.large_model["residues"], key=residue_sort_key): + residue_key = get_resid_key(residue) + if residue_key == target_key or residue.get("kind") in {"ion", "cap", "small_model"}: + continue + typed_nonprotein = residue.get("kind") in {"ligand", "cofactor"} and bool(residue.get("_cfmol2_path")) + if residue.get("kind") != "protein" and residue_key not in manual_core_keys and not typed_nonprotein: + continue + donor_names: list[str] = [] + for atom in residue["atoms"]: + if atom["element"].upper() not in METAL_SITE_DONOR_ELEMENTS: + continue + delta = get_atom_xyz(atom) - metal_xyz + if float(np.sqrt(np.dot(delta, delta))) <= config.donor_cutoff: + donor_names.append(atom["name"]) + if donor_names: + donor_atoms[residue_key] = sorted(set(donor_names)) + if (residue.get("kind") == "protein" or typed_nonprotein) and residue_key not in manual_core_keys: + auto_core_keys.add(residue_key) + + core_keys = {target_key} | manual_core_keys | auto_core_keys + donor_atoms = { + residue_key: atom_names + for residue_key, atom_names in donor_atoms.items() + if residue_key in core_keys + } + core_residues = [ + residue + for residue in sorted(bundle.large_model["residues"], key=residue_sort_key) + if get_resid_key(residue) in core_keys + ] + updated_selection = MetalSiteSelection( + target=target_residue, + core_residues=core_residues, + auto_core_residues=[ + residue + for residue in core_residues + if get_resid_key(residue) in auto_core_keys + ], + manual_core_residues=[ + residue + for residue in core_residues + if get_resid_key(residue) in manual_core_keys + ], + donor_atoms=donor_atoms, + warnings=list(selection.warnings), + donor_cutoff=config.donor_cutoff, + ) + bundle.selection = updated_selection + bundle.large_model["core_keys"] = [get_resid_key(residue) for residue in core_residues] + bundle.large_model["donor_atoms"] = dict(donor_atoms) + return _OptimizedCore( + selection=updated_selection, + core_residues=core_residues, + donor_atoms=donor_atoms, + target_key=target_key, + target_residue=target_residue, + metal_atom=metal_atom, + ) + + +def _build_large_resp_problem(bundle: MetalModelBundle, core: _OptimizedCore) -> _RespProblem: + flattened_large = flatten_model_atoms(bundle.large_model) + index_by_residue_atom = { + (get_resid_key(residue), atom["name"]): atom_index + for atom_index, (residue, atom) in enumerate(flattened_large, start=1) + } + large_entries_by_residue = _atom_entries_by_residue(bundle.large_model) + core_keys = {get_resid_key(residue) for residue in core.core_residues} + charge_groups: list[tuple[list[int], float]] = [] + for residue in sorted(bundle.large_model["residues"], key=residue_sort_key): + residue_key = get_resid_key(residue) + if residue_key in core_keys: + continue + atom_indices = [atom_index for atom_index, _atom in large_entries_by_residue[residue_key]] + if residue.get("kind") in {"ligand", "cofactor"} and not { + "formal_charge", + "net_charge", + }.intersection(residue): + raise ValueError( + f"Non-site residue {get_resid_label(residue)}:{residue['resname']} " + "requires a ligand/NCAA template or an explicit formal_charge." + ) + target_charge = residue_net_charge(residue) + charge_groups.append((atom_indices, float(target_charge))) + + metal_index = index_by_residue_atom[(core.target_key, core.metal_atom["name"])] + metal_indices = { + atom_index + for atom_index, (residue, _atom) in enumerate(flattened_large, start=1) + if get_resid_key(residue) == core.target_key + } + donor_metal_pairs: set[tuple[int, int]] = set() + for donor_key, atom_names in core.donor_atoms.items(): + for atom_name in atom_names: + donor_index = index_by_residue_atom.get((donor_key, atom_name)) + if donor_index is not None: + donor_metal_pairs.add(tuple(sorted((donor_index, metal_index)))) + + large_bond_pairs_set: set[tuple[int, int]] = set() + typed_cofactor_atom_indices: set[int] = set() + for residue in bundle.large_model["residues"]: + name_pairs = residue.get("_cfmol2_bond_name_pairs") + if not name_pairs: + continue + entries = large_entries_by_residue[get_resid_key(residue)] + typed_cofactor_atom_indices.update(atom_index for atom_index, _atom in entries) + large_bond_pairs_set.update( + _bond_pairs_from_names( + name_pairs, + entries, + label=get_resid_label(residue), + ) + ) + for left, right in infer_bond_pairs(bundle.large_model, source_structure=bundle.large_model): + pair = tuple(sorted((left, right))) + if typed_cofactor_atom_indices.intersection(pair): + continue + if metal_indices.intersection(pair): + continue + large_bond_pairs_set.add(pair) + large_bond_pairs_set.update(donor_metal_pairs) + return _RespProblem( + bond_pairs=sorted(large_bond_pairs_set), + charge_groups=charge_groups, + ) + + +def _export_metal_site_model( + *, + structure: dict, + bundle: MetalModelBundle, + core: _OptimizedCore, + resp_result, + artifacts: MetalArtifacts, + config: MetalAbinitioConfig, +) -> _SiteExport: + bundle.site_model = build_metal_site_model( + bundle.large_model, + core.core_residues, + donor_atoms=core.donor_atoms, + ) + metal_formal_charge = config.oxy if config.oxy is not None else config.charge + _annotate_target_ion_formal_charge(bundle.site_model, bundle.site_model.get("target_key"), metal_formal_charge) + bundle.site_model, charge_warnings = project_resp_charges_onto_site_model(bundle.site_model, resp_result.model) + site_charge = infer_model_charge(config.charge, bundle.site_model) + resp_charge_sum = sum( + float(atom.get("charge", 0.0)) + for residue in bundle.site_model["residues"] + for atom in residue["atoms"] + ) + if abs(resp_charge_sum - float(site_charge)) > 1.0e-4: + raise ValueError( + f"Site-model RESP charge {resp_charge_sum:.6f} does not match " + f"integer target {site_charge:d}." + ) + bundle.site_model["charge"] = site_charge + bundle.site_model["mult"] = config.mult + bundle.site_model["warnings"] = list(bundle.large_model.get("warnings", [])) + charge_warnings + artifacts.files["gaussian_input"] = resp_result.files["gaussian_input"] + artifacts.resp_files.clear() + artifacts.resp_files.update(resp_result.resp_files) + site_pdb_path, site_mol2_path, site_typing = write_site_model_files( + artifacts, + structure=structure, + site_model=bundle.site_model, + watm=config.watm, + ionm=config.ionm, + prom=config.prom, + cofactor_frcmods=artifacts.cofactor_frcmods, + cofactor_frcmod_by_residue=artifacts.cofactor_frcmod_by_residue, + ) + return _SiteExport( + site_pdb_path=site_pdb_path, + site_mol2_path=site_mol2_path, + site_typing=site_typing, + ) + + +def _export_metal_bonded_frcmod( + *, + source_atoms, + bundle: MetalModelBundle, + resp_problem: _RespProblem, + artifacts: MetalArtifacts, + site_typing: MetalSiteTyping, + stage_timings: list[tuple[str, float]], + bonded_method: str, + output: str, + qm_hessian=None, + qm_runner=None, + vib_scale: float = 1.0, +) -> _BondedResult: + large_atoms = model_to_atoms(bundle.large_model, charge=bundle.large_charge, mult=bundle.large_mult) + copy_thresholds(source_atoms, large_atoms) + large_atoms.calc = source_atoms.calc + if qm_runner is None and not hasattr(large_atoms.calc, "get_hessian"): + raise ValueError( + "Attached calculator does not provide get_hessian(), which is required for metal bond/angle fitting." + ) + + with _timed_stage(stage_timings, "Hessian evaluation"): + if qm_hessian is not None: + hessian = qm_hessian + elif qm_runner is not None: + qm_freq = qm_runner.opt_frequency( + large_atoms, + f"{parmfit_work_prefix(output, 'qm')}_metal_large", + ) + if qm_freq.hessian is None: + raise ValueError("QM opt-frequency job did not provide a Cartesian Hessian.") + hessian = qm_freq.hessian + else: + hessian = get_cartesian_hessian(large_atoms) + large_bond_terms, large_angle_terms = build_bond_angle_terms( + bundle.large_model, + source_structure=bundle.large_model, + bond_pairs=resp_problem.bond_pairs, + ) + label = "Seminario" if bonded_method == "seminario" else "mSeminario" + apply_bonded = apply_seminario if bonded_method == "seminario" else apply_mseminario + bonded_warning: Optional[str] = None + try: + apply_bonded(large_atoms, hessian, large_bond_terms, large_angle_terms, vib_scale) + except (ZeroDivisionError, ValueError, FloatingPointError) as exc: + bonded_warning = ( + f"{label} fitting could not determine all metal-related bond/angle force constants " + f"from the supplied Hessian: {exc}" + ) + bond_terms, angle_terms = _remap_terms_to_site_model( + bundle.large_model, + bundle.site_model, + large_bond_terms, + large_angle_terms, + ) + frcmod_path = write_site_frcmod( + artifacts, + site_model=bundle.site_model, + bond_terms=bond_terms, + angle_terms=angle_terms, + site_typing=site_typing, + ) + return _BondedResult(frcmod_path=frcmod_path, bonded_warning=bonded_warning) + + +def run_metal_abinitio( + *, + output: str, + source_atoms, + structure: dict, + config: MetalAbinitioConfig, + log_info: Callable[[list], None], +) -> MetalWorkflowResult: + stage_timings: list[tuple[str, float]] = [] + qm_runner = build_qm_reference_runner(config.qm) + artifacts = plan_metal_artifacts(output) + cofactor_templates = apply_cfmol2_templates(structure, config.cfmol2) + cofactor_frcmod_by_residue = build_cofactor_orig_frcmods(output, cofactor_templates) + artifacts.cofactor_frcmod_by_residue.clear() + artifacts.cofactor_frcmod_by_residue.update(cofactor_frcmod_by_residue) + artifacts.cofactor_frcmods.clear() + artifacts.cofactor_frcmods.extend(cofactor_frcmod_by_residue.values()) + with _timed_stage(stage_timings, "site selection/model build"): + selection, bundle = _prepare_metal_large_model(structure, config) + + log_info(format_metal_start_lines(config, large_charge=bundle.large_charge, large_mult=bundle.large_mult)) + write_large_pdb(artifacts, bundle.large_model, optimized=False) + log_info([" [MetalAA] large-model input written.\n"]) + qm_large_hessian = None + + log_info([" [MetalAA] MLIP large-model optimization ...\n"]) + with _timed_stage(stage_timings, "large optimization"): + bundle.large_model = optimize_model_geometry( + bundle.large_model, + output=output, + source_atoms=source_atoms, + max_iter=config.opt_max_iter, + max_step=config.opt_max_step, + failure_message="Metal-site optimization did not converge for large_model.", + ) + if qm_runner is not None: + log_info([" [MetalAA] QM reference optimization ...\n"]) + qm_atoms = model_to_atoms(bundle.large_model, charge=bundle.large_charge, mult=bundle.large_mult) + qm_result = qm_runner.opt_frequency(qm_atoms, f"{parmfit_work_prefix(output, 'qm')}_metal_large") + qm_large_hessian = qm_result.hessian + if qm_large_hessian is None: + raise ValueError("QM opt-frequency job did not provide a Cartesian Hessian.") + bundle.large_model = update_model_from_atoms(bundle.large_model, qm_result.atoms) + metal_formal_charge = config.oxy if config.oxy is not None else config.charge + _annotate_target_ion_formal_charge(bundle.large_model, bundle.large_model.get("target_key"), metal_formal_charge) + write_large_pdb(artifacts, bundle.large_model, optimized=True) + + core = _reselect_optimized_core( + bundle=bundle, + selection=selection, + config=config, + ) + selection = core.selection + resp_problem = _build_large_resp_problem(bundle, core) + + log_info([" [MetalAA] large-model RESP ...\n"]) + resp_wfn = None + if ( + qm_runner is not None + and config.resp.qm.backend == "gaussian" + and config.qm.qm_engine in {"gaussian", "g16", "g09"} + ): + opt_theory, opt_basis = (part.strip() for part in config.qm.opt_level.strip().split("/", 1)) + if config.resp.qm.theory == opt_theory and config.resp.qm.basis == opt_basis: + resp_wfn = getattr(qm_runner, "last_wfn_path", None) + with _timed_stage(stage_timings, "large RESP"): + with _timed_stage(stage_timings, "large RESP/Gaussian ESP"): + resp_result = run_resp_pipeline( + output=output, + model=bundle.large_model, + bond_pairs=resp_problem.bond_pairs, + total_charge=bundle.large_charge, + multiplicity=bundle.large_mult, + chgmod=config.resp.chgmod, + fixchg_resids=config.resp.fixchg_resids, + qm=config.resp.qm, + label="metal_large_resp", + watm=config.watm, + prom=config.prom, + charge_groups=resp_problem.charge_groups, + wfn_path=resp_wfn, + ) + + with _timed_stage(stage_timings, "site export"): + site_export = _export_metal_site_model( + structure=structure, + bundle=bundle, + core=core, + resp_result=resp_result, + artifacts=artifacts, + config=config, + ) + log_info([" [MetalAA] site files written.\n"]) + + bonded_label = "Seminario" if config.bonded == "seminario" else "mSeminario" + hessian_source = "QM Hessian" if qm_large_hessian is not None else "MLIP Hessian" + log_info([f" [MetalAA] {hessian_source} + {bonded_label} + final frcmod ...\n"]) + with _timed_stage(stage_timings, f"Hessian/{bonded_label}/frcmod export"): + bonded = _export_metal_bonded_frcmod( + source_atoms=source_atoms, + bundle=bundle, + resp_problem=resp_problem, + artifacts=artifacts, + site_typing=site_export.site_typing, + stage_timings=stage_timings, + bonded_method=config.bonded, + output=output, + qm_hessian=qm_large_hessian, + qm_runner=qm_runner, + vib_scale=config.vib_scale, + ) + log_info([" [MetalAA] final parameter files written.\n"]) + log_info([" [MetalAA] running tleap validation ...\n"]) + with _timed_stage(stage_timings, "tleap validation"): + interface.run_tleap( + artifacts.files["tleap_input"], + workdir=os.path.dirname(artifacts.files["tleap_input"]) or ".", + ) + log_info( + format_metal_final_lines( + artifacts=artifacts, + atom_type_rows=site_export.site_typing.atom_type_rows, + ion_frcmods=site_export.site_typing.ion_frcmods, + metal_formal_charge=site_export.site_typing.metal_formal_charge, + metal_fitted_charge=site_export.site_typing.metal_fitted_charge, + bonded_warning=bonded.bonded_warning, + external_residues=_external_residue_labels( + structure, + {get_resid_key(residue) for residue in bundle.selection.core_residues}, + ), + stage_timings=stage_timings, + ) + ) + + return MetalWorkflowResult( + selection=selection, + large_model=bundle.large_model, + site_model=bundle.site_model, + artifacts=artifacts, + site_typing=site_export.site_typing, + bonded_warning=bonded.bonded_warning, + stage_timings=list(stage_timings), + ) diff --git a/maple/function/dispatcher/parmfit/utils/NCAA/__init__.py b/maple/function/dispatcher/parmfit/utils/NCAA/__init__.py new file mode 100644 index 00000000..fc5f80a8 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/NCAA/__init__.py @@ -0,0 +1,4 @@ +"""Usage: expose the public NCAA workflow API.""" + +from .config import NCAAAbinitioConfig, parse_ncaa_abinitio_config +from .workflow import NCAAWorkflowResult, run_ncaa_abinitio diff --git a/maple/function/dispatcher/parmfit/utils/NCAA/artifacts.py b/maple/function/dispatcher/parmfit/utils/NCAA/artifacts.py new file mode 100644 index 00000000..d3484b87 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/NCAA/artifacts.py @@ -0,0 +1,946 @@ +"""Usage: build and write NCAA Amber templates, remapped parameters, and artifacts.""" + +from __future__ import annotations + +from collections import Counter +from dataclasses import dataclass +from typing import NamedTuple +import math +import os +import re +import shutil + +from .. import interface +from ..amber_templates import required_template_leaprcs +from ..chargefit import ChargeFitResult +from ..ionparams import infer_ion_frcmod_name +from ..model import write_model_pdb +from ..outputparm import allocate_maple_atom_types, format_tleap_add_atom_types +from ..readparm import Angle, Bond, Dihedral, Improper, Nonbond, CorrectionParameterSet, FrcmodDB, Mol2Atom, Mol2Topology +from ..runtime import parmfit_output_dir, parmfit_workdir +from ..structure import copy_residue, covalent_cutoff, get_atom_xyz, get_resid_key, residue_sort_key, search_atom +from .config import NCAAAbinitioConfig +from .models import NCAAConformer, build_residue_local_adjacency, infer_mainchain_names, infer_terminal_omit_names + + +# --------------------------------------------------------------------------- +# Records and Paths +# --------------------------------------------------------------------------- + + +@dataclass(frozen=True) +class NCAAAmberArtifacts: + capped_mol2: str + gaff2_mol2: str + ac: str + mc: str + prepin: str + refined_prepin: str + res: str + newpdb: str + frcmod: str + refined_frcmod: str + + +@dataclass(frozen=True) +class NCAAArtifacts: + amber: NCAAAmberArtifacts + target_capped_pdb: str + tleap_pdb: str + tleap_input: str + conformer_capped_pdbs: dict[str, str] + + @property + def files(self) -> dict[str, str]: + return { + "target_capped_pdb": self.target_capped_pdb, + "tleap_pdb": self.tleap_pdb, + "tleap_input": self.tleap_input, + "capped_mol2": self.amber.capped_mol2, + "gaff2_mol2": self.amber.gaff2_mol2, + "ac": self.amber.ac, + "mc": self.amber.mc, + "prepin": self.amber.prepin, + "refined_prepin": self.amber.refined_prepin, + "res": self.amber.res, + "newpdb": self.amber.newpdb, + "frcmod": self.amber.frcmod, + "refined_frcmod": self.amber.refined_frcmod, + **{f"{label}_capped_pdb": path for label, path in self.conformer_capped_pdbs.items()}, + } + + +@dataclass(frozen=True) +class NCAAAmberBuildBundle: + workdir: str + final_dir: str + interface_cfg: dict[str, object] + mainchain_path: str + typed_mol2_result: object + antechamber_result: object + prepgen_result: object + parmchk_result: object + + +class AtomTypeRow(NamedTuple): + atom_name: str + element: str + old_type: str + maple_type: str + resp_charge: float + + +@dataclass(frozen=True) +class NCAAExportBundle: + amber: NCAAAmberArtifacts + atom_type_rows: list[AtomTypeRow] + artifacts: NCAAArtifacts + + +@dataclass(frozen=True) +class _MapleResidueMapping: + prepin_lines: list[str] + prepin_atom_names: list[str] + atom_type_rows: list[AtomTypeRow] + name_to_global_index: dict[str, int] + global_to_local_index: dict[int, int] + global_to_maple_type: dict[int, str] + maple_mass_params: dict[str, float] + + +# --------------------------------------------------------------------------- +# AmberTools Build +# --------------------------------------------------------------------------- + + +def _run_ambertools_build( + *, + output: str, + representative_model: dict, + charged_residue: dict, + charge_result: ChargeFitResult, + config: NCAAAbinitioConfig, +) -> NCAAAmberBuildBundle: + workdir = parmfit_workdir(output, "ncaa") + final_dir = parmfit_output_dir(output) + interface_cfg = { + "residue_name": config.rn, + "net_charge": config.charge, + "multiplicity": config.mult, + } + source_mol2 = os.path.basename(charge_result.work_mol2) + target_chg = os.path.basename(charge_result.files["target_chg"]) + typed_mol2_result = interface.run_antechamber( + source_mol2, + interface_cfg, + workdir, + input_format="mol2", + output_format="mol2", + charge_mode="rc", + charge_file=target_chg, + ) + antechamber_result = interface.run_antechamber( + source_mol2, + interface_cfg, + workdir, + input_format="mol2", + charge_mode="rc", + charge_file=target_chg, + ) + + segment_sizes = representative_model["segment_sizes"] + ac_names = interface.read_ac_names(antechamber_result.ac_path) + n_ace = segment_sizes["ace"] + n_res = segment_sizes["residue"] + ace_names = ac_names[:n_ace] + nme_names = ac_names[n_ace + n_res :] + + mainchain_path = os.path.join(workdir, f"{config.rn}.mc") + interface.write_mainchain_mc( + mainchain_path, + ace_names, + nme_names, + head="N", + tail="C", + mainchain=infer_mainchain_names(charged_residue), + charge=config.charge, + extra_omit_names=infer_terminal_omit_names(charged_residue), + ) + + prepgen_result = interface.run_prepgen( + os.path.basename(antechamber_result.ac_path), + os.path.basename(mainchain_path), + interface_cfg, + workdir, + ) + parmchk_result = interface.run_parmchk2( + os.path.basename(prepgen_result.prepin_path), + interface_cfg, + False, + workdir, + ) + return NCAAAmberBuildBundle( + workdir=workdir, + final_dir=final_dir, + interface_cfg=interface_cfg, + mainchain_path=mainchain_path, + typed_mol2_result=typed_mol2_result, + antechamber_result=antechamber_result, + prepgen_result=prepgen_result, + parmchk_result=parmchk_result, + ) + + +def _materialize_amber_artifacts( + *, + build: NCAAAmberBuildBundle, + charge_result: ChargeFitResult, + config: NCAAAbinitioConfig, +) -> NCAAAmberArtifacts: + final_prepin = os.path.join(build.final_dir, f"{config.rn}.prepin") + final_frcmod = os.path.join(build.final_dir, f"{config.rn}.frcmod") + shutil.copyfile(build.prepgen_result.prepin_path, final_prepin) + shutil.copyfile(build.parmchk_result.frcmod_path, final_frcmod) + return NCAAAmberArtifacts( + capped_mol2=charge_result.work_mol2, + gaff2_mol2=build.typed_mol2_result.ac_path, + ac=build.antechamber_result.ac_path, + mc=build.mainchain_path, + prepin=final_prepin, + refined_prepin=os.path.join(build.final_dir, f"{config.rn}_maple.prepin"), + res=build.prepgen_result.res_path, + newpdb=build.prepgen_result.newpdb_path, + frcmod=final_frcmod, + refined_frcmod=os.path.join(build.final_dir, f"{config.rn}_maple.frcmod"), + ) + + +def build_ncaa_amber_artifacts( + *, + output: str, + representative_model: dict, + charged_residue: dict, + charge_result: ChargeFitResult, + config: NCAAAbinitioConfig, +) -> NCAAAmberArtifacts: + build = _run_ambertools_build( + output=output, + representative_model=representative_model, + charged_residue=charged_residue, + charge_result=charge_result, + config=config, + ) + return _materialize_amber_artifacts( + build=build, + charge_result=charge_result, + config=config, + ) + + +# --------------------------------------------------------------------------- +# Export Files +# --------------------------------------------------------------------------- + + +def export_ncaa_artifacts( + output: str, + *, + amber: NCAAAmberArtifacts, + representative_model: dict, + conformers: list[NCAAConformer], + config: NCAAAbinitioConfig, + atom_type_rows: list[AtomTypeRow], + structure: dict, + target_residue: dict, +) -> NCAAArtifacts: + workdir = parmfit_workdir(output, "ncaa") + base = os.path.splitext(os.path.basename(output))[0] + artifacts = NCAAArtifacts( + amber=amber, + target_capped_pdb=os.path.join(workdir, f"{base}_capped_target.pdb"), + tleap_pdb=os.path.join(parmfit_output_dir(output), f"{base}_ncaa_tleap.pdb"), + tleap_input=os.path.join(parmfit_output_dir(output), f"{base}_ncaa_tleap.in"), + conformer_capped_pdbs={ + conformer.label: os.path.join(workdir, f"{base}_{conformer.label}_capped_opt.pdb") + for conformer in conformers + }, + ) + for conformer in conformers: + write_model_pdb(artifacts.conformer_capped_pdbs[conformer.label], conformer.model) + write_model_pdb(artifacts.target_capped_pdb, representative_model) + write_ncaa_tleap_pdb( + artifacts.tleap_pdb, + structure=structure, + target_residue=target_residue, + rn=config.rn, + ) + write_ncaa_tleap_input( + artifacts.tleap_input, + amber=amber, + atom_type_rows=atom_type_rows, + prepared_pdb_name=os.path.basename(artifacts.tleap_pdb), + base=base, + prom=config.prom, + watm=config.watm, + ionm=config.ionm, + template_leaprcs=required_template_leaprcs(structure["residues"], config.prom), + ) + return artifacts + + +def write_ncaa_tleap_pdb( + path: str, + *, + structure: dict, + target_residue: dict, + rn: str, +) -> str: + target_key = get_resid_key(target_residue) + residues = [] + for new_resseq, residue in enumerate(sorted(structure["residues"], key=residue_sort_key), start=1): + copied = copy_residue(residue, resname=rn) if get_resid_key(residue) == target_key else copy_residue(residue) + copied["resseq"] = new_resseq + residues.append(copied) + write_model_pdb(path, {"name": "ncaa_tleap_model", "residues": residues}) + return path + + +def write_ncaa_tleap_input( + path: str, + *, + amber: NCAAAmberArtifacts, + atom_type_rows: list["AtomTypeRow"], + prepared_pdb_name: str, + base: str, + prom: str = "ff14SB", + watm: str = "tip3p", + ionm: str = "12_6", + template_leaprcs: list[str] | None = None, +) -> None: + lines = [ + f"source leaprc.protein.{prom}\n", + "source leaprc.gaff2\n", + f"source leaprc.water.{watm}\n", + ] + lines[1:1] = [f"source {leaprc}\n" for leaprc in template_leaprcs or ()] + lines.extend( + format_tleap_add_atom_types( + [(row.atom_name, row.element, row.old_type, row.maple_type) for row in atom_type_rows] + ) + ) + lines.extend( + [ + f"loadamberprep {os.path.basename(amber.refined_prepin)}\n", + f"loadamberparams {os.path.basename(amber.refined_frcmod)}\n", + f"loadamberparams {infer_ion_frcmod_name(watm=watm, ionm=ionm, residue='Na')}\n", + f"mol = loadpdb {prepared_pdb_name}\n", + "check mol\n", + "charge mol\n", + f"solvatebox mol {'SPCBOX' if watm == 'spce' else watm.upper() + 'BOX'} 10.0\n", + "addions mol Na+ 0\n", + "addions mol Cl- 0\n", + f"savepdb mol {base}_ncaa_solvated.pdb\n", + f"saveamberparm mol {base}_ncaa.prmtop {base}_ncaa.inpcrd\n", + "quit\n", + ] + ) + with open(path, "w", encoding="utf-8") as handle: + handle.writelines(lines) + + +# --------------------------------------------------------------------------- +# FRCMOD Merge and Remap +# --------------------------------------------------------------------------- + + +_PREPIN_ATOM_RE = re.compile(r"^(\s*\d+\s+)(\S+)(\s+)(\S+)(\s+.*)$") + + +def _replace_prepin_atom_fields(raw: str, new_name: str, new_type: str) -> str: + match = _PREPIN_ATOM_RE.match(raw.rstrip("\n")) + if match is None: + raise ValueError(f"Could not rewrite prepin atom fields for line: {raw.rstrip()}") + prefix, old_name, name_sep, old_type, suffix = match.groups() + name_width = max(len(old_name), len(new_name)) + return f"{prefix}{new_name:<{name_width}}{name_sep}{new_type:<{len(old_type)}}{suffix}\n" + + +def _insert_frcmod_section_lines(frcmod_path: str, extra_sections: dict[str, list[str]]) -> None: + if not any(extra_sections.values()): + return + + with open(frcmod_path, "r", encoding="utf-8") as handle: + lines = handle.readlines() + + section_end: dict[str, int] = {} + current: str | None = None + for index, line in enumerate(lines): + stripped = line.strip() + if stripped in {"MASS", "BOND", "ANGLE", "DIHE", "IMPROPER", "NONBON"}: + if current is not None: + section_end[current] = index + current = stripped + elif stripped == "" and current is not None: + section_end[current] = index + current = None + if current is not None: + section_end[current] = len(lines) + + output: list[str] = [] + for index, line in enumerate(lines): + for section in ("BOND", "ANGLE", "DIHE"): + if index == section_end.get(section): + output.extend(extra_sections.get(section, ())) + output.append(line) + for section in ("BOND", "ANGLE", "DIHE"): + if section_end.get(section) == len(lines): + if output and not output[-1].endswith("\n"): + output[-1] += "\n" + output.extend(extra_sections.get(section, ())) + + with open(frcmod_path, "w", encoding="utf-8") as handle: + handle.writelines(output) + + +def _prepin_atom_rows(prepin_lines: list[str]) -> list[tuple[int, list[str]]]: + rows: list[tuple[int, list[str]]] = [] + for line_index, raw in enumerate(prepin_lines): + parts = raw.split() + if len(parts) < 11 or parts[1] == "DUMM": + continue + try: + int(parts[0]) + float(parts[10]) + except (ValueError, IndexError): + continue + rows.append((line_index, parts)) + return rows + + +def _build_maple_residue_mapping( + *, + amber: NCAAAmberArtifacts, + representative_model: dict, + charged_residue: dict, + parameter_set: CorrectionParameterSet, +) -> _MapleResidueMapping: + with open(amber.prepin, "r", encoding="utf-8", errors="replace") as handle: + prepin_lines = handle.readlines() + prepin_atom_rows = _prepin_atom_rows(prepin_lines) + prepin_atom_names = [parts[1] for _, parts in prepin_atom_rows] + + residue_atoms = sorted(charged_residue["atoms"], key=lambda atom: atom["serial"]) + residue_atom_names = [atom["name"] for atom in residue_atoms] + if Counter(prepin_atom_names) != Counter(residue_atom_names): + prepin_name_keys = [str(name).strip().upper() for name in prepin_atom_names] + residue_name_keys = [str(name).strip().upper() for name in residue_atom_names] + if ( + Counter(prepin_name_keys) != Counter(residue_name_keys) + or len(set(prepin_name_keys)) != len(prepin_name_keys) + or len(set(residue_name_keys)) != len(residue_name_keys) + ): + raise ValueError( + "prepgen produced an invalid NCAA template: prepin atom names do not match the target residue atoms." + ) + residue_atom_by_key = {str(atom["name"]).strip().upper(): atom for atom in residue_atoms} + prepin_name_by_key = {str(name).strip().upper(): name for name in prepin_atom_names} + residue_start = int(representative_model["segment_sizes"]["ace"]) + 1 + name_to_global_index: dict[str, int] = {} + for offset, atom in enumerate(residue_atoms): + global_index = residue_start + offset + name_to_global_index[atom["name"]] = global_index + name_to_global_index[prepin_name_by_key[str(atom["name"]).strip().upper()]] = global_index + + existing_types = {atom.atom_type for atom in parameter_set.mol2.atoms} + maple_types = allocate_maple_atom_types(len(prepin_atom_rows), existing_types) + global_to_local_index: dict[int, int] = {} + global_to_maple_type: dict[int, str] = {} + maple_mass_params: dict[str, float] = {} + atom_type_rows: list[AtomTypeRow] = [] + canonical_prepin_atom_names: list[str] = [] + + for local_index, (line_index, parts) in enumerate(prepin_atom_rows, start=1): + name = parts[1] + global_index = name_to_global_index[name] + residue_atom = residue_atom_by_key[str(name).strip().upper()] + canonical_name = residue_atom["name"] + old_type = parameter_set.nonbonds[global_index - 1].atom_type + resp_charge = float(parameter_set.nonbonds[global_index - 1].charge) + maple_type = maple_types[local_index] + prepin_lines[line_index] = _replace_prepin_atom_fields( + prepin_lines[line_index], + canonical_name, + maple_type, + ) + canonical_prepin_atom_names.append(canonical_name) + atom_type_rows.append( + AtomTypeRow(canonical_name, residue_atom["element"], old_type, maple_type, resp_charge) + ) + global_to_local_index[global_index] = local_index + global_to_maple_type[global_index] = maple_type + maple_mass_params[maple_type] = parameter_set.frcmod.mass_params[old_type] + + return _MapleResidueMapping( + prepin_lines=prepin_lines, + prepin_atom_names=canonical_prepin_atom_names, + atom_type_rows=atom_type_rows, + name_to_global_index=name_to_global_index, + global_to_local_index=global_to_local_index, + global_to_maple_type=global_to_maple_type, + maple_mass_params=maple_mass_params, + ) + + +def _build_residue_parameter_set( + parameter_set: CorrectionParameterSet, + mapping: _MapleResidueMapping, +) -> CorrectionParameterSet: + residue_indices = set(mapping.global_to_local_index) + residue_mol2_atoms = [ + Mol2Atom( + atom_id=local_index, + name=name, + atom_type=mapping.global_to_maple_type[mapping.name_to_global_index[name]], + charge=parameter_set.nonbonds[mapping.name_to_global_index[name] - 1].charge, + ) + for local_index, name in enumerate(mapping.prepin_atom_names, start=1) + ] + residue_nonbonds = [ + Nonbond( + atom=mapping.global_to_local_index[global_index], + atom_type=mapping.global_to_maple_type[global_index], + charge=parameter_set.nonbonds[global_index - 1].charge, + rmin_half=parameter_set.nonbonds[global_index - 1].rmin_half, + epsilon=parameter_set.nonbonds[global_index - 1].epsilon, + ) + for global_index in sorted(mapping.global_to_local_index, key=mapping.global_to_local_index.get) + ] + residue_bonds = [ + Bond( + atoms=tuple(mapping.global_to_local_index[index] for index in bond.atoms), + atom_types=tuple(mapping.global_to_maple_type[index] for index in bond.atoms), + kBond=bond.kBond, + rEq=bond.rEq, + ) + for bond in parameter_set.bonds + if set(bond.atoms).issubset(residue_indices) + ] + residue_angles = [ + Angle( + atoms=tuple(mapping.global_to_local_index[index] for index in angle.atoms), + atom_types=tuple(mapping.global_to_maple_type[index] for index in angle.atoms), + kTheta=angle.kTheta, + thetaEq=angle.thetaEq, + ) + for angle in parameter_set.angles + if set(angle.atoms).issubset(residue_indices) + ] + residue_dihedrals = [ + Dihedral( + atoms=tuple(mapping.global_to_local_index[index] for index in dihedral.atoms), + atom_types=tuple(mapping.global_to_maple_type[index] for index in dihedral.atoms), + terms=list(dihedral.terms), + ) + for dihedral in parameter_set.dihedrals + if set(dihedral.atoms).issubset(residue_indices) + ] + residue_impropers = [ + Improper( + atoms=tuple(mapping.global_to_local_index[index] for index in improper.atoms), + atom_types=tuple(mapping.global_to_maple_type[index] for index in improper.atoms), + terms=list(improper.terms), + ) + for improper in parameter_set.impropers + if set(improper.atoms).issubset(residue_indices) + ] + return CorrectionParameterSet( + mol2=Mol2Topology( + atoms=residue_mol2_atoms, + bonds=[], + id_to_index={atom.atom_id: atom.atom_id for atom in residue_mol2_atoms}, + adjacency={}, + ), + frcmod=FrcmodDB(mass_params=dict(mapping.maple_mass_params)), + bonds=residue_bonds, + angles=residue_angles, + dihedrals=residue_dihedrals, + impropers=residue_impropers, + nonbonds=residue_nonbonds, + unmatched_bonds=[], + unmatched_angles=[], + unmatched_dihedrals=[], + unmatched_impropers=[], + unmatched_nonbonds=[], + ) + + +def write_ncaa_amber_files( + *, + amber: NCAAAmberArtifacts, + representative_model: dict, + charged_residue: dict, + final_parameter_set: CorrectionParameterSet, + structure: dict, + target_residue: dict, + prom: str = "ff14SB", +) -> list[AtomTypeRow]: + mapping = _build_maple_residue_mapping( + amber=amber, + representative_model=representative_model, + charged_residue=charged_residue, + parameter_set=final_parameter_set, + ) + with open(amber.refined_prepin, "w", encoding="utf-8") as handle: + handle.writelines(mapping.prepin_lines) + + residue_parameter_set = _build_residue_parameter_set(final_parameter_set, mapping) + interface.write_refined_frcmod( + residue_parameter_set, + amber.refined_frcmod, + mass_params=mapping.maple_mass_params, + remark="REMARK MAPLE ncaa refined frcmod", + ) + extra_sections = _generate_maple_crossterms( + residue=charged_residue, + name_to_global_index=mapping.name_to_global_index, + global_to_maple_type=mapping.global_to_maple_type, + structure=structure, + target_residue=target_residue, + prom=prom, + ) + _insert_frcmod_section_lines( + amber.refined_frcmod, + extra_sections, + ) + return mapping.atom_type_rows + + +def _uses_refined_parameters(config: NCAAAbinitioConfig) -> bool: + return config.bonded != "none" or bool(config.torsion.enabled) + + +def _select_amber_artifacts(amber: NCAAAmberArtifacts, *, use_refined_parameters: bool) -> NCAAAmberArtifacts: + if use_refined_parameters: + return amber + return NCAAAmberArtifacts( + capped_mol2=amber.capped_mol2, + gaff2_mol2=amber.gaff2_mol2, + ac=amber.ac, + mc=amber.mc, + prepin=amber.prepin, + refined_prepin=amber.prepin, + res=amber.res, + newpdb=amber.newpdb, + frcmod=amber.frcmod, + refined_frcmod=amber.frcmod, + ) + + +# --------------------------------------------------------------------------- +# Peptide Boundary Terms +# --------------------------------------------------------------------------- + + +def _dedupe_lines(lines: list[str]) -> list[str]: + seen: set[str] = set() + ordered: list[str] = [] + for line in lines: + if line in seen: + continue + seen.add(line) + ordered.append(line) + return ordered + + +def _fmt_bond(left: str, right: str, k: float, req: float, note: str) -> str: + return f"{left:<2s}-{right:<2s} {k:7.3f} {req:6.4f} {note}\n" + + +def _fmt_angle(left: str, center: str, right: str, k: float, theta: float, note: str) -> str: + return f"{left:<2s}-{center:<2s}-{right:<2s} {k:7.3f} {theta:7.3f} {note}\n" + + +def _fmt_dihedral( + left: str, + center1: str, + center2: str, + right: str, + terms: list[tuple[int, float, float, float]], + note: str, +) -> list[str]: + return [ + f"{left:<2s}-{center1:<2s}-{center2:<2s}-{right:<2s} {idivf:1d} {kphi:7.4f} {phase:8.3f} {period:6.3f} {note}\n" + for idivf, kphi, phase, period in terms + ] + + +def _neighbor_residue(structure: dict, target_residue: dict, offset: int) -> dict | None: + target_key = get_resid_key(target_residue) + residues = structure.get("residues", []) + target_index = next( + (index for index, residue in enumerate(residues) if get_resid_key(residue) == target_key), + None, + ) + if target_index is None: + return None + neighbor_index = target_index + offset + if neighbor_index < 0 or neighbor_index >= len(residues): + return None + neighbor = residues[neighbor_index] + if neighbor.get("chain") != target_residue.get("chain"): + return None + return neighbor + + +def _atoms_are_bonded(left: dict | None, right: dict | None) -> bool: + if left is None or right is None: + return False + distance = math.dist(get_atom_xyz(left), get_atom_xyz(right)) + return distance <= covalent_cutoff(left, right) + + +def _previous_peptide_residue(structure: dict, target_residue: dict) -> dict | None: + previous = _neighbor_residue(structure, target_residue, -1) + if previous is None: + return None + if _atoms_are_bonded(search_atom(previous, "C"), search_atom(target_residue, "N")): + return previous + return None + + +def _next_peptide_residue(structure: dict, target_residue: dict) -> dict | None: + next_residue = _neighbor_residue(structure, target_residue, 1) + if next_residue is None: + return None + if _atoms_are_bonded(search_atom(target_residue, "C"), search_atom(next_residue, "N")): + return next_residue + return None + + +def _prom_boundary_type(structure: dict, residue: dict, atom_name: str, *, prom: str = "ff14SB") -> str: + atom = search_atom(residue, atom_name) + if atom is None: + raise ValueError(f"Could not find atom {atom_name!r} in NCAA boundary residue.") + is_n_terminal = _previous_peptide_residue(structure, residue) is None + is_c_terminal = _next_peptide_residue(structure, residue) is None + if atom_name == "N": + return "N3" if is_n_terminal else "N" + if atom_name == "CA": + if is_n_terminal or is_c_terminal: + return "CX" + return "XC" if prom == "ff19SB" else "CX" + if atom_name == "C": + return "C" + if atom_name in {"O", "OXT"}: + return "O" + if residue.get("resname") == "PRO" and atom_name in {"CD", "CG", "CB"}: + return "CT" + if atom["element"] == "H": + return "H" if atom_name in {"H", "HN"} else "H1" + if atom["element"] == "C": + return "CT" + return atom["element"] + + +def _target_ca_neighbor_names( + *, + residue_atoms: list[dict], + adjacency: dict[int, set[int]], + ca_local: int, + excluded: set[str], +) -> list[str]: + names: list[str] = [] + for neighbor in sorted(adjacency[ca_local]): + atom = residue_atoms[neighbor - 1] + if atom["name"] in excluded or atom["name"] == "O": + continue + names.append(atom["name"]) + return names + + +def _next_n_substituent_types(structure: dict, next_residue: dict, *, prom: str) -> list[str]: + if next_residue.get("resname") == "PRO": + atom_names = ["CA", "CD"] + else: + atom_names = ["H", "HN", "CA"] + types: list[str] = [] + for atom_name in atom_names: + if search_atom(next_residue, atom_name) is not None: + types.append(_prom_boundary_type(structure, next_residue, atom_name, prom=prom)) + return _dedupe_lines(types) + + +# AutoNACC-style exact peptide-boundary terms: fill matching gaps, not fitted torsions. +_C_N_XC_X_TERMS = [(6, 0.0, 0.0, 2.0)] +_N_XC_C_N_TERMS = [ + (1, 0.00, 0.0, -4.0), + (1, 0.55, 180.0, -3.0), + (1, 1.58, 180.0, -2.0), + (1, 0.45, 180.0, 1.0), +] +_CT_XC_C_N_TERMS = [ + (1, 0.00, 0.0, -4.0), + (1, 0.40, 0.0, -3.0), + (1, 0.20, 0.0, -2.0), + (1, 0.20, 0.0, 1.0), +] +_AMIDE_X_C_N_X_TERMS = [(4, 10.00, 180.0, 2.0)] +_AMIDE_O_C_N_H_TERMS = [ + (1, 2.50, 180.0, -2.0), + (1, 2.00, 0.0, 1.0), +] + + +def _psi_terms_for_left_type(left_type: str) -> list[tuple[int, float, float, float]]: + if left_type == "N": + return _N_XC_C_N_TERMS + return _CT_XC_C_N_TERMS + + +def _generate_maple_crossterms( + *, + residue: dict, + name_to_global_index: dict[str, int], + global_to_maple_type: dict[int, str], + structure: dict, + target_residue: dict, + prom: str = "ff14SB", +) -> dict[str, list[str]]: + residue_atoms, local_index_by_name, adjacency = build_residue_local_adjacency(residue) + + n_local = local_index_by_name["N"] + ca_local = local_index_by_name["CA"] + + def maple_type(name: str) -> str: + return global_to_maple_type[name_to_global_index[name]] + + n_maple = maple_type("N") + ca_maple = maple_type("CA") + c_maple = maple_type("C") + o_maple = maple_type("O") + + n_hydrogens = sorted( + residue_atoms[neighbor - 1]["name"] + for neighbor in adjacency[n_local] + if residue_atoms[neighbor - 1]["element"] == "H" + ) + ca_neighbors_from_head = _target_ca_neighbor_names( + residue_atoms=residue_atoms, + adjacency=adjacency, + ca_local=ca_local, + excluded={"N"}, + ) + ca_neighbors_from_tail = _target_ca_neighbor_names( + residue_atoms=residue_atoms, + adjacency=adjacency, + ca_local=ca_local, + excluded={"C"}, + ) + + previous_residue = _previous_peptide_residue(structure, target_residue) + next_residue = _next_peptide_residue(structure, target_residue) + + bond_lines: list[str] = [] + angle_lines: list[str] = [] + dihe_lines: list[str] = [] + + # Head-side peptide boundary. + if previous_residue is not None: + note = f"{prom}/gaff2 peptide boundary" + prev_ca_type = _prom_boundary_type(structure, previous_residue, "CA", prom=prom) + prev_c_type = _prom_boundary_type(structure, previous_residue, "C", prom=prom) + prev_o_type = _prom_boundary_type(structure, previous_residue, "O", prom=prom) + bond_lines.append(_fmt_bond(prev_c_type, n_maple, 490.0, 1.3350, note)) + angle_lines.extend( + [ + _fmt_angle(prev_o_type, prev_c_type, n_maple, 80.0, 122.9, note), + _fmt_angle(prev_ca_type, prev_c_type, n_maple, 70.0, 116.6, note), + _fmt_angle(prev_c_type, n_maple, ca_maple, 50.0, 121.9, note), + ] + ) + dihe_lines.extend(_fmt_dihedral(prev_o_type, prev_c_type, n_maple, ca_maple, _AMIDE_X_C_N_X_TERMS, note)) + dihe_lines.extend(_fmt_dihedral(prev_ca_type, prev_c_type, n_maple, ca_maple, _AMIDE_X_C_N_X_TERMS, note)) + for hydrogen_name in n_hydrogens: + hydrogen_maple = maple_type(hydrogen_name) + angle_lines.append(_fmt_angle(prev_c_type, n_maple, hydrogen_maple, 50.0, 120.0, note)) + dihe_lines.extend(_fmt_dihedral(prev_o_type, prev_c_type, n_maple, hydrogen_maple, _AMIDE_O_C_N_H_TERMS, note)) + dihe_lines.extend(_fmt_dihedral(prev_ca_type, prev_c_type, n_maple, hydrogen_maple, _AMIDE_X_C_N_X_TERMS, note)) + for neighbor_name in ca_neighbors_from_head: + neighbor_maple = maple_type(neighbor_name) + dihe_lines.extend(_fmt_dihedral(prev_c_type, n_maple, ca_maple, neighbor_maple, _C_N_XC_X_TERMS, note)) + + # Tail-side peptide boundary. + if next_residue is not None: + note = f"{prom}/gaff2 peptide boundary" + next_n_type = _prom_boundary_type(structure, next_residue, "N", prom=prom) + next_substituent_types = _next_n_substituent_types(structure, next_residue, prom=prom) + bond_lines.append(_fmt_bond(c_maple, next_n_type, 490.0, 1.3350, note)) + angle_lines.extend( + [ + _fmt_angle(o_maple, c_maple, next_n_type, 80.0, 122.9, note), + _fmt_angle(ca_maple, c_maple, next_n_type, 70.0, 116.6, note), + ] + ) + for next_type in next_substituent_types: + angle_lines.append(_fmt_angle(c_maple, next_n_type, next_type, 50.0, 120.0 if next_type == "H" else 121.9, note)) + terms = _AMIDE_O_C_N_H_TERMS if next_type == "H" else _AMIDE_X_C_N_X_TERMS + dihe_lines.extend(_fmt_dihedral(o_maple, c_maple, next_n_type, next_type, terms, note)) + dihe_lines.extend(_fmt_dihedral(ca_maple, c_maple, next_n_type, next_type, _AMIDE_X_C_N_X_TERMS, note)) + for neighbor_name in ca_neighbors_from_tail: + neighbor_maple = maple_type(neighbor_name) + terms = _psi_terms_for_left_type("N" if neighbor_name == "N" else "CT") + dihe_lines.extend(_fmt_dihedral(neighbor_maple, ca_maple, c_maple, next_n_type, terms, note)) + + return { + "BOND": _dedupe_lines(bond_lines), + "ANGLE": _dedupe_lines(angle_lines), + "DIHE": _dedupe_lines(dihe_lines), + } + + +# --------------------------------------------------------------------------- +# Public Writers +# --------------------------------------------------------------------------- + + +def build_ncaa_export_bundle( + output: str, + *, + amber: NCAAAmberArtifacts, + representative_model: dict, + charged_residue: dict, + conformers: list[NCAAConformer], + final_parameter_set: CorrectionParameterSet, + config: NCAAAbinitioConfig, + structure: dict, + target_residue: dict, +) -> NCAAExportBundle: + use_refined_parameters = _uses_refined_parameters(config) + if use_refined_parameters: + atom_type_rows = write_ncaa_amber_files( + amber=amber, + representative_model=representative_model, + charged_residue=charged_residue, + final_parameter_set=final_parameter_set, + structure=structure, + target_residue=target_residue, + prom=config.prom, + ) + else: + atom_type_rows: list[AtomTypeRow] = [] + selected_amber = _select_amber_artifacts(amber, use_refined_parameters=use_refined_parameters) + artifacts = export_ncaa_artifacts( + output, + amber=selected_amber, + representative_model=representative_model, + conformers=conformers, + config=config, + atom_type_rows=atom_type_rows, + structure=structure, + target_residue=target_residue, + ) + return NCAAExportBundle( + amber=selected_amber, + atom_type_rows=atom_type_rows, + artifacts=artifacts, + ) diff --git a/maple/function/dispatcher/parmfit/utils/NCAA/config.py b/maple/function/dispatcher/parmfit/utils/NCAA/config.py new file mode 100644 index 00000000..49f80578 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/NCAA/config.py @@ -0,0 +1,106 @@ +"""Usage: parse user-facing NCAA input options.""" + +from __future__ import annotations + +from dataclasses import dataclass, field + +from ..chargefit import ChargeFitConfig, build_charge_fit_config +from ..QMInterface import QMReferenceConfig, build_qm_reference_config +from ..TorsionFit import TorsionFitParams, build_torsion_fit_params + + +SUPPORTED_PROM = ("ff14SB", "ff19SB") +SUPPORTED_WATER_MODELS = ("tip3p", "spce", "tip4pew", "opc3", "opc", "fb3", "fb4") +SUPPORTED_ION_PARAMETER_SETS = ("hfe", "cm", "iod", "12_6", "12_6_4") +SUPPORTED_BONDED_METHODS = ("mseminario", "seminario", "none") + + +@dataclass(frozen=True) +class NCAAAbinitioConfig: + pdb_path: str + target: str + charge: int + mult: int + charge_fit: ChargeFitConfig + qm: QMReferenceConfig = field(default_factory=QMReferenceConfig) + rn: str = "MOL" + vib_scale: float = 1.0 + opt_max_iter: int = 256 + opt_max_step: float = 0.2 + torsion: TorsionFitParams = field(default_factory=TorsionFitParams) + watm: str = "tip3p" + ionm: str = "12_6" + prom: str = "ff14SB" + bonded: str = "mseminario" + + +def parse_ncaa_abinitio_config( + raw: dict | None, + *, + pdb_path: str, + target: str, + charge: int, + mult: int, +) -> NCAAAbinitioConfig: + + raw = dict(raw or {}) + raw_prom = raw.get("prom", "ff14SB").strip() + prom = next((item for item in SUPPORTED_PROM if item.lower() == raw_prom.lower()), None) + if prom is None: + raise ValueError(f"Unsupported protein model {raw_prom!r}; expected one of {', '.join(SUPPORTED_PROM)}.") + + watm = raw.get("watm", "tip3p").strip().lower() + if watm not in SUPPORTED_WATER_MODELS: + raise ValueError(f"Unsupported water model {watm!r}; expected one of {', '.join(SUPPORTED_WATER_MODELS)}.") + + ionm = raw.get("ionm", "12_6").strip().lower() + # NOTE: + # We allow unsupported ion parameter sets to be specified, + # since users may have custom parameters that they want to use. + # We just won't do any validation on them. + + #if ionm not in SUPPORTED_ION_PARAMETER_SETS: + # raise ValueError( + # f"Unsupported ion parameter set {ionm!r}; expected one of {', '.join(SUPPORTED_ION_PARAMETER_SETS)}." + # ) + + bonded = raw.get("bonded", "mseminario").strip().lower() + if bonded not in SUPPORTED_BONDED_METHODS: + raise ValueError( + f"Unsupported bonded method {bonded!r}; expected one of {', '.join(SUPPORTED_BONDED_METHODS)}." + ) + + torsion = build_torsion_fit_params(raw) + torsion.torsion_ensemble = False + torsion._refresh_derived() + + qm = build_qm_reference_config(raw) + charge_fit = build_charge_fit_config( + raw, + default_method="resp", + default_level="HF/6-31G(d)", + default_nproc=qm.qm_nproc, + default_mem=qm.qm_mem, + ) + if charge_fit.method == "none": + raise ValueError( + "NCAA does not support chg_fit=none because its PDB input has no atomic charges." + ) + + return NCAAAbinitioConfig( + pdb_path=pdb_path, + target=target, + charge=charge, + mult=mult, + charge_fit=charge_fit, + qm=qm, + rn=raw.get("rn", "MOL").strip().upper(), + vib_scale=float(raw.get("vib_scale", 1.0)), + opt_max_iter=int(raw.get("opt_max_iter", 256)), + opt_max_step=float(raw.get("opt_max_step", 0.2)), + torsion=torsion, + watm=watm, + ionm=ionm, + prom=prom, + bonded=bonded, + ) diff --git a/maple/function/dispatcher/parmfit/utils/NCAA/models.py b/maple/function/dispatcher/parmfit/utils/NCAA/models.py new file mode 100644 index 00000000..9eade03d --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/NCAA/models.py @@ -0,0 +1,584 @@ +"""Usage: build NCAA residue models, conformers, graph helpers, and torsion filters.""" + +from __future__ import annotations + +from collections import defaultdict, deque +from dataclasses import dataclass +import os + +import numpy as np + +from ..capping import build_ace_cap, build_nme_cap +from ..context import find_residue_by_key +from ..model import flatten_model_atoms, infer_bond_pairs, model_to_atoms, update_model_from_atoms +from ..runtime import ( + copy_thresholds, + get_potential_energy, + optimize_atoms_geometry, + optimize_model_geometry, +) +from ..structure import copy_residue, covalent_cutoff, get_atom_xyz, get_resid_key, get_resid_label, max_serial, search_atom, _measure_dihedral + + +@dataclass(frozen=True) +class NCAAIdentity: + residue_key: tuple[str, int, str] + resname: str + chirality: str + sidechain_anchor: str + + +@dataclass(frozen=True) +class NCAAConformer: + label: str + phi_deg: float + psi_deg: float + energy: float + model: dict + + +def identity_ncaa(target_residue: dict) -> NCAAIdentity: + sidechain_atom = _find_sidechain_anchor(target_residue) + chirality = detect_ncaa_chirality(target_residue, sidechain_atom) + return NCAAIdentity( + residue_key=get_resid_key(target_residue), + resname=target_residue["resname"], + chirality=chirality, + sidechain_anchor=sidechain_atom["name"], + ) + + +def _find_sidechain_anchor(residue: dict) -> dict: + ca_atom = search_atom(residue, "CA") + n_atom = search_atom(residue, "N") + c_atom = search_atom(residue, "C") + if ca_atom is None or n_atom is None or c_atom is None: + raise ValueError("NCAA chirality detection requires residue backbone atoms N, CA, and C.") + + sidechain_candidates: list[tuple[float, dict]] = [] + for atom in residue["atoms"]: + if atom.get("role", atom["name"]) in {"N", "CA", "C", "O", "OXT"} or atom["element"] == "H": + continue + delta = get_atom_xyz(atom) - get_atom_xyz(ca_atom) + distance = float(np.linalg.norm(delta)) + if distance <= covalent_cutoff(ca_atom, atom): + sidechain_candidates.append((distance, atom)) + if not sidechain_candidates: + raise ValueError( + f"NCAA target residue {get_resid_label(residue)} has no sidechain heavy atom attached to CA." + ) + sidechain_candidates.sort(key=lambda item: (item[0], item[1]["serial"])) + return sidechain_candidates[0][1] + + +def detect_ncaa_chirality(residue: dict, sidechain_atom: dict | None = None) -> str: + ca_atom = search_atom(residue, "CA") + n_atom = search_atom(residue, "N") + c_atom = search_atom(residue, "C") + sidechain_atom = _find_sidechain_anchor(residue) if sidechain_atom is None else sidechain_atom + + ca_xyz = get_atom_xyz(ca_atom) + n_vec = get_atom_xyz(n_atom) - ca_xyz + c_vec = get_atom_xyz(c_atom) - ca_xyz + sidechain_vec = get_atom_xyz(sidechain_atom) - ca_xyz + signed_volume = float(np.linalg.det(np.stack([n_vec, c_vec, sidechain_vec], axis=1))) + return "L" if signed_volume > 0.0 else "D" + + +def conformer_targets(chirality: str) -> list[tuple[str, float, float]]: + if chirality == "L": + return [("alpha", -60.0, -40.0), ("beta", -120.0, 140.0)] + else: #chirality == "D" + return [("alpha", 60.0, 40.0), ("beta", 120.0, -140.0)] + + +def _backbone_n_hydrogens(residue: dict) -> list[dict]: + nitrogen = search_atom(residue, "N") + return sorted( + ( + atom + for atom in residue["atoms"] + if atom["element"] == "H" + and float(np.linalg.norm(get_atom_xyz(atom) - get_atom_xyz(nitrogen))) <= covalent_cutoff(nitrogen, atom) + ), + key=lambda atom: atom["serial"], + ) + + +def build_capped_ncaa_model( + target_residue: dict, + rn: str, + *, + prev_residue: dict | None = None, + next_residue: dict | None = None, +) -> dict: + target_copy = copy_residue(target_residue, resname=rn) + next_serial = max_serial([target_residue]) + 1 + ace_residue, next_serial = build_ace_cap(target_residue, next_serial, prev_residue=prev_residue) + nme_residue, next_serial = build_nme_cap(target_residue, next_serial, next_residue=next_residue) + residues = [ace_residue, target_copy, nme_residue] + return { + "name": "ncaa_capped_model", + "target_key": get_resid_key(target_copy), + "residues": residues, + "segment_sizes": { + "ace": len(ace_residue["atoms"]), + "residue": len(target_copy["atoms"]), + "nme": len(nme_residue["atoms"]), + }, + } + + +def infer_terminal_omit_names(resid: dict) -> list[str]: + bonds = infer_bond_pairs({"residues": [resid]}) + atom_names = [atom["name"] for atom in sorted(resid["atoms"], key=lambda atom: atom["serial"])] + adjacency: dict[str, set[str]] = defaultdict(set) + for left, right in bonds: + left_name = atom_names[left - 1] + right_name = atom_names[right - 1] + adjacency[left_name].add(right_name) + adjacency[right_name].add(left_name) + + omit_names: set[str] = set() + n_hydrogens = sorted(name for name in adjacency.get("N", set()) if search_atom(resid, name)["element"] == "H") + if len(n_hydrogens) > 1: + keep_name = next((name for name in ("H", "HN", "H1", "HN1") if name in n_hydrogens), n_hydrogens[0]) + for atom_name in n_hydrogens: + if atom_name != keep_name: + omit_names.add(atom_name) + + c_oxygen_names = sorted(name for name in adjacency.get("C", set()) if search_atom(resid, name)["element"] == "O") + if len(c_oxygen_names) > 1: + keep_name = "O" if "O" in c_oxygen_names else c_oxygen_names[0] + for atom_name in c_oxygen_names: + if atom_name == keep_name: + continue + omit_names.add(atom_name) + for hydrogen_name in sorted( + neighbor for neighbor in adjacency.get(atom_name, set()) if search_atom(resid, neighbor)["element"] == "H" + ): + omit_names.add(hydrogen_name) + + return sorted(omit_names) + + +def optimize_capped_confs( + model: dict, + *, + source_atoms, + output: str, + max_iter: int = 256, + max_step: float = 0.2, + frozen_indices: tuple[int, ...] | None = None, +) -> NCAAConformer: + if frozen_indices: + atoms = model_to_atoms(model, charge=model.get("charge"), mult=model.get("mult")) + copy_thresholds(source_atoms, atoms) + atoms.calc = source_atoms.calc + from ase.constraints import FixAtoms + + atoms.set_constraint(FixAtoms(indices=list(frozen_indices))) + try: + optimize_atoms_geometry( + atoms, + output=output, + max_iter=max_iter, + max_step=max_step, + failure_message="NCAA representative minimization.", + ) + finally: + atoms.set_constraint(None) + minimized_model = update_model_from_atoms(model, atoms) + energy = float(get_potential_energy(atoms)) + else: + minimized_model = optimize_model_geometry( + model, + output=output, + source_atoms=source_atoms, + max_iter=max_iter, + max_step=max_step, + failure_message="NCAA representative minimization.", + ) + optimized_atoms = model_to_atoms( + minimized_model, + charge=minimized_model.get("charge"), + mult=minimized_model.get("mult"), + ) + optimized_atoms.calc = source_atoms.calc + energy = float(get_potential_energy(optimized_atoms)) + return NCAAConformer( + label="ref", + phi_deg=0.0, + psi_deg=0.0, + energy=energy, + model=minimized_model, + ) + + +def _wrap_degrees(delta: float) -> float: + return float(((delta + 180.0) % 360.0) - 180.0) + + +def _rotate_cap_to_dihedral(atoms, quartet: tuple[int, int, int, int], target_deg: float, mask: list[bool]) -> None: + delta = _wrap_degrees(target_deg - _measure_dihedral(atoms, quartet)) + if abs(delta) < 1.0e-8: + return + start = np.asarray(atoms.get_positions(), dtype=float) + origin = start[quartet[1]] + axis = start[quartet[2]] - origin + norm = float(np.linalg.norm(axis)) + if norm < 1.0e-12: + raise ValueError("Cannot rotate NCAA cap around a degenerate backbone axis.") + axis /= norm + + best_error = float("inf") + best_positions = start + for signed_delta in (delta, -delta): + angle = np.radians(signed_delta) + cos_a, sin_a = np.cos(angle), np.sin(angle) + trial = start.copy() + for index, move_atom in enumerate(mask): + if not move_atom: + continue + vector = start[index] - origin + trial[index] = ( + origin + + vector * cos_a + + np.cross(axis, vector) * sin_a + + axis * np.dot(axis, vector) * (1.0 - cos_a) + ) + atoms.set_positions(trial) + error = abs(_wrap_degrees(target_deg - _measure_dihedral(atoms, quartet))) + if error < best_error: + best_error = error + best_positions = trial + atoms.set_positions(best_positions) + + +def minimize_conformer( + model: dict, + *, + label: str, + phi_deg: float, + psi_deg: float, + source_atoms, + output: str, + max_iter: int = 256, + max_step: float = 0.2, +) -> NCAAConformer: + try: + from ase.constraints import FixInternals + except ModuleNotFoundError: + class FixInternals: # pragma: no cover - test fallback only + def __init__(self, *, bonds=None, dihedrals_deg=None, **kwargs): + del kwargs + self.bonds = bonds + self.dihedrals = dihedrals_deg or [] + + atoms = model_to_atoms(model, charge=model.get("charge"), mult=model.get("mult")) + copy_thresholds(source_atoms, atoms) + atoms.calc = source_atoms.calc + + index_map = _build_backbone_rotation_map(model) + current_phi = _measure_dihedral(atoms, index_map["phi"]) + current_psi = _measure_dihedral(atoms, index_map["psi"]) + phi_delta = _wrap_degrees(phi_deg - current_phi) + psi_delta = _wrap_degrees(psi_deg - current_psi) + resolved_phi = current_phi + phi_delta + resolved_psi = current_psi + psi_delta + + minimized_atoms = atoms.copy() + ace_count = int(model["segment_sizes"]["ace"]) + target_count = int(model["segment_sizes"]["residue"]) + nme_start = ace_count + target_count + target_residue = model["residues"][1] + index_by_serial = { + atom["serial"]: index + for index, (_residue, atom) in enumerate(flatten_model_atoms(model)) + } + phi_extra_indices = { + index_by_serial[atom["serial"]] + for atom in _backbone_n_hydrogens(target_residue) + } + psi_extra_indices = { + index_by_serial[atom["serial"]] + for atom in target_residue["atoms"] + if atom["name"] in {"O", "OXT", "OT1", "OT2"} + } + _rotate_cap_to_dihedral( + minimized_atoms, + index_map["phi"], + resolved_phi, + [index < ace_count or index in phi_extra_indices for index in range(len(atoms))], + ) + _rotate_cap_to_dihedral( + minimized_atoms, + index_map["psi"], + resolved_psi, + [index >= nme_start or index in psi_extra_indices for index in range(len(atoms))], + ) + guess_xyz = os.path.splitext(output)[0] + "_guess.xyz" + with open(guess_xyz, "w", encoding="utf-8") as handle: + symbols = minimized_atoms.get_chemical_symbols() + handle.write(f"{len(symbols)}\n") + handle.write(f"NCAA cap-only conformer guess: phi={resolved_phi:.4f} psi={resolved_psi:.4f}\n") + for symbol, (x, y, z) in zip(symbols, minimized_atoms.get_positions()): + handle.write(f"{symbol:2s} {x: .10f} {y: .10f} {z: .10f}\n") + copy_thresholds(source_atoms, minimized_atoms) + minimized_atoms.calc = source_atoms.calc + nme_residue = model["residues"][2] + nnm_idx,hnm_idx = index_by_serial[search_atom(nme_residue, "NNM")["serial"]], index_by_serial[search_atom(nme_residue, "HNM")["serial"]] + positions = np.asarray(minimized_atoms.get_positions(), dtype=float) + nh_pairs = [ + ( + index_by_serial[search_atom(target_residue, "N")["serial"]], + index_by_serial[hydrogen["serial"]], + ) + for hydrogen in _backbone_n_hydrogens(target_residue) + ] + nh_pairs.append((nnm_idx, hnm_idx)) + constraint = FixInternals( + bonds=[ + [float(np.linalg.norm(positions[n_idx] - positions[h_idx])), [n_idx, h_idx]] + for n_idx, h_idx in nh_pairs + ], + dihedrals_deg=[ + [resolved_phi, list(index_map["phi"])], + [resolved_psi, list(index_map["psi"])], + ] + ) + if hasattr(minimized_atoms, "set_constraint"): + minimized_atoms.set_constraint(constraint) + else: # pragma: no cover - test stub fallback + minimized_atoms.constraints = [constraint] + try: + optimize_atoms_geometry( + minimized_atoms, + output=f"{os.path.splitext(output)[0]}_opt.out", + max_iter=max_iter, + max_step=max_step, + failure_message=f"NCAA {label} conformer optimization did not converge.", + ) + finally: + if hasattr(minimized_atoms, "set_constraint"): + minimized_atoms.set_constraint(None) + else: # pragma: no cover - test stub fallback + minimized_atoms.constraints = [] + minimized = update_model_from_atoms(model, minimized_atoms) + return NCAAConformer( + label=label, + phi_deg=phi_deg, + psi_deg=psi_deg, + energy=float(get_potential_energy(minimized_atoms)), + model=minimized, + ) + + +def build_charge_conformers( + reference_model: dict, + *, + chirality: str, + source_atoms, + output_base: str, + max_iter: int = 256, + max_step: float = 0.2, +) -> list[NCAAConformer]: + conformers: list[NCAAConformer] = [] + for label, phi_deg, psi_deg in conformer_targets(chirality): + conformers.append( + minimize_conformer( + model=reference_model, + label=label, + phi_deg=phi_deg, + psi_deg=psi_deg, + source_atoms=source_atoms, + output=f"{output_base}_{label}.out", + max_iter=max_iter, + max_step=max_step, + ) + ) + return conformers + + +def _build_backbone_rotation_map(model: dict) -> dict[str, tuple[int, int, int, int]]: + index_by_serial = {atom["serial"]: index for index, (_residue, atom) in enumerate(flatten_model_atoms(model))} + + ace_resid, target_resid, nme_resid = model["residues"] + return { + "omega_pre": ( + index_by_serial[search_atom(ace_resid, "OAC")["serial"]], + index_by_serial[search_atom(ace_resid, "CAC")["serial"]], + index_by_serial[search_atom(target_resid, "N")["serial"]], + index_by_serial[search_atom(target_resid, "CA")["serial"]], + ), + "phi": ( + index_by_serial[search_atom(ace_resid, "CAC")["serial"]], + index_by_serial[search_atom(target_resid, "N")["serial"]], + index_by_serial[search_atom(target_resid, "CA")["serial"]], + index_by_serial[search_atom(target_resid, "C")["serial"]], + ), + "psi": ( + index_by_serial[search_atom(target_resid, "N")["serial"]], + index_by_serial[search_atom(target_resid, "CA")["serial"]], + index_by_serial[search_atom(target_resid, "C")["serial"]], + index_by_serial[search_atom(nme_resid, "NNM")["serial"]], + ), + "omega_post": ( + index_by_serial[search_atom(target_resid, "CA")["serial"]], + index_by_serial[search_atom(target_resid, "C")["serial"]], + index_by_serial[search_atom(nme_resid, "NNM")["serial"]], + index_by_serial[search_atom(nme_resid, "CNM")["serial"]], + ), + } + + +def build_residue_local_adjacency(residue: dict) -> tuple[list[dict], dict[str, int], dict[int, list[int]]]: + atoms = sorted(residue["atoms"], key=lambda atom: atom["serial"]) + local_index_by_name = {atom["name"]: index + 1 for index, atom in enumerate(atoms)} + adjacency = {index: [] for index in range(1, len(atoms) + 1)} + for left, right in infer_bond_pairs({"residues": [residue]}): + adjacency[left].append(right) + adjacency[right].append(left) + for index in adjacency: + adjacency[index].sort(key=lambda neighbor: atoms[neighbor - 1]["serial"]) + return atoms, local_index_by_name, adjacency + + +def infer_mainchain_names(residue: dict) -> list[str]: + atoms, local_index_by_name, adjacency = build_residue_local_adjacency(residue) + start = local_index_by_name["N"] + goal = local_index_by_name["C"] + + parent = {start: None} + queue = deque([start]) + while queue: + current = queue.popleft() + if current == goal: + break + for neighbor in adjacency[current]: + if atoms[neighbor - 1]["element"] == "H": + continue + if neighbor in parent: + continue + parent[neighbor] = current + queue.append(neighbor) + if goal not in parent: + raise ValueError("Could not infer NCAA mainchain path from target residue N to C.") + + path: list[int] = [] + node = goal + while node is not None: + path.append(node) + node = parent[node] + path.reverse() + return [atoms[index - 1]["name"] for index in path[1:-1]] + + +def _ncaa_residue_r_group_indices(representative_model: dict) -> tuple[set[int], set[int], set[int], set[int]]: + target_residue = find_residue_by_key( + representative_model, + representative_model["target_key"], + label="Representative NCAA target residue", + ) + residue_atoms, _local_index_by_name, local_adjacency = build_residue_local_adjacency(target_residue) + residue_start = int(representative_model["segment_sizes"]["ace"]) + 1 + residue_indices = {residue_start + offset for offset in range(len(residue_atoms))} + backbone_indices = { + residue_start + offset + for offset, atom in enumerate(residue_atoms) + if atom.get("role", atom["name"]) in {"N", "CA", "C", "O", "OXT"} + } + + ca_local_index = next( + index + for index, atom in enumerate(residue_atoms, start=1) + if atom.get("role", atom["name"]) == "CA" + ) + sidechain_anchors = [ + neighbor + for neighbor in sorted(local_adjacency[ca_local_index]) + if residue_atoms[neighbor - 1]["element"] != "H" + and residue_atoms[neighbor - 1].get("role", residue_atoms[neighbor - 1]["name"]) + not in {"N", "C", "O", "OXT"} + ] + if not sidechain_anchors: + raise ValueError( + f"NCAA target residue {get_resid_label(target_residue)} has no sidechain heavy atoms attached to CA." + ) + + r_group_indices: set[int] = set() + seen = set(sidechain_anchors) + stack = sidechain_anchors[:] + while stack: + local_index = stack.pop() + atom = residue_atoms[local_index - 1] + if atom["element"] == "H" or atom.get("role", atom["name"]) in {"N", "CA", "C", "O", "OXT"}: + continue + r_group_indices.add(residue_start + local_index - 1) + for neighbor in sorted(local_adjacency[local_index]): + if neighbor in seen: + continue + seen.add(neighbor) + stack.append(neighbor) + + sidechain_relax_indices = set(r_group_indices) + heavy_atoms = [ + (local_index, atom) + for local_index, atom in enumerate(residue_atoms, start=1) + if atom["element"] != "H" + ] + for local_index, atom in enumerate(residue_atoms, start=1): + if atom["element"] != "H": + continue + nearest = min( + heavy_atoms, + key=lambda item: float(np.linalg.norm(get_atom_xyz(atom) - get_atom_xyz(item[1]))), + ) + if (residue_start + nearest[0] - 1) in r_group_indices: + sidechain_relax_indices.add(residue_start + local_index - 1) + return residue_indices, backbone_indices, r_group_indices, sidechain_relax_indices + + +def build_ncaa_sidechain_relax_indices(representative_model: dict) -> tuple[int, ...]: + _residue_indices, _backbone_indices, _r_group_indices, sidechain_relax_indices = _ncaa_residue_r_group_indices(representative_model) + return tuple(sorted(sidechain_relax_indices)) + + +def warn_capped_proton_transfer(conformers: list[NCAAConformer]) -> None: + for conformer in conformers: + nme_residue = next((residue for residue in conformer.model["residues"] if residue["resname"].upper() == "NME"), None) + if nme_residue is None: + continue + nnm_atom = search_atom(nme_residue, "NNM") + hnm_atom = search_atom(nme_residue, "HNM") + if nnm_atom is None or hnm_atom is None: + continue + hnm_xyz = get_atom_xyz(hnm_atom) + nnm_distance = float(np.linalg.norm(hnm_xyz - get_atom_xyz(nnm_atom))) + nearest = None + for _residue, atom in flatten_model_atoms(conformer.model): + if atom is hnm_atom or atom["element"] == "H": + continue + distance = float(np.linalg.norm(hnm_xyz - get_atom_xyz(atom))) + if nearest is None or distance < nearest[0]: + nearest = (distance, atom) + if nnm_distance > 1.35 or nearest is not None and nearest[1] is not nnm_atom: + nearest_name = "unknown" if nearest is None else nearest[1]["name"] + print( + f" [WARNING] NCAA capped model {conformer.label}: possible cap proton transfer; " + f"HNM-NNM={nnm_distance:.3f} A, nearest heavy atom is {nearest_name}.", + ) + + +def build_ncaa_center_bond_filter(representative_model: dict): + residue_indices, backbone_indices, r_group_indices, _mobile_indices = _ncaa_residue_r_group_indices(representative_model) + + def keep(center_bond: tuple[int, int]) -> bool: + return ( + center_bond[0] in residue_indices + and center_bond[1] in residue_indices + and not (center_bond[0] in backbone_indices and center_bond[1] in backbone_indices) + and (center_bond[0] in r_group_indices or center_bond[1] in r_group_indices) + ) + + return keep diff --git a/maple/function/dispatcher/parmfit/utils/NCAA/report.py b/maple/function/dispatcher/parmfit/utils/NCAA/report.py new file mode 100644 index 00000000..c1698ec7 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/NCAA/report.py @@ -0,0 +1,36 @@ +"""Usage: format NCAA workflow status lines.""" + +from __future__ import annotations + +from .artifacts import AtomTypeRow, NCAAArtifacts +from .config import NCAAAbinitioConfig +from .models import NCAAIdentity + + +def format_ncaa_start_lines( + *, + config: NCAAAbinitioConfig, + identity: NCAAIdentity, +) -> list[str]: + lines = [ + f" NCAA target selector: {config.target}\n", + f" residue name: {config.rn}\n", + f" chirality: {identity.chirality}\n", + f" charge/mult: {config.charge} {config.mult}\n", + f" protein model: {config.prom}\n", + f" bonded refinement: {config.bonded}\n", + f" charge fitting: {config.charge_fit.method}\n", + ] + if config.charge_fit.method == "resp": + lines.append(f" charge level: {config.charge_fit.level}\n") + return lines + + +def format_ncaa_final_lines( + *, + artifacts: NCAAArtifacts, + atom_type_rows: list[AtomTypeRow] | None = None, + stage_timings: list[tuple[str, float]] | None = None, +) -> list[str]: + del artifacts, atom_type_rows, stage_timings + return [" [NCAA] route completed; final summary follows.\n"] diff --git a/maple/function/dispatcher/parmfit/utils/NCAA/workflow.py b/maple/function/dispatcher/parmfit/utils/NCAA/workflow.py new file mode 100644 index 00000000..dd8b6fa8 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/NCAA/workflow.py @@ -0,0 +1,384 @@ +"""Usage: run the NCAA abinitio parameterization workflow.""" + +from __future__ import annotations + +from contextlib import contextmanager +from dataclasses import dataclass, field +import os +from time import perf_counter +from typing import Callable + +from .. import interface +from ..chargefit import ( + ChargeFitResult, + apply_model_charges, + fit_multiconformer_charges, +) +from ..context import find_prev_next_peptide_residues, find_residue_by_key +from ..Seminario import apply_seminario +from ..mSeminario import apply_mseminario +from ..model import infer_bond_pairs, model_to_atoms, update_model_from_atoms +from ..QMInterface import build_qm_reference_runner +from ..readparm import CorrectionParameterSet, build_correction_parameter_set +from ..runtime import ( + copy_thresholds, + get_cartesian_hessian, + parmfit_work_prefix, +) +from ..structure import copy_residue +from ..TorsionFit import TorsionScanRuntime, TorsionWorkflowResult, run_torsion_workflow +from .artifacts import NCAAArtifacts, build_ncaa_amber_artifacts, build_ncaa_export_bundle +from .config import NCAAAbinitioConfig +from .models import NCAAConformer, NCAAIdentity, build_capped_ncaa_model, build_charge_conformers, build_ncaa_center_bond_filter, build_ncaa_sidechain_relax_indices, identity_ncaa, optimize_capped_confs, warn_capped_proton_transfer +from .report import format_ncaa_final_lines, format_ncaa_start_lines + + +@contextmanager +def _timed_stage(stage_timings: list[tuple[str, float]], label: str): + start = perf_counter() + try: + yield + finally: + stage_timings.append((label, perf_counter() - start)) + + +@dataclass(frozen=True) +class NCAAWorkflowResult: + identity: NCAAIdentity + representative: NCAAConformer + conformers: list[NCAAConformer] + parameter_set: CorrectionParameterSet + torsion: TorsionWorkflowResult + artifacts: NCAAArtifacts + charge_result: ChargeFitResult + representative_model: dict + residue_model: dict + stage_timings: list[tuple[str, float]] = field(default_factory=list) + + @property + def chirality(self) -> str: + return self.identity.chirality + + @property + def representative_conformer(self) -> str: + return self.representative.label + + @property + def files(self) -> dict[str, str]: + return self.artifacts.files + + +@dataclass(frozen=True) +class NCAAModelBundle: + identity: NCAAIdentity + representative: NCAAConformer + conformers: list[NCAAConformer] + sidechain_relax_indices: tuple[int, ...] + qm_hessian: object | None = None + + +def _prepare_ncaa_models( + *, + output: str, + source_atoms, + structure: dict, + target_residue: dict, + config: NCAAAbinitioConfig, + qm_runner=None, + log_info: Callable[[list], None] | None = None, +) -> NCAAModelBundle: + identity = identity_ncaa(target_residue) + prev_residue, next_residue = find_prev_next_peptide_residues(structure, target_residue) + capped_model = build_capped_ncaa_model( + target_residue, + config.rn, + prev_residue=prev_residue, + next_residue=next_residue, + ) + capped_model["charge"] = config.charge + capped_model["mult"] = config.mult + sidechain_relax_indices = build_ncaa_sidechain_relax_indices(capped_model) + sidechain_relax_set = set(sidechain_relax_indices) + atom_count = sum(len(residue["atoms"]) for residue in capped_model["residues"]) + frozen_indices = tuple( + index - 1 + for index in range(1, atom_count + 1) + if index not in sidechain_relax_set + ) + work_prefix = parmfit_work_prefix(output, "ncaa") + representative = optimize_capped_confs( + capped_model, + source_atoms=source_atoms, + output=f"{work_prefix}_reference.out", + frozen_indices=frozen_indices, + max_iter=config.opt_max_iter, + max_step=config.opt_max_step, + ) + qm_hessian = None + needs_qm_reference = config.bonded != "none" or bool(config.torsion.enabled) + if qm_runner is not None and needs_qm_reference: + if log_info is not None: + log_info([" [NCAA] QM reference optimization ...\n"]) + qm_atoms = model_to_atoms(representative.model, charge=config.charge, mult=config.mult) + # The MLIP preoptimization preserves peptide context with a frozen + # backbone. Relax all coordinates for a stationary-point QM Hessian. + if config.bonded != "none": + qm_result = qm_runner.opt_frequency( + qm_atoms, + f"{work_prefix}_reference_qm", + ) + qm_hessian = qm_result.hessian + if qm_hessian is None: + raise ValueError("QM opt-frequency job did not provide a Cartesian Hessian.") + else: + qm_result = qm_runner.optimize( + qm_atoms, + f"{work_prefix}_reference_qm", + ) + representative = NCAAConformer( + label=representative.label, + phi_deg=representative.phi_deg, + psi_deg=representative.psi_deg, + energy=qm_result.energy_hartree, + model=update_model_from_atoms(representative.model, qm_result.atoms), + ) + conformers = build_charge_conformers( + representative.model, + chirality=identity.chirality, + source_atoms=source_atoms, + output_base=work_prefix, + max_iter=config.opt_max_iter, + max_step=config.opt_max_step, + ) + warn_capped_proton_transfer([representative, *conformers]) + return NCAAModelBundle( + identity=identity, + representative=representative, + conformers=conformers, + sidechain_relax_indices=sidechain_relax_indices, + qm_hessian=qm_hessian, + ) + +def _refine_ncaa_parameters( + *, + output: str, + source_atoms, + representative_model: dict, + typed_mol2_path: str, + frcmod_path: str, + config: NCAAAbinitioConfig, + sidechain_relax_indices: tuple[int, ...], + stage_timings: list[tuple[str, float]], + qm_hessian=None, + qm_runner=None, +) -> tuple[CorrectionParameterSet, TorsionWorkflowResult]: + representative_atoms = model_to_atoms( + representative_model, + charge=representative_model.get("charge"), + mult=representative_model.get("mult"), + ) + representative_atoms.calc = source_atoms.calc + copy_thresholds(source_atoms, representative_atoms) + bonded_enabled = config.bonded != "none" + torsion_enabled = bool(config.torsion.enabled) + bonded_label = "Seminario" if config.bonded == "seminario" else "mSeminario" + stage_label = f"{bonded_label} setup/Hessian" if bonded_enabled else "parameter setup" + with _timed_stage(stage_timings, stage_label): + if bonded_enabled or torsion_enabled: + interface.patch_frcmod_crossterms(frcmod_path) + stage0_result = build_correction_parameter_set(representative_atoms, typed_mol2_path, frcmod_path) + + if bonded_enabled: + apply_bonded = apply_seminario if config.bonded == "seminario" else apply_mseminario + if qm_hessian is not None: + hessian = qm_hessian + elif qm_runner is not None: + qm_freq = qm_runner.opt_frequency( + representative_atoms, + f"{parmfit_work_prefix(output, 'qm')}_ncaa_reference", + ) + if qm_freq.hessian is None: + raise ValueError("QM opt-frequency job did not provide a Cartesian Hessian.") + hessian = qm_freq.hessian + else: + hessian = get_cartesian_hessian(representative_atoms) + apply_bonded( + representative_atoms, + hessian, + stage0_result.bonds, + stage0_result.angles, + config.vib_scale, + ) + + if torsion_enabled: + with _timed_stage(stage_timings, "TorsionFit"): + torsion_kwargs = { + "atoms": representative_atoms, + "output": output, + "parameter_set": stage0_result, + "params": config.torsion, + "runtime": TorsionScanRuntime( + max_iter=config.opt_max_iter, + memory=int(max(config.qm.qm_mem, 1)), + curvature=0.6, + max_step=config.opt_max_step, + backend=config.torsion.backend, + constraint_mode=config.torsion.constraint_mode, + ), + "center_bond_filter": build_ncaa_center_bond_filter(representative_model), + "mobile_atoms": sidechain_relax_indices, + } + if qm_runner is not None: + torsion_kwargs["qm_runner"] = qm_runner + torsion = run_torsion_workflow(**torsion_kwargs) + else: + torsion = TorsionWorkflowResult( + stage1_parameter_set=None, + final_parameter_set=stage0_result, + ) + return torsion.final_parameter_set, torsion + + +def run_ncaa_abinitio( + *, + output: str, + source_atoms, + structure: dict, + target_residue: dict, + config: NCAAAbinitioConfig, + log_info: Callable[[list], None], +) -> NCAAWorkflowResult: + stage_timings: list[tuple[str, float]] = [] + qm_runner = build_qm_reference_runner(config.qm) + log_info([" [NCAA] MLIP model preparation + reference optimization ...\n"]) + with _timed_stage(stage_timings, "model preparation/reference optimization"): + prepared = _prepare_ncaa_models( + output=output, + source_atoms=source_atoms, + structure=structure, + target_residue=target_residue, + config=config, + qm_runner=qm_runner, + log_info=log_info, + ) + log_info( + format_ncaa_start_lines( + config=config, + identity=prepared.identity, + ) + ) + + log_info([f" [NCAA] atomic charge fitting ({config.charge_fit.method}) ...\n"]) + resp_wfn = None + if ( + config.charge_fit.method == "resp" + and config.charge_fit.qm is not None + and qm_runner is not None + and config.qm.qm_engine in {"gaussian", "g16", "g09"} + ): + opt_theory, opt_basis = (part.strip() for part in config.qm.opt_level.strip().split("/", 1)) + if ( + config.charge_fit.qm.theory == opt_theory + and config.charge_fit.qm.basis == opt_basis + ): + resp_wfn = getattr(qm_runner, "last_wfn_path", None) + with _timed_stage(stage_timings, "charge fitting"): + charge_result = fit_multiconformer_charges( + output=output, + conformers=[(conformer.label, conformer.model) for conformer in prepared.conformers], + representative_model=prepared.representative.model, + residue_key=prepared.identity.residue_key, + bond_pairs=infer_bond_pairs(prepared.representative.model), + total_charge=config.charge, + multiplicity=config.mult, + config=config.charge_fit, + source_atoms=source_atoms, + prom=config.prom, + wfn_path=resp_wfn, + ) + representative_model = apply_model_charges( + prepared.representative.model, + charge_result.charges, + ) + charged_residue = find_residue_by_key( + representative_model, + prepared.identity.residue_key, + label="Representative NCAA target residue", + ) + residue_model = {"name": "ncaa_residue_model", "residues": [copy_residue(charged_residue)]} + + log_info([" [NCAA] AmberTools template build ...\n"]) + with _timed_stage(stage_timings, "AmberTools template build"): + amber_artifacts = build_ncaa_amber_artifacts( + output=output, + representative_model=representative_model, + charged_residue=charged_residue, + charge_result=charge_result, + config=config, + ) + if config.bonded == "none": + log_info([" [NCAA] bond/angle skipped ...\n"]) + else: + bonded_label = "Seminario" if config.bonded == "seminario" else "mSeminario" + hessian_source = "QM Hessian" if qm_runner is not None else "MLIP Hessian" + log_info([f" [NCAA] {hessian_source} + {bonded_label} ...\n"]) + if config.torsion.enabled: + log_info([" [NCAA] TorsionFit ...\n"]) + if qm_runner is not None: + qm_mode = int(getattr(config.qm, "qm_mode", 2)) + log_info([f" [NCAA] Using QM reference data for TorsionFit (mode={qm_mode}) ...\n"]) + else: + log_info([" [NCAA] TorsionFit skipped ...\n"]) + parameter_set, torsion = _refine_ncaa_parameters( + output=output, + source_atoms=source_atoms, + representative_model=representative_model, + typed_mol2_path=amber_artifacts.gaff2_mol2, + frcmod_path=amber_artifacts.frcmod, + config=config, + sidechain_relax_indices=prepared.sidechain_relax_indices, + stage_timings=stage_timings, + qm_hessian=prepared.qm_hessian, + qm_runner=qm_runner, + ) + log_info([" [NCAA] writing refined templates + tleap input ...\n"]) + with _timed_stage(stage_timings, "final export"): + export_bundle = build_ncaa_export_bundle( + output, + amber=amber_artifacts, + representative_model=representative_model, + charged_residue=charged_residue, + conformers=prepared.conformers, + final_parameter_set=parameter_set, + config=config, + structure=structure, + target_residue=target_residue, + ) + + log_info([" [NCAA] tleap validation ...\n"]) + with _timed_stage(stage_timings, "tleap validation"): + interface.run_tleap( + export_bundle.artifacts.tleap_input, + workdir=os.path.dirname(export_bundle.artifacts.tleap_input) or ".", + ) + + log_info( + format_ncaa_final_lines( + artifacts=export_bundle.artifacts, + atom_type_rows=export_bundle.atom_type_rows, + stage_timings=stage_timings, + ) + ) + + return NCAAWorkflowResult( + identity=prepared.identity, + representative=prepared.representative, + conformers=prepared.conformers, + parameter_set=parameter_set, + torsion=torsion, + artifacts=export_bundle.artifacts, + charge_result=charge_result, + representative_model=representative_model, + residue_model=residue_model, + stage_timings=list(stage_timings), + ) diff --git a/maple/function/dispatcher/parmfit/utils/QMInterface/__init__.py b/maple/function/dispatcher/parmfit/utils/QMInterface/__init__.py new file mode 100644 index 00000000..d838d5a3 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/QMInterface/__init__.py @@ -0,0 +1,44 @@ +"""External QM reference jobs for ParmFit.""" + +from .calculator import ( + QMReferenceConfig, + QMReferenceResult, +) + +from .gaussian import ( + BOHR_TO_ANGSTROM, + HARTREE_PER_BOHR2_TO_HARTREE_PER_ANG2, + GaussianReferenceRunner, + build_qm_reference_config, + build_qm_reference_runner, + parse_gaussian_fchk_hessian, + parse_gaussian_force_log, + parse_gaussian_log, + write_gaussian_input, +) +from .orca import ( + ORCAReferenceRunner, + parse_orca_engrad, + parse_orca_hessian, + parse_orca_output, + write_orca_input, +) + +__all__ = [ + "BOHR_TO_ANGSTROM", + "HARTREE_PER_BOHR2_TO_HARTREE_PER_ANG2", + "GaussianReferenceRunner", + "ORCAReferenceRunner", + "QMReferenceConfig", + "QMReferenceResult", + "build_qm_reference_config", + "build_qm_reference_runner", + "parse_gaussian_fchk_hessian", + "parse_gaussian_force_log", + "parse_gaussian_log", + "parse_orca_engrad", + "parse_orca_hessian", + "parse_orca_output", + "write_orca_input", + "write_gaussian_input", +] diff --git a/maple/function/dispatcher/parmfit/utils/QMInterface/calculator.py b/maple/function/dispatcher/parmfit/utils/QMInterface/calculator.py new file mode 100644 index 00000000..10ee408c --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/QMInterface/calculator.py @@ -0,0 +1,107 @@ +"""Lightweight ASE-compatible external QM force calculator.""" + +from __future__ import annotations + +from pathlib import Path +import os +from dataclasses import dataclass + +import numpy as np +from ase import Atoms + +@dataclass(frozen=True) +class QMReferenceConfig: + iqm: bool = False + qm_engine: str = "g16" + opt_level: str = "B3LYP/def2-SVP" + sp_level: str = "B3LYP/def2-SVP" + opt_route: str = "" + sp_route: str = "" + qm_nproc: int = 8 + qm_mem: int = 24 + qm_mode: int = 1 + qm_compare: bool = False + + +@dataclass(frozen=True) +class QMReferenceResult: + atoms: Atoms + energy_hartree: float + input_path: str + log_path: str + hessian: np.ndarray | None = None + wfn_path: str | None = None + + +class QMExternalCalculator: + def __init__( + self, + runner, + *, + work_dir: str | os.PathLike[str], + charge: int | None = None, + multiplicity: int | None = None, + wfn_path: str | os.PathLike[str] | None = None, + ) -> None: + self.runner = runner + self.work_dir = Path(work_dir) + self.charge = charge + self.multiplicity = multiplicity + self.last_wfn_path = os.fspath(wfn_path) if wfn_path is not None else None + self._eval_count = 0 + self._cache_symbols: tuple[str, ...] | None = None + self._cache_positions: np.ndarray | None = None + self._cache_energy: float | None = None + self._cache_forces: np.ndarray | None = None + + def _cache_matches(self, atoms: Atoms) -> bool: + if self._cache_symbols is None or self._cache_positions is None: + return False + if tuple(atoms.get_chemical_symbols()) != self._cache_symbols: + return False + positions = np.asarray(atoms.get_positions(), dtype=float) + return positions.shape == self._cache_positions.shape and np.allclose( + positions, + self._cache_positions, + rtol=0.0, + atol=1.0e-10, + ) + + def _evaluate(self, atoms: Atoms) -> None: + if self._cache_matches(atoms): + return + self._eval_count += 1 + job_dir = self.work_dir / f"eval_{self._eval_count:06d}" + job_dir.mkdir(parents=True, exist_ok=True) + kwargs = {"wfn_path": self.last_wfn_path} + if self.charge is not None: + kwargs["charge"] = self.charge + if self.multiplicity is not None: + kwargs["multiplicity"] = self.multiplicity + energy, forces, wfn_path = self.runner.gradient( + atoms, + str(job_dir / "eval"), + **kwargs, + ) + self.last_wfn_path = os.fspath(wfn_path) + self._cache_symbols = tuple(atoms.get_chemical_symbols()) + self._cache_positions = np.asarray(atoms.get_positions(), dtype=float).copy() + self._cache_energy = float(energy) + self._cache_forces = np.asarray(forces, dtype=float).copy() + + def get_potential_energy(self, atoms: Atoms | None = None, force_consistent: bool = False) -> float: + del force_consistent + if atoms is None: + raise ValueError("QMExternalCalculator requires atoms for energy evaluation.") + self._evaluate(atoms) + if self._cache_energy is None: + raise RuntimeError("QM energy cache was not populated.") + return float(self._cache_energy) + + def get_forces(self, atoms: Atoms | None = None) -> np.ndarray: + if atoms is None: + raise ValueError("QMExternalCalculator requires atoms for force evaluation.") + self._evaluate(atoms) + if self._cache_forces is None: + raise RuntimeError("QM force cache was not populated.") + return np.asarray(self._cache_forces, dtype=float).copy() diff --git a/maple/function/dispatcher/parmfit/utils/QMInterface/gaussian.py b/maple/function/dispatcher/parmfit/utils/QMInterface/gaussian.py new file mode 100644 index 00000000..a6a985b4 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/QMInterface/gaussian.py @@ -0,0 +1,624 @@ +"""Gaussian-backed QM reference jobs for ParmFit.""" + +from __future__ import annotations + +from dataclasses import dataclass +import os +from pathlib import Path +import re +import shutil +import subprocess as sp +from typing import Iterable + +import numpy as np +from ase import Atoms +from ase.data import chemical_symbols + +from .calculator import QMReferenceConfig, QMReferenceResult + +BOHR_TO_ANGSTROM = 0.529177210903 +HARTREE_PER_BOHR2_TO_HARTREE_PER_ANG2 = 1.0 / (BOHR_TO_ANGSTROM * BOHR_TO_ANGSTROM) + +_TASK_SUFFIX = { + "opt_frequency": "optfreq", + "constrained_opt": "constr_opt", + "gradient": "force", + "sp": "sp", + "opt": "opt", + "freq": "freq", +} + + +def _coerce_bool(value) -> bool: + if isinstance(value, bool): + return value + text = str(value).strip().lower() + if text in {"true", "1", "yes", "on"}: + return True + if text in {"false", "0", "no", "off", "", "none"}: + return False + raise ValueError(f"Cannot parse boolean value {value!r}.") + + +def build_qm_reference_config(raw_params: dict | None) -> QMReferenceConfig: + raw = dict(raw_params or {}) + iqm = _coerce_bool(raw.get("iqm", False)) + engine = str(raw.get("qm_engine", "g16")).strip().lower() + if iqm and engine not in {"gaussian", "g16", "g09", "orca"}: + raise NotImplementedError(f"Unsupported QM reference engine {engine!r}.") + opt_level = str(raw.get("opt_level", "B3LYP/def2-SVP")).strip() + sp_level = str(raw.get("sp_level", "")).strip() or opt_level + for level in (opt_level, sp_level): + # I might not consider supporting semi-empirical methods like AM1, PM3, PM6, etc. + if "/" not in level: + raise ValueError(f"QM level {level!r} must use METHOD/BASIS syntax.") + theory, basis = (part.strip() for part in level.split("/", 1)) + if not theory or not basis: + raise ValueError(f"QM level {level!r} must use METHOD/BASIS syntax.") + qm_mode = int(raw.get("qm_mode", 1)) + if qm_mode not in {1, 2, 3}: + raise ValueError("qm_mode must be 1, 2, or 3.") + return QMReferenceConfig( + iqm=iqm, + qm_engine=engine, + opt_level=opt_level, + sp_level=sp_level, + opt_route=str(raw.get("opt_route", "")).strip(), + sp_route=str(raw.get("sp_route", "")).strip(), + qm_nproc=int(raw.get("qm_nproc", 8)), + qm_mem=int(raw.get("qm_mem", 24)), + qm_mode=qm_mode, + qm_compare=_coerce_bool(raw.get("qm_compare", False)), + ) + + +def _task_route(task: str, *, has_frozen_atoms: bool = False) -> str: + task = str(task).strip().lower() + if task == "sp": + return "" + if task == "opt_frequency": + return "Opt=ModRedundant Freq" if has_frozen_atoms else "Opt Freq" + if task == "freq": + return "Freq" + if task == "gradient": + return "Force" + if task == "constrained_opt": + return "Opt=ModRedundant" + if task == "opt": + return "Opt=ModRedundant" if has_frozen_atoms else "Opt" + raise ValueError(f"Unknown Gaussian QM task {task!r}.") + + +def _route_line( + config: QMReferenceConfig, + task: str, + *, + has_frozen_atoms: bool = False, + wfn_path: str | os.PathLike[str] | None = None, +) -> str: + task_name = str(task).strip().lower() + level = config.sp_level if task_name == "sp" else config.opt_level + theory, basis = (part.strip() for part in str(level).strip().split("/", 1)) + parts = [f"{theory}/{basis}"] + route = config.sp_route if task_name == "sp" else config.opt_route + if route: + parts.append(route) + task_route = _task_route(task, has_frozen_atoms=has_frozen_atoms) + if task_route: + parts.append(task_route) + if wfn_path is not None: + parts.append("Guess=Read") + return "#P " + " ".join(parts) + + +def write_gaussian_input( + path: str | os.PathLike[str], + atoms: Atoms, + config: QMReferenceConfig, + *, + task: str, + charge: int = 0, + multiplicity: int = 1, + torsion: tuple[int, int, int, int] | None = None, + torsion_angle_deg: float | None = None, + frozen_indices: Iterable[int] | None = None, + wfn_path: str | os.PathLike[str] | None = None, + title: str = "MAPLE ParmFit QM reference", +) -> str: + path = os.fspath(path) + Path(path).parent.mkdir(parents=True, exist_ok=True) + frozen = tuple(int(index) for index in (frozen_indices or ())) + route_line = _route_line(config, task, has_frozen_atoms=bool(frozen), wfn_path=wfn_path) + symbols = atoms.get_chemical_symbols() + positions = np.asarray(atoms.get_positions(), dtype=float) + chk_name = Path(path).with_suffix(".chk").name + with open(path, "w", encoding="utf-8") as handle: + if wfn_path is not None: + handle.write(f"%oldchk={os.fspath(wfn_path)}\n") + handle.write(f"%chk={chk_name}\n") + handle.write(f"%nproc={int(config.qm_nproc)}\n") + handle.write(f"%mem={int(config.qm_mem)}GB\n") + handle.write(f"{route_line}\n\n") + handle.write(f"{title}\n\n") + handle.write(f"{int(charge)} {int(multiplicity)}\n") + for symbol, xyz in zip(symbols, positions, strict=True): + handle.write(f" {symbol:<2s} {float(xyz[0]):16.8f} {float(xyz[1]):16.8f} {float(xyz[2]):16.8f}\n") + handle.write("\n") + if torsion is not None: + if torsion_angle_deg is None: + raise ValueError("torsion_angle_deg is required when torsion is provided.") + a, b, c, d = (int(value) for value in torsion) + handle.write(f"D {a:d} {b:d} {c:d} {d:d} {float(torsion_angle_deg):.6f} F\n") + for index in frozen: + handle.write(f"X {index + 1:d} F\n") + if torsion is not None or frozen: + handle.write("\n") + return path + + +def _resolve_gaussian_command(engine: str) -> str: + if engine in {"g16", "g09"}: + resolved = shutil.which(engine) + if resolved: + return resolved + raise RuntimeError(f"Gaussian executable {engine!r} was not found.") + for candidate in ("g16", "g09"): + resolved = shutil.which(candidate) + if resolved: + return resolved + raise RuntimeError("Gaussian executable was not found. Expected one of: g16, g09.") + + +def run_gaussian_input(path: str | os.PathLike[str], config: QMReferenceConfig) -> str: + path = Path(path) + command = _resolve_gaussian_command(config.qm_engine) + result = sp.run([command, path.name], cwd=str(path.parent), capture_output=True, text=True) + if result.returncode != 0: + detail = (result.stderr or result.stdout or f"return code {result.returncode}").strip() + raise RuntimeError(f"Gaussian execution failed for {path}: {detail}") + log_path = path.with_suffix(".log") + if not log_path.is_file(): + out_path = path.with_suffix(".out") + if out_path.is_file(): + return str(out_path) + raise FileNotFoundError(f"Gaussian did not create {log_path} or {out_path}.") + return str(log_path) + + +def run_gaussian_formchk(chk_path: str | os.PathLike[str], fchk_path: str | os.PathLike[str]) -> str: + chk_path = Path(chk_path) + fchk_path = Path(fchk_path) + command = shutil.which("formchk") + if command is None: + raise RuntimeError("Gaussian formchk executable was not found; cannot extract Cartesian Hessian from checkpoint.") + result = sp.run([command, chk_path.name, fchk_path.name], cwd=str(chk_path.parent), capture_output=True, text=True) + if result.returncode != 0: + detail = (result.stderr or result.stdout or f"return code {result.returncode}").strip() + raise RuntimeError(f"Gaussian formchk failed for {chk_path}: {detail}") + if not fchk_path.is_file(): + raise FileNotFoundError(f"Gaussian formchk did not create {fchk_path}.") + return str(fchk_path) + + +def _symbol_from_atomic_number(atomic_number: int) -> str: + atomic_number = int(atomic_number) + if atomic_number <= 0 or atomic_number >= len(chemical_symbols): + raise ValueError(f"Unsupported atomic number in Gaussian log: {atomic_number}") + symbol = chemical_symbols[atomic_number] + if not symbol: + raise ValueError(f"Unsupported atomic number in Gaussian log: {atomic_number}") + return str(symbol) + + +def _parse_energy(lines: list[str]) -> float: + energy = None + for line in lines: + if "SCF Done:" in line and "=" in line: + energy = float(line.split("=", 1)[1].split()[0].replace("D", "E")) + if energy is None: + raise ValueError("Gaussian log does not contain an SCF Done energy.") + return float(energy) + + +def _parse_orientation(lines: list[str]) -> Atoms: + start = None + for index, line in enumerate(lines): + if "Standard orientation:" in line or "Input orientation:" in line: + start = index + if start is None: + raise ValueError("Gaussian log does not contain an orientation block.") + + dashed = [] + for index in range(start + 1, len(lines)): + if set(lines[index].strip()) == {"-"}: + dashed.append(index) + if len(dashed) == 2: + data_start = index + 1 + break + else: + raise ValueError("Gaussian orientation block is incomplete.") + + symbols: list[str] = [] + positions: list[tuple[float, float, float]] = [] + for line in lines[data_start:]: + if set(line.strip()) == {"-"}: + break + parts = line.split() + if len(parts) < 6: + continue + symbols.append(_symbol_from_atomic_number(int(parts[1]))) + positions.append((float(parts[3]), float(parts[4]), float(parts[5]))) + if not symbols: + raise ValueError("Gaussian orientation block has no atoms.") + return Atoms(symbols=symbols, positions=positions) + + +def _infer_lower_triangle_dimension(value_count: int) -> int: + ndim = int((np.sqrt(8 * int(value_count) + 1) - 1) / 2) + if ndim * (ndim + 1) // 2 != int(value_count): + raise ValueError(f"Packed Hessian length {value_count} is not a triangular matrix size.") + return ndim + + +def _fchk_number_of_atoms(lines: list[str]) -> int | None: + for line in lines: + if line.startswith("Number of atoms"): + parts = line.split() + if parts: + return int(parts[-1]) + return None + + +def _fchk_array_header_count(line: str) -> int | None: + match = re.search(r"\bN\s*=\s*(\d+)", line) + return int(match.group(1)) if match else None + + +def parse_gaussian_fchk_hessian(path: str | os.PathLike[str], *, expected_atoms: int | None = None) -> np.ndarray: + path = os.fspath(path) + with open(path, "r", encoding="utf-8", errors="replace") as handle: + lines = handle.readlines() + + atom_count = _fchk_number_of_atoms(lines) + if expected_atoms is not None and atom_count is not None and atom_count != int(expected_atoms): + raise ValueError(f"Gaussian fchk atom count {atom_count} does not match {expected_atoms} atoms.") + + start = None + expected_values = None + for index, line in enumerate(lines): + if line.startswith("Cartesian Force Constants"): + start = index + 1 + expected_values = _fchk_array_header_count(line) + break + if start is None or expected_values is None: + raise ValueError(f"Gaussian fchk does not contain Cartesian Force Constants: {path}") + + values: list[float] = [] + for line in lines[start:]: + for token in line.replace("D", "E").split(): + try: + values.append(float(token)) + except ValueError: + continue + if len(values) == expected_values: + break + if len(values) == expected_values: + break + if len(values) != expected_values: + raise ValueError(f"Gaussian fchk Cartesian Force Constants are incomplete: read {len(values)} of {expected_values}.") + + ndim = 3 * int(expected_atoms) if expected_atoms is not None else None + if ndim is None and atom_count is not None: + ndim = 3 * int(atom_count) + inferred_ndim = _infer_lower_triangle_dimension(expected_values) + if ndim is None: + ndim = inferred_ndim + if inferred_ndim != ndim: + raise ValueError(f"Gaussian fchk Hessian dimension {inferred_ndim} does not match expected dimension {ndim}.") + + hessian = np.zeros((ndim, ndim), dtype=float) + cursor = 0 + for row in range(ndim): + for column in range(row + 1): + value = values[cursor] + hessian[row, column] = value + hessian[column, row] = value + cursor += 1 + return hessian * HARTREE_PER_BOHR2_TO_HARTREE_PER_ANG2 + + +def _load_gaussian_frequency_hessian(log_path: str | os.PathLike[str], input_path: str | os.PathLike[str], natoms: int) -> np.ndarray: + del log_path + input_path = Path(input_path) + fchk_path = input_path.with_suffix(".fchk") + if fchk_path.is_file(): + return parse_gaussian_fchk_hessian(fchk_path, expected_atoms=natoms) + + chk_path = input_path.with_suffix(".chk") + if chk_path.is_file(): + try: + run_gaussian_formchk(chk_path, fchk_path) + return parse_gaussian_fchk_hessian(fchk_path, expected_atoms=natoms) + except Exception as formchk_error: + raise RuntimeError( + f"Gaussian frequency Hessian requires a readable fchk file; formchk failed for {chk_path}." + ) from formchk_error + + raise FileNotFoundError( + f"Gaussian frequency Hessian requires {fchk_path.name} or checkpoint {chk_path.name}; " + "ordinary Gaussian logs are not accepted as Hessian sources." + ) + + +def parse_gaussian_log( + path: str | os.PathLike[str], + *, + input_path: str | os.PathLike[str] | None = None, + expect_hessian: bool = False, +) -> QMReferenceResult: + path = os.fspath(path) + with open(path, "r", encoding="utf-8", errors="replace") as handle: + lines = handle.readlines() + text = "".join(lines) + if "Normal termination" not in text or "Error termination" in text: + raise RuntimeError(f"Gaussian job did not terminate normally: {path}") + atoms = _parse_orientation(lines) + energy = _parse_energy(lines) + if expect_hessian: + raise ValueError( + "Gaussian Hessian parsing from log is disabled; parse Cartesian Force Constants from a formatted checkpoint." + ) + return QMReferenceResult( + atoms=atoms, + energy_hartree=float(energy), + input_path=os.fspath(input_path) if input_path is not None else str(Path(path).with_suffix(".gjf")), + log_path=path, + hessian=None, + ) + + +def parse_gaussian_force_log( + path: str | os.PathLike[str], + *, + expected_atoms: int | None = None, +) -> tuple[float, np.ndarray]: + path = os.fspath(path) + with open(path, "r", encoding="utf-8", errors="replace") as handle: + lines = handle.readlines() + text = "".join(lines) + if "Normal termination" not in text or "Error termination" in text: + raise RuntimeError(f"Gaussian force job did not terminate normally: {path}") + energy = _parse_energy(lines) + block_start = None + for index, line in enumerate(lines): + if "Forces (Hartrees/Bohr)" in line: + block_start = index + if block_start is None: + raise ValueError(f"Gaussian log does not contain a Forces (Hartrees/Bohr) block: {path}") + + forces: list[tuple[float, float, float]] = [] + collecting = False + for line in lines[block_start + 1:]: + stripped = line.strip() + if not stripped: + if collecting: + break + continue + if set(stripped) == {"-"}: + if collecting: + break + continue + parts = stripped.replace("D", "E").split() + if len(parts) < 5: + continue + try: + int(parts[0]) + int(parts[1]) + row = (float(parts[2]), float(parts[3]), float(parts[4])) + except ValueError: + continue + forces.append(row) + collecting = True + if expected_atoms is not None and len(forces) != int(expected_atoms): + raise ValueError(f"Gaussian force block reports {len(forces)} atoms but {expected_atoms} were expected.") + if not forces: + raise ValueError(f"Gaussian force block is empty: {path}") + return float(energy), np.asarray(forces, dtype=float) / BOHR_TO_ANGSTROM + + +class GaussianReferenceRunner: + def __init__(self, config: QMReferenceConfig): + self.config = config + + def _charge_mult(self, atoms: Atoms, charge: int | None, multiplicity: int | None) -> tuple[int, int]: + resolved_charge = int(atoms.info.get("charge", 0) if charge is None else charge) + resolved_mult = int(atoms.info.get("mult", 1) if multiplicity is None else multiplicity) + return resolved_charge, resolved_mult + + def _run( + self, + atoms: Atoms, + prefix: str, + *, + task: str, + charge: int | None = None, + multiplicity: int | None = None, + torsion: tuple[int, int, int, int] | None = None, + torsion_angle_deg: float | None = None, + frozen_indices: Iterable[int] | None = None, + wfn_path: str | os.PathLike[str] | None = None, + expect_hessian: bool = False, + ) -> QMReferenceResult: + resolved_charge, resolved_mult = self._charge_mult(atoms, charge, multiplicity) + input_path = f"{prefix}_{_TASK_SUFFIX.get(task, task)}.gjf" + write_gaussian_input( + input_path, + atoms, + self.config, + task=task, + charge=resolved_charge, + multiplicity=resolved_mult, + torsion=torsion, + torsion_angle_deg=torsion_angle_deg, + frozen_indices=frozen_indices, + wfn_path=wfn_path, + ) + log_path = run_gaussian_input(input_path, self.config) + wfn_path = str(Path(input_path).with_suffix(".chk")) + self.last_wfn_path = wfn_path + if not expect_hessian: + result = parse_gaussian_log(log_path, input_path=input_path) + return QMReferenceResult( + atoms=result.atoms, + energy_hartree=result.energy_hartree, + input_path=result.input_path, + log_path=result.log_path, + hessian=result.hessian, + wfn_path=wfn_path, + ) + result = parse_gaussian_log(log_path, input_path=input_path) + hessian = _load_gaussian_frequency_hessian(log_path, input_path, len(result.atoms)) + return QMReferenceResult( + atoms=result.atoms, + energy_hartree=result.energy_hartree, + input_path=result.input_path, + log_path=result.log_path, + hessian=hessian, + wfn_path=wfn_path, + ) + + def optimize( + self, + atoms: Atoms, + prefix: str, + *, + charge: int | None = None, + multiplicity: int | None = None, + frozen_indices: Iterable[int] | None = None, + wfn_path: str | os.PathLike[str] | None = None, + ) -> QMReferenceResult: + return self._run( + atoms, + prefix, + task="opt", + charge=charge, + multiplicity=multiplicity, + frozen_indices=frozen_indices, + wfn_path=wfn_path, + ) + + def opt_frequency( + self, + atoms: Atoms, + prefix: str, + *, + charge: int | None = None, + multiplicity: int | None = None, + frozen_indices: Iterable[int] | None = None, + wfn_path: str | os.PathLike[str] | None = None, + ) -> QMReferenceResult: + return self._run( + atoms, + prefix, + task="opt_frequency", + charge=charge, + multiplicity=multiplicity, + frozen_indices=frozen_indices, + wfn_path=wfn_path, + expect_hessian=True, + ) + + def constrained_torsion_opt( + self, + atoms: Atoms, + prefix: str, + *, + torsion: tuple[int, int, int, int], + torsion_angle_deg: float, + charge: int | None = None, + multiplicity: int | None = None, + wfn_path: str | os.PathLike[str] | None = None, + ) -> QMReferenceResult: + return self._run( + atoms, + prefix, + task="constrained_opt", + charge=charge, + multiplicity=multiplicity, + torsion=torsion, + torsion_angle_deg=torsion_angle_deg, + wfn_path=wfn_path, + ) + + def single_point( + self, + atoms: Atoms, + prefix: str, + *, + charge: int | None = None, + multiplicity: int | None = None, + wfn_path: str | os.PathLike[str] | None = None, + ) -> QMReferenceResult: + return self._run( + atoms, + prefix, + task="sp", + charge=charge, + multiplicity=multiplicity, + wfn_path=wfn_path, + ) + + def frequency( + self, + atoms: Atoms, + prefix: str, + *, + charge: int | None = None, + multiplicity: int | None = None, + wfn_path: str | os.PathLike[str] | None = None, + ) -> QMReferenceResult: + return self._run( + atoms, + prefix, + task="freq", + charge=charge, + multiplicity=multiplicity, + wfn_path=wfn_path, + expect_hessian=True, + ) + + def gradient( + self, + atoms: Atoms, + prefix: str, + *, + charge: int | None = None, + multiplicity: int | None = None, + wfn_path: str | os.PathLike[str] | None = None, + ) -> tuple[float, np.ndarray, str]: + resolved_charge, resolved_mult = self._charge_mult(atoms, charge, multiplicity) + input_path = f"{prefix}_{_TASK_SUFFIX['gradient']}.gjf" + write_gaussian_input( + input_path, + atoms, + self.config, + task="gradient", + charge=resolved_charge, + multiplicity=resolved_mult, + wfn_path=wfn_path, + ) + log_path = run_gaussian_input(input_path, self.config) + energy, forces = parse_gaussian_force_log(log_path, expected_atoms=len(atoms)) + wfn_path = str(Path(input_path).with_suffix(".chk")) + self.last_wfn_path = wfn_path + return energy, forces, wfn_path + + +def build_qm_reference_runner(config: QMReferenceConfig): + if not config.iqm: + return None + if config.qm_engine == "orca": + from .orca import ORCAReferenceRunner + + return ORCAReferenceRunner(config) + return GaussianReferenceRunner(config) diff --git a/maple/function/dispatcher/parmfit/utils/QMInterface/orca.py b/maple/function/dispatcher/parmfit/utils/QMInterface/orca.py new file mode 100644 index 00000000..26acdc12 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/QMInterface/orca.py @@ -0,0 +1,519 @@ +"""ORCA-backed QM reference jobs for ParmFit.""" + +from __future__ import annotations + +import os +import math +from pathlib import Path +import shutil +import subprocess as sp +from typing import Iterable + +import numpy as np +from ase import Atoms + +from .calculator import QMReferenceConfig, QMReferenceResult + +BOHR_TO_ANGSTROM = 0.529177210903 +HARTREE_PER_BOHR2_TO_HARTREE_PER_ANG2 = 1.0 / (BOHR_TO_ANGSTROM * BOHR_TO_ANGSTROM) + +_TASK_SUFFIX = { + "opt_frequency": "optfreq", + "constrained_opt": "constr_opt", + "gradient": "force", + "sp": "sp", + "opt": "opt", + "freq": "freq", +} + + +def _task_route(task: str) -> str: + task = str(task).strip().lower() + if task == "sp": + return "" + if task == "opt_frequency": + return "Opt Freq" + if task == "freq": + return "Freq" + if task == "gradient": + return "EnGrad" + if task == "constrained_opt": + return "Opt" + if task == "opt": + return "Opt" + raise ValueError(f"Unknown ORCA QM task {task!r}.") + + +def _orca_keywords(config: QMReferenceConfig, task: str, *, wfn_path: str | os.PathLike[str] | None = None) -> str: + task_name = str(task).strip().lower() + level = config.sp_level if task_name == "sp" else config.opt_level + # I might not consider supporting semi-empirical methods like AM1, PM3, PM6, etc. + # Even xTB series methods: why using xTB for QM reference? + theory, basis = (part.strip() for part in str(level).strip().split("/", 1)) + parts = [theory, basis] + route = config.sp_route if task_name == "sp" else config.opt_route + if route: + parts.append(route) + task_route = _task_route(task) + if task_route: + parts.append(task_route) + if wfn_path is not None: + parts.append("MOREAD") + return "! " + " ".join(part for part in parts if part) + + +def _wrap_orca_constraint_angle(angle_deg: float) -> float: + wrapped = (float(angle_deg) + 180.0) % 360.0 - 180.0 + if wrapped <= -180.0: + wrapped += 360.0 + return wrapped + + +def write_orca_input( + path: str | os.PathLike[str], + atoms: Atoms, + config: QMReferenceConfig, + *, + task: str, + charge: int = 0, + multiplicity: int = 1, + torsion: tuple[int, int, int, int] | None = None, + torsion_angle_deg: float | None = None, + frozen_indices: Iterable[int] | None = None, + wfn_path: str | os.PathLike[str] | None = None, +) -> str: + path = os.fspath(path) + Path(path).parent.mkdir(parents=True, exist_ok=True) + frozen = tuple(int(index) for index in (frozen_indices or ())) + symbols = atoms.get_chemical_symbols() + positions = np.asarray(atoms.get_positions(), dtype=float) + with open(path, "w", encoding="utf-8") as handle: + handle.write(f"{_orca_keywords(config, task, wfn_path=wfn_path)}\n") + handle.write(f"%pal nprocs {int(config.qm_nproc)} end\n") + maxcore = max(1, int(math.ceil(float(config.qm_mem) * 1024.0 / max(int(config.qm_nproc), 1)))) + handle.write(f"%maxcore {maxcore:d}\n") + if wfn_path is not None: + handle.write(f'%moinp "{os.fspath(wfn_path)}"\n') + if torsion is not None or frozen: + handle.write("%geom\n") + handle.write(" Constraints\n") + if torsion is not None: + if torsion_angle_deg is None: + raise ValueError("torsion_angle_deg is required when torsion is provided.") + zero_based = tuple(int(value) - 1 for value in torsion) + wrapped_angle = _wrap_orca_constraint_angle(float(torsion_angle_deg)) + handle.write( + " { D " + + " ".join(str(value) for value in zero_based) + + f" {wrapped_angle:.6f} C }}\n" + ) + for index in frozen: + handle.write(f" {{ C {int(index):d} C }}\n") + handle.write(" end\n") + handle.write("end\n") + handle.write(f"* xyz {int(charge)} {int(multiplicity)}\n") + for symbol, xyz in zip(symbols, positions, strict=True): + handle.write(f" {symbol:<2s} {float(xyz[0]):16.8f} {float(xyz[1]):16.8f} {float(xyz[2]):16.8f}\n") + handle.write("*\n") + return path + + +def _resolve_orca_command() -> str: + resolved = shutil.which("orca") + if resolved: + return resolved + raise RuntimeError("ORCA executable was not found. Expected command: orca.") + + +def run_orca_input(path: str | os.PathLike[str], config: QMReferenceConfig) -> str: + del config + path = Path(path) + command = _resolve_orca_command() + result = sp.run([command, path.name], cwd=str(path.parent), capture_output=True, text=True) + out_path = path.with_suffix(".out") + if result.stdout: + out_path.write_text(result.stdout, encoding="utf-8") + if result.returncode != 0: + detail = (result.stderr or result.stdout or f"return code {result.returncode}").strip() + raise RuntimeError(f"ORCA execution failed for {path}: {detail}") + if not out_path.is_file(): + raise FileNotFoundError(f"ORCA did not create output for {path}.") + return str(out_path) + + +def _parse_orca_energy(lines: list[str]) -> float: + energy = None + for line in lines: + if "FINAL SINGLE POINT ENERGY" in line: + energy = float(line.split()[-1].replace("D", "E")) + if energy is None: + raise ValueError("ORCA output does not contain a final single point energy.") + return float(energy) + + +def _parse_orca_coordinates(lines: list[str]) -> Atoms: + start = None + for index, line in enumerate(lines): + if "CARTESIAN COORDINATES (ANGSTROEM)" in line.upper(): + start = index + if start is None: + raise ValueError("ORCA output does not contain Cartesian coordinates.") + + symbols: list[str] = [] + positions: list[tuple[float, float, float]] = [] + collecting = False + for line in lines[start + 1:]: + stripped = line.strip() + if not stripped: + if collecting: + break + continue + if set(stripped) == {"-"}: + continue + parts = stripped.split() + if len(parts) < 4: + if collecting: + break + continue + try: + xyz = (float(parts[1]), float(parts[2]), float(parts[3])) + except ValueError: + if collecting: + break + continue + symbols.append(parts[0]) + positions.append(xyz) + collecting = True + if not symbols: + raise ValueError("ORCA Cartesian coordinate block has no atoms.") + return Atoms(symbols=symbols, positions=positions) + + +def parse_orca_output( + path: str | os.PathLike[str], + *, + input_path: str | os.PathLike[str] | None = None, + hessian: np.ndarray | None = None, +) -> QMReferenceResult: + path = os.fspath(path) + with open(path, "r", encoding="utf-8", errors="replace") as handle: + lines = handle.readlines() + text = "".join(lines) + if "ORCA TERMINATED NORMALLY" not in text or "error termination" in text.lower(): + raise RuntimeError(f"ORCA job did not terminate normally: {path}") + atoms = _parse_orca_coordinates(lines) + energy = _parse_orca_energy(lines) + return QMReferenceResult( + atoms=atoms, + energy_hartree=energy, + input_path=os.fspath(input_path) if input_path is not None else str(Path(path).with_suffix(".inp")), + log_path=path, + hessian=hessian, + ) + + +def _next_orca_engrad_value(lines: list[str], start: int) -> tuple[int, str]: + cursor = start + while cursor < len(lines): + stripped = lines[cursor].strip() + cursor += 1 + if not stripped or stripped.startswith("#"): + continue + return cursor, stripped.replace("D", "E") + raise ValueError("Unexpected end of ORCA engrad file.") + + +def parse_orca_engrad( + path: str | os.PathLike[str], + *, + expected_atoms: int | None = None, +) -> tuple[float, np.ndarray]: + with open(path, "r", encoding="utf-8", errors="replace") as handle: + lines = handle.readlines() + + natoms = None + energy = None + gradients: list[float] = [] + for index, line in enumerate(lines): + lower = line.lower() + if "number of atoms" in lower: + _, value = _next_orca_engrad_value(lines, index + 1) + natoms = int(value.split()[0]) + elif "current total energy" in lower: + _, value = _next_orca_engrad_value(lines, index + 1) + energy = float(value.split()[0]) + elif "current gradient" in lower: + if natoms is None: + raise ValueError("ORCA engrad gradient appears before the atom count.") + cursor = index + 1 + gradients = [] + while len(gradients) < 3 * natoms: + cursor, value = _next_orca_engrad_value(lines, cursor) + gradients.append(float(value.split()[0])) + break + + if natoms is None: + raise ValueError(f"ORCA engrad file does not report atom count: {path}") + if expected_atoms is not None and natoms != int(expected_atoms): + raise ValueError(f"ORCA engrad reports {natoms} atoms but {expected_atoms} were expected.") + if energy is None: + raise ValueError(f"ORCA engrad file does not report total energy: {path}") + if len(gradients) != 3 * natoms: + raise ValueError(f"ORCA engrad gradient block is incomplete: {path}") + gradient = np.asarray(gradients, dtype=float).reshape((natoms, 3)) + return float(energy), -gradient / BOHR_TO_ANGSTROM + + +def _parse_orca_hessian_atom_count(lines: list[str]) -> int | None: + for index, line in enumerate(lines): + if line.strip().lower() == "$atoms": + cursor = index + 1 + while cursor < len(lines) and not lines[cursor].strip(): + cursor += 1 + if cursor >= len(lines): + raise ValueError("ORCA hessian $atoms block is missing its atom count.") + return int(lines[cursor].split()[0]) + return None + + +def parse_orca_hessian(path: str | os.PathLike[str], *, expected_atoms: int | None = None) -> np.ndarray: + with open(path, "r", encoding="utf-8", errors="replace") as handle: + lines = handle.readlines() + atom_count = _parse_orca_hessian_atom_count(lines) + if expected_atoms is not None and atom_count is not None and atom_count != int(expected_atoms): + raise ValueError(f"ORCA hessian atoms block reports {atom_count} atoms but {expected_atoms} were expected.") + start = None + for index, line in enumerate(lines): + if line.strip().lower() == "$hessian": + start = index + 1 + break + if start is None: + raise ValueError(f"ORCA hessian file does not contain a $hessian block: {path}") + cursor = start + while cursor < len(lines) and not lines[cursor].strip(): + cursor += 1 + if cursor >= len(lines): + raise ValueError("ORCA hessian block is missing its dimension.") + ndim = int(lines[cursor].split()[0]) + if expected_atoms is not None and ndim != 3 * int(expected_atoms): + raise ValueError(f"ORCA hessian dimension {ndim} does not match {expected_atoms} atoms.") + if atom_count is not None and ndim != 3 * int(atom_count): + raise ValueError(f"ORCA hessian dimension {ndim} does not match atoms block count {atom_count}.") + cursor += 1 + hessian = np.zeros((ndim, ndim), dtype=float) + filled = np.zeros((ndim, ndim), dtype=bool) + columns: list[int] = [] + for line in lines[cursor:]: + parts = line.replace("D", "E").split() + if not parts: + continue + if parts[0].lower().startswith("$"): + break + if all(part.lstrip("-").isdigit() for part in parts): + columns = [int(part) for part in parts] + continue + try: + row = int(parts[0]) + values = [float(value) for value in parts[1:]] + except ValueError: + continue + if row < 0 or row >= ndim: + continue + for column, value in zip(columns, values, strict=False): + if column < 0 or column >= ndim: + continue + hessian[row, column] = value + filled[row, column] = True + if not np.all(filled): + read_values = int(np.count_nonzero(filled)) + raise ValueError(f"ORCA hessian block is incomplete: read {read_values} of {ndim * ndim} matrix values.") + if not np.allclose(hessian, hessian.T, rtol=0.0, atol=1.0e-8): + max_diff = float(np.max(np.abs(hessian - hessian.T))) + raise ValueError(f"ORCA hessian matrix is not symmetric; max absolute difference is {max_diff:.3e}.") + return hessian * HARTREE_PER_BOHR2_TO_HARTREE_PER_ANG2 + + +class ORCAReferenceRunner: + def __init__(self, config: QMReferenceConfig): + self.config = config + + def _charge_mult(self, atoms: Atoms, charge: int | None, multiplicity: int | None) -> tuple[int, int]: + resolved_charge = int(atoms.info.get("charge", 0) if charge is None else charge) + resolved_mult = int(atoms.info.get("mult", 1) if multiplicity is None else multiplicity) + return resolved_charge, resolved_mult + + def _run( + self, + atoms: Atoms, + prefix: str, + *, + task: str, + charge: int | None = None, + multiplicity: int | None = None, + torsion: tuple[int, int, int, int] | None = None, + torsion_angle_deg: float | None = None, + frozen_indices: Iterable[int] | None = None, + wfn_path: str | os.PathLike[str] | None = None, + expect_hessian: bool = False, + ) -> QMReferenceResult: + resolved_charge, resolved_mult = self._charge_mult(atoms, charge, multiplicity) + input_path = f"{prefix}_{_TASK_SUFFIX.get(task, task)}.inp" + write_orca_input( + input_path, + atoms, + self.config, + task=task, + charge=resolved_charge, + multiplicity=resolved_mult, + torsion=torsion, + torsion_angle_deg=torsion_angle_deg, + frozen_indices=frozen_indices, + wfn_path=wfn_path, + ) + output_path = run_orca_input(input_path, self.config) + hessian = None + if expect_hessian: + hessian_path = str(Path(input_path).with_suffix(".hess")) + if not os.path.isfile(hessian_path): + raise FileNotFoundError(f"ORCA frequency job did not create {hessian_path}.") + hessian = parse_orca_hessian(hessian_path, expected_atoms=len(atoms)) + result = parse_orca_output(output_path, input_path=input_path, hessian=hessian) + wfn_path = str(Path(input_path).with_suffix(".gbw")) + self.last_wfn_path = wfn_path + return QMReferenceResult( + atoms=result.atoms, + energy_hartree=result.energy_hartree, + input_path=result.input_path, + log_path=result.log_path, + hessian=result.hessian, + wfn_path=wfn_path, + ) + + def optimize( + self, + atoms: Atoms, + prefix: str, + *, + charge: int | None = None, + multiplicity: int | None = None, + frozen_indices: Iterable[int] | None = None, + wfn_path: str | os.PathLike[str] | None = None, + ) -> QMReferenceResult: + return self._run( + atoms, + prefix, + task="opt", + charge=charge, + multiplicity=multiplicity, + frozen_indices=frozen_indices, + wfn_path=wfn_path, + ) + + def opt_frequency( + self, + atoms: Atoms, + prefix: str, + *, + charge: int | None = None, + multiplicity: int | None = None, + frozen_indices: Iterable[int] | None = None, + wfn_path: str | os.PathLike[str] | None = None, + ) -> QMReferenceResult: + return self._run( + atoms, + prefix, + task="opt_frequency", + charge=charge, + multiplicity=multiplicity, + frozen_indices=frozen_indices, + wfn_path=wfn_path, + expect_hessian=True, + ) + + def constrained_torsion_opt( + self, + atoms: Atoms, + prefix: str, + *, + torsion: tuple[int, int, int, int], + torsion_angle_deg: float, + charge: int | None = None, + multiplicity: int | None = None, + wfn_path: str | os.PathLike[str] | None = None, + ) -> QMReferenceResult: + return self._run( + atoms, + prefix, + task="constrained_opt", + charge=charge, + multiplicity=multiplicity, + torsion=torsion, + torsion_angle_deg=torsion_angle_deg, + wfn_path=wfn_path, + ) + + def single_point( + self, + atoms: Atoms, + prefix: str, + *, + charge: int | None = None, + multiplicity: int | None = None, + wfn_path: str | os.PathLike[str] | None = None, + ) -> QMReferenceResult: + return self._run( + atoms, + prefix, + task="sp", + charge=charge, + multiplicity=multiplicity, + wfn_path=wfn_path, + ) + + def frequency( + self, + atoms: Atoms, + prefix: str, + *, + charge: int | None = None, + multiplicity: int | None = None, + wfn_path: str | os.PathLike[str] | None = None, + ) -> QMReferenceResult: + return self._run( + atoms, + prefix, + task="freq", + charge=charge, + multiplicity=multiplicity, + wfn_path=wfn_path, + expect_hessian=True, + ) + + def gradient( + self, + atoms: Atoms, + prefix: str, + *, + charge: int | None = None, + multiplicity: int | None = None, + wfn_path: str | os.PathLike[str] | None = None, + ) -> tuple[float, np.ndarray, str]: + resolved_charge, resolved_mult = self._charge_mult(atoms, charge, multiplicity) + input_path = f"{prefix}_{_TASK_SUFFIX['gradient']}.inp" + write_orca_input( + input_path, + atoms, + self.config, + task="gradient", + charge=resolved_charge, + multiplicity=resolved_mult, + wfn_path=wfn_path, + ) + run_orca_input(input_path, self.config) + engrad_path = str(Path(input_path).with_suffix(".engrad")) + if not os.path.isfile(engrad_path): + raise FileNotFoundError(f"ORCA gradient job did not create {engrad_path}.") + energy, forces = parse_orca_engrad(engrad_path, expected_atoms=len(atoms)) + wfn_path = str(Path(input_path).with_suffix(".gbw")) + self.last_wfn_path = wfn_path + return energy, forces, wfn_path diff --git a/maple/function/dispatcher/parmfit/utils/Scan/__init__.py b/maple/function/dispatcher/parmfit/utils/Scan/__init__.py new file mode 100644 index 00000000..69823b9f --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/Scan/__init__.py @@ -0,0 +1,14 @@ +"""Usage: expose the constrained silent scan API.""" + +from .api import read_scan_final_atoms, run_silent_scan +from .engine import SilentScanEngine +from .models import ScanConstraint, SilentScanOptions, SilentScanResult + +__all__ = [ + "ScanConstraint", + "SilentScanEngine", + "SilentScanOptions", + "SilentScanResult", + "read_scan_final_atoms", + "run_silent_scan", +] diff --git a/maple/function/dispatcher/parmfit/utils/Scan/api.py b/maple/function/dispatcher/parmfit/utils/Scan/api.py new file mode 100644 index 00000000..f6ec9f26 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/Scan/api.py @@ -0,0 +1,76 @@ +"""Usage: provide public helpers for running and reading silent scans.""" + +from __future__ import annotations + +from pathlib import Path + +import numpy as np +from ase import Atoms + +from .engine import SilentScanEngine +from .models import ScanConstraint, SilentScanOptions, SilentScanResult + + +def _constraint_rows(constraints: list) -> list: + rows = [] + for constraint in constraints: + if isinstance(constraint, ScanConstraint): + rows.append(constraint.as_legacy_row()) + else: + rows.append(list(constraint)) + return rows + + +def run_silent_scan( + *, + output: str, + atoms: Atoms, + constraints: list, + options: SilentScanOptions | None = None, + params: dict | None = None, + method: str = "lbfgs", + constraint_mode: str = "fixinternals", +) -> SilentScanResult: + resolved_params = options.to_params() if options is not None else dict(params or {}) + if options is not None: + method = options.backend + constraint_mode = options.constraint_mode + xyz_path = SilentScanEngine( + output=output, + atoms=atoms, + constraints=_constraint_rows(constraints), + params=resolved_params, + method=method, + constraint_mode=constraint_mode, + ).run() + return SilentScanResult(output_path=output, xyz_path=xyz_path) + + +def read_scan_final_atoms(xyz_path: str) -> Atoms: + lines = Path(xyz_path).read_text(encoding="utf-8").splitlines() + index = 0 + last_symbols: list[str] = [] + last_positions: list[list[float]] = [] + while index < len(lines): + if not lines[index].strip(): + index += 1 + continue + natoms = int(lines[index].strip()) + frame_start = index + 2 + frame_end = frame_start + natoms + if frame_end > len(lines): + raise ValueError(f"Incomplete XYZ frame in scan file: {xyz_path}") + symbols: list[str] = [] + positions: list[list[float]] = [] + for raw in lines[frame_start:frame_end]: + parts = raw.split() + if len(parts) < 4: + raise ValueError(f"Invalid XYZ atom row in scan file {xyz_path}: {raw!r}") + symbols.append(parts[0]) + positions.append([float(parts[1]), float(parts[2]), float(parts[3])]) + last_symbols = symbols + last_positions = positions + index = frame_end + if not last_symbols: + raise ValueError(f"Scan XYZ file contains no frames: {xyz_path}") + return Atoms(symbols=last_symbols, positions=np.asarray(last_positions, dtype=float)) diff --git a/maple/function/dispatcher/parmfit/utils/Scan/engine.py b/maple/function/dispatcher/parmfit/utils/Scan/engine.py new file mode 100644 index 00000000..d47d6bc1 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/Scan/engine.py @@ -0,0 +1,450 @@ +"""Usage: execute constrained silent scan grids with ASE optimizers.""" + +from __future__ import annotations + +import os +from copy import deepcopy +from typing import Callable, Optional + +from ase import Atoms +from ase.constraints import FixInternals +from ase.neighborlist import NeighborList, natural_cutoffs + +from .optimizer import CGBS, CGWS, LBFGS + +class SilentScanEngine: + def __init__( + self, + *, + output: str, + atoms: Atoms, + constraints: list, + params: Optional[dict] = None, + method: str = "lbfgs", + constraint_mode: str = "fixinternals", + ): + self.output = output + self.atoms = atoms + self.raw_constraints = deepcopy(constraints) + self.params = deepcopy(params or {}) + self.backend = self.params.get("backend", method).strip().lower() + self.constraint_mode = self.params.get("constraint_mode", constraint_mode).strip().lower() + self.mode = str(self.params.get("mode", "relaxed")).strip().lower() + + opt = dict(self.params.get("opt", {})) + opt["write_traj"] = False + opt["verbose"] = 0 + self.params["opt"] = opt + self.params["backend"] = self.backend + self.params["constraint_mode"] = self.constraint_mode + + self.constraints = self._convert_constraints(self.raw_constraints) + self.initial_calc = atoms.calc + self._threshold_attrs = ["f_max_th", "f_rms_th", "dp_max_th", "dp_rms_th"] + self._initial_thresholds = {attr: getattr(self.atoms, attr, 1.0e10) for attr in self._threshold_attrs} + self._adj = self._build_connectivity(self.atoms) + self.xyz_file = None + + def _log_info(self, info) -> None: + if isinstance(info, str): + lines = [info] + else: + lines = list(info) + with open(self.output, "a", encoding="utf-8") as handle: + for line in lines: + handle.write(str(line)) + + def _convert_constraints(self, original_constraints: list) -> list: + converted = [] + for item in original_constraints: + if len(item) == 4: + a1, a2, step, steps = item + converted.append({"type": "distance", "atoms": [a1, a2], "step": step, "steps": steps}) + elif len(item) == 5: + a1, a2, a3, step, steps = item + converted.append({"type": "angle", "atoms": [a1, a2, a3], "step": step, "steps": steps}) + elif len(item) == 6: + a1, a2, a3, a4, step, steps = item + converted.append({"type": "dihedral", "atoms": [a1, a2, a3, a4], "step": step, "steps": steps}) + else: + raise ValueError(f"Unsupported constraint format: {item}") + return converted + + def _generate_scan_values(self) -> list[list[float]]: + scan_values: list[list[float]] = [] + for constraint in self.constraints: + atoms_idx = [atom - 1 for atom in constraint["atoms"]] + if constraint["type"] == "distance": + initial = self.atoms.get_distance(*atoms_idx) + elif constraint["type"] == "angle": + initial = self.atoms.get_angle(*atoms_idx) + elif constraint["type"] == "dihedral": + initial = self.atoms.get_dihedral(*atoms_idx) + else: + raise ValueError(f"Unknown constraint type: {constraint['type']}") + scan_values.append([initial + i * constraint["step"] for i in range(constraint["steps"] + 1)]) + return scan_values + + def _build_fix_internals(self, current_values: list[float]) -> FixInternals: + bonds, angles, dihedrals = [], [], [] + for idx, constraint in enumerate(self.constraints): + atoms_idx = [atom - 1 for atom in constraint["atoms"]] + value = current_values[idx] + if constraint["type"] == "distance": + bonds.append([value, atoms_idx]) + elif constraint["type"] == "angle": + angles.append([value, atoms_idx]) + elif constraint["type"] == "dihedral": + dihedrals.append([value, atoms_idx]) + return FixInternals( + bonds=bonds if bonds else None, + angles_deg=angles if angles else None, + dihedrals_deg=dihedrals if dihedrals else None, + ) + + def _safe_copy(self, atoms: Atoms) -> Atoms: + copied = atoms.copy() + copied.info = dict(atoms.info) + copied.calc = atoms.calc if atoms.calc is not None else self.initial_calc + for attr, value in self._initial_thresholds.items(): + setattr(copied, attr, value) + return copied + + def _print_progress(self, idx: int, total: int, coord: list[float]) -> None: + coord_str = "[" + ", ".join(f"{value:.2f}" for value in coord) + "]" + self._log_info("\n") + self._log_info("-" * 70) + self._log_info(f"\n Scanning combination {idx}/{total}: {coord_str}\n") + + def _set_constraint(self, atoms: Atoms, constraint) -> None: + if hasattr(atoms, "set_constraint"): + atoms.set_constraint(constraint) + return + setattr(atoms, "constraint", constraint) + + def _apply_constraints(self, atoms: Atoms, coord: list[float]) -> Atoms: + self._set_constraint(atoms, self._build_fix_internals(coord)) + if atoms.calc is None: + atoms.calc = self.initial_calc + return atoms + + def _apply_rigid_geometry(self, atoms: Atoms, coord: list[float]) -> Atoms: + self._set_constraint(atoms, None) + for idx, constraint in enumerate(self.constraints): + value = coord[idx] + if constraint["type"] == "distance": + mask, a0, a1 = self._get_rigid_mask(constraint) + atoms.set_distance(a0, a1, value, fix=0, mask=mask) + elif constraint["type"] == "angle": + mask, a1, a2, a3 = self._get_rigid_mask(constraint) + atoms.set_angle(a1, a2, a3, value, mask=mask) + elif constraint["type"] == "dihedral": + mask, a1, a2, a3, a4 = self._get_rigid_mask(constraint) + atoms.set_dihedral(a1, a2, a3, a4, value, mask=mask) + else: + raise ValueError(f"Unknown constraint type: {constraint['type']}") + if atoms.calc is None: + atoms.calc = self.initial_calc + return atoms + + def _optimizer_constraint_options(self) -> dict[str, list[tuple[int, ...]]]: + options: dict[str, list[tuple[int, ...]]] = { + "bond_constraints": [], + "angle_constraints": [], + "torsion_constraints": [], + } + for constraint in self.constraints: + atoms = tuple(int(atom) for atom in constraint["atoms"]) + if constraint["type"] == "distance": + options["bond_constraints"].append(atoms) + elif constraint["type"] == "angle": + options["angle_constraints"].append(atoms) + elif constraint["type"] == "dihedral": + options["torsion_constraints"].append(atoms) + else: + raise ValueError(f"Unknown constraint type: {constraint['type']}") + return options + + def _build_optimizer_params(self, *, use_projection: bool = False) -> dict: + params = deepcopy(self.params) + opt = dict(params.get("opt", {})) + opt["write_traj"] = False + opt["verbose"] = 0 + if self.backend == "lbfgs": + opt["use_projection"] = bool(use_projection) + opt.setdefault("use_line_search", False) + if use_projection: + opt.update(self._optimizer_constraint_options()) + if self.backend == "lbfgs": + opt["use_line_search"] = False + params["opt"] = opt + return params + + def _run_fixinternals_optimizer(self, atoms: Atoms) -> Atoms: + if self.mode == "rigid": + return atoms + params = self._build_optimizer_params() + if self.backend == "lbfgs": + optimizer = LBFGS(atoms, output=self.output, paras=params) + elif self.backend == "cgws": + optimizer = CGWS(atoms, output=self.output, paras=params) + else: + optimizer = CGBS(atoms, output=self.output, paras=params) + return optimizer.run() + + def _run_projected_optimizer(self, atoms: Atoms) -> Atoms: + params = self._build_optimizer_params(use_projection=True) + if self.backend == "lbfgs": + optimizer = LBFGS(atoms, output=self.output, paras=params) + elif self.backend == "cgws": + optimizer = CGWS(atoms, output=self.output, paras=params) + else: + optimizer = CGBS(atoms, output=self.output, paras=params) + return optimizer.run() + + def _record_result(self, atoms: Atoms, coord: list[float], coords_list: list, energies: list) -> None: + energy = float(atoms.get_potential_energy(force_consistent=True)) + positions = atoms.get_positions() + symbols = atoms.get_chemical_symbols() + + self.xyz_file.write(f"{len(symbols)}\n") + coord_str = "[" + ", ".join(f"{value:.4f}" for value in coord) + "]" + self.xyz_file.write( + f"Scanning combination {self._current_index}/{self._total_combinations}: {coord_str} Energy = {energy:.10f}\n" + ) + for symbol, (x, y, z) in zip(symbols, positions): + self.xyz_file.write(f"{symbol:2s} {x: .10f} {y: .10f} {z: .10f}\n") + self.xyz_file.flush() + coords_list.append(coord[:]) + energies.append(energy) + + if self.mode == "rigid": + info = [f'\n{"Coordinates".center(70)}\n', "-" * 70 + "\n"] + for atom_index, atom in enumerate(atoms): + x, y, z = atom.position + info.append(f"{atom_index:<4} {atom.symbol:<2} {x:>20.4f} {y:>20.4f} {z:>20.4f}\n") + info.append(f"\n\nEnergy: {energy:>12.6f}\n") + self._log_info(info) + + def _scan_1d( + self, + scan_values: list[list[float]], + prepare_node: Callable[[Atoms, list[float]], Atoms], + relax_node: Callable[[Atoms], Atoms], + ) -> tuple[list, list]: + x_values = scan_values[0] + coords_list, energies = [], [] + atoms_current = self._safe_copy(self.atoms) + for value in x_values: + coord = [value] + self._current_index += 1 + self._print_progress(self._current_index, self._total_combinations, coord) + atoms_current = prepare_node(atoms_current, coord) + atoms_current = relax_node(atoms_current) + self._record_result(atoms_current, coord, coords_list, energies) + return coords_list, energies + + def _scan_2d( + self, + scan_values: list[list[float]], + prepare_node: Callable[[Atoms, list[float]], Atoms], + relax_node: Callable[[Atoms], Atoms], + ) -> tuple[list, list]: + x_values, y_values = scan_values[0], scan_values[1] + coords_list, energies = [], [] + grid_xy = {} + + atoms_current = self._safe_copy(self.atoms) + for ix, xv in enumerate(x_values): + coord = [xv, y_values[0]] + self._current_index += 1 + self._print_progress(self._current_index, self._total_combinations, coord) + atoms_current = prepare_node(atoms_current, coord) + atoms_current = relax_node(atoms_current) + grid_xy[(ix, 0)] = self._safe_copy(atoms_current) + self._record_result(atoms_current, coord, coords_list, energies) + + for ix, xv in enumerate(x_values): + atoms_current = self._safe_copy(grid_xy[(ix, 0)]) + for iy in range(1, len(y_values)): + coord = [xv, y_values[iy]] + self._current_index += 1 + self._print_progress(self._current_index, self._total_combinations, coord) + atoms_current = prepare_node(atoms_current, coord) + atoms_current = relax_node(atoms_current) + self._record_result(atoms_current, coord, coords_list, energies) + return coords_list, energies + + def _scan_3d( + self, + scan_values: list[list[float]], + prepare_node: Callable[[Atoms, list[float]], Atoms], + relax_node: Callable[[Atoms], Atoms], + ) -> tuple[list, list]: + x_values, y_values, z_values = scan_values[0], scan_values[1], scan_values[2] + coords_list, energies = [], [] + grid_xy = {} + + atoms_current = self._safe_copy(self.atoms) + for ix, xv in enumerate(x_values): + coord = [xv, y_values[0], z_values[0]] + self._current_index += 1 + self._print_progress(self._current_index, self._total_combinations, coord) + atoms_current = prepare_node(atoms_current, coord) + atoms_current = relax_node(atoms_current) + grid_xy[(ix, 0)] = self._safe_copy(atoms_current) + self._record_result(atoms_current, coord, coords_list, energies) + + for ix, xv in enumerate(x_values): + atoms_current = self._safe_copy(grid_xy[(ix, 0)]) + for iy in range(1, len(y_values)): + coord = [xv, y_values[iy], z_values[0]] + self._current_index += 1 + self._print_progress(self._current_index, self._total_combinations, coord) + atoms_current = prepare_node(atoms_current, coord) + atoms_current = relax_node(atoms_current) + grid_xy[(ix, iy)] = self._safe_copy(atoms_current) + self._record_result(atoms_current, coord, coords_list, energies) + + for ix, xv in enumerate(x_values): + for iy, yv in enumerate(y_values): + atoms_current = self._safe_copy(grid_xy[(ix, iy)]) + for iz, zv in enumerate(z_values): + if iz == 0: + continue + coord = [xv, yv, zv] + self._current_index += 1 + self._print_progress(self._current_index, self._total_combinations, coord) + atoms_current = prepare_node(atoms_current, coord) + atoms_current = relax_node(atoms_current) + self._record_result(atoms_current, coord, coords_list, energies) + del grid_xy[(ix, iy)] + return coords_list, energies + + def _identity_relax(self, atoms: Atoms) -> Atoms: + return atoms + + def _run_internal_scan( + self, + scan_values: list[list[float]], + *, + prepare_node: Callable[[Atoms, list[float]], Atoms], + relax_node: Callable[[Atoms], Atoms], + ) -> str: + dim = len(scan_values) + self._total_combinations = 1 + for values in scan_values: + self._total_combinations *= len(values) + self._current_index = 0 + + base, _ = os.path.splitext(self.output) + xyz_filename = base + "_scan_final.xyz" + with open(self.output, "w", encoding="utf-8"): + pass + try: + self.xyz_file = open(xyz_filename, "w", encoding="utf-8") + if dim == 1: + _, energies = self._scan_1d(scan_values, prepare_node, relax_node) + elif dim == 2: + _, energies = self._scan_2d(scan_values, prepare_node, relax_node) + elif dim == 3: + _, energies = self._scan_3d(scan_values, prepare_node, relax_node) + else: + raise ValueError(f"Only 1D, 2D, 3D scans are supported, got {dim}D") + self._log_info("\n") + self._log_info("=" * 70) + self._log_info(f"\nScan completed! Total points: {len(energies)}") + self._log_info(f"Results saved to: {xyz_filename}\n") + self._log_info(f"Energy range: {min(energies):.6f} to {max(energies):.6f} eV\n") + finally: + if self.xyz_file is not None: + self.xyz_file.close() + self.xyz_file = None + self._cleanup_opt_files(self.output) + return xyz_filename + + def _run_fixinternals_scan(self) -> str: + scan_values = self._generate_scan_values() + prepare_node = self._apply_rigid_geometry if self.mode == "rigid" else self._apply_constraints + relax_node = self._identity_relax if self.mode == "rigid" else self._run_fixinternals_optimizer + return self._run_internal_scan( + scan_values, + prepare_node=prepare_node, + relax_node=relax_node, + ) + + def _run_projected_scan(self) -> str: + if self.mode != "relaxed": + raise ValueError("projected constraint_mode only supports relaxed scans.") + scan_values = self._generate_scan_values() + return self._run_internal_scan( + scan_values, + prepare_node=self._apply_rigid_geometry, + relax_node=self._run_projected_optimizer, + ) + + def run(self) -> str: + if self.constraint_mode == "projected": + return self._run_projected_scan() + return self._run_fixinternals_scan() + + @staticmethod + def _cleanup_opt_files(output_path): + base, _ = os.path.splitext(str(output_path)) + for path in (base + "_opt.xyz", base + "_traj.xyz", base + "_opt_traj.xyz"): + if os.path.exists(path): + os.unlink(path) + + def _build_connectivity(self, atoms: Atoms): + cutoffs = natural_cutoffs(atoms) + nl = NeighborList(cutoffs, self_interaction=False, bothways=True) + nl.update(atoms) + adjacency = [set() for _ in range(len(atoms))] + for i in range(len(atoms)): + neigh, _ = nl.get_neighbors(i) + for j in neigh: + j = int(j) + adjacency[i].add(j) + adjacency[j].add(i) + return adjacency + + def _fragment(self, start: int, blocked_edge=None): + u, v = blocked_edge if blocked_edge else (None, None) + stack = [start] + seen = {start} + while stack: + i = stack.pop() + for j in self._adj[i]: + if blocked_edge is not None and ((i == u and j == v) or (i == v and j == u)): + continue + if j not in seen: + seen.add(j) + stack.append(j) + return seen + + @staticmethod + def _mask_from_set(n: int, idx_set): + mask = [False] * n + for idx in idx_set: + mask[idx] = True + return mask + + def _get_rigid_mask(self, constraint): + n = len(self.atoms) + atoms_idx = [atom - 1 for atom in constraint["atoms"]] + if constraint["type"] == "distance": + a0, a1 = atoms_idx + blocked = (a0, a1) if a1 in self._adj[a0] else None + frag = self._fragment(start=a1, blocked_edge=blocked) + return self._mask_from_set(n, frag), a0, a1 + if constraint["type"] == "angle": + a1, a2, a3 = atoms_idx + blocked = (a2, a3) if a3 in self._adj[a2] else None + frag = self._fragment(start=a3, blocked_edge=blocked) + return self._mask_from_set(n, frag), a1, a2, a3 + if constraint["type"] == "dihedral": + a1, a2, a3, a4 = atoms_idx + blocked = (a2, a3) if a3 in self._adj[a2] else None + frag = self._fragment(start=a4, blocked_edge=blocked) + return self._mask_from_set(n, frag), a1, a2, a3, a4 + raise ValueError(constraint["type"]) diff --git a/maple/function/dispatcher/parmfit/utils/Scan/models.py b/maple/function/dispatcher/parmfit/utils/Scan/models.py new file mode 100644 index 00000000..8b14e978 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/Scan/models.py @@ -0,0 +1,49 @@ +"""Usage: define silent scan input and output data models.""" + +from __future__ import annotations + +from dataclasses import dataclass, field +from typing import Optional + + +@dataclass(frozen=True) +class ScanConstraint: + atoms: tuple[int, ...] + step: float + steps: int + + def as_legacy_row(self) -> list[float | int]: + return [*self.atoms, float(self.step), int(self.steps)] + + +@dataclass(frozen=True) +class SilentScanOptions: + mode: str = "relaxed" + backend: str = "lbfgs" + constraint_mode: str = "fixinternals" + max_iter: int = 256 + max_step: float = 0.2 + memory: Optional[int] = None + curvature: Optional[float] = None + extra_opt: dict = field(default_factory=dict) + + def to_params(self) -> dict: + opt = dict(self.extra_opt) + opt.setdefault("max_iter", int(self.max_iter)) + opt.setdefault("max_step", float(self.max_step)) + if self.memory is not None: + opt.setdefault("memory", int(self.memory)) + if self.curvature is not None: + opt.setdefault("curvature", float(self.curvature)) + return { + "mode": str(self.mode).strip().lower(), + "backend": str(self.backend).strip().lower(), + "constraint_mode": str(self.constraint_mode).strip().lower(), + "opt": opt, + } + + +@dataclass(frozen=True) +class SilentScanResult: + output_path: str + xyz_path: str diff --git a/maple/function/dispatcher/parmfit/utils/Scan/optimizer.py b/maple/function/dispatcher/parmfit/utils/Scan/optimizer.py new file mode 100644 index 00000000..539f7ec2 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/Scan/optimizer.py @@ -0,0 +1,1433 @@ +"""Usage: implement projected optimizers for constrained silent scans.""" + +from __future__ import annotations + +import os +from copy import deepcopy +from dataclasses import dataclass +from typing import Iterable, List, Optional, Sequence + +import numpy as np +from ase import Atoms + +from ....jobABC import JobABC + + +# ============================================================================ +# ### Projected helpers +# ============================================================================ + +def log_info(info, output: str) -> None: + lines = [info] if isinstance(info, str) else list(info) + with open(output, "a", encoding="utf-8") as handle: + for line in lines: + handle.write(str(line)) + +@dataclass(frozen=True) +class ConstraintSet: + bonds: tuple[tuple[int, int], ...] = () + angles: tuple[tuple[int, int, int], ...] = () + torsions: tuple[tuple[int, int, int, int], ...] = () + + @property + def has_any(self) -> bool: + return bool(self.bonds or self.angles or self.torsions) + + +def write_xyz(filename: str, atoms_list: Sequence[Atoms], energies: Sequence[float] | None = None) -> None: + with open(filename, "w", encoding="utf-8") as handle: + for index, atoms in enumerate(atoms_list): + positions = np.asarray(atoms.get_positions(), dtype=float) + symbols = atoms.get_chemical_symbols() + handle.write(f"{len(symbols)}\n") + if energies is not None: + handle.write(f"Image {index} Energy = {float(energies[index]):.10f}\n") + else: + handle.write(f"Image {index}\n") + for symbol, (x, y, z) in zip(symbols, positions): + handle.write(f"{symbol:2s} {x: .10f} {y: .10f} {z: .10f}\n") + + +def normalize_constraints( + bond_constraints: Iterable[Sequence[int]] | None = None, + angle_constraints: Iterable[Sequence[int]] | None = None, + torsion_constraints: Iterable[Sequence[int]] | None = None, +) -> ConstraintSet: + return ConstraintSet( + bonds=_normalize_constraint_block(bond_constraints, 2), + angles=_normalize_constraint_block(angle_constraints, 3), + torsions=_normalize_constraint_block(torsion_constraints, 4), + ) + + +def clip_step(step_cart: np.ndarray, max_step: float) -> np.ndarray: + clipped = np.asarray(step_cart, dtype=float).copy() + if max_step <= 0.0: + return clipped + max_disp = float(np.max(np.abs(clipped))) + if max_disp > max_step: + clipped *= max_step / max_disp + return clipped + + +def clip_step_by_atom_norm(step_cart: np.ndarray, max_step: float) -> np.ndarray: + clipped = np.asarray(step_cart, dtype=float).copy() + if max_step <= 0.0 or clipped.size == 0: + return clipped + atom_steps = clipped.reshape((-1, 3)) + max_atom_step = float(np.linalg.norm(atom_steps, axis=1).max()) + if max_atom_step > max_step: + clipped *= max_step / max_atom_step + return clipped + + +def angle_local_components( + positions: np.ndarray, + forces: np.ndarray, + angle: Sequence[int], +) -> tuple[np.ndarray, np.ndarray, np.ndarray]: + coords = np.asarray(positions, dtype=float) + vecs = np.asarray(forces, dtype=float) + i, j, k = _ensure_tuple(angle, 3) + frame_i = _axis_frame(coords[i] - coords[j]) + frame_k = _axis_frame(coords[k] - coords[j]) + return frame_i @ vecs[i], vecs[j].copy(), frame_k @ vecs[k] + + +def torsion_local_components( + positions: np.ndarray, + forces: np.ndarray, + torsion: Sequence[int], +) -> tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray]: + coords = np.asarray(positions, dtype=float) + vecs = np.asarray(forces, dtype=float) + a, b, c, d = _ensure_tuple(torsion, 4) + base_frame, rel_local = _torsion_base_frame(coords, (a, b, c, d)) + force_local = vecs @ base_frame.T + rot_a = _rotation_x_to_xy(rel_local[a]) + rot_d = _rotation_x_to_xy(rel_local[d]) + return ( + rot_a @ force_local[a], + force_local[b].copy(), + force_local[c].copy(), + rot_d @ force_local[d], + ) + + +def project_forces( + positions: np.ndarray, + forces: np.ndarray, + constraints: ConstraintSet, +) -> np.ndarray: + coords = np.asarray(positions, dtype=float) + projected = np.asarray(forces, dtype=float).copy() + + bonded_atoms: set[int] = set() + for i, j in constraints.bonds: + bonded_atoms.add(i) + bonded_atoms.add(j) + projected[i] = 0.0 + projected[j] = 0.0 + + for angle in constraints.angles: + projected = _project_angle_forces(coords, projected, angle) + + has_multiple_torsions = len(constraints.torsions) > 1 + for torsion in constraints.torsions: + projected = _project_torsion_forces(coords, projected, torsion) + if has_multiple_torsions: + projected[torsion[2]] = 0.0 + + for index in bonded_atoms: + projected[index] = 0.0 + + return projected + + +def project_force( + *args, + force: np.ndarray | None = None, + coordinates: np.ndarray | None = None, + bond_constraints: Iterable[Sequence[int]] | None = None, + angle_constraints: Iterable[Sequence[int]] | None = None, + torsion_constraints: Iterable[Sequence[int]] | None = None, +) -> np.ndarray: + if force is not None and coordinates is not None: + raw_force = np.asarray(force, dtype=float) + raw_coords = np.asarray(coordinates, dtype=float) + elif len(args) == 2: + raw_force = np.asarray(args[0], dtype=float) + raw_coords = np.asarray(args[1], dtype=float) + elif len(args) == 5: + bond_constraints, angle_constraints, torsion_constraints, raw_force, raw_coords = args + raw_force = np.asarray(raw_force, dtype=float) + raw_coords = np.asarray(raw_coords, dtype=float) + else: + raise TypeError("Unsupported project_force call signature.") + + squeezed_force = np.asarray(raw_force, dtype=float).squeeze() + squeezed_coords = np.asarray(raw_coords, dtype=float).squeeze() + constraints = normalize_constraints(bond_constraints, angle_constraints, torsion_constraints) + projected = project_forces(squeezed_coords, squeezed_force, constraints) + return projected.reshape(raw_force.shape) + + +force_projection = project_force +projected_force = project_force +apply_force_projection = project_force + + +def get_energy_and_forces( + atoms: Atoms, + constraints: ConstraintSet, + *, + use_projection: bool, +) -> tuple[float, np.ndarray]: + energy = _get_potential_energy(atoms) + forces = _get_forces(atoms) + if use_projection and constraints.has_any: + forces = project_forces(np.asarray(atoms.get_positions(), dtype=float), forces, constraints) + return energy, forces + + +def _get_potential_energy(atoms: Atoms) -> float: + if hasattr(atoms, "get_potential_energy"): + try: + return float(atoms.get_potential_energy(force_consistent=True)) + except AttributeError: + pass + calc = getattr(atoms, "calc", None) + if calc is not None and hasattr(calc, "get_potential_energy"): + return float(calc.get_potential_energy(atoms, force_consistent=True)) + raise ValueError("Scan optimizer requires atoms.calc with potential energy evaluation.") + + +def _get_forces(atoms: Atoms) -> np.ndarray: + if hasattr(atoms, "get_forces"): + try: + return np.asarray(atoms.get_forces(), dtype=float) + except AttributeError: + pass + calc = getattr(atoms, "calc", None) + if calc is not None and hasattr(calc, "get_forces"): + return np.asarray(calc.get_forces(atoms), dtype=float) + raise ValueError("Scan optimizer requires atoms.calc with force evaluation.") + + +def wolfe_line_search( + atoms: Atoms, + direction: np.ndarray, + energy0: float, + forces0: np.ndarray, + constraints: ConstraintSet, + *, + use_projection: bool, + max_step: float, + alpha0: float = 0.5, + c1: float = 1.0e-4, + c2: float = 0.49, + stpmax: float = 10.0, + max_iter: int = 24, +) -> tuple[float | None, float, np.ndarray]: + return _TorchStyleLineSearch(xtol=1.0e-14).run( + atoms, + direction, + energy0, + forces0, + constraints, + use_projection=use_projection, + max_step=max_step, + alpha0=alpha0, + c1=c1, + c2=c2, + stpmax=stpmax, + max_iter=max_iter, + ) + + +strong_wolfe_line_search = wolfe_line_search + + +def _normalize_constraint_block( + constraints: Iterable[Sequence[int]] | None, + size: int, +) -> tuple[tuple[int, ...], ...]: + if constraints is None: + return () + normalized = [] + for item in constraints: + values = tuple(int(value) for value in item) + if len(values) != size: + raise ValueError(f"Constraint {values!r} must contain {size} atoms.") + if any(value <= 0 for value in values): + raise ValueError(f"Constraint {values!r} must use 1-based positive atom indices.") + normalized.append(tuple(value - 1 for value in values)) + return tuple(normalized) + + +def _ensure_tuple(values: Sequence[int], size: int) -> tuple[int, ...]: + result = tuple(int(value) for value in values) + if len(result) != size: + raise ValueError(f"Expected {size} indices, got {values!r}") + return result + + +def _unit(vector: np.ndarray) -> np.ndarray: + norm = float(np.linalg.norm(vector)) + if norm <= 1.0e-14: + raise ValueError("Degenerate geometry produced a zero-length vector during projection.") + return np.asarray(vector, dtype=float) / norm + + +def _axis_frame(axis: np.ndarray) -> np.ndarray: + ex = _unit(axis) + helper = np.asarray((0.0, 0.0, 1.0), dtype=float) + if abs(float(np.dot(ex, helper))) > 0.95: + helper = np.asarray((0.0, 1.0, 0.0), dtype=float) + ey = helper - np.dot(helper, ex) * ex + ey = _unit(ey) + ez = _unit(np.cross(ex, ey)) + return np.vstack((ex, ey, ez)) + + +def _rotation_x_to_xy(vector: np.ndarray) -> np.ndarray: + _, y, z = np.asarray(vector, dtype=float) + yz_norm = float(np.hypot(y, z)) + if yz_norm <= 1.0e-14: + return np.eye(3, dtype=float) + return np.asarray( + [ + (1.0, 0.0, 0.0), + (0.0, y / yz_norm, z / yz_norm), + (0.0, -z / yz_norm, y / yz_norm), + ], + dtype=float, + ) + + +def _project_angle_forces( + positions: np.ndarray, + forces: np.ndarray, + angle: Sequence[int], +) -> np.ndarray: + projected = np.asarray(forces, dtype=float).copy() + i, j, k = _ensure_tuple(angle, 3) + frame_i = _axis_frame(np.asarray(positions[i], dtype=float) - np.asarray(positions[j], dtype=float)) + local_i = frame_i @ projected[i] + local_i[1:] = 0.0 + projected[i] = frame_i.T @ local_i + projected[j] = 0.0 + frame_k = _axis_frame(np.asarray(positions[k], dtype=float) - np.asarray(positions[j], dtype=float)) + local_k = frame_k @ projected[k] + local_k[1:] = 0.0 + projected[k] = frame_k.T @ local_k + return projected + + +def _torsion_base_frame( + positions: np.ndarray, + torsion: Sequence[int], +) -> tuple[np.ndarray, np.ndarray]: + a, b, c, d = _ensure_tuple(torsion, 4) + coords = np.asarray(positions, dtype=float) + rel = coords - coords[c] + ex = _unit(coords[b] - coords[c]) + d_vec = coords[d] - coords[c] + d_orth = d_vec - np.dot(d_vec, ex) * ex + ey = _unit(d_orth) + ez = _unit(np.cross(ex, ey)) + frame = np.vstack((ex, ey, ez)) + return frame, rel @ frame.T + + +def _project_torsion_forces( + positions: np.ndarray, + forces: np.ndarray, + torsion: Sequence[int], +) -> np.ndarray: + projected = np.asarray(forces, dtype=float).copy() + a, b, c, d = _ensure_tuple(torsion, 4) + frame, rel_local = _torsion_base_frame(positions, (a, b, c, d)) + force_local = projected @ frame.T + + force_local[b, 1:] = 0.0 + force_local[c, 1:] = 0.0 + rot_a = _rotation_x_to_xy(rel_local[a]) + local_a = rot_a @ force_local[a] + local_a[2] = 0.0 + force_local[a] = rot_a.T @ local_a + rot_d = _rotation_x_to_xy(rel_local[d]) + local_d = rot_d @ force_local[d] + local_d[2] = 0.0 + force_local[d] = rot_d.T @ local_d + + return force_local @ frame + + +def _line_state( + atoms: Atoms, + origin: np.ndarray, + alpha: float, + direction: np.ndarray, + constraints: ConstraintSet, + use_projection: bool, +) -> tuple[float, np.ndarray]: + atoms.set_positions(origin + alpha * direction) + return get_energy_and_forces(atoms, constraints, use_projection=use_projection) + + +class _TorchStyleLineSearch: + def __init__(self, xtol: float = 1.0e-14) -> None: + self.xtol = float(xtol) + self.task = "START" + self.isave = np.zeros((2,), np.intc) + self.dsave = np.zeros((13,), dtype=float) + self.fc = 0 + self.gc = 0 + self.case = 0 + self.old_stp = 0.0 + self.no_update = False + self.bracket = False + self.stpmin = 1.0e-8 + self.stpmax = 0.0 + self.xtrapl = 1.1 + self.xtrapu = 4.0 + self.maxstep = 0.0 + self.pk = np.zeros((0,), dtype=float) + + def run( + self, + atoms: Atoms, + direction: np.ndarray, + energy0: float, + forces0: np.ndarray, + constraints: ConstraintSet, + *, + use_projection: bool, + max_step: float, + alpha0: float, + c1: float, + c2: float, + stpmax: float, + max_iter: int, + ) -> tuple[float | None, float, np.ndarray]: + origin = np.asarray(atoms.get_positions(), dtype=float).copy() + self.task = "START" + self.fc = 0 + self.gc = 0 + self.case = 0 + self.old_stp = 0.0 + self.no_update = False + self.bracket = False + self.isave.fill(0) + self.dsave.fill(0.0) + self.pk = np.asarray(direction, dtype=float).reshape(-1) + self.maxstep = float(max_step) + self.stpmax = float(stpmax) + last_phi = float(energy0) + last_force = np.asarray(forces0, dtype=float).copy() + + if self.pk.size == 0 or self.maxstep <= 0.0: + return None, last_phi, last_force + + phi = float(energy0) + derphi = -float(np.dot(last_force.reshape(-1), self.pk)) + alpha = float(alpha0) + steps = 0 + + try: + while steps < max_iter: + stp = self.step(alpha, phi, derphi, c1, c2) + if self.task.startswith("FG"): + alpha = float(stp) + phi, force = _line_state(atoms, origin, alpha, direction, constraints, use_projection) + last_phi = phi + last_force = force + derphi = -float(np.dot(force.reshape(-1), self.pk)) + self.fc += 1 + self.gc += 1 + self.old_stp = alpha + steps += 1 + if self.no_update: + break + continue + if self.task.startswith("CONVERGENCE"): + return float(stp), last_phi, last_force + break + finally: + atoms.set_positions(origin) + + if self.task.startswith("ERROR") or self.task.startswith("WARNING"): + return None, last_phi, last_force + return None, last_phi, last_force + + def step(self, stp: float, f: float, g: float, c1: float, c2: float) -> float: + if self.task.startswith("START"): + if stp < self.stpmin: + self.task = "ERROR: STP .LT. minstep" + if stp > self.stpmax: + self.task = "ERROR: STP .GT. maxstep" + if g >= 0.0: + self.task = "ERROR: INITIAL G >= 0" + if c1 < 0.0: + self.task = "ERROR: c1 .LT. 0" + if c2 < 0.0: + self.task = "ERROR: c2 .LT. 0" + if self.xtol < 0.0: + self.task = "ERROR: XTOL .LT. 0" + if self.stpmin < 0.0: + self.task = "ERROR: minstep .LT. 0" + if self.stpmax < self.stpmin: + self.task = "ERROR: maxstep .LT. minstep" + if self.task.startswith("ERROR"): + return float(stp) + + self.bracket = False + stage = 1 + finit = float(f) + ginit = float(g) + gtest = c1 * ginit + width = self.stpmax - self.stpmin + width1 = width / 0.5 + stx = 0.0 + fx = finit + gx = ginit + sty = 0.0 + fy = finit + gy = ginit + stmin = 0.0 + stmax = stp + self.xtrapu * stp + self.task = "FG" + self.save((stage, ginit, gtest, gx, gy, finit, fx, fy, stx, sty, stmin, stmax, width, width1)) + return self.determine_step(float(stp)) + + self.bracket = bool(self.isave[0] == 1) + stage = int(self.isave[1]) + ginit, gtest, gx, gy, finit, fx, fy, stx, sty, stmin, stmax, width, width1 = self.dsave + + ftest = finit + stp * gtest + if stage == 1 and f < ftest and g >= 0.0: + stage = 2 + + if self.bracket and (stp <= stmin or stp >= stmax): + self.task = "WARNING: ROUNDING ERRORS PREVENT PROGRESS" + if self.bracket and stmax - stmin <= self.xtol * stmax: + self.task = "WARNING: XTOL TEST SATISFIED" + if stp == self.stpmax and f <= ftest and g <= gtest: + self.task = "WARNING: STP = maxstep" + if stp == self.stpmin and (f > ftest or g >= gtest): + self.task = "WARNING: STP = minstep" + if f <= ftest and abs(g) <= c2 * (-ginit): + self.task = "CONVERGENCE" + if self.task.startswith("WARN") or self.task.startswith("CONV"): + self.save((stage, ginit, gtest, gx, gy, finit, fx, fy, stx, sty, stmin, stmax, width, width1)) + return float(stp) + + stx, sty, stp, gx, fx, gy, fy = self.update(stx, fx, gx, sty, fy, gy, stp, f, g, stmin, stmax) + if self.bracket: + if abs(sty - stx) >= 0.66 * width1: + stp = stx + 0.5 * (sty - stx) + width1 = width + width = abs(sty - stx) + + if self.bracket: + stmin = min(stx, sty) + stmax = max(stx, sty) + else: + stmin = stp + self.xtrapl * (stp - stx) + stmax = stp + self.xtrapu * (stp - stx) + + stp = max(float(stp), self.stpmin) + stp = min(stp, self.stpmax) + if stx == stp and stp == self.stpmax and stmin > self.stpmax: + self.no_update = True + if (self.bracket and stp < stmin or stp >= stmax) or ( + self.bracket and stmax - stmin < self.xtol * stmax + ): + stp = stx + + self.task = "FG" + self.save((stage, ginit, gtest, gx, gy, finit, fx, fy, stx, sty, stmin, stmax, width, width1)) + return float(stp) + + def update( + self, + stx: float, + fx: float, + gx: float, + sty: float, + fy: float, + gy: float, + stp: float, + fp: float, + gp: float, + stpmin: float, + stpmax: float, + ) -> tuple[float, float, float, float, float, float, float]: + sign = gp * np.sign(gx) + + if fp > fx: + self.case = 1 + theta = 3.0 * (fx - fp) / (stp - stx) + gx + gp + s = max(abs(theta), abs(gx), abs(gp)) + gamma = s * np.sqrt(max(0.0, (theta / s) ** 2 - (gx / s) * (gp / s))) + if stp < stx: + gamma = -gamma + p = (gamma - gx) + theta + q = ((gamma - gx) + gamma) + gp + r = p / q + stpc = stx + r * (stp - stx) + stpq = stx + (gx / (((fx - fp) / (stp - stx)) + gx) / 2.0) * (stp - stx) + if abs(stpc - stx) < abs(stpq - stx): + stpf = stpc + else: + stpf = stpc + (stpq - stpc) / 2.0 + self.bracket = True + elif sign < 0: + self.case = 2 + theta = 3.0 * (fx - fp) / (stp - stx) + gx + gp + s = max(abs(theta), abs(gx), abs(gp)) + gamma = s * np.sqrt(max(0.0, (theta / s) ** 2 - (gx / s) * (gp / s))) + if stp > stx: + gamma = -gamma + p = (gamma - gp) + theta + q = ((gamma - gp) + gamma) + gx + r = p / q + stpc = stp + r * (stx - stp) + stpq = stp + (gp / (gp - gx)) * (stx - stp) + if abs(stpc - stp) > abs(stpq - stp): + stpf = stpc + else: + stpf = stpq + self.bracket = True + elif abs(gp) < abs(gx): + self.case = 3 + theta = 3.0 * (fx - fp) / (stp - stx) + gx + gp + s = max(abs(theta), abs(gx), abs(gp)) + gamma = s * np.sqrt(max(0.0, (theta / s) ** 2 - (gx / s) * (gp / s))) + if stp > stx: + gamma = -gamma + p = (gamma - gp) + theta + q = (gamma + (gx - gp)) + gamma + r = p / q + if r < 0.0 and gamma != 0.0: + stpc = stp + r * (stx - stp) + elif stp > stx: + stpc = stpmax + else: + stpc = stpmin + stpq = stp + (gp / (gp - gx)) * (stx - stp) + if self.bracket: + if abs(stpc - stp) < abs(stpq - stp): + stpf = stpc + else: + stpf = stpq + if stp > stx: + stpf = min(stp + 0.66 * (sty - stp), stpf) + else: + stpf = max(stp + 0.66 * (sty - stp), stpf) + else: + if abs(stpc - stp) > abs(stpq - stp): + stpf = stpc + else: + stpf = stpq + stpf = min(stpmax, stpf) + stpf = max(stpmin, stpf) + else: + self.case = 4 + if self.bracket: + theta = 3.0 * (fp - fy) / (sty - stp) + gy + gp + s = max(abs(theta), abs(gy), abs(gp)) + gamma = s * np.sqrt(max(0.0, (theta / s) ** 2 - (gy / s) * (gp / s))) + if stp > sty: + gamma = -gamma + p = (gamma - gp) + theta + q = ((gamma - gp) + gamma) + gy + r = p / q + stpf = stp + r * (sty - stp) + elif stp > stx: + stpf = stpmax + else: + stpf = stpmin + + if fp > fx: + sty = stp + fy = fp + gy = gp + else: + if sign < 0: + sty = stx + fy = fx + gy = gx + stx = stp + fx = fp + gx = gp + + stp = self.determine_step(stpf) + return stx, sty, stp, gx, fx, gy, fy + + def determine_step(self, stp: float) -> float: + dr = float(stp) - self.old_stp + if self.maxstep <= 0.0 or self.pk.size == 0: + return float(stp) + step_vectors = dr * np.reshape(self.pk, (-1, 3)) + step_lengths = np.sqrt((step_vectors**2).sum(axis=1)) + max_step_length = float(np.max(step_lengths)) + if max_step_length >= self.maxstep and max_step_length > 0.0: + dr *= self.maxstep / max_step_length + return self.old_stp + dr + + def save(self, data: tuple[float, ...]) -> None: + self.isave[0] = 1 if self.bracket else 0 + self.isave[1] = int(data[0]) + self.dsave[:] = data[1:] + + +# ============================================================================ +# ### Projected LBFGS +# ============================================================================ + +@dataclass +class LBFGSParams: + memory: int = 5 + curvature: float = 70.0 + max_step: float = 0.2 + max_iter: int = 256 + write_traj: bool = False + traj_every: int = 1 + verbose: int = 1 + use_projection: bool = False + use_line_search: bool = False + bond_constraints: tuple[tuple[int, int], ...] | list[tuple[int, int]] = () + angle_constraints: tuple[tuple[int, int, int], ...] | list[tuple[int, int, int]] = () + torsion_constraints: tuple[tuple[int, int, int, int], ...] | list[tuple[int, int, int, int]] = () + + +class LBFGS(JobABC): + """ + L-BFGS optimizer for parmfit experiments. + + When `use_projection=True`, the optimizer follows the approximation for + constrained motion by projecting both the current force field and the + proposed search direction into the allowed subspace. + """ + + def __init__( + self, + atoms: Atoms, + output: str, + paras: Optional[dict] = None, + params: LBFGSParams | None = None, + ): + super().__init__(output) + self.atoms = atoms + self.params = ( + deepcopy(params) + if params is not None + else self._init_params(LBFGSParams, paras, ("lbfgs", "LBFGS", "opt")) + ) + self.constraints = normalize_constraints( + bond_constraints=self.params.bond_constraints, + angle_constraints=self.params.angle_constraints, + torsion_constraints=self.params.torsion_constraints, + ) + self.S: List[np.ndarray] = [] + self.Y: List[np.ndarray] = [] + self.rhos: List[float] = [] + self._last_iter_info: list[str] | None = None + self.converged = False + self._log_params() + + def _log_params(self) -> None: + if self.params.verbose != 1: + return + param_info = [ + "\n" + "=" * 70 + "\n", + "LBFGS Parameters\n", + "=" * 70 + "\n", + f"memory: {self.params.memory}\n", + f"curvature: {self.params.curvature}\n", + f"max_step: {self.params.max_step}\n", + f"max_iter: {self.params.max_iter}\n", + f"write_traj: {self.params.write_traj}\n", + f"traj_every: {self.params.traj_every}\n", + f"verbose: {self.params.verbose}\n", + f"use_projection: {self.params.use_projection}\n", + f"use_line_search: {self.params.use_line_search}\n", + f"bond_constraints:{len(self.constraints.bonds):>12d}\n", + f"angle_constraints:{len(self.constraints.angles):>11d}\n", + f"torsion_constraints:{len(self.constraints.torsions):>9d}\n", + "=" * 70 + "\n\n", + ] + log_info(param_info, self.output) + + def _two_loop(self, grad_flat: np.ndarray) -> np.ndarray: + q = np.asarray(grad_flat, dtype=float).copy() + alpha_list = [] + + for s_vec, y_vec, rho in reversed(list(zip(self.S, self.Y, self.rhos))): + alpha = rho * np.dot(s_vec, q) + alpha_list.append(alpha) + q -= alpha * y_vec + + if self.Y: + gamma = np.dot(self.Y[-1], self.S[-1]) / (np.dot(self.Y[-1], self.Y[-1]) + 1.0e-20) + else: + gamma = 1.0 / self.params.curvature + + z = gamma * q + for (s_vec, y_vec, rho), alpha in zip(zip(self.S, self.Y, self.rhos), reversed(alpha_list)): + beta = rho * np.dot(y_vec, z) + z += s_vec * (alpha - beta) + + return -z + + def _update_history(self, s_vec: np.ndarray, y_vec: np.ndarray) -> None: + rho = 1.0 / (np.dot(y_vec, s_vec) + 1.0e-20) + if np.isfinite(rho): + self.S.append(np.asarray(s_vec, dtype=float).copy()) + self.Y.append(np.asarray(y_vec, dtype=float).copy()) + self.rhos.append(float(rho)) + if len(self.S) > self.params.memory: + self.S.pop(0) + self.Y.pop(0) + self.rhos.pop(0) + + def _apply_direction_projection(self, positions: np.ndarray, direction: np.ndarray) -> np.ndarray: + if not (self.params.use_projection and self.constraints.has_any): + return np.asarray(direction, dtype=float) + return project_forces(positions, np.asarray(direction, dtype=float), self.constraints) + + def _build_iter_message(self, iteration: int, energy: float, step_cart: np.ndarray, forces: np.ndarray) -> list[str]: + atoms = self.atoms + atoms.max_dp = np.abs(step_cart).max() + atoms.rms_dp = np.sqrt((step_cart ** 2).sum() / step_cart.size) + atoms.max_f = np.abs(forces).max() + atoms.rms_f = np.sqrt((forces ** 2).sum() / step_cart.size) + + if self.params.verbose != 1: + return [] + + title = f"Iteration: {iteration}" + info = ["\n" + "-" * 70 + "\n", f"{title.center(70)}\n\n"] + info.append(f'\n{"Coordinates".center(70)}\n') + info.append("-" * 70 + "\n") + for atom_index, atom in enumerate(atoms): + x, y, z = atom.position + info.append(f"{atom_index:<4} {atom.symbol:<2} {x:>20.4f} {y:>20.4f} {z:>20.4f}\n") + + info.append(f"\n\nEnergy: {energy:>12.6f} Convergence criteria Is converged \n") + info.append( + f"Maximum Force: {atoms.max_f:>12.6f} {atoms.f_max_th:>12.6f} " + f"{'Yes' if atoms.max_f <= atoms.f_max_th else 'No'}\n" + ) + info.append( + f"RMS Force: {atoms.rms_f:>12.6f} {atoms.f_rms_th:>12.6f} " + f"{'Yes' if atoms.rms_f <= atoms.f_rms_th else 'No'}\n" + ) + info.append( + f"Maximum Displacement: {atoms.max_dp:>12.6f} {atoms.dp_max_th:>12.6f} " + f"{'Yes' if atoms.max_dp <= atoms.dp_max_th else 'No'}\n" + ) + info.append( + f"RMS Displacement: {atoms.rms_dp:>12.6f} {atoms.dp_rms_th:>12.6f} " + f"{'Yes' if atoms.rms_dp <= atoms.dp_rms_th else 'No'}\n" + ) + return info + + def _check_convergence(self) -> bool: + atoms = self.atoms + return ( + atoms.max_f <= atoms.f_max_th + and atoms.rms_f <= atoms.f_rms_th + and atoms.max_dp <= atoms.dp_max_th + and atoms.rms_dp <= atoms.dp_rms_th + ) + + def run(self) -> Atoms: + base, _ = os.path.splitext(self.output) + traj_file = base + "_opt_traj.xyz" + final_traj_file = base + "_traj.xyz" + + atoms = self.atoms + positions = np.asarray(atoms.get_positions(), dtype=float) + energy, forces = get_energy_and_forces( + atoms, + self.constraints, + use_projection=self.params.use_projection, + ) + + traj_atoms_list: list[Atoms] = [atoms.copy()] + traj_energies_list: list[float] = [energy] + + if self.params.verbose == 1 and self.params.write_traj: + write_xyz(traj_file, [atoms.copy()], energies=[energy]) + + iteration = 0 + while iteration < self.params.max_iter: + direction = self._two_loop(-forces.reshape(-1)).reshape(forces.shape) + direction = self._apply_direction_projection(positions, direction) + + if self.params.use_line_search: + alpha, _, _ = strong_wolfe_line_search( + atoms, + direction, + energy, + forces, + self.constraints, + use_projection=self.params.use_projection, + max_step=self.params.max_step, + alpha0=0.5, + c1=0.23, + c2=0.46, + stpmax=50.0, + ) + if alpha is None: + break + else: + alpha = 1.0 + + raw_step = alpha * direction + if self.params.use_projection: + step = clip_step_by_atom_norm(raw_step, self.params.max_step) + else: + step = clip_step(raw_step, self.params.max_step) + positions_old = positions.copy() + forces_old = forces.copy() + + atoms.set_positions(positions + step) + positions = np.asarray(atoms.get_positions(), dtype=float) + energy, forces = get_energy_and_forces( + atoms, + self.constraints, + use_projection=self.params.use_projection, + ) + self._update_history((positions - positions_old).reshape(-1), (-forces - (-forces_old)).reshape(-1)) + iteration += 1 + + traj_atoms_list.append(atoms.copy()) + traj_energies_list.append(energy) + self._last_iter_info = self._build_iter_message(iteration, energy, step, forces) + + if self.params.verbose == 1: + log_info(self._last_iter_info, self.output) + if self.params.verbose == 1 and self.params.write_traj and iteration % self.params.traj_every == 0: + write_xyz(traj_file, [atoms.copy()], energies=[energy]) + + if self._check_convergence(): + self.converged = True + self._write_finish_message( + converged=True, + iteration=iteration, + atoms=atoms, + energy=energy, + traj_atoms_list=traj_atoms_list, + traj_energies_list=traj_energies_list, + final_traj_file=final_traj_file, + opt_file=base + "_opt.xyz", + ) + return atoms + + self.converged = False + self._write_finish_message( + converged=False, + iteration=iteration, + atoms=atoms, + energy=energy, + traj_atoms_list=traj_atoms_list, + traj_energies_list=traj_energies_list, + final_traj_file=final_traj_file, + opt_file=base + "_opt.xyz", + ) + return atoms + + def _write_finish_message( + self, + *, + converged: bool, + iteration: int, + atoms: Atoms, + energy: float, + traj_atoms_list: list[Atoms], + traj_energies_list: list[float], + final_traj_file: str, + opt_file: str, + ) -> None: + if self.params.write_traj: + write_xyz(final_traj_file, traj_atoms_list, energies=traj_energies_list) + write_xyz(opt_file, [atoms], energies=[energy]) + if self.params.verbose != 1: + return + log_info(self._last_iter_info or [], self.output) + if converged: + lines = [f"\nLBFGS converged at iteration {iteration}.\n"] + else: + lines = [f"\nLBFGS did NOT converge after {self.params.max_iter} iterations.\n"] + if self.params.write_traj: + lines.extend( + [ + f"Final frame written to {opt_file}\n", + f"Complete trajectory written to {final_traj_file}\n", + ] + ) + log_info(lines, self.output) + +# ============================================================================ +# ### CG_WS +# ============================================================================ + +@dataclass +class CGWSParams: + max_step: float = 0.2 + max_iter: int = 256 + write_traj: bool = False + traj_every: int = 1 + verbose: int = 1 + c1: float = 1.0e-4 + c2: float = 0.49 + stpmax: float = 10.0 + bond_constraints: tuple[tuple[int, int], ...] | list[tuple[int, int]] = () + angle_constraints: tuple[tuple[int, int, int], ...] | list[tuple[int, int, int]] = () + torsion_constraints: tuple[tuple[int, int, int, int], ...] | list[tuple[int, int, int, int]] = () + + +class CGWS(JobABC): + """Projected conjugate-gradient optimizer with Wolfe line search.""" + + def __init__(self, atoms: Atoms, output: str, paras: Optional[dict] = None): + super().__init__(output) + self.atoms = atoms + self.params = self._init_params(CGWSParams, paras, ("cgws", "CGWS", "cg_ws", "CG_WS", "opt")) + self.constraints = normalize_constraints( + bond_constraints=self.params.bond_constraints, + angle_constraints=self.params.angle_constraints, + torsion_constraints=self.params.torsion_constraints, + ) + self._last_iter_info: list[str] | None = None + self._log_params() + + def _log_params(self) -> None: + param_info = [ + "\n" + "=" * 70 + "\n", + "CG-WS Parameters\n", + "=" * 70 + "\n", + f"max_step: {self.params.max_step}\n", + f"max_iter: {self.params.max_iter}\n", + f"write_traj: {self.params.write_traj}\n", + f"traj_every: {self.params.traj_every}\n", + f"verbose: {self.params.verbose}\n", + f"c1: {self.params.c1}\n", + f"c2: {self.params.c2}\n", + f"stpmax: {self.params.stpmax}\n", + f"bond_constraints: {len(self.constraints.bonds)}\n", + f"angle_constraints: {len(self.constraints.angles)}\n", + f"torsion_constraints:{len(self.constraints.torsions)}\n", + "=" * 70 + "\n\n", + ] + log_info(param_info, self.output) + + def _build_iter_message(self, iteration: int, energy: float, step: np.ndarray, forces: np.ndarray) -> list[str]: + atoms = self.atoms + atoms.max_dp = np.abs(step).max() + atoms.rms_dp = np.sqrt((step ** 2).sum() / step.size) + atoms.max_f = np.abs(forces).max() + atoms.rms_f = np.sqrt((forces ** 2).sum() / step.size) + + if self.params.verbose == 1: + title = f"Iteration: {iteration}" + info = ["\n" + "-" * 70 + "\n", f"{title.center(70)}\n\n"] + else: + info = [] + + info.append(f'\n{"Coordinates".center(70)}\n') + info.append("-" * 70 + "\n") + for atom_index, atom in enumerate(atoms): + x, y, z = atom.position + info.append(f"{atom_index:<4} {atom.symbol:<2} {x:>20.4f} {y:>20.4f} {z:>20.4f}\n") + + info.append(f"\n\nEnergy: {energy:>12.6f} Convergence criteria Is converged \n") + info.append( + f"Maximum Force: {atoms.max_f:>12.6f} {atoms.f_max_th:>12.6f} " + f"{'Yes' if atoms.max_f <= atoms.f_max_th else 'No'}\n" + ) + info.append( + f"RMS Force: {atoms.rms_f:>12.6f} {atoms.f_rms_th:>12.6f} " + f"{'Yes' if atoms.rms_f <= atoms.f_rms_th else 'No'}\n" + ) + info.append( + f"Maximum Displacement: {atoms.max_dp:>12.6f} {atoms.dp_max_th:>12.6f} " + f"{'Yes' if atoms.max_dp <= atoms.dp_max_th else 'No'}\n" + ) + info.append( + f"RMS Displacement: {atoms.rms_dp:>12.6f} {atoms.dp_rms_th:>12.6f} " + f"{'Yes' if atoms.rms_dp <= atoms.dp_rms_th else 'No'}\n" + ) + return info + + def _check_convergence(self) -> bool: + atoms = self.atoms + return ( + atoms.max_f <= atoms.f_max_th + and atoms.rms_f <= atoms.f_rms_th + and atoms.max_dp <= atoms.dp_max_th + and atoms.rms_dp <= atoms.dp_rms_th + ) + + def run(self) -> Atoms: + base, _ = os.path.splitext(self.output) + traj_file = base + "_opt_traj.xyz" + final_traj_file = base + "_traj.xyz" + + atoms = self.atoms + positions = np.asarray(atoms.get_positions(), dtype=float) + energy, forces = get_energy_and_forces(atoms, self.constraints, use_projection=True) + + traj_atoms_list: list[Atoms] = [atoms.copy()] + traj_energies_list: list[float] = [energy] + if self.params.verbose == 1 and self.params.write_traj: + write_xyz(traj_file, [atoms.copy()], energies=[energy]) + + iteration = 0 + search_direction = forces.copy() + + while iteration < self.params.max_iter: + alpha, _, _ = strong_wolfe_line_search( + atoms, + search_direction, + energy, + forces, + self.constraints, + use_projection=True, + max_step=self.params.max_step, + alpha0=0.5, + c1=self.params.c1, + c2=self.params.c2, + stpmax=self.params.stpmax, + ) + if alpha is None: + break + + step = clip_step_by_atom_norm(alpha * search_direction, self.params.max_step) + previous_forces = forces.copy() + atoms.set_positions(positions + step) + positions = np.asarray(atoms.get_positions(), dtype=float) + energy, forces = get_energy_and_forces(atoms, self.constraints, use_projection=True) + + iteration += 1 + traj_atoms_list.append(atoms.copy()) + traj_energies_list.append(energy) + self._last_iter_info = self._build_iter_message(iteration, energy, step, forces) + + if self.params.verbose == 1: + log_info(self._last_iter_info, self.output) + if self.params.verbose == 1 and self.params.write_traj and iteration % self.params.traj_every == 0: + write_xyz(traj_file, [atoms.copy()], energies=[energy]) + + if self._check_convergence(): + write_xyz(final_traj_file, traj_atoms_list, energies=traj_energies_list) + opt_file = base + "_opt.xyz" + write_xyz(opt_file, [atoms], energies=[energy]) + log_info(self._last_iter_info or [], self.output) + log_info( + [ + f"\nCG-WS converged at iteration {iteration}.\n" + f"Final frame written to {opt_file}\n" + f"Complete trajectory written to {final_traj_file}\n" + ], + self.output, + ) + return atoms + + diff = forces - previous_forces + denom = float(np.dot(previous_forces.reshape(-1), previous_forces.reshape(-1))) + if denom > 1.0e-20: + gamma = max(float(np.dot(diff.reshape(-1), forces.reshape(-1))) / denom, 0.0) + else: + gamma = 0.0 + search_direction = forces + gamma * search_direction + + write_xyz(final_traj_file, traj_atoms_list, energies=traj_energies_list) + opt_file = base + "_opt.xyz" + write_xyz(opt_file, [atoms], energies=[energy]) + log_info(self._last_iter_info or [], self.output) + log_info( + [ + f"\nCG-WS did NOT converge after {self.params.max_iter} iterations.\n" + f"Final frame written to {opt_file}\n" + f"Complete trajectory written to {final_traj_file}\n" + ], + self.output, + ) + return atoms + +# ============================================================================ +# ### CG_BS +# ============================================================================ + +@dataclass +class CGBSParams: + max_step: float = 0.2 + max_iter: int = 256 + write_traj: bool = False + traj_every: int = 1 + verbose: int = 1 + alpha0: float = 0.2 + alpha_max: float = 0.8 + armijo_c1: float = 1.0e-3 + beta_shrink: float = 0.5 + alpha_grow: float = 1.01 + beta_min: float = 0.02 + max_backtracks: int = 32 + bond_constraints: tuple[tuple[int, int], ...] | list[tuple[int, int]] = () + angle_constraints: tuple[tuple[int, int, int], ...] | list[tuple[int, int, int]] = () + torsion_constraints: tuple[tuple[int, int, int, int], ...] | list[tuple[int, int, int, int]] = () + + +class CGBS(JobABC): + """Projected conjugate-gradient optimizer with Armijo backtracking.""" + + def __init__(self, atoms: Atoms, output: str, paras: Optional[dict] = None): + super().__init__(output) + self.atoms = atoms + self.params = self._init_params(CGBSParams, paras, ("cgbs", "CGBS", "cg_bs", "CG_BS", "opt")) + self.constraints = normalize_constraints( + bond_constraints=self.params.bond_constraints, + angle_constraints=self.params.angle_constraints, + torsion_constraints=self.params.torsion_constraints, + ) + self._last_iter_info: list[str] | None = None + self._log_params() + + def _log_params(self) -> None: + param_info = [ + "\n" + "=" * 70 + "\n", + "CG-BS Parameters\n", + "=" * 70 + "\n", + f"max_step: {self.params.max_step}\n", + f"max_iter: {self.params.max_iter}\n", + f"write_traj: {self.params.write_traj}\n", + f"traj_every: {self.params.traj_every}\n", + f"verbose: {self.params.verbose}\n", + f"alpha0: {self.params.alpha0}\n", + f"alpha_max: {self.params.alpha_max}\n", + f"armijo_c1: {self.params.armijo_c1}\n", + f"beta_shrink: {self.params.beta_shrink}\n", + f"alpha_grow: {self.params.alpha_grow}\n", + f"beta_min: {self.params.beta_min}\n", + f"max_backtracks: {self.params.max_backtracks}\n", + f"bond_constraints: {len(self.constraints.bonds)}\n", + f"angle_constraints: {len(self.constraints.angles)}\n", + f"torsion_constraints:{len(self.constraints.torsions)}\n", + "=" * 70 + "\n\n", + ] + log_info(param_info, self.output) + + def _project_direction(self, positions: np.ndarray, direction: np.ndarray) -> np.ndarray: + direction = np.asarray(direction, dtype=float) + if not self.constraints.has_any: + return direction + return project_forces(positions, direction, self.constraints) + + def _build_iter_message(self, iteration: int, energy: float, step: np.ndarray, forces: np.ndarray) -> list[str]: + atoms = self.atoms + atoms.max_dp = np.abs(step).max() + atoms.rms_dp = np.sqrt((step ** 2).sum() / step.size) + atoms.max_f = np.abs(forces).max() + atoms.rms_f = np.sqrt((forces ** 2).sum() / step.size) + + if self.params.verbose == 1: + title = f"Iteration: {iteration}" + info = ["\n" + "-" * 70 + "\n", f"{title.center(70)}\n\n"] + else: + info = [] + + info.append(f'\n{"Coordinates".center(70)}\n') + info.append("-" * 70 + "\n") + for atom_index, atom in enumerate(atoms): + x, y, z = atom.position + info.append(f"{atom_index:<4} {atom.symbol:<2} {x:>20.4f} {y:>20.4f} {z:>20.4f}\n") + + info.append(f"\n\nEnergy: {energy:>12.6f} Convergence criteria Is converged \n") + info.append( + f"Maximum Force: {atoms.max_f:>12.6f} {atoms.f_max_th:>12.6f} " + f"{'Yes' if atoms.max_f <= atoms.f_max_th else 'No'}\n" + ) + info.append( + f"RMS Force: {atoms.rms_f:>12.6f} {atoms.f_rms_th:>12.6f} " + f"{'Yes' if atoms.rms_f <= atoms.f_rms_th else 'No'}\n" + ) + info.append( + f"Maximum Displacement: {atoms.max_dp:>12.6f} {atoms.dp_max_th:>12.6f} " + f"{'Yes' if atoms.max_dp <= atoms.dp_max_th else 'No'}\n" + ) + info.append( + f"RMS Displacement: {atoms.rms_dp:>12.6f} {atoms.dp_rms_th:>12.6f} " + f"{'Yes' if atoms.rms_dp <= atoms.dp_rms_th else 'No'}\n" + ) + return info + + def _check_convergence(self) -> bool: + atoms = self.atoms + return ( + atoms.max_f <= atoms.f_max_th + and atoms.rms_f <= atoms.f_rms_th + and atoms.max_dp <= atoms.dp_max_th + and atoms.rms_dp <= atoms.dp_rms_th + ) + + def _backtracking_step( + self, + positions: np.ndarray, + energy: float, + forces: np.ndarray, + direction: np.ndarray, + alpha: float, + ) -> tuple[np.ndarray | None, float, np.ndarray, float, bool]: + base_step = clip_step_by_atom_norm(alpha * direction, self.params.max_step) + if float(np.max(np.abs(base_step))) <= 0.0: + return None, energy, forces.copy(), 1.0, False + + directional_gain = float(np.dot(forces.reshape(-1), base_step.reshape(-1))) + if directional_gain <= 0.0: + return None, energy, forces.copy(), 1.0, False + + trial_scale = 1.0 + was_shrunk = False + attempts = 0 + while True: + step = trial_scale * base_step + + self.atoms.set_positions(positions + step) + trial_energy, trial_forces = get_energy_and_forces( + self.atoms, + self.constraints, + use_projection=True, + ) + armijo_limit = energy - self.params.armijo_c1 * trial_scale * directional_gain + if ( + trial_energy <= armijo_limit + or trial_scale <= self.params.beta_min + or attempts >= self.params.max_backtracks + ): + return step, trial_energy, trial_forces, trial_scale, was_shrunk + + self.atoms.set_positions(positions) + trial_scale *= self.params.beta_shrink + was_shrunk = True + attempts += 1 + + def run(self) -> Atoms: + base, _ = os.path.splitext(self.output) + traj_file = base + "_opt_traj.xyz" + final_traj_file = base + "_traj.xyz" + + atoms = self.atoms + positions = np.asarray(atoms.get_positions(), dtype=float) + energy, forces = get_energy_and_forces(atoms, self.constraints, use_projection=True) + + best_energy = energy + best_positions = positions.copy() + best_atoms = atoms.copy() + + traj_atoms_list: list[Atoms] = [atoms.copy()] + traj_energies_list: list[float] = [energy] + if self.params.verbose == 1 and self.params.write_traj: + write_xyz(traj_file, [atoms.copy()], energies=[energy]) + + alpha = min(max(self.params.alpha0, 0.0), self.params.alpha_max) + iteration = 0 + search_direction = self._project_direction(positions, forces.copy()) + line_search_failed = False + + while iteration < self.params.max_iter: + if float(np.dot(forces.reshape(-1), search_direction.reshape(-1))) <= 0.0: + search_direction = self._project_direction(positions, forces.copy()) + + step, trial_energy, trial_forces, trial_scale, was_shrunk = self._backtracking_step( + positions, + energy, + forces, + search_direction, + alpha, + ) + if step is None: + line_search_failed = True + alpha = max(alpha * max(trial_scale, self.params.beta_shrink), self.params.beta_min) + break + + previous_forces = forces.copy() + positions = np.asarray(atoms.get_positions(), dtype=float) + energy = trial_energy + forces = trial_forces + iteration += 1 + + if energy < best_energy: + best_energy = energy + best_positions = positions.copy() + best_atoms = atoms.copy() + + alpha = min(alpha * self.params.alpha_grow, self.params.alpha_max) + + traj_atoms_list.append(atoms.copy()) + traj_energies_list.append(energy) + self._last_iter_info = self._build_iter_message(iteration, energy, step, forces) + + if self.params.verbose == 1: + log_info(self._last_iter_info, self.output) + if self.params.verbose == 1 and self.params.write_traj and iteration % self.params.traj_every == 0: + write_xyz(traj_file, [atoms.copy()], energies=[energy]) + + if self._check_convergence(): + write_xyz(final_traj_file, traj_atoms_list, energies=traj_energies_list) + opt_file = base + "_opt.xyz" + write_xyz(opt_file, [atoms], energies=[energy]) + log_info(self._last_iter_info or [], self.output) + log_info( + [ + f"\nCG-BS converged at iteration {iteration}.\n" + f"Final frame written to {opt_file}\n" + f"Complete trajectory written to {final_traj_file}\n" + ], + self.output, + ) + return atoms + + if was_shrunk: + gamma = 0.0 + else: + diff = forces - previous_forces + denom = float(np.dot(previous_forces.reshape(-1), previous_forces.reshape(-1))) + if denom > 1.0e-20: + gamma = max(float(np.dot(diff.reshape(-1), forces.reshape(-1))) / denom, 0.0) + else: + gamma = 0.0 + search_direction = self._project_direction(positions, forces + gamma * search_direction) + + atoms.set_positions(best_positions) + energy = best_energy + forces = get_energy_and_forces(atoms, self.constraints, use_projection=True)[1] + + write_xyz(final_traj_file, traj_atoms_list, energies=traj_energies_list) + opt_file = base + "_opt.xyz" + write_xyz(opt_file, [best_atoms], energies=[energy]) + log_info(self._last_iter_info or [], self.output) + if line_search_failed: + log_info( + [ + "\nCG-BS line search failed to find an Armijo-acceptable step.\n" + f"Best-so-far frame written to {opt_file}\n" + f"Complete trajectory written to {final_traj_file}\n" + ], + self.output, + ) + else: + log_info( + [ + f"\nCG-BS did NOT converge after {self.params.max_iter} iterations.\n" + f"Final frame written to {opt_file}\n" + f"Complete trajectory written to {final_traj_file}\n" + ], + self.output, + ) + return atoms + diff --git a/maple/function/dispatcher/parmfit/utils/Seminario.py b/maple/function/dispatcher/parmfit/utils/Seminario.py new file mode 100644 index 00000000..22bdd119 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/Seminario.py @@ -0,0 +1,222 @@ +"""Usage: fit bond and angle parameters with the Seminario method.""" + +from itertools import product +from math import acos + +import numpy as np +from ase import Atoms + +from .readparm import Angle, Bond + + +HARTREE_TO_KCAL_MOL = 627.509474 +LINEAR_TOL = 1.0e-8 + + +def apply_seminario( + atoms: Atoms, + hessian_cart: np.ndarray, + bonds: list[Bond], + angles: list[Angle], + vibrational_scaling: float = 1.0, +) -> tuple[list[Bond], list[Angle]]: + """ + Fill bond and angle instances using the original Seminario method. + """ + hessian_input = np.asarray(hessian_cart, dtype=float) + expected_shape = (3 * len(atoms), 3 * len(atoms)) + if hessian_input.shape != expected_shape: + raise ValueError( + f"Hessian shape {hessian_input.shape} does not match expected {expected_shape} for {len(atoms)} atoms." + ) + + hessian = hessian_input * HARTREE_TO_KCAL_MOL + positions = np.asarray(atoms.get_positions(), dtype=float) + scaling_sq = float(vibrational_scaling) ** 2 + eig_cache = _build_block_eigen_cache(hessian, bonds, angles) + + for bond in bonds: + i, j = bond.atoms + bond.rEq = _bond_length(positions, i, j) + k_ij = _bond_force_constant(i, j, positions, eig_cache) + k_ji = _bond_force_constant(j, i, positions, eig_cache) + bond.kBond = max(float(np.real((k_ij + k_ji) * 0.25) * scaling_sq), 0.0) + + for angle in angles: + i, j, k = angle.atoms + angle.thetaEq = _angle_value(positions, i, j, k) + k_theta = _angle_force_constant(i, j, k, positions, eig_cache) + angle.kTheta = max(float(np.real(k_theta * 0.5) * scaling_sq), 0.0) + + return bonds, angles + + +def _build_block_eigen_cache( + hessian: np.ndarray, + bonds: list[Bond], + angles: list[Angle], +) -> dict[tuple[int, int], tuple[np.ndarray, np.ndarray]]: + pairs: set[tuple[int, int]] = set() + for bond in bonds: + i, j = bond.atoms + pairs.add((i, j)) + pairs.add((j, i)) + for angle in angles: + i, j, k = angle.atoms + pairs.add((i, j)) + pairs.add((k, j)) + + cache: dict[tuple[int, int], tuple[np.ndarray, np.ndarray]] = {} + for i, j in pairs: + block = -_hessian_block(hessian, i, j) + cache[(i, j)] = np.linalg.eig(block) + return cache + + +def _hessian_block(hessian: np.ndarray, i: int, j: int) -> np.ndarray: + i0 = 3 * (i - 1) + j0 = 3 * (j - 1) + return hessian[i0:i0 + 3, j0:j0 + 3] + + +def _bond_length(positions: np.ndarray, i: int, j: int) -> float: + return float(np.linalg.norm(positions[j - 1] - positions[i - 1])) + + +def _angle_value(positions: np.ndarray, i: int, j: int, k: int) -> float: + u_ji = _unit_vector(positions[i - 1] - positions[j - 1]) + u_jk = _unit_vector(positions[k - 1] - positions[j - 1]) + cosine = float(np.clip(np.dot(u_ji, u_jk), -1.0, 1.0)) + return float(acos(cosine)) + + +def _unit_vector(vector: np.ndarray) -> np.ndarray: + norm = np.linalg.norm(vector) + if norm < 1.0e-16: + raise ValueError("Cannot normalize a near-zero vector.") + return vector / norm + + +def _bond_force_constant( + atom_a: int, + atom_b: int, + positions: np.ndarray, + eig_cache: dict[tuple[int, int], tuple[np.ndarray, np.ndarray]], +) -> complex: + eigenvalues, eigenvectors = eig_cache[(atom_a, atom_b)] + u_ab = _unit_vector(positions[atom_a - 1] - positions[atom_b - 1]) + return _seminario_sum(u_ab, eigenvalues, eigenvectors) + + +def _angle_force_constant( + atom_a: int, + atom_b: int, + atom_c: int, + positions: np.ndarray, + eig_cache: dict[tuple[int, int], tuple[np.ndarray, np.ndarray]], +) -> complex: + bond_length_ab = _bond_length(positions, atom_a, atom_b) + bond_length_cb = _bond_length(positions, atom_c, atom_b) + u_ab = _unit_vector(positions[atom_a - 1] - positions[atom_b - 1]) + u_cb = _unit_vector(positions[atom_c - 1] - positions[atom_b - 1]) + + if abs(float(np.linalg.norm(u_cb - u_ab))) < 0.01 or (1.99 < abs(float(np.linalg.norm(u_cb - u_ab))) < 2.01): + return _angle_force_constant_linear(atom_a, atom_b, atom_c, positions, bond_length_ab, bond_length_cb, eig_cache) + + try: + u_n = _unit_normal(u_cb, u_ab) + u_pa = _unit_vector(np.cross(u_n, u_ab)) + u_pc = _unit_vector(np.cross(u_cb, u_n)) + except ValueError: + return _angle_force_constant_linear(atom_a, atom_b, atom_c, positions, bond_length_ab, bond_length_cb, eig_cache) + + return _angle_force_constant_from_normals( + atom_a, + atom_b, + atom_c, + bond_length_ab, + bond_length_cb, + eig_cache, + u_pa, + u_pc, + ) + + +def _unit_normal(u_cb: np.ndarray, u_ab: np.ndarray) -> np.ndarray: + cross = np.cross(u_cb, u_ab) + norm = np.linalg.norm(cross) + if norm < LINEAR_TOL: + raise ValueError("Angle vectors are linearly dependent.") + return cross / norm + + +def _angle_force_constant_from_normals( + atom_a: int, + atom_b: int, + atom_c: int, + bond_length_ab: float, + bond_length_cb: float, + eig_cache: dict[tuple[int, int], tuple[np.ndarray, np.ndarray]], + u_pa: np.ndarray, + u_pc: np.ndarray, +) -> complex: + eigenvalues_ab, eigenvectors_ab = eig_cache[(atom_a, atom_b)] + eigenvalues_cb, eigenvectors_cb = eig_cache[(atom_c, atom_b)] + sum_first = _seminario_sum(u_pa, eigenvalues_ab, eigenvectors_ab) + sum_second = _seminario_sum(u_pc, eigenvalues_cb, eigenvectors_cb) + springs = (1.0 / (bond_length_ab**2 * sum_first)) + (1.0 / (bond_length_cb**2 * sum_second)) + return 1.0 / springs + + +def _angle_force_constant_linear( + atom_a: int, + atom_b: int, + atom_c: int, + positions: np.ndarray, + bond_length_ab: float, + bond_length_cb: float, + eig_cache: dict[tuple[int, int], tuple[np.ndarray, np.ndarray]], + n_theta: int = 18, + n_phi: int = 36, +) -> complex: + u_ab = _unit_vector(positions[atom_a - 1] - positions[atom_b - 1]) + u_cb = _unit_vector(positions[atom_c - 1] - positions[atom_b - 1]) + k_values: list[complex] = [] + for theta_idx, phi_idx in product(range(n_theta), range(n_phi)): + theta = np.pi * (theta_idx + 0.5) / n_theta + phi = 2.0 * np.pi * phi_idx / n_phi + u_n = np.array( + [ + np.sin(theta) * np.cos(phi), + np.sin(theta) * np.sin(phi), + np.cos(theta), + ], + dtype=float, + ) + try: + u_pa = _unit_vector(np.cross(u_n, u_ab)) + u_pc = _unit_vector(np.cross(u_cb, u_n)) + except ValueError: + continue + k_values.append( + _angle_force_constant_from_normals( + atom_a, + atom_b, + atom_c, + bond_length_ab, + bond_length_cb, + eig_cache, + u_pa, + u_pc, + ) + ) + if not k_values: + raise ValueError("Failed to construct a valid normal for a linear angle.") + return complex(np.mean(k_values)) + + +def _seminario_sum(vector: np.ndarray, eigenvalues: np.ndarray, eigenvectors: np.ndarray) -> complex: + value = 0.0 + 0.0j + for idx in range(3): + value += eigenvalues[idx] * abs(np.dot(eigenvectors[:, idx], vector)) + return value diff --git a/maple/function/dispatcher/parmfit/utils/TorsionFit/__init__.py b/maple/function/dispatcher/parmfit/utils/TorsionFit/__init__.py new file mode 100644 index 00000000..2b34081c --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/TorsionFit/__init__.py @@ -0,0 +1,8 @@ +"""Usage: expose the public torsion fitting workflow API.""" + +from .records import TorsionScanRuntime, TorsionWorkflowResult +from .config import TorsionFitParams, build_torsion_fit_params +from .topology import normalize_center_bond +from .report import format_torsion_fit_report, format_torsion_stage1_lines, format_torsion_stage2_lines +from .scanio import read_scan_xyz +from .workflow import run_torsion_workflow diff --git a/maple/function/dispatcher/parmfit/utils/TorsionFit/basis.py b/maple/function/dispatcher/parmfit/utils/TorsionFit/basis.py new file mode 100644 index 00000000..4d252b1c --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/TorsionFit/basis.py @@ -0,0 +1,960 @@ +"""Usage: build local and global torsion fitting problems.""" + +from __future__ import annotations + +from collections import OrderedDict, defaultdict + +import numpy as np + +from ..mechanics import build_mm_topology_cache, dihedral_radians, evaluate_mm_energy +from ..readparm import CorrectionParameterSet +from .topology import ( + _center_bond_dihedral_indices, + _validate_fit_targets, + canonical_torsion_atom_types, + center_bond_dihedrals, + normalize_center_bond, +) +from .records import TorsionGlobalProblem, TorsionLocalProblem, TorsionScanData, TorsionSharedGroupSpec +from .config import TORSIONFIT_CANONICAL_PERIODS, TorsionFitParams + +_SLOT_PERIODS = TORSIONFIT_CANONICAL_PERIODS +_SLOT_PHASES = { + 1: 0.0, + 2: np.pi, + 3: 0.0, + 4: np.pi, + 5: 0.0, + 6: np.pi, +} +_LOCAL_EXISTING_TERM_PRIOR_WEIGHT = 6.0 +_LOCAL_NEW_TERM_PRIOR_SCALE = 4.0 +_LOCAL_NEW_TERM_PRIOR_WEIGHT = _LOCAL_EXISTING_TERM_PRIOR_WEIGHT * _LOCAL_NEW_TERM_PRIOR_SCALE +_GLOBAL_EXISTING_TERM_PRIOR_WEIGHT = _LOCAL_EXISTING_TERM_PRIOR_WEIGHT * 0.25 +_GLOBAL_NEW_TERM_PRIOR_WEIGHT = _LOCAL_NEW_TERM_PRIOR_WEIGHT +_GLOBAL_INACTIVE_TERM_PRIOR_WEIGHT = _GLOBAL_NEW_TERM_PRIOR_WEIGHT * 2.0 +_PROFILE_WEIGHT_FLOOR = 0.10 +_PROFILE_WEIGHT_E0 = 2.0 +_PROFILE_SCALE_FLOOR = 0.50 + + +def _robust_profile_range(values: np.ndarray) -> float: + data = np.asarray(values, dtype=float).reshape(-1) + if data.size == 0: + return 0.0 + if data.size < 8: + return float(np.max(data) - np.min(data)) + return float(np.percentile(data, 95.0) - np.percentile(data, 5.0)) + + +def _profile_fit_scale(qm_rel: np.ndarray, target_like: np.ndarray | None = None) -> float: + qm_scale = _robust_profile_range(np.asarray(qm_rel, dtype=float)) + target_scale = _robust_profile_range(np.asarray(target_like, dtype=float)) if target_like is not None else 0.0 + return max(qm_scale, target_scale, _PROFILE_SCALE_FLOOR) + + +def _profile_loss_metrics( + qm_rel: np.ndarray, + mm_rel: np.ndarray, + *, + profile_scale: float | None = None, + weights: np.ndarray | None = None, +) -> dict[str, float]: + qm_values = np.asarray(qm_rel, dtype=float) + mm_values = np.asarray(mm_rel, dtype=float) + residual = mm_values - qm_values + scale = float(profile_scale) if profile_scale is not None else _profile_fit_scale(qm_values) + weight_values = np.asarray(weights, dtype=float) if weights is not None else _scan_energy_weights(qm_values) + if weight_values.shape != qm_values.shape: + weight_values = _scan_energy_weights(qm_values) + weight_sum = float(np.sum(weight_values)) + normalized_residual = residual / max(scale, 1.0e-12) + data_loss = float(np.sum(weight_values * (normalized_residual**2)) / weight_sum) if weight_sum > 0.0 else 0.0 + weighted_rmse = float(np.sqrt(data_loss)) if data_loss > 0.0 else 0.0 + return { + "data_loss": float(data_loss), + "weighted_rmse": float(weighted_rmse), + "scale": float(scale), + } + + +def _scan_energy_weights(qm_rel: np.ndarray) -> np.ndarray: + qm_values = np.maximum(np.asarray(qm_rel, dtype=float), 0.0) + return _PROFILE_WEIGHT_FLOOR + ((1.0 - _PROFILE_WEIGHT_FLOOR) / (1.0 + qm_values / _PROFILE_WEIGHT_E0)) + + +def _normalize_phase_signed(phase: float) -> float: + value = ((float(phase) + np.pi) % (2.0 * np.pi)) - np.pi + return float(np.pi) if np.isclose(abs(value), np.pi, atol=1.0e-12) else float(value) + + +def _default_slot_phase(slot_period: int) -> float: + return float(_SLOT_PHASES.get(int(slot_period), 0.0 if int(slot_period) % 2 else np.pi)) + + +def _integer_period(period: float) -> int | None: + value = float(period) + rounded = int(round(value)) + if rounded <= 0 or abs(value - float(rounded)) > 1.0e-8: + return None + return rounded + + +def _terms_for_period(dihedral, slot_period: int) -> list: + return [ + term + for term in dihedral.terms + if abs(float(term.period) - float(slot_period)) <= 1.0e-8 + ] + + +def _aggregate_period_coefficients(dihedrals, slot_period: int) -> tuple[float, float] | None: + coefficients: list[tuple[float, float]] = [] + for dihedral in dihedrals: + terms = _terms_for_period(dihedral, slot_period) + if not terms: + continue + cos_coeff = sum(float(term.kPhi) * np.cos(float(term.phase)) for term in terms) + sin_coeff = sum(float(term.kPhi) * np.sin(float(term.phase)) for term in terms) + coefficients.append((float(cos_coeff), float(sin_coeff))) + if not coefficients: + return None + values = np.asarray(coefficients, dtype=float) + return float(np.mean(values[:, 0])), float(np.mean(values[:, 1])) + + +def _coefficients_to_k_phase(coefficients: tuple[float, float] | None, slot_period: int) -> tuple[float, float]: + if coefficients is None: + return 0.0, _default_slot_phase(int(slot_period)) + cos_coeff, sin_coeff = coefficients + k_value = float(np.hypot(cos_coeff, sin_coeff)) + if k_value <= 1.0e-12: + return 0.0, float(_SLOT_PHASES[int(slot_period)]) + return k_value, _normalize_phase_signed(float(np.arctan2(sin_coeff, cos_coeff))) + + +def _template_slot_signature(dihedral) -> tuple[float | None, ...]: + signature: list[float | None] = [] + periods = sorted(set(_SLOT_PERIODS) | {period for period in (_integer_period(term.period) for term in dihedral.terms) if period is not None}) + for slot_period in periods: + coefficients = _aggregate_period_coefficients((dihedral,), slot_period) + if coefficients is None: + signature.append(None) + continue + signature.extend((round(coefficients[0], 12), round(coefficients[1], 12))) + return tuple(signature) + + +def _member_template_periods(members: list[tuple[int, object]]) -> tuple[int, ...]: + periods: set[int] = set() + for _local_index, dihedral in members: + for term in dihedral.terms: + period = _integer_period(term.period) + if period in _SLOT_PERIODS: + periods.add(period) + return tuple(sorted(periods)) + + +def _build_group_spec( + atom_types: tuple[str, str, str, str], + members: list[tuple[int, object]], + slot_offset: int, + *, + label: str | None = None, + spectral_slots=(), +) -> tuple[TorsionSharedGroupSpec, int]: + slot_indices: list[int] = [] + slot_periods: list[int] = [] + slot_phases: list[float] = [] + existing_slot_mask: list[bool] = [] + slot_sources: list[str] = [] + slot_coherences: list[float] = [] + spectral_by_period = { + int(slot.period): slot + for slot in spectral_slots + if int(slot.period) in _SLOT_PERIODS + } + candidate_periods = sorted(set(_SLOT_PERIODS) | set(_member_template_periods(members)) | set(spectral_by_period)) + for slot_period in candidate_periods: + member_dihedrals = [dihedral for _, dihedral in members] + coefficients = _aggregate_period_coefficients(member_dihedrals, slot_period) + slot_k, slot_phase = _coefficients_to_k_phase(coefficients, slot_period) + spectral_slot = spectral_by_period.get(int(slot_period)) + source_parts: list[str] = [] + if coefficients is not None: + source_parts.append("existing") + if spectral_slot is not None: + source_parts.append("spectral") + if coefficients is None or abs(float(slot_k)) <= 1.0e-10: + slot_phase = float(spectral_slot.phase_seed) + slot_indices.append(slot_offset) + slot_periods.append(slot_period) + slot_phases.append(slot_phase) + existing_slot_mask.append(coefficients is not None and abs(float(slot_k)) > 1.0e-10) + slot_sources.append("+".join(source_parts) if source_parts else "candidate") + slot_coherences.append(float(getattr(spectral_slot, "coherence", 1.0)) if spectral_slot is not None else 1.0) + slot_offset += 1 + + return ( + TorsionSharedGroupSpec( + label="-".join(atom_types) if label is None else label, + atom_types=atom_types, + improper=False, + dihedral_indices=tuple(local_index for local_index, _ in members), + instances=tuple(dihedral.atoms for _, dihedral in members), + slot_indices=tuple(slot_indices), + slot_periods=tuple(slot_periods), + slot_phases=tuple(slot_phases), + existing_slot_mask=tuple(existing_slot_mask), + slot_sources=tuple(slot_sources), + slot_coherences=tuple(slot_coherences), + ), + slot_offset, + ) + + +def _environment_atom_type(atom_type: str) -> str: + value = str(atom_type).strip().lower() + return "H" if value.startswith("h") else value + + +def _bond_type_map(parameter_set: CorrectionParameterSet) -> dict[tuple[int, int], str]: + # Keyed by sequential atom index, matching mol2.adjacency and the dihedral atom + # tuples these maps are looked up with; mol2 atom ids are a separate space. + id_to_index = parameter_set.mol2.id_to_index + return { + normalize_center_bond((id_to_index[bond.atom1], id_to_index[bond.atom2])): str(bond.bond_type).strip().lower() + for bond in parameter_set.mol2.bonds + } + + +def _torsion_atom_environment( + parameter_set: CorrectionParameterSet, + bond_types: dict[tuple[int, int], str], + atom_types: dict[int, str], + atom: int, + excluded_atoms: set[int], +) -> tuple[tuple[str, str], ...]: + neighbors = parameter_set.mol2.adjacency.get(int(atom), set()) + environment: list[tuple[str, str]] = [] + for neighbor in neighbors: + neighbor = int(neighbor) + if neighbor in excluded_atoms: + continue + environment.append( + ( + _environment_atom_type(atom_types[neighbor]), + bond_types.get(normalize_center_bond((int(atom), neighbor)), ""), + ) + ) + return tuple(sorted(environment)) + + +def _directed_torsion_environment_key( + parameter_set: CorrectionParameterSet, + bond_types: dict[tuple[int, int], str], + atom_types: dict[int, str], + atoms: tuple[int, int, int, int], +) -> tuple[tuple[tuple[str, str], ...], ...]: + atom_a, atom_b, atom_c, atom_d = (int(atom) for atom in atoms) + return ( + _torsion_atom_environment(parameter_set, bond_types, atom_types, atom_a, {atom_b}), + _torsion_atom_environment(parameter_set, bond_types, atom_types, atom_b, {atom_a, atom_c}), + _torsion_atom_environment(parameter_set, bond_types, atom_types, atom_c, {atom_b, atom_d}), + _torsion_atom_environment(parameter_set, bond_types, atom_types, atom_d, {atom_c}), + ) + + +def _torsion_environment_key( + parameter_set: CorrectionParameterSet, + bond_types: dict[tuple[int, int], str], + atom_types: dict[int, str], + atoms: tuple[int, int, int, int], +) -> tuple[tuple[tuple[str, str], ...], ...]: + forward = _directed_torsion_environment_key(parameter_set, bond_types, atom_types, atoms) + reverse = _directed_torsion_environment_key(parameter_set, bond_types, atom_types, tuple(reversed(atoms))) + return forward if forward <= reverse else reverse + + +def _group_center_bond_dihedrals( + dihedrals, + *, + parameter_set: CorrectionParameterSet, + preserve_distinct_template_k: bool = False, +) -> tuple[TorsionSharedGroupSpec, ...]: + bond_types = _bond_type_map(parameter_set) + environment_atom_types = { + index: str(mol2_atom.atom_type) for index, mol2_atom in enumerate(parameter_set.mol2.atoms, start=1) + } + grouped: "OrderedDict[object, list[tuple[int, object]]]" = OrderedDict() + for local_index, dihedral in enumerate(dihedrals): + atom_types = canonical_torsion_atom_types(dihedral.atom_types) + environment_key = _torsion_environment_key(parameter_set, bond_types, environment_atom_types, dihedral.atoms) + key = (atom_types, environment_key) + if preserve_distinct_template_k: + key = (atom_types, environment_key, _template_slot_signature(dihedral)) + grouped.setdefault(key, []).append((local_index, dihedral)) + + base_label_counts: dict[str, int] = defaultdict(int) + for key in grouped: + base_label_counts["-".join(key[0])] += 1 + + base_label_seen: dict[str, int] = defaultdict(int) + slot_offset = 0 + group_specs: list[TorsionSharedGroupSpec] = [] + for key, members in grouped.items(): + atom_types = key[0] + base_label = "-".join(atom_types) + base_label_seen[base_label] += 1 + label = base_label + if base_label_counts[base_label] > 1: + label = f"{base_label} #{base_label_seen[base_label]}" + group_spec, slot_offset = _build_group_spec(atom_types, members, slot_offset, label=label) + group_specs.append(group_spec) + + return tuple(group_specs) + + +def _group_slot_coefficient_basis( + scan_data: TorsionScanData, + dihedrals, + group_specs: tuple[TorsionSharedGroupSpec, ...], +) -> tuple[np.ndarray, np.ndarray]: + n_points = len(scan_data.frames) + n_slots = sum(len(group.slot_indices) for group in group_specs) + cos_basis = np.zeros((n_points, n_slots), dtype=float) + sin_basis = np.zeros((n_points, n_slots), dtype=float) + + for point_index, atoms in enumerate(scan_data.frames): + positions = atoms.get_positions() + phi_cache: dict[int, float] = {} + for group in group_specs: + for local_index in group.dihedral_indices: + if local_index not in phi_cache: + phi_cache[local_index] = dihedral_radians(positions, *dihedrals[local_index].atoms) + for slot_index, slot_period in zip(group.slot_indices, group.slot_periods): + cos_basis[point_index, slot_index] = sum( + np.cos(slot_period * phi_cache[local_index]) + for local_index in group.dihedral_indices + ) + sin_basis[point_index, slot_index] = sum( + np.sin(slot_period * phi_cache[local_index]) + for local_index in group.dihedral_indices + ) + + ref_idx = int(scan_data.ref_idx) + return cos_basis - cos_basis[ref_idx], sin_basis - sin_basis[ref_idx] + + +def _group_slot_initial_values(dihedrals, group_specs: tuple[TorsionSharedGroupSpec, ...]) -> tuple[np.ndarray, np.ndarray, np.ndarray]: + n_slots = sum(len(group.slot_indices) for group in group_specs) + k_orig = np.zeros(n_slots, dtype=float) + scales = np.ones(n_slots, dtype=float) + prior_weights = np.zeros(n_slots, dtype=float) + + for group in group_specs: + for slot_index, slot_period, slot_phase, existing in zip( + group.slot_indices, + group.slot_periods, + group.slot_phases, + group.existing_slot_mask, + ): + coefficients = _aggregate_period_coefficients( + [dihedrals[local_index] for local_index in group.dihedral_indices], + slot_period, + ) + slot_k, _slot_phase = _coefficients_to_k_phase(coefficients, slot_period) + k_orig[slot_index] = float(slot_k) + scales[slot_index] = max(1.0, abs(k_orig[slot_index])) + slot_source = str(group.slot_sources[group.slot_indices.index(slot_index)]) + prior_weights[slot_index] = ( + _LOCAL_EXISTING_TERM_PRIOR_WEIGHT + if "existing" in slot_source + else _LOCAL_NEW_TERM_PRIOR_WEIGHT + ) + + return k_orig, scales, prior_weights + + +def _global_basis_matrix( + scan_data: TorsionScanData, + parameter_set: CorrectionParameterSet, + term_paths: tuple[tuple[int, int], ...], +) -> np.ndarray: + n_points = len(scan_data.frames) + n_terms = len(term_paths) + basis = np.zeros((n_points, n_terms), dtype=float) + dihedrals = parameter_set.dihedrals + + for point_index, atoms in enumerate(scan_data.frames): + positions = atoms.get_positions() + phi_cache: dict[int, float] = {} + for global_index, (dihedral_index, term_index) in enumerate(term_paths): + dihedral = dihedrals[dihedral_index] + if dihedral_index not in phi_cache: + phi_cache[dihedral_index] = dihedral_radians(positions, *dihedral.atoms) + term = dihedral.terms[term_index] + basis[point_index, global_index] = 1.0 + np.cos(term.period * phi_cache[dihedral_index] - term.phase) + + return basis + + +def _center_torsion_relative_profile(scan_data: TorsionScanData, dihedrals) -> np.ndarray: + torsion_total = np.zeros(len(scan_data.frames), dtype=float) + for frame_index, atoms in enumerate(scan_data.frames): + positions = atoms.get_positions() + for dihedral in dihedrals: + if not dihedral.terms: + continue + phi = dihedral_radians(positions, *dihedral.atoms) + for term in dihedral.terms: + torsion_total[frame_index] += float(term.kPhi) * ( + 1.0 + np.cos(float(term.period) * phi - float(term.phase)) + ) + return torsion_total - torsion_total[int(scan_data.ref_idx)] + + +class _MMProfileCache: + """Cache fixed-geometry MM profiles for fast torsion refit cycles.""" + + def __init__( + self, + reference_parameter_set: CorrectionParameterSet, + center_bonds, + scan_map: dict[tuple[int, int], TorsionScanData], + topology_cache=None, + ) -> None: + self.center_bonds = tuple(normalize_center_bond(center_bond) for center_bond in center_bonds) + self.scan_map = { + normalize_center_bond(center_bond): scan_data + for center_bond, scan_data in scan_map.items() + } + self.dihedral_indices_by_center: dict[tuple[int, int], tuple[int, ...]] = {} + for center_bond in self.center_bonds: + indices = tuple(_center_bond_dihedral_indices(reference_parameter_set, center_bond)) + if not indices: + raise ValueError(f"No proper torsions were found for center bond {center_bond}.") + self.dihedral_indices_by_center[center_bond] = indices + + tracked_dihedral_indices = tuple( + sorted({index for indices in self.dihedral_indices_by_center.values() for index in indices}) + ) + cache = topology_cache if topology_cache is not None else build_mm_topology_cache(reference_parameter_set) + self._ref_idx_by_scan: dict[tuple[int, int], int] = {} + self._base_total_by_scan: dict[tuple[int, int], np.ndarray] = {} + self._phi_by_scan: dict[tuple[int, int], dict[int, np.ndarray]] = {} + + for scan_center in self.center_bonds: + if scan_center not in self.scan_map: + raise ValueError(f"No fixed scan data was supplied for center bond {scan_center}.") + scan_data = self.scan_map[scan_center] + self._ref_idx_by_scan[scan_center] = int(scan_data.ref_idx) + full_total = np.asarray( + [evaluate_mm_energy(atoms, reference_parameter_set, topology_cache=cache).total for atoms in scan_data.frames], + dtype=float, + ) + phi_by_dihedral: dict[int, np.ndarray] = {} + for dihedral_index in tracked_dihedral_indices: + dihedral = reference_parameter_set.dihedrals[int(dihedral_index)] + phi_by_dihedral[int(dihedral_index)] = np.asarray( + [ + dihedral_radians(atoms.get_positions(), *dihedral.atoms) + for atoms in scan_data.frames + ], + dtype=float, + ) + self._phi_by_scan[scan_center] = phi_by_dihedral + fitted_torsion_total = np.zeros(len(scan_data.frames), dtype=float) + for target_center in self.center_bonds: + fitted_torsion_total += self._center_torsion_total(reference_parameter_set, scan_center, target_center) + self._base_total_by_scan[scan_center] = full_total - fitted_torsion_total + + def _relative(self, scan_center: tuple[int, int], total_values: np.ndarray) -> np.ndarray: + totals = np.asarray(total_values, dtype=float) + return totals - totals[self._ref_idx_by_scan[scan_center]] + + def _center_torsion_total( + self, + parameter_set: CorrectionParameterSet, + scan_center: tuple[int, int], + target_center: tuple[int, int], + ) -> np.ndarray: + scan_center = normalize_center_bond(scan_center) + target_center = normalize_center_bond(target_center) + if scan_center not in self._phi_by_scan: + raise ValueError(f"No cached scan profile for center bond {scan_center}.") + if target_center not in self.dihedral_indices_by_center: + raise ValueError(f"No cached torsion profile for center bond {target_center}.") + n_points = len(self.scan_map[scan_center].frames) + torsion_total = np.zeros(n_points, dtype=float) + phi_by_dihedral = self._phi_by_scan[scan_center] + for dihedral_index in self.dihedral_indices_by_center[target_center]: + dihedral = parameter_set.dihedrals[int(dihedral_index)] + phi_values = phi_by_dihedral[int(dihedral_index)] + for term in dihedral.terms: + torsion_total += float(term.kPhi) * ( + 1.0 + np.cos(float(term.period) * phi_values - float(term.phase)) + ) + return torsion_total + + def center_torsion_rel( + self, + parameter_set: CorrectionParameterSet, + scan_center: tuple[int, int], + target_center: tuple[int, int], + ) -> np.ndarray: + scan_center = normalize_center_bond(scan_center) + return self._relative(scan_center, self._center_torsion_total(parameter_set, scan_center, target_center)) + + def full_total(self, parameter_set: CorrectionParameterSet, scan_center: tuple[int, int]) -> np.ndarray: + scan_center = normalize_center_bond(scan_center) + if scan_center not in self._base_total_by_scan: + raise ValueError(f"No cached scan profile for center bond {scan_center}.") + total = np.asarray(self._base_total_by_scan[scan_center], dtype=float).copy() + for target_center in self.center_bonds: + total += self._center_torsion_total(parameter_set, scan_center, target_center) + return total + + def full_rel(self, parameter_set: CorrectionParameterSet, scan_center: tuple[int, int]) -> np.ndarray: + scan_center = normalize_center_bond(scan_center) + return self._relative(scan_center, self.full_total(parameter_set, scan_center)) + + def center_zeroed_rel( + self, + parameter_set: CorrectionParameterSet, + scan_center: tuple[int, int], + target_center: tuple[int, int], + ) -> np.ndarray: + scan_center = normalize_center_bond(scan_center) + zeroed_total = self.full_total(parameter_set, scan_center) - self._center_torsion_total( + parameter_set, + scan_center, + target_center, + ) + return self._relative(scan_center, zeroed_total) + + +def build_local_torsion_problem( + scan_data: TorsionScanData, + parameter_set: CorrectionParameterSet, + center_bond: tuple[int, int], + topology_cache=None, + *, + mm_base_rel_override: np.ndarray | None = None, + stage0_mm_rel_override: np.ndarray | None = None, +) -> TorsionLocalProblem: + cache = topology_cache if topology_cache is not None else build_mm_topology_cache(parameter_set) + center = normalize_center_bond(center_bond) + target_dihedrals = center_bond_dihedrals(parameter_set, center, topology_cache=cache) + if not target_dihedrals: + raise ValueError(f"No proper dihedrals found for center bond {center}.") + + _validate_fit_targets(target_dihedrals) + shared_groups = _group_center_bond_dihedrals(target_dihedrals, parameter_set=parameter_set) + cos_basis, sin_basis = _group_slot_coefficient_basis(scan_data, target_dihedrals, shared_groups) + phase_orig = np.asarray([phase for group in shared_groups for phase in group.slot_phases], dtype=float) + basis = (cos_basis * np.cos(phase_orig)[np.newaxis, :]) + (sin_basis * np.sin(phase_orig)[np.newaxis, :]) + representative_dihedral = target_dihedrals[0].atoms + qm_rel = np.asarray(scan_data.qm_rel, dtype=float).copy() + + if mm_base_rel_override is None: + mm_base_total = np.asarray( + [ + evaluate_mm_energy( + atoms, + parameter_set, + topology_cache=cache, + zero_proper_center_bond=center, + ).total + for atoms in scan_data.frames + ], + dtype=float, + ) + mm_base_rel = mm_base_total - mm_base_total[int(scan_data.ref_idx)] + else: + mm_base_rel = np.asarray(mm_base_rel_override, dtype=float).copy() + if mm_base_rel.shape != qm_rel.shape: + raise ValueError(f"MM base relative profile for center bond {center} must match qm_rel shape.") + if stage0_mm_rel_override is None: + orig_mm_rel = mm_base_rel + _center_torsion_relative_profile(scan_data, target_dihedrals) + else: + orig_mm_rel = np.asarray(stage0_mm_rel_override, dtype=float).copy() + if orig_mm_rel.shape != qm_rel.shape: + raise ValueError(f"stage-0 MM relative profile for center bond {center} must match qm_rel shape.") + fit_target_rel = qm_rel - mm_base_rel + + k_orig, scales, prior_weights = _group_slot_initial_values(target_dihedrals, shared_groups) + active_mask = np.ones(sum(len(group.slot_indices) for group in shared_groups), dtype=bool) + return TorsionLocalProblem( + center_bond=center, + scan_data=scan_data, + target_dihedrals=target_dihedrals, + representative_dihedral=representative_dihedral, + basis=basis, + qm_rel=qm_rel, + orig_mm_rel=orig_mm_rel, + mm_zeroed_rel=mm_base_rel, + residual=fit_target_rel, + k_orig=k_orig, + scales=scales, + active_mask=active_mask, + prior_weights=prior_weights, + shared_groups=shared_groups, + phase_orig=phase_orig, + cos_basis=cos_basis, + sin_basis=sin_basis, + ) + + +def build_global_torsion_problem( + stage0_parameter_set: CorrectionParameterSet, + center_bonds: list[tuple[int, int]] | tuple[tuple[int, int], ...], + scan_map: dict[tuple[int, int], TorsionScanData], + topology_cache=None, + *, + typed_shared: bool = False, + original_parameter_set: CorrectionParameterSet | None = None, + params: TorsionFitParams | None = None, + stage_mm_rel_map: dict[tuple[int, int], np.ndarray] | None = None, +) -> TorsionGlobalProblem: + if typed_shared: + return _build_grouped_global_torsion_problem( + stage0_parameter_set, + center_bonds, + scan_map, + topology_cache=topology_cache, + original_parameter_set=original_parameter_set, + params=params, + stage_mm_rel_map=stage_mm_rel_map, + ) + del topology_cache + normalized_scan_map = { + normalize_center_bond(center_bond): scan_data + for center_bond, scan_data in scan_map.items() + } + normalized_center_bonds = tuple(normalize_center_bond(center_bond) for center_bond in center_bonds) + normalized_stage_mm_rel_map = ( + { + normalize_center_bond(center_bond): np.asarray(values, dtype=float) + for center_bond, values in stage_mm_rel_map.items() + } + if stage_mm_rel_map is not None + else {} + ) + term_paths: list[tuple[int, int]] = [] + block_slices: dict[tuple[int, int], tuple[int, int]] = {} + offset = 0 + + for center_bond in normalized_center_bonds: + if center_bond not in normalized_scan_map: + raise ValueError(f"No fixed scan data was supplied for center bond {center_bond}.") + dihedral_indices = _center_bond_dihedral_indices(stage0_parameter_set, center_bond) + if not dihedral_indices: + raise ValueError(f"No proper torsions were found for center bond {center_bond} in the stage-0 parameter set.") + + start = offset + for dihedral_index in dihedral_indices: + dihedral = stage0_parameter_set.dihedrals[dihedral_index] + if not dihedral.terms: + raise ValueError(f"Target dihedral {dihedral.atoms} has no torsion terms to fit.") + for term_index in range(len(dihedral.terms)): + term_paths.append((dihedral_index, term_index)) + offset += 1 + block_slices[center_bond] = (start, offset) + + k_orig = np.asarray( + [stage0_parameter_set.dihedrals[dihedral_index].terms[term_index].kPhi for dihedral_index, term_index in term_paths], + dtype=float, + ) + phase_orig = np.asarray( + [stage0_parameter_set.dihedrals[dihedral_index].terms[term_index].phase for dihedral_index, term_index in term_paths], + dtype=float, + ) + period_orig = np.asarray( + [stage0_parameter_set.dihedrals[dihedral_index].terms[term_index].period for dihedral_index, term_index in term_paths], + dtype=float, + ) + scales = np.maximum(1.0, np.abs(k_orig)) + cache = build_mm_topology_cache(stage0_parameter_set) + qm_rel_map = { + center_bond: np.asarray(normalized_scan_map[center_bond].qm_rel, dtype=float).copy() + for center_bond in normalized_center_bonds + } + centered_basis_map: dict[tuple[int, int], np.ndarray] = {} + centered_cos_basis_map: dict[tuple[int, int], np.ndarray] = {} + centered_sin_basis_map: dict[tuple[int, int], np.ndarray] = {} + constant_rel_map: dict[tuple[int, int], np.ndarray] = {} + + for center_bond in normalized_center_bonds: + scan_data = normalized_scan_map[center_bond] + base_mm_total = None + stage_mm_rel = normalized_stage_mm_rel_map.get(center_bond) + if stage_mm_rel is not None and stage_mm_rel.shape != qm_rel_map[center_bond].shape: + raise ValueError(f"stage MM relative profile for center bond {center_bond} must match qm_rel shape.") + if stage_mm_rel is None: + base_mm_total = np.asarray( + [evaluate_mm_energy(atoms, stage0_parameter_set, topology_cache=cache).total for atoms in scan_data.frames], + dtype=float, + ) + basis = _global_basis_matrix(scan_data, stage0_parameter_set, tuple(term_paths)) + abs_const = np.zeros((len(scan_data.frames), len(term_paths)), dtype=float) + abs_cos = np.zeros((len(scan_data.frames), len(term_paths)), dtype=float) + abs_sin = np.zeros((len(scan_data.frames), len(term_paths)), dtype=float) + start, end = block_slices[center_bond] + for point_index, atoms in enumerate(scan_data.frames): + positions = atoms.get_positions() + phi_cache: dict[int, float] = {} + for global_index in range(start, end): + dihedral_index, term_index = term_paths[global_index] + dihedral = stage0_parameter_set.dihedrals[dihedral_index] + if dihedral_index not in phi_cache: + phi_cache[dihedral_index] = dihedral_radians(positions, *dihedral.atoms) + phi = phi_cache[dihedral_index] + period = float(dihedral.terms[term_index].period) + abs_const[point_index, global_index] = 1.0 + abs_cos[point_index, global_index] = np.cos(period * phi) + abs_sin[point_index, global_index] = np.sin(period * phi) + ref_idx = int(scan_data.ref_idx) + stage1_torsion_total = np.sum( + k_orig[np.newaxis, :] + * ( + abs_const + + (abs_cos * np.cos(phase_orig)[np.newaxis, :]) + + (abs_sin * np.sin(phase_orig)[np.newaxis, :]) + ), + axis=1, + ) + centered_basis_map[center_bond] = basis - basis[ref_idx] + centered_cos_basis_map[center_bond] = abs_cos - abs_cos[ref_idx] + centered_sin_basis_map[center_bond] = abs_sin - abs_sin[ref_idx] + stage1_torsion_rel = stage1_torsion_total - stage1_torsion_total[ref_idx] + if stage_mm_rel is not None: + constant_rel_map[center_bond] = np.asarray(stage_mm_rel, dtype=float) - stage1_torsion_rel + else: + constant_total = np.asarray(base_mm_total, dtype=float) - stage1_torsion_total + constant_rel_map[center_bond] = constant_total - constant_total[ref_idx] + + return TorsionGlobalProblem( + stage0_parameter_set=stage0_parameter_set, + center_bonds=normalized_center_bonds, + scan_map={center_bond: normalized_scan_map[center_bond] for center_bond in normalized_center_bonds}, + term_paths=tuple(term_paths), + block_slices=block_slices, + k_orig=k_orig, + phase_orig=phase_orig, + period_orig=period_orig, + scales=scales, + qm_rel_map=qm_rel_map, + centered_basis_map=centered_basis_map, + centered_cos_basis_map=centered_cos_basis_map, + centered_sin_basis_map=centered_sin_basis_map, + constant_rel_map=constant_rel_map, + reference_parameter_set=stage0_parameter_set, + prior_weights=np.full_like(scales, 6.0, dtype=float), + prior_weight=1.0, + global_max_iter=50, + ) + + +def _build_grouped_global_torsion_problem( + reference_parameter_set: CorrectionParameterSet, + center_bonds: list[tuple[int, int]] | tuple[tuple[int, int], ...], + scan_map: dict[tuple[int, int], TorsionScanData], + topology_cache=None, + *, + original_parameter_set: CorrectionParameterSet | None = None, + params: TorsionFitParams | None = None, + stage_mm_rel_map: dict[tuple[int, int], np.ndarray] | None = None, +) -> TorsionGlobalProblem: + del topology_cache + original_parameter_set = original_parameter_set if original_parameter_set is not None else reference_parameter_set + normalized_scan_map = { + normalize_center_bond(center_bond): scan_data + for center_bond, scan_data in scan_map.items() + } + normalized_center_bonds = tuple(normalize_center_bond(center_bond) for center_bond in center_bonds) + normalized_stage_mm_rel_map = ( + { + normalize_center_bond(center_bond): np.asarray(values, dtype=float) + for center_bond, values in stage_mm_rel_map.items() + } + if stage_mm_rel_map is not None + else {} + ) + reference_cache = build_mm_topology_cache(reference_parameter_set) + group_paths: list[tuple[int, int]] = [] + block_slices: dict[tuple[int, int], tuple[int, int]] = {} + shared_groups_map: dict[tuple[int, int], tuple[TorsionSharedGroupSpec, ...]] = {} + offset = 0 + + for center_bond in normalized_center_bonds: + if center_bond not in normalized_scan_map: + raise ValueError(f"No fixed scan data was supplied for center bond {center_bond}.") + dihedral_indices = _center_bond_dihedral_indices(reference_parameter_set, center_bond) + if not dihedral_indices: + raise ValueError(f"No proper torsions were found for center bond {center_bond} in the stage-1 parameter set.") + dihedrals = [reference_parameter_set.dihedrals[index] for index in dihedral_indices] + local_groups = _group_center_bond_dihedrals( + dihedrals, + parameter_set=reference_parameter_set, + preserve_distinct_template_k=True, + ) + shared_groups: list[TorsionSharedGroupSpec] = [] + start = offset + for group in local_groups: + active_slot_indices: list[int] = [] + active_slot_periods: list[int] = [] + active_slot_phases: list[float] = [] + existing_slot_mask: list[bool] = [] + for local_slot_index, slot_period, slot_phase, _ in zip( + group.slot_indices, + group.slot_periods, + group.slot_phases, + group.existing_slot_mask, + ): + slot_present = bool(group.existing_slot_mask[group.slot_indices.index(local_slot_index)]) + active_slot_indices.append(offset) + active_slot_periods.append(slot_period) + active_slot_phases.append(slot_phase) + existing_slot_mask.append(bool(slot_present)) + group_paths.append((dihedral_indices[group.dihedral_indices[0]], local_slot_index)) + offset += 1 + if not active_slot_indices: + continue + shared_groups.append( + TorsionSharedGroupSpec( + label=group.label, + atom_types=group.atom_types, + improper=False, + dihedral_indices=tuple(dihedral_indices[index] for index in group.dihedral_indices), + instances=group.instances, + slot_indices=tuple(active_slot_indices), + slot_periods=tuple(active_slot_periods), + slot_phases=tuple(active_slot_phases), + existing_slot_mask=tuple(existing_slot_mask), + ) + ) + shared_groups_map[center_bond] = tuple(shared_groups) + block_slices[center_bond] = (start, offset) + + n_slots = len(group_paths) + k_orig = np.zeros(n_slots, dtype=float) + phase_orig = np.zeros(n_slots, dtype=float) + period_orig = np.zeros(n_slots, dtype=float) + scales = np.ones(n_slots, dtype=float) + prior_weights = np.zeros(n_slots, dtype=float) + qm_rel_map = { + center_bond: np.asarray(normalized_scan_map[center_bond].qm_rel, dtype=float).copy() + for center_bond in normalized_center_bonds + } + centered_basis_map: dict[tuple[int, int], np.ndarray] = {} + centered_cos_basis_map: dict[tuple[int, int], np.ndarray] = {} + centered_sin_basis_map: dict[tuple[int, int], np.ndarray] = {} + constant_rel_map: dict[tuple[int, int], np.ndarray] = {} + + for center_bond in normalized_center_bonds: + scan_data = normalized_scan_map[center_bond] + base_mm_total = None + stage_mm_rel = normalized_stage_mm_rel_map.get(center_bond) + if stage_mm_rel is not None and stage_mm_rel.shape != qm_rel_map[center_bond].shape: + raise ValueError(f"stage MM relative profile for center bond {center_bond} must match qm_rel shape.") + if stage_mm_rel is None: + base_mm_total = np.asarray( + [evaluate_mm_energy(atoms, reference_parameter_set, topology_cache=reference_cache).total for atoms in scan_data.frames], + dtype=float, + ) + + basis = np.zeros((len(scan_data.frames), n_slots), dtype=float) + abs_const = np.zeros((len(scan_data.frames), n_slots), dtype=float) + abs_cos = np.zeros((len(scan_data.frames), n_slots), dtype=float) + abs_sin = np.zeros((len(scan_data.frames), n_slots), dtype=float) + center_groups = shared_groups_map[center_bond] + ref_idx = int(scan_data.ref_idx) + for point_index, atoms in enumerate(scan_data.frames): + positions = atoms.get_positions() + phi_cache: dict[int, float] = {} + for group in center_groups: + for dihedral_index in group.dihedral_indices: + if dihedral_index not in phi_cache: + phi_cache[dihedral_index] = dihedral_radians(positions, *reference_parameter_set.dihedrals[dihedral_index].atoms) + for slot_index, slot_period, slot_phase, slot_original in zip( + group.slot_indices, + group.slot_periods, + group.slot_phases, + group.existing_slot_mask, + ): + abs_const[point_index, slot_index] = float(len(group.dihedral_indices)) + abs_cos[point_index, slot_index] = sum( + np.cos(slot_period * phi_cache[dihedral_index]) + for dihedral_index in group.dihedral_indices + ) + abs_sin[point_index, slot_index] = sum( + np.sin(slot_period * phi_cache[dihedral_index]) + for dihedral_index in group.dihedral_indices + ) + basis[point_index, slot_index] = ( + abs_const[point_index, slot_index] + + (abs_cos[point_index, slot_index] * np.cos(slot_phase)) + + (abs_sin[point_index, slot_index] * np.sin(slot_phase)) + ) + if point_index == 0: + reference_coefficients = _aggregate_period_coefficients( + [reference_parameter_set.dihedrals[dihedral_index] for dihedral_index in group.dihedral_indices], + slot_period, + ) + original_coefficients = _aggregate_period_coefficients( + [original_parameter_set.dihedrals[dihedral_index] for dihedral_index in group.dihedral_indices], + slot_period, + ) + slot_k, resolved_phase = _coefficients_to_k_phase(reference_coefficients, slot_period) + k_orig[slot_index] = float(slot_k) + phase_orig[slot_index] = float(resolved_phase) + period_orig[slot_index] = slot_period + scales[slot_index] = max(1.0, abs(float(slot_k))) + if original_coefficients is not None: + prior_weights[slot_index] = _GLOBAL_EXISTING_TERM_PRIOR_WEIGHT + elif slot_original: + prior_weights[slot_index] = _GLOBAL_NEW_TERM_PRIOR_WEIGHT + else: + prior_weights[slot_index] = _GLOBAL_INACTIVE_TERM_PRIOR_WEIGHT + centered_basis_map[center_bond] = basis - basis[ref_idx] + centered_cos_basis_map[center_bond] = abs_cos - abs_cos[ref_idx] + centered_sin_basis_map[center_bond] = abs_sin - abs_sin[ref_idx] + stage1_torsion_total = np.sum( + k_orig[np.newaxis, :] + * ( + abs_const + + (abs_cos * np.cos(phase_orig)[np.newaxis, :]) + + (abs_sin * np.sin(phase_orig)[np.newaxis, :]) + ), + axis=1, + ) + stage1_torsion_rel = stage1_torsion_total - stage1_torsion_total[ref_idx] + if stage_mm_rel is not None: + constant_rel_map[center_bond] = np.asarray(stage_mm_rel, dtype=float) - stage1_torsion_rel + else: + constant_total = np.asarray(base_mm_total, dtype=float) - stage1_torsion_total + constant_rel_map[center_bond] = constant_total - constant_total[ref_idx] + + return TorsionGlobalProblem( + stage0_parameter_set=reference_parameter_set, + center_bonds=normalized_center_bonds, + scan_map={center_bond: normalized_scan_map[center_bond] for center_bond in normalized_center_bonds}, + term_paths=tuple(group_paths), + block_slices=block_slices, + k_orig=k_orig, + phase_orig=phase_orig, + period_orig=period_orig, + scales=scales, + qm_rel_map=qm_rel_map, + centered_basis_map=centered_basis_map, + centered_cos_basis_map=centered_cos_basis_map, + centered_sin_basis_map=centered_sin_basis_map, + constant_rel_map=constant_rel_map, + grouped=True, + reference_parameter_set=reference_parameter_set, + prior_weights=prior_weights, + shared_groups_map=shared_groups_map, + prior_weight=1.0, + global_max_iter=50, + ) diff --git a/maple/function/dispatcher/parmfit/utils/TorsionFit/config.py b/maple/function/dispatcher/parmfit/utils/TorsionFit/config.py new file mode 100644 index 00000000..c2f9463b --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/TorsionFit/config.py @@ -0,0 +1,144 @@ +"""Usage: parse user-facing torsion fitting options.""" + +from __future__ import annotations + +from dataclasses import dataclass, field +from typing import Optional + + +TORSIONFIT_CANONICAL_PERIODS = (1, 2, 3, 4) + + +@dataclass +class TorsionFitParams: + enabled: bool = True + center_bonds: Optional[tuple[tuple[int, int], ...]] = None + torsion_steps: int = 36 + torsion_step_deg: float = field(init=False) + backend: str = "cgbs" #lbfgs/cgws/cgbs + constraint_mode: str = "projected" #fixinternals/projected + + refine_rounds: int = 3 + refine_max_iter: int = 256 + refine_tol: float = 1.0e-6 + stage1_weights: bool = True + report_debug: bool = False + torsion_ensemble: bool = False + torsion_ensemble_ratio: float = 0.3 + torsion_ensemble_weight: float = 0.50 + + def __post_init__(self): + self._refresh_derived() + + def get(self, key: str, default=None): + return getattr(self, key, default) + + def _refresh_derived(self): + self.torsion_steps = int(self.torsion_steps) + if self.torsion_steps <= 0: + raise ValueError("torsion_steps must be a positive integer.") + self.backend = str(self.backend).strip().lower() + if self.backend not in {"lbfgs", "cgws", "cgbs"}: + raise ValueError(f"backend must be one of {{'lbfgs', 'cgws', 'cgbs'}}, got {self.backend!r}.") + self.constraint_mode = str(self.constraint_mode).strip().lower() + if self.constraint_mode not in {"fixinternals", "projected"}: + raise ValueError( + f"constraint_mode must be one of {{'fixinternals', 'projected'}}, got {self.constraint_mode!r}." + ) + self.refine_rounds = int(self.refine_rounds) + self.refine_max_iter = int(self.refine_max_iter) + self.refine_tol = float(self.refine_tol) + self.stage1_weights = bool(self.stage1_weights) + self.report_debug = bool(self.report_debug) + self.torsion_ensemble = bool(self.torsion_ensemble) + self.torsion_ensemble_ratio = float(self.torsion_ensemble_ratio) + if self.torsion_ensemble_ratio <= 0.0: + raise ValueError("torsion_ensemble_ratio must be positive.") + self.torsion_ensemble_weight = float(self.torsion_ensemble_weight) + if self.torsion_ensemble_weight < 0.0: + raise ValueError("torsion_ensemble_weight must be non-negative.") + self.torsion_step_deg = 360.0 / float(self.torsion_steps) + + +def _coerce_bool(value) -> bool: + if isinstance(value, bool): + return value + if isinstance(value, (int, float)): + return bool(value) + if isinstance(value, str): + token = value.strip().lower() + if token in {"true", "t", "yes", "y", "1", "on"}: + return True + if token in {"false", "f", "no", "n", "0", "off"}: + return False + raise ValueError(f"Invalid torsionfit boolean value: {value!r}") + + +def _parse_center_bonds(value) -> Optional[tuple[tuple[int, int], ...]]: + if value is None: + return None + if isinstance(value, str) and not value.strip(): + return None + + entries = value if isinstance(value, (list, tuple)) else str(value).split(",") + bonds: list[tuple[int, int]] = [] + seen: set[tuple[int, int]] = set() + for entry in entries: + if isinstance(entry, str): + token = entry.strip() + if not token: + continue + left, right = token.split("-", 1) + elif isinstance(entry, (list, tuple)) and len(entry) == 2: + left, right = entry + else: + raise ValueError(f"Invalid torsion center bond entry: {entry!r}") + left_index, right_index = int(left), int(right) + bond = (left_index, right_index) if left_index < right_index else (right_index, left_index) + if bond[0] == bond[1]: + raise ValueError(f"torsion center bond cannot be self-referential: {entry!r}") + if bond not in seen: + seen.add(bond) + bonds.append(bond) + return tuple(bonds) if bonds else None + + +def build_torsion_fit_params(paras: Optional[dict]) -> TorsionFitParams: + params = paras if isinstance(paras, dict) else {} + root = params + for alias in ("correction", "parmfit"): + if isinstance(params.get(alias), dict): + root = params[alias] + break + source = root + torsion = TorsionFitParams() + + if "torsionfit" in source: + torsion.enabled = _coerce_bool(source["torsionfit"]) + if "torsion_bonds" in source: + torsion.center_bonds = _parse_center_bonds(source["torsion_bonds"]) + if "torsion_steps" in source: + torsion.torsion_steps = int(source["torsion_steps"]) + if "backend" in source: + torsion.backend = source["backend"] + if "constraint_mode" in source: + torsion.constraint_mode = source["constraint_mode"] + if "torsion_refine_rounds" in source: + torsion.refine_rounds = int(source["torsion_refine_rounds"]) + if "torsion_refine_max_iter" in source: + torsion.refine_max_iter = int(source["torsion_refine_max_iter"]) + if "torsion_refine_tol" in source: + torsion.refine_tol = float(source["torsion_refine_tol"]) + if "stage1_weights" in source: + torsion.stage1_weights = _coerce_bool(source["stage1_weights"]) + if "report_debug" in source: + torsion.report_debug = _coerce_bool(source["report_debug"]) + if "torsion_ensemble" in source: + torsion.torsion_ensemble = _coerce_bool(source["torsion_ensemble"]) + if "torsion_ensemble_ratio" in source: + torsion.torsion_ensemble_ratio = float(source["torsion_ensemble_ratio"]) + if "torsion_ensemble_weight" in source: + torsion.torsion_ensemble_weight = float(source["torsion_ensemble_weight"]) + + torsion._refresh_derived() + return torsion diff --git a/maple/function/dispatcher/parmfit/utils/TorsionFit/ensemble.py b/maple/function/dispatcher/parmfit/utils/TorsionFit/ensemble.py new file mode 100644 index 00000000..2aebcb08 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/TorsionFit/ensemble.py @@ -0,0 +1,674 @@ +"""Usage: build optional local ensemble targets for Stage2 torsion fitting.""" + +from __future__ import annotations + +from collections import deque +from concurrent.futures import ProcessPoolExecutor +from dataclasses import replace +import math +import os + +import numpy as np +from ase import Atoms + +from ..mechanics import build_mm_topology_cache, dihedral_radians, evaluate_mm_energy +from ..readparm import CorrectionParameterSet +from ..runtime import copy_thresholds, get_potential_energy, parmfit_work_prefix +from .config import TorsionFitParams +from .records import TorsionEnsembleResult, TorsionGlobalProblem, TorsionObjectiveTarget +from .scanio import HARTREE_TO_KCAL_MOL +from .topology import normalize_center_bond + +_TORSION_STEP_DEG = 15.0 +_TORSION_OFFSETS_DEG = tuple(float(angle) for angle in range(-180, 181, int(_TORSION_STEP_DEG)) if angle) +_ENSEMBLE_RANDOM_SEED = 42 +_ENSEMBLE_TRIAL_MULTIPLIER = 10 +_ENSEMBLE_MIN_TRIALS = 200 +_ENSEMBLE_MAX_TRIALS = 1000 +_ENSEMBLE_MAX_REL_KCAL = 30.0 +_ENSEMBLE_MAX_MLIP_REL_KCAL = 30.0 +_ENSEMBLE_MIN_FRAMES = 2 +_ENSEMBLE_DUPLICATE_RMSD = 0.05 +_ENSEMBLE_FROZEN_RMSD = 0.05 +_ENSEMBLE_MIN_NONBONDED_DISTANCE = 0.65 + +_Candidate = tuple[tuple[int, int], np.ndarray, float, dict[tuple[int, int, int, int], float]] + + +def _ensemble_output_path(output: str) -> str: + prefix = f"{parmfit_work_prefix(output, 'torsionfit')}_torsionfit" + return prefix + "_ensemble.xyz" + + +def _graph_side(adjacency: dict[int, set[int]], start: int, blocked: int) -> set[int]: + seen = {int(blocked)} + side: set[int] = set() + queue: deque[int] = deque([int(start)]) + while queue: + atom = queue.popleft() + if atom in seen: + continue + seen.add(atom) + side.add(atom) + for neighbor in sorted(adjacency.get(atom, set())): + if neighbor not in seen: + queue.append(int(neighbor)) + return side + + +def _rotation_mask( + parameter_set: CorrectionParameterSet, + dihedral_atoms: tuple[int, int, int, int], + mobile_atoms: set[int] | None, + atom_count: int, +) -> list[bool]: + _a, _b, c_atom, d_atom = (int(atom) for atom in dihedral_atoms) + side_atoms = _graph_side(parameter_set.mol2.adjacency, d_atom, c_atom) + if mobile_atoms is not None: + side_atoms &= mobile_atoms + return [(index + 1) in side_atoms for index in range(atom_count)] + + +def _is_hydrogen_atom(parameter_set: CorrectionParameterSet, atom_index: int) -> bool: + atom = parameter_set.mol2.atoms[int(atom_index) - 1] + return atom.name.strip().upper().startswith("H") or atom.atom_type.strip().lower().startswith("h") + + +def _is_terminal_h_side(parameter_set: CorrectionParameterSet, side_atoms: set[int]) -> bool: + return len(side_atoms) == 1 and _is_hydrogen_atom(parameter_set, next(iter(side_atoms))) + + +def _center_bond_rotor( + parameter_set: CorrectionParameterSet, + center_bond: tuple[int, int], + mobile_atoms: set[int] | None, +) -> tuple[int, int, int, int] | None: + left, right = normalize_center_bond(center_bond) + adjacency = parameter_set.mol2.adjacency + left_side = _graph_side(adjacency, left, right) + right_side = _graph_side(adjacency, right, left) + if left_side & right_side: + return None + if _is_terminal_h_side(parameter_set, left_side) or _is_terminal_h_side(parameter_set, right_side): + return None + + def valid_rotating_side(side: set[int]) -> bool: + if not side: + return False + if mobile_atoms is not None and not side <= mobile_atoms: + return False + return True + + candidates: list[tuple[int, tuple[int, int, int, int]]] = [] + if valid_rotating_side(left_side): + candidates.append((len(left_side), (left, left, right, left))) + if valid_rotating_side(right_side): + candidates.append((len(right_side), (right, right, left, right))) + if not candidates: + return None + return min(candidates, key=lambda item: item[0])[1] + + +def _eligible_rotors( + parameter_set: CorrectionParameterSet, + mobile_atoms: set[int] | None, + atom_count: int, +) -> tuple[tuple[int, int, int, int], ...]: + del atom_count + rotor_by_center: dict[tuple[int, int], tuple[int, int, int, int]] = {} + for dihedral in parameter_set.dihedrals: + bond = normalize_center_bond((int(dihedral.atoms[1]), int(dihedral.atoms[2]))) + if bond in rotor_by_center: + continue + rotor = _center_bond_rotor(parameter_set, bond, mobile_atoms) + if rotor is None: + continue + rotor_by_center[bond] = rotor + return tuple(rotor_by_center[bond] for bond in sorted(rotor_by_center)) + + +def _rotor_for_center( + rotors: tuple[tuple[int, int, int, int], ...], + center_bond: tuple[int, int], +) -> tuple[int, int, int, int] | None: + center = normalize_center_bond(center_bond) + for rotor in rotors: + if normalize_center_bond((rotor[1], rotor[2])) == center: + return rotor + return None + + +def _trial_budget(size: int) -> int: + return min(max(_ENSEMBLE_TRIAL_MULTIPLIER * max(int(size), 1), _ENSEMBLE_MIN_TRIALS), _ENSEMBLE_MAX_TRIALS) + + +def _effective_ensemble_size(params: TorsionFitParams, center_bonds) -> int: + center_count = len({normalize_center_bond(center) for center in center_bonds}) + if center_count <= 0: + return 0 + scan_conf_count = center_count * (int(params.torsion_steps) + 1) + target = int(math.ceil(float(scan_conf_count) * float(params.torsion_ensemble_ratio))) + return max(1, target) + + +def _trial_offset_maps( + rotors: tuple[tuple[int, int, int, int], ...], + center_bonds, + *, + size: int, +) -> list[tuple[tuple[int, int], dict[tuple[int, int, int, int], float]]]: + if not rotors: + return [] + rng = np.random.default_rng(_ENSEMBLE_RANDOM_SEED) + centers = tuple(normalize_center_bond(center) for center in center_bonds) + trials: list[tuple[tuple[int, int], dict[tuple[int, int, int, int], float]]] = [] + for _ in range(_trial_budget(size)): + center = centers[int(rng.integers(0, len(centers)))] if centers else normalize_center_bond((rotors[0][1], rotors[0][2])) + target_rotor = _rotor_for_center(rotors, center) + active_count = int(rng.integers(1, len(rotors) + 1)) + chosen: list[tuple[int, int, int, int]] = [] + if target_rotor is not None: + chosen.append(target_rotor) + remaining = [rotor for rotor in rotors if rotor not in chosen] + extra_count = min(max(active_count - len(chosen), 0), len(remaining)) + if extra_count: + picked = rng.choice(len(remaining), size=extra_count, replace=False) + chosen.extend(remaining[int(index)] for index in np.atleast_1d(picked)) + trial = { + rotor: float(_TORSION_OFFSETS_DEG[int(rng.integers(0, len(_TORSION_OFFSETS_DEG)))]) + for rotor in chosen + } + if trial: + trials.append((center, trial)) + return trials + + +def _apply_trial_offsets( + atoms: Atoms, + parameter_set: CorrectionParameterSet, + trial: dict[tuple[int, int, int, int], float], + mobile_atoms: set[int] | None, +) -> Atoms: + candidate = atoms.copy() + positions = np.asarray(candidate.get_positions(), dtype=float).copy() + for dihedral_atoms, offset in trial.items(): + mask = _rotation_mask(parameter_set, dihedral_atoms, mobile_atoms, len(candidate)) + if not any(mask): + continue + _a, b_atom, c_atom, _d = (int(atom) for atom in dihedral_atoms) + positions = _rotate_masked_positions( + positions, + axis_start=b_atom - 1, + axis_end=c_atom - 1, + mask=mask, + angle_rad=np.deg2rad(float(offset)), + ) + candidate.set_positions(positions) + return candidate + + +def _rotate_masked_positions( + positions: np.ndarray, + *, + axis_start: int, + axis_end: int, + mask: list[bool], + angle_rad: float, +) -> np.ndarray: + origin = np.asarray(positions[int(axis_start)], dtype=float) + axis = np.asarray(positions[int(axis_end)], dtype=float) - origin + norm = float(np.linalg.norm(axis)) + if norm <= 1.0e-12: + return positions + axis /= norm + cos_angle = float(np.cos(angle_rad)) + sin_angle = float(np.sin(angle_rad)) + rotated = np.asarray(positions, dtype=float).copy() + for index, flag in enumerate(mask): + if not flag: + continue + vector = rotated[index] - origin + rotated[index] = ( + origin + + vector * cos_angle + + np.cross(axis, vector) * sin_angle + + axis * np.dot(axis, vector) * (1.0 - cos_angle) + ) + return rotated + + +def _minimum_nonbonded_distance(atoms: Atoms, parameter_set: CorrectionParameterSet) -> float: + positions = np.asarray(atoms.get_positions(), dtype=float) + bonded = { + normalize_center_bond((int(bond.atom1), int(bond.atom2))) + for bond in parameter_set.mol2.bonds + } + minimum = float("inf") + for left in range(1, len(atoms) + 1): + for right in range(left + 1, len(atoms) + 1): + if normalize_center_bond((left, right)) in bonded: + continue + distance = float(np.linalg.norm(positions[left - 1] - positions[right - 1])) + minimum = min(minimum, distance) + return minimum + + +def _frozen_rmsd(reference: Atoms, candidate: Atoms, mobile_atoms: set[int] | None) -> float: + if mobile_atoms is None: + return 0.0 + frozen = [index for index in range(len(candidate)) if (index + 1) not in mobile_atoms] + if not frozen: + return 0.0 + delta = np.asarray(candidate.get_positions(), dtype=float)[frozen] - np.asarray(reference.get_positions(), dtype=float)[frozen] + return float(np.sqrt(np.mean(np.sum(delta * delta, axis=1)))) + + +def _rmsd_to_accepted(candidate: Atoms, accepted: list[Atoms], mobile_atoms: set[int] | None) -> float: + if not accepted: + return float("inf") + indices = ( + sorted(int(atom) - 1 for atom in mobile_atoms) + if mobile_atoms is not None + else list(range(len(candidate))) + ) + if not indices: + indices = list(range(len(candidate))) + candidate_positions = np.asarray(candidate.get_positions(), dtype=float)[indices] + best = float("inf") + for previous in accepted: + delta = candidate_positions - np.asarray(previous.get_positions(), dtype=float)[indices] + best = min(best, float(np.sqrt(np.mean(np.sum(delta * delta, axis=1))))) + return best + + +def _passes_geometry_filters( + reference: Atoms, + candidate: Atoms, + parameter_set: CorrectionParameterSet, + mobile_atoms: set[int] | None, + accepted: list[Atoms], +) -> bool: + if _minimum_nonbonded_distance(candidate, parameter_set) < _ENSEMBLE_MIN_NONBONDED_DISTANCE: + return False + if _frozen_rmsd(reference, candidate, mobile_atoms) > _ENSEMBLE_FROZEN_RMSD: + return False + if _rmsd_to_accepted(candidate, accepted, mobile_atoms) < _ENSEMBLE_DUPLICATE_RMSD: + return False + return True + + +def _passes_hard_geometry_filters( + reference: Atoms, + candidate: Atoms, + parameter_set: CorrectionParameterSet, + mobile_atoms: set[int] | None, +) -> bool: + if _minimum_nonbonded_distance(candidate, parameter_set) < _ENSEMBLE_MIN_NONBONDED_DISTANCE: + return False + if _frozen_rmsd(reference, candidate, mobile_atoms) > _ENSEMBLE_FROZEN_RMSD: + return False + return True + + +def _atoms_from_positions(symbols: list[str], positions: np.ndarray) -> Atoms: + return Atoms(symbols=symbols, positions=np.asarray(positions, dtype=float).copy()) + + +def _score_trial_with_mm(job) -> _Candidate | None: + symbols, positions, parameter_set, center, trial, mobile_atoms = job + reference = _atoms_from_positions(list(symbols), np.asarray(positions, dtype=float)) + candidate = _apply_trial_offsets(reference, parameter_set, trial, mobile_atoms) + if not _passes_hard_geometry_filters(reference, candidate, parameter_set, mobile_atoms): + return None + try: + energy = float(evaluate_mm_energy(candidate, parameter_set).total) + except Exception: + return None + if not np.isfinite(energy): + return None + return normalize_center_bond(center), np.asarray(candidate.get_positions(), dtype=float).copy(), energy, dict(trial) + + +def _ensemble_worker_count() -> int: + return min(max((os.cpu_count() or 1) // 2, 1), 8) + + +def _screen_trials_with_mm( + *, + atoms: Atoms, + parameter_set: CorrectionParameterSet, + trials: list[tuple[tuple[int, int], dict[tuple[int, int, int, int], float]]], + mobile_atoms: set[int] | None, +) -> list[_Candidate]: + if not trials: + return [] + symbols = atoms.get_chemical_symbols() + positions = np.asarray(atoms.get_positions(), dtype=float) + jobs = [(symbols, positions, parameter_set, center, trial, mobile_atoms) for center, trial in trials] + max_workers = _ensemble_worker_count() + if max_workers <= 1: + scored = [_score_trial_with_mm(job) for job in jobs] + else: + try: + with ProcessPoolExecutor(max_workers=max_workers) as pool: + scored = list(pool.map(_score_trial_with_mm, jobs)) + except Exception: + scored = [_score_trial_with_mm(job) for job in jobs] + return [candidate for candidate in scored if candidate is not None] + + +def _select_low_mm_energy_diverse( + candidates: list[_Candidate], + *, + atoms: Atoms, + parameter_set: CorrectionParameterSet, + mobile_atoms: set[int] | None, + total_budget: int, +) -> list[_Candidate]: + if total_budget <= 0 or not candidates: + return [] + symbols = atoms.get_chemical_symbols() + by_center: dict[tuple[int, int], list[_Candidate]] = {} + for candidate in candidates: + by_center.setdefault(candidate[0], []).append(candidate) + + filtered: list[tuple[float, _Candidate]] = [] + for center_candidates in by_center.values(): + mm_min = min(float(candidate[2]) for candidate in center_candidates) + for candidate in center_candidates: + mm_rel = float(candidate[2]) - mm_min + if mm_rel <= _ENSEMBLE_MAX_REL_KCAL: + filtered.append((mm_rel, candidate)) + filtered.sort(key=lambda item: item[0]) + + selected: list[_Candidate] = [] + accepted_frames: dict[tuple[int, int], list[Atoms]] = {} + for _mm_rel, candidate in filtered: + center, positions, _mm_energy, _trial = candidate + frame = _atoms_from_positions(symbols, positions) + if not _passes_geometry_filters(atoms, frame, parameter_set, mobile_atoms, accepted_frames.setdefault(center, [])): + continue + selected.append(candidate) + accepted_frames[center].append(frame) + if len(selected) >= int(total_budget): + break + return selected + + +def _write_ensemble_xyz( + path: str, + center_bond: tuple[int, int], + frames: list[Atoms], + mm_screen_rel: np.ndarray, + mlip_stage_rel: np.ndarray, + trials: list[dict[tuple[int, int, int, int], float]], + *, + append: bool = False, +) -> None: + os.makedirs(os.path.dirname(os.path.abspath(path)), exist_ok=True) + center = normalize_center_bond(center_bond) + with open(path, "a" if append else "w", encoding="utf-8") as handle: + for index, atoms in enumerate(frames): + handle.write(f"{len(atoms)}\n") + sampled = ",".join( + f"{dihedral[1]}-{dihedral[2]}:{offset:+.0f}" + for dihedral, offset in sorted(trials[index].items()) + ) + handle.write( + f"center={center[0]}-{center[1]} target={center[0]}-{center[1]} accepted={index + 1} " + f"mm_screen_rel={float(mm_screen_rel[index]):.6f} " + f"mlip_stage_rel={float(mlip_stage_rel[index]):.6f} sampled={sampled}\n" + ) + positions = np.asarray(atoms.get_positions(), dtype=float) + for symbol, xyz in zip(atoms.get_chemical_symbols(), positions): + handle.write(f"{symbol:2s} {xyz[0]: .8f} {xyz[1]: .8f} {xyz[2]: .8f}\n") + + +def _scan_ref_mlip_kcal(scan_data_map, center_bond: tuple[int, int]) -> float: + center = normalize_center_bond(center_bond) + normalized_scan_map = {normalize_center_bond(key): value for key, value in dict(scan_data_map).items()} + scan_data = normalized_scan_map.get(center) + if scan_data is None: + raise ValueError(f"Cannot build torsion ensemble target for {center}: missing scan reference data.") + return float(np.asarray(scan_data.qm_kcal, dtype=float)[int(scan_data.ref_idx)]) + + +def build_torsion_local_ensemble( + *, + atoms: Atoms, + parameter_set: CorrectionParameterSet, + center_bonds, + scan_data_map, + params: TorsionFitParams, + output: str, + mobile_atoms=None, + log_info=None, +) -> TorsionEnsembleResult: + if not params.torsion_ensemble: + return TorsionEnsembleResult() + + mobile_set = None if mobile_atoms is None else {int(atom) for atom in mobile_atoms} + frames_by_center: dict[tuple[int, int], tuple[Atoms, ...]] = {} + energies_by_center: dict[tuple[int, int], np.ndarray] = {} + xyz_paths: dict[tuple[int, int], str] = {} + warnings: list[str] = [] + + centers = tuple(normalize_center_bond(center) for center in center_bonds) + if len(set(centers)) < 2: + warnings.append("torsion ensemble skipped: only one fitted center bond.") + if log_info is not None: + log_info([f" [TorsionFit] {warnings[-1]}\n"]) + return TorsionEnsembleResult(warnings=tuple(warnings)) + + rotors = _eligible_rotors(parameter_set, mobile_set, len(atoms)) + if not rotors: + warnings.append("torsion ensemble skipped: no eligible rotatable torsions.") + else: + effective_size = _effective_ensemble_size(params, centers) + trials = _trial_offset_maps( + rotors, + centers, + size=effective_size, + ) + candidates = _screen_trials_with_mm( + atoms=atoms, + parameter_set=parameter_set, + trials=trials, + mobile_atoms=mobile_set, + ) + selected = _select_low_mm_energy_diverse( + candidates, + atoms=atoms, + parameter_set=parameter_set, + mobile_atoms=mobile_set, + total_budget=effective_size, + ) + if not selected: + warnings.append("torsion ensemble skipped: no accepted MM-screened frames.") + + selected_counts: dict[tuple[int, int], int] = {} + for center, _positions, _mm_energy, _trial in selected: + selected_counts[center] = selected_counts.get(center, 0) + 1 + selected = [candidate for candidate in selected if selected_counts.get(candidate[0], 0) >= _ENSEMBLE_MIN_FRAMES] + for center, count in sorted(selected_counts.items()): + if 0 < count < _ENSEMBLE_MIN_FRAMES: + warnings.append(f"torsion ensemble skipped for {center}: fewer than {_ENSEMBLE_MIN_FRAMES} accepted frames.") + + selected_by_center: dict[tuple[int, int], list[tuple[Atoms, float, float, dict[tuple[int, int, int, int], float]]]] = {} + symbols = atoms.get_chemical_symbols() + for center, positions, mm_energy, trial in selected: + frame = _atoms_from_positions(symbols, positions) + frame.calc = atoms.calc + copy_thresholds(atoms, frame) + try: + mlip_energy = float(get_potential_energy(frame)) * HARTREE_TO_KCAL_MOL + except Exception: + continue + if not np.isfinite(mlip_energy): + continue + selected_by_center.setdefault(center, []).append((frame, float(mm_energy), mlip_energy, dict(trial))) + + xyz_path = _ensemble_output_path(output) + wrote_xyz = False + for center in centers: + records = selected_by_center.get(center, []) + if not records: + continue + mm_values = np.asarray([record[1] for record in records], dtype=float) + mlip_values = np.asarray([record[2] for record in records], dtype=float) + mlip_rel = mlip_values - float(np.min(mlip_values)) + keep_mask = mlip_rel <= _ENSEMBLE_MAX_MLIP_REL_KCAL + dropped = int(len(records) - int(np.count_nonzero(keep_mask))) + if dropped: + warnings.append(f"torsion ensemble filtered {dropped} high-MLIP frames for {center}.") + records = [record for record, keep in zip(records, keep_mask) if bool(keep)] + if len(records) < _ENSEMBLE_MIN_FRAMES: + warnings.append(f"torsion ensemble skipped for {center}: fewer than {_ENSEMBLE_MIN_FRAMES} accepted frames.") + continue + frames = [record[0].copy() for record in records] + mm_values = np.asarray([record[1] for record in records], dtype=float) + mlip_values = np.asarray([record[2] for record in records], dtype=float) + trials_for_center = [record[3] for record in records] + mm_screen_rel = mm_values - float(np.min(mm_values)) + mlip_stage_rel = mlip_values - _scan_ref_mlip_kcal(scan_data_map, center) + _write_ensemble_xyz(xyz_path, center, frames, mm_screen_rel, mlip_stage_rel, trials_for_center, append=wrote_xyz) + wrote_xyz = True + xyz_paths[center] = xyz_path + frames_by_center[center] = tuple(frame.copy() for frame in frames) + energies_by_center[center] = np.asarray(mlip_values, dtype=float) + + stage2_frame_count = sum(len(frames) for frames in frames_by_center.values()) + if stage2_frame_count == 0 and selected: + warnings.append("torsion ensemble skipped: no MLIP-screened frames entered Stage2.") + + if log_info is not None and warnings: + for warning in warnings: + log_info([f" [TorsionFit] {warning}\n"]) + + return TorsionEnsembleResult( + frames_by_center=frames_by_center, + energies_by_center=energies_by_center, + xyz_paths=xyz_paths, + warnings=tuple(warnings), + ) + + +def _absolute_basis_for_frames( + problem: TorsionGlobalProblem, + frames: tuple[Atoms, ...], +) -> tuple[np.ndarray, np.ndarray, np.ndarray]: + n_terms = len(problem.k_orig) + abs_const = np.zeros((len(frames), n_terms), dtype=float) + abs_cos = np.zeros((len(frames), n_terms), dtype=float) + abs_sin = np.zeros((len(frames), n_terms), dtype=float) + reference = problem.reference_parameter_set if problem.reference_parameter_set is not None else problem.stage0_parameter_set + + if problem.grouped: + for frame_index, atoms in enumerate(frames): + positions = np.asarray(atoms.get_positions(), dtype=float) + phi_cache: dict[int, float] = {} + for center_bond in problem.center_bonds: + for group in problem.shared_groups_map.get(center_bond, ()): + for dihedral_index in group.dihedral_indices: + if dihedral_index not in phi_cache: + phi_cache[dihedral_index] = dihedral_radians( + positions, + *reference.dihedrals[int(dihedral_index)].atoms, + ) + for slot_index, slot_period in zip(group.slot_indices, group.slot_periods): + abs_const[frame_index, slot_index] = float(len(group.dihedral_indices)) + abs_cos[frame_index, slot_index] = sum( + np.cos(float(slot_period) * phi_cache[int(dihedral_index)]) + for dihedral_index in group.dihedral_indices + ) + abs_sin[frame_index, slot_index] = sum( + np.sin(float(slot_period) * phi_cache[int(dihedral_index)]) + for dihedral_index in group.dihedral_indices + ) + return abs_const, abs_cos, abs_sin + + for frame_index, atoms in enumerate(frames): + positions = np.asarray(atoms.get_positions(), dtype=float) + phi_cache: dict[int, float] = {} + for global_index, (dihedral_index, term_index) in enumerate(problem.term_paths): + dihedral = reference.dihedrals[int(dihedral_index)] + if dihedral_index not in phi_cache: + phi_cache[int(dihedral_index)] = dihedral_radians(positions, *dihedral.atoms) + term = dihedral.terms[int(term_index)] + abs_const[frame_index, global_index] = 1.0 + abs_cos[frame_index, global_index] = np.cos(float(term.period) * phi_cache[int(dihedral_index)]) + abs_sin[frame_index, global_index] = np.sin(float(term.period) * phi_cache[int(dihedral_index)]) + return abs_const, abs_cos, abs_sin + + +def build_stage2_extra_targets( + problem: TorsionGlobalProblem, + ensemble: TorsionEnsembleResult | None, + params: TorsionFitParams, +) -> tuple[TorsionObjectiveTarget, ...]: + if ensemble is None or not params.torsion_ensemble or params.torsion_ensemble_weight <= 0.0: + return () + reference = problem.reference_parameter_set if problem.reference_parameter_set is not None else problem.stage0_parameter_set + topology_cache = build_mm_topology_cache(reference) + targets: list[TorsionObjectiveTarget] = [] + for center_bond in problem.center_bonds: + center = normalize_center_bond(center_bond) + frames = tuple(ensemble.frames_by_center.get(center, ())) + if len(frames) < _ENSEMBLE_MIN_FRAMES: + continue + energies = np.asarray(ensemble.energies_by_center[center], dtype=float) + scan_data = problem.scan_map[center] + scan_ref_idx = int(scan_data.ref_idx) + scan_ref_frame = scan_data.frames[scan_ref_idx] + scan_ref_mlip = float(np.asarray(scan_data.qm_kcal, dtype=float)[scan_ref_idx]) + qm_rel = energies - scan_ref_mlip + abs_const, abs_cos, abs_sin = _absolute_basis_for_frames(problem, frames) + ref_const, ref_cos, ref_sin = _absolute_basis_for_frames(problem, (scan_ref_frame,)) + torsion_total = np.sum( + np.asarray(problem.k_orig, dtype=float)[np.newaxis, :] + * ( + abs_const + + abs_cos * np.cos(np.asarray(problem.phase_orig, dtype=float))[np.newaxis, :] + + abs_sin * np.sin(np.asarray(problem.phase_orig, dtype=float))[np.newaxis, :] + ), + axis=1, + ) + full_total = np.asarray( + [evaluate_mm_energy(frame, reference, topology_cache=topology_cache).total for frame in frames], + dtype=float, + ) + ref_torsion_total = float( + np.sum( + np.asarray(problem.k_orig, dtype=float) + * ( + ref_const[0] + + ref_cos[0] * np.cos(np.asarray(problem.phase_orig, dtype=float)) + + ref_sin[0] * np.sin(np.asarray(problem.phase_orig, dtype=float)) + ) + ) + ) + ref_full_total = float(evaluate_mm_energy(scan_ref_frame, reference, topology_cache=topology_cache).total) + ref_constant_total = ref_full_total - ref_torsion_total + constant_total = full_total - torsion_total + targets.append( + TorsionObjectiveTarget( + label=f"ensemble {center[0]}-{center[1]}", + center_bond=center, + qm_rel=qm_rel, + constant_rel=constant_total - ref_constant_total, + cos_basis=abs_cos - ref_cos[0], + sin_basis=abs_sin - ref_sin[0], + weight=float(params.torsion_ensemble_weight), + source_path=ensemble.xyz_paths.get(center, ""), + ) + ) + return tuple(targets) + + +def attach_stage2_extra_targets( + problem: TorsionGlobalProblem, + ensemble: TorsionEnsembleResult | None, + params: TorsionFitParams, +) -> TorsionGlobalProblem: + targets = build_stage2_extra_targets(problem, ensemble, params) + return problem if not targets else replace(problem, extra_targets=targets) diff --git a/maple/function/dispatcher/parmfit/utils/TorsionFit/fit.py b/maple/function/dispatcher/parmfit/utils/TorsionFit/fit.py new file mode 100644 index 00000000..56ecbc46 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/TorsionFit/fit.py @@ -0,0 +1,390 @@ +"""Usage: provide public torsion fitting and loss-mode workflow entrypoints.""" + +from __future__ import annotations + +from copy import deepcopy +from typing import Callable + +import numpy as np + +from ..mechanics import build_mm_topology_cache +from ..readparm import CorrectionParameterSet +from .topology import _clone_terms, apply_fitted_torsion, center_bond_dihedrals, normalize_center_bond +from .records import TorsionEnsembleResult, TorsionFitReport, TorsionScanData, TorsionWorkflowResult +from .config import TorsionFitParams +from .basis import _MMProfileCache, build_global_torsion_problem, build_local_torsion_problem +from .report import format_torsion_final_point_table, format_torsion_fit_report, format_torsion_stage2_lines +from .stage1 import _build_fit_report, local_fit_solver +from .stage2 import _build_stage2_objective_cache, _global_mm_rel_map, apply_global_delta, evaluate_global_refit_objective, refine_torsion_scans_global +from .ensemble import attach_stage2_extra_targets + + +def fit_torsion_scan( + scan_data: TorsionScanData, + parameter_set: CorrectionParameterSet, + center_bond: tuple[int, int], + topology_cache=None, + *, + params: TorsionFitParams | None = None, + original_parameter_set: CorrectionParameterSet | None = None, + stage0_parameter_set: CorrectionParameterSet | None = None, + original_mm_rel_override: np.ndarray | None = None, + mm_base_rel_override: np.ndarray | None = None, + stage0_mm_rel_override: np.ndarray | None = None, +) -> TorsionFitReport: + problem = build_local_torsion_problem( + scan_data, + parameter_set, + center_bond, + topology_cache=topology_cache, + mm_base_rel_override=mm_base_rel_override, + stage0_mm_rel_override=stage0_mm_rel_override, + ) + solver_output = local_fit_solver(problem, params=params, return_problem=True) + if isinstance(solver_output, tuple): + solved_problem = solver_output[0] + delta_kphi = np.asarray(solver_output[1], dtype=float) + active_mask = np.asarray(solver_output[2], dtype=bool) + diagnostics = solver_output[3] if len(solver_output) > 3 else {} + else: + solved_problem = problem + delta_kphi = np.asarray(solver_output, dtype=float) + active_mask = np.asarray(problem.active_mask, dtype=bool).copy() + diagnostics = {} + cache = topology_cache if topology_cache is not None else build_mm_topology_cache(parameter_set) + return _build_fit_report( + solved_problem, + delta_kphi, + active_mask, + diagnostics, + topology_cache=cache, + original_parameter_set=original_parameter_set, + stage0_parameter_set=stage0_parameter_set if stage0_parameter_set is not None else parameter_set, + mm_orig_rel_override=( + np.asarray(original_mm_rel_override, dtype=float) + if original_mm_rel_override is not None + else problem.orig_mm_rel if original_parameter_set is None or original_parameter_set is parameter_set else None + ), + mm_stage0_rel_override=problem.orig_mm_rel if stage0_parameter_set is None or stage0_parameter_set is parameter_set else None, + ) + + +def _stage2_fit_report_from_stage1( + stage1_report: TorsionFitReport, + final_parameter_set: CorrectionParameterSet, + *, + mm_stage2_rel: np.ndarray, + topology_cache=None, +) -> TorsionFitReport: + final_dihedrals = center_bond_dihedrals(final_parameter_set, stage1_report.center_bond, topology_cache=topology_cache) + fitted_terms = _clone_terms(final_dihedrals) + return stage1_report.with_stage2_result(fitted_terms, mm_stage2_rel) + + +def _fit_stage1_cycle( + *, + current_parameter_set: CorrectionParameterSet, + original_parameter_set: CorrectionParameterSet, + normalized_center_bonds: list[tuple[int, int]], + scan_data_map, + scan_mm_orig_rel_map, + params: TorsionFitParams, + profile_cache: _MMProfileCache | None = None, + log_info: Callable[[list[str]], None] | None = None, +) -> tuple[CorrectionParameterSet, list[TorsionFitReport], dict[str, object]]: + cache = build_mm_topology_cache(current_parameter_set) + fit_reports: list[TorsionFitReport] = [] + stage1_parameter_set = deepcopy(current_parameter_set) + diagnostics: dict[str, object] = { + "solver": "local_restrained_lls", + "center_bonds": {}, + } + + for center_bond in normalized_center_bonds: + mm_base_rel_override = None + stage0_mm_rel_override = None + if profile_cache is not None: + mm_base_rel_override = profile_cache.center_zeroed_rel(current_parameter_set, center_bond, center_bond) + stage0_mm_rel_override = profile_cache.full_rel(current_parameter_set, center_bond) + fit_report = fit_torsion_scan( + scan_data_map[center_bond], + current_parameter_set, + center_bond, + topology_cache=cache, + params=params, + original_parameter_set=original_parameter_set, + stage0_parameter_set=current_parameter_set, + original_mm_rel_override=scan_mm_orig_rel_map.get(center_bond), + mm_base_rel_override=mm_base_rel_override, + stage0_mm_rel_override=stage0_mm_rel_override, + ) + fit_reports.append(fit_report) + if log_info is not None: + log_info(format_torsion_fit_report(fit_report)) + stage1_parameter_set = apply_fitted_torsion(fit_report, stage1_parameter_set) + diagnostics["center_bonds"][str(center_bond)] = { + "active_slots": { + group.label: list(group.active_slots) + for group in fit_report.terms.shared_groups + }, + } + + return stage1_parameter_set, fit_reports, diagnostics + + +def _stage2_cycle_diagnostics( + *, + requested_rounds: int, + refine_cycles, + initial_eval, + final_eval, +) -> dict[str, object]: + accepted_cycles = sum(1 for cycle in refine_cycles if cycle.diagnostics.get("status") == "accepted") + rejected_cycles = sum(1 for cycle in refine_cycles if cycle.diagnostics.get("status") != "accepted") + last_accepted = 0 + for cycle in refine_cycles: + if cycle.diagnostics.get("status") == "accepted": + last_accepted = int(cycle.cycle) + accepted = bool(last_accepted) + last_diagnostics = refine_cycles[-1].diagnostics if refine_cycles else {} + return { + "solver": "direct_k_phase" if requested_rounds > 0 else "disabled", + "requested_fast_cycles": int(requested_rounds), + "requested_cycles": int(requested_rounds), + "requested_rounds": int(requested_rounds), + "fast_cycles": int(len(refine_cycles)), + "cycles": int(len(refine_cycles)), + "rounds": int(len(refine_cycles)), + "accepted_cycles": int(accepted_cycles), + "rejected_cycles": int(rejected_cycles), + "best_round": int(last_accepted), + "accepted": accepted, + "rolled_back": not accepted, + "final_cycle": ( + f"cycle {last_accepted} accepted" + if accepted and rejected_cycles == 0 + else f"cycle {last_accepted} accepted, cycle {refine_cycles[-1].cycle} rejected" + if accepted and refine_cycles + else "kept Stage1" + ), + "initial_total_loss": float(initial_eval.total_loss), + "final_total_loss": float(final_eval.total_loss), + "initial_data_loss": float(initial_eval.data_loss), + "final_data_loss": float(final_eval.data_loss), + "initial_scan_loss": float(getattr(initial_eval, "scan_data_loss", 0.0)), + "final_scan_loss": float(getattr(final_eval, "scan_data_loss", 0.0)), + "initial_ensemble_loss": float(getattr(initial_eval, "ensemble_data_loss", 0.0)), + "final_ensemble_loss": float(getattr(final_eval, "ensemble_data_loss", 0.0)), + "initial_prior_loss": float(initial_eval.prior_loss), + "final_prior_loss": float(final_eval.prior_loss), + } + + +def _run_stage2_refinement( + *, + stage1_parameter_set: CorrectionParameterSet, + fit_reports: list[TorsionFitReport], + scan_data_map, + params: TorsionFitParams, + current_parameter_set: CorrectionParameterSet, + ensemble_result: TorsionEnsembleResult | None = None, + log_info: Callable[[list[str]], None] | None = None, +) -> tuple[CorrectionParameterSet, list[TorsionFitReport], list, object, object, dict[str, object]]: + stage1_cache = build_mm_topology_cache(stage1_parameter_set) + problem = build_global_torsion_problem( + stage1_parameter_set, + [report.center_bond for report in fit_reports], + scan_data_map, + topology_cache=stage1_cache, + typed_shared=True, + original_parameter_set=current_parameter_set, + params=params, + stage_mm_rel_map={ + normalize_center_bond(report.center_bond): np.asarray(report.curves.mm_stage1_rel, dtype=float) + for report in fit_reports + if report.curves.mm_stage1_rel is not None + }, + ) + problem = attach_stage2_extra_targets(problem, ensemble_result, params) + vector_init = np.zeros(2 * len(problem.k_orig), dtype=float) + objective_cache = _build_stage2_objective_cache(problem) + initial_eval = evaluate_global_refit_objective(problem, vector_init, cache=objective_cache) + vector_final, refine_cycles = refine_torsion_scans_global( + problem, + delta_init=np.asarray(vector_init, dtype=float), + enabled=True, + max_block_iter=params.refine_max_iter, + tol=params.refine_tol, + ) + final_parameter_set = apply_global_delta(problem, vector_final) + final_eval = evaluate_global_refit_objective(problem, vector_final, cache=objective_cache) + stage2_curves = _global_mm_rel_map(problem, vector_final, cache=objective_cache) + diagnostics = _stage2_cycle_diagnostics( + requested_rounds=int(params.refine_rounds), + refine_cycles=refine_cycles, + initial_eval=initial_eval, + final_eval=final_eval, + ) + + final_topology_cache = build_mm_topology_cache(final_parameter_set) + if log_info is not None: + log_info(format_torsion_stage2_lines(params, refine_cycles)) + log_info(["\nFinal refined point tables after Stage 2:\n"]) + final_fit_reports = [] + for fit_report in fit_reports: + stage2_report = _stage2_fit_report_from_stage1( + fit_report, + final_parameter_set, + mm_stage2_rel=stage2_curves[normalize_center_bond(fit_report.center_bond)], + topology_cache=final_topology_cache, + ) + final_fit_reports.append(stage2_report) + if log_info is not None: + log_info(format_torsion_final_point_table(stage2_report)) + return final_parameter_set, final_fit_reports, refine_cycles, initial_eval, final_eval, diagnostics + + +def run_loss_mode( + *, + base_parameter_set: CorrectionParameterSet, + center_bonds: list[tuple[int, int]] | tuple[tuple[int, int], ...], + scan_data_map, + scan_xyz_map, + scan_mm_orig_rel_map=None, + params: TorsionFitParams, + topology_cache=None, + original_parameter_set: CorrectionParameterSet | None = None, + ensemble_result: TorsionEnsembleResult | None = None, + log_info: Callable[[list[str]], None] | None = None, +) -> TorsionWorkflowResult: + del topology_cache + normalized_center_bonds = [normalize_center_bond(center_bond) for center_bond in center_bonds] + original_parameter_set = original_parameter_set if original_parameter_set is not None else base_parameter_set + scan_mm_orig_rel_map = scan_mm_orig_rel_map or {} + profile_cache = _MMProfileCache(base_parameter_set, normalized_center_bonds, scan_data_map) + + stage1_parameter_set, fit_reports, stage1_diagnostics = _fit_stage1_cycle( + current_parameter_set=base_parameter_set, + original_parameter_set=original_parameter_set, + normalized_center_bonds=normalized_center_bonds, + scan_data_map=scan_data_map, + scan_mm_orig_rel_map=scan_mm_orig_rel_map, + params=params, + profile_cache=profile_cache, + log_info=log_info, + ) + final_parameter_set = deepcopy(stage1_parameter_set) + final_fit_reports = list(fit_reports) + refine_cycles: list = [] + stage2_diagnostics: dict[str, object] = { + "solver": "disabled" if params.refine_rounds <= 0 else "direct_k_phase", + "requested_fast_cycles": max(int(params.refine_rounds), 0), + "requested_cycles": max(int(params.refine_rounds), 0), + "requested_rounds": max(int(params.refine_rounds), 0), + "fast_cycles": 0, + "cycles": 0, + "rounds": 0, + "accepted_cycles": 0, + "rejected_cycles": 0, + "final_cycle": "stage1 only" if params.refine_rounds <= 0 else "not run", + } + if params.refine_rounds > 0 and fit_reports: + if log_info is not None: + log_info([f"\n[Stage 2] Running direct k/phase fast cycles ({int(params.refine_rounds)} max cycles)...\n"]) + current_parameter_set = base_parameter_set + current_stage1_parameter_set = stage1_parameter_set + current_fit_reports = fit_reports + current_stage1_diagnostics = stage1_diagnostics + best_stage1_parameter_set = stage1_parameter_set + best_stage1_diagnostics = stage1_diagnostics + best_eval = None + initial_eval = None + improvement_tol = max(float(params.refine_tol), 1.0e-12) + + for cycle_index in range(1, int(params.refine_rounds) + 1): + if cycle_index > 1: + current_stage1_parameter_set, current_fit_reports, current_stage1_diagnostics = _fit_stage1_cycle( + current_parameter_set=current_parameter_set, + original_parameter_set=original_parameter_set, + normalized_center_bonds=normalized_center_bonds, + scan_data_map=scan_data_map, + scan_mm_orig_rel_map=scan_mm_orig_rel_map, + params=params, + profile_cache=profile_cache, + log_info=log_info, + ) + ( + candidate_parameter_set, + candidate_fit_reports, + cycle_reports, + cycle_initial_eval, + cycle_final_eval, + _cycle_diagnostics, + ) = _run_stage2_refinement( + stage1_parameter_set=current_stage1_parameter_set, + fit_reports=current_fit_reports, + scan_data_map=scan_data_map, + params=params, + current_parameter_set=current_parameter_set, + ensemble_result=ensemble_result, + log_info=log_info, + ) + if initial_eval is None: + initial_eval = cycle_initial_eval + if best_eval is None: + best_eval = cycle_initial_eval + + improved = bool( + np.isfinite(cycle_final_eval.total_loss) + and cycle_final_eval.total_loss < best_eval.total_loss - improvement_tol + and cycle_reports + and cycle_reports[-1].diagnostics.get("status") == "accepted" + ) + for cycle_report in cycle_reports: + cycle_report.cycle = int(cycle_index) + cycle_report.diagnostics["cycle_index"] = int(cycle_index) + cycle_report.diagnostics["cycle_total_loss_before"] = float(best_eval.total_loss) + cycle_report.diagnostics["cycle_total_loss_after"] = float(cycle_final_eval.total_loss) + cycle_report.diagnostics["cycle_data_loss_before"] = float(best_eval.data_loss) + cycle_report.diagnostics["cycle_data_loss_after"] = float(cycle_final_eval.data_loss) + if improved: + cycle_report.diagnostics["status"] = "accepted" + else: + cycle_report.diagnostics["status"] = "rejected" + cycle_report.accepted_blocks = 0 + cycle_report.rejected_blocks = len(normalized_center_bonds) + refine_cycles.extend(cycle_reports) + + if improved: + final_parameter_set = candidate_parameter_set + final_fit_reports = candidate_fit_reports + best_stage1_parameter_set = current_stage1_parameter_set + best_stage1_diagnostics = current_stage1_diagnostics + current_parameter_set = candidate_parameter_set + best_eval = cycle_final_eval + continue + break + + stage1_parameter_set = best_stage1_parameter_set + stage1_diagnostics = best_stage1_diagnostics + stage2_diagnostics = _stage2_cycle_diagnostics( + requested_rounds=int(params.refine_rounds), + refine_cycles=refine_cycles, + initial_eval=initial_eval if initial_eval is not None else best_eval, + final_eval=best_eval if best_eval is not None else initial_eval, + ) + elif log_info is not None: + log_info(format_torsion_stage2_lines(params, refine_cycles)) + + return TorsionWorkflowResult( + stage1_parameter_set=stage1_parameter_set, + final_parameter_set=final_parameter_set, + refine_cycles=refine_cycles, + scan_xyz=dict(scan_xyz_map), + center_bonds=list(normalized_center_bonds), + fit_reports=final_fit_reports, + warnings=[], + stage1_diagnostics=stage1_diagnostics, + stage2_diagnostics=stage2_diagnostics, + ensemble_xyz=dict(ensemble_result.xyz_paths) if ensemble_result is not None else {}, + ) diff --git a/maple/function/dispatcher/parmfit/utils/TorsionFit/records.py b/maple/function/dispatcher/parmfit/utils/TorsionFit/records.py new file mode 100644 index 00000000..1d64fde5 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/TorsionFit/records.py @@ -0,0 +1,341 @@ +"""Usage: define torsion fitting data models and result records.""" + +from __future__ import annotations + +from copy import deepcopy +from dataclasses import dataclass, field +from typing import Any + +import numpy as np + +from ..readparm import CorrectionParameterSet, Dihedral, FourierTerm + + +@dataclass(frozen=True) +class TorsionScanRuntime: + max_iter: int + memory: int + curvature: float + max_step: float + mode: str = "relaxed" + backend: str = "lbfgs" #lbfgs/cgws/cgbs + constraint_mode: str = "fixinternals" #fixinternals/projected + + @property + def method(self) -> str: + return self.backend + + def to_scan_params(self) -> dict[str, object]: + return { + "mode": self.mode, + "backend": self.backend, + "constraint_mode": self.constraint_mode, + "opt": { + "max_iter": int(self.max_iter), + "memory": int(self.memory), + "curvature": float(self.curvature), + "max_step": float(self.max_step), + "write_traj": False, + "verbose": 0, + }, + } + + +@dataclass(frozen=True) +class TorsionScanData: + angles_deg: np.ndarray + qm_hartree: np.ndarray + qm_kcal: np.ndarray + frames: list[Any] + source_path: str + ref_idx: int + qm_rel: np.ndarray + + +@dataclass(frozen=True) +class TorsionSharedGroupSpec: + label: str + atom_types: tuple[str, str, str, str] + improper: bool + dihedral_indices: tuple[int, ...] + instances: tuple[tuple[int, int, int, int], ...] + slot_indices: tuple[int, ...] + slot_periods: tuple[int, ...] + slot_phases: tuple[float, ...] + existing_slot_mask: tuple[bool, ...] + slot_sources: tuple[str, ...] = () + slot_coherences: tuple[float, ...] = () + + def __post_init__(self) -> None: + slot_count = len(self.slot_indices) + if not self.slot_sources: + object.__setattr__( + self, + "slot_sources", + tuple("existing" if existing else "candidate" for existing in self.existing_slot_mask), + ) + if not self.slot_coherences: + object.__setattr__(self, "slot_coherences", tuple(1.0 for _ in range(slot_count))) + if len(self.slot_sources) != slot_count or len(self.slot_coherences) != slot_count: + raise ValueError("TorsionSharedGroupSpec slot metadata must match slot_indices.") + + +@dataclass(frozen=True) +class TorsionLocalProblem: + center_bond: tuple[int, int] + scan_data: TorsionScanData + target_dihedrals: list[Dihedral] + representative_dihedral: tuple[int, int, int, int] + basis: np.ndarray + qm_rel: np.ndarray + orig_mm_rel: np.ndarray + mm_zeroed_rel: np.ndarray + residual: np.ndarray + k_orig: np.ndarray + scales: np.ndarray + active_mask: np.ndarray + prior_weights: np.ndarray + shared_groups: tuple[TorsionSharedGroupSpec, ...] = () + phase_orig: np.ndarray | None = None + cos_basis: np.ndarray | None = None + sin_basis: np.ndarray | None = None + + @property + def mm_base_rel(self) -> np.ndarray: + return self.mm_zeroed_rel + + @property + def fit_target_rel(self) -> np.ndarray: + return self.residual + + +@dataclass(frozen=True) +class TorsionObjectiveEvaluation: + total_loss: float + data_loss: float + prior_loss: float + global_rmse: float + per_scan_rmse: dict[tuple[int, int], float] + per_scan_data_loss: dict[tuple[int, int], float] = field(default_factory=dict) + objective_kind: str = "direct_k_phase" + scan_data_loss: float = 0.0 + ensemble_data_loss: float = 0.0 + + +@dataclass(frozen=True) +class TorsionObjectiveTarget: + label: str + center_bond: tuple[int, int] + qm_rel: np.ndarray + constant_rel: np.ndarray + cos_basis: np.ndarray + sin_basis: np.ndarray + weight: float + source_path: str + + +@dataclass(frozen=True) +class TorsionGlobalProblem: + stage0_parameter_set: CorrectionParameterSet + center_bonds: tuple[tuple[int, int], ...] + scan_map: dict[tuple[int, int], TorsionScanData] + term_paths: tuple[tuple[int, int], ...] + block_slices: dict[tuple[int, int], tuple[int, int]] + k_orig: np.ndarray + phase_orig: np.ndarray + period_orig: np.ndarray + scales: np.ndarray + qm_rel_map: dict[tuple[int, int], np.ndarray] + centered_basis_map: dict[tuple[int, int], np.ndarray] + centered_cos_basis_map: dict[tuple[int, int], np.ndarray] = field(default_factory=dict) + centered_sin_basis_map: dict[tuple[int, int], np.ndarray] = field(default_factory=dict) + constant_rel_map: dict[tuple[int, int], np.ndarray] = field(default_factory=dict) + grouped: bool = False + reference_parameter_set: CorrectionParameterSet | None = None + prior_weights: np.ndarray | None = None + shared_groups_map: dict[tuple[int, int], tuple[TorsionSharedGroupSpec, ...]] = field(default_factory=dict) + prior_weight: float = 1.0 + global_max_iter: int = 50 + extra_targets: tuple[TorsionObjectiveTarget, ...] = () + + +@dataclass(frozen=True) +class TorsionEnsembleResult: + frames_by_center: dict[tuple[int, int], tuple[Any, ...]] = field(default_factory=dict) + energies_by_center: dict[tuple[int, int], np.ndarray] = field(default_factory=dict) + xyz_paths: dict[tuple[int, int], str] = field(default_factory=dict) + warnings: tuple[str, ...] = () + + +@dataclass +class TorsionSharedGroupReport: + label: str + atom_types: tuple[str, str, str, str] + improper: bool + instances: list[tuple[int, int, int, int]] + original_terms: list[FourierTerm] + fitted_terms: list[FourierTerm] + active_slots: tuple[str, ...] = () + frozen_non_template_slots: tuple[str, ...] = () + effective_rank: int = 0 + dropped_singular_directions: int = 0 + diagnostic_flags: tuple[str, ...] = () + + +@dataclass +class TorsionFitTerms: + original_terms: list[list[FourierTerm]] + fitted_terms: list[list[FourierTerm]] + delta_kphi: np.ndarray + shared_groups: list[TorsionSharedGroupReport] = field(default_factory=list) + + +@dataclass +class TorsionFitCurves: + angles_deg: np.ndarray + qm_rel: np.ndarray | None = None + mm_orig_rel: np.ndarray | None = None + mm_stage0_rel: np.ndarray | None = None + mm_stage1_rel: np.ndarray | None = None + mm_stage2_rel: np.ndarray | None = None + mm_zeroed_rel: np.ndarray | None = None + + +@dataclass +class TorsionFitMetrics: + residual_before: np.ndarray + residual_after: np.ndarray | None + rmse: float + mae: float + max_abs_error: float + + +@dataclass +class TorsionFitAbsoluteTable: + qm_kcal: np.ndarray + orig_mm_total: np.ndarray + torsion_fit: np.ndarray + mm_refit_total: np.ndarray + offset_k: float + residual_after_abs: np.ndarray + + +def _clone_fourier_blocks(terms: list[list[FourierTerm]]) -> list[list[FourierTerm]]: + return [ + [FourierTerm(term.kPhi, term.period, term.phase) for term in term_block] + for term_block in terms + ] + + +def _copy_array(values: np.ndarray) -> np.ndarray: + return np.asarray(values, dtype=float).copy() + + +def _copy_optional_array(values: np.ndarray | None) -> np.ndarray | None: + return None if values is None else _copy_array(values) + + +def _copy_curves(curves: TorsionFitCurves, *, mm_stage2_rel: np.ndarray | None = None) -> TorsionFitCurves: + return TorsionFitCurves( + angles_deg=_copy_array(curves.angles_deg), + qm_rel=_copy_optional_array(curves.qm_rel), + mm_orig_rel=_copy_optional_array(curves.mm_orig_rel), + mm_stage0_rel=_copy_optional_array(curves.mm_stage0_rel), + mm_stage1_rel=_copy_optional_array(curves.mm_stage1_rel), + mm_stage2_rel=_copy_optional_array(curves.mm_stage2_rel if mm_stage2_rel is None else mm_stage2_rel), + mm_zeroed_rel=_copy_optional_array(curves.mm_zeroed_rel), + ) + + +def _aligned_delta_kphi( + original_terms: list[list[FourierTerm]], + fitted_terms: list[list[FourierTerm]], +) -> np.ndarray: + delta_values: list[float] = [] + for original_block, fitted_block in zip(original_terms, fitted_terms): + original_by_slot = { + (float(term.period), float(term.phase)): float(term.kPhi) + for term in original_block + } + for fitted_term in fitted_block: + slot = (float(fitted_term.period), float(fitted_term.phase)) + baseline = original_by_slot.get(slot, 0.0) + delta_values.append(float(fitted_term.kPhi) - baseline) + return np.asarray(delta_values, dtype=float) + + +@dataclass +class TorsionFitReport: + center_bond: tuple[int, int] + target_dihedrals: list[Dihedral] + representative_dihedral: tuple[int, int, int, int] + scan_source_path: str + terms: TorsionFitTerms + curves: TorsionFitCurves + metrics: TorsionFitMetrics + absolute: TorsionFitAbsoluteTable | None = None + + def with_stage2_result( + self, + fitted_terms: list[list[FourierTerm]], + mm_stage2_rel: np.ndarray, + ) -> "TorsionFitReport": + fitted_blocks = _clone_fourier_blocks(fitted_terms) + stage2_rel = np.asarray(mm_stage2_rel, dtype=float).copy() + qm_rel = np.asarray(self.curves.qm_rel, dtype=float) + residual_after = qm_rel - stage2_rel + rmse = float(np.sqrt(np.mean(residual_after**2))) if residual_after.size else 0.0 + curves = _copy_curves(self.curves, mm_stage2_rel=stage2_rel) + terms = TorsionFitTerms( + original_terms=_clone_fourier_blocks(self.terms.original_terms), + fitted_terms=fitted_blocks, + delta_kphi=_aligned_delta_kphi(self.terms.original_terms, fitted_blocks), + shared_groups=deepcopy(self.terms.shared_groups), + ) + metrics = TorsionFitMetrics( + residual_before=np.asarray(self.metrics.residual_before, dtype=float).copy(), + residual_after=residual_after.copy(), + rmse=rmse, + mae=float(np.mean(np.abs(residual_after))) if residual_after.size else 0.0, + max_abs_error=float(np.max(np.abs(residual_after))) if residual_after.size else 0.0, + ) + return TorsionFitReport( + center_bond=self.center_bond, + target_dihedrals=deepcopy(self.target_dihedrals), + representative_dihedral=self.representative_dihedral, + scan_source_path=self.scan_source_path, + terms=terms, + curves=curves, + metrics=metrics, + absolute=deepcopy(self.absolute), + ) + + +@dataclass +class TorsionRefineCycle: + cycle: int + total_loss_before: float + total_loss_after: float + global_rmse_before: float + global_rmse_after: float + accepted_blocks: int + rejected_blocks: int + per_scan_rmse_before: dict[tuple[int, int], float] + per_scan_rmse_after: dict[tuple[int, int], float] + data_loss_before: float = 0.0 + data_loss_after: float = 0.0 + diagnostics: dict[str, Any] = field(default_factory=dict) + + +@dataclass +class TorsionWorkflowResult: + stage1_parameter_set: CorrectionParameterSet | None + final_parameter_set: CorrectionParameterSet + refine_cycles: list[TorsionRefineCycle] = field(default_factory=list) + scan_xyz: dict[tuple[int, int], str] = field(default_factory=dict) + center_bonds: list[tuple[int, int]] = field(default_factory=list) + fit_reports: list[TorsionFitReport] = field(default_factory=list) + warnings: list[str] = field(default_factory=list) + stage1_diagnostics: dict[str, Any] = field(default_factory=dict) + stage2_diagnostics: dict[str, Any] = field(default_factory=dict) + ensemble_xyz: dict[tuple[int, int], str] = field(default_factory=dict) diff --git a/maple/function/dispatcher/parmfit/utils/TorsionFit/report.py b/maple/function/dispatcher/parmfit/utils/TorsionFit/report.py new file mode 100644 index 00000000..e2f7af94 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/TorsionFit/report.py @@ -0,0 +1,291 @@ +"""Usage: format torsion fitting reports and stage summaries.""" + +from __future__ import annotations + +from math import degrees + +import numpy as np + +from .records import TorsionFitReport, TorsionRefineCycle +from .config import TorsionFitParams + + +def format_torsion_fit_report(report: TorsionFitReport) -> list[str]: + terms = report.terms + curves = report.curves + metrics = report.metrics + absolute = report.absolute + lines = [ + "\n", + "=" * 92 + "\n", + "Parmfit Torsion Scan Fit".center(92) + "\n", + "=" * 92 + "\n", + f"Center bond: {report.center_bond}\n", + f"Representative dihedral: {report.representative_dihedral}\n", + f"Scan xyz: {report.scan_source_path}\n", + f"Target proper count: {len(report.target_dihedrals)}\n", + "\n", + "Target proper order:\n", + ] + + for index, dihedral in enumerate(report.target_dihedrals, start=1): + lines.append(f" {index:>2d}. atoms={dihedral.atoms} types={dihedral.atom_types}\n") + + if terms.shared_groups: + lines.append("\nUnique dihedral groups:\n") + for index, group in enumerate(terms.shared_groups, start=1): + lines.append( + f" {index:>2d}. {group.label} terms={len(group.fitted_terms)} shared_instances={len(group.instances)}\n" + ) + instances = ", ".join(str(instance) for instance in group.instances) + lines.append(f" instances: {instances}\n") + if "[methyl-split outer=" in group.label: + lines.append(" sharing_override: methyl-like split applied\n") + slot_periods = tuple(f"k{int(round(float(term.period)))}" for term in group.fitted_terms) + if slot_periods: + lines.append(f" slot_periods: {', '.join(slot_periods)}\n") + final_nonzero_slots = tuple( + f"k{int(round(float(term.period)))}" + for term in group.fitted_terms + if abs(float(term.kPhi)) > 1.0e-8 + ) + if final_nonzero_slots: + lines.append(f" final_nonzero_slots: {', '.join(final_nonzero_slots)}\n") + frozen_non_template_slots = getattr(group, "frozen_non_template_slots", ()) + if frozen_non_template_slots: + lines.append(f" frozen_non_template: {', '.join(frozen_non_template_slots)}\n") + lines.append( + " " + f"effective_rank: {getattr(group, 'effective_rank', 0)} " + f"dropped_singular_directions: {getattr(group, 'dropped_singular_directions', 0)}\n" + ) + diagnostic_flags = getattr(group, "diagnostic_flags", ()) + if diagnostic_flags: + lines.append(f" diagnostics: {', '.join(diagnostic_flags)}\n") + for term_index, (old_term, new_term) in enumerate(zip(group.original_terms, group.fitted_terms), start=1): + lines.append( + " " + f"{term_index:>2d}: " + f"kPhi {old_term.kPhi:.6f} -> {new_term.kPhi:.6f} " + f"n={new_term.period:.3f} phase={degrees(new_term.phase):.3f}\n" + ) + else: + lines.append("\nStage-1 delta initializer:\n") + delta_str = ", ".join(f"{value:.6f}" for value in terms.delta_kphi) + lines.append(f" group={tuple(range(1, len(report.target_dihedrals) + 1))} delta_kPhi=[{delta_str}]\n") + + lines.append("\nStage-1 fitted kPhi per proper:\n") + for index, (old_terms, new_terms) in enumerate(zip(terms.original_terms, terms.fitted_terms), start=1): + for term_index, (old_term, new_term) in enumerate(zip(old_terms, new_terms), start=1): + lines.append( + " " + f"{index:>2d}.{term_index}: " + f"kPhi {old_term.kPhi:.6f} -> {new_term.kPhi:.6f} " + f"n={new_term.period:.3f} phase={degrees(new_term.phase):.3f}\n" + ) + + if absolute is not None: + lines.extend( + [ + "\n", + "Absolute point table:\n", + " angle_deg QM_abs orig_MM_total torsion_delta MM_refit_total offset_K residual_after_abs\n", + ] + ) + for angle_deg, qm_kcal, orig_mm_total, torsion_fit, mm_refit_total, residual_after_abs in zip( + curves.angles_deg, + absolute.qm_kcal, + absolute.orig_mm_total, + absolute.torsion_fit, + absolute.mm_refit_total, + absolute.residual_after_abs, + ): + lines.append( + f"{float(angle_deg):10.4f} " + f"{float(qm_kcal):10.6f} " + f"{float(orig_mm_total):13.6f} " + f"{float(torsion_fit):13.6f} " + f"{float(mm_refit_total):14.6f} " + f"{float(absolute.offset_k):11.6f} " + f"{float(residual_after_abs):18.6f}\n" + ) + elif ( + curves.qm_rel is not None + and curves.mm_orig_rel is not None + and curves.mm_stage0_rel is not None + and curves.mm_stage1_rel is not None + ): + lines.extend( + [ + "\n", + "Relative scan point table:\n", + " angle_deg QM_ref MM_orig MM_stage0 MM_stage1 MM_stage2\n", + ] + ) + mm_stage2 = curves.mm_stage2_rel + if mm_stage2 is None: + mm_stage2 = np.full_like(np.asarray(curves.mm_stage1_rel, dtype=float), np.nan, dtype=float) + for angle_deg, qm_rel, mm_orig_rel, mm_stage0_rel, mm_stage1_rel, mm_stage2_rel in zip( + curves.angles_deg, + curves.qm_rel, + curves.mm_orig_rel, + curves.mm_stage0_rel, + curves.mm_stage1_rel, + mm_stage2, + ): + stage2_text = "NA" if np.isnan(float(mm_stage2_rel)) else f"{float(mm_stage2_rel):11.6f}" + lines.append( + f"{float(angle_deg):10.4f} " + f"{float(qm_rel):10.6f} " + f"{float(mm_orig_rel):11.6f} " + f"{float(mm_stage0_rel):11.6f} " + f"{float(mm_stage1_rel):11.6f} " + f"{stage2_text}\n" + ) + + lines.append("\n") + if absolute is not None: + before_sse = float(np.sum(np.asarray(metrics.residual_before, dtype=float) ** 2)) + after_sse = float(np.sum(np.asarray(absolute.residual_after_abs, dtype=float) ** 2)) + lines.append(f"Absolute objective (offset SSE): {before_sse:.6f} -> {after_sse:.6f}\n") + lines.append(f"Absolute RMSE: {metrics.rmse:.6f}\n") + lines.append(f"MAE: {metrics.mae:.6f}\n") + lines.append(f"MaxAbsError: {metrics.max_abs_error:.6f}\n") + else: + lines.extend( + [ + f"Local initializer RMSE: {metrics.rmse:.6f}\n", + f"MAE: {metrics.mae:.6f}\n", + f"MaxAbsError: {metrics.max_abs_error:.6f}\n", + ] + ) + return lines + + +def format_torsion_final_point_table(report: TorsionFitReport) -> list[str]: + curves = report.curves + metrics = report.metrics + if ( + curves.qm_rel is None + or curves.mm_orig_rel is None + or curves.mm_stage0_rel is None + or curves.mm_stage1_rel is None + or curves.mm_stage2_rel is None + ): + return [] + lines = [ + "\n", + "=" * 92 + "\n", + "Parmfit Torsion Stage-2 Final Fit".center(92) + "\n", + "=" * 92 + "\n", + f"Center bond: {report.center_bond}\n", + f"Representative dihedral: {report.representative_dihedral}\n", + f"Scan xyz: {report.scan_source_path}\n", + "\n", + "Relative scan point table:\n", + " angle_deg QM_ref MM_orig MM_stage0 MM_stage1 MM_stage2\n", + ] + for angle_deg, qm_rel, mm_orig_rel, mm_stage0_rel, mm_stage1_rel, mm_stage2_rel in zip( + curves.angles_deg, + curves.qm_rel, + curves.mm_orig_rel, + curves.mm_stage0_rel, + curves.mm_stage1_rel, + curves.mm_stage2_rel, + ): + lines.append( + f"{float(angle_deg):10.4f} " + f"{float(qm_rel):10.6f} " + f"{float(mm_orig_rel):11.6f} " + f"{float(mm_stage0_rel):11.6f} " + f"{float(mm_stage1_rel):11.6f} " + f"{float(mm_stage2_rel):11.6f}\n" + ) + lines.extend( + [ + "\n", + f"Final refined RMSE: {metrics.rmse:.6f}\n", + f"MAE: {metrics.mae:.6f}\n", + f"MaxAbsError: {metrics.max_abs_error:.6f}\n", + ] + ) + return lines + + +def format_torsion_stage1_lines( + params: TorsionFitParams, + warnings: list[str], + *, + has_center_bonds: bool = True, +) -> list[str]: + lines = ["\n"] + if not params.enabled: + lines.append("torsion state: disabled by parmfit(torsionfit=false)\n") + return lines + if warnings: + lines.append("warnings:\n") + for warning in warnings: + lines.append(f" - {warning}\n") + if not has_center_bonds: + lines.append("torsion state: no eligible center bonds were selected\n") + return lines + + +def format_torsion_stage2_lines( + params: TorsionFitParams, + refine_reports: list[TorsionRefineCycle], + *, + has_center_bonds: bool = True, +) -> list[str]: + lines = ["\n"] + if not params.enabled: + lines.append("refine state: disabled because torsion fitting is disabled\n") + return lines + if params.refine_rounds <= 0: + lines.append("refine state: not requested\n") + return lines + if not has_center_bonds: + lines.append("refine state: no eligible center bonds were selected in stage 1\n") + return lines + if not refine_reports: + lines.append("refine state: no fast cycles were executed\n") + else: + selected_cycles: list[TorsionRefineCycle] = [] + for cycle in refine_reports: + if cycle.cycle == 1 or cycle.cycle == len(refine_reports) or (cycle.cycle - 1) % 20 == 0: + selected_cycles.append(cycle) + best_round = max(int(cycle.diagnostics.get("best_round", 0)) for cycle in refine_reports) + if best_round > 0: + for cycle in refine_reports: + if cycle.cycle == best_round and cycle not in selected_cycles: + selected_cycles.append(cycle) + selected_cycles.sort(key=lambda cycle: cycle.cycle) + for cycle in selected_cycles: + lines.extend(format_torsion_refine_cycle(cycle)) + return lines + + +def format_torsion_refine_cycle(report: TorsionRefineCycle) -> list[str]: + diagnostics = report.diagnostics if isinstance(report.diagnostics, dict) else {} + status = str(diagnostics.get("status", "cycle")) + headline = ( + f"\nfast cycle {report.cycle}: status={status} " + f"total_loss {report.total_loss_before:.6f} -> {report.total_loss_after:.6f} " + f"data_loss {report.data_loss_before:.6f} -> {report.data_loss_after:.6f} " + f"global weighted energy RMSE {report.global_rmse_before:.6f} -> {report.global_rmse_after:.6f}" + ) + lines = [headline + "\n"] + lines.append(" per-scan RMSE:\n") + for center_bond in report.per_scan_rmse_before: + lines.append( + f" {center_bond}: {report.per_scan_rmse_before[center_bond]:.6f} -> " + f"{report.per_scan_rmse_after[center_bond]:.6f}\n" + ) + if diagnostics: + lines.append( + " loss parts: " + f"scan={float(diagnostics.get('scan_loss_after', 0.0)):.6f} " + f"ensemble={float(diagnostics.get('ensemble_loss_after', 0.0)):.6f} " + f"prior={float(diagnostics.get('prior_loss_after', 0.0)):.6f}\n" + ) + return lines diff --git a/maple/function/dispatcher/parmfit/utils/TorsionFit/scanio.py b/maple/function/dispatcher/parmfit/utils/TorsionFit/scanio.py new file mode 100644 index 00000000..2452edab --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/TorsionFit/scanio.py @@ -0,0 +1,70 @@ +"""Usage: read torsion scan xyz files into scan data objects.""" + +from __future__ import annotations + +import numpy as np +from ase import Atoms + +from .records import TorsionScanData + + +HARTREE_TO_KCAL_MOL = 627.509474 + + +def _parse_scan_comment(comment: str) -> tuple[float, float]: + coords = comment.split("[", 1)[1].split("]", 1)[0] + angle_deg = float(coords.split(",", 1)[0].strip()) + energy_hartree = float(comment.split("Energy =", 1)[1].split()[0]) + return angle_deg, energy_hartree + + +def _relative_to_reference(values: np.ndarray, ref_idx: int) -> np.ndarray: + values = np.asarray(values, dtype=float) + return values - values[ref_idx] + + +def read_scan_xyz(path: str) -> TorsionScanData: + angles_deg: list[float] = [] + qm_hartree: list[float] = [] + qm_kcal: list[float] = [] + frames: list[Atoms] = [] + + with open(path, "r", encoding="utf-8", errors="replace") as handle: + while True: + natoms_line = handle.readline() + if natoms_line == "": + break + if not natoms_line.strip(): + continue + + natoms = int(natoms_line.strip()) + angle_deg, energy_hartree = _parse_scan_comment(handle.readline()) + + symbols: list[str] = [] + positions: list[tuple[float, float, float]] = [] + for _ in range(natoms): + parts = handle.readline().split() + symbols.append(parts[0]) + positions.append((float(parts[1]), float(parts[2]), float(parts[3]))) + + angles_deg.append(angle_deg) + qm_hartree.append(energy_hartree) + qm_kcal.append(energy_hartree * HARTREE_TO_KCAL_MOL) + frames.append(Atoms(symbols=symbols, positions=positions)) + + if not frames: + raise ValueError(f"No scan points were read from {path}") + + angles_array = np.asarray(angles_deg, dtype=float) + qm_hartree_array = np.asarray(qm_hartree, dtype=float) + qm_kcal_array = np.asarray(qm_kcal, dtype=float) + ref_idx = int(np.argmin(qm_kcal_array)) + return TorsionScanData( + angles_deg=angles_array, + qm_hartree=qm_hartree_array, + qm_kcal=qm_kcal_array, + frames=frames, + source_path=str(path), + ref_idx=ref_idx, + qm_rel=_relative_to_reference(qm_kcal_array, ref_idx), + ) diff --git a/maple/function/dispatcher/parmfit/utils/TorsionFit/spectral.py b/maple/function/dispatcher/parmfit/utils/TorsionFit/spectral.py new file mode 100644 index 00000000..ca7436b7 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/TorsionFit/spectral.py @@ -0,0 +1,135 @@ +"""Usage: select spectral torsion candidates for shared-group Stage1 refits.""" + +from __future__ import annotations + +from dataclasses import dataclass + +import numpy as np + +from .config import TORSIONFIT_CANONICAL_PERIODS + +DEFAULT_SPECTRAL_PERIODS = TORSIONFIT_CANONICAL_PERIODS +_AMPLITUDE_FLOOR = 1.0e-8 + + +def _wrap_signed_pi(angle: float) -> float: + value = ((float(angle) + np.pi) % (2.0 * np.pi)) - np.pi + return float(np.pi) if np.isclose(abs(value), np.pi, atol=1.0e-12) else float(value) + + +@dataclass(frozen=True) +class SpectralPeak: + period: int + amplitude: float + phase: float + + +@dataclass(frozen=True) +class SharedGroupResponse: + period: int + coherence: float + phase_shift: float + + +@dataclass(frozen=True) +class SharedGroupSpectralSlot: + label: str + period: int + phase_seed: float + coherence: float + amplitude: float + score: float + + +def dominant_spectral_peaks( + phi_values: np.ndarray, + target_rel: np.ndarray, + *, + ref_idx: int, + allowed_periods: tuple[int, ...] = DEFAULT_SPECTRAL_PERIODS, + amplitude_floor: float = _AMPLITUDE_FLOOR, +) -> tuple[SpectralPeak, ...]: + """Fit Fourier columns for allowed AMBER periods and rank by amplitude.""" + phi = np.asarray(phi_values, dtype=float).reshape(-1) + target = np.asarray(target_rel, dtype=float).reshape(-1) + if phi.shape != target.shape: + raise ValueError("phi_values and target_rel must have the same shape.") + if phi.size == 0: + return () + ref = int(ref_idx) + if ref < 0 or ref >= phi.size: + raise ValueError("ref_idx is outside the profile.") + + peaks: list[SpectralPeak] = [] + for period in allowed_periods: + n = int(period) + if n <= 0: + continue + cos_col = np.cos(float(n) * phi) - np.cos(float(n) * phi[ref]) + sin_col = np.sin(float(n) * phi) - np.sin(float(n) * phi[ref]) + matrix = np.column_stack((cos_col, sin_col)) + coefficients, *_ = np.linalg.lstsq(matrix, target, rcond=None) + cos_coeff, sin_coeff = (float(coefficients[0]), float(coefficients[1])) + amplitude = float(np.hypot(cos_coeff, sin_coeff)) + if amplitude <= float(amplitude_floor): + continue + peaks.append( + SpectralPeak( + period=n, + amplitude=amplitude, + phase=_wrap_signed_pi(float(np.arctan2(sin_coeff, cos_coeff))), + ) + ) + return tuple(sorted(peaks, key=lambda peak: peak.amplitude, reverse=True)) + + +def shared_group_response( + path_phi_values: np.ndarray, + representative_phi_values: np.ndarray, + *, + period: int, +) -> SharedGroupResponse: + path_phi = np.asarray(path_phi_values, dtype=float) + rep_phi = np.asarray(representative_phi_values, dtype=float).reshape(-1) + if path_phi.ndim == 1: + path_phi = path_phi.reshape((-1, 1)) + if path_phi.shape[0] != rep_phi.size: + raise ValueError("path_phi_values must have one row per representative phi value.") + if path_phi.size == 0: + return SharedGroupResponse(period=int(period), coherence=0.0, phase_shift=0.0) + + n = int(period) + values = np.exp(1j * float(n) * (path_phi - rep_phi[:, np.newaxis])) + response = np.mean(values) + return SharedGroupResponse( + period=n, + coherence=float(abs(response)), + phase_shift=_wrap_signed_pi(float(np.angle(response))), + ) + + +def rank_shared_group_spectral_slots( + *, + label: str, + representative_phi_values: np.ndarray, + path_phi_values: np.ndarray, + peaks: tuple[SpectralPeak, ...], + min_coherence: float = 0.15, +) -> tuple[SharedGroupSpectralSlot, ...]: + slots: list[SharedGroupSpectralSlot] = [] + for peak in peaks: + response = shared_group_response(path_phi_values, representative_phi_values, period=peak.period) + if response.coherence < float(min_coherence): + continue + phase_seed = _wrap_signed_pi(float(peak.phase) + float(response.phase_shift)) + slots.append( + SharedGroupSpectralSlot( + label=str(label), + period=int(peak.period), + phase_seed=phase_seed, + coherence=float(response.coherence), + amplitude=float(peak.amplitude), + score=float(peak.amplitude) * float(response.coherence), + ) + ) + return tuple(sorted(slots, key=lambda slot: slot.score, reverse=True)) diff --git a/maple/function/dispatcher/parmfit/utils/TorsionFit/stage1.py b/maple/function/dispatcher/parmfit/utils/TorsionFit/stage1.py new file mode 100644 index 00000000..0cf70f0b --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/TorsionFit/stage1.py @@ -0,0 +1,869 @@ +"""Usage: solve problem Stage1 torsion fits and assemble problem fit reports.""" + +from __future__ import annotations + +from copy import deepcopy +from dataclasses import dataclass, field + +import numpy as np + +from ..mechanics import build_mm_topology_cache, dihedral_radians, evaluate_mm_energy +from ..readparm import CorrectionParameterSet, FourierTerm +from .config import TORSIONFIT_CANONICAL_PERIODS, TorsionFitParams +from .spectral import DEFAULT_SPECTRAL_PERIODS, dominant_spectral_peaks, rank_shared_group_spectral_slots +from .topology import _clone_terms +from .records import ( + TorsionFitCurves, + TorsionFitMetrics, + TorsionFitReport, + TorsionFitTerms, + TorsionLocalProblem, + TorsionScanData, + TorsionSharedGroupReport, +) +from .basis import ( + _build_group_spec, + _group_slot_coefficient_basis, + _group_slot_initial_values, + _normalize_phase_signed, + _profile_fit_scale, + _scan_energy_weights, + _profile_loss_metrics, +) + + +_STAGE1_LLS_PRIOR_WEIGHT = 0.01 +_FITTED_TERM_MAX_K = 3.0 +_METHYL_LIKE_H_TYPES = {"hc", "h1", "h2", "h3"} +_STAGE1_SPECTRAL_COHERENCE_FLOOR = 0.15 +_STAGE1_CANONICAL_PERIODS = TORSIONFIT_CANONICAL_PERIODS + + +def _project_coefficients_to_k_caps( + cos_coeff: np.ndarray, + sin_coeff: np.ndarray, + k_caps: np.ndarray, +) -> tuple[np.ndarray, np.ndarray, int]: + cos_out = np.asarray(cos_coeff, dtype=float).reshape(-1).copy() + sin_out = np.asarray(sin_coeff, dtype=float).reshape(-1).copy() + caps = np.asarray(k_caps, dtype=float).reshape(-1) + if cos_out.size != sin_out.size or cos_out.size != caps.size: + raise ValueError("Coefficient and k-cap vectors must have matching sizes.") + k_values = np.sqrt(cos_out * cos_out + sin_out * sin_out) + over_cap = np.isfinite(caps) & (k_values > caps) + if np.any(over_cap): + scale = np.ones_like(k_values) + scale[over_cap] = caps[over_cap] / k_values[over_cap] + cos_out *= scale + sin_out *= scale + return cos_out, sin_out, int(np.count_nonzero(over_cap)) + + +@dataclass +class _LocalStage1Solution: + k_values: np.ndarray + phase_values: np.ndarray + cos_coeff: np.ndarray + sin_coeff: np.ndarray + rank: int + dropped: int + min_relative_sv: float + retained_rows: np.ndarray + +@dataclass +class _LocalStage1SolveCache: + retained_rows: np.ndarray + row_weights: np.ndarray + profile_scale: float + weighted_basis: np.ndarray + weighted_residual: np.ndarray + weighted_cos_basis: np.ndarray | None = None + weighted_sin_basis: np.ndarray | None = None + solutions: dict[tuple[tuple[int, ...], tuple[int, ...]], _LocalStage1Solution] = field(default_factory=dict) + + +# ----------------------------------------------------------------------------- +# Stage2 coefficient layout and objective cache +# ----------------------------------------------------------------------------- + +def _local_project_coefficients_to_fitted_cap( + cos_coeff: np.ndarray, + sin_coeff: np.ndarray, + active_mask: np.ndarray, +) -> tuple[np.ndarray, np.ndarray, int]: + caps = np.full_like(np.asarray(cos_coeff, dtype=float), np.inf, dtype=float) + caps[np.asarray(active_mask, dtype=bool)] = _FITTED_TERM_MAX_K + return _project_coefficients_to_k_caps(cos_coeff, sin_coeff, caps) + +def _cap_k_value(k_value: float, cap: float = _FITTED_TERM_MAX_K) -> float: + value = float(k_value) + if abs(value) <= float(cap): + return value + return float(np.copysign(float(cap), value)) + +def _cap_fitted_fourier_term(term: FourierTerm) -> FourierTerm: + return FourierTerm( + kPhi=_cap_k_value(float(term.kPhi)), + period=float(term.period), + phase=float(term.phase), + ) + +def _cap_local_fitted_k_values(k_values: np.ndarray, active_mask: np.ndarray) -> tuple[np.ndarray, int]: + capped = np.asarray(k_values, dtype=float).reshape(-1).copy() + active = np.asarray(active_mask, dtype=bool).reshape(-1) + over_cap = active & (np.abs(capped) > _FITTED_TERM_MAX_K) + if not np.any(over_cap): + return capped, 0 + capped[over_cap] = np.sign(capped[over_cap]) * _FITTED_TERM_MAX_K + return capped, int(np.count_nonzero(over_cap)) + +def _template_slot_key(period: float, phase: float) -> int | None: + del phase + rounded = int(round(float(period))) + if rounded in _STAGE1_CANONICAL_PERIODS and abs(float(period) - float(rounded)) <= 1.0e-8: + return int(rounded) + return None + +def _format_slot_label(period: float, phase: float) -> str: + phase_deg = float(np.degrees(_normalize_phase_signed(float(phase)))) + phase_text = f"{phase_deg:.0f}" if np.isclose(phase_deg, round(phase_deg), atol=1.0e-6) else f"{phase_deg:.1f}" + return f"k{int(round(float(period)))} phase={phase_text}" + +def _group_active_slot_labels(group, active_mask: np.ndarray) -> list[str]: + return [ + _format_slot_label(slot_period, slot_phase) + for slot_index, slot_period, slot_phase in zip(group.slot_indices, group.slot_periods, group.slot_phases) + if bool(active_mask[slot_index]) + ] + +def _merge_template_and_frozen_terms( + original_terms: list[FourierTerm], + shared_term_map: dict[int, FourierTerm], +) -> list[FourierTerm]: + merged_terms: list[FourierTerm] = [] + seen_template_slots: set[int] = set() + for term in original_terms: + slot_key = _template_slot_key(term.period, term.phase) + if slot_key is None: + merged_terms.append(_cap_fitted_fourier_term(term)) + continue + if slot_key in shared_term_map and slot_key not in seen_template_slots: + shared_term = shared_term_map[slot_key] + merged_terms.append(_cap_fitted_fourier_term(shared_term)) + seen_template_slots.add(slot_key) + elif slot_key not in seen_template_slots: + merged_terms.append(_cap_fitted_fourier_term(term)) + seen_template_slots.add(slot_key) + for slot_key in sorted(shared_term_map): + if slot_key in seen_template_slots: + continue + shared_term = shared_term_map[slot_key] + merged_terms.append(_cap_fitted_fourier_term(shared_term)) + return merged_terms + +def _group_frozen_non_template_slot_labels(problem: TorsionLocalProblem, group) -> tuple[str, ...]: + labels: list[str] = [] + seen: set[str] = set() + for local_index in group.dihedral_indices: + for term in problem.target_dihedrals[local_index].terms: + if _template_slot_key(term.period, term.phase) is not None: + continue + label = _format_slot_label(term.period, term.phase) + if label in seen: + continue + seen.add(label) + labels.append(label) + return tuple(labels) + +def _local_phase_orig(problem: TorsionLocalProblem) -> np.ndarray: + if problem.phase_orig is not None: + return np.asarray(problem.phase_orig, dtype=float) + if problem.shared_groups: + return np.asarray([phase for group in problem.shared_groups for phase in group.slot_phases], dtype=float) + return np.zeros_like(np.asarray(problem.k_orig, dtype=float)) + +def _local_coefficient_basis(problem: TorsionLocalProblem) -> tuple[np.ndarray, np.ndarray]: + if problem.cos_basis is not None and problem.sin_basis is not None: + return np.asarray(problem.cos_basis, dtype=float), np.asarray(problem.sin_basis, dtype=float) + return np.asarray(problem.basis, dtype=float), np.zeros_like(np.asarray(problem.basis, dtype=float)) + +def _local_coefficients_from_k_phase(k_values: np.ndarray, phase_values: np.ndarray) -> tuple[np.ndarray, np.ndarray]: + k_array = np.asarray(k_values, dtype=float) + phase_array = np.asarray(phase_values, dtype=float) + return k_array * np.cos(phase_array), k_array * np.sin(phase_array) + +def _local_k_phase_from_coefficients( + cos_coeff: np.ndarray, + sin_coeff: np.ndarray, + phase_orig: np.ndarray, +) -> tuple[np.ndarray, np.ndarray]: + cos_values = np.asarray(cos_coeff, dtype=float) + sin_values = np.asarray(sin_coeff, dtype=float) + k_values = np.hypot(cos_values, sin_values) + phase_values = np.asarray(phase_orig, dtype=float).copy() + nonzero = k_values > 1.0e-12 + phase_values[nonzero] = np.asarray([_normalize_phase_signed(value) for value in np.arctan2(sin_values[nonzero], cos_values[nonzero])]) + k_values[~nonzero] = 0.0 + return k_values, phase_values + +def _local_torsion_profile( + problem: TorsionLocalProblem, + slot_values: np.ndarray, + phase_values: np.ndarray | None = None, +) -> np.ndarray: + k_values = np.asarray(slot_values, dtype=float) + if phase_values is None: + return np.asarray(problem.basis, dtype=float) @ k_values + cos_basis, sin_basis = _local_coefficient_basis(problem) + cos_coeff, sin_coeff = _local_coefficients_from_k_phase(k_values, np.asarray(phase_values, dtype=float)) + return (cos_basis @ cos_coeff) + (sin_basis @ sin_coeff) + +def _local_solution_residual( + problem: TorsionLocalProblem, + slot_values: np.ndarray, + phase_values: np.ndarray | None = None, +) -> np.ndarray: + return np.asarray(problem.fit_target_rel, dtype=float) - _local_torsion_profile(problem, slot_values, phase_values) + +def _local_solution_profile( + problem: TorsionLocalProblem, + slot_values: np.ndarray, + phase_values: np.ndarray | None = None, +) -> np.ndarray: + return np.asarray(problem.mm_base_rel, dtype=float) + _local_torsion_profile(problem, slot_values, phase_values) + +def _slot_has_spectral_source(group, slot_index: int) -> bool: + slot_source = str(group.slot_sources[group.slot_indices.index(int(slot_index))]) + return "spectral" in slot_source + +def _stage1_spectral_variable_mask(problem: TorsionLocalProblem, active_mask: np.ndarray) -> np.ndarray: + variable_mask = np.zeros_like(np.asarray(active_mask, dtype=bool), dtype=bool) + for group in problem.shared_groups: + for slot_index in group.slot_indices: + if bool(active_mask[slot_index]) and _slot_has_spectral_source(group, int(slot_index)): + variable_mask[slot_index] = True + return variable_mask + +def _relative_profile(scan_data: TorsionScanData, total_values: np.ndarray) -> np.ndarray: + totals = np.asarray(total_values, dtype=float) + return totals - totals[int(scan_data.ref_idx)] + +def _parameter_set_relative_profile( + scan_data: TorsionScanData, + parameter_set: CorrectionParameterSet, + *, + topology_cache=None, +) -> np.ndarray: + cache = topology_cache if topology_cache is not None else build_mm_topology_cache(parameter_set) + totals = np.asarray( + [evaluate_mm_energy(atoms, parameter_set, topology_cache=cache).total for atoms in scan_data.frames], + dtype=float, + ) + return _relative_profile(scan_data, totals) + +def _stage1_retained_rows(problem: TorsionLocalProblem, params: TorsionFitParams | None) -> tuple[np.ndarray, np.ndarray]: + retained = np.arange(len(problem.qm_rel), dtype=int) + if params is not None and params.stage1_weights: + weights = _scan_energy_weights(np.asarray(problem.qm_rel, dtype=float)) + else: + weights = np.ones(len(problem.qm_rel), dtype=float) + return retained, np.asarray(weights, dtype=float) + +def _build_local_stage1_solve_cache( + problem: TorsionLocalProblem, + params: TorsionFitParams | None, +) -> _LocalStage1SolveCache: + retained_rows, row_weights = _stage1_retained_rows(problem, params) + profile_scale = _profile_fit_scale(problem.qm_rel, problem.fit_target_rel) + sqrt_weights = np.sqrt(row_weights) + cos_basis, sin_basis = _local_coefficient_basis(problem) + return _LocalStage1SolveCache( + retained_rows=np.asarray(retained_rows, dtype=int), + row_weights=np.asarray(row_weights, dtype=float), + profile_scale=float(profile_scale), + weighted_basis=np.asarray(problem.basis[retained_rows], dtype=float) * sqrt_weights[:, None] / profile_scale, + weighted_residual=np.asarray(problem.fit_target_rel[retained_rows], dtype=float) * sqrt_weights / profile_scale, + weighted_cos_basis=np.asarray(cos_basis[retained_rows], dtype=float) * sqrt_weights[:, None] / profile_scale, + weighted_sin_basis=np.asarray(sin_basis[retained_rows], dtype=float) * sqrt_weights[:, None] / profile_scale, + ) + +def _solve_local_stage1_active_set_with_phases( + problem: TorsionLocalProblem, + active_mask: np.ndarray, + params: TorsionFitParams | None, + *, + solve_cache: _LocalStage1SolveCache | None = None, + variable_phase_mask: np.ndarray | None = None, +) -> _LocalStage1Solution: + # Stage-1 follows restrained LLS semantics: fixed-phase dihedral slots + # solve one k column. Explicit variable slots solve cos/sin coefficients. + active_indices = np.flatnonzero(np.asarray(active_mask, dtype=bool)) + variable_mask = ( + np.zeros_like(np.asarray(active_mask, dtype=bool), dtype=bool) + if variable_phase_mask is None + else np.asarray(variable_phase_mask, dtype=bool) + ) + if variable_mask.shape != np.asarray(active_mask, dtype=bool).shape: + raise ValueError("variable_phase_mask must match active_mask shape.") + variable_mask = variable_mask & np.asarray(active_mask, dtype=bool) + variable_indices = np.flatnonzero(variable_mask) + active_key = ( + tuple(int(index) for index in active_indices), + tuple(int(index) for index in variable_indices), + ) + if solve_cache is not None and active_key in solve_cache.solutions: + cached = solve_cache.solutions[active_key] + return _LocalStage1Solution( + k_values=cached.k_values.copy(), + phase_values=cached.phase_values.copy(), + cos_coeff=cached.cos_coeff.copy(), + sin_coeff=cached.sin_coeff.copy(), + rank=int(cached.rank), + dropped=int(cached.dropped), + min_relative_sv=float(cached.min_relative_sv), + retained_rows=cached.retained_rows.copy(), + ) + + phase_orig = _local_phase_orig(problem) + orig_cos, orig_sin = _local_coefficients_from_k_phase(problem.k_orig, phase_orig) + full_cos = np.zeros_like(orig_cos) + full_sin = np.zeros_like(orig_sin) + fixed_indices = np.asarray([index for index in active_indices if not bool(variable_mask[index])], dtype=int) + variable_indices = np.asarray([index for index in active_indices if bool(variable_mask[index])], dtype=int) + retained_rows, row_weights = ( + (solve_cache.retained_rows, solve_cache.row_weights) + if solve_cache is not None + else _stage1_retained_rows(problem, params) + ) + if active_indices.size == 0: + k_values, phase_values = _local_k_phase_from_coefficients(full_cos, full_sin, phase_orig) + empty_solution = _LocalStage1Solution( + k_values=k_values, + phase_values=phase_values, + cos_coeff=full_cos, + sin_coeff=full_sin, + rank=0, + dropped=0, + min_relative_sv=0.0, + retained_rows=np.asarray(retained_rows, dtype=int).copy(), + ) + if solve_cache is not None: + solve_cache.solutions[active_key] = empty_solution + return empty_solution + if solve_cache is None: + profile_scale = _profile_fit_scale(problem.qm_rel, problem.fit_target_rel) + cos_basis, sin_basis = _local_coefficient_basis(problem) + weighted_fixed_basis = np.asarray(problem.basis[retained_rows][:, fixed_indices], dtype=float) * np.sqrt(row_weights)[:, None] / profile_scale + weighted_variable_cos = np.asarray(cos_basis[retained_rows][:, variable_indices], dtype=float) * np.sqrt(row_weights)[:, None] / profile_scale + weighted_variable_sin = np.asarray(sin_basis[retained_rows][:, variable_indices], dtype=float) * np.sqrt(row_weights)[:, None] / profile_scale + weighted_residual = np.asarray(problem.fit_target_rel[retained_rows], dtype=float) * np.sqrt(row_weights) / profile_scale + else: + weighted_fixed_basis = np.asarray(solve_cache.weighted_basis[:, fixed_indices], dtype=float) + weighted_variable_cos = np.asarray(solve_cache.weighted_cos_basis[:, variable_indices], dtype=float) + weighted_variable_sin = np.asarray(solve_cache.weighted_sin_basis[:, variable_indices], dtype=float) + weighted_residual = solve_cache.weighted_residual + weighted_basis = np.hstack((weighted_fixed_basis, weighted_variable_cos, weighted_variable_sin)) + active_orig = np.concatenate((problem.k_orig[fixed_indices], orig_cos[variable_indices], orig_sin[variable_indices])) + active_scales = np.concatenate((problem.scales[fixed_indices], problem.scales[variable_indices], problem.scales[variable_indices])) + active_prior_weights = _STAGE1_LLS_PRIOR_WEIGHT * np.concatenate( + (problem.prior_weights[fixed_indices], problem.prior_weights[variable_indices], problem.prior_weights[variable_indices]) + ) + coefficient_solution, rank, dropped, min_retained_relative_sv = _solve_local_delta( + weighted_basis, + weighted_residual, + active_orig, + active_scales, + active_prior_weights, + prior_count=int(active_indices.size), + ) + n_fixed = fixed_indices.size + n_variable = variable_indices.size + fixed_k = coefficient_solution[:n_fixed] + variable_cos = coefficient_solution[n_fixed : n_fixed + n_variable] + variable_sin = coefficient_solution[n_fixed + n_variable :] + fixed_phase = phase_orig[fixed_indices].copy() + fixed_negative = fixed_k < 0.0 + if np.any(fixed_negative): + fixed_k = fixed_k.copy() + fixed_k[fixed_negative] = -fixed_k[fixed_negative] + fixed_phase[fixed_negative] = np.asarray( + [_normalize_phase_signed(value + np.pi) for value in fixed_phase[fixed_negative]], + dtype=float, + ) + full_cos[fixed_indices] = fixed_k * np.cos(fixed_phase) + full_sin[fixed_indices] = fixed_k * np.sin(fixed_phase) + full_cos[variable_indices] = variable_cos + full_sin[variable_indices] = variable_sin + full_cos, full_sin, _capped_count = _local_project_coefficients_to_fitted_cap(full_cos, full_sin, active_mask) + k_values, phase_values = _local_k_phase_from_coefficients(full_cos, full_sin, phase_orig) + solution = _LocalStage1Solution( + k_values=k_values, + phase_values=phase_values, + cos_coeff=full_cos, + sin_coeff=full_sin, + rank=int(rank), + dropped=int(dropped), + min_relative_sv=float(min_retained_relative_sv), + retained_rows=np.asarray(retained_rows, dtype=int).copy(), + ) + if solve_cache is not None: + solve_cache.solutions[active_key] = solution + return solution + +# ----------------------------------------------------------------------------- +# Stage1 problem least-squares fit +# ----------------------------------------------------------------------------- + +def _solve_local_delta( + basis: np.ndarray, + residual: np.ndarray, + k_orig: np.ndarray, + scales: np.ndarray, + prior_weights: np.ndarray, + *, + prior_count: int | None = None, +) -> tuple[np.ndarray, int, int, float]: + active_count = max(int(prior_count) if prior_count is not None else len(k_orig), 1) + reg = np.sqrt(prior_weights / active_count) / scales + augmented_lhs = np.vstack((basis, np.diag(reg))) + augmented_rhs = np.concatenate((residual, reg * k_orig)) + column_norms = np.linalg.norm(augmented_lhs, axis=0) + column_norms = np.where(column_norms > 0.0, column_norms, 1.0) + normalized_lhs = augmented_lhs / column_norms + try: + normalized_solution, _residuals, rank, singular_values = np.linalg.lstsq(normalized_lhs, augmented_rhs, rcond=None) + except np.linalg.LinAlgError: + normalized_solution = np.linalg.pinv(normalized_lhs) @ augmented_rhs + return normalized_solution / column_norms, int(len(normalized_solution)), 0, 1.0 + + if singular_values.size == 0: + return np.zeros_like(k_orig), 0, len(k_orig), 0.0 + + solution = normalized_solution / column_norms + min_relative_sv = float(singular_values[-1] / singular_values[0]) if singular_values[0] > 0.0 else 0.0 + return solution, int(rank), 0, min_relative_sv + +def _shared_group_terms_from_slots( + problem: TorsionLocalProblem, + slot_values: np.ndarray, + active_mask: np.ndarray, + phase_values: np.ndarray | None = None, +) -> tuple[list[list[FourierTerm]], dict[str, tuple[int, int]]]: + fitted_terms: list[list[FourierTerm]] = [[] for _ in problem.target_dihedrals] + diagnostics: dict[str, tuple[int, int]] = {} + phase_array = _local_phase_orig(problem) if phase_values is None else np.asarray(phase_values, dtype=float) + for group in problem.shared_groups: + shared_term_map = { + int(slot_period): FourierTerm( + kPhi=float(slot_values[slot_index]), + period=float(slot_period), + phase=float(phase_array[slot_index]), + ) + for slot_index, slot_period in zip(group.slot_indices, group.slot_periods) + if active_mask[slot_index] + } + for local_index in group.dihedral_indices: + original_terms = problem.target_dihedrals[local_index].terms + fitted_terms[local_index] = _merge_template_and_frozen_terms(original_terms, shared_term_map) + return fitted_terms, diagnostics + +def _rebuild_local_problem(problem: TorsionLocalProblem, shared_groups) -> TorsionLocalProblem: + cos_basis, sin_basis = _group_slot_coefficient_basis(problem.scan_data, problem.target_dihedrals, tuple(shared_groups)) + phase_orig = np.asarray([phase for group in shared_groups for phase in group.slot_phases], dtype=float) + basis = (cos_basis * np.cos(phase_orig)[np.newaxis, :]) + (sin_basis * np.sin(phase_orig)[np.newaxis, :]) + k_orig, scales, prior_weights = _group_slot_initial_values(problem.target_dihedrals, tuple(shared_groups)) + active_mask = np.ones(sum(len(group.slot_indices) for group in shared_groups), dtype=bool) + return TorsionLocalProblem( + center_bond=problem.center_bond, + scan_data=problem.scan_data, + target_dihedrals=problem.target_dihedrals, + representative_dihedral=problem.representative_dihedral, + basis=basis, + qm_rel=np.asarray(problem.qm_rel, dtype=float).copy(), + orig_mm_rel=np.asarray(problem.orig_mm_rel, dtype=float).copy(), + mm_zeroed_rel=np.asarray(problem.mm_base_rel, dtype=float).copy(), + residual=np.asarray(problem.fit_target_rel, dtype=float).copy(), + k_orig=k_orig, + scales=scales, + active_mask=active_mask, + prior_weights=prior_weights, + shared_groups=tuple(shared_groups), + phase_orig=phase_orig, + cos_basis=cos_basis, + sin_basis=sin_basis, + ) + +def _methyl_like_family_splits(group) -> tuple[tuple[int, tuple[int, ...]], ...] | None: + if len(group.dihedral_indices) != 6 or group.atom_types[2] != "c3" or group.atom_types[3] not in _METHYL_LIKE_H_TYPES: + return None + grouped_members: dict[int, list[tuple[int, int]]] = {} + hydrogens = {int(atoms[3]) for atoms in group.instances} + for local_index, atoms in zip(group.dihedral_indices, group.instances): + grouped_members.setdefault(int(atoms[0]), []).append((int(local_index), int(atoms[3]))) + if len(grouped_members) != 2 or len(hydrogens) != 3 or any({h for _, h in members} != hydrogens for members in grouped_members.values()): + return None + return tuple( + (outer_atom, tuple(local_index for local_index, _ in members)) + for outer_atom, members in sorted(grouped_members.items()) + ) + +def _dihedral_phi_matrix(scan_data: TorsionScanData, target_dihedrals, local_indices: tuple[int, ...]) -> np.ndarray: + matrix = np.zeros((len(scan_data.frames), len(local_indices)), dtype=float) + for frame_index, atoms in enumerate(scan_data.frames): + positions = atoms.get_positions() + for column_index, local_index in enumerate(local_indices): + matrix[frame_index, column_index] = dihedral_radians( + positions, + *target_dihedrals[int(local_index)].atoms, + ) + return matrix + +def _representative_phi_profile(problem: TorsionLocalProblem) -> np.ndarray: + values = np.zeros(len(problem.scan_data.frames), dtype=float) + for frame_index, atoms in enumerate(problem.scan_data.frames): + values[frame_index] = dihedral_radians(atoms.get_positions(), *problem.representative_dihedral) + return values + +def _spectral_slots_for_groups( + problem: TorsionLocalProblem, + groups, +) -> dict[str, tuple[object, ...]]: + representative_phi = _representative_phi_profile(problem) + peaks = dominant_spectral_peaks( + representative_phi, + problem.fit_target_rel, + ref_idx=int(problem.scan_data.ref_idx), + allowed_periods=DEFAULT_SPECTRAL_PERIODS, + ) + if not peaks: + return {} + + selected_by_label: dict[str, list[object]] = {group.label: [] for group in groups} + for group in groups: + path_phi = _dihedral_phi_matrix(problem.scan_data, problem.target_dihedrals, tuple(group.dihedral_indices)) + ranked_slots = rank_shared_group_spectral_slots( + label=group.label, + representative_phi_values=representative_phi, + path_phi_values=path_phi, + peaks=peaks, + min_coherence=_STAGE1_SPECTRAL_COHERENCE_FLOOR, + ) + group_periods = {int(round(float(period))) for period in group.slot_periods} + selected_by_label[group.label].extend( + slot for slot in ranked_slots if int(slot.period) in group_periods + ) + + return { + label: tuple(slots) + for label, slots in selected_by_label.items() + if slots + } + +def _rebuild_groups_with_spectral_slots(problem: TorsionLocalProblem, groups) -> tuple[tuple[object, ...], bool]: + spectral_by_label = _spectral_slots_for_groups(problem, groups) + if not spectral_by_label: + return tuple(groups), False + rebuilt_groups = [] + slot_offset = 0 + for group in groups: + members = [ + (local_index, problem.target_dihedrals[local_index]) + for local_index in group.dihedral_indices + ] + rebuilt_group, slot_offset = _build_group_spec( + group.atom_types, + members, + slot_offset, + label=group.label, + spectral_slots=spectral_by_label.get(group.label, ()), + ) + rebuilt_groups.append(rebuilt_group) + return tuple(rebuilt_groups), True + +def _solve_local_problem_stage1(problem: TorsionLocalProblem, params: TorsionFitParams | None = None): + initial_active_mask = np.ones_like(np.asarray(problem.active_mask, dtype=bool), dtype=bool) + final_active_mask = initial_active_mask.copy() + solve_cache = _build_local_stage1_solve_cache(problem, params) + initial_solution = _solve_local_stage1_active_set_with_phases( + problem, + initial_active_mask, + params, + solve_cache=solve_cache, + variable_phase_mask=_stage1_spectral_variable_mask(problem, initial_active_mask), + ) + if np.array_equal(initial_active_mask, final_active_mask): + final_solution = initial_solution + else: + final_solution = _solve_local_stage1_active_set_with_phases( + problem, + final_active_mask, + params, + solve_cache=solve_cache, + variable_phase_mask=_stage1_spectral_variable_mask(problem, final_active_mask), + ) + final_fitted_k = final_solution.k_values + final_rank = final_solution.rank + final_dropped = final_solution.dropped + final_sv = final_solution.min_relative_sv + retained_rows = final_solution.retained_rows + diagnostics: dict[str, dict[str, object]] = {} + profile_scale = _profile_fit_scale(problem.qm_rel, problem.fit_target_rel) + profile_weights = _scan_energy_weights(problem.qm_rel) + initial_metrics = _profile_loss_metrics( + problem.qm_rel, + _local_solution_profile(problem, initial_solution.k_values, initial_solution.phase_values), + profile_scale=profile_scale, + weights=profile_weights, + ) + final_metrics = _profile_loss_metrics( + problem.qm_rel, + _local_solution_profile(problem, final_fitted_k, final_solution.phase_values), + profile_scale=profile_scale, + weights=profile_weights, + ) + + for group in problem.shared_groups: + group_active_slots = _group_active_slot_labels(group, final_active_mask) + spectral_seed_count = sum(1 for source in group.slot_sources if "spectral" in str(source)) + existing_seed_count = sum(1 for source in group.slot_sources if "existing" in str(source)) + diagnostics[group.label] = { + "rank": int(final_rank), + "dropped": max(len(group.slot_indices) - len(group_active_slots), 0), + "active_slots": group_active_slots, + "scale": float(profile_scale), + "slot_universe": tuple(group_active_slots), + "existing_seed_count": int(existing_seed_count), + "spectral_seed_count": int(spectral_seed_count), + "default_seed_count": int(len(group.slot_indices) - existing_seed_count - spectral_seed_count), + "residual_score_before": float(initial_metrics["data_loss"]), + "residual_score_after": float(final_metrics["data_loss"]), + "diagnostic_flags": (), + } + + diagnostics["_stage1"] = { + "retained_rows": [int(index) for index in retained_rows], + "initial_rank": int(initial_solution.rank), + "initial_dropped": int(initial_solution.dropped), + "initial_min_relative_sv": float(initial_solution.min_relative_sv), + "final_rank": int(final_rank), + "final_dropped": int(final_dropped), + "final_min_relative_sv": float(final_sv), + "scale": float(profile_scale), + "phase_values": [float(value) for value in final_solution.phase_values], + "diagnostic_flags": (), + "report_debug": bool(getattr(params, "report_debug", False)), + } + delta = final_fitted_k - problem.k_orig + return delta, final_active_mask, diagnostics + +def local_fit_solver( + problem: TorsionLocalProblem, + params: TorsionFitParams | None = None, + *, + return_problem: bool = False, +): + replacement_groups = [] + slot_offset = 0 + applied_split = False + for group in problem.shared_groups: + family_splits = _methyl_like_family_splits(group) + if family_splits is None: + members = [ + (local_index, problem.target_dihedrals[local_index]) + for local_index in group.dihedral_indices + ] + rebuilt_group, slot_offset = _build_group_spec( + group.atom_types, + members, + slot_offset, + label=group.label, + ) + replacement_groups.append(rebuilt_group) + continue + applied_split = True + base_label = "-".join(group.atom_types) + for outer_atom, member_indices in family_splits: + members = [ + (local_index, problem.target_dihedrals[local_index]) + for local_index in member_indices + ] + rebuilt_group, slot_offset = _build_group_spec( + group.atom_types, + members, + slot_offset, + label=f"{base_label} [methyl-split outer={outer_atom}]", + ) + replacement_groups.append(rebuilt_group) + + spectral_groups, applied_spectral = _rebuild_groups_with_spectral_slots(problem, tuple(replacement_groups)) + current_problem = ( + _rebuild_local_problem(problem, spectral_groups) + if applied_split or applied_spectral + else problem + ) + current_delta, current_active_mask, current_diagnostics = _solve_local_problem_stage1(current_problem, params=params) + + if return_problem: + return current_problem, current_delta, current_active_mask, current_diagnostics + return current_delta, current_active_mask, current_diagnostics + +def _local_fitted_terms( + problem: TorsionLocalProblem, + delta_kphi: np.ndarray, + active_mask: np.ndarray, + phase_values: np.ndarray | None = None, +) -> list[list[FourierTerm]]: + fitted_vector = problem.k_orig + np.asarray(delta_kphi, dtype=float) + fitted_terms, _ = _shared_group_terms_from_slots(problem, fitted_vector, active_mask, phase_values) + return fitted_terms + +def _center_torsion_relative_profile( + scan_data: TorsionScanData, + target_dihedrals, + fitted_terms: list[list[FourierTerm]], +) -> np.ndarray: + torsion_total = np.zeros(len(scan_data.frames), dtype=float) + for frame_index, atoms in enumerate(scan_data.frames): + positions = atoms.get_positions() + for dihedral, terms in zip(target_dihedrals, fitted_terms): + if not terms: + continue + phi = dihedral_radians(positions, *dihedral.atoms) + for term in terms: + torsion_total[frame_index] += float(term.kPhi) * ( + 1.0 + np.cos(float(term.period) * phi - float(term.phase)) + ) + return torsion_total - torsion_total[int(scan_data.ref_idx)] + + +# ----------------------------------------------------------------------------- +# Report assembly +# ----------------------------------------------------------------------------- + +def _build_fit_report( + problem: TorsionLocalProblem, + delta_kphi: np.ndarray, + active_mask: np.ndarray, + diagnostics: dict[str, tuple[int, int]] | None = None, + topology_cache=None, + *, + original_parameter_set: CorrectionParameterSet | None = None, + stage0_parameter_set: CorrectionParameterSet | None = None, + mm_stage2_rel: np.ndarray | None = None, + mm_orig_rel_override: np.ndarray | None = None, + mm_stage0_rel_override: np.ndarray | None = None, +) -> TorsionFitReport: + diagnostics = diagnostics or {} + stage1_diagnostics = diagnostics.get("_stage1", {}) if isinstance(diagnostics, dict) else {} + phase_values_raw = stage1_diagnostics.get("phase_values") if isinstance(stage1_diagnostics, dict) else None + fitted_phase_values = ( + np.asarray(phase_values_raw, dtype=float) + if phase_values_raw is not None + else _local_phase_orig(problem) + ) + fitted_vector, capped_count = _cap_local_fitted_k_values( + problem.k_orig + np.asarray(delta_kphi, dtype=float), + active_mask, + ) + delta_kphi = fitted_vector - problem.k_orig + fitted_terms = _local_fitted_terms(problem, delta_kphi, active_mask, fitted_phase_values) + residual_before = _local_solution_residual(problem, problem.k_orig, _local_phase_orig(problem)).copy() + fitted_center_torsion_rel = _center_torsion_relative_profile( + problem.scan_data, + problem.target_dihedrals, + fitted_terms, + ) + mm_refit_rel = problem.mm_base_rel + fitted_center_torsion_rel + residual_after = problem.qm_rel - mm_refit_rel + rmse = float(np.sqrt(np.mean(residual_after**2))) if residual_after.size else 0.0 + mm_orig_rel = ( + np.asarray(mm_orig_rel_override, dtype=float) + if mm_orig_rel_override is not None + else + _parameter_set_relative_profile(problem.scan_data, original_parameter_set, topology_cache=build_mm_topology_cache(original_parameter_set)) + if original_parameter_set is not None + else problem.orig_mm_rel.copy() + ) + mm_stage0_rel = ( + np.asarray(mm_stage0_rel_override, dtype=float) + if mm_stage0_rel_override is not None + else + _parameter_set_relative_profile(problem.scan_data, stage0_parameter_set, topology_cache=build_mm_topology_cache(stage0_parameter_set)) + if stage0_parameter_set is not None + else problem.orig_mm_rel.copy() + ) + shared_groups = [] + original_phase_values = _local_phase_orig(problem) + for group in problem.shared_groups: + original_terms = [ + FourierTerm( + kPhi=float(problem.k_orig[slot_index]), + period=float(slot_period), + phase=float(original_phase_values[slot_index]), + ) + for slot_index, slot_period, is_existing in zip(group.slot_indices, group.slot_periods, group.existing_slot_mask) + if is_existing + ] + fitted_group_terms = [ + FourierTerm( + kPhi=_cap_k_value(float(fitted_vector[slot_index])), + period=float(slot_period), + phase=float(fitted_phase_values[slot_index]), + ) + for slot_index, slot_period in zip(group.slot_indices, group.slot_periods) + if active_mask[slot_index] + ] + group_diagnostics = diagnostics.get(group.label, {}) + if isinstance(group_diagnostics, tuple): + rank, dropped = group_diagnostics + diagnostic_flags = () + else: + rank = int(group_diagnostics.get("rank", len(fitted_group_terms))) + dropped = int(group_diagnostics.get("dropped", 0)) + diagnostic_flags = tuple(group_diagnostics.get("diagnostic_flags", ())) + if capped_count > 0 and "k_capped" not in diagnostic_flags: + diagnostic_flags = diagnostic_flags + ("k_capped",) + frozen_non_template_slots = _group_frozen_non_template_slot_labels(problem, group) + shared_groups.append( + TorsionSharedGroupReport( + label=group.label, + atom_types=group.atom_types, + improper=False, + instances=list(group.instances), + original_terms=original_terms, + fitted_terms=fitted_group_terms, + active_slots=tuple(f"k{int(term.period)}" for term in fitted_group_terms), + frozen_non_template_slots=frozen_non_template_slots, + effective_rank=rank, + dropped_singular_directions=dropped, + diagnostic_flags=diagnostic_flags, + ) + ) + return TorsionFitReport( + center_bond=problem.center_bond, + target_dihedrals=[deepcopy(dihedral) for dihedral in problem.target_dihedrals], + representative_dihedral=problem.representative_dihedral, + scan_source_path=problem.scan_data.source_path, + terms=TorsionFitTerms( + original_terms=_clone_terms(problem.target_dihedrals), + fitted_terms=fitted_terms, + delta_kphi=np.asarray(delta_kphi, dtype=float).copy(), + shared_groups=shared_groups, + ), + curves=TorsionFitCurves( + angles_deg=np.asarray(problem.scan_data.angles_deg, dtype=float).copy(), + qm_rel=problem.qm_rel.copy(), + mm_orig_rel=np.asarray(mm_orig_rel, dtype=float).copy(), + mm_stage0_rel=np.asarray(mm_stage0_rel, dtype=float).copy(), + mm_stage1_rel=np.asarray(mm_refit_rel, dtype=float).copy(), + mm_stage2_rel=None if mm_stage2_rel is None else np.asarray(mm_stage2_rel, dtype=float).copy(), + mm_zeroed_rel=problem.mm_base_rel.copy(), + ), + metrics=TorsionFitMetrics( + residual_before=residual_before, + residual_after=residual_after.copy(), + rmse=rmse, + mae=float(np.mean(np.abs(residual_after))), + max_abs_error=float(np.max(np.abs(residual_after))), + ), + ) diff --git a/maple/function/dispatcher/parmfit/utils/TorsionFit/stage2.py b/maple/function/dispatcher/parmfit/utils/TorsionFit/stage2.py new file mode 100644 index 00000000..6f80fbbe --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/TorsionFit/stage2.py @@ -0,0 +1,870 @@ +"""Usage: refine shared torsion scans with global Stage2 optimization.""" + +from __future__ import annotations + +from dataclasses import dataclass + +import numpy as np +from scipy.optimize import minimize + +from .stage1 import _FITTED_TERM_MAX_K, _merge_template_and_frozen_terms +from ..readparm import CorrectionParameterSet, FourierTerm +from .records import ( + TorsionGlobalProblem, + TorsionObjectiveEvaluation, + TorsionRefineCycle, +) +from .basis import ( + _normalize_phase_signed, + _profile_fit_scale, + _profile_loss_metrics, + _scan_energy_weights, +) + + + +_STAGE2_K_PRIOR_WEIGHT = 0.05 +_STAGE2_NONFINITE_LOSS = 1.0e30 + + +@dataclass(frozen=True) +class _Stage2ScanCache: + center_bond: tuple[int, int] + row_slice: slice + qm_rel: np.ndarray + constant_rel: np.ndarray + cos_basis: np.ndarray + sin_basis: np.ndarray + weights: np.ndarray + weight_sum: float + profile_scale: float + + +@dataclass(frozen=True) +class _Stage2ExtraTargetCache: + label: str + center_bond: tuple[int, int] + row_slice: slice + qm_rel: np.ndarray + constant_rel: np.ndarray + cos_basis: np.ndarray + sin_basis: np.ndarray + weights: np.ndarray + weight_sum: float + profile_scale: float + target_weight: float + source_path: str + + +@dataclass(frozen=True) +class _Stage2ObjectiveCache: + center_bonds: tuple[tuple[int, int], ...] + n_terms: int + qm_rel: np.ndarray + constant_rel: np.ndarray + cos_basis: np.ndarray + sin_basis: np.ndarray + scan_caches: dict[tuple[int, int], _Stage2ScanCache] + extra_target_caches: tuple[_Stage2ExtraTargetCache, ...] + prior_weights: np.ndarray + scales: np.ndarray + +def _global_vector_size(problem: TorsionGlobalProblem) -> int: + return 2 * len(problem.term_paths) + +def _original_coefficients(problem: TorsionGlobalProblem) -> tuple[np.ndarray, np.ndarray]: + k_orig = np.asarray(problem.k_orig, dtype=float) + phase_orig = np.asarray(problem.phase_orig, dtype=float) + return k_orig * np.cos(phase_orig), k_orig * np.sin(phase_orig) + +def _project_coefficients_to_k_caps( + cos_coeff: np.ndarray, + sin_coeff: np.ndarray, + k_caps: np.ndarray | float, +) -> tuple[np.ndarray, np.ndarray, int]: + projected_cos = np.asarray(cos_coeff, dtype=float).reshape(-1).copy() + projected_sin = np.asarray(sin_coeff, dtype=float).reshape(-1).copy() + caps = np.broadcast_to(np.asarray(k_caps, dtype=float), projected_cos.shape) + k_values = np.hypot(projected_cos, projected_sin) + over_cap = np.isfinite(caps) & (k_values > caps) & (k_values > 1.0e-12) + if not np.any(over_cap): + return projected_cos, projected_sin, 0 + scale = np.ones_like(k_values, dtype=float) + scale[over_cap] = caps[over_cap] / k_values[over_cap] + projected_cos *= scale + projected_sin *= scale + return projected_cos, projected_sin, int(np.count_nonzero(over_cap)) + +def _split_global_coeff_delta(problem: TorsionGlobalProblem, vector: np.ndarray) -> tuple[np.ndarray, np.ndarray]: + n_terms = len(problem.term_paths) + values = np.asarray(vector, dtype=float).reshape(-1) + expected = _global_vector_size(problem) + if values.size != expected: + raise ValueError(f"Expected {expected} coefficient deltas, got {values.size}.") + return values[:n_terms], values[n_terms:] + +def _coefficients_from_delta(problem: TorsionGlobalProblem, vector: np.ndarray) -> tuple[np.ndarray, np.ndarray]: + delta_cos, delta_sin = _split_global_coeff_delta(problem, vector) + orig_cos, orig_sin = _original_coefficients(problem) + return orig_cos + delta_cos, orig_sin + delta_sin + +def _split_global_vector(problem: TorsionGlobalProblem, vector: np.ndarray) -> tuple[np.ndarray, np.ndarray]: + cos_coeff, sin_coeff = _coefficients_from_delta(problem, vector) + k_values = np.hypot(cos_coeff, sin_coeff) + phase_values = np.asarray([_normalize_phase_signed(value) for value in np.arctan2(sin_coeff, cos_coeff)], dtype=float) + return k_values, phase_values + +def _build_stage2_objective_cache(problem: TorsionGlobalProblem) -> _Stage2ObjectiveCache: + n_terms = len(problem.term_paths) + qm_blocks: list[np.ndarray] = [] + constant_blocks: list[np.ndarray] = [] + cos_blocks: list[np.ndarray] = [] + sin_blocks: list[np.ndarray] = [] + scan_caches: dict[tuple[int, int], _Stage2ScanCache] = {} + offset = 0 + + for center_bond in problem.center_bonds: + qm_rel = np.asarray(problem.qm_rel_map[center_bond], dtype=float) + constant_rel = np.asarray(problem.constant_rel_map.get(center_bond, np.zeros_like(qm_rel)), dtype=float) + cos_basis = np.asarray(problem.centered_cos_basis_map[center_bond], dtype=float) + sin_basis = np.asarray(problem.centered_sin_basis_map[center_bond], dtype=float) + if cos_basis.shape != (qm_rel.size, n_terms): + raise ValueError(f"centered cos basis for center bond {center_bond} has shape {cos_basis.shape}, expected {(qm_rel.size, n_terms)}.") + if sin_basis.shape != (qm_rel.size, n_terms): + raise ValueError(f"centered sin basis for center bond {center_bond} has shape {sin_basis.shape}, expected {(qm_rel.size, n_terms)}.") + if constant_rel.shape != qm_rel.shape: + raise ValueError(f"constant relative profile for center bond {center_bond} must match qm_rel shape.") + + target_like = qm_rel - constant_rel + profile_scale = _profile_fit_scale(qm_rel, target_like) + weights = _scan_energy_weights(qm_rel) + weight_sum = float(np.sum(weights)) + row_slice = slice(offset, offset + qm_rel.size) + scan_caches[center_bond] = _Stage2ScanCache( + center_bond=center_bond, + row_slice=row_slice, + qm_rel=qm_rel, + constant_rel=constant_rel, + cos_basis=cos_basis, + sin_basis=sin_basis, + weights=weights, + weight_sum=weight_sum, + profile_scale=float(profile_scale), + ) + qm_blocks.append(qm_rel) + constant_blocks.append(constant_rel) + cos_blocks.append(cos_basis) + sin_blocks.append(sin_basis) + offset += qm_rel.size + + extra_target_caches: list[_Stage2ExtraTargetCache] = [] + for target in problem.extra_targets: + target_weight = float(target.weight) + if target_weight <= 0.0: + continue + center_bond = (int(target.center_bond[0]), int(target.center_bond[1])) + qm_rel = np.asarray(target.qm_rel, dtype=float) + constant_rel = np.asarray(target.constant_rel, dtype=float) + cos_basis = np.asarray(target.cos_basis, dtype=float) + sin_basis = np.asarray(target.sin_basis, dtype=float) + if cos_basis.shape != (qm_rel.size, n_terms): + raise ValueError(f"extra target {target.label!r} cos basis has shape {cos_basis.shape}, expected {(qm_rel.size, n_terms)}.") + if sin_basis.shape != (qm_rel.size, n_terms): + raise ValueError(f"extra target {target.label!r} sin basis has shape {sin_basis.shape}, expected {(qm_rel.size, n_terms)}.") + if constant_rel.shape != qm_rel.shape: + raise ValueError(f"extra target {target.label!r} constant profile must match qm_rel shape.") + target_like = qm_rel - constant_rel + profile_scale = _profile_fit_scale(qm_rel, target_like) + weights = _scan_energy_weights(qm_rel) + weight_sum = float(np.sum(weights)) + row_slice = slice(offset, offset + qm_rel.size) + extra_target_caches.append( + _Stage2ExtraTargetCache( + label=str(target.label), + center_bond=center_bond, + row_slice=row_slice, + qm_rel=qm_rel, + constant_rel=constant_rel, + cos_basis=cos_basis, + sin_basis=sin_basis, + weights=weights, + weight_sum=weight_sum, + profile_scale=float(profile_scale), + target_weight=target_weight, + source_path=str(target.source_path), + ) + ) + qm_blocks.append(qm_rel) + constant_blocks.append(constant_rel) + cos_blocks.append(cos_basis) + sin_blocks.append(sin_basis) + offset += qm_rel.size + + prior_weights = problem.prior_weights if problem.prior_weights is not None else np.ones_like(problem.scales, dtype=float) + prior_weights = np.asarray(prior_weights, dtype=float) + if prior_weights.size: + prior_weights = prior_weights / max(float(np.mean(prior_weights)), 1.0e-12) + + return _Stage2ObjectiveCache( + center_bonds=tuple(problem.center_bonds), + n_terms=n_terms, + qm_rel=np.concatenate(qm_blocks) if qm_blocks else np.zeros(0, dtype=float), + constant_rel=np.concatenate(constant_blocks) if constant_blocks else np.zeros(0, dtype=float), + cos_basis=np.vstack(cos_blocks) if cos_blocks else np.zeros((0, n_terms), dtype=float), + sin_basis=np.vstack(sin_blocks) if sin_blocks else np.zeros((0, n_terms), dtype=float), + scan_caches=scan_caches, + extra_target_caches=tuple(extra_target_caches), + prior_weights=prior_weights, + scales=np.asarray(problem.scales, dtype=float), + ) + +def _stage2_cached_mm_values( + problem: TorsionGlobalProblem, + vector: np.ndarray, + cache: _Stage2ObjectiveCache, +) -> np.ndarray: + cos_coeff, sin_coeff = _coefficients_from_delta(problem, vector) + return cache.constant_rel + (cache.cos_basis @ cos_coeff) + (cache.sin_basis @ sin_coeff) + +def _parameter_set_from_delta(problem: TorsionGlobalProblem, delta_vector: np.ndarray) -> CorrectionParameterSet: + k_caps = _stage2_k_caps(problem, delta_vector, np.ones(len(problem.term_paths), dtype=bool)) + capped_vector = _stage2_project_vector_to_k_caps(problem, delta_vector, k_caps) + k_values, phase_values = _split_global_vector(problem, capped_vector) + + if problem.grouped: + reference_parameter_set = problem.reference_parameter_set if problem.reference_parameter_set is not None else problem.stage0_parameter_set + dihedrals = list(reference_parameter_set.dihedrals) + for center_bond in problem.center_bonds: + for group in problem.shared_groups_map.get(center_bond, ()): + shared_term_map: dict[int, FourierTerm] = {} + for slot_index in group.slot_indices: + shared_term_map[int(problem.period_orig[slot_index])] = FourierTerm( + kPhi=float(k_values[slot_index]), + period=float(problem.period_orig[slot_index]), + phase=float(phase_values[slot_index]), + ) + for dihedral_index in group.dihedral_indices: + dihedral = reference_parameter_set.dihedrals[dihedral_index] + dihedrals[dihedral_index] = type(dihedral)( + atoms=dihedral.atoms, + atom_types=dihedral.atom_types, + terms=_merge_template_and_frozen_terms(dihedral.terms, shared_term_map), + ) + + return CorrectionParameterSet( + mol2=reference_parameter_set.mol2, + frcmod=reference_parameter_set.frcmod, + bonds=reference_parameter_set.bonds, + angles=reference_parameter_set.angles, + dihedrals=dihedrals, + impropers=reference_parameter_set.impropers, + nonbonds=reference_parameter_set.nonbonds, + unmatched_bonds=reference_parameter_set.unmatched_bonds, + unmatched_angles=reference_parameter_set.unmatched_angles, + unmatched_dihedrals=reference_parameter_set.unmatched_dihedrals, + unmatched_impropers=reference_parameter_set.unmatched_impropers, + unmatched_nonbonds=reference_parameter_set.unmatched_nonbonds, + ) + + replacements: dict[int, list[FourierTerm]] = {} + for global_index, (dihedral_index, term_index) in enumerate(problem.term_paths): + if dihedral_index not in replacements: + dihedral = problem.stage0_parameter_set.dihedrals[dihedral_index] + replacements[dihedral_index] = [FourierTerm(term.kPhi, term.period, term.phase) for term in dihedral.terms] + replacements[dihedral_index][term_index] = FourierTerm( + kPhi=float(k_values[global_index]), + period=float(problem.period_orig[global_index]), + phase=float(phase_values[global_index]), + ) + + dihedrals = list(problem.stage0_parameter_set.dihedrals) + for dihedral_index, terms in replacements.items(): + dihedral = problem.stage0_parameter_set.dihedrals[dihedral_index] + dihedrals[dihedral_index] = type(dihedral)( + atoms=dihedral.atoms, + atom_types=dihedral.atom_types, + terms=terms, + ) + + return CorrectionParameterSet( + mol2=problem.stage0_parameter_set.mol2, + frcmod=problem.stage0_parameter_set.frcmod, + bonds=problem.stage0_parameter_set.bonds, + angles=problem.stage0_parameter_set.angles, + dihedrals=dihedrals, + impropers=problem.stage0_parameter_set.impropers, + nonbonds=problem.stage0_parameter_set.nonbonds, + unmatched_bonds=problem.stage0_parameter_set.unmatched_bonds, + unmatched_angles=problem.stage0_parameter_set.unmatched_angles, + unmatched_dihedrals=problem.stage0_parameter_set.unmatched_dihedrals, + unmatched_impropers=problem.stage0_parameter_set.unmatched_impropers, + unmatched_nonbonds=problem.stage0_parameter_set.unmatched_nonbonds, + ) + +def apply_global_delta(problem: TorsionGlobalProblem, delta_vector: np.ndarray) -> CorrectionParameterSet: + return _parameter_set_from_delta(problem, np.asarray(delta_vector, dtype=float)) + + +# ----------------------------------------------------------------------------- +# Shared slot labels and scan profile metrics +# ----------------------------------------------------------------------------- + +def _global_mm_rel_map( + problem: TorsionGlobalProblem, + vector: np.ndarray, + *, + cache: _Stage2ObjectiveCache | None = None, +) -> dict[tuple[int, int], np.ndarray]: + if cache is not None: + stacked = _stage2_cached_mm_values(problem, vector, cache) + return { + center_bond: stacked[scan_cache.row_slice].copy() + for center_bond, scan_cache in cache.scan_caches.items() + } + cos_coeff, sin_coeff = _coefficients_from_delta(problem, vector) + mm_rel_map: dict[tuple[int, int], np.ndarray] = {} + for center_bond in problem.center_bonds: + cos_basis = np.asarray(problem.centered_cos_basis_map[center_bond], dtype=float) + sin_basis = np.asarray(problem.centered_sin_basis_map[center_bond], dtype=float) + mm_rel_map[center_bond] = problem.constant_rel_map[center_bond] + (cos_basis @ cos_coeff) + (sin_basis @ sin_coeff) + return mm_rel_map + +def _stage2_prior_loss( + problem: TorsionGlobalProblem, + delta_cos: np.ndarray, + delta_sin: np.ndarray, + cache: _Stage2ObjectiveCache, +) -> float: + return ( + float( + _STAGE2_K_PRIOR_WEIGHT + * problem.prior_weight + * np.mean(cache.prior_weights * (((delta_cos / cache.scales) ** 2) + ((delta_sin / cache.scales) ** 2))) + ) + if cache.n_terms + else 0.0 + ) + +def _stage2_prior_gradient( + problem: TorsionGlobalProblem, + delta_cos: np.ndarray, + delta_sin: np.ndarray, + cache: _Stage2ObjectiveCache, +) -> tuple[np.ndarray, np.ndarray]: + if not cache.n_terms: + return np.zeros(0, dtype=float), np.zeros(0, dtype=float) + prior_factor = ( + 2.0 + * _STAGE2_K_PRIOR_WEIGHT + * problem.prior_weight + / float(cache.n_terms) + ) + grad_cos = prior_factor * cache.prior_weights * delta_cos / (cache.scales**2) + grad_sin = prior_factor * cache.prior_weights * delta_sin / (cache.scales**2) + return grad_cos, grad_sin + +def _stage2_data_evaluation_and_gradient_weights( + stacked_mm_rel: np.ndarray, + cache: _Stage2ObjectiveCache, + *, + prior_loss: float, + mean_shift: bool = True, +) -> tuple[TorsionObjectiveEvaluation, np.ndarray, np.ndarray]: + stacked_residual = stacked_mm_rel - cache.qm_rel + per_scan_rmse: dict[tuple[int, int], float] = {} + per_scan_data_loss: dict[tuple[int, int], float] = {} + residual_gradient_weights = np.zeros_like(stacked_residual) + n_scans = max(len(cache.scan_caches), 1) + + for center_bond in cache.center_bonds: + scan_cache = cache.scan_caches[center_bond] + mm_rel = stacked_mm_rel[scan_cache.row_slice] + qm_rel = scan_cache.qm_rel + offset = _stage2_weighted_offset(qm_rel, mm_rel, scan_cache.weights) if mean_shift else 0.0 + shifted_mm = mm_rel + offset + residual = shifted_mm - qm_rel + loss_metrics = _profile_loss_metrics( + qm_rel, + shifted_mm, + profile_scale=scan_cache.profile_scale, + weights=scan_cache.weights, + ) + per_scan_rmse[center_bond] = float(np.sqrt(np.mean(residual**2))) if residual.size else 0.0 + per_scan_data_loss[center_bond] = float(loss_metrics["data_loss"]) + stacked_residual[scan_cache.row_slice] = residual + if scan_cache.weight_sum > 0.0: + residual_gradient_weights[scan_cache.row_slice] = ( + scan_cache.weights + / (float(n_scans) * scan_cache.weight_sum * max(scan_cache.profile_scale, 1.0e-12) ** 2) + ) + + # Stage-2 objective: + # MM_s(x) = constant_s + cos_basis_s @ (orig_cos + delta_cos) + # + sin_basis_s @ (orig_sin + delta_sin) + # data_loss_s = sum_i w_si * (MM_si - QM_si)^2 / (sum_i w_si * scale_s^2) + # prior_loss = lambda * prior_weight * mean_j prior_w_j * + # ((delta_cos_j / scale_j)^2 + (delta_sin_j / scale_j)^2) + # total_loss = mean_s(data_loss_s) + prior_loss + scan_data_loss = float(np.mean(list(per_scan_data_loss.values()))) if per_scan_data_loss else 0.0 + extra_data_loss = 0.0 + # Extra Loss from ensemble targets: + for target_cache in cache.extra_target_caches: + mm_rel = stacked_mm_rel[target_cache.row_slice] + qm_rel = target_cache.qm_rel + offset = _stage2_weighted_offset(qm_rel, mm_rel, target_cache.weights) if mean_shift else 0.0 + shifted_mm = mm_rel + offset + residual = shifted_mm - qm_rel + loss_metrics = _profile_loss_metrics( + qm_rel, + shifted_mm, + profile_scale=target_cache.profile_scale, + weights=target_cache.weights, + ) + weighted_loss = float(target_cache.target_weight) / len(cache.extra_target_caches) * float(loss_metrics["data_loss"]) + extra_data_loss += weighted_loss + stacked_residual[target_cache.row_slice] = residual + if target_cache.weight_sum > 0.0 and target_cache.target_weight > 0.0: + residual_gradient_weights[target_cache.row_slice] = ( + float(target_cache.target_weight) + / len(cache.extra_target_caches) + * target_cache.weights + / (target_cache.weight_sum * max(target_cache.profile_scale, 1.0e-12) ** 2) + ) + + mean_data_loss = float(scan_data_loss + extra_data_loss) + evaluation = TorsionObjectiveEvaluation( + total_loss=mean_data_loss + prior_loss, + data_loss=mean_data_loss, + prior_loss=prior_loss, + global_rmse=float(np.sqrt(mean_data_loss)) if mean_data_loss > 0.0 else 0.0, + per_scan_rmse=dict(per_scan_rmse), + per_scan_data_loss=dict(per_scan_data_loss), + objective_kind="direct_k_phase", + scan_data_loss=float(scan_data_loss), + ensemble_data_loss=float(extra_data_loss), + ) + return evaluation, residual_gradient_weights, stacked_residual + + +def _stage2_weighted_offset(qm_rel: np.ndarray, mm_rel: np.ndarray, weights: np.ndarray) -> float: + weight_sum = float(np.sum(weights)) + if weight_sum <= 0.0: + return 0.0 + return float(np.sum(np.asarray(weights, dtype=float) * (np.asarray(qm_rel, dtype=float) - np.asarray(mm_rel, dtype=float))) / weight_sum) + +def _evaluate_stage2_delta_objective( + problem: TorsionGlobalProblem, + delta_vector: np.ndarray, + *, + cache: _Stage2ObjectiveCache | None = None, + mean_shift: bool = True, +) -> TorsionObjectiveEvaluation: + cache = _build_stage2_objective_cache(problem) if cache is None else cache + raw_vector = np.asarray(delta_vector, dtype=float).reshape(-1) + if raw_vector.size != _global_vector_size(problem) or not np.all(np.isfinite(raw_vector)): + return TorsionObjectiveEvaluation( + total_loss=_STAGE2_NONFINITE_LOSS, + data_loss=_STAGE2_NONFINITE_LOSS, + prior_loss=0.0, + global_rmse=float(np.sqrt(_STAGE2_NONFINITE_LOSS)), + per_scan_rmse={}, + objective_kind="direct_k_phase", + ) + delta_cos, delta_sin = _split_global_coeff_delta(problem, raw_vector) + stacked_mm_rel = _stage2_cached_mm_values(problem, raw_vector, cache) + prior_loss = _stage2_prior_loss(problem, delta_cos, delta_sin, cache) + evaluation, _residual_gradient_weights, _stacked_residual = _stage2_data_evaluation_and_gradient_weights( + stacked_mm_rel, + cache, + prior_loss=prior_loss, + mean_shift=mean_shift, + ) + return evaluation + +def evaluate_global_refit_objective( + problem: TorsionGlobalProblem, + delta_vector: np.ndarray, + *, + cache: _Stage2ObjectiveCache | None = None, +) -> TorsionObjectiveEvaluation: + return _evaluate_stage2_delta_objective(problem, delta_vector, cache=cache) + +def _evaluate_stage2_delta_objective_with_gradient( + problem: TorsionGlobalProblem, + delta_vector: np.ndarray, + *, + cache: _Stage2ObjectiveCache | None = None, + mean_shift: bool = True, +) -> tuple[TorsionObjectiveEvaluation, np.ndarray]: + cache = _build_stage2_objective_cache(problem) if cache is None else cache + values = np.asarray(delta_vector, dtype=float).reshape(-1) + if values.size != _global_vector_size(problem) or not np.all(np.isfinite(values)): + evaluation = TorsionObjectiveEvaluation( + total_loss=_STAGE2_NONFINITE_LOSS, + data_loss=_STAGE2_NONFINITE_LOSS, + prior_loss=0.0, + global_rmse=float(np.sqrt(_STAGE2_NONFINITE_LOSS)), + per_scan_rmse={}, + objective_kind="direct_k_phase", + ) + return evaluation, np.zeros(_global_vector_size(problem), dtype=float) + + delta_cos, delta_sin = _split_global_coeff_delta(problem, values) + stacked_mm_rel = _stage2_cached_mm_values(problem, values, cache) + prior_loss = _stage2_prior_loss(problem, delta_cos, delta_sin, cache) + evaluation, residual_gradient_weights, stacked_residual = _stage2_data_evaluation_and_gradient_weights( + stacked_mm_rel, + cache, + prior_loss=prior_loss, + mean_shift=mean_shift, + ) + gradient_scale = 2.0 * residual_gradient_weights * stacked_residual + grad_cos = cache.cos_basis.T @ gradient_scale + grad_sin = cache.sin_basis.T @ gradient_scale + prior_grad_cos, prior_grad_sin = _stage2_prior_gradient( + problem, + delta_cos, + delta_sin, + cache, + ) + grad_cos = grad_cos + prior_grad_cos + grad_sin = grad_sin + prior_grad_sin + gradient = np.concatenate([grad_cos, grad_sin]) + if not np.isfinite(evaluation.total_loss) or not np.all(np.isfinite(gradient)): + evaluation = TorsionObjectiveEvaluation( + total_loss=_STAGE2_NONFINITE_LOSS, + data_loss=_STAGE2_NONFINITE_LOSS, + prior_loss=0.0, + global_rmse=float(np.sqrt(_STAGE2_NONFINITE_LOSS)), + per_scan_rmse={}, + objective_kind="direct_k_phase", + ) + return evaluation, np.zeros_like(values, dtype=float) + return evaluation, gradient + +# ----------------------------------------------------------------------------- +# K cap helpers +# ----------------------------------------------------------------------------- + +def _stage2_k_caps( + problem: TorsionGlobalProblem, + vector_init: np.ndarray, + active_mask: np.ndarray, + *, + cache: _Stage2ObjectiveCache | None = None, +) -> np.ndarray: + del vector_init, active_mask, cache + caps = np.full(len(problem.term_paths), _FITTED_TERM_MAX_K, dtype=float) + return caps + +def _stage2_project_vector_to_k_caps( + problem: TorsionGlobalProblem, + vector: np.ndarray, + k_caps: np.ndarray, +) -> np.ndarray: + raw_vector = np.asarray(vector, dtype=float).reshape(-1).copy() + delta_cos, delta_sin = _split_global_coeff_delta(problem, raw_vector) + orig_cos, orig_sin = _original_coefficients(problem) + cos_coeff = orig_cos + delta_cos + sin_coeff = orig_sin + delta_sin + cos_coeff, sin_coeff, capped_count = _project_coefficients_to_k_caps(cos_coeff, sin_coeff, k_caps) + if capped_count == 0: + return raw_vector + return np.concatenate((cos_coeff - orig_cos, sin_coeff - orig_sin)) + + +def _stage2_coeff_delta_bounds( + problem: TorsionGlobalProblem, + k_caps: np.ndarray, +) -> list[tuple[float | None, float | None]]: + orig_cos, orig_sin = _original_coefficients(problem) + caps = np.asarray(k_caps, dtype=float).reshape(-1) + cos_bounds = [ + ( + float(-cap - original) if np.isfinite(cap) else None, + float(cap - original) if np.isfinite(cap) else None, + ) + for original, cap in zip(orig_cos, caps) + ] + sin_bounds = [ + ( + float(-cap - original) if np.isfinite(cap) else None, + float(cap - original) if np.isfinite(cap) else None, + ) + for original, cap in zip(orig_sin, caps) + ] + return cos_bounds + sin_bounds + + +def _pack_stage2_k_phase(k_values: np.ndarray, phase_values: np.ndarray) -> np.ndarray: + k_values = np.asarray(k_values, dtype=float).reshape(-1) + phase_values = np.asarray(phase_values, dtype=float).reshape(-1) + if k_values.size != phase_values.size: + raise ValueError("k and phase vectors must have the same size.") + packed = np.empty(2 * k_values.size, dtype=float) + packed[0::2] = k_values + packed[1::2] = phase_values + return packed + + +def _unpack_stage2_k_phase(vector: np.ndarray, n_terms: int) -> tuple[np.ndarray, np.ndarray]: + values = np.asarray(vector, dtype=float).reshape(-1) + expected = 2 * int(n_terms) + if values.size != expected: + raise ValueError(f"Expected {expected} k/phase values, got {values.size}.") + return values[0::2].copy(), values[1::2].copy() + + +def _stage2_k_phase_from_delta(problem: TorsionGlobalProblem, delta_vector: np.ndarray) -> np.ndarray: + k_values, phase_values = _split_global_vector(problem, delta_vector) + seed_phases = np.asarray(problem.phase_orig, dtype=float).reshape(-1) + if seed_phases.size == phase_values.size: + near_zero = k_values <= 1.0e-12 + phase_values = phase_values.copy() + phase_values[near_zero] = seed_phases[near_zero] + return _pack_stage2_k_phase(k_values, phase_values) + + +def _delta_from_stage2_k_phase( + problem: TorsionGlobalProblem, + k_values: np.ndarray, + phase_values: np.ndarray, +) -> np.ndarray: + orig_cos, orig_sin = _original_coefficients(problem) + k_values = np.asarray(k_values, dtype=float).reshape(-1) + phase_values = np.asarray(phase_values, dtype=float).reshape(-1) + cos_coeff = k_values * np.cos(phase_values) + sin_coeff = k_values * np.sin(phase_values) + return np.concatenate((cos_coeff - orig_cos, sin_coeff - orig_sin)) + + +def _stage2_k_phase_bounds(k_caps: np.ndarray) -> list[tuple[float | None, float | None]]: + bounds: list[tuple[float | None, float | None]] = [] + for cap in np.asarray(k_caps, dtype=float).reshape(-1): + bounds.append((0.0, float(cap))) + bounds.append((None, None)) + return bounds + + +def _evaluate_stage2_k_phase_objective_with_gradient( + problem: TorsionGlobalProblem, + k_phase_vector: np.ndarray, + *, + cache: _Stage2ObjectiveCache | None = None, +) -> tuple[TorsionObjectiveEvaluation, np.ndarray]: + cache = _build_stage2_objective_cache(problem) if cache is None else cache + try: + k_values, phase_values = _unpack_stage2_k_phase(k_phase_vector, len(problem.term_paths)) + except ValueError: + evaluation = TorsionObjectiveEvaluation( + total_loss=_STAGE2_NONFINITE_LOSS, + data_loss=_STAGE2_NONFINITE_LOSS, + prior_loss=0.0, + global_rmse=float(np.sqrt(_STAGE2_NONFINITE_LOSS)), + per_scan_rmse={}, + objective_kind="direct_k_phase", + ) + return evaluation, np.zeros_like(np.asarray(k_phase_vector, dtype=float).reshape(-1), dtype=float) + + if not np.all(np.isfinite(k_values)) or not np.all(np.isfinite(phase_values)): + evaluation = TorsionObjectiveEvaluation( + total_loss=_STAGE2_NONFINITE_LOSS, + data_loss=_STAGE2_NONFINITE_LOSS, + prior_loss=0.0, + global_rmse=float(np.sqrt(_STAGE2_NONFINITE_LOSS)), + per_scan_rmse={}, + objective_kind="direct_k_phase", + ) + return evaluation, np.zeros(2 * len(problem.term_paths), dtype=float) + + delta_vector = _delta_from_stage2_k_phase(problem, k_values, phase_values) + evaluation, delta_gradient = _evaluate_stage2_delta_objective_with_gradient( + problem, + delta_vector, + cache=cache, + ) + grad_cos, grad_sin = _split_global_coeff_delta(problem, delta_gradient) + grad_k = grad_cos * np.cos(phase_values) + grad_sin * np.sin(phase_values) + grad_phase = (-grad_cos * k_values * np.sin(phase_values)) + (grad_sin * k_values * np.cos(phase_values)) + gradient = _pack_stage2_k_phase(grad_k, grad_phase) + if not np.isfinite(evaluation.total_loss) or not np.all(np.isfinite(gradient)): + evaluation = TorsionObjectiveEvaluation( + total_loss=_STAGE2_NONFINITE_LOSS, + data_loss=_STAGE2_NONFINITE_LOSS, + prior_loss=0.0, + global_rmse=float(np.sqrt(_STAGE2_NONFINITE_LOSS)), + per_scan_rmse={}, + objective_kind="direct_k_phase", + ) + return evaluation, np.zeros_like(gradient, dtype=float) + return evaluation, gradient + + +def _optimize_stage2_k_phase( + problem: TorsionGlobalProblem, + delta_init: np.ndarray, + *, + max_iter: int, + tol: float, + cache: _Stage2ObjectiveCache | None = None, +) -> np.ndarray: + cache = _build_stage2_objective_cache(problem) if cache is None else cache + n_terms = len(problem.term_paths) + k_caps = _stage2_k_caps(problem, delta_init, np.ones(n_terms, dtype=bool), cache=cache) + projected_init = _stage2_project_vector_to_k_caps(problem, np.asarray(delta_init, dtype=float).reshape(-1), k_caps) + x0 = _stage2_k_phase_from_delta(problem, projected_init) + best_x = x0.copy() + best_loss = evaluate_global_refit_objective(problem, projected_init, cache=cache).total_loss + + def objective_and_gradient(x): + nonlocal best_x, best_loss + evaluation, gradient = _evaluate_stage2_k_phase_objective_with_gradient( + problem, + x, + cache=cache, + ) + loss = float(evaluation.total_loss) + if np.isfinite(loss) and loss < best_loss: + best_loss = loss + best_x = np.asarray(x, dtype=float).reshape(-1).copy() + return loss, gradient + + result = minimize( + fun=objective_and_gradient, + x0=x0, + jac=True, + method="L-BFGS-B", + bounds=_stage2_k_phase_bounds(k_caps), + options={"maxiter": max(int(max_iter), 1), "ftol": float(tol)}, + ) + result_x = np.asarray(getattr(result, "x", best_x), dtype=float).reshape(-1) + if result_x.size == 2 * n_terms and np.all(np.isfinite(result_x)): + k_values, phase_values = _unpack_stage2_k_phase(result_x, n_terms) + result_delta = _delta_from_stage2_k_phase(problem, k_values, phase_values) + result_delta = _stage2_project_vector_to_k_caps(problem, result_delta, k_caps) + result_eval = evaluate_global_refit_objective(problem, result_delta, cache=cache) + if np.isfinite(result_eval.total_loss) and result_eval.total_loss < best_loss: + best_x = result_x.copy() + k_values, phase_values = _unpack_stage2_k_phase(best_x, n_terms) + final_delta = _delta_from_stage2_k_phase(problem, k_values, phase_values) + return _stage2_project_vector_to_k_caps(problem, final_delta, k_caps) + + +def _optimize_stage2_coeff_ab( + problem: TorsionGlobalProblem, + delta_init: np.ndarray, + *, + max_iter: int, + tol: float, + cache: _Stage2ObjectiveCache | None = None, +) -> np.ndarray: + cache = _build_stage2_objective_cache(problem) if cache is None else cache + n_terms = len(problem.term_paths) + k_caps = _stage2_k_caps(problem, delta_init, np.ones(n_terms, dtype=bool), cache=cache) + x0 = _stage2_project_vector_to_k_caps(problem, np.asarray(delta_init, dtype=float).reshape(-1), k_caps) + best_x = x0.copy() + best_loss = evaluate_global_refit_objective(problem, best_x, cache=cache).total_loss + + def objective_and_gradient(x): + nonlocal best_x, best_loss + raw = np.asarray(x, dtype=float).reshape(-1) + evaluation, gradient = _evaluate_stage2_delta_objective_with_gradient( + problem, + raw, + cache=cache, + ) + projected = _stage2_project_vector_to_k_caps(problem, raw, k_caps) + projected_eval = evaluate_global_refit_objective(problem, projected, cache=cache) + loss = float(evaluation.total_loss) + if np.isfinite(projected_eval.total_loss) and projected_eval.total_loss < best_loss: + best_loss = float(projected_eval.total_loss) + best_x = projected.copy() + return loss, gradient + + result = minimize( + fun=objective_and_gradient, + x0=x0, + jac=True, + method="L-BFGS-B", + bounds=_stage2_coeff_delta_bounds(problem, k_caps), + options={"maxiter": max(int(max_iter), 1), "ftol": float(tol)}, + ) + result_x = np.asarray(getattr(result, "x", best_x), dtype=float).reshape(-1) + if result_x.size == x0.size and np.all(np.isfinite(result_x)): + result_x = _stage2_project_vector_to_k_caps(problem, result_x, k_caps) + result_eval = evaluate_global_refit_objective(problem, result_x, cache=cache) + if np.isfinite(result_eval.total_loss) and result_eval.total_loss < best_loss: + best_x = result_x.copy() + return _stage2_project_vector_to_k_caps(problem, best_x, k_caps) + + +# ----------------------------------------------------------------------------- +# Public algorithm entry points +# ----------------------------------------------------------------------------- + +def refine_torsion_scans_global( + problem: TorsionGlobalProblem, + delta_init: np.ndarray, + *, + enabled: bool, + max_block_iter: int, + tol: float, +) -> tuple[np.ndarray, list[TorsionRefineCycle]]: + n_terms = len(problem.term_paths) + vector_init = np.asarray(delta_init, dtype=float).reshape(-1).copy() + if n_terms == 0: + return vector_init, [] + expected_size = _global_vector_size(problem) + if vector_init.size != expected_size: + raise ValueError(f"Expected {expected_size} coefficient deltas, got {vector_init.size}.") + all_k_caps = _stage2_k_caps(problem, vector_init, np.ones(n_terms, dtype=bool)) + vector_init = _stage2_project_vector_to_k_caps(problem, vector_init, all_k_caps) + if not enabled: + return vector_init, [] + + objective_cache = _build_stage2_objective_cache(problem) + max_iter = max(int(max_block_iter), int(problem.global_max_iter), 1) + improvement_tol = max(float(tol), 1.0e-12) + before_eval = evaluate_global_refit_objective(problem, vector_init, cache=objective_cache) + candidate_vector = _optimize_stage2_k_phase( + problem, + vector_init, + max_iter=max_iter, + tol=tol, + cache=objective_cache, + ) + candidate_eval = evaluate_global_refit_objective(problem, candidate_vector, cache=objective_cache) + accepted = bool( + np.isfinite(candidate_eval.total_loss) + and candidate_eval.total_loss < before_eval.total_loss - improvement_tol + ) + final_vector = candidate_vector if accepted else vector_init + final_eval = candidate_eval if accepted else before_eval + diagnostics = { + "solver": "direct_k_phase", + "status": "accepted" if accepted else "kept_stage1", + "accepted": bool(accepted), + "candidate_total_loss": float(candidate_eval.total_loss), + "candidate_data_loss": float(candidate_eval.data_loss), + "scan_loss_before": float(before_eval.scan_data_loss), + "scan_loss_after": float(final_eval.scan_data_loss), + "ensemble_loss_before": float(before_eval.ensemble_data_loss), + "ensemble_loss_after": float(final_eval.ensemble_data_loss), + "prior_loss_before": float(before_eval.prior_loss), + "prior_loss_after": float(final_eval.prior_loss), + } + cycle = TorsionRefineCycle( + cycle=1, + total_loss_before=before_eval.total_loss, + total_loss_after=final_eval.total_loss, + global_rmse_before=before_eval.global_rmse, + global_rmse_after=final_eval.global_rmse, + accepted_blocks=len(problem.center_bonds) if accepted else 0, + rejected_blocks=0 if accepted else len(problem.center_bonds), + per_scan_rmse_before=dict(before_eval.per_scan_rmse), + per_scan_rmse_after=dict(final_eval.per_scan_rmse), + data_loss_before=before_eval.data_loss, + data_loss_after=final_eval.data_loss, + diagnostics=diagnostics, + ) + return final_vector, [cycle] diff --git a/maple/function/dispatcher/parmfit/utils/TorsionFit/topology.py b/maple/function/dispatcher/parmfit/utils/TorsionFit/topology.py new file mode 100644 index 00000000..84a42038 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/TorsionFit/topology.py @@ -0,0 +1,203 @@ +"""Usage: select torsion centers and apply fitted torsion parameters.""" + +from __future__ import annotations + +from collections import deque +from typing import TYPE_CHECKING + +from ..mechanics import build_mm_topology_cache +from ..readparm import CorrectionParameterSet, Dihedral, FourierTerm + +if TYPE_CHECKING: + from .config import TorsionFitParams + from .records import TorsionFitReport + + +_ROTATABLE_MOL2_BOND_TYPES = {"1", "1.0", "s", "single"} + + +def normalize_center_bond(center_bond: tuple[int, int]) -> tuple[int, int]: + i, j = int(center_bond[0]), int(center_bond[1]) + return (i, j) if i < j else (j, i) + + +def _mol2_bond_type_by_center_bond(parameter_set: CorrectionParameterSet) -> dict[tuple[int, int], str]: + id_to_index = parameter_set.mol2.id_to_index + bond_types: dict[tuple[int, int], str] = {} + for bond in parameter_set.mol2.bonds: + bond_types[normalize_center_bond((id_to_index[bond.atom1], id_to_index[bond.atom2]))] = str(bond.bond_type) + return bond_types + + +def _is_rotatable_mol2_bond_type(bond_type: str | None) -> bool: + if bond_type is None: + return False + return bond_type.strip().lower() in _ROTATABLE_MOL2_BOND_TYPES + + +def _center_bond_dihedral_indices( + parameter_set: CorrectionParameterSet, + center_bond: tuple[int, int], +) -> list[int]: + center = normalize_center_bond(center_bond) + return sorted( + [ + index + for index, dihedral in enumerate(parameter_set.dihedrals) + if normalize_center_bond((dihedral.atoms[1], dihedral.atoms[2])) == center + ], + key=lambda index: parameter_set.dihedrals[index].atoms, + ) + + +def center_bond_dihedrals( + parameter_set: CorrectionParameterSet, + center_bond: tuple[int, int], + topology_cache=None, +) -> list[Dihedral]: + return [parameter_set.dihedrals[index] for index in _center_bond_dihedral_indices(parameter_set, center_bond)] + + +def representative_dihedral_for_center_bond( + parameter_set: CorrectionParameterSet, + center_bond: tuple[int, int], + topology_cache=None, +) -> Dihedral: + dihedrals = center_bond_dihedrals(parameter_set, center_bond, topology_cache=topology_cache) + if not dihedrals: + raise ValueError(f"No proper dihedrals found for center bond {normalize_center_bond(center_bond)}.") + return dihedrals[0] + + +def center_bond_group_atoms( + parameter_set: CorrectionParameterSet, + center_bond: tuple[int, int], + topology_cache=None, +) -> tuple[int, ...]: + atoms = { + atom + for dihedral in center_bond_dihedrals(parameter_set, center_bond, topology_cache=topology_cache) + for atom in dihedral.atoms + } + return tuple(sorted(atoms)) + + +def is_ring_center_bond(parameter_set: CorrectionParameterSet, center_bond: tuple[int, int]) -> bool: + start, end = normalize_center_bond(center_bond) + adjacency = parameter_set.mol2.adjacency + if end not in adjacency.get(start, set()): + return False + + seen = {start} + queue: deque[int] = deque([start]) + while queue: + node = queue.popleft() + for neighbor in adjacency.get(node, set()): + if (node == start and neighbor == end) or (node == end and neighbor == start): + continue + if neighbor in seen: + continue + if neighbor == end: + return True + seen.add(neighbor) + queue.append(neighbor) + return False + + +def enumerate_fittable_center_bonds( + parameter_set: CorrectionParameterSet, + topology_cache=None, + include_ring: bool = False, +) -> list[tuple[int, int]]: + cache = topology_cache if topology_cache is not None else build_mm_topology_cache(parameter_set) + bond_types = _mol2_bond_type_by_center_bond(parameter_set) + center_bonds: list[tuple[int, int]] = [] + for center_bond in sorted(cache.proper_by_center_bond): + if not cache.proper_by_center_bond[center_bond]: + continue + if not _is_rotatable_mol2_bond_type(bond_types.get(center_bond)): + continue + if not include_ring and is_ring_center_bond(parameter_set, center_bond): + continue + center_bonds.append(center_bond) + return center_bonds + + +def resolve_torsion_center_bonds( + parameter_set: CorrectionParameterSet, + params: TorsionFitParams, + topology_cache=None, +) -> tuple[list[tuple[int, int]], list[str]]: + warnings: list[str] = [] + if params.center_bonds is None: + cache = topology_cache if topology_cache is not None else build_mm_topology_cache(parameter_set) + return enumerate_fittable_center_bonds(parameter_set, topology_cache=cache, include_ring=False), warnings + + bond_types = _mol2_bond_type_by_center_bond(parameter_set) + center_bonds = [normalize_center_bond(bond) for bond in params.center_bonds] + for center_bond in center_bonds: + bond_type = bond_types.get(center_bond) + if not _is_rotatable_mol2_bond_type(bond_type): + display_type = "missing" if bond_type is None else str(bond_type) + raise ValueError(f"Explicit torsion center bond {center_bond} is not rotatable: mol2 bond_type={display_type}.") + if is_ring_center_bond(parameter_set, center_bond): + warnings.append( + f"Explicit torsion center bond {center_bond} is ring-internal; running anyway." + ) + return center_bonds, warnings + + +def _clone_terms(dihedrals: list[Dihedral]) -> list[list[FourierTerm]]: + return [[FourierTerm(term.kPhi, term.period, term.phase) for term in dihedral.terms] for dihedral in dihedrals] + + +def canonical_torsion_atom_types(atom_types: tuple[str, str, str, str]) -> tuple[str, str, str, str]: + reverse = tuple(reversed(atom_types)) + return atom_types if atom_types <= reverse else reverse + + +def _validate_fit_targets(dihedrals: list[Dihedral]) -> None: + if not dihedrals: + raise ValueError("No target dihedrals were selected for torsion fitting.") + for dihedral in dihedrals: + if not dihedral.terms: + raise ValueError(f"Target dihedral {dihedral.atoms} has no torsion terms to fit.") + + +def apply_center_bond_terms( + parameter_set: CorrectionParameterSet, + center_bond: tuple[int, int], + fitted_terms: list[list[FourierTerm]], +) -> CorrectionParameterSet: + center = normalize_center_bond(center_bond) + target_indices = _center_bond_dihedral_indices(parameter_set, center) + if len(target_indices) != len(fitted_terms): + raise ValueError( + "The supplied parameter set does not match the fitted torsion terms for the requested center bond." + ) + + dihedrals = list(parameter_set.dihedrals) + for fit_index, dihedral_index in enumerate(target_indices): + dihedral = parameter_set.dihedrals[dihedral_index] + dihedrals[dihedral_index] = Dihedral( + atoms=dihedral.atoms, + atom_types=dihedral.atom_types, + terms=[FourierTerm(term.kPhi, term.period, term.phase) for term in fitted_terms[fit_index]], + ) + + return CorrectionParameterSet( + mol2=parameter_set.mol2, + frcmod=parameter_set.frcmod, + bonds=parameter_set.bonds, + angles=parameter_set.angles, + dihedrals=dihedrals, + impropers=parameter_set.impropers, + nonbonds=parameter_set.nonbonds, + unmatched_bonds=parameter_set.unmatched_bonds, + unmatched_angles=parameter_set.unmatched_angles, + unmatched_dihedrals=parameter_set.unmatched_dihedrals, + unmatched_impropers=parameter_set.unmatched_impropers, + unmatched_nonbonds=parameter_set.unmatched_nonbonds, + ) +def apply_fitted_torsion(result: "TorsionFitReport", parameter_set: CorrectionParameterSet) -> CorrectionParameterSet: + return apply_center_bond_terms(parameter_set, result.center_bond, result.terms.fitted_terms) diff --git a/maple/function/dispatcher/parmfit/utils/TorsionFit/workflow.py b/maple/function/dispatcher/parmfit/utils/TorsionFit/workflow.py new file mode 100644 index 00000000..d6077f44 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/TorsionFit/workflow.py @@ -0,0 +1,501 @@ +"""Usage: run the torsion scan and fitting workflow.""" + +from __future__ import annotations + +import os +from copy import deepcopy +from pathlib import Path +from typing import Callable + +import numpy as np +from ase import Atoms + +from ..mechanics import build_mm_topology_cache, evaluate_mm_energy +from ..readparm import CorrectionParameterSet +from ..runtime import copy_thresholds, parmfit_work_prefix +from ..Scan import run_silent_scan +from ..QMInterface.calculator import QMExternalCalculator +from .topology import ( + normalize_center_bond, + representative_dihedral_for_center_bond, + resolve_torsion_center_bonds, +) +from .fit import run_loss_mode +from .records import TorsionScanData, TorsionScanRuntime, TorsionWorkflowResult +from .ensemble import build_torsion_local_ensemble +from .scanio import HARTREE_TO_KCAL_MOL, read_scan_xyz +from .config import TorsionFitParams +from .report import format_torsion_stage1_lines, format_torsion_stage2_lines + + +_LOSS_MODE_MM_ORIG_FILTER_KCAL = 50.0 + + +def _scan_output_paths(output: str, center_bond: tuple[int, int]) -> tuple[str, str]: + center = normalize_center_bond(center_bond) + prefix = f"{parmfit_work_prefix(output, 'torsionfit')}_torsionfit_{center[0]}-{center[1]}" + return prefix + ".out", prefix + "_scan_final.xyz" + + +def _qm_scan_output_paths(output: str, center_bond: tuple[int, int], qm_mode: int) -> tuple[str, str]: + center = normalize_center_bond(center_bond) + tag = "mode3_qm_torsionfit" if int(qm_mode) == 3 else "qm_torsionfit" + prefix = f"{parmfit_work_prefix(output, 'torsionfit')}_{tag}_{center[0]}-{center[1]}" + return prefix + ".out", prefix + "_scan_final.xyz" + + +def _expected_scan_angles( + atoms: Atoms, + params: TorsionFitParams, + representative_dihedral: tuple[int, int, int, int], +) -> np.ndarray: + atom_indices = [int(atom) - 1 for atom in representative_dihedral] + initial_angle = float(atoms.get_dihedral(*atom_indices)) + step = float(params.torsion_step_deg) + return np.asarray([initial_angle + step * idx for idx in range(int(params.torsion_steps) + 1)], dtype=float) + + +def _read_cached_scan_if_valid( + scan_xyz: str, + atoms: Atoms, + params: TorsionFitParams, + representative_dihedral: tuple[int, int, int, int], +) -> TorsionScanData | None: + if not os.path.isfile(scan_xyz): + return None + try: + scan_data = read_scan_xyz(scan_xyz) + except Exception: + return None + + expected_count = int(params.torsion_steps) + 1 + if len(scan_data.frames) != expected_count: + return None + + expected_symbols = atoms.get_chemical_symbols() + for frame in scan_data.frames: + if len(frame) != len(expected_symbols) or frame.get_chemical_symbols() != expected_symbols: + return None + + expected_angles = _expected_scan_angles(atoms, params, representative_dihedral) + cached_angles = np.asarray(scan_data.angles_deg, dtype=float) + if cached_angles.shape != expected_angles.shape: + return None + if not np.allclose(cached_angles, expected_angles, rtol=0.0, atol=1.0e-2): + return None + return scan_data + + +def _run_center_bond_scan( + atoms: Atoms, + output: str, + params: TorsionFitParams, + runtime: TorsionScanRuntime, + center_bond: tuple[int, int], + representative_dihedral: tuple[int, int, int, int], +) -> str: + scan_output, _ = _scan_output_paths(output, center_bond) + result = run_silent_scan( + output=scan_output, + atoms=atoms, + constraints=[[*representative_dihedral, params.torsion_step_deg, params.torsion_steps]], + params=runtime.to_scan_params(), + method=runtime.backend, + constraint_mode=runtime.constraint_mode, + ) + return result.xyz_path + + +def _scan_has_qm(path: str, qm_mode: int | None = None) -> bool: + if not os.path.isfile(path): + return False + with open(path, "r", encoding="utf-8", errors="replace") as handle: + while True: + natoms_line = handle.readline() + if natoms_line == "": + return False + if not natoms_line.strip(): + continue + try: + natoms = int(natoms_line.strip()) + except ValueError: + return False + comment = handle.readline() + for _ in range(natoms): + handle.readline() + if "Reference = QM" not in comment: + return False + if qm_mode is None: + return True + return f"Reference = QM mode={int(qm_mode)}" in comment + + +def _write_qm_scan_xyz( + path: str, + *, + angles_deg: np.ndarray, + energies_hartree: np.ndarray, + frames: list[Atoms], + qm_mode: int, + geometry: str, +) -> None: + with open(path, "w", encoding="utf-8") as handle: + for index, (angle_deg, energy_hartree, frame) in enumerate( + zip(angles_deg, energies_hartree, frames, strict=True), + start=1, + ): + handle.write(f"{len(frame)}\n") + handle.write( + f"Scanning combination {index}/{len(frames)}: [{float(angle_deg):.4f}] " + f"Reference = QM mode={int(qm_mode)} Geometry = {geometry} " + f"Energy = {float(energy_hartree):.10f}\n" + ) + for symbol, (x_coord, y_coord, z_coord) in zip( + frame.get_chemical_symbols(), + np.asarray(frame.get_positions(), dtype=float), + strict=True, + ): + handle.write(f"{symbol:2s} {float(x_coord): .10f} {float(y_coord): .10f} {float(z_coord): .10f}\n") + + +def _apply_qm_scan( + *, + scan_data: TorsionScanData, + scan_xyz: str, + output: str, + center_bond: tuple[int, int], + representative_dihedral: tuple[int, int, int, int], + qm_runner, + qm_mode: int, + use_sp: bool, +) -> TorsionScanData: + center = normalize_center_bond(center_bond) + work_prefix = Path(parmfit_work_prefix(output, "qm")) + work_dir = work_prefix.parent / "opt" / f"{work_prefix.name}_qm_torsionfit_{center[0]}-{center[1]}" + qm_frames: list[Atoms] = [] + qm_energies: list[float] = [] + angles = np.asarray(scan_data.angles_deg, dtype=float) + previous_wfn = getattr(qm_runner, "last_wfn_path", None) + for point_index, (angle_deg, frame) in enumerate(zip(angles, scan_data.frames, strict=True), start=1): + prefix = str(work_dir / f"point_{point_index:03d}") + if qm_mode == 1: + energy_result = qm_runner.single_point( + frame, + prefix, + wfn_path=previous_wfn, + ) + qm_frames.append(frame.copy()) + previous_wfn = energy_result.wfn_path + else: + result = qm_runner.constrained_torsion_opt( + frame, + prefix, + torsion=representative_dihedral, + torsion_angle_deg=float(angle_deg), + wfn_path=previous_wfn, + ) + energy_result = result + if use_sp: + energy_result = qm_runner.single_point( + result.atoms, + f"{prefix}_sp", + wfn_path=result.wfn_path, + ) + qm_frames.append(result.atoms) + previous_wfn = result.wfn_path + qm_energies.append(float(energy_result.energy_hartree)) + _write_qm_scan_xyz( + scan_xyz, + angles_deg=angles, + energies_hartree=np.asarray(qm_energies, dtype=float), + frames=qm_frames, + qm_mode=qm_mode, + geometry="MLIP scan" if int(qm_mode) == 1 else "QM constrained opt", + ) + qm_kcal = np.asarray(qm_energies, dtype=float) * HARTREE_TO_KCAL_MOL + ref_idx = int(np.argmin(qm_kcal)) + return TorsionScanData( + angles_deg=angles.copy(), + qm_hartree=np.asarray(qm_energies, dtype=float), + qm_kcal=qm_kcal, + frames=qm_frames, + source_path=str(scan_xyz), + ref_idx=ref_idx, + qm_rel=qm_kcal - qm_kcal[ref_idx], + ) + + +def _run_qm_projected_scan( + atoms: Atoms, + output: str, + params: TorsionFitParams, + runtime: TorsionScanRuntime, + center_bond: tuple[int, int], + representative_dihedral: tuple[int, int, int, int], + qm_runner, + use_sp: bool, +) -> str: + center = normalize_center_bond(center_bond) + scan_output, scan_xyz = _qm_scan_output_paths(output, center_bond, 3) + scan_atoms = atoms.copy() + scan_atoms.info = dict(atoms.info) + copy_thresholds(atoms, scan_atoms) + work_prefix = Path(parmfit_work_prefix(output, "qm")) + qm_work_dir = work_prefix.parent / "opt" / f"{work_prefix.name}_mode3_qm_torsionfit_{center[0]}-{center[1]}" + scan_atoms.calc = QMExternalCalculator( + qm_runner, + work_dir=qm_work_dir, + wfn_path=getattr(qm_runner, "last_wfn_path", None), + ) + result = run_silent_scan( + output=scan_output, + atoms=scan_atoms, + constraints=[[*representative_dihedral, params.torsion_step_deg, params.torsion_steps]], + params=runtime.to_scan_params(), + method=runtime.backend, + constraint_mode="projected", + ) + scan_data = read_scan_xyz(result.xyz_path) + energies = np.asarray(scan_data.qm_hartree, dtype=float) + previous_wfn = getattr(scan_atoms.calc, "last_wfn_path", getattr(qm_runner, "last_wfn_path", None)) + if use_sp: + sp_energies = [] + for point_index, frame in enumerate(scan_data.frames, start=1): + prefix = str(qm_work_dir / f"point_{point_index:03d}_sp") + result_sp = qm_runner.single_point(frame, prefix, wfn_path=previous_wfn) + sp_energies.append(float(result_sp.energy_hartree)) + previous_wfn = result_sp.wfn_path + energies = np.asarray(sp_energies, dtype=float) + _write_qm_scan_xyz( + result.xyz_path, + angles_deg=np.asarray(scan_data.angles_deg, dtype=float), + energies_hartree=energies, + frames=list(scan_data.frames), + qm_mode=3, + geometry="QM projected scan", + ) + return scan_xyz + + +def _filtered_scan_data(scan_data: TorsionScanData, keep_mask: np.ndarray) -> TorsionScanData: + mask = np.asarray(keep_mask, dtype=bool) + if mask.ndim != 1 or mask.shape[0] != len(scan_data.frames): + raise ValueError("Scan-point filter mask must match the scan length.") + if np.all(mask): + return scan_data + + qm_hartree = np.asarray(scan_data.qm_hartree, dtype=float)[mask] + qm_kcal = np.asarray(scan_data.qm_kcal, dtype=float)[mask] + angles_deg = np.asarray(scan_data.angles_deg, dtype=float)[mask] + frames = [frame for frame, keep in zip(scan_data.frames, mask) if keep] + ref_idx = int(np.argmin(qm_kcal)) + return TorsionScanData( + angles_deg=angles_deg, + qm_hartree=qm_hartree, + qm_kcal=qm_kcal, + frames=frames, + source_path=scan_data.source_path, + ref_idx=ref_idx, + qm_rel=qm_kcal - qm_kcal[ref_idx], + ) + + +def _filter_loss_mode_scan_points( + scan_data: TorsionScanData, + original_parameter_set: CorrectionParameterSet, + center_bond: tuple[int, int], + *, + topology_cache=None, +) -> tuple[TorsionScanData, str | None, np.ndarray]: + mm_orig_total = np.asarray( + [evaluate_mm_energy(atoms, original_parameter_set, topology_cache=topology_cache).total for atoms in scan_data.frames], + dtype=float, + ) + mm_orig_filter_rel = mm_orig_total - float(np.min(mm_orig_total)) + keep_mask = np.asarray(mm_orig_filter_rel <= _LOSS_MODE_MM_ORIG_FILTER_KCAL, dtype=bool) + if np.all(keep_mask): + mm_orig_report_rel = mm_orig_total - mm_orig_total[int(scan_data.ref_idx)] + return scan_data, None, mm_orig_report_rel + + dropped_angles = np.asarray(scan_data.angles_deg, dtype=float)[~keep_mask] + filtered = _filtered_scan_data(scan_data, keep_mask) + filtered_mm_orig_total = mm_orig_total[keep_mask] + mm_orig_report_rel = filtered_mm_orig_total - filtered_mm_orig_total[int(filtered.ref_idx)] + warning = ( + f"loss scan filter: center bond {normalize_center_bond(center_bond)} dropped " + f"{int(np.count_nonzero(~keep_mask))} point(s) with MM_orig_rel > {_LOSS_MODE_MM_ORIG_FILTER_KCAL:.1f} " + f"at angles [{', '.join(f'{float(angle):.4f}' for angle in dropped_angles)}]" + ) + return filtered, warning, mm_orig_report_rel + + +def run_torsion_workflow( + *, + atoms: Atoms, + output: str, + parameter_set: CorrectionParameterSet, + original_parameter_set: CorrectionParameterSet | None = None, + params: TorsionFitParams, + runtime: TorsionScanRuntime, + center_bond_filter: Callable[[tuple[int, int]], bool] | None = None, + mobile_atoms=None, + qm_runner=None, + log_info: Callable[[list[str]], None] | None = None, +) -> TorsionWorkflowResult: + base_parameter_set = deepcopy(parameter_set) + original_parameter_set = deepcopy(original_parameter_set) if original_parameter_set is not None else deepcopy(base_parameter_set) + if not params.enabled: + if log_info is not None: + log_info(format_torsion_stage1_lines(params, [])) + log_info(["\n[Stage 2] Running stage-2 global torsion refinement...\n"]) + log_info(format_torsion_stage2_lines(params, [])) + return TorsionWorkflowResult( + stage1_parameter_set=None, + final_parameter_set=deepcopy(base_parameter_set), + ) + + topology_cache = build_mm_topology_cache(base_parameter_set) + center_bonds, warnings = resolve_torsion_center_bonds( + base_parameter_set, + params, + topology_cache=topology_cache, + ) + if center_bond_filter is not None: + center_bonds = [bond for bond in center_bonds if center_bond_filter(normalize_center_bond(bond))] + if not center_bonds: + empty_result = deepcopy(base_parameter_set) + if log_info is not None: + log_info(format_torsion_stage1_lines(params, warnings, has_center_bonds=False)) + log_info(["\n[Stage 2] Running stage-2 global torsion refinement...\n"]) + log_info(format_torsion_stage2_lines(params, [], has_center_bonds=False)) + return TorsionWorkflowResult( + stage1_parameter_set=empty_result, + final_parameter_set=deepcopy(empty_result), + center_bonds=[], + warnings=warnings, + ) + + scan_data_map = {} + scan_xyz_map: dict[tuple[int, int], str] = {} + scan_mm_orig_rel_map: dict[tuple[int, int], np.ndarray] = {} + original_topology_cache = build_mm_topology_cache(original_parameter_set) + + for center_bond in center_bonds: + representative = representative_dihedral_for_center_bond( + base_parameter_set, + center_bond, + topology_cache=topology_cache, + ) + _, mlip_scan_xyz = _scan_output_paths(output, center_bond) + qm_config = getattr(qm_runner, "config", None) if qm_runner is not None else None + qm_mode = int(getattr(qm_config, "qm_mode", 2)) if qm_config is not None else None + use_sp = bool( + qm_config is not None + and str(getattr(qm_config, "sp_level", "")).strip() + != str(getattr(qm_config, "opt_level", "")).strip() + ) + if qm_runner is not None and int(qm_mode) == 3: + _, scan_xyz = _qm_scan_output_paths(output, center_bond, 3) + scan_data = _read_cached_scan_if_valid(scan_xyz, atoms, params, representative.atoms) + if scan_data is not None and not _scan_has_qm(scan_xyz, 3): + scan_data = None + if scan_data is not None: + if log_info is not None: + log_info([f"reuse existing torsion scan xyz: {scan_xyz}\n"]) + else: + scan_xyz = _run_qm_projected_scan( + atoms, + output, + params, + runtime, + center_bond, + representative.atoms, + qm_runner, + use_sp, + ) + scan_data = read_scan_xyz(scan_xyz) + else: + scan_xyz = mlip_scan_xyz + scan_data = _read_cached_scan_if_valid(mlip_scan_xyz, atoms, params, representative.atoms) + if scan_data is not None and _scan_has_qm(mlip_scan_xyz): + scan_data = None + if scan_data is not None: + if log_info is not None: + log_info([f"reuse existing torsion scan xyz: {scan_xyz}\n"]) + else: + scan_xyz = _run_center_bond_scan( + atoms, + output, + params, + runtime, + center_bond, + representative.atoms, + ) + scan_data = read_scan_xyz(scan_xyz) + if qm_runner is not None and int(qm_mode) in {1, 2}: + _, qm_scan_xyz = _qm_scan_output_paths(output, center_bond, int(qm_mode)) + qm_scan_data = _read_cached_scan_if_valid(qm_scan_xyz, atoms, params, representative.atoms) + if qm_scan_data is not None and not _scan_has_qm(qm_scan_xyz, qm_mode): + qm_scan_data = None + if qm_scan_data is None: + qm_scan_data = _apply_qm_scan( + scan_data=scan_data, + scan_xyz=qm_scan_xyz, + output=output, + center_bond=center_bond, + representative_dihedral=representative.atoms, + qm_runner=qm_runner, + qm_mode=int(qm_mode), + use_sp=use_sp, + ) + scan_data = qm_scan_data + scan_xyz = qm_scan_xyz + scan_data, warning, mm_orig_rel = _filter_loss_mode_scan_points( + scan_data, + original_parameter_set, + center_bond, + topology_cache=original_topology_cache, + ) + if warning is not None: + warnings.append(warning) + scan_data_map[normalize_center_bond(center_bond)] = scan_data + scan_xyz_map[normalize_center_bond(center_bond)] = scan_xyz + scan_mm_orig_rel_map[normalize_center_bond(center_bond)] = np.asarray(mm_orig_rel, dtype=float) + + ensemble_result = None + if params.torsion_ensemble: + ensemble_result = build_torsion_local_ensemble( + atoms=atoms, + parameter_set=base_parameter_set, + center_bonds=center_bonds, + scan_data_map=scan_data_map, + params=params, + output=output, + mobile_atoms=mobile_atoms, + log_info=log_info, + ) + warnings.extend(ensemble_result.warnings) + + if log_info is not None and warnings: + log_info(format_torsion_stage1_lines(params, warnings)) + + loss_kwargs = { + "base_parameter_set": base_parameter_set, + "original_parameter_set": original_parameter_set, + "center_bonds": center_bonds, + "scan_data_map": scan_data_map, + "scan_xyz_map": scan_xyz_map, + "scan_mm_orig_rel_map": scan_mm_orig_rel_map, + "params": params, + "topology_cache": topology_cache, + "log_info": log_info, + } + if ensemble_result is not None: + loss_kwargs["ensemble_result"] = ensemble_result + result = run_loss_mode(**loss_kwargs) + + result.warnings = list(warnings) + result.center_bonds = [normalize_center_bond(bond) for bond in center_bonds] + result.scan_xyz = dict(scan_xyz_map) + result.ensemble_xyz = dict(ensemble_result.xyz_paths) if ensemble_result is not None else {} + return result diff --git a/maple/function/dispatcher/parmfit/utils/__init__.py b/maple/function/dispatcher/parmfit/utils/__init__.py new file mode 100644 index 00000000..9fa4fbb0 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/__init__.py @@ -0,0 +1 @@ +"""Usage: group shared parmfit utility modules without re-exporting internals.""" diff --git a/maple/function/dispatcher/parmfit/utils/amber_data.py b/maple/function/dispatcher/parmfit/utils/amber_data.py new file mode 100644 index 00000000..69192f28 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/amber_data.py @@ -0,0 +1,56 @@ +"""Locate the AmberTools data tree supplied by the user's environment.""" + +from __future__ import annotations + +import os +from pathlib import Path +import shutil + + +def _candidate_data_dirs() -> list[tuple[str, Path]]: + candidates: list[tuple[str, Path]] = [] + amberhome = os.environ.get("AMBERHOME") + if amberhome: + candidates.append(("AMBERHOME", Path(amberhome).expanduser() / "dat" / "leap")) + + tleap = shutil.which("tleap") + if tleap: + candidates.append(("tleap executable", Path(tleap).absolute().parent.parent / "dat" / "leap")) + + conda_prefix = os.environ.get("CONDA_PREFIX") + if conda_prefix: + candidates.append(("CONDA_PREFIX", Path(conda_prefix).expanduser() / "dat" / "leap")) + + unique: list[tuple[str, Path]] = [] + seen: set[Path] = set() + for source, path in candidates: + normalized = path.absolute() + if normalized in seen: + continue + seen.add(normalized) + unique.append((source, normalized)) + return unique + + +def amber_data_dir() -> Path: + """Return an AmberTools ``dat/leap`` directory containing lib and parm.""" + + candidates = _candidate_data_dirs() + for _source, path in candidates: + if (path / "lib").is_dir() and (path / "parm").is_dir(): + return path + + checked = ", ".join(f"{source}={path}" for source, path in candidates) or "no candidates" + raise FileNotFoundError( + "AmberTools force-field data were not found. Source amber.sh so AMBERHOME is set, " + "or activate an AmberTools conda environment containing dat/leap. " + f"Checked: {checked}." + ) + + +def amber_lib_dir() -> Path: + return amber_data_dir() / "lib" + + +def amber_parm_dir() -> Path: + return amber_data_dir() / "parm" diff --git a/maple/function/dispatcher/parmfit/utils/amber_templates.py b/maple/function/dispatcher/parmfit/utils/amber_templates.py new file mode 100644 index 00000000..73acbe31 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/amber_templates.py @@ -0,0 +1,247 @@ +"""Amber residue-template loading for PDB graph matching.""" + +from __future__ import annotations + +from collections import Counter, defaultdict +from dataclasses import dataclass +from functools import lru_cache +import math +from pathlib import Path +import re +import shlex + +from ase.data import atomic_numbers, chemical_symbols + +from .amber_data import amber_lib_dir + + +_SECTION_RE = re.compile(r"^!entry\.([^.]+)\.unit\.([a-z]+)") + + +def _resolve_element(atomic_number: int, atom_name: str) -> str | None: + """Resolve an upper-case element symbol for one Amber lib atom row. + + The lib record carries an atomic number, so a direct periodic-table lookup is + exact. A few legacy modified-nucleotide entries mark atoms with atomic number + -1; for those the element is taken from the leading letters of the atom name + and validated against the real periodic table rather than a hand-kept subset. + """ + if 0 < atomic_number < len(chemical_symbols): + return chemical_symbols[atomic_number].upper() + letters = "".join(character for character in atom_name if character.isalpha()) + for width in (2, 1): + candidate = letters[:width].capitalize() + if candidate and candidate in atomic_numbers: + return candidate.upper() + return None + + +@dataclass(frozen=True) +class AmberTemplateAtom: + name: str + amber_type: str + element: str + charge: float + xyz: tuple[float, float, float] + + +@dataclass(frozen=True) +class AmberResidueTemplate: + template_id: str + name: str + output_name: str + source: str + category: str + family: str + leaprc: str | None + atoms: tuple[AmberTemplateAtom, ...] + bonds: frozenset[tuple[int, int]] + connect: tuple[int, ...] + net_charge: int | float + + @property + def element_counts(self) -> tuple[tuple[str, int], ...]: + return tuple(sorted(Counter(atom.element for atom in self.atoms).items())) + + +class AmberTemplateRegistry: + def __init__(self, templates: list[AmberResidueTemplate]): + self.templates = tuple(templates) + by_name: dict[str, list[AmberResidueTemplate]] = defaultdict(list) + by_composition: dict[tuple[int, tuple[tuple[str, int], ...]], list[AmberResidueTemplate]] = defaultdict(list) + for template in templates: + by_name[template.name].append(template) + by_name[template.output_name].append(template) + key = (len(template.atoms), template.element_counts) + by_composition[key].append(template) + self._by_name = {name: tuple(dict.fromkeys(items)) for name, items in by_name.items()} + self._by_composition = {key: tuple(items) for key, items in by_composition.items()} + self._by_id = {template.template_id: template for template in templates} + + def templates_for_name(self, name: str) -> tuple[AmberResidueTemplate, ...]: + upper = str(name).strip().upper() + aliases = { + "HIS": ("HID", "HIE", "HIP"), + "ASP": ("ASP", "ASH"), + "GLU": ("GLU", "GLH"), + "LYS": ("LYS", "LYN"), + } + names = aliases.get(upper, (upper,)) + result: list[AmberResidueTemplate] = [] + for candidate in names: + result.extend(self._by_name.get(candidate, ())) + return tuple(dict.fromkeys(result)) + + def templates_for_elements(self, elements: list[str]) -> tuple[AmberResidueTemplate, ...]: + key = (len(elements), tuple(sorted(Counter(elements).items()))) + return self._by_composition.get(key, ()) + + def template_by_id(self, template_id: str) -> AmberResidueTemplate | None: + return self._by_id.get(template_id) + + +def _lib_dir() -> Path: + return amber_lib_dir() + + +def _read_sections(path: Path) -> dict[str, dict[str, list[str]]]: + entries: dict[str, dict[str, list[str]]] = defaultdict(lambda: defaultdict(list)) + current: tuple[str, str] | None = None + with path.open("r", encoding="utf-8", errors="replace") as handle: + for raw in handle: + line = raw.strip() + match = _SECTION_RE.match(line) + if match: + current = (match.group(1).upper(), match.group(2)) + continue + if current is not None and line and not line.startswith("!"): + entries[current[0]][current[1]].append(line) + return entries + + +def _output_name(name: str, category: str) -> str: + if category == "nterm" and name.startswith("N") and name not in {"NHE", "NME"}: + return name[1:] + if category == "cterm" and name.startswith("C"): + return name[1:] + return name + + +def _parse_template_file( + filename: str, + *, + category: str, + family: str, + leaprc: str | None, +) -> list[AmberResidueTemplate]: + path = _lib_dir() / filename + templates: list[AmberResidueTemplate] = [] + for name, sections in _read_sections(path).items(): + atom_rows = sections.get("atoms", ()) + if not atom_rows: + continue + positions = [tuple(float(value) for value in row.split()[:3]) for row in sections.get("positions", ())] + if len(positions) != len(atom_rows): + raise ValueError(f"Amber template {filename}:{name} has inconsistent atom and coordinate counts.") + atoms: list[AmberTemplateAtom] = [] + for row, xyz in zip(atom_rows, positions): + fields = shlex.split(row) + atomic_number = int(fields[6]) + element = _resolve_element(atomic_number, fields[0]) + if element is None: + raise ValueError( + f"Cannot resolve element for {filename}:{name}:{fields[0]} " + f"(atomic number {atomic_number}, name {fields[0]!r})." + ) + atoms.append( + AmberTemplateAtom( + name=fields[0], + amber_type=fields[1], + element=element, + charge=float(fields[7]), + xyz=xyz, + ) + ) + bonds = { + tuple(sorted((int(fields[0]) - 1, int(fields[1]) - 1))) + for row in sections.get("connectivity", ()) + if len(fields := row.split()) >= 2 + } + connect = tuple(int(row.split()[0]) - 1 for row in sections.get("connect", ()) if row.split()) + charge_sum = sum(atom.charge for atom in atoms) + rounded_charge = int(round(charge_sum)) + net_charge = rounded_charge if abs(charge_sum - rounded_charge) < 0.05 else charge_sum + template = AmberResidueTemplate( + template_id=f"{filename}:{category}:{name}", + name=name, + output_name=_output_name(name, category), + source=filename, + category=category, + family=family, + leaprc=leaprc, + atoms=tuple(atoms), + bonds=frozenset(bonds), + connect=connect, + net_charge=net_charge, + ) + _validate_template(template) + templates.append(template) + return templates + + +def _validate_template(template: AmberResidueTemplate) -> None: + atom_count = len(template.atoms) + if len({atom.name for atom in template.atoms}) != atom_count: + raise ValueError(f"Amber template {template.template_id} contains duplicate atom names.") + if any(index < 0 or index >= atom_count for bond in template.bonds for index in bond): + raise ValueError(f"Amber template {template.template_id} contains an invalid bond index.") + if any(left == right for left, right in template.bonds): + raise ValueError(f"Amber template {template.template_id} contains a self bond.") + if any(index < -1 or index >= atom_count for index in template.connect): + raise ValueError(f"Amber template {template.template_id} contains an invalid connection index.") + if any( + not math.isfinite(value) + for atom in template.atoms + for value in (*atom.xyz, atom.charge) + ): + raise ValueError(f"Amber template {template.template_id} contains non-finite parameters.") + if template.family == "protein" and not isinstance(template.net_charge, int): + raise ValueError(f"Amber protein template {template.template_id} has a non-integral net charge.") + + +@lru_cache(maxsize=2) +def load_amber_template_registry(prom: str = "ff14SB") -> AmberTemplateRegistry: + model = str(prom).strip().lower() + if model not in {"ff14sb", "ff19sb"}: + raise ValueError(f"Unsupported protein model {prom!r}; expected ff14SB or ff19SB.") + model = "ff19SB" if model == "ff19sb" else "ff14SB" + suffix = "19" if model == "ff19SB" else "12" + specifications = ( + (f"amino{suffix}.lib", "internal", "protein", f"leaprc.protein.{model}"), + ("aminont12.lib", "nterm", "protein", f"leaprc.protein.{model}"), + ("aminoct12.lib", "cterm", "protein", f"leaprc.protein.{model}"), + # Modified protein residues intentionally remain on the NCAA route. + ("nucleic12.lib", "nucleic", "nucleic", None), + ("all_modrna08.lib", "modified", "nucleic", None), + ) + templates: list[AmberResidueTemplate] = [] + for filename, category, family, leaprc in specifications: + templates.extend(_parse_template_file(filename, category=category, family=family, leaprc=leaprc)) + return AmberTemplateRegistry(templates) + + +def required_template_leaprcs(residues: list[dict], prom: str = "ff14SB") -> list[str]: + registry = load_amber_template_registry(prom) + base = f"leaprc.protein.{prom}" + leaprcs: list[str] = [] + for residue in residues: + template = registry.template_by_id(str(residue.get("template_id", ""))) + if ( + template is None + or template.family != "protein" + or template.leaprc in {None, base} + or template.leaprc in leaprcs + ): + continue + leaprcs.append(template.leaprc) + return leaprcs diff --git a/maple/function/dispatcher/parmfit/utils/capping.py b/maple/function/dispatcher/parmfit/utils/capping.py new file mode 100644 index 00000000..e6249728 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/capping.py @@ -0,0 +1,341 @@ +"""Usage: build ACE/NME caps and glycine bridge residues for parmfit models.""" + +from __future__ import annotations + +import numpy as np + +from .structure import ( + BOND_C_CH3_ACE, + BOND_C_H, + BOND_C_N_AMIDE, + BOND_C_O, + BOND_N_CH3_NME, + BOND_N_H, + _norm, + arbitrary_perp, + copy_atom, + get_atom_xyz, + make_atom, + make_residue, + refresh_resid, + search_atom, + tetrahedral_h_dirs, + trigonal_pair, +) + +_ACE_METHYL_TEMPLATE_NAMES = ("HA", "CB", "N", "HA2", "HA3") +_NME_METHYL_TEMPLATE_NAMES = ("HA", "CB", "C", "HA2", "HA3") +_NME_HYDROGEN_NAMES = ("H", "HN", "H1", "HN1", "H2", "HN2", "H3", "HN3") +_GLY_ALPHA_HYDROGEN_NAMES = ("HA2", "HA3", "HA", "CB") + + +def _copy_named_atom( + source_residue: dict, + source_name: str, + serial: int, + target_name: str, + element: str, +) -> dict | None: + atom = search_atom(source_residue, source_name) + if atom is None: + return None + return copy_atom(atom, serial=serial, name=target_name, element=element) + + +def _append_hydrogen(residue: dict, name: str, anchor_xyz: np.ndarray, direction: np.ndarray, bond_length: float, serial: int) -> int: + residue["atoms"].append(make_atom(serial, name, "H", anchor_xyz + _norm(direction) * bond_length)) + return serial + 1 + + +def _build_ace_cap_ideal(target: dict, next_serial: int) -> tuple[dict, int]: + n_atom = search_atom(target, "N") + ca_atom = search_atom(target, "CA") + c_atom = search_atom(target, "C") + if n_atom is None or ca_atom is None or c_atom is None: + raise ValueError("ACE ideal cap requires target backbone atoms N, CA, and C.") + + n_xyz = get_atom_xyz(n_atom) + ca_xyz = get_atom_xyz(ca_atom) + c_xyz = get_atom_xyz(c_atom) + c_ace_xyz = n_xyz + _norm(n_xyz - ca_xyz) * BOND_C_N_AMIDE + o_dir, ch3_dir = trigonal_pair(n_xyz - c_ace_xyz, c_xyz - c_ace_xyz) + + atoms = [ + make_atom(next_serial, "CMA", "C", c_ace_xyz + ch3_dir * BOND_C_CH3_ACE), + make_atom(next_serial + 1, "CAC", "C", c_ace_xyz), + make_atom(next_serial + 2, "OAC", "O", c_ace_xyz + o_dir * BOND_C_O), + ] + residue = make_residue(target["chain"], target["resseq"] - 1, target["icode"], "ACE", atoms) + return residue, next_serial + 3 + + +def _build_nme_cap_ideal(target: dict, next_serial: int) -> tuple[dict, int]: + c_atom = search_atom(target, "C") + ca_atom = search_atom(target, "CA") + o_atom = search_atom(target, "O") + if c_atom is None or ca_atom is None or o_atom is None: + raise ValueError("NME ideal cap requires target backbone atoms C, CA, and O.") + + c_xyz = get_atom_xyz(c_atom) + ca_xyz = get_atom_xyz(ca_atom) + o_xyz = get_atom_xyz(o_atom) + n_nme_xyz = c_xyz + _norm(c_xyz - ca_xyz) * BOND_C_N_AMIDE + ch3_dir, hn_dir = trigonal_pair(c_xyz - n_nme_xyz, o_xyz - n_nme_xyz) + + atoms = [ + make_atom(next_serial, "NNM", "N", n_nme_xyz), + make_atom(next_serial + 1, "CNM", "C", n_nme_xyz + ch3_dir * BOND_N_CH3_NME), + make_atom(next_serial + 2, "HNM", "H", n_nme_xyz + hn_dir * BOND_N_H), + ] + residue = make_residue(target["chain"], target["resseq"] + 1, target["icode"], "NME", atoms) + return residue, next_serial + 3 + + +def build_ace_cap(target: dict, next_serial: int, prev_residue: dict | None = None) -> tuple[dict, int]: + if prev_residue is not None: + cma_atom = _copy_named_atom(prev_residue, "CA", next_serial, "CMA", "C") + cac_atom = _copy_named_atom(prev_residue, "C", next_serial + 1, "CAC", "C") + oac_atom = _copy_named_atom(prev_residue, "O", next_serial + 2, "OAC", "O") + if cma_atom is not None and cac_atom is not None and oac_atom is not None: + residue = make_residue(target["chain"], target["resseq"] - 1, target["icode"], "ACE", [cma_atom, cac_atom, oac_atom]) + next_serial += 3 + carbon_xyz = get_atom_xyz(cma_atom) + anchor_xyz = get_atom_xyz(cac_atom) + directions: list[np.ndarray] = [] + for atom_name in _ACE_METHYL_TEMPLATE_NAMES: + atom = search_atom(prev_residue, atom_name) + if atom is None: + continue + direction = get_atom_xyz(atom) - carbon_xyz + if float(np.linalg.norm(direction)) < 1.0e-8: + continue + normalized = _norm(direction) + if any(abs(float(np.dot(normalized, existing))) >= 0.95 for existing in directions): + continue + directions.append(normalized) + if len(directions) == 3: + break + + axis = anchor_xyz - carbon_xyz + hint = directions[0] if directions else None + for fallback in tetrahedral_h_dirs(axis, hint_vec=hint): + if any(abs(float(np.dot(fallback, existing))) >= 0.95 for existing in directions): + continue + directions.append(fallback) + if len(directions) == 3: + break + if len(directions) < 3: + basis = arbitrary_perp(_norm(axis)) + if not any(abs(float(np.dot(basis, existing))) >= 0.95 for existing in directions): + directions.append(basis) + if len(directions) < 3: + directions.append(-directions[0] if directions else arbitrary_perp(_norm(axis))) + + for index, direction in enumerate(directions[:3], start=1): + next_serial = _append_hydrogen(residue, f"H{index}A", carbon_xyz, direction, BOND_C_H, next_serial) + refresh_resid(residue) + return residue, next_serial + + residue, next_serial = _build_ace_cap_ideal(target, next_serial) + carbon_atom = search_atom(residue, "CMA") + anchor_atom = search_atom(residue, "CAC") + if carbon_atom is not None and anchor_atom is not None: + carbon_xyz = get_atom_xyz(carbon_atom) + anchor_xyz = get_atom_xyz(anchor_atom) + directions: list[np.ndarray] = [] + axis = anchor_xyz - carbon_xyz + for fallback in tetrahedral_h_dirs(axis): + if any(abs(float(np.dot(fallback, existing))) >= 0.95 for existing in directions): + continue + directions.append(fallback) + if len(directions) == 3: + break + if len(directions) < 3: + basis = arbitrary_perp(_norm(axis)) + if not any(abs(float(np.dot(basis, existing))) >= 0.95 for existing in directions): + directions.append(basis) + if len(directions) < 3: + directions.append(-directions[0] if directions else arbitrary_perp(_norm(axis))) + for index, direction in enumerate(directions[:3], start=1): + next_serial = _append_hydrogen(residue, f"H{index}A", carbon_xyz, direction, BOND_C_H, next_serial) + refresh_resid(residue) + return residue, next_serial + + +def build_nme_cap(target: dict, next_serial: int, next_residue: dict | None = None) -> tuple[dict, int]: + if next_residue is not None: + nnm_atom = _copy_named_atom(next_residue, "N", next_serial, "NNM", "N") + cnm_atom = _copy_named_atom(next_residue, "CA", next_serial + 1, "CNM", "C") + if nnm_atom is not None and cnm_atom is not None: + residue = make_residue(target["chain"], target["resseq"] + 1, target["icode"], "NME", [nnm_atom, cnm_atom]) + next_serial += 2 + nnm_xyz = get_atom_xyz(nnm_atom) + for atom_name in _NME_HYDROGEN_NAMES: + atom = search_atom(next_residue, atom_name) + if atom is None: + continue + residue["atoms"].append(copy_atom(atom, serial=next_serial, name="HNM", element="H")) + next_serial += 1 + break + if search_atom(residue, "HNM") is None and next_residue["resname"].upper() == "PRO": + atom = search_atom(next_residue, "CD") + if atom is not None: + direction = get_atom_xyz(atom) - nnm_xyz + if float(np.linalg.norm(direction)) >= 1.0e-8: + next_serial = _append_hydrogen(residue, "HNM", nnm_xyz, direction, BOND_N_H, next_serial) + + if search_atom(residue, "HNM") is None: + n_atom = search_atom(residue, "NNM") + ch3_atom = search_atom(residue, "CNM") + c_atom = search_atom(target, "C") + if n_atom is not None and ch3_atom is not None and c_atom is not None: + direction = -( + _norm(get_atom_xyz(c_atom) - get_atom_xyz(n_atom)) + + _norm(get_atom_xyz(ch3_atom) - get_atom_xyz(n_atom)) + ) + if float(np.linalg.norm(direction)) < 1.0e-8: + direction = arbitrary_perp(_norm(get_atom_xyz(ch3_atom) - get_atom_xyz(n_atom))) + next_serial = _append_hydrogen(residue, "HNM", get_atom_xyz(n_atom), direction, BOND_N_H, next_serial) + + cnm_xyz = get_atom_xyz(cnm_atom) + directions: list[np.ndarray] = [] + for atom_name in _NME_METHYL_TEMPLATE_NAMES: + atom = search_atom(next_residue, atom_name) + if atom is None: + continue + direction = get_atom_xyz(atom) - cnm_xyz + if float(np.linalg.norm(direction)) < 1.0e-8: + continue + normalized = _norm(direction) + if any(abs(float(np.dot(normalized, existing))) >= 0.95 for existing in directions): + continue + directions.append(normalized) + if len(directions) == 3: + break + + axis = nnm_xyz - cnm_xyz + hint = directions[0] if directions else None + for fallback in tetrahedral_h_dirs(axis, hint_vec=hint): + if any(abs(float(np.dot(fallback, existing))) >= 0.95 for existing in directions): + continue + directions.append(fallback) + if len(directions) == 3: + break + if len(directions) < 3: + basis = arbitrary_perp(_norm(axis)) + if not any(abs(float(np.dot(basis, existing))) >= 0.95 for existing in directions): + directions.append(basis) + if len(directions) < 3: + directions.append(-directions[0] if directions else arbitrary_perp(_norm(axis))) + + for index, direction in enumerate(directions[:3], start=1): + next_serial = _append_hydrogen(residue, f"H{index}M", cnm_xyz, direction, BOND_C_H, next_serial) + refresh_resid(residue) + return residue, next_serial + + residue, next_serial = _build_nme_cap_ideal(target, next_serial) + carbon_atom = search_atom(residue, "CNM") + anchor_atom = search_atom(residue, "NNM") + if carbon_atom is not None and anchor_atom is not None: + carbon_xyz = get_atom_xyz(carbon_atom) + anchor_xyz = get_atom_xyz(anchor_atom) + directions: list[np.ndarray] = [] + axis = anchor_xyz - carbon_xyz + for fallback in tetrahedral_h_dirs(axis): + if any(abs(float(np.dot(fallback, existing))) >= 0.95 for existing in directions): + continue + directions.append(fallback) + if len(directions) == 3: + break + if len(directions) < 3: + basis = arbitrary_perp(_norm(axis)) + if not any(abs(float(np.dot(basis, existing))) >= 0.95 for existing in directions): + directions.append(basis) + if len(directions) < 3: + directions.append(-directions[0] if directions else arbitrary_perp(_norm(axis))) + for index, direction in enumerate(directions[:3], start=1): + next_serial = _append_hydrogen(residue, f"H{index}M", carbon_xyz, direction, BOND_C_H, next_serial) + refresh_resid(residue) + return residue, next_serial + + +def build_gly_bridge(residue: dict, next_serial: int, prev_residue: dict | None = None) -> tuple[dict, int]: + n_atom = search_atom(residue, "N") + ca_atom = search_atom(residue, "CA") + c_atom = search_atom(residue, "C") + o_atom = search_atom(residue, "O") + if n_atom is None or ca_atom is None or c_atom is None or o_atom is None: + raise ValueError("GLY bridge requires residue backbone atoms N, CA, C, and O.") + + atoms = [ + copy_atom(n_atom, serial=next_serial, name="N", element="N"), + copy_atom(ca_atom, serial=next_serial + 1, name="CA", element="C"), + copy_atom(c_atom, serial=next_serial + 2, name="C", element="C"), + copy_atom(o_atom, serial=next_serial + 3, name="O", element="O"), + ] + next_serial += 4 + bridge = make_residue(residue["chain"], residue["resseq"], residue["icode"], "GLY", atoms, kind="protein") + + if residue["resname"].upper() != "PRO": + n_xyz = get_atom_xyz(search_atom(bridge, "N")) + for atom_name in _NME_HYDROGEN_NAMES: + atom = search_atom(residue, atom_name) + if atom is None: + continue + bridge["atoms"].append(copy_atom(atom, serial=next_serial, name="H", element="H")) + next_serial += 1 + break + if search_atom(bridge, "H") is None: + ca_xyz = get_atom_xyz(search_atom(bridge, "CA")) + ca_dir = _norm(ca_xyz - n_xyz) + prev_c_atom = search_atom(prev_residue, "C") if prev_residue is not None else None + if prev_c_atom is not None: + direction = -(ca_dir + _norm(get_atom_xyz(prev_c_atom) - n_xyz)) + else: + direction = -ca_dir + if float(np.linalg.norm(direction)) < 1.0e-8: + direction = arbitrary_perp(ca_dir) + bridge["atoms"].append(make_atom(next_serial, "H", "H", n_xyz + _norm(direction) * BOND_N_H)) + next_serial += 1 + + ca_xyz = get_atom_xyz(search_atom(bridge, "CA")) + alpha_h_directions: list[np.ndarray] = [] + for atom_name in _GLY_ALPHA_HYDROGEN_NAMES: + atom = search_atom(residue, atom_name) + if atom is None: + continue + direction = get_atom_xyz(atom) - ca_xyz + if float(np.linalg.norm(direction)) < 1.0e-8: + continue + normalized = _norm(direction) + if any(abs(float(np.dot(normalized, existing))) >= 0.95 for existing in alpha_h_directions): + continue + alpha_h_directions.append(normalized) + if len(alpha_h_directions) == 2: + break + + if len(alpha_h_directions) < 2: + n_dir = get_atom_xyz(n_atom) - ca_xyz + c_dir = get_atom_xyz(c_atom) - ca_xyz + fallback = -(n_dir + c_dir + sum(alpha_h_directions, np.zeros(3))) + if float(np.linalg.norm(fallback)) < 1.0e-8: + fallback = arbitrary_perp(_norm(n_dir + c_dir)) + if not any(abs(float(np.dot(_norm(fallback), direction))) >= 0.95 for direction in alpha_h_directions): + alpha_h_directions.append(_norm(fallback)) + if len(alpha_h_directions) < 2: + secondary = arbitrary_perp(_norm(get_atom_xyz(c_atom) - ca_xyz)) + if not any(abs(float(np.dot(secondary, direction))) >= 0.95 for direction in alpha_h_directions): + alpha_h_directions.append(secondary) + + for name, direction in zip(("HA2", "HA3"), alpha_h_directions[:2], strict=False): + next_serial = _append_hydrogen(bridge, name, ca_xyz, direction, BOND_C_H, next_serial) + + refresh_resid(bridge) + return bridge, next_serial + + +__all__ = [ + "build_ace_cap", + "build_gly_bridge", + "build_nme_cap", +] diff --git a/maple/function/dispatcher/parmfit/utils/chargefit.py b/maple/function/dispatcher/parmfit/utils/chargefit.py new file mode 100644 index 00000000..be8a97f6 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/chargefit.py @@ -0,0 +1,594 @@ +"""Shared atomic charge-source adapters for ParmFit workflows.""" + +from __future__ import annotations + +from copy import deepcopy +from dataclasses import dataclass, field, replace +import os +from pathlib import Path + +import numpy as np + +from . import interface, resp, runtime +from .interface import QMMethod +from .mlip_tools import ( + calculator_atomic_charges, + release_charge_calculator_cache, + resolve_charge_calculator, + resolve_charge_model_class, +) +from .model import flatten_model_atoms, model_to_atoms +from .mol2_tools import write_updated_mol2 +from .readparm import CorrectionParameterSet, parse_mol2 +from .runtime import parmfit_workdir, run_espgen, run_resp_stage +from .structure import get_resid_key + + +@dataclass +class ChargeFitConfig: + method: str = "none" + level: str = "HF/6-31G(d)" + route: str = "" + qm: QMMethod | None = None + + +@dataclass(frozen=True) +class ChargeFitResult: + method: str + charges: np.ndarray + target_charge: int + actual_charge: float + work_mol2: str + detail: str = "" + stderr: str = "" + files: dict[str, str] = field(default_factory=dict) + + +def build_charge_fit_config( + raw: dict, + *, + default_method: str, + default_level: str, + default_nproc: int, + default_mem: int, +) -> ChargeFitConfig: + method_value = str(raw.get("chg_fit", default_method)).strip() + method_key = method_value.lower() + method = method_key if method_key in {"none", "resp"} else method_value + config = ChargeFitConfig( + method=method, + level=str(raw.get("chg_level", default_level)).strip(), + route=str(raw.get("chg_route", "")).strip(), + ) + if method != "resp": + return config + + backend = str(raw.get("resp_backend", "gaussian")).strip().lower() + if backend != "gaussian": + raise ValueError( + f"Unsupported RESP backend {backend!r}; expected one of 'gaussian'." + ) + if "/" not in config.level: + raise ValueError( + f"RESP level {config.level!r} must use METHOD/BASIS syntax." + ) + theory, basis = (part.strip() for part in config.level.split("/", 1)) + if not theory or not basis: + raise ValueError( + f"RESP level {config.level!r} must use METHOD/BASIS syntax." + ) + config.qm = interface.set_method( + { + "theory": theory, + "basis": basis, + "route": config.route, + "nproc": raw.get("qm_nproc", default_nproc), + "mem": raw.get("qm_mem", default_mem), + }, + backend="gaussian", + ) + return config + + +def validated_charges(charges, atom_count: int) -> np.ndarray: + values = np.asarray(charges, dtype=float).reshape(-1) + if values.size != atom_count: + raise ValueError( + f"Atomic charges contain {values.size} values for {atom_count} atoms." + ) + if not np.all(np.isfinite(values)): + raise ValueError("Atomic charges must be finite.") + return values + + +def apply_atomic_charges( + parameter_set: CorrectionParameterSet, + charges, +) -> CorrectionParameterSet: + """Return a parameter-set copy carrying the fitted atomic charges.""" + values = validated_charges(charges, len(parameter_set.mol2.atoms)) + updated = deepcopy(parameter_set) + updated.mol2.atoms = [ + replace(atom, charge=float(values[index])) + for index, atom in enumerate(updated.mol2.atoms) + ] + for nonbond in updated.nonbonds: + nonbond.charge = float(values[nonbond.atom - 1]) + return updated + + +def build_resp_model( + atoms, + mol2_path: str, + *, + total_charge: int, + multiplicity: int, +) -> tuple[dict, list[tuple[int, int]]]: + """Build the one-residue model expected by the RESP writers.""" + topology = parse_mol2(mol2_path) + if len(topology.atoms) != len(atoms): + raise ValueError( + f"MOL2 contains {len(topology.atoms)} atoms but the charge target has {len(atoms)}." + ) + positions = np.asarray(atoms.get_positions(), dtype=float) + symbols = atoms.get_chemical_symbols() + model_atoms = [] + for index, (mol2_atom, symbol, xyz) in enumerate( + zip(topology.atoms, symbols, positions, strict=True), + start=1, + ): + model_atoms.append( + { + "serial": index, + "name": mol2_atom.name, + "element": str(symbol), + "xyz": np.asarray(xyz, dtype=float), + "charge": mol2_atom.charge, + "atom_type": mol2_atom.atom_type, + } + ) + residue = { + "resname": "MOL", + "chain": "_", + "resseq": 1, + "icode": "", + "kind": "ligand", + "atoms": model_atoms, + "coords": positions.copy(), + } + bond_pairs = [ + (topology.id_to_index[bond.atom1], topology.id_to_index[bond.atom2]) + for bond in topology.bonds + ] + return ( + { + "name": Path(mol2_path).stem, + "charge": int(total_charge), + "mult": int(multiplicity), + "residues": [residue], + }, + bond_pairs, + ) + + +def _resp_paths(workdir: str) -> dict[str, str]: + root = Path(workdir) + return { + "gaussian_input": str(root / "resp.gjf"), + "esp": str(root / "resp.esp"), + "resp1_out": str(root / "resp1.out"), + "resp1_pch": str(root / "resp1.pch"), + "resp1_chg": str(root / "resp1.chg"), + "resp1_calc_esp": str(root / "resp1_calc.esp"), + "resp2_out": str(root / "resp2.out"), + "resp2_pch": str(root / "resp2.pch"), + "resp2_chg": str(root / "resp2.chg"), + "resp2_calc_esp": str(root / "resp2_calc.esp"), + } + + +def _fit_resp_charges( + atoms, + mol2_path: str, + workdir: str, + *, + total_charge: int, + multiplicity: int, + config: ChargeFitConfig, +) -> tuple[np.ndarray, dict[str, str]]: + if config.qm is None: + raise ValueError("RESP charge fitting requires a Gaussian QM configuration.") + model, bond_pairs = build_resp_model( + atoms, + mol2_path, + total_charge=total_charge, + multiplicity=multiplicity, + ) + paths = _resp_paths(workdir) + interface.prepare_gaussian_esp_input( + paths["gaussian_input"], + model, + total_charge=total_charge, + multiplicity=multiplicity, + decision=config.qm, + title="MAPLE Correction RESP", + ) + paths["gaussian_log"] = interface.run_gaussian( + paths["gaussian_input"], + config.qm, + ) + run_espgen(paths["gaussian_log"], paths["esp"]) + inputs = resp.write_resp_input_files( + workdir, + model, + total_charge=total_charge, + chgmod=0, + bond_pairs=bond_pairs, + ) + paths["resp1_in"] = inputs.resp1_in + paths["resp2_in"] = inputs.resp2_in + run_resp_stage( + workdir=workdir, + input_path=paths["resp1_in"], + output_path=paths["resp1_out"], + punch_path=paths["resp1_pch"], + charge_path=paths["resp1_chg"], + esp_path=paths["esp"], + calc_esp_path=paths["resp1_calc_esp"], + ) + run_resp_stage( + workdir=workdir, + input_path=paths["resp2_in"], + output_path=paths["resp2_out"], + punch_path=paths["resp2_pch"], + charge_path=paths["resp2_chg"], + esp_path=paths["esp"], + calc_esp_path=paths["resp2_calc_esp"], + qin_path=paths["resp1_chg"], + ) + charges = validated_charges( + resp.read_resp_charges(paths["resp2_chg"]), + len(atoms), + ) + return charges, paths + + +def fit_molecule_charges( + *, + output: str, + atoms, + source_mol2: str, + config: ChargeFitConfig, + route: str, + calculator_cache: dict | None = None, +) -> ChargeFitResult: + """Fit one molecule and materialize its token-preserving charged MOL2.""" + target_charge = int(atoms.info.get("charge", 0)) + multiplicity = int(atoms.info.get("mult", 1)) + raw_method = str(config.method).strip() + method_key = raw_method.lower() + geometry_mol2 = source_mol2 + files: dict[str, str] = {"input_mol2": source_mol2} + stderr = "" + + if method_key == "none": + topology = parse_mol2(source_mol2) + charges = np.asarray([atom.charge for atom in topology.atoms], dtype=float) + method = "input" + detail = "none" + else: + # parmfit_workdir creates the directory, so only ask for it on the paths + # that actually write into it. + workdir = parmfit_workdir(output, "chargefit") + geometry_mol2 = write_updated_mol2( + source_mol2, + os.path.join(workdir, f"{route}_input.mol2"), + positions=atoms.get_positions(), + ) + files["input_mol2"] = geometry_mol2 + + if method_key == "resp": + charges, resp_files = _fit_resp_charges( + atoms, + geometry_mol2, + workdir, + total_charge=target_charge, + multiplicity=multiplicity, + config=config, + ) + files.update(resp_files) + method = "resp" + detail = config.level + elif method_key != "none": + try: + active_calculator = getattr(atoms, "calc", None) + canonical, calculator_class = resolve_charge_model_class( + raw_method, + device=getattr(active_calculator, "device", None), + output=output, + ) + except ValueError: + charges, antechamber_mol2, stderr = runtime.run_antechamber_charge_method( + geometry_mol2, + workdir, + method=raw_method, + total_charge=target_charge, + multiplicity=multiplicity, + ) + files["antechamber_mol2"] = antechamber_mol2 + method = "antechamber" + detail = raw_method + else: + if "charges" not in tuple( + getattr(calculator_class, "implemented_properties", ()) + ): + raise ValueError( + f"MAPLE model {canonical!r} does not provide the ASE 'charges' property." + ) + if ( + target_charge != 0 or multiplicity != 1 + ) and not getattr(calculator_class, "SUPPORTS_CHARGE_MULT", False): + raise ValueError( + f"MAPLE model {canonical!r} cannot evaluate charges for " + f"charge={target_charge}, multiplicity={multiplicity}." + ) + owns_cache = calculator_cache is None + cache = {} if owns_cache else calculator_cache + calculator = cache.get(canonical) + if calculator is None: + calculator, canonical = resolve_charge_calculator( + canonical, + atoms=atoms, + output=output, + ) + cache[canonical] = calculator + try: + charges = calculator_atomic_charges( + calculator, + atoms, + model_name=canonical, + ) + finally: + calculator = None + if owns_cache: + release_charge_calculator_cache( + cache, + active_calculators=(active_calculator,), + ) + method = "model" + detail = canonical + + charges = validated_charges(charges, len(atoms)) + if method_key == "none": + # Nothing was fitted, and the exporters take the geometry from `atoms`, + # so a rewritten copy of the input would carry no information. + charged_mol2 = source_mol2 + else: + charged_mol2 = write_updated_mol2( + source_mol2, + os.path.join(workdir, f"{route}_charged.mol2"), + positions=atoms.get_positions(), + charges=charges, + ) + files["charged_mol2"] = charged_mol2 + return ChargeFitResult( + method=method, + charges=charges, + target_charge=target_charge, + actual_charge=float(charges.sum()), + work_mol2=charged_mol2, + detail=detail, + stderr=stderr, + files=files, + ) + + +def apply_model_charges(model: dict, charges) -> dict: + values = validated_charges(charges, len(flatten_model_atoms(model))) + updated = deepcopy(model) + charge_index = 0 + for residue in updated["residues"]: + for atom in sorted(residue["atoms"], key=lambda item: item["serial"]): + atom["charge"] = float(values[charge_index]) + charge_index += 1 + return updated + + +def _write_multiconformer_charge_outputs( + *, + output: str, + representative_model: dict, + bond_pairs: list[tuple[int, int]], + charges: np.ndarray, + prom: str, +) -> tuple[str, str]: + workdir = parmfit_workdir(output, "ncaa") + base_name = Path(output).stem + target_chg = os.path.join(workdir, f"{base_name}_target.chg") + work_mol2 = os.path.join(workdir, f"{base_name}_capped.mol2") + with open(target_chg, "w", encoding="utf-8") as handle: + handle.write(" ".join(f"{charge:.10f}" for charge in charges)) + handle.write("\n") + charged_model = apply_model_charges(representative_model, charges) + resp.write_resp_mol2( + work_mol2, + charged_model, + bond_pairs, + prom=prom, + ) + return os.path.abspath(work_mol2), os.path.abspath(target_chg) + + +def fit_multiconformer_charges( + *, + output: str, + conformers: list[tuple[str, dict]], + representative_model: dict, + residue_key: tuple[str, int, str], + bond_pairs: list[tuple[int, int]], + total_charge: int, + multiplicity: int, + config: ChargeFitConfig, + source_atoms, + prom: str, + wfn_path: str | None = None, +) -> ChargeFitResult: + """Fit conformer charges and apply their per-atom mean to a representative.""" + representative_atoms = flatten_model_atoms(representative_model) + atom_count = len(representative_atoms) + residue_indices = [ + index + for index, (residue, _atom) in enumerate(representative_atoms) + if get_resid_key(residue) == residue_key + ] + raw_method = str(config.method).strip() + method_key = raw_method.lower() + files: dict[str, str] = {} + stderr_lines: list[str] = [] + + if method_key == "resp": + if config.qm is None: + raise ValueError("RESP charge fitting requires a Gaussian QM configuration.") + resp_result = runtime.run_multiconformer_resp( + output=output, + conformers=conformers, + representative_model=representative_model, + residue_key=residue_key, + bond_pairs=bond_pairs, + total_charge=total_charge, + multiplicity=multiplicity, + qm=config.qm, + prom=prom, + wfn_path=wfn_path, + ) + charges = validated_charges( + [ + atom["charge"] + for _residue, atom in flatten_model_atoms(resp_result.model) + ], + atom_count, + ) + files.update(resp_result.files) + files.update(resp_result.resp_files) + return ChargeFitResult( + method="resp", + charges=charges, + target_charge=int(total_charge), + actual_charge=float(charges[residue_indices].sum()), + work_mol2=resp_result.files["mol2"], + detail=config.level, + files=files, + ) + + active_calculator = getattr(source_atoms, "calc", None) + try: + canonical, calculator_class = resolve_charge_model_class( + raw_method, + device=getattr(active_calculator, "device", None), + output=output, + ) + except ValueError: + charge_sets = [] + for label, model in conformers: + workdir = parmfit_workdir( + output, + os.path.join("ncaa", str(label)), + ) + input_mol2 = os.path.join(workdir, "input.mol2") + resp.write_resp_mol2( + input_mol2, + model, + bond_pairs, + prom=prom, + ) + values, charged_mol2, stderr = runtime.run_antechamber_charge_method( + input_mol2, + workdir, + method=raw_method, + total_charge=total_charge, + multiplicity=multiplicity, + ) + charge_sets.append(validated_charges(values, atom_count)) + files[f"{label}_input_mol2"] = input_mol2 + files[f"{label}_antechamber_mol2"] = charged_mol2 + if stderr.strip(): + stderr_lines.append(stderr.strip()) + method = "antechamber" + detail = raw_method + else: + if "charges" not in tuple( + getattr(calculator_class, "implemented_properties", ()) + ): + raise ValueError( + f"MAPLE model {canonical!r} does not provide the ASE 'charges' property." + ) + if ( + total_charge != 0 or multiplicity != 1 + ) and not getattr(calculator_class, "SUPPORTS_CHARGE_MULT", False): + raise ValueError( + f"MAPLE model {canonical!r} cannot evaluate charges for " + f"charge={total_charge}, multiplicity={multiplicity}." + ) + cache: dict = {} + charge_sets = [] + try: + calculator = None + for _label, model in conformers: + atoms = model_to_atoms( + model, + charge=total_charge, + mult=multiplicity, + ) + atoms.calc = active_calculator + if calculator is None: + calculator, canonical = resolve_charge_calculator( + canonical, + atoms=atoms, + output=output, + ) + cache[canonical] = calculator + charge_sets.append( + calculator_atomic_charges( + calculator, + atoms, + model_name=canonical, + ) + ) + finally: + calculator = None + release_charge_calculator_cache( + cache, + active_calculators=(active_calculator,), + ) + method = "model" + detail = canonical + + charges = np.mean(np.stack(charge_sets, axis=0), axis=0) + charges = validated_charges(charges, atom_count) + mainchain_indices = [ + index + for index in residue_indices + if representative_atoms[index][1]["name"] in {"N", "CA", "C"} + ] + charge_delta = float(total_charge) - float(charges[residue_indices].sum()) + if abs(charge_delta) > 1.0e-4: + charges[mainchain_indices] += charge_delta / len(mainchain_indices) + work_mol2, target_chg = _write_multiconformer_charge_outputs( + output=output, + representative_model=representative_model, + bond_pairs=bond_pairs, + charges=charges, + prom=prom, + ) + files["mol2"] = work_mol2 + files["target_chg"] = target_chg + return ChargeFitResult( + method=method, + charges=charges, + target_charge=int(total_charge), + actual_charge=float(charges[residue_indices].sum()), + work_mol2=work_mol2, + detail=detail, + stderr="\n".join(stderr_lines), + files=files, + ) diff --git a/maple/function/dispatcher/parmfit/utils/context.py b/maple/function/dispatcher/parmfit/utils/context.py new file mode 100644 index 00000000..b56761b7 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/context.py @@ -0,0 +1,173 @@ +"""Usage: locate target residues and neighboring context for parmfit workflows.""" + +from __future__ import annotations + +from .structure import ( + get_resid_info, + get_resid_key, + get_resid_label, + get_resid_mindist, + is_peptide_like, + match_chain, + match_resid, + parse_selector, + peptide_link, + read_pdb, +) + + +def find_unique_residue(structure: dict, selector: str, *, label: str = "Residue") -> dict: + parsed = parse_selector(selector) + selector_label = f"{parsed.get('resname') or parsed['chain']}{parsed['resseq']}{parsed['altloc']}" + matches = [residue for residue in structure["residues"] if match_resid(residue, parsed)] + if not matches: + raise ValueError(f"{label} {selector_label} was not found.") + if len(matches) > 1: + labels = ", ".join(get_resid_label(residue) for residue in matches[:5]) + raise ValueError( + f"Selector {selector_label} matched multiple residues: {labels}." + ) + return matches[0] + + +def find_residue_by_key(structure: dict, residue_key: tuple[str, int, str], *, label: str = "Residue") -> dict: + for residue in structure["residues"]: + if get_resid_key(residue) == residue_key: + return residue + chain, resseq, icode = residue_key + suffix = icode or "" + raise ValueError(f"{label} {chain}{resseq}{suffix} was not found.") + + +def find_keep_residues(structure: dict, keep: list[str], target_residue: dict) -> list[dict]: + keep_residues: list[dict] = [] + seen_keys: set[tuple[str, int, str]] = {get_resid_key(target_residue)} + for selector in keep or []: + residue = find_unique_residue(structure, selector, label="Keep residue") + key = get_resid_key(residue) + if key in seen_keys: + continue + keep_residues.append(residue) + seen_keys.add(key) + return keep_residues + + +def _resolve_residue_index(structure: dict, residue: dict) -> int: + residues = structure["residues"] + target_idx = int(residue.get("_index", -1)) + if 0 <= target_idx < len(residues): + candidate = residues[target_idx] + if candidate is residue or get_resid_key(candidate) == get_resid_key(residue): + return target_idx + + residue_key = get_resid_key(residue) + for idx, candidate in enumerate(residues): + if candidate is residue or get_resid_key(candidate) == residue_key: + return idx + + raise ValueError(f"Residue {get_resid_label(residue)} is not present in the supplied structure.") + + +def find_prev_next_peptide_residues( + structure: dict, + residue: dict, + bond_policy: str = "auto", +) -> tuple[dict | None, dict | None]: + if not is_peptide_like(residue): + return None, None + + residues = structure["residues"] + target_idx = _resolve_residue_index(structure, residue) + prev_residue: dict | None = None + next_residue: dict | None = None + + for idx in range(target_idx - 1, -1, -1): + candidate = residues[idx] + if not match_chain(candidate, residue): + continue + if not is_peptide_like(candidate): + continue + if peptide_link(candidate, residue, structure, bond_policy=bond_policy): + prev_residue = candidate + break + + for idx in range(target_idx + 1, len(residues)): + candidate = residues[idx] + if not match_chain(candidate, residue): + continue + if not is_peptide_like(candidate): + continue + if peptide_link(residue, candidate, structure, bond_policy=bond_policy): + next_residue = candidate + break + + return prev_residue, next_residue + + +def locate_context( + structure: dict, + target: str, + keep: list[str], + bond_policy: str = "auto", +) -> dict: + target_residue = find_unique_residue(structure, target, label="Target residue") + keep_residues = find_keep_residues(structure, keep, target_residue) + prev_residue, next_residue = find_prev_next_peptide_residues(structure, target_residue, bond_policy=bond_policy) + return { + "target": target_residue, + "prev_residue": prev_residue, + "next_residue": next_residue, + "keep_residues": keep_residues, + } + + +def collect_environment_residues( + structure: dict, + target_residue: dict, + *, + cutoff: float, + excluded_keys: set[tuple[str, int, str]] | None = None, + include_water: bool = True, +) -> list[dict]: + if cutoff < 0.0: + raise ValueError(f"cutoff must be >= 0.0, got {cutoff}.") + + blocked = set(excluded_keys or ()) + blocked.add(get_resid_key(target_residue)) + environment: list[dict] = [] + for residue in structure["residues"]: + if get_resid_key(residue) in blocked: + continue + if not include_water and residue["kind"] == "water": + continue + if get_resid_mindist(target_residue, residue) <= cutoff: + environment.append(residue) + return environment + + +def extract_cluster( + pdb_path: str, + target: str, + cutoff: float = 4.0, + keep: str = "", + keep_altloc: str = "A", + bond_policy: str = "auto", +) -> dict: + selectors = [target, *keep.split()] + structure = read_pdb(pdb_path, keep_altloc=keep_altloc, altloc_selectors=selectors) + context = locate_context(structure, target=target, keep=keep.split(), bond_policy=bond_policy) + target_residue = context["target"] + keep_residues = context["keep_residues"] + environment = collect_environment_residues( + structure, + target_residue, + cutoff=cutoff, + excluded_keys={get_resid_key(residue) for residue in keep_residues}, + ) + + return { + "target": get_resid_info(target_residue), + "environment_residues": [get_resid_info(residue) for residue in environment], + "keep_residues": [get_resid_info(residue) for residue in keep_residues], + "cutoff": float(cutoff), + } diff --git a/maple/function/dispatcher/parmfit/utils/interface.py b/maple/function/dispatcher/parmfit/utils/interface.py new file mode 100644 index 00000000..7c0a1d8e --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/interface.py @@ -0,0 +1,653 @@ +"""Usage: run external QM and AmberTools commands for parmfit workflows.""" + +from __future__ import annotations + +import os +from dataclasses import dataclass, field +from math import degrees +from pathlib import Path +import shlex +import shutil +import subprocess as sp + +from .ionparams import collect_gaussian_readradii_entries +from .readparm import CorrectionParameterSet +from .structure import parse_pdb_coord + +""" +Origin idea from: +Hsuchein | https://github.com/Hsuchein/AutoNACC +HighRelax | J. Chem. Theory Comput. 2026, 22, 6, 3093–3102 +""" + +# ============================================================================= +# QM backend adapter +# ============================================================================= + +@dataclass(frozen=True) +class QMMethod: + backend: str + theory: str + basis: str + nproc: int + mem: int + route: str + + +@dataclass(frozen=True) +class RespConfig: + qm: QMMethod + chgmod: int = 1 + fixchg_resids: list[str] = field(default_factory=list) + watm: str | None = None + prom: str = "ff14SB" + + +@dataclass(frozen=True) +class AntechamberResult: + ac_path: str + input_path: str + input_format: str + residue_name: str + + +@dataclass(frozen=True) +class PrepgenResult: + prepin_path: str + res_path: str + newpdb_path: str + mainchain_path: str + residue_name: str + + +@dataclass(frozen=True) +class Parmchk2Result: + frcmod_path: str + input_path: str + residue_name: str + + +@dataclass(frozen=True) +class TleapResult: + input_path: str + output_path: str + returncode: int + command: str + + +def set_method(params: dict, *, backend: str = "gaussian") -> QMMethod: + raw = dict(params) + resolved_backend = str(raw.get("backend", backend)).strip().lower() + if resolved_backend != "gaussian": + raise NotImplementedError(f"Unsupported QM backend {resolved_backend!r}; only Gaussian is implemented.") + theory = str(raw.get("theory", "HF")).strip() + basis = str(raw.get("basis", "6-31G(d)")).strip() + nproc = int(raw.get("nproc", 8)) + mem = int(raw.get("mem", 16)) + route = str(raw.get("route", "")).strip() + return QMMethod( + backend=resolved_backend, + theory=theory, + basis=basis, + nproc=nproc, + mem=mem, + route=route, + ) + + +# ============================================================================= +# Gaussian interface +# ============================================================================= + +def _resolve_gaussian_command(explicit: str | None = None) -> str: + if explicit: + return explicit + for candidate in ("g16", "g09"): + resolved = shutil.which(candidate) + if resolved: return resolved + raise RuntimeError("Gaussian executable was not found. Expected one of: g16, g09.") + + +def prepare_gaussian_esp_input( + path: str, + model: dict, + *, + total_charge: int, + multiplicity: int, + decision: QMMethod, + title: str = "MAPLE RESP", + watm: str | None = None, + wfn_path: str | os.PathLike[str] | None = None, +) -> str: + atoms_flat = [atom for residue in model["residues"] for atom in sorted(residue["atoms"], key=lambda item: item["serial"])] + radii_entries = collect_gaussian_readradii_entries(model, watm=watm) + chk_name = Path(path).with_suffix(".chk").name + with open(path, "w", encoding="utf-8") as handle: + if wfn_path is not None: + handle.write(f"%oldchk={os.fspath(wfn_path)}\n") + handle.write(f"%chk={chk_name}\n") + handle.write(f"%nproc={decision.nproc}\n") + handle.write(f"%mem={decision.mem}GB\n") + route_terms = [ + f"{decision.theory}/{decision.basis}", + "Pop(MK,ReadRadii)" if radii_entries else "Pop=MK", + "IOp(6/33=2)", + "SCF=Tight", + ] + if decision.route: + route_terms.append(decision.route) + if wfn_path is not None: + route_terms.append("Guess=Read") + handle.write(f"#P {' '.join(route_terms)}\n") + handle.write(f"\n{title}\n\n") + handle.write(f"{int(total_charge)} {int(multiplicity)}\n") + for atom in atoms_flat: + x, y, z = atom["xyz"] + handle.write(f" {atom['element']:<2s} {x:16.8f} {y:16.8f} {z:16.8f}\n") + handle.write("\n") + for element, radius in radii_entries: + handle.write(f"{element} {radius:.3f}\n") + if radii_entries: + handle.write("\n") + return path + + +def _ensure_gaussian_normal_termination(log_file: str) -> str: + candidates = [log_file, os.path.splitext(log_file)[0] + ".out"] + for candidate in candidates: + if not os.path.isfile(candidate): + continue + with open(candidate, "r", encoding="utf-8", errors="replace") as handle: + content = handle.read() + if "Error termination" in content: + raise RuntimeError(f"Gaussian terminated abnormally. See {candidate}.") + if "Normal termination" in content: + return candidate + raise RuntimeError(f"Gaussian did not finish normally; missing a successful log/out file for {log_file}.") + + +def run_gaussian(gjf: str, decision: QMMethod) -> str: + explicit_cmd = None + command = _resolve_gaussian_command(explicit=str(explicit_cmd) if explicit_cmd else None) + log_file = os.path.splitext(gjf)[0] + ".log" + cwd = os.path.dirname(os.path.abspath(gjf)) + result = sp.run( + [command, os.path.basename(gjf)], + cwd=cwd, + capture_output=True, + text=True, + ) + if result.returncode != 0: + stderr = (result.stderr or "").strip() + raise RuntimeError(f"Gaussian execution failed for {gjf}: {stderr}") + _ensure_gaussian_normal_termination(log_file) + return log_file + + +# ============================================================================= +# AmberTools interface +# ============================================================================= + +def _run_cmd(cmd, cwd=None): + print(f" [CMD] {shlex.join(cmd)}") + r = sp.run(cmd, capture_output=True, text=True, cwd=cwd) + if r.returncode != 0: + print(f" STDERR: {r.stderr[:800]}") + return r.returncode, r.stdout, r.stderr + + +def _result_path(path: str, cwd: str | None) -> str: + if os.path.isabs(path) or cwd is None: + return os.path.abspath(path) + return os.path.abspath(os.path.join(cwd, path)) + + +def read_ac_names(ac_path): + names = [] + with open(ac_path) as f: + for line in f: + if line.startswith("ATOM"): + names.append(line.split()[2]) + return names + + +def write_residue_pdb(ac_path, out_pdb, n_ace, n_res, rn, cfg): + """Extract residue atoms from AC file and write a PDB with original coordinates (atom names consistent with prepin).""" + # Read coordinates from the residue input PDB (the original coordinates before Gaussian optimization) + res_file = cfg["residue_file"] + with open(res_file) as f: + res_lines = [l for l in f if l[:6].strip() in ("ATOM", "HETATM")] + res_coords = [parse_pdb_coord(line) for line in res_lines] + + # Read atom names from AC file for the residue portion. + ac_atoms = [] + with open(ac_path) as f: + for line in f: + if line.startswith("ATOM"): + name = line.split()[2] + # Element extraction from atom name: take the leading alphabetic part + elem = ''.join(c for c in name if c.isalpha()) + if len(elem) > 2: + elem = elem[:1] + ac_atoms.append((name, elem.capitalize())) + res_ac = ac_atoms[n_ace:n_ace + n_res] + + if len(res_ac) != len(res_coords): + print(f" [WARNING] AC residue atom count {len(res_ac)} != input PDB {len(res_coords)}") + print(f" AC atom names: {[name for name, _ in res_ac]}") + print(f" Input PDB atom names: {[line.split()[2] for line in res_lines]}") + return + + with open(out_pdb, 'w') as f: + for i, ((name, elem), (x, y, z)) in enumerate(zip(res_ac, res_coords)): + serial = i + 1 + if len(name) <= 3: + name_field = f" {name:<3s}" + else: + name_field = f"{name:<4s}" + f.write(f"ATOM {serial:5d} {name_field}" + f" {rn:>3s} A 1 " + f"{x:8.3f}{y:8.3f}{z:8.3f}" + f"{1.0:6.2f}{0.0:6.2f}" + f" {elem:>2s} \n") + f.write("END\n") + + +def run_antechamber( + input_file, + cfg, + workdir, + *, + input_format: str = "gout", + output_format: str = "ac", + charge_mode: str | None = None, + charge_file: str | None = None, +): + rn = cfg["residue_name"] + output_name = f"{rn}.{output_format}" + cmd = [ + str(cfg.get("antechamber", "antechamber")), + "-i", str(input_file), "-fi", str(input_format), + "-o", output_name, "-fo", str(output_format), + "-rn", str(rn), "-at", "gaff2", + "-nc", str(cfg["net_charge"]), + "-m", str(cfg.get("multiplicity", 1)), "-seq", "n", "-pf", "y", + ] + if charge_mode is not None: + cmd += ["-c", str(charge_mode)] + if charge_file is not None: + cmd += ["-cf", str(charge_file)] + if input_format == "gout" and charge_mode is None: + cmd += ["-c", "resp", "-s", "2"] + rc, _, err = _run_cmd(cmd, cwd=workdir) + if rc != 0: + raise RuntimeError(f"antechamber failed:\n{err}") + return AntechamberResult( + ac_path=os.path.join(workdir, output_name), + input_path=_result_path(input_file, workdir), + input_format=input_format, + residue_name=rn, + ) + + +def write_mainchain_mc(path, ace_names, nme_names, + head, tail, mainchain, charge, extra_omit_names=None): + extra_omit_names = list(extra_omit_names or []) + with open(path, 'w') as f: + f.write(f"HEAD_NAME {head}\n") + f.write(f"TAIL_NAME {tail}\n") + for mc in mainchain: + f.write(f"MAIN_CHAIN {mc}\n") + for nm in ace_names: + f.write(f"OMIT_NAME {nm}\n") + for nm in nme_names: + f.write(f"OMIT_NAME {nm}\n") + for nm in extra_omit_names: + f.write(f"OMIT_NAME {nm}\n") + f.write("PRE_HEAD_TYPE C\n") + f.write("POST_TAIL_TYPE N\n") + f.write(f"CHARGE {charge:.1f}\n") + + +def run_prepgen(ac_file, mc_file, cfg, workdir): + rn = cfg["residue_name"] + out = f"{rn}.prepin" + res = f"{rn}.res" + cmd = [ + str(cfg.get("prepgen", "prepgen")), + "-i", str(ac_file), + "-o", out, + "-m", str(mc_file), + "-rn", str(rn), + "-rf", res, + ] + rc, _, err = _run_cmd(cmd, cwd=workdir) + if rc != 0: + raise RuntimeError(f"prepgen failed:\n{err}") + return PrepgenResult( + prepin_path=os.path.join(workdir, out), + res_path=os.path.join(workdir, res), + newpdb_path=os.path.join(workdir, "NEWPDB.PDB"), + mainchain_path=_result_path(mc_file, workdir), + residue_name=rn, + ) + + +def run_parmchk2(input_file, cfg, ifmol2, workdir): + rn = cfg["residue_name"] + out = f"{rn}.frcmod" + cmd = [ + str(cfg.get("parmchk2", "parmchk2")), + "-i", str(input_file), "-f", "mol2" if ifmol2 else "prepi", + "-a", "Y", "-s", "gaff2", + "-o", out, + ] + rc, _, err = _run_cmd(cmd, cwd=workdir) + if rc != 0: + raise RuntimeError(f"parmchk2 failed:\n{err}") + return Parmchk2Result( + frcmod_path=os.path.join(workdir, out), + input_path=_result_path(input_file, workdir), + residue_name=rn, + ) + + +def run_tleap(input_file: str, workdir: str | None = None, executable: str = "tleap") -> TleapResult: + input_path = os.path.abspath(input_file if workdir is None else _result_path(input_file, workdir)) + resolved_workdir = os.path.abspath(workdir or os.path.dirname(input_path) or ".") + input_name = os.path.basename(input_path) + output_name = os.path.splitext(input_name)[0] + ".out" + output_path = os.path.join(resolved_workdir, output_name) + command_input = input_name if os.path.dirname(input_path) == resolved_workdir else input_path + display = f"{executable} -s -f {command_input} |tee {output_name}" + shell_command = ( + "set -o pipefail; " + f"{shlex.quote(executable)} -s -f {shlex.quote(command_input)} " + f"2>&1 |tee {shlex.quote(output_name)}" + ) + print(f" [CMD] {display}") + result = sp.run( + ["bash", "-lc", shell_command], + cwd=resolved_workdir, + capture_output=True, + text=True, + ) + if result.returncode != 0: + with open(output_path, "a", encoding="utf-8") as handle: + handle.write(f"\nMAPLE_TLEAP_RETURN_CODE = {int(result.returncode)}\n") + return TleapResult( + input_path=input_path, + output_path=output_path, + returncode=int(result.returncode), + command=display, + ) + + + +# ============================================================================= +# ff14SB / gaff2 lib +# ============================================================================= +# Nonstandard amino acid (gaff2) interfacing with protein (ff14SB) creates mixed-case +# atom types in the peptide bond connection. This library automatically fills in missing cross-terms. + +def _bond_key(line): + if len(line) < 5 or line[2] != '-': + return None + t = (line[0:2].strip(), line[3:5].strip()) + if not t[0] or not t[1]: + return None + return min(t, t[::-1]) + +def _angle_key(line): + if len(line) < 8 or line[2] != '-' or line[5] != '-': + return None + t = (line[0:2].strip(), line[3:5].strip(), line[6:8].strip()) + if not all(t): + return None + return min(t, t[::-1]) + +def _dihe_key(line): + if len(line) < 11 or line[2] != '-' or line[5] != '-' or line[8] != '-': + return None + t = (line[0:2].strip(), line[3:5].strip(), line[6:8].strip(), line[9:11].strip()) + if not all(t): + return None + return min(t, t[::-1]) + + +# --- Cross-Term Parameters --- +# HEAD connection: ff14SB C(=O) → gaff2 ns (protein previous residue → non-standard residue N-terminus) +# TAIL connection: gaff2 c(=O) → ff14SB N(-H) (non-standard residue C-terminus → protein next residue) + +_CROSSTERM_BOND = [ + "C -ns 490.000 1.335 ff14SB/gaff2 peptide bond\n", + "c -N 490.000 1.335 ff14SB/gaff2 peptide bond\n", +] + +_CROSSTERM_ANGLE = [ + # HEAD: protein C(=O) → residue ns + "O -C -ns 80.000 122.900 ff14SB(O,C)/gaff2(ns)\n", + "C -ns-hn 50.000 120.000 ff14SB(C)/gaff2(ns,hn)\n", + "C -ns-c3 50.000 121.900 ff14SB(C)/gaff2(ns,c3)\n", + "CX-C -ns 70.000 116.600 ff14SB(CX,C)/gaff2(ns)\n", + # TAIL: residue c(=O) → protein N(-H) + "o -c -N 80.000 122.900 gaff2(o,c)/ff14SB(N)\n", + "c -N -H 80.000 122.900 gaff2(c)/ff14SB(N,H)\n", + "c -N -CX 50.000 121.900 gaff2(c)/ff14SB(N,CX)\n", + "c3-c -N 70.000 116.600 gaff2(c3,c)/ff14SB(N)\n", +] + +_CROSSTERM_DIHE = [ + # HEAD: central bond C-ns (ff14SB C=O to gaff2 amide N) + "O -C -ns-hn 1 2.500 180.000 -2.000 ff14SB/gaff2\n", + "O -C -ns-hn 1 2.000 0.000 1.000 ff14SB/gaff2\n", + "O -C -ns-c3 4 10.000 180.000 2.000 ff14SB/gaff2\n", + "CX-C -ns-c3 4 10.000 180.000 2.000 ff14SB/gaff2\n", + "CX-C -ns-hn 4 10.000 180.000 2.000 ff14SB/gaff2\n", + # HEAD: central bond ns-c3 + "C -ns-c3-c 6 0.000 0.000 2.000 ff14SB/gaff2\n", + "C -ns-c3-c3 6 0.000 0.000 2.000 ff14SB/gaff2\n", + "C -ns-c3-h1 6 0.000 0.000 2.000 ff14SB/gaff2\n", + # TAIL: central bond c-N (gaff2 C=O to ff14SB amide N) + "o -c -N -H 1 2.500 180.000 -2.000 ff14SB/gaff2\n", + "o -c -N -H 1 2.000 0.000 1.000 ff14SB/gaff2\n", + "o -c -N -CX 4 10.000 180.000 2.000 ff14SB/gaff2\n", + "c3-c -N -H 4 10.000 180.000 2.000 ff14SB/gaff2\n", + "c3-c -N -CX 4 10.000 180.000 2.000 ff14SB/gaff2\n", + # TAIL: central bond N-CX + "c -N -CX-C 4 10.000 180.000 2.000 ff14SB/gaff2\n", + "c -N -CX-H1 4 10.000 180.000 2.000 ff14SB/gaff2\n", +] + + +def patch_frcmod_crossterms(frcmod_path): + """Add missing cross-term parameters for ff14SB/gaff2 compatibility to a frcmod file.""" + with open(frcmod_path) as f: + lines = f.readlines() + + SECTIONS = {'MASS', 'BOND', 'ANGLE', 'ANGL', 'DIHE', 'IMPROPER', 'IMPR', 'NONBON'} + current = None + existing = {'BOND': set(), 'ANGLE': set(), 'DIHE': set()} + section_end = {} # section_name -> line index of terminating blank line + + for i, line in enumerate(lines): + s = line.strip() + if s in SECTIONS: + current = {'ANGL': 'ANGLE', 'IMPR': 'IMPROPER'}.get(s, s) + elif s == '' and current: + section_end[current] = i + current = None + elif current in existing: + fn = {'BOND': _bond_key, 'ANGLE': _angle_key, 'DIHE': _dihe_key}[current] + k = fn(line) + if k: + existing[current].add(k) + + # Missing BOND / ANGLE + missing = {'BOND': [], 'ANGLE': [], 'DIHE': []} + + for line in _CROSSTERM_BOND: + k = _bond_key(line) + if k and k not in existing['BOND']: + missing['BOND'].append(line) + existing['BOND'].add(k) + + for line in _CROSSTERM_ANGLE: + k = _angle_key(line) + if k and k not in existing['ANGLE']: + missing['ANGLE'].append(line) + existing['ANGLE'].add(k) + + # Missing DIHE (supporting polynomial: same key may have multiple lines) + dihe_groups = {} + for line in _CROSSTERM_DIHE: + k = _dihe_key(line) + if k: + dihe_groups.setdefault(k, []).append(line) + for k, grp in dihe_groups.items(): + if k not in existing['DIHE']: + missing['DIHE'].extend(grp) + existing['DIHE'].add(k) + + total = sum(len(v) for v in missing.values()) + if total == 0: + return 0 + + # If the section is missing entirely, append it at the end of the file. + output = [] + for i, line in enumerate(lines): + for sec in ('BOND', 'ANGLE', 'DIHE'): + if i == section_end.get(sec) and missing[sec]: + for ml in missing[sec]: + output.append(ml) + output.append(line) + + with open(frcmod_path, 'w') as f: + f.writelines(output) + return total + + +def write_refined_frcmod( + parameter_set: CorrectionParameterSet, + frcmod_path: str, + *, + mass_params: dict[str, float], + remark: str = "REMARK MAPLE refined frcmod", +) -> str: + _validate_refined_frcmod_inputs(parameter_set, mass_params) + + bond_params: dict[tuple[str, str], tuple[float, float]] = {} + angle_params: dict[tuple[str, str, str], tuple[float, float]] = {} + dihedral_params: dict[tuple[str, str, str, str], list] = {} + improper_params: dict[tuple[str, str, str, str], list] = {} + nonbond_params: dict[str, tuple[float, float]] = {} + + for bond in parameter_set.bonds: + if bond.kBond is None or bond.rEq is None: + continue + reverse = (bond.atom_types[1], bond.atom_types[0]) + key = bond.atom_types if bond.atom_types <= reverse else reverse + bond_params[key] = (float(bond.kBond), float(bond.rEq)) + + for angle in parameter_set.angles: + if angle.kTheta is None or angle.thetaEq is None: + continue + reverse = (angle.atom_types[2], angle.atom_types[1], angle.atom_types[0]) + key = angle.atom_types if angle.atom_types <= reverse else reverse + angle_params[key] = (float(angle.kTheta), float(angle.thetaEq)) + + for dihedral in parameter_set.dihedrals: + if not dihedral.terms: + continue + reverse = tuple(reversed(dihedral.atom_types)) + key = dihedral.atom_types if dihedral.atom_types <= reverse else reverse + dihedral_params[key] = list(dihedral.terms) + + for improper in parameter_set.impropers: + if not improper.terms: + continue + improper_params[improper.atom_types] = list(improper.terms) + + for nonbond in parameter_set.nonbonds: + if nonbond.rmin_half is None or nonbond.epsilon is None: + continue + nonbond_params[nonbond.atom_type] = (float(nonbond.rmin_half), float(nonbond.epsilon)) + + lines = [f"{remark}\n", "\n", "MASS\n"] + for atom_type, mass in mass_params.items(): + lines.append(f"{atom_type:<2s} {mass:10.3f}\n") + + lines.extend(["\n", "BOND\n"]) + for atom_types, (k_bond, r_eq) in sorted(bond_params.items()): + lines.append(f"{atom_types[0]:<2s}-{atom_types[1]:<2s} {k_bond:10.3f} {r_eq:8.4f}\n") + + lines.extend(["\n", "ANGLE\n"]) + for atom_types, (k_theta, theta_eq) in sorted(angle_params.items()): + lines.append( + f"{atom_types[0]:<2s}-{atom_types[1]:<2s}-{atom_types[2]:<2s} {k_theta:10.3f} {degrees(theta_eq):9.3f}\n" + ) + + lines.extend(["\n", "DIHE\n"]) + for atom_types, terms in sorted(dihedral_params.items()): + for term_index, term in enumerate(terms): + # AMBER uses negative PN as a continuation marker and retains |PN|. + periodicity = abs(float(term.period)) + if term_index < len(terms) - 1: + periodicity = -periodicity + lines.append( + f"{atom_types[0]:<2s}-{atom_types[1]:<2s}-{atom_types[2]:<2s}-{atom_types[3]:<2s}" + f" {1:4d} {float(term.kPhi):10.4f} {degrees(float(term.phase)):9.3f} {periodicity:8.3f}\n" + ) + + lines.extend(["\n", "IMPROPER\n"]) + for atom_types, terms in sorted(improper_params.items()): + for term in terms: + lines.append( + f"{atom_types[0]:<2s}-{atom_types[1]:<2s}-{atom_types[2]:<2s}-{atom_types[3]:<2s}" + f" {float(term.kPhi):10.4f} {degrees(float(term.phase)):9.3f} {float(term.period):8.3f}\n" + ) + + lines.extend(["\n", "NONBON\n"]) + for atom_type, (rmin_half, epsilon) in sorted(nonbond_params.items()): + lines.append(f"{atom_type:<2s} {rmin_half:10.6f} {epsilon:10.6f}\n") + lines.append("\n") + + with open(frcmod_path, "w", encoding="utf-8") as handle: + handle.writelines(lines) + return frcmod_path + + +def _validate_refined_frcmod_inputs( + parameter_set: CorrectionParameterSet, + mass_params: dict[str, float], +) -> None: + for nonbond in parameter_set.nonbonds: + if nonbond.atom_type not in mass_params: + raise ValueError(f"Cannot write refined frcmod MASS for atom type {nonbond.atom_type!r}.") + if nonbond.rmin_half is None or nonbond.epsilon is None: + raise ValueError( + f"Cannot write refined frcmod NONBON for atom {nonbond.atom} ({nonbond.atom_type}): " + "missing rmin_half/epsilon." + ) + + for bond in parameter_set.bonds: + if bond.kBond is None or bond.rEq is None: + raise ValueError(f"Cannot write refined frcmod BOND {'-'.join(map(str, bond.atoms))}: missing kBond/rEq.") + + for angle in parameter_set.angles: + if angle.kTheta is None or angle.thetaEq is None: + raise ValueError( + f"Cannot write refined frcmod ANGLE {'-'.join(map(str, angle.atoms))}: missing kTheta/thetaEq." + ) + + for dihedral in parameter_set.dihedrals: + if not dihedral.terms: + raise ValueError( + f"Cannot write refined frcmod DIHE {'-'.join(map(str, dihedral.atoms))}: missing torsion terms." + ) + + for improper in parameter_set.impropers: + if not improper.terms: + raise ValueError( + f"Cannot write refined frcmod IMPROPER {'-'.join(map(str, improper.atoms))}: missing torsion terms." + ) diff --git a/maple/function/dispatcher/parmfit/utils/ionparams.py b/maple/function/dispatcher/parmfit/utils/ionparams.py new file mode 100644 index 00000000..a7c3c305 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/ionparams.py @@ -0,0 +1,578 @@ +"""Usage: infer ion identities, radii, and Amber ion parameter files.""" + +from __future__ import annotations + +import re + + +# Radii are extracted from MCPB's IonLJParaDict and stored locally. +ION_LJ_BY_WATM: dict[str, dict[str, float]] = { + "tip3p": { + "Li1": 1.315, + "Na1": 1.465, + "K1": 1.745, + "Rb1": 1.82, + "Cs1": 2.0, + "Cu1": 1.214, + "F-1": 1.739, + "Cl-1": 2.162, + "Br-1": 2.331, + "I-1": 2.59, + "Be2": 1.168, + "Cu2": 1.409, + "Ni2": 1.373, + "Pt2": 1.266, + "Zn2": 1.395, + "Co2": 1.404, + "Pd2": 1.303, + "Cr2": 1.388, + "Fe2": 1.409, + "Mg2": 1.395, + "V2": 1.476, + "Mn2": 1.467, + "Hg2": 1.575, + "Cd2": 1.506, + "Yb2": 1.642, + "Ca2": 1.608, + "Pb2": 1.745, + "Sr2": 1.753, + "Ba2": 1.913, + "Al3": 1.297, + "Fe3": 1.386, + "In3": 1.461, + "Y3": 1.602, + "La3": 1.718, + "Pr3": 1.733, + "Nd3": 1.681, + "Eu3": 1.666, + "Gd3": 1.623, + "Tb3": 1.63, + "Dy3": 1.609, + "Ho3": 1.7045, + "Er3": 1.602, + "Lu3": 1.588, + "Hf4": 1.499, + "Zr4": 1.519, + "Ce4": 1.684, + "U4": 1.684, + "Pu4": 1.662, + "Th4": 1.708, + "Ti4": 1.5875, + "Nb5": 1.5825, + "Ta5": 1.585, + "Tc5": 1.499, + "Re5": 1.477, + "Re7": 1.477, + "Mo6": 1.506, + }, + "spce": { + "Li1": 1.315, + "Na1": 1.465, + "K1": 1.745, + "Rb1": 1.82, + "Cs1": 2.0, + "Cu1": 1.214, + "F-1": 1.739, + "Cl-1": 2.162, + "Br-1": 2.331, + "I-1": 2.59, + "Be2": 1.168, + "Cu2": 1.409, + "Ni2": 1.373, + "Pt2": 1.272, + "Zn2": 1.395, + "Co2": 1.404, + "Pd2": 1.305, + "Cr2": 1.388, + "Fe2": 1.409, + "Mg2": 1.395, + "V2": 1.476, + "Mn2": 1.467, + "Hg2": 1.575, + "Cd2": 1.506, + "Yb2": 1.634, + "Ca2": 1.608, + "Pb2": 1.731, + "Sr2": 1.753, + "Ba2": 1.913, + "Al3": 1.296, + "Fe3": 1.386, + "In3": 1.461, + "Y3": 1.602, + "La3": 1.718, + "Pr3": 1.734, + "Nd3": 1.681, + "Eu3": 1.666, + "Gd3": 1.623, + "Tb3": 1.63, + "Dy3": 1.609, + "Ho3": 1.7045, + "Er3": 1.602, + "Lu3": 1.588, + "Hf4": 1.501, + "Zr4": 1.521, + "Ce4": 1.689, + "U4": 1.689, + "Pu4": 1.666, + "Th4": 1.713, + "Ti4": 1.5875, + "Nb5": 1.5825, + "Ta5": 1.585, + "Tc5": 1.499, + "Re5": 1.477, + "Re7": 1.477, + "Mo6": 1.506, + }, + "tip4pew": { + "Li1": 1.315, + "Na1": 1.465, + "K1": 1.745, + "Rb1": 1.82, + "Cs1": 2.0, + "Cu1": 1.214, + "F-1": 1.739, + "Cl-1": 2.162, + "Br-1": 2.331, + "I-1": 2.59, + "Be2": 1.168, + "Cu2": 1.409, + "Ni2": 1.373, + "Pt2": 1.251, + "Zn2": 1.395, + "Co2": 1.404, + "Pd2": 1.288, + "Cr2": 1.388, + "Fe2": 1.409, + "Mg2": 1.395, + "V2": 1.476, + "Mn2": 1.467, + "Hg2": 1.575, + "Cd2": 1.506, + "Yb2": 1.654, + "Ca2": 1.608, + "Pb2": 1.758, + "Sr2": 1.753, + "Ba2": 1.913, + "Al3": 1.285, + "Fe3": 1.375, + "In3": 1.45, + "Y3": 1.59, + "La3": 1.707, + "Pr3": 1.722, + "Nd3": 1.669, + "Eu3": 1.655, + "Gd3": 1.612, + "Tb3": 1.619, + "Dy3": 1.597, + "Ho3": 1.7045, + "Er3": 1.59, + "Lu3": 1.577, + "Hf4": 1.483, + "Zr4": 1.503, + "Ce4": 1.667, + "U4": 1.667, + "Pu4": 1.645, + "Th4": 1.69, + "Ti4": 1.5875, + "Nb5": 1.5825, + "Ta5": 1.585, + "Tc5": 1.499, + "Re5": 1.477, + "Re7": 1.477, + "Mo6": 1.506, + }, + "opc3": { + "Li1": 1.321, + "Na1": 1.47, + "K1": 1.743, + "Rb1": 1.81, + "Cs1": 1.99, + "Cu1": 1.213, + "F-1": 1.737, + "Cl-1": 2.16, + "Br-1": 2.315, + "I-1": 2.59, + "Be2": 1.162, + "Cu2": 1.413, + "Ni2": 1.373, + "Pt2": 1.272, + "Zn2": 1.4, + "Co2": 1.406, + "Pd2": 1.309, + "Cr2": 1.391, + "Fe2": 1.413, + "Mg2": 1.4, + "V2": 1.48, + "Mn2": 1.462, + "Hg2": 1.584, + "Cd2": 1.526, + "Yb2": 1.622, + "Ca2": 1.617, + "Pb2": 1.723, + "Sr2": 1.762, + "Ba2": 1.918, + "Al3": 1.287, + "Fe3": 1.419, + "In3": 1.453, + "Y3": 1.6, + "La3": 1.733, + "Pr3": 1.75, + "Nd3": 1.692, + "Eu3": 1.675, + "Gd3": 1.625, + "Tb3": 1.633, + "Dy3": 1.608, + "Ho3": 1.7045, + "Er3": 1.6, + "Lu3": 1.583, + "Hf4": 1.489, + "Zr4": 1.508, + "Ce4": 1.708, + "U4": 1.708, + "Pu4": 1.682, + "Th4": 1.721, + "Ti4": 1.5875, + "Nb5": 1.5825, + "Ta5": 1.585, + "Tc5": 1.499, + "Re5": 1.477, + "Re7": 1.477, + "Mo6": 1.506, + }, + "opc": { + "Li1": 1.305, + "Na1": 1.44, + "K1": 1.738, + "Rb1": 1.802, + "Cs1": 1.99, + "Cu1": 1.201, + "F-1": 1.72, + "Cl-1": 2.15, + "Br-1": 2.312, + "I-1": 2.573, + "Be2": 1.136, + "Cu2": 1.391, + "Ni2": 1.345, + "Pt2": 1.219, + "Zn2": 1.373, + "Co2": 1.382, + "Pd2": 1.269, + "Cr2": 1.364, + "Fe2": 1.391, + "Mg2": 1.373, + "V2": 1.456, + "Mn2": 1.444, + "Hg2": 1.565, + "Cd2": 1.506, + "Yb2": 1.602, + "Ca2": 1.59, + "Pb2": 1.707, + "Sr2": 1.731, + "Ba2": 1.883, + "Al3": 1.25, + "Fe3": 1.4, + "In3": 1.44, + "Y3": 1.575, + "La3": 1.7, + "Pr3": 1.717, + "Nd3": 1.662, + "Eu3": 1.646, + "Gd3": 1.6, + "Tb3": 1.608, + "Dy3": 1.583, + "Ho3": 1.7045, + "Er3": 1.575, + "Lu3": 1.558, + "Hf4": 1.461, + "Zr4": 1.488, + "Ce4": 1.683, + "U4": 1.683, + "Pu4": 1.658, + "Th4": 1.704, + "Ti4": 1.5875, + "Nb5": 1.5825, + "Ta5": 1.585, + "Tc5": 1.499, + "Re5": 1.477, + "Re7": 1.477, + "Mo6": 1.506, + }, + "fb3": { + "Li1": 1.32, + "Na1": 1.46, + "K1": 1.741, + "Rb1": 1.81, + "Cs1": 1.988, + "Cu1": 1.214, + "F-1": 1.743, + "Cl-1": 2.166, + "Br-1": 2.33, + "I-1": 2.597, + "Be2": 1.163, + "Cu2": 1.413, + "Ni2": 1.373, + "Pt2": 1.274, + "Zn2": 1.4, + "Co2": 1.406, + "Pd2": 1.308, + "Cr2": 1.391, + "Fe2": 1.413, + "Mg2": 1.4, + "V2": 1.48, + "Mn2": 1.462, + "Hg2": 1.584, + "Cd2": 1.52, + "Yb2": 1.629, + "Ca2": 1.617, + "Pb2": 1.73, + "Sr2": 1.762, + "Ba2": 1.918, + "Al3": 1.287, + "Fe3": 1.419, + "In3": 1.445, + "Y3": 1.6, + "La3": 1.731, + "Pr3": 1.746, + "Nd3": 1.692, + "Eu3": 1.675, + "Gd3": 1.625, + "Tb3": 1.633, + "Dy3": 1.608, + "Ho3": 1.7045, + "Er3": 1.6, + "Lu3": 1.583, + "Hf4": 1.489, + "Zr4": 1.508, + "Ce4": 1.705, + "U4": 1.705, + "Pu4": 1.682, + "Th4": 1.718, + "Ti4": 1.5875, + "Nb5": 1.5825, + "Ta5": 1.585, + "Tc5": 1.499, + "Re5": 1.477, + "Re7": 1.477, + "Mo6": 1.506, + }, + "fb4": { + "Li1": 1.306, + "Na1": 1.45, + "K1": 1.737, + "Rb1": 1.81, + "Cs1": 2.0, + "Cu1": 1.208, + "F-1": 1.74, + "Cl-1": 2.166, + "Br-1": 2.34, + "I-1": 2.588, + "Be2": 1.15, + "Cu2": 1.4, + "Ni2": 1.358, + "Pt2": 1.229, + "Zn2": 1.383, + "Co2": 1.392, + "Pd2": 1.282, + "Cr2": 1.375, + "Fe2": 1.4, + "Mg2": 1.383, + "V2": 1.465, + "Mn2": 1.459, + "Hg2": 1.572, + "Cd2": 1.511, + "Yb2": 1.621, + "Ca2": 1.6, + "Pb2": 1.728, + "Sr2": 1.746, + "Ba2": 1.9, + "Al3": 1.267, + "Fe3": 1.404, + "In3": 1.443, + "Y3": 1.583, + "La3": 1.715, + "Pr3": 1.731, + "Nd3": 1.675, + "Eu3": 1.658, + "Gd3": 1.608, + "Tb3": 1.617, + "Dy3": 1.592, + "Ho3": 1.7045, + "Er3": 1.583, + "Lu3": 1.567, + "Hf4": 1.467, + "Zr4": 1.495, + "Ce4": 1.692, + "U4": 1.692, + "Pu4": 1.667, + "Th4": 1.709, + "Ti4": 1.5875, + "Nb5": 1.5825, + "Ta5": 1.585, + "Tc5": 1.499, + "Re5": 1.477, + "Re7": 1.477, + "Mo6": 1.506, + }, +} + +ION_UFF_LJ_FALLBACK: dict[str, tuple[float, float]] = { + "Ti4": (1.5875, 0.017), + "Nb5": (1.5825, 0.059), + "Mo6": (1.5060, 0.056), + "Tc5": (1.4990, 0.048), + "Ta5": (1.5850, 0.081), +} + + +# Only unambiguous MCPB-style residue names are accepted here. Ambiguous names +# such as CE/SM/EU/YB/TL/AG/OS/RH still require an explicit extension. +ION_RESNAME_TO_KEY = { + "F": "F-1", + "CL": "Cl-1", + "BR": "Br-1", + "IOD": "I-1", + "LI": "Li1", + "NA": "Na1", + "K": "K1", + "RB": "Rb1", + "CS": "Cs1", + "BE": "Be2", + "CU1": "Cu1", + "CU": "Cu2", + "NI": "Ni2", + "PT": "Pt2", + "ZN": "Zn2", + "CO": "Co2", + "PD": "Pd2", + "FE2": "Fe2", + "MG": "Mg2", + "MN": "Mn2", + "HG": "Hg2", + "CD": "Cd2", + "CA": "Ca2", + "PB": "Pb2", + "SR": "Sr2", + "BA": "Ba2", + "AL": "Al3", + "FE": "Fe3", + "IN": "In3", + "Y": "Y3", + "LA": "La3", + "PR": "Pr3", + "ND": "Nd3", + "GD": "Gd3", + "GD3": "Gd3", + "TB": "Tb3", + "DY": "Dy3", + "HO": "Ho3", + "HO3": "Ho3", + "ER": "Er3", + "LU": "Lu3", + "HF": "Hf4", + "ZR": "Zr4", + "TH": "Th4", + "U": "U4", + "PU": "Pu4", + "TI": "Ti4", + "NB": "Nb5", + "TA": "Ta5", + "TC": "Tc5", + "MO": "Mo6", +} + +_ION_KEY_RE = re.compile(r"^([A-Z][a-z]?)(-?\d+)$") + + +def _parse_ion_key(ion_key: str) -> tuple[str, int]: + match = _ION_KEY_RE.fullmatch(ion_key.strip()) + if match is None: + raise ValueError(f"Invalid ion key {ion_key!r}.") + return match.group(1), int(match.group(2)) + + +def _normalize_element(element: str) -> str: + stripped = element.strip() + if not stripped: + raise ValueError("Ion element is missing.") + return stripped[0].upper() + stripped[1:].lower() + + +def _format_ion_key(element: str, formal_charge: int) -> str: + return f"{_normalize_element(element)}{int(formal_charge)}" + + +def infer_ion_identity(residue: dict | str) -> tuple[str, int, str]: + if isinstance(residue, dict) and "formal_charge" in residue: + atoms = residue.get("atoms", []) + element = atoms[0]["element"] if atoms else residue["resname"] + formal_charge = int(residue["formal_charge"]) + ion_key = _format_ion_key(element, formal_charge) + return _normalize_element(element), formal_charge, ion_key + + resname = residue["resname"] if isinstance(residue, dict) else str(residue) + key = ION_RESNAME_TO_KEY.get(resname.strip().upper()) + if key is None: + raise ValueError(f"Unsupported or ambiguous ion residue name {resname!r}.") + element, formal_charge = _parse_ion_key(key) + return element, formal_charge, key + + +def lookup_ion_radius(*, watm: str, element: str, formal_charge: int, ion_key: str | None = None) -> float: + table = ION_LJ_BY_WATM[watm] + if ion_key is not None: + if ion_key in table: + return float(table[ion_key]) + + candidates: list[tuple[int, float]] = [] + for key, radius in table.items(): + key_element, charge = _parse_ion_key(key) + if key_element == element: + candidates.append((charge, float(radius))) + if not candidates: + raise ValueError(f"No ion radius data is available for element {element!r} in water model {watm!r}.") + + _charge, radius = min( + candidates, + key=lambda item: (abs(item[0] - formal_charge), 0 if item[0] <= formal_charge else 1, abs(item[0])), + ) + return float(radius) + + +def collect_gaussian_readradii_entries(model: dict, *, watm: str | None = None) -> list[tuple[str, float]]: + ion_residues = [residue for residue in model["residues"] if residue.get("kind") == "ion"] + if not ion_residues: + return [] + entries: list[tuple[str, float]] = [] + for residue in ion_residues: + element, formal_charge, ion_key = infer_ion_identity(residue) + radius = lookup_ion_radius( + watm=watm, + element=element, + formal_charge=formal_charge, + ion_key=ion_key, + ) + entries.append((element, radius)) + return entries + + +def infer_ion_frcmod_name(*, watm: str, ionm: str, residue: dict | str) -> str: + _element, formal_charge, _ion_key = infer_ion_identity(residue) + + if watm in {"tip3p", "spce", "tip4pew"}: + if formal_charge in {-1, 1}: + prefix = "frcmod.ions1lm_" + elif formal_charge in {2, 3, 4}: + prefix = "frcmod.ions234lm_" + else: + prefix = "frcmod.ionslm_" + else: + prefix = "frcmod.ionslm_" + + suffix = { + "hfe": f"hfe_{watm}", + "cm": f"126_{watm}", + "12_6": f"126_{watm}", + "iod": "iod" if prefix == "frcmod.ions1lm_" else f"iod_{watm}", + "12_6_4": f"1264_{watm}", + }[ionm] + return prefix + suffix diff --git a/maple/function/dispatcher/parmfit/utils/mSeminario.py b/maple/function/dispatcher/parmfit/utils/mSeminario.py new file mode 100644 index 00000000..f7df3cdf --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/mSeminario.py @@ -0,0 +1,333 @@ +"""Usage: fit bond and angle parameters with the Modified Seminario method.""" + +from itertools import product +from math import acos + +import numpy as np +from ase import Atoms + +from .readparm import Angle, Bond + + +HARTREE_TO_KCAL_MOL = 627.509474 +LINEAR_TOL = 1.0e-8 + + +def apply_mseminario( + atoms: Atoms, + hessian_cart: np.ndarray, + bonds: list[Bond], + angles: list[Angle], + vibrational_scaling: float = 1.0, +) -> tuple[list[Bond], list[Angle]]: + """ + Fill bond and angle instances using the Modified Seminario method. + """ + hessian_input = np.asarray(hessian_cart, dtype=float) + expected_shape = (3 * len(atoms), 3 * len(atoms)) + if hessian_input.shape != expected_shape: + raise ValueError( + f"Hessian shape {hessian_input.shape} does not match expected {expected_shape} for {len(atoms)} atoms." + ) + + hessian = hessian_input * HARTREE_TO_KCAL_MOL + positions = np.asarray(atoms.get_positions(), dtype=float) + scaling_sq = float(vibrational_scaling) ** 2 + eig_cache = _build_block_eigen_cache(hessian, bonds, angles) + angle_scalings = _angle_scaling_factors(positions, angles) + + for bond in bonds: + i, j = bond.atoms + bond.rEq = _bond_length(positions, i, j) + k_ij = _bond_force_constant(i, j, positions, eig_cache) + k_ji = _bond_force_constant(j, i, positions, eig_cache) + bond.kBond = max(float(np.real((k_ij + k_ji) * 0.5) * scaling_sq), 0.0) + + for angle_index, angle in enumerate(angles): + i, j, k = angle.atoms + scale_ij, scale_kj = angle_scalings[angle_index] + angle.thetaEq = _angle_value(positions, i, j, k) + theta_ijk = _angle_force_constant(i, j, k, positions, eig_cache, scale_ij, scale_kj) + theta_kji = _angle_force_constant(k, j, i, positions, eig_cache, scale_kj, scale_ij) + angle.kTheta = max(float(np.real((theta_ijk + theta_kji) * 0.5) * scaling_sq), 0.0) + + return bonds, angles + + +def _build_block_eigen_cache( + hessian: np.ndarray, + bonds: list[Bond], + angles: list[Angle], +) -> dict[tuple[int, int], tuple[np.ndarray, np.ndarray]]: + pairs: set[tuple[int, int]] = set() + for bond in bonds: + i, j = bond.atoms + pairs.add((i, j)) + pairs.add((j, i)) + for angle in angles: + i, j, k = angle.atoms + pairs.add((i, j)) + pairs.add((j, i)) + pairs.add((k, j)) + pairs.add((j, k)) + + cache: dict[tuple[int, int], tuple[np.ndarray, np.ndarray]] = {} + for i, j in pairs: + block = _hessian_block(hessian, i, j) + cache[(i, j)] = np.linalg.eig(block) + return cache + + +def _hessian_block(hessian: np.ndarray, i: int, j: int) -> np.ndarray: + i0 = 3 * (i - 1) + j0 = 3 * (j - 1) + return hessian[i0:i0 + 3, j0:j0 + 3] + + +def _bond_length(positions: np.ndarray, i: int, j: int) -> float: + return float(np.linalg.norm(positions[j - 1] - positions[i - 1])) + + +def _angle_value(positions: np.ndarray, i: int, j: int, k: int) -> float: + u_ji = _unit_vector(positions[i - 1] - positions[j - 1]) + u_jk = _unit_vector(positions[k - 1] - positions[j - 1]) + cosine = float(np.clip(np.dot(u_ji, u_jk), -1.0, 1.0)) + return float(acos(cosine)) + + +def _unit_vector(vector: np.ndarray) -> np.ndarray: + norm = np.linalg.norm(vector) + if norm < 1.0e-16: + raise ValueError("Cannot normalize a near-zero vector.") + return vector / norm + + +def _bond_force_constant( + atom_a: int, + atom_b: int, + positions: np.ndarray, + eig_cache: dict[tuple[int, int], tuple[np.ndarray, np.ndarray]], +) -> complex: + eigenvalues, eigenvectors = eig_cache[(atom_a, atom_b)] + u_ab = _unit_vector(positions[atom_b - 1] - positions[atom_a - 1]) + value = 0.0 + 0.0j + for idx in range(3): + projection = abs(np.dot(u_ab, eigenvectors[:, idx])) + value += eigenvalues[idx] * projection + return -0.5 * value + + +def _u_pa(atom_a: int, atom_b: int, atom_c: int, positions: np.ndarray) -> np.ndarray: + u_ab = _unit_vector(positions[atom_b - 1] - positions[atom_a - 1]) + u_cb = _unit_vector(positions[atom_b - 1] - positions[atom_c - 1]) + u_n = _unit_normal(u_cb, u_ab) + return _unit_vector(np.cross(u_n, u_ab)) + + +def _unit_normal(u_cb: np.ndarray, u_ab: np.ndarray) -> np.ndarray: + cross = np.cross(u_cb, u_ab) + norm = np.linalg.norm(cross) + if norm < LINEAR_TOL: + raise ValueError("Angle vectors are linearly dependent.") + return cross / norm + + +def _angle_force_constant( + atom_a: int, + atom_b: int, + atom_c: int, + positions: np.ndarray, + eig_cache: dict[tuple[int, int], tuple[np.ndarray, np.ndarray]], + scaling_1: float, + scaling_2: float, +) -> float: + bond_length_ab = _bond_length(positions, atom_a, atom_b) + bond_length_bc = _bond_length(positions, atom_b, atom_c) + + u_ab = _unit_vector(positions[atom_b - 1] - positions[atom_a - 1]) + u_cb = _unit_vector(positions[atom_b - 1] - positions[atom_c - 1]) + + if abs(float(np.linalg.norm(u_cb - u_ab))) < 0.01 or (1.99 < abs(float(np.linalg.norm(u_cb - u_ab))) < 2.01): + return _angle_force_constant_linear( + atom_a, + atom_b, + atom_c, + positions, + bond_length_ab, + bond_length_bc, + eig_cache, + ) + + try: + u_n = _unit_normal(u_cb, u_ab) + u_pa = _unit_vector(np.cross(u_n, u_ab)) + u_pc = _unit_vector(np.cross(u_cb, u_n)) + return _angle_force_constant_from_normals( + atom_a, + atom_b, + atom_c, + bond_length_ab, + bond_length_bc, + eig_cache, + u_pa, + u_pc, + scaling_1, + scaling_2, + ) + except ValueError: + return _angle_force_constant_linear( + atom_a, + atom_b, + atom_c, + positions, + bond_length_ab, + bond_length_bc, + eig_cache, + ) + + +def _angle_force_constant_from_normals( + atom_a: int, + atom_b: int, + atom_c: int, + bond_length_ab: float, + bond_length_bc: float, + eig_cache: dict[tuple[int, int], tuple[np.ndarray, np.ndarray]], + u_pa: np.ndarray, + u_pc: np.ndarray, + scaling_1: float, + scaling_2: float, +) -> float: + eigenvalues_ab, eigenvectors_ab = eig_cache[(atom_a, atom_b)] + eigenvalues_cb, eigenvectors_cb = eig_cache[(atom_c, atom_b)] + + sum_first = 0.0 + 0.0j + sum_second = 0.0 + 0.0j + for idx in range(3): + eig_ab = eigenvectors_ab[:, idx] + eig_cb = eigenvectors_cb[:, idx] + sum_first += eigenvalues_ab[idx] * abs(_complex_dot(u_pa, eig_ab)) + sum_second += eigenvalues_cb[idx] * abs(_complex_dot(u_pc, eig_cb)) + + sum_first /= float(scaling_1) + sum_second /= float(scaling_2) + + springs = (1.0 / (bond_length_ab**2 * sum_first)) + (1.0 / (bond_length_bc**2 * sum_second)) + k_theta = 1.0 / springs + return float(abs(-0.5 * k_theta)) + + +def _angle_force_constant_linear( + atom_a: int, + atom_b: int, + atom_c: int, + positions: np.ndarray, + bond_length_ab: float, + bond_length_bc: float, + eig_cache: dict[tuple[int, int], tuple[np.ndarray, np.ndarray]], + n_theta: int = 18, + n_phi: int = 36, +) -> float: + u_ab = _unit_vector(positions[atom_b - 1] - positions[atom_a - 1]) + u_cb = _unit_vector(positions[atom_b - 1] - positions[atom_c - 1]) + k_values: list[float] = [] + for theta_idx, phi_idx in product(range(n_theta), range(n_phi)): + theta = np.pi * (theta_idx + 0.5) / n_theta + phi = 2.0 * np.pi * phi_idx / n_phi + u_n = np.array( + [ + np.sin(theta) * np.cos(phi), + np.sin(theta) * np.sin(phi), + np.cos(theta), + ], + dtype=float, + ) + try: + u_pa = _unit_vector(np.cross(u_n, u_ab)) + u_pc = _unit_vector(np.cross(u_cb, u_n)) + except ValueError: + continue + k_values.append( + _angle_force_constant_from_normals( + atom_a, + atom_b, + atom_c, + bond_length_ab, + bond_length_bc, + eig_cache, + u_pa, + u_pc, + 1.0, + 1.0, + ) + ) + if not k_values: + raise ValueError("Failed to construct a valid normal for a linear angle.") + return float(np.mean(k_values)) + + +def _complex_dot(vector: np.ndarray, eigenvector: np.ndarray) -> complex: + value = 0.0 + 0.0j + for idx in range(3): + value += vector[idx] * np.conjugate(eigenvector[idx]) + return value + + +def _angle_scaling_factors(positions: np.ndarray, angles: list[Angle]) -> list[tuple[float, float]]: + central_map: dict[int, list[tuple[int, int, int]]] = {} + for index, angle in enumerate(angles): + left, center, right = angle.atoms + central_map.setdefault(center, []).append((left, right, index)) + central_map.setdefault(center, []).append((right, left, index)) + + ordered_scalings: list[list[tuple[int, float]]] = [[] for _ in angles] + + for center, entries in central_map.items(): + entries = sorted(entries, key=lambda item: item[0]) + u_pa_vectors: list[np.ndarray | None] = [] + for left, right, _ in entries: + try: + u_pa_vectors.append(_u_pa(left, center, right, positions)) + except ValueError: + u_pa_vectors.append(None) + scaling_by_entry: list[tuple[float, int, int]] = [] + + for idx, entry in enumerate(entries): + left_atom = entry[0] + if u_pa_vectors[idx] is None: + scaling_by_entry.append((1.0, entry[2], left_atom)) + continue + contributions = [] + + offset = idx + 1 + while offset < len(entries) and entries[offset][0] == left_atom: + if u_pa_vectors[offset] is not None: + contributions.append(abs(np.dot(u_pa_vectors[idx], u_pa_vectors[offset])) ** 2) + offset += 1 + + offset = idx - 1 + while offset >= 0 and entries[offset][0] == left_atom: + if u_pa_vectors[offset] is not None: + contributions.append(abs(np.dot(u_pa_vectors[idx], u_pa_vectors[offset])) ** 2) + offset -= 1 + + if contributions: + scaling = 1.0 + float(np.mean(contributions)) + else: + scaling = 1.0 + scaling_by_entry.append((scaling, entry[2], left_atom)) + + for scaling, angle_index, left_atom in scaling_by_entry: + ordered_scalings[angle_index].append((left_atom, scaling)) + + result: list[tuple[float, float]] = [] + for angle, pairs in zip(angles, ordered_scalings): + if len(pairs) != 2: + raise ValueError("Each angle must receive exactly two Modified Seminario scaling factors.") + # Map each scaling back to its own bond by the outer (non-central) atom so + # the pair is emitted as (scale for atoms[0]-center, scale for atoms[2]-center) + # regardless of the atoms[0]/atoms[2] ordering. + by_left_atom = dict(pairs) + left, _center, right = angle.atoms + result.append((float(by_left_atom[left]), float(by_left_atom[right]))) + return result diff --git a/maple/function/dispatcher/parmfit/utils/mechanics.py b/maple/function/dispatcher/parmfit/utils/mechanics.py new file mode 100644 index 00000000..d7a65ec5 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/mechanics.py @@ -0,0 +1,256 @@ +"""Usage: evaluate molecular-mechanics geometry terms and energies.""" + +from __future__ import annotations + +from collections import deque +from dataclasses import dataclass, field +from math import cos, sqrt + +import numpy as np +from ase import Atoms + +from .readparm import CorrectionParameterSet, Dihedral + + +COULOMB_KCAL_ANG_E2 = 332.05221729 +SCEE = 1.2 +SCNB = 2.0 +_TOL = 1.0e-12 + + +def _positions_array(positions) -> np.ndarray: + array = np.asarray(positions, dtype=float) + if array.ndim != 2 or array.shape[1] != 3: + raise ValueError(f"Positions must have shape (N, 3), got {array.shape}") + return array + + +def _point(positions: np.ndarray, index: int) -> np.ndarray: + if index < 1 or index > len(positions): + raise IndexError(f"Atom index out of range for 1-based indexing: {index}") + return positions[index - 1] + + +def distance_angstrom(positions, i: int, j: int) -> float: + array = _positions_array(positions) + rij = _point(array, j) - _point(array, i) + return float(np.linalg.norm(rij)) + + +def angle_radians(positions, i: int, j: int, k: int) -> float: + array = _positions_array(positions) + v1 = _point(array, i) - _point(array, j) + v2 = _point(array, k) - _point(array, j) + n1 = np.linalg.norm(v1) + n2 = np.linalg.norm(v2) + if n1 <= _TOL or n2 <= _TOL: + raise ValueError(f"Cannot compute angle for degenerate geometry: {(i, j, k)}") + cosine = np.dot(v1, v2) / (n1 * n2) + cosine = float(np.clip(cosine, -1.0, 1.0)) + return float(np.arccos(cosine)) + + +def _wrap_signed_pi(angle: float) -> float: + value = ((float(angle) + np.pi) % (2.0 * np.pi)) - np.pi + return float(np.pi) if np.isclose(abs(value), np.pi, atol=1.0e-12) else float(value) + + +def dihedral_radians(positions, i: int, j: int, k: int, l: int) -> float: + array = _positions_array(positions) + p0 = _point(array, i) + p1 = _point(array, j) + p2 = _point(array, k) + p3 = _point(array, l) + + b0 = p1 - p0 + b1 = p2 - p1 + b2 = p3 - p2 + + b1_norm = np.linalg.norm(b1) + if b1_norm <= _TOL: + raise ValueError(f"Cannot compute dihedral for degenerate central bond: {(i, j, k, l)}") + b1_hat = b1 / b1_norm + + v = b0 - np.dot(b0, b1_hat) * b1_hat + w = b2 - np.dot(b2, b1_hat) * b1_hat + + v_norm = np.linalg.norm(v) + w_norm = np.linalg.norm(w) + if v_norm <= _TOL or w_norm <= _TOL: + raise ValueError(f"Cannot compute dihedral for collinear geometry: {(i, j, k, l)}") + + x = np.dot(v, w) + y = np.dot(np.cross(b1_hat, v), w) + angle = float(np.arctan2(y, x)) + return _wrap_signed_pi(angle + np.pi) + + +@dataclass(frozen=True) +class MMEnergy: + bond: float = 0.0 + angle: float = 0.0 + proper: float = 0.0 + improper: float = 0.0 + vdw: float = 0.0 + elec: float = 0.0 + total: float = 0.0 + + +@dataclass +class MMTopologyCache: + excluded_12: set[tuple[int, int]] = field(default_factory=set) + excluded_13: set[tuple[int, int]] = field(default_factory=set) + scaled_14: set[tuple[int, int]] = field(default_factory=set) + proper_by_center_bond: dict[tuple[int, int], list[Dihedral]] = field(default_factory=dict) + + +def _pair(i: int, j: int) -> tuple[int, int]: + return (i, j) if i < j else (j, i) + + +def _center_bond(dihedral: Dihedral) -> tuple[int, int]: + return _pair(dihedral.atoms[1], dihedral.atoms[2]) + + +def _total_from_terms(bond: float, angle: float, proper: float, improper: float, vdw: float, elec: float) -> float: + return bond + angle + proper + improper + vdw + elec + + +def build_mm_topology_cache(parameter_set: CorrectionParameterSet) -> MMTopologyCache: + adjacency = parameter_set.mol2.adjacency + excluded_12: set[tuple[int, int]] = set() + excluded_13: set[tuple[int, int]] = set() + scaled_14: set[tuple[int, int]] = set() + + for start in sorted(adjacency): + distances: dict[int, int] = {start: 0} + queue: deque[int] = deque([start]) + + while queue: + node = queue.popleft() + depth = distances[node] + if depth >= 3: + continue + for neighbor in sorted(adjacency[node]): + if neighbor in distances: + continue + distances[neighbor] = depth + 1 + queue.append(neighbor) + + for atom, distance in distances.items(): + if atom <= start: + continue + pair = _pair(start, atom) + if distance == 1: + excluded_12.add(pair) + elif distance == 2: + excluded_13.add(pair) + elif distance == 3: + scaled_14.add(pair) + + proper_by_center_bond: dict[tuple[int, int], list[Dihedral]] = {} + for dihedral in sorted(parameter_set.dihedrals, key=lambda item: item.atoms): + proper_by_center_bond.setdefault(_center_bond(dihedral), []).append(dihedral) + + return MMTopologyCache( + excluded_12=excluded_12, + excluded_13=excluded_13, + scaled_14=scaled_14, + proper_by_center_bond=proper_by_center_bond, + ) + + +def evaluate_mm_energy( + atoms: Atoms, + parameter_set: CorrectionParameterSet, + topology_cache: MMTopologyCache | None = None, + zero_proper_center_bond: tuple[int, int] | None = None, +) -> MMEnergy: + if len(atoms) != len(parameter_set.mol2.atoms): + raise ValueError( + f"Atoms length ({len(atoms)}) does not match parameter set size ({len(parameter_set.mol2.atoms)})." + ) + + positions = atoms.get_positions() + cache = topology_cache if topology_cache is not None else build_mm_topology_cache(parameter_set) + zero_center = None if zero_proper_center_bond is None else _pair(*zero_proper_center_bond) + + bond_energy = 0.0 + for bond in parameter_set.bonds: + if bond.kBond is None or bond.rEq is None: + continue + r = distance_angstrom(positions, *bond.atoms) + bond_energy += bond.kBond * (r - bond.rEq) ** 2 + + angle_energy = 0.0 + for angle in parameter_set.angles: + if angle.kTheta is None or angle.thetaEq is None: + continue + theta = angle_radians(positions, *angle.atoms) + angle_energy += angle.kTheta * (theta - angle.thetaEq) ** 2 + + proper_energy = 0.0 + for dihedral in parameter_set.dihedrals: + if zero_center is not None and _center_bond(dihedral) == zero_center: + continue + if not dihedral.terms: + continue + phi = dihedral_radians(positions, *dihedral.atoms) + for term in dihedral.terms: + proper_energy += term.kPhi * (1.0 + cos(term.period * phi - term.phase)) + + improper_energy = 0.0 + for improper in parameter_set.impropers: + if not improper.terms: + continue + phi = dihedral_radians(positions, *improper.atoms) + for term in improper.terms: + improper_energy += term.kPhi * (1.0 + cos(term.period * phi - term.phase)) + + vdw_energy = 0.0 + elec_energy = 0.0 + nonbonds = parameter_set.nonbonds + for i in range(1, len(nonbonds) + 1): + atom_i = nonbonds[i - 1] + for j in range(i + 1, len(nonbonds) + 1): + pair = _pair(i, j) + if pair in cache.excluded_12 or pair in cache.excluded_13: + continue + + atom_j = nonbonds[j - 1] + r = distance_angstrom(positions, i, j) + if r <= _TOL: + raise ValueError(f"Nonbonded distance is too small for pair {pair}: {r}") + + if atom_i.rmin_half is not None and atom_i.epsilon is not None and atom_j.rmin_half is not None and atom_j.epsilon is not None: + rij = atom_i.rmin_half + atom_j.rmin_half + epsilon_ij = sqrt(atom_i.epsilon * atom_j.epsilon) + ratio = rij / r + ratio6 = ratio ** 6 + vdw = epsilon_ij * (ratio6 ** 2 - 2.0 * ratio6) + if pair in cache.scaled_14: + vdw /= SCNB + vdw_energy += vdw + + elec = COULOMB_KCAL_ANG_E2 * atom_i.charge * atom_j.charge / r + if pair in cache.scaled_14: + elec /= SCEE + elec_energy += elec + + total = _total_from_terms( + bond=bond_energy, + angle=angle_energy, + proper=proper_energy, + improper=improper_energy, + vdw=vdw_energy, + elec=elec_energy, + ) + return MMEnergy( + bond=bond_energy, + angle=angle_energy, + proper=proper_energy, + improper=improper_energy, + vdw=vdw_energy, + elec=elec_energy, + total=total, + ) diff --git a/maple/function/dispatcher/parmfit/utils/mlip_tools.py b/maple/function/dispatcher/parmfit/utils/mlip_tools.py new file mode 100644 index 00000000..ec5d3b3d --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/mlip_tools.py @@ -0,0 +1,121 @@ +"""Utilities for evaluating optional MAPLE model properties inside workflows.""" + +from __future__ import annotations + +import gc + +import numpy as np + +from maple.function.calculator.set_calculator import SetCalculator + + +def resolve_charge_model_class( + model_name: str, + *, + device=None, + output: str, +) -> tuple[str, type]: + """Resolve a charge model through ParmFit's existing SetCalculator integration.""" + resolver = SetCalculator( + device=device, + model=model_name, + output=output, + ) + calculator_class = resolver._discover_calculator_class(resolver.model) + return resolver.model, calculator_class + + +def resolve_charge_calculator( + model_name: str, + *, + atoms, + output: str, +): + """Return a calculator for ``model_name``, reusing the active model when possible.""" + active_calculator = getattr(atoms, "calc", None) + device = ( + getattr(active_calculator, "device", None) + if active_calculator is not None + else None + ) + canonical, _ = resolve_charge_model_class( + model_name, + device=device, + output=output, + ) + main_name = ( + getattr(active_calculator, "model_name", None) + if active_calculator is not None + else None + ) + if ( + active_calculator is not None + and main_name is not None + and str(main_name).strip().lower() == canonical + ): + return active_calculator, canonical + + if device is None: + raise ValueError( + f"Cannot initialize charge model {canonical!r}: " + "the active calculator does not provide a device." + ) + + calculator = SetCalculator( + device=device, + model=canonical, + output=output, + atoms=atoms, + ).set_calculator() + return calculator, canonical + + +def calculator_atomic_charges(calculator, atoms, *, model_name: str) -> np.ndarray: + """Evaluate the standard ASE ``charges`` property with minimal shape checks.""" + properties = tuple(getattr(calculator, "implemented_properties", ())) + if "charges" not in properties: + raise ValueError( + f"MAPLE model {model_name!r} does not provide the ASE 'charges' property." + ) + charges = np.asarray(calculator.get_property("charges", atoms), dtype=float).reshape(-1) + if charges.size != len(atoms): + raise ValueError( + f"MAPLE model {model_name!r} returned {charges.size} charges for {len(atoms)} atoms." + ) + if not np.all(np.isfinite(charges)): + raise ValueError(f"MAPLE model {model_name!r} returned non-finite charges.") + return charges.copy() + + +def release_auxiliary_calculator_memory(device) -> None: + """Release unreachable model objects and return unused CUDA blocks.""" + gc.collect() + if device is None or not str(device).lower().startswith("cuda"): + return + + import torch + + if torch.cuda.is_available(): + with torch.cuda.device(device): + torch.cuda.empty_cache() + + +def release_charge_calculator_cache( + calculators: dict, + *, + active_calculators, +) -> None: + """Drop auxiliary charge models while preserving calculators owned by Atoms.""" + active_ids = { + id(calculator) + for calculator in active_calculators + if calculator is not None + } + auxiliary_devices = { + str(getattr(calculator, "device", None)): getattr(calculator, "device", None) + for calculator in calculators.values() + if id(calculator) not in active_ids + } + calculators.clear() + for device in auxiliary_devices.values(): + release_auxiliary_calculator_memory(device) diff --git a/maple/function/dispatcher/parmfit/utils/model.py b/maple/function/dispatcher/parmfit/utils/model.py new file mode 100644 index 00000000..96f93593 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/model.py @@ -0,0 +1,365 @@ +"""Usage: build capped residue models and convert them to ASE/PDB forms.""" + +from __future__ import annotations + +from collections import defaultdict +from itertools import combinations +from typing import Optional + +import numpy as np + +from .capping import build_ace_cap, build_gly_bridge, build_nme_cap +from .context import find_prev_next_peptide_residues +from .structure import ( + _pair_is_bonded, + copy_residue, + covalent_cutoff, + get_atom_xyz, + get_resid_key, + is_peptide_like, + max_serial, + residue_sort_key, +) + + +def flatten_model_atoms(model: dict) -> list[tuple[dict, dict]]: + flattened: list[tuple[dict, dict]] = [] + for residue in model["residues"]: + for atom in sorted(residue["atoms"], key=lambda item: item["serial"]): + flattened.append((residue, atom)) + return flattened + + +def rebuild_model_index(model: dict) -> dict: + model["residues"] = sorted(model["residues"], key=residue_sort_key) + serial_to_atom: dict[int, dict] = {} + serial_to_residue: dict[int, dict] = {} + for residue in model["residues"]: + residue["atoms"] = sorted(residue["atoms"], key=lambda atom: atom["serial"]) + residue["coords"] = np.asarray([atom["xyz"] for atom in residue["atoms"]], dtype=float) + for atom in residue["atoms"]: + serial_to_atom[atom["serial"]] = atom + serial_to_residue[atom["serial"]] = residue + model["serial_to_atom"] = serial_to_atom + model["serial_to_residue"] = serial_to_residue + for key in ("explicit_pairs", "bond_pairs", "coordination_pairs"): + if key in model: + model[key] = { + pair for pair in model[key] if pair[0] in serial_to_atom and pair[1] in serial_to_atom + } + model.pop("_pair_cache", None) + return model + + +def copy_structure_subset(structure: dict, residues: list[dict]) -> dict: + copied_residues = [copy_residue(residue) for residue in sorted(residues, key=residue_sort_key)] + model = { + "path": structure.get("path"), + "residues": copied_residues, + "explicit_pairs": { + pair + for pair in structure["explicit_pairs"] + if pair[0] in structure["serial_to_atom"] and pair[1] in structure["serial_to_atom"] + }, + } + for key in ("bond_pairs", "coordination_pairs"): + if key in structure: + model[key] = { + pair + for pair in structure[key] + if pair[0] in structure["serial_to_atom"] and pair[1] in structure["serial_to_atom"] + } + return rebuild_model_index(model) + + +def _structure_residue_map(structure: dict) -> dict[tuple[str, int, str], dict]: + return {get_resid_key(residue): residue for residue in structure["residues"]} + + +def _collect_gly_bridge_keys( + structure: dict, + selected_residues: list[dict], + *, + max_gap: int = 5, +) -> set[tuple[str, int, str]]: + selected_keys = {get_resid_key(residue) for residue in selected_residues} + peptide_residues = [ + residue + for residue in sorted(selected_residues, key=residue_sort_key) + if residue["kind"] == "protein" and is_peptide_like(residue) + ] + + bridge_keys: set[tuple[str, int, str]] = set() + for left, right in zip(peptide_residues, peptide_residues[1:], strict=False): + if left["chain"] != right["chain"]: + continue + gap = int(right["resseq"]) - int(left["resseq"]) + if gap <= 1 or gap > max_gap: + continue + for candidate in structure["residues"]: + if candidate["chain"] != left["chain"]: + continue + if candidate["kind"] != "protein" or not is_peptide_like(candidate): + continue + if not (int(left.get("_index", 0)) < int(candidate.get("_index", 0)) < int(right.get("_index", 0))): + continue + candidate_key = get_resid_key(candidate) + if candidate_key in selected_keys: + continue + bridge_keys.add(candidate_key) + return bridge_keys + + +def _replace_bridge_residues( + model: dict, + structure: dict, + bridge_keys: set[tuple[str, int, str]], + *, + bond_policy: str = "auto", +) -> None: + if not bridge_keys: + return + source_by_key = _structure_residue_map(structure) + next_serial = max_serial(model) + 1 + rebuilt_residues: list[dict] = [] + for residue in model["residues"]: + residue_key = get_resid_key(residue) + if residue_key not in bridge_keys: + rebuilt_residues.append(residue) + continue + source_residue = source_by_key[residue_key] + prev_residue, _ = find_prev_next_peptide_residues(structure, source_residue, bond_policy=bond_policy) + bridge_residue, next_serial = build_gly_bridge(source_residue, next_serial, prev_residue=prev_residue) + bridge_residue["_index"] = source_residue.get("_index", residue.get("_index", 0)) + rebuilt_residues.append(bridge_residue) + model["residues"] = rebuilt_residues + model.pop("bond_pairs", None) + model.pop("coordination_pairs", None) + rebuild_model_index(model) + + +def _cap_outer_peptide_boundaries(model: dict, structure: dict, *, bond_policy: str = "auto") -> None: + source_by_key = _structure_residue_map(structure) + included_keys = {get_resid_key(residue) for residue in model["residues"]} + next_serial = max_serial(model) + 1 + cap_residues: list[dict] = [] + + for residue in model["residues"]: + residue_key = get_resid_key(residue) + source_residue = source_by_key.get(residue_key) + if source_residue is None or not is_peptide_like(source_residue): + continue + + prev_residue, next_residue = find_prev_next_peptide_residues(structure, source_residue, bond_policy=bond_policy) + residue_index = int(residue.get("_index", source_residue.get("_index", 0))) + + prev_key = get_resid_key(prev_residue) if prev_residue is not None else None + if prev_key not in included_keys: + ace_residue, next_serial = build_ace_cap(source_residue, next_serial, prev_residue=prev_residue) + ace_residue["_index"] = residue_index - 1 + cap_residues.append(ace_residue) + + next_key = get_resid_key(next_residue) if next_residue is not None else None + if next_key not in included_keys: + nme_residue, next_serial = build_nme_cap(source_residue, next_serial, next_residue=next_residue) + nme_residue["_index"] = residue_index + 1 + cap_residues.append(nme_residue) + + if not cap_residues: + return + model["residues"].extend(cap_residues) + model.pop("bond_pairs", None) + model.pop("coordination_pairs", None) + rebuild_model_index(model) + + +def build_capped_selected_model( + structure: dict, + selected_residues: list[dict], + *, + bond_policy: str = "auto", +) -> dict: + bridge_keys = _collect_gly_bridge_keys(structure, selected_residues) + structure_by_key = _structure_residue_map(structure) + bridge_residues = [structure_by_key[key] for key in sorted(bridge_keys)] + model = copy_structure_subset(structure, selected_residues + bridge_residues) + _replace_bridge_residues(model, structure, bridge_keys, bond_policy=bond_policy) + _cap_outer_peptide_boundaries(model, structure, bond_policy=bond_policy) + return model + + +def model_to_atoms(model: dict, charge: Optional[int] = None, mult: Optional[int] = None): + from ase import Atoms + + symbols: list[str] = [] + coords: list[np.ndarray] = [] + serials: list[int] = [] + residue_offsets: list[tuple[tuple[str, int, str], int, int]] = [] + start = 0 + for residue in model["residues"]: + atoms = sorted(residue["atoms"], key=lambda atom: atom["serial"]) + for atom in atoms: + symbols.append(atom["element"].title()) + coords.append(get_atom_xyz(atom)) + serials.append(int(atom["serial"])) + stop = start + len(atoms) + residue_offsets.append((get_resid_key(residue), start, stop)) + start = stop + + ase_atoms = Atoms(symbols=symbols, positions=np.asarray(coords, dtype=float)) + resolved_charge = model.get("charge") if charge is None else charge + resolved_mult = model.get("mult") if mult is None else mult + if resolved_charge is not None: + ase_atoms.info["charge"] = int(resolved_charge) + if resolved_mult is not None: + ase_atoms.info["mult"] = int(resolved_mult) + ase_atoms.info["spin"] = (int(resolved_mult) - 1) / 2 + ase_atoms.info["parmfit_serials"] = serials + ase_atoms.info["parmfit_residue_offsets"] = residue_offsets + return ase_atoms + + +def update_model_from_atoms(model: dict, atoms) -> dict: + positions = np.asarray(atoms.get_positions(), dtype=float) + updated_residues: list[dict] = [] + serial_to_atom: dict[int, dict] = {} + serial_to_residue: dict[int, dict] = {} + offset = 0 + for residue in model["residues"]: + copied = copy_residue(residue) + ordered_atoms = sorted(copied["atoms"], key=lambda atom: atom["serial"]) + for local_index, atom in enumerate(ordered_atoms): + atom["xyz"] = np.array(positions[offset + local_index], dtype=float) + serial_to_atom[atom["serial"]] = atom + serial_to_residue[atom["serial"]] = copied + copied["atoms"] = ordered_atoms + copied["coords"] = np.asarray([atom["xyz"] for atom in ordered_atoms], dtype=float) + updated_residues.append(copied) + offset += len(ordered_atoms) + + updated = dict(model) + updated["residues"] = updated_residues + for key in ("explicit_pairs", "bond_pairs", "coordination_pairs"): + if key in model: + updated[key] = set(model[key]) + updated["serial_to_atom"] = serial_to_atom + updated["serial_to_residue"] = serial_to_residue + updated.pop("_pair_cache", None) + if "charge" not in updated and "charge" in atoms.info: + updated["charge"] = int(atoms.info["charge"]) + if "mult" not in updated and "mult" in atoms.info: + updated["mult"] = int(atoms.info["mult"]) + return updated + + +def write_model_pdb(path: str, model_or_residues: dict | list[dict]) -> None: + residues = model_or_residues["residues"] if isinstance(model_or_residues, dict) else model_or_residues + sorted_residues = sorted(residues, key=residue_sort_key) + with open(path, "w", encoding="utf-8") as handle: + for index, residue in enumerate(sorted_residues): + record = "ATOM" if residue["kind"] in {"protein", "cap", "small_model"} else "HETATM" + chain = residue["chain"] if residue["chain"] != "_" else "A" + for atom in sorted(residue["atoms"], key=lambda item: item["serial"]): + x, y, z = get_atom_xyz(atom) + element = atom["element"][-2:].rjust(2) + handle.write( + f"{record:<6}{int(atom['serial']):5d} {atom['name'][:4]:>4s} {residue['resname'][:3]:>3s} " + f"{chain[:1]:1s}{int(residue['resseq']):4d}{residue['icode'][:1]:1s} " + f"{x:8.3f}{y:8.3f}{z:8.3f}{1.0:6.2f}{0.0:6.2f} {element:>2s}\n" + ) + next_residue = sorted_residues[index + 1] if index + 1 < len(sorted_residues) else None + next_is_atom = next_residue is not None and next_residue["kind"] in {"protein", "cap", "small_model"} + next_chain = None if next_residue is None else ("A" if next_residue["chain"] == "_" else next_residue["chain"]) + if record == "ATOM" and (not next_is_atom or next_chain != chain): + handle.write("TER\n") + handle.write("END\n") + + +def _pair_bonded_without_structure(atom1: dict, atom2: dict) -> bool: + cutoff = covalent_cutoff(atom1, atom2) + delta = get_atom_xyz(atom1) - get_atom_xyz(atom2) + return float(np.sqrt(np.dot(delta, delta))) <= cutoff + + +def infer_bond_pairs(model: dict, source_structure: Optional[dict] = None, bond_policy: str = "auto") -> list[tuple[int, int]]: + atoms = [atom for _, atom in flatten_model_atoms(model)] + serial_to_index = {atom["serial"]: index for index, atom in enumerate(atoms, start=1)} + if bond_policy == "auto" and len(serial_to_index) == len(atoms): + graph_source = source_structure if source_structure is not None and source_structure.get("bond_pairs") else model + if graph_source.get("bond_pairs"): + bonds = [ + tuple(sorted((serial_to_index[left], serial_to_index[right]))) + for left, right in graph_source["bond_pairs"] + if left in serial_to_index and right in serial_to_index + ] + known_serials = set(graph_source.get("serial_to_atom", serial_to_index)) + new_indices = [index for index, atom in enumerate(atoms) if atom["serial"] not in known_serials] + if not new_indices: + return sorted(set(bonds)) + for left, right in combinations(range(len(atoms)), 2): + if left not in new_indices and right not in new_indices: + continue + if _pair_bonded_without_structure(atoms[left], atoms[right]): + bonds.append((left + 1, right + 1)) + return sorted(set(bonds)) + bonds: list[tuple[int, int]] = [] + for left, right in combinations(range(len(atoms)), 2): + atom1 = atoms[left] + atom2 = atoms[right] + if ( + source_structure is not None + and atom1["serial"] in source_structure["serial_to_atom"] + and atom2["serial"] in source_structure["serial_to_atom"] + ): + bonded = _pair_is_bonded( + source_structure, + source_structure["serial_to_atom"][atom1["serial"]], + source_structure["serial_to_atom"][atom2["serial"]], + bond_policy=bond_policy, + ) + else: + bonded = _pair_bonded_without_structure(atom1, atom2) + if bonded: + bonds.append((left + 1, right + 1)) + return bonds + + +def build_bond_angle_terms( + model: dict, + source_structure: Optional[dict] = None, + bond_policy: str = "auto", + bond_pairs: Optional[list[tuple[int, int]]] = None, +): + try: + from .readparm import Angle, Bond + except ImportError: # pragma: no cover + from readparm import Angle, Bond # type: ignore + + atoms = [atom for _, atom in flatten_model_atoms(model)] + bonds = bond_pairs if bond_pairs is not None else infer_bond_pairs( + model, + source_structure=source_structure, + bond_policy=bond_policy, + ) + adjacency: dict[int, set[int]] = defaultdict(set) + bond_terms: list[Bond] = [] + for left, right in bonds: + adjacency[left].add(right) + adjacency[right].add(left) + atom_types = ( + atoms[left - 1].get("atom_type") or atoms[left - 1].get("amber_type") or atoms[left - 1]["element"], + atoms[right - 1].get("atom_type") or atoms[right - 1].get("amber_type") or atoms[right - 1]["element"], + ) + bond_terms.append(Bond(atoms=(left, right), atom_types=atom_types)) + + angle_terms: list[Angle] = [] + for center, neighbors in adjacency.items(): + for left, right in combinations(sorted(neighbors), 2): + atom_types = ( + atoms[left - 1].get("atom_type") or atoms[left - 1].get("amber_type") or atoms[left - 1]["element"], + atoms[center - 1].get("atom_type") or atoms[center - 1].get("amber_type") or atoms[center - 1]["element"], + atoms[right - 1].get("atom_type") or atoms[right - 1].get("amber_type") or atoms[right - 1]["element"], + ) + angle_terms.append(Angle(atoms=(left, center, right), atom_types=atom_types)) + + return bond_terms, angle_terms diff --git a/maple/function/dispatcher/parmfit/utils/mol2_tools.py b/maple/function/dispatcher/parmfit/utils/mol2_tools.py new file mode 100644 index 00000000..cc92969a --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/mol2_tools.py @@ -0,0 +1,119 @@ +"""Token-preserving MOL2 coordinate, charge, and atom-type updates.""" + +from __future__ import annotations + +import os +from pathlib import Path +import re + +import numpy as np + + +_TOKEN_RE = re.compile(r"\S+") + + +def _replacement_map( + atom_index: int, + *, + positions: np.ndarray | None, + charges: np.ndarray | None, + atom_types: tuple[str, ...] | None, +) -> dict[int, str]: + replacements: dict[int, str] = {} + if positions is not None: + replacements.update( + { + 2: f"{positions[atom_index, 0]:.6f}", + 3: f"{positions[atom_index, 1]:.6f}", + 4: f"{positions[atom_index, 2]:.6f}", + } + ) + if atom_types is not None: + replacements[5] = atom_types[atom_index] + if charges is not None: + replacements[8] = f"{charges[atom_index]:.8f}" + return replacements + + +def write_updated_mol2( + source_path: str | os.PathLike[str], + target_path: str | os.PathLike[str], + *, + positions=None, + charges=None, + atom_types=None, +) -> str: + """Update selected atom fields while preserving all other MOL2 content.""" + source_path = os.fspath(source_path) + target_path = os.fspath(target_path) + position_array = None if positions is None else np.asarray(positions, dtype=float) + charge_array = None if charges is None else np.asarray(charges, dtype=float).reshape(-1) + type_values = None if atom_types is None else tuple(str(value) for value in atom_types) + + expected = None + for values in (position_array, charge_array, type_values): + if values is None: + continue + count = int(values.shape[0]) if hasattr(values, "shape") else len(values) + if expected is None: + expected = count + elif count != expected: + raise ValueError("MOL2 update arrays must have identical atom counts.") + if position_array is not None and ( + position_array.ndim != 2 or position_array.shape[1] != 3 + ): + raise ValueError("MOL2 positions must have shape (N, 3).") + if charge_array is not None and not np.all(np.isfinite(charge_array)): + raise ValueError("MOL2 charges must be finite.") + + with open(source_path, "r", encoding="utf-8", errors="replace") as handle: + lines = handle.readlines() + + output_lines: list[str] = [] + in_atoms = False + atom_index = 0 + for raw in lines: + stripped = raw.strip() + if stripped.startswith("@"): + in_atoms = stripped.upper() == "@ATOM" + output_lines.append(raw) + continue + if not in_atoms or not stripped: + output_lines.append(raw) + continue + + spans = [match.span() for match in _TOKEN_RE.finditer(raw)] + if len(spans) < 6: + raise ValueError(f"Invalid MOL2 atom line in {source_path}: {raw.rstrip()}") + replacements = _replacement_map( + atom_index, + positions=position_array, + charges=charge_array, + atom_types=type_values, + ) + appended_fields: list[str] = [] + if charge_array is not None and len(spans) < 9: + charge_value = replacements.pop(8) + if len(spans) == 6: + appended_fields.extend(("1", "MOL")) + elif len(spans) == 7: + appended_fields.append("MOL") + appended_fields.append(charge_value) + updated = raw + for token_index in sorted(replacements, reverse=True): + start, end = spans[token_index] + updated = updated[:start] + replacements[token_index] + updated[end:] + if appended_fields: + newline = "\n" if updated.endswith("\n") else "" + updated = updated.rstrip("\r\n") + " " + " ".join(appended_fields) + newline + output_lines.append(updated) + atom_index += 1 + + if expected is not None and atom_index != expected: + raise ValueError( + f"MOL2 atom count ({atom_index}) does not match update size ({expected})." + ) + Path(target_path).parent.mkdir(parents=True, exist_ok=True) + with open(target_path, "w", encoding="utf-8") as handle: + handle.writelines(output_lines) + return os.path.abspath(target_path) diff --git a/maple/function/dispatcher/parmfit/utils/outputparm.py b/maple/function/dispatcher/parmfit/utils/outputparm.py new file mode 100644 index 00000000..47647e08 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/outputparm.py @@ -0,0 +1,583 @@ +"""Usage: write Amber and GROMACS parameter files from parmfit parameters.""" + +from __future__ import annotations + +from copy import deepcopy +import os +from math import degrees + +import numpy as np +from ase import Atoms + +from .mechanics import build_mm_topology_cache +from .mol2_tools import write_updated_mol2 +from .readparm import CorrectionParameterSet + + +_KCAL_TO_KJ = 4.184 +_ANG_TO_NM = 0.1 +_BOX_PADDING_NM = 0.5 +_MIN_BOX_LENGTH_NM = 0.5 +_SIGMA_DENOM = 2.0 ** (1.0 / 6.0) +# Letters that are not element symbols come first. teLeap and ParmEd both read an +# unfamiliar type's leading character as an element symbol, so "U0" is taken for +# uranium and "N3" for nitrogen. The element letters stay in the pool as overflow +# because the two-character type space is too small to give any of them up. +_MAPLE_TYPE_LETTERS = ( + "Z", "J", "L", "M", "Q", "R", "T", "X", "E", + "U", "V", "I", "K", "N", "P", "S", "W", "Y", "B", +) +_MAPLE_TYPE_SUFFIXES = "0123456789ABCDEFGHIJKLMNOPQRSTUVWXYZ" +_ATOMIC_FALLBACK = { + "H": (1, 1.008), + "B": (5, 10.81), + "C": (6, 12.01), + "N": (7, 14.01), + "O": (8, 16.00), + "F": (9, 19.00), + "P": (15, 30.97), + "S": (16, 32.06), + "CL": (17, 35.45), + "BR": (35, 79.904), + "I": (53, 126.90), +} +_FF_ATOM_TYPES = { + # ========================================== + # (Amino Acid - ff14/19SB & GAFF2 Custom) + # ========================================== + + # (Hydrogen) + "H": "sp3", "H1": "sp3", "H2": "sp3", "H3": "sp3", "H4": "sp3", "H5": "sp3", + "HA": "sp3", "HC": "sp3", "HO": "sp3", "HP": "sp3", "HS": "sp3", "HW": "sp3", "HZ": "sp3", + "h1": "sp3", "h2": "sp3", "h3": "sp3", "h4": "sp3", "h5": "sp3", "ha": "sp3", + "hc": "sp3", "hn": "sp3", "ho": "sp3", "hp": "sp3", "hs": "sp3", "hw": "sp3", "hx": "sp3", + # (Carbon) + "C": "sp2", "C*": "sp2", "C0": "sp3", "2C": "sp3", "3C": "sp3", "C4": "sp2", "C5": "sp2", "C8": "sp3", + "CA": "sp2", "CB": "sp2", "CC": "sp2", "CD": "sp2", "CH": "sp3", "CI": "sp3", "CJ": "sp2", + "CK": "sp2", "CM": "sp2", "CN": "sp2", "CO": "sp2", "CP": "sp2", "CQ": "sp2", "CR": "sp2", + "CS": "sp2", "CT": "sp3", "CV": "sp2", "CW": "sp2", "CX": "sp3", "CY": "sp2", "CZ": "sp2", "XC": "sp3", + "c": "sp2", "c1": "sp2", "c2": "sp2", "c3": "sp3", "c5": "sp3", "c6": "sp3", + "ca": "sp2", "cc": "sp2", "cd": "sp2", "ce": "sp2", "cf": "sp2", "cg": "sp2", + "ch": "sp2", "cp": "sp2", "cq": "sp2", "cs": "sp2", "cu": "sp2", "cv": "sp2", + "cx": "sp2", "cy": "sp2", "cz": "sp2", + # (Nitrogen) + "N": "sp2", "N*": "sp2", "N2": "sp2", "N3": "sp3", "NA": "sp2", "NB": "sp2", + "NC": "sp2", "NP": "sp2", "NQ": "sp2", "NT": "sp3", "NY": "sp2", + "n": "sp2", "n+": "sp3", "n1": "sp2", "n2": "sp2", "n3": "sp3", "n4": "sp3", "n5": "sp3", + "n6": "sp3", "n7": "sp3", "n8": "sp3", "n9": "sp3", "na": "sp2", "nb": "sp2", "nc": "sp2", + "nd": "sp2", "ne": "sp2", "nf": "sp2", "nh": "sp2", "ni": "sp2", "nj": "sp2", "nk": "sp3", + "nl": "sp3", "nm": "sp2", "nn": "sp2", "no": "sp2", "np": "sp3", "nq": "sp3", "ns": "sp2", + "nt": "sp2", "nu": "sp2", "nv": "sp2", "nx": "sp3", "ny": "sp3", "nz": "sp3", + # (Oxygen) + "O": "sp2", "O2": "sp2", "OH": "sp3", "OP": "sp2", "OS": "sp3", "OW": "sp3", + "o": "sp2", "o2": "sp2", "oh": "sp3", "op": "sp3", "oq": "sp3", "os": "sp3", "ow": "sp3", + # (Sulfur & Phosphorus) + "S": "sp3", "SH": "sp3", + "s": "sp2", "s2": "sp2", "s3": "sp3", "s4": "sp3", "s6": "sp3", "sh": "sp3", + "sp": "sp3", "sq": "sp3", "ss": "sp3", "sx": "sp3", "sy": "sp3", + "P": "sp3", "LP": "sp3", "EP": "sp3", + "p2": "sp2", "p3": "sp3", "p4": "sp3", "p5": "sp3", "pb": "sp3", "pc": "sp3", "pd": "sp3", + "pe": "sp3", "pf": "sp3", "px": "sp3", "py": "sp3", + # (Halogens) + "F": "sp3", "Cl": "sp3", "Br": "sp3", "I": "sp3", + "f": "sp3", "cl": "sp3", "br": "sp3", "i": "sp3", + # (Ions) Amber spells ions "Zn2+"/"Na+"/"C0", never as a bare element symbol. + # Bare symbols collide with the organic types above -- "CA"/"NA"/"CO" are the + # ff14SB ring carbon and nitrogens and "ca"/"cu"/"ni" the gaff2 aromatic and + # conjugated ones -- and a repeated key in a dict literal silently keeps the + # last value, so spelling them that way retyped seven aromatic types as sp3. + "MG": "sp3", "CU": "sp3", "FE": "sp3", "Zn": "sp3", + "Li+": "sp3", "Na+": "sp3", "K+": "sp3", "Rb+": "sp3", "Cs+": "sp3", + "F-": "sp3", "Cl-": "sp3", "Br-": "sp3", "I-": "sp3", + "Be2+": "sp3", "Cu2+": "sp3", "Ni2+": "sp3", "Pt2+": "sp3", "Zn2+": "sp3", + "Co2+": "sp3", "Pd2+": "sp3", "Ag2+": "sp3", "Cr2+": "sp3", "Fe2+": "sp3", + "Mg2+": "sp3", "V2+": "sp3", "Mn2+": "sp3", "Hg2+": "sp3", "Cd2+": "sp3", + "Yb2+": "sp3", "Ca2+": "sp3", "Sn2+": "sp3", "Pb2+": "sp3", "Eu2+": "sp3", + "Sr2+": "sp3", "Sm2+": "sp3", "Ba2+": "sp3", "Ra2+": "sp3", + "Al3+": "sp3", "Ce3+": "sp3", "Cr3+": "sp3", "Dy3+": "sp3", "Er3+": "sp3", + "Eu3+": "sp3", "Fe3+": "sp3", "Gd3+": "sp3", "In3+": "sp3", "La3+": "sp3", + "Lu3+": "sp3", "Nd3+": "sp3", "Pr3+": "sp3", "Sm3+": "sp3", "Tb3+": "sp3", + "Tl3+": "sp3", "Tm3+": "sp3", "Y3+": "sp3", + "Ce4+": "sp3", "Hf4+": "sp3", "Pu4+": "sp3", "Th4+": "sp3", "U4+": "sp3", "Zr4+": "sp3", +} + +# Snapshot of two-character uppercase/alnum Amber atom types observed in the +# bundled leap parm/lib/prep data. MAPLE generated types must avoid these so +# NCAA/protein crossterms such as CX/XC keep their force-field meaning. +_AMBER_RESERVED_TWO_CHAR_TYPES = frozenset( + """ + 2C 3C 6C 6D 6E 6F 6H 6I 6J 6K 6L 6M 6N 6P 6Q 6R 6S 6T 6V 6W 6Y 8C A1 A3 + A5 A6 A7 A9 AA AB AC AE AG AL AN AP AR AS B1 B2 BA BB BE BG BP BR BS BT + BX BY C0 C1 C2 C3 C4 C5 C6 C7 C8 C9 CA CB CC CD CE CF CG CH CI CJ CK CL + CM CN CO CP CQ CR CS CT CU CV CW CX CY CZ D1 D2 D3 D4 DA DC DE DG DR DS + DT DU EC ED EP EU F1 F2 F3 F4 F5 F6 FE FZ G1 G2 G3 G5 G6 G7 G9 GA GC GD + GE GL GN GT H0 H1 H2 H3 H4 H5 H6 H7 H8 H9 HA HB HC HD HE HF HG HH HK HM + HN HO HP HR HS HT HW HX HZ IB ID II IM IN IP LA LI LJ LP LU M0 M1 M2 M4 + MC MD MG MN MW MY N1 N2 N3 N4 N5 N6 N7 N9 NA NB NC ND NE NF NG NH NI NL + NO NP NR NT NY NZ O1 O2 O3 O4 O5 O6 O7 O8 O9 OA OB OD OE OF OG OH OK OL + OM ON OP OQ OR OS OT OV OW OX OZ P2 PA PB PC PD PE PH PI PR PS PT Q1 Q2 + Q3 Q4 QC QK QL QM QN QR R0 R1 R2 R3 R4 RA RB RC RE RG RO RU S1 S2 S3 S4 + SA SC SD SE SF SG SH SM SO SP SR SS ST SX T3 T5 TA TB TC TG TH TJ TL TM + TN TO TP U1 U2 U3 U4 U5 UD UE UN V2 VS XC Y1 Y3 YC ZN + """.split() +) | frozenset( + atom_type + for atom_type in _FF_ATOM_TYPES + if len(atom_type) == 2 and atom_type.isupper() and atom_type.isalnum() +) + + +def _section(title: str, body: list[str]) -> list[str]: + return [f"[ {title} ]\n"] + body + ["\n"] + + +def _comment(line: str) -> str: + return f"; {line}\n" + + +def _normalize_symbol(symbol: str) -> str: + if len(symbol) <= 1: + return symbol.upper() + return symbol[0].upper() + symbol[1:].lower() + + +def _atomic_number_and_mass(symbol: str) -> tuple[int, float]: + normalized = _normalize_symbol(symbol) + try: + from ase.data import atomic_masses, atomic_numbers # type: ignore + + atomic_number = int(atomic_numbers[normalized]) + return atomic_number, float(atomic_masses[atomic_number]) + except Exception: + key = normalized.upper() + if key not in _ATOMIC_FALLBACK: + raise ValueError(f"GROMACS export does not know atomic number/mass for element '{symbol}'.") + return _ATOMIC_FALLBACK[key] + + +def _box_lengths_nm(atoms: Atoms) -> tuple[float, float, float]: + positions_nm = np.asarray(atoms.get_positions(), dtype=float) * _ANG_TO_NM + mins = np.min(positions_nm, axis=0) + maxs = np.max(positions_nm, axis=0) + lengths = (maxs - mins) + _BOX_PADDING_NM + lengths = np.maximum(lengths, _MIN_BOX_LENGTH_NM) + return float(lengths[0]), float(lengths[1]), float(lengths[2]) + + +def _title_from_base(output_base: str, title: str | None) -> str: + if title: + return str(title) + return os.path.basename(os.path.splitext(output_base)[0]) or "MAPLE parmfit export" + + +def _format_defaults_lines() -> list[str]: + return [ + _comment("nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ"), + "1 2 yes 0.5 0.83333333\n", + ] + + +def _format_atomtypes_lines(parameter_set: CorrectionParameterSet, atoms: Atoms, meta: dict) -> list[str]: + lines = [_comment("name at.num mass charge ptype sigma epsilon")] + symbols = atoms.get_chemical_symbols() + seen: set[str] = set() + for nonbond in parameter_set.nonbonds: + if nonbond.atom_type in seen: + continue + seen.add(nonbond.atom_type) + atom_index = nonbond.atom - 1 + atomic_number, mass = _atomic_number_and_mass(symbols[atom_index]) + if nonbond.rmin_half is None or nonbond.epsilon is None: + meta["omitted_counts"]["atomtypes"] += 1 + warning = f"atom type {nonbond.atom_type} omitted from [ atomtypes ] because LJ parameters are missing" + meta["warnings"].append(warning) + lines.append(_comment(warning)) + continue + sigma_nm = (2.0 * float(nonbond.rmin_half) / _SIGMA_DENOM) * _ANG_TO_NM + epsilon_kj = float(nonbond.epsilon) * _KCAL_TO_KJ + lines.append( + f"{nonbond.atom_type:<12}{atomic_number:>5d} {mass:>10.6f} 0.00000000 A " + f"{sigma_nm:>12.8f} {epsilon_kj:>12.7f}\n" + ) + return lines + + +def _format_atoms_lines(parameter_set: CorrectionParameterSet, atoms: Atoms) -> list[str]: + lines = [ + _comment("nr type resnr residue atom cgnr charge mass"), + _comment("residue 1 MOL rtp MOL q 0.0"), + ] + symbols = atoms.get_chemical_symbols() + for index, (mol2_atom, nonbond) in enumerate(zip(parameter_set.mol2.atoms, parameter_set.nonbonds), start=1): + _, mass = _atomic_number_and_mass(symbols[index - 1]) + lines.append( + f"{index:>5d} {nonbond.atom_type:>9s} {1:>5d} {'MOL':>6s} {mol2_atom.name:>5s} {index:>5d}" + f" {nonbond.charge:>10.8f} {mass:>10.6f}\n" + ) + return lines + + +def _format_bonds_lines(parameter_set: CorrectionParameterSet, meta: dict) -> list[str]: + lines = [_comment("ai aj funct c0 c1")] + for bond in parameter_set.bonds: + if bond.kBond is None or bond.rEq is None: + meta["omitted_counts"]["bonds"] += 1 + warning = f"bond {bond.atoms} omitted from [ bonds ] because kBond/rEq is missing" + meta["warnings"].append(warning) + lines.append(_comment(warning)) + continue + r0_nm = float(bond.rEq) * _ANG_TO_NM + k_gmx = 2.0 * float(bond.kBond) * _KCAL_TO_KJ * 100.0 + lines.append(f"{bond.atoms[0]:>6d}{bond.atoms[1]:>7d}{1:>6d}{r0_nm:>12.5f}{k_gmx:>14.6f}\n") + return lines + + +def _format_pairs_lines(parameter_set: CorrectionParameterSet) -> list[str]: + cache = build_mm_topology_cache(parameter_set) + lines = [_comment("ai aj funct")] + for atom_i, atom_j in sorted(cache.scaled_14): + lines.append(f"{atom_i:>6d}{atom_j:>7d}{1:>6d}\n") + return lines + + +def _format_angles_lines(parameter_set: CorrectionParameterSet, meta: dict) -> list[str]: + lines = [_comment("ai aj ak funct c0 c1")] + for angle in parameter_set.angles: + if angle.kTheta is None or angle.thetaEq is None: + meta["omitted_counts"]["angles"] += 1 + warning = f"angle {angle.atoms} omitted from [ angles ] because kTheta/thetaEq is missing" + meta["warnings"].append(warning) + lines.append(_comment(warning)) + continue + theta_deg = degrees(float(angle.thetaEq)) + k_gmx = 2.0 * float(angle.kTheta) * _KCAL_TO_KJ + lines.append( + f"{angle.atoms[0]:>6d}{angle.atoms[1]:>7d}{angle.atoms[2]:>7d}{1:>6d}" + f"{theta_deg:>12.6f}{k_gmx:>14.6f}\n" + ) + return lines + + +def _period_to_mult(period: float, label: str, meta: dict) -> int: + rounded = int(round(float(period))) + if abs(float(period) - rounded) > 1.0e-8: + warning = f"{label} period {period} was rounded to integer multiplicity {rounded} for GROMACS export" + meta["warnings"].append(warning) + return rounded + + +def _format_dihedrals_lines(parameter_set: CorrectionParameterSet, meta: dict) -> list[str]: + lines = [_comment("ai aj ak al funct c0 c1 mult")] + for dihedral in parameter_set.dihedrals: + if not dihedral.terms: + meta["omitted_counts"]["dihedrals"] += 1 + warning = f"proper dihedral {dihedral.atoms} omitted from [ dihedrals ] because no torsion terms are assigned" + meta["warnings"].append(warning) + lines.append(_comment(warning)) + continue + for term in dihedral.terms: + lines.append( + f"{dihedral.atoms[0]:>6d}{dihedral.atoms[1]:>7d}{dihedral.atoms[2]:>7d}{dihedral.atoms[3]:>7d}{1:>6d}" + f"{degrees(float(term.phase)):>12.7f}{(float(term.kPhi) * _KCAL_TO_KJ):>12.7f}" + f"{_period_to_mult(term.period, f'proper dihedral {dihedral.atoms}', meta):>5d}\n" + ) + for improper in parameter_set.impropers: + if not improper.terms: + meta["omitted_counts"]["impropers"] += 1 + continue + for term in improper.terms: + lines.append( + f"{improper.atoms[0]:>6d}{improper.atoms[1]:>7d}{improper.atoms[2]:>7d}{improper.atoms[3]:>7d}{4:>6d}" + f"{degrees(float(term.phase)):>12.7f}{(float(term.kPhi) * _KCAL_TO_KJ):>12.7f}" + f"{_period_to_mult(term.period, f'improper {improper.atoms}', meta):>5d}\n" + ) + return lines + + +def _format_system_lines(title: str) -> list[str]: + return [_comment("Name"), f"{title}\n"] + + +def _format_molecules_lines() -> list[str]: + return [_comment("Compound #mols"), f"{'MOL':<16}{1:>5d}\n"] + + +def allocate_maple_atom_types(count: int, existing_types: set[str]) -> dict[int, str]: + maple_types: dict[int, str] = {} + blocked_types = set(existing_types) | set(_AMBER_RESERVED_TWO_CHAR_TYPES) + next_index = 0 + for atom_index in range(1, count + 1): + while next_index < len(_MAPLE_TYPE_LETTERS) * len(_MAPLE_TYPE_SUFFIXES): + candidate = ( + f"{_MAPLE_TYPE_LETTERS[next_index // len(_MAPLE_TYPE_SUFFIXES)]}" + f"{_MAPLE_TYPE_SUFFIXES[next_index % len(_MAPLE_TYPE_SUFFIXES)]}" + ) + next_index += 1 + if candidate not in blocked_types: + maple_types[atom_index] = candidate + break + else: + raise ValueError("MAPLE Amber export ran out of unique two-character atom types.") + return maple_types + + +def _element_from_mass(mass: float) -> str: + """Recover an element symbol from an atom type's mass. + + Correction mol2 atoms carry no element column, so the frcmod MASS section -- + which the export already validates for every type -- is the only per-type + element evidence available. + """ + try: + from ase.data import atomic_masses, chemical_symbols # type: ignore + + table = [ + (float(reference), chemical_symbols[number]) + for number, reference in enumerate(atomic_masses) + if number and float(reference) == float(reference) + ] + except Exception: + table = [(reference, symbol) for symbol, (_number, reference) in _ATOMIC_FALLBACK.items()] + return _normalize_symbol(min(table, key=lambda item: abs(item[0] - mass))[1]) + + +def format_tleap_add_atom_types( + atom_type_rows: list[tuple[str, str, str, str]], +) -> list[str]: + lines = ["addAtomTypes {\n"] + for atom_name, element, old_type, maple_type in atom_type_rows: + hybridization = _FF_ATOM_TYPES.get(old_type) + if hybridization is None: + raise ValueError(f"Could not determine tleap hybridization for atom {atom_name} with old atom type {old_type!r}.") + lines.append(f' {{ "{maple_type}" "{_normalize_symbol(element)}" "{hybridization}" }}\n') + lines.append("}\n") + return lines + + +def format_corr_tleap( + atom_type_rows: list[tuple[str, str, str, str]], + *, + mol2_name: str, + frcmod_name: str, + prmtop_name: str, + inpcrd_name: str, + unit: str = "lig", +) -> list[str]: + """Gas-phase tleap script for a correction export. + + addAtomTypes must precede loadamberparams and loadmol2: teLeap applies the + table only to types it has not resolved yet, and a block placed after them is + ignored without an error -- every MAPLE type then lands in the topology with + ATOMIC_NUMBER -1, or with whatever element its leading letter suggests. + """ + lines = ["source leaprc.gaff2\n"] + if atom_type_rows: + lines.extend(format_tleap_add_atom_types(atom_type_rows)) + lines.append(f"loadamberparams {frcmod_name}\n") + lines.append(f"{unit} = loadmol2 {mol2_name}\n") + lines.append(f"saveamberparm {unit} {prmtop_name} {inpcrd_name}\n") + lines.append("quit\n") + return lines + + +def write_top( + parameter_set: CorrectionParameterSet, + atoms: Atoms, + top_path: str, + title: str | None = None, +) -> dict: + meta = { + "warnings": [], + "omitted_counts": { + "atomtypes": 0, + "bonds": 0, + "angles": 0, + "dihedrals": 0, + "impropers": 0, + "nonbonds": 0, + }, + "written_sections": [ + "defaults", + "atomtypes", + "moleculetype", + "atoms", + "bonds", + "pairs", + "angles", + "dihedrals", + "system", + "molecules", + ], + } + title_str = _title_from_base(top_path, title) + lines = [ + _comment(f"File {os.path.basename(top_path)} was generated by MAPLE parmfit"), + _comment("This is a standalone topology file"), + ] + lines.extend(_section("defaults", _format_defaults_lines())) + lines.extend(_section("atomtypes", _format_atomtypes_lines(parameter_set, atoms, meta))) + lines.extend(_section("moleculetype", [_comment("Name nrexcl"), f"{'MOL':<12}{3:>5d}\n"])) + lines.extend(_section("atoms", _format_atoms_lines(parameter_set, atoms))) + lines.extend(_section("bonds", _format_bonds_lines(parameter_set, meta))) + lines.extend(_section("pairs", _format_pairs_lines(parameter_set))) + lines.extend(_section("angles", _format_angles_lines(parameter_set, meta))) + lines.extend(_section("dihedrals", _format_dihedrals_lines(parameter_set, meta))) + lines.extend(_section("system", _format_system_lines(title_str))) + lines.extend(_section("molecules", _format_molecules_lines())) + + if meta["warnings"]: + warning_header = [_comment("Warnings during GROMACS export:")] + warning_header.extend(_comment(warning) for warning in meta["warnings"]) + lines = warning_header + ["\n"] + lines + + with open(top_path, "w", encoding="utf-8") as handle: + handle.writelines(lines) + return meta + + +def write_gro( + parameter_set: CorrectionParameterSet, + atoms: Atoms, + gro_path: str, + title: str | None = None, +) -> str: + title_str = _title_from_base(gro_path, title) + positions_nm = np.asarray(atoms.get_positions(), dtype=float) * _ANG_TO_NM + box_x, box_y, box_z = _box_lengths_nm(atoms) + + with open(gro_path, "w", encoding="utf-8") as handle: + handle.write(f"{title_str}\n") + handle.write(f"{len(atoms):5d}\n") + for index, (mol2_atom, xyz_nm) in enumerate(zip(parameter_set.mol2.atoms, positions_nm), start=1): + atom_name = mol2_atom.name[-5:] + handle.write( + f"{1:5d}{'MOL':<5}{atom_name:>5}{index:5d}{xyz_nm[0]:8.3f}{xyz_nm[1]:8.3f}{xyz_nm[2]:8.3f}\n" + ) + handle.write(f"{box_x:10.5f}{box_y:10.5f}{box_z:10.5f}\n") + return gro_path + + +def write_gromacs_files( + parameter_set: CorrectionParameterSet, + atoms: Atoms, + output_base: str, + title: str | None = None, +) -> tuple[str, str, dict]: + base = os.path.splitext(output_base)[0] + top_path = base + "_maple.top" + gro_path = base + "_maple.gro" + meta = write_top(parameter_set, atoms, top_path, title=title) + write_gro(parameter_set, atoms, gro_path, title=title) + return top_path, gro_path, meta + + +def write_amber_files( + parameter_set: CorrectionParameterSet, + atoms: Atoms, + input_mol2_path: str, + output_base: str, +) -> tuple[str, str, str]: + base = os.path.splitext(output_base)[0] + mol2_path = base + "_maple.mol2" + frcmod_path = base + "_maple.frcmod" + tleap_path = base + "_maple_tleap.in" + + _validate_amber_export_inputs(parameter_set) + + existing_types = {atom.atom_type for atom in parameter_set.mol2.atoms} + maple_types = allocate_maple_atom_types(len(parameter_set.mol2.atoms), existing_types) + + charges_by_atom = { + nonbond.atom: float(nonbond.charge) + for nonbond in parameter_set.nonbonds + } + write_updated_mol2( + input_mol2_path, + mol2_path, + positions=atoms.get_positions(), + atom_types=[ + maple_types[index] + for index in range(1, len(parameter_set.mol2.atoms) + 1) + ], + charges=[ + charges_by_atom[index] + for index in range(1, len(parameter_set.mol2.atoms) + 1) + ], + ) + + mapped = deepcopy(parameter_set) + maple_mass_params: dict[str, float] = {} + for bond in mapped.bonds: + bond.atom_types = tuple(maple_types[index] for index in bond.atoms) + for angle in mapped.angles: + angle.atom_types = tuple(maple_types[index] for index in angle.atoms) + for dihedral in mapped.dihedrals: + dihedral.atom_types = tuple(maple_types[index] for index in dihedral.atoms) + for improper in mapped.impropers: + improper.atom_types = tuple(maple_types[index] for index in improper.atoms) + for nonbond in mapped.nonbonds: + nonbond.atom_type = maple_types[nonbond.atom] + for atom_index, mol2_atom in enumerate(parameter_set.mol2.atoms, start=1): + maple_mass_params[maple_types[atom_index]] = parameter_set.frcmod.mass_params[mol2_atom.atom_type] + + from .interface import write_refined_frcmod + + write_refined_frcmod(mapped, frcmod_path, mass_params=maple_mass_params, remark="REMARK MAPLE correction refined frcmod") + + gas_base = os.path.basename(base) + "_maple_gas" + atom_type_rows = [ + ( + mol2_atom.name, + _element_from_mass(parameter_set.frcmod.mass_params[mol2_atom.atom_type]), + mol2_atom.atom_type, + maple_types[atom_index], + ) + for atom_index, mol2_atom in enumerate(parameter_set.mol2.atoms, start=1) + ] + with open(tleap_path, "w") as handle: + handle.writelines( + format_corr_tleap( + atom_type_rows, + mol2_name=os.path.basename(mol2_path), + frcmod_name=os.path.basename(frcmod_path), + prmtop_name=gas_base + ".prmtop", + inpcrd_name=gas_base + ".inpcrd", + ) + ) + return mol2_path, frcmod_path, tleap_path + + +def _validate_amber_export_inputs(parameter_set: CorrectionParameterSet) -> None: + atom_count = len(parameter_set.mol2.atoms) + expected_atoms = set(range(1, atom_count + 1)) + nonbond_atoms = {nonbond.atom for nonbond in parameter_set.nonbonds} + missing_nonbond_atoms = sorted(expected_atoms - nonbond_atoms) + if missing_nonbond_atoms: + missing = ", ".join(str(atom) for atom in missing_nonbond_atoms) + raise ValueError(f"Cannot write Amber NONBON: missing nonbond rows for atom(s) {missing}.") + + for atom in parameter_set.mol2.atoms: + if atom.atom_type not in parameter_set.frcmod.mass_params: + raise ValueError(f"Cannot write Amber MASS for atom type {atom.atom_type!r}.") + + for nonbond in parameter_set.nonbonds: + if nonbond.atom not in expected_atoms: + raise ValueError(f"Cannot write Amber NONBON for atom {nonbond.atom}: atom index is out of range.") + if nonbond.rmin_half is None or nonbond.epsilon is None: + raise ValueError( + f"Cannot write Amber NONBON for atom {nonbond.atom} ({nonbond.atom_type}): " + "missing rmin_half/epsilon." + ) + + for bond in parameter_set.bonds: + if bond.kBond is None or bond.rEq is None: + raise ValueError(f"Cannot write Amber BOND {'-'.join(map(str, bond.atoms))}: missing kBond/rEq.") + for angle in parameter_set.angles: + if angle.kTheta is None or angle.thetaEq is None: + raise ValueError(f"Cannot write Amber ANGLE {'-'.join(map(str, angle.atoms))}: missing kTheta/thetaEq.") + for dihedral in parameter_set.dihedrals: + if not dihedral.terms: + raise ValueError(f"Cannot write Amber DIHE {'-'.join(map(str, dihedral.atoms))}: missing torsion terms.") + for improper in parameter_set.impropers: + if not improper.terms: + raise ValueError(f"Cannot write Amber IMPROPER {'-'.join(map(str, improper.atoms))}: missing torsion terms.") diff --git a/maple/function/dispatcher/parmfit/utils/readparm.py b/maple/function/dispatcher/parmfit/utils/readparm.py new file mode 100644 index 00000000..8f43325b --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/readparm.py @@ -0,0 +1,486 @@ +"""Usage: parse mol2/frcmod files into parmfit parameter objects.""" + +from __future__ import annotations + +import re +from dataclasses import dataclass, field +from itertools import combinations, permutations +from math import pi +from typing import Iterable, Optional + +from ase import Atoms + + +@dataclass(frozen=True) +class FourierTerm: + """Single Fourier term for proper or improper torsions.""" + + kPhi: float + period: float + phase: float + + def __str__(self) -> str: + return f"" + + def __repr__(self) -> str: + return self.__str__() + + +@dataclass +class Bond: + atoms: tuple[int, int] + atom_types: tuple[str, str] + kBond: Optional[float] = None + rEq: Optional[float] = None + + def __str__(self) -> str: + return f"<{self.atoms}, r={self.rEq}>" + + def __repr__(self) -> str: + return self.__str__() + + +@dataclass +class Angle: + atoms: tuple[int, int, int] + atom_types: tuple[str, str, str] + kTheta: Optional[float] = None + thetaEq: Optional[float] = None + + def __str__(self) -> str: + angle_deg = None if self.thetaEq is None else self.thetaEq * 180.0 / pi + return f"<{self.atoms}, ang={angle_deg}>" + + def __repr__(self) -> str: + return self.__str__() + + +@dataclass +class Dihedral: + atoms: tuple[int, int, int, int] + atom_types: tuple[str, str, str, str] + terms: list[FourierTerm] = field(default_factory=list) + + def __str__(self) -> str: + return f"<{self.atoms}, n_terms={len(self.terms)}>" + + def __repr__(self) -> str: + return self.__str__() + + +@dataclass +class Improper: + atoms: tuple[int, int, int, int] + atom_types: tuple[str, str, str, str] + terms: list[FourierTerm] = field(default_factory=list) + + def __str__(self) -> str: + return f"<{self.atoms}, n_terms={len(self.terms)}>" + + def __repr__(self) -> str: + return self.__str__() + + +@dataclass +class Nonbond: + atom: int + atom_type: str + charge: float + rmin_half: Optional[float] = None + epsilon: Optional[float] = None + + def __str__(self) -> str: + return f"<{self.atom}:{self.atom_type}, q={self.charge}>" + + def __repr__(self) -> str: + return self.__str__() + + +_NUM = r"[+-]?(?:\d+(?:\.\d*)?|\.\d+)(?:[eE][+-]?\d+)?" + + +@dataclass(frozen=True) +class Mol2Atom: + atom_id: int + name: str + atom_type: str + charge: float + + +@dataclass(frozen=True) +class Mol2Bond: + bond_id: int + atom1: int + atom2: int + bond_type: str + + +@dataclass +class Mol2Topology: + atoms: list[Mol2Atom] + bonds: list[Mol2Bond] + id_to_index: dict[int, int] + adjacency: dict[int, set[int]] = field(default_factory=dict) + + +@dataclass +class FrcmodDB: + mass_params: dict[str, float] = field(default_factory=dict) + bond_params: dict[tuple[str, str], tuple[float, float]] = field(default_factory=dict) + angle_params: dict[tuple[str, str, str], tuple[float, float]] = field(default_factory=dict) + dihedral_params: dict[tuple[str, str, str, str], list[FourierTerm]] = field(default_factory=dict) + improper_params: dict[tuple[str, str, str, str], list[FourierTerm]] = field(default_factory=dict) + nonbond_params: dict[str, tuple[float, float]] = field(default_factory=dict) + + +@dataclass +class CorrectionParameterSet: + mol2: Mol2Topology + frcmod: FrcmodDB + bonds: list[Bond] + angles: list[Angle] + dihedrals: list[Dihedral] + impropers: list[Improper] + nonbonds: list[Nonbond] + unmatched_bonds: list[tuple[int, int]] + unmatched_angles: list[tuple[int, int, int]] + unmatched_dihedrals: list[tuple[int, int, int, int]] + unmatched_impropers: list[tuple[int, int, int, int]] + unmatched_nonbonds: list[int] + + +def _canonical_pair(atom_types: tuple[str, str]) -> tuple[str, str]: + reverse = (atom_types[1], atom_types[0]) + return atom_types if atom_types <= reverse else reverse + + +def _canonical_angle(atom_types: tuple[str, str, str]) -> tuple[str, str, str]: + reverse = (atom_types[2], atom_types[1], atom_types[0]) + return atom_types if atom_types <= reverse else reverse + + +def parse_mol2(path: str) -> Mol2Topology: + """Parse the minimal mol2 fields needed by correction parmfit.""" + atoms: list[Mol2Atom] = [] + bonds: list[Mol2Bond] = [] + section: str | None = None + + with open(path, "r", encoding="utf-8", errors="replace") as handle: + for raw in handle: + stripped = raw.strip() + if not stripped: + continue + if stripped.startswith("@"): + section = stripped.upper() + continue + + if section == "@ATOM": + parts = raw.split() + if len(parts) < 6: + raise ValueError(f"Invalid mol2 atom line in {path}: {raw.rstrip()}") + atom_id = int(parts[0]) + name = parts[1] + atom_type = parts[5] + charge = float(parts[8]) if len(parts) >= 9 else 0.0 + atoms.append(Mol2Atom(atom_id=atom_id, name=name, atom_type=atom_type, charge=charge)) + elif section == "@BOND": + parts = raw.split() + if len(parts) < 4: + raise ValueError(f"Invalid mol2 bond line in {path}: {raw.rstrip()}") + bonds.append( + Mol2Bond( + bond_id=int(parts[0]), + atom1=int(parts[1]), + atom2=int(parts[2]), + bond_type=parts[3], + ) + ) + + if not atoms: + raise ValueError(f"mol2 file has no @ATOM section: {path}") + if not bonds: + raise ValueError(f"mol2 file has no @BOND section: {path}") + + id_to_index: dict[int, int] = {} + for index, atom in enumerate(atoms, start=1): + if atom.atom_id in id_to_index: + raise ValueError(f"Duplicate mol2 atom id {atom.atom_id} in {path}") + id_to_index[atom.atom_id] = index + + adjacency: dict[int, set[int]] = {index: set() for index in range(1, len(atoms) + 1)} + for bond in bonds: + if bond.atom1 not in id_to_index or bond.atom2 not in id_to_index: + raise ValueError(f"mol2 bond references unknown atom id in {path}: {bond}") + i = id_to_index[bond.atom1] + j = id_to_index[bond.atom2] + adjacency[i].add(j) + adjacency[j].add(i) + + return Mol2Topology(atoms=atoms, bonds=bonds, id_to_index=id_to_index, adjacency=adjacency) + + +def parse_frcmod(path: str) -> FrcmodDB: + """Parse frcmod bonded and nonbonded parameter sections.""" + db = FrcmodDB() + section: str | None = None + + bond_re = re.compile(rf"^\s*(\S+)\s*-\s*(\S+)\s+({_NUM})\s+({_NUM})") + angle_re = re.compile(rf"^\s*(\S+)\s*-\s*(\S+)\s*-\s*(\S+)\s+({_NUM})\s+({_NUM})") + dihe_re = re.compile( + rf"^\s*(\S+)\s*-\s*(\S+)\s*-\s*(\S+)\s*-\s*(\S+)\s+({_NUM})\s+({_NUM})\s+({_NUM})\s+({_NUM})" + ) + impr_re = re.compile(rf"^\s*(\S+)\s*-\s*(\S+)\s*-\s*(\S+)\s*-\s*(\S+)\s+({_NUM})\s+({_NUM})\s+({_NUM})") + + with open(path, "r", encoding="utf-8", errors="replace") as handle: + for raw in handle: + stripped = raw.strip() + if not stripped: + continue + upper = stripped.upper() + if upper.startswith("REMARK"): + continue + if upper in {"MASS", "BOND", "ANGLE", "DIHE", "IMPROPER", "NONBON"}: + section = upper + continue + + if section == "MASS": + parts = raw.split() + db.mass_params[parts[0]] = float(parts[1]) + continue + + if section == "BOND": + match = bond_re.match(raw) + if not match: + continue + key = _canonical_pair((match.group(1), match.group(2))) + db.bond_params[key] = (float(match.group(3)), float(match.group(4))) + continue + + if section == "ANGLE": + match = angle_re.match(raw) + if not match: + continue + key = _canonical_angle((match.group(1), match.group(2), match.group(3))) + db.angle_params[key] = (float(match.group(4)), float(match.group(5)) * pi / 180.0) + continue + + if section == "DIHE": + match = dihe_re.match(raw) + if not match: + continue + idivf = float(match.group(5)) + pk = float(match.group(6)) + phase = float(match.group(7)) * pi / 180.0 + period = abs(float(match.group(8))) + key = (match.group(1), match.group(2), match.group(3), match.group(4)) + db.dihedral_params.setdefault(key, []).append( + FourierTerm(kPhi=pk / idivf if idivf != 0.0 else pk, period=period, phase=phase) + ) + continue + + if section == "IMPROPER": + match = impr_re.match(raw) + if not match: + continue + key = (match.group(1), match.group(2), match.group(3), match.group(4)) + db.improper_params.setdefault(key, []).append( + FourierTerm( + kPhi=float(match.group(5)), + phase=float(match.group(6)) * pi / 180.0, + period=abs(float(match.group(7))), + ) + ) + continue + + if section == "NONBON": + parts = raw.split() + if len(parts) < 3: + continue + db.nonbond_params[parts[0]] = (float(parts[1]), float(parts[2])) + + return db + + +def _iter_mol2_bonds(topology: Mol2Topology) -> Iterable[tuple[int, int]]: + for bond in topology.bonds: + i = topology.id_to_index[bond.atom1] + j = topology.id_to_index[bond.atom2] + yield (i, j) if i < j else (j, i) + + +def _enumerate_angles(topology: Mol2Topology) -> list[tuple[int, int, int]]: + angles: list[tuple[int, int, int]] = [] + for center, neighbors in topology.adjacency.items(): + for left, right in combinations(sorted(neighbors), 2): + angles.append((left, center, right)) + return angles + + +def _enumerate_dihedrals(topology: Mol2Topology) -> list[tuple[int, int, int, int]]: + seen: set[tuple[int, int, int, int]] = set() + dihedrals: list[tuple[int, int, int, int]] = [] + + for j in sorted(topology.adjacency): + for k in sorted(topology.adjacency[j]): + if j >= k: + continue + for i in sorted(topology.adjacency[j] - {k}): + for l in sorted(topology.adjacency[k] - {j}): + if len({i, j, k, l}) != 4: + continue + path = (i, j, k, l) + reverse = tuple(reversed(path)) + canonical = path if path <= reverse else reverse + if canonical in seen: + continue + seen.add(canonical) + dihedrals.append(canonical) + return dihedrals + + +def _enumerate_improper_candidates(topology: Mol2Topology) -> list[tuple[int, int, int, int]]: + candidates: list[tuple[int, int, int, int]] = [] + for center, neighbors in topology.adjacency.items(): + if len(neighbors) < 3: + continue + for trio in combinations(sorted(neighbors), 3): + candidates.append((trio[0], trio[1], center, trio[2])) + return candidates + + +def _instance_atom_types(indices: tuple[int, ...], topology: Mol2Topology) -> tuple[str, ...]: + return tuple(topology.atoms[index - 1].atom_type for index in indices) + + +def _match_dihedral( + atom_types: tuple[str, str, str, str], + templates: dict[tuple[str, str, str, str], list[FourierTerm]], +) -> list[FourierTerm]: + best_terms: list[FourierTerm] = [] + best_score = -1 + + for template, terms in templates.items(): + for candidate in (atom_types, tuple(reversed(atom_types))): + if all(t == "X" or t == a for t, a in zip(template, candidate)): + score = sum(t != "X" for t in template) + if score > best_score: + best_score = score + best_terms = list(terms) + break + return best_terms + + +def _match_improper( + atom_types: tuple[str, str, str, str], + templates: dict[tuple[str, str, str, str], list[FourierTerm]], +) -> list[FourierTerm]: + outer = (atom_types[0], atom_types[1], atom_types[3]) + center = atom_types[2] + best_terms: list[FourierTerm] = [] + best_score = -1 + + for template, terms in templates.items(): + if template[2] != "X" and template[2] != center: + continue + for perm in permutations(outer): + candidate = (perm[0], perm[1], center, perm[2]) + if all(t == "X" or t == a for t, a in zip(template, candidate)): + score = sum(t != "X" for t in template) + if score > best_score: + best_score = score + best_terms = list(terms) + break + return best_terms + + +def build_correction_parameter_set(atoms: Atoms, mol2_path: str, frcmod_path: str) -> CorrectionParameterSet: + """Build correction-mode parmfit instances from inp atoms, mol2 topology, and frcmod templates.""" + mol2 = parse_mol2(mol2_path) + frcmod = parse_frcmod(frcmod_path) + + if len(atoms) != len(mol2.atoms): + raise ValueError( + f"inp coordinate atom count ({len(atoms)}) does not match mol2 atom count ({len(mol2.atoms)})." + ) + + bonds: list[Bond] = [] + unmatched_bonds: list[tuple[int, int]] = [] + for bond_atoms in sorted(set(_iter_mol2_bonds(mol2))): + atom_types = _instance_atom_types(bond_atoms, mol2) + params = frcmod.bond_params.get(_canonical_pair(atom_types)) + if params is None: + unmatched_bonds.append(bond_atoms) + bonds.append( + Bond( + atoms=bond_atoms, + atom_types=atom_types, + kBond=None if params is None else params[0], + rEq=None if params is None else params[1], + ) + ) + + angles: list[Angle] = [] + unmatched_angles: list[tuple[int, int, int]] = [] + for angle_atoms in _enumerate_angles(mol2): + atom_types = _instance_atom_types(angle_atoms, mol2) + params = frcmod.angle_params.get(_canonical_angle(atom_types)) + if params is None: + unmatched_angles.append(angle_atoms) + angles.append( + Angle( + atoms=angle_atoms, + atom_types=atom_types, + kTheta=None if params is None else params[0], + thetaEq=None if params is None else params[1], + ) + ) + + dihedrals: list[Dihedral] = [] + unmatched_dihedrals: list[tuple[int, int, int, int]] = [] + for dihedral_atoms in _enumerate_dihedrals(mol2): + atom_types = _instance_atom_types(dihedral_atoms, mol2) + terms = _match_dihedral(atom_types, frcmod.dihedral_params) + if not terms: + unmatched_dihedrals.append(dihedral_atoms) + dihedrals.append(Dihedral(atoms=dihedral_atoms, atom_types=atom_types, terms=list(terms))) + + impropers: list[Improper] = [] + unmatched_impropers: list[tuple[int, int, int, int]] = [] + for improper_atoms in _enumerate_improper_candidates(mol2): + atom_types = _instance_atom_types(improper_atoms, mol2) + terms = _match_improper(atom_types, frcmod.improper_params) + if not terms: + unmatched_impropers.append(improper_atoms) + continue + impropers.append(Improper(atoms=improper_atoms, atom_types=atom_types, terms=list(terms))) + + nonbonds: list[Nonbond] = [] + unmatched_nonbonds: list[int] = [] + for index, mol2_atom in enumerate(mol2.atoms, start=1): + params = frcmod.nonbond_params.get(mol2_atom.atom_type) + if params is None: + unmatched_nonbonds.append(index) + nonbonds.append( + Nonbond( + atom=index, + atom_type=mol2_atom.atom_type, + charge=mol2_atom.charge, + rmin_half=None if params is None else params[0], + epsilon=None if params is None else params[1], + ) + ) + + return CorrectionParameterSet( + mol2=mol2, + frcmod=frcmod, + bonds=bonds, + angles=angles, + dihedrals=dihedrals, + impropers=impropers, + nonbonds=nonbonds, + unmatched_bonds=unmatched_bonds, + unmatched_angles=unmatched_angles, + unmatched_dihedrals=unmatched_dihedrals, + unmatched_impropers=unmatched_impropers, + unmatched_nonbonds=unmatched_nonbonds, + ) diff --git a/maple/function/dispatcher/parmfit/utils/residue_matcher.py b/maple/function/dispatcher/parmfit/utils/residue_matcher.py new file mode 100644 index 00000000..ff394e00 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/residue_matcher.py @@ -0,0 +1,346 @@ +"""Small labelled-graph matcher for Amber residue templates.""" + +from __future__ import annotations + +from collections import Counter +from dataclasses import dataclass +from typing import Iterable + +import numpy as np + +from .amber_templates import AmberResidueTemplate, AmberTemplateRegistry + + +@dataclass(frozen=True) +class ResidueTemplateMatch: + template: AmberResidueTemplate + atom_by_template_index: tuple[dict, ...] + score: float + + +def _adjacency(nodes: Iterable[int], edges: set[tuple[int, int]]) -> dict[int, set[int]]: + result = {node: set() for node in nodes} + for left, right in edges: + if left in result and right in result: + result[left].add(right) + result[right].add(left) + return result + + +def _joint_wl_colors( + template_elements: list[str], + template_adjacency: dict[int, set[int]], + input_elements: list[str], + input_adjacency: dict[int, set[int]], +) -> tuple[dict[int, int], dict[int, int]]: + graphs = ((template_elements, template_adjacency), (input_elements, input_adjacency)) + colors: list[dict[int, object]] = [ + {node: (elements[node], len(adjacency[node])) for node in adjacency} + for elements, adjacency in graphs + ] + for _ in range(max(len(template_elements), 1)): + signatures = [ + { + node: (colors[index][node], tuple(sorted(colors[index][neighbor] for neighbor in adjacency[node]))) + for node in adjacency + } + for index, (_elements, adjacency) in enumerate(graphs) + ] + ordered = sorted({signature for graph in signatures for signature in graph.values()}, key=repr) + ids = {signature: index for index, signature in enumerate(ordered)} + refined = [{node: ids[signature] for node, signature in graph.items()} for graph in signatures] + if refined == colors: + break + colors = refined + return colors[0], colors[1] + + +def _mapping_score(template: AmberResidueTemplate, atoms: list[dict], mapping: dict[int, int]) -> float: + score = 0.0 + for left, right in template.bonds: + template_distance = np.linalg.norm(np.asarray(template.atoms[left].xyz) - np.asarray(template.atoms[right].xyz)) + input_distance = np.linalg.norm(np.asarray(atoms[mapping[left]]["xyz"]) - np.asarray(atoms[mapping[right]]["xyz"])) + score += float((input_distance - template_distance) ** 2) + return score + + +def _preserves_tetrahedral_chirality( + template: AmberResidueTemplate, + atoms: list[dict], + mapping: dict[int, int], + adjacency: dict[int, set[int]], + colors: dict[int, int], +) -> bool: + for center, neighbors in adjacency.items(): + if len(neighbors) != 4 or len({colors[neighbor] for neighbor in neighbors}) != 4: + continue + ordered = sorted(neighbors, key=lambda neighbor: (colors[neighbor], template.atoms[neighbor].name)) + template_center = np.asarray(template.atoms[center].xyz, dtype=float) + input_center = np.asarray(atoms[mapping[center]]["xyz"], dtype=float) + template_vectors = [np.asarray(template.atoms[neighbor].xyz, dtype=float) - template_center for neighbor in ordered[:3]] + input_vectors = [np.asarray(atoms[mapping[neighbor]]["xyz"], dtype=float) - input_center for neighbor in ordered[:3]] + template_volume = float(np.linalg.det(np.stack(template_vectors, axis=1))) + input_volume = float(np.linalg.det(np.stack(input_vectors, axis=1))) + if abs(template_volume) > 1.0e-4 and abs(input_volume) > 1.0e-4 and template_volume * input_volume < 0.0: + return False + return True + + +def _find_isomorphism(template: AmberResidueTemplate, atoms: list[dict], candidate_edges: set[tuple[int, int]]) -> ResidueTemplateMatch | None: + template_edges = set(template.bonds) + input_edges = {tuple(sorted(edge)) for edge in candidate_edges} + if len(input_edges) < len(template_edges): + return None + template_adjacency = _adjacency(range(len(template.atoms)), template_edges) + input_adjacency = _adjacency(range(len(atoms)), input_edges) + template_elements = [atom.element for atom in template.atoms] + input_elements = [atom["element"] for atom in atoms] + template_colors, input_colors = _joint_wl_colors( + template_elements, + template_adjacency, + input_elements, + input_adjacency, + ) + candidates = { + node: [ + other + for other in input_adjacency + if template_elements[node] == input_elements[other] + and len(template_adjacency[node]) <= len(input_adjacency[other]) + and not ( + Counter(template_elements[neighbor] for neighbor in template_adjacency[node]) + - Counter(input_elements[neighbor] for neighbor in input_adjacency[other]) + ) + and ( + len(input_edges) != len(template_edges) + or template_colors[node] == input_colors[other] + ) + ] + for node in template_adjacency + } + if any(not values for values in candidates.values()): + return None + order = sorted(template_adjacency, key=lambda node: (len(candidates[node]), -len(template_adjacency[node]), node)) + mapping: dict[int, int] = {} + used: set[int] = set() + best: tuple[float, dict[int, int]] | None = None + + def visit(depth: int) -> bool: + nonlocal best + if depth == len(order): + if not _preserves_tetrahedral_chirality(template, atoms, mapping, template_adjacency, template_colors): + return False + score = _mapping_score(template, atoms, mapping) + best = (score, dict(mapping)) + return True + node = order[depth] + for other in candidates[node]: + if other in used: + continue + if any( + neighbor in template_adjacency[node] and mapped not in input_adjacency[other] + for neighbor, mapped in mapping.items() + ): + continue + mapping[node] = other + used.add(other) + found = visit(depth + 1) + used.remove(other) + del mapping[node] + if found: + return True + return False + + visit(0) + if best is None: + return None + score, best_mapping = best + return ResidueTemplateMatch( + template=template, + atom_by_template_index=tuple(atoms[best_mapping[index]] for index in range(len(template.atoms))), + score=score, + ) + + +def match_residue_template( + residue: dict, + candidate_pairs: set[tuple[int, int]], + registry: AmberTemplateRegistry, + *, + disulfide_serials: set[int] | None = None, +) -> ResidueTemplateMatch | None: + atoms = list(residue["atoms"]) + local_index = {atom["serial"]: index for index, atom in enumerate(atoms)} + local_edges = { + tuple(sorted((local_index[left], local_index[right]))) + for left, right in candidate_pairs + if left in local_index and right in local_index + } + preferred = registry.templates_for_name(residue["resname"]) + candidates = preferred or registry.templates_for_elements([atom["element"] for atom in atoms]) + matches = [ + match + for template in candidates + if len(template.atoms) == len(atoms) + if (match := _find_isomorphism(template, atoms, local_edges)) is not None + ] + source_resname = residue.get("source_resname", residue["resname"]).strip().upper() + if not matches and preferred and source_resname not in {"CYM", "CYX"}: + matches = [ + match + for template in registry.templates_for_elements([atom["element"] for atom in atoms]) + if (match := _find_isomorphism(template, atoms, local_edges)) is not None + ] + if not matches: + return None + residue_serials = {atom["serial"] for atom in atoms} + in_disulfide = bool(disulfide_serials) and not residue_serials.isdisjoint(disulfide_serials) + + def _selection_key(match: ResidueTemplateMatch) -> tuple: + name = match.template.output_name.upper() + # CYM (free thiolate) and CYX (disulfide) share an identical intra-residue + # graph and near-identical reference geometry, so their distance scores tie + # and cannot decide between them. Whether the SG is in a disulfide bond is + # the real discriminator, so it must rank ahead of the geometric score. + # The penalty is 0 for every other template, leaving normal scoring intact. + if name in {"CYX", "CYM"}: + disulfide_penalty = 0 if ((name == "CYX") == in_disulfide) else 1 + else: + disulfide_penalty = 0 + return (disulfide_penalty, match.score, match.template.template_id) + + return min(matches, key=_selection_key) + + +def apply_template_match(residue: dict, match: ResidueTemplateMatch) -> set[tuple[int, int]]: + template = match.template + residue.setdefault("source_resname", residue["resname"]) + for index, atom in enumerate(match.atom_by_template_index): + reference = template.atoms[index] + atom.setdefault("source_name", atom["name"]) + atom["name"] = reference.name + atom["amber_type"] = reference.amber_type + atom["charge"] = reference.charge + if reference.name in {"N", "CA", "C", "O", "OXT"}: + atom["role"] = reference.name + residue["atoms"] = list(match.atom_by_template_index) + residue["coords"] = np.asarray([atom["xyz"] for atom in residue["atoms"]], dtype=float) + residue["resname"] = template.output_name + residue["template_id"] = template.template_id + residue["template_category"] = template.category + residue["net_charge"] = template.net_charge + residue["kind"] = template.family + residue["connect_atoms"] = tuple( + match.atom_by_template_index[index]["serial"] if index >= 0 else None + for index in template.connect + ) + return { + tuple(sorted((match.atom_by_template_index[left]["serial"], match.atom_by_template_index[right]["serial"]))) + for left, right in template.bonds + } + + +def match_peptide_backbone( + residue: dict, + candidate_pairs: set[tuple[int, int]], + *, + previous_carbons: set[int] | None = None, + next_nitrogens: set[int] | None = None, +) -> bool: + atoms = list(residue["atoms"]) + by_serial = {atom["serial"]: atom for atom in atoms} + adjacency = {serial: set() for serial in by_serial} + for left, right in candidate_pairs: + if left in adjacency and right in adjacency: + adjacency[left].add(right) + adjacency[right].add(left) + + choices: list[tuple[dict, dict, dict, list[dict]]] = [] + for carbonyl in atoms: + if carbonyl["element"] != "C": + continue + oxygen_neighbors = [ + by_serial[serial] + for serial in adjacency[carbonyl["serial"]] + if by_serial[serial]["element"] == "O" + and 1.05 <= float(np.linalg.norm(carbonyl["xyz"] - by_serial[serial]["xyz"])) <= 1.45 + ] + if not oxygen_neighbors: + continue + for alpha_serial in adjacency[carbonyl["serial"]]: + alpha = by_serial[alpha_serial] + ca_c_distance = float(np.linalg.norm(carbonyl["xyz"] - alpha["xyz"])) + if alpha["element"] != "C" or not 1.25 <= ca_c_distance <= 1.75: + continue + for nitrogen_serial in adjacency[alpha_serial]: + nitrogen = by_serial[nitrogen_serial] + n_ca_distance = float(np.linalg.norm(alpha["xyz"] - nitrogen["xyz"])) + if nitrogen["element"] != "N" or not 1.20 <= n_ca_distance <= 1.70: + continue + n_hydrogens = [ + serial + for serial in adjacency[nitrogen_serial] + if by_serial[serial]["element"] == "H" + ] + if not n_hydrogens: + continue + if previous_carbons and not any( + tuple(sorted((serial, nitrogen_serial))) in candidate_pairs + for serial in previous_carbons + ): + continue + if next_nitrogens and not any( + tuple(sorted((carbonyl["serial"], serial))) in candidate_pairs + for serial in next_nitrogens + ): + continue + choices.append((nitrogen, alpha, carbonyl, oxygen_neighbors)) + unique_choices = { + (choice[0]["serial"], choice[1]["serial"], choice[2]["serial"]): choice + for choice in choices + } + if len(unique_choices) != 1: + return False + + nitrogen, alpha, carbonyl, oxygens = next(iter(unique_choices.values())) + oxygens = sorted(oxygens, key=lambda atom: (float(np.linalg.norm(carbonyl["xyz"] - atom["xyz"])), atom["serial"])) + assignments = {nitrogen["serial"]: "N", alpha["serial"]: "CA", carbonyl["serial"]: "C", oxygens[0]["serial"]: "O"} + if len(oxygens) > 1 and float(np.linalg.norm(carbonyl["xyz"] - oxygens[1]["xyz"])) <= 1.45: + assignments[oxygens[1]["serial"]] = "OXT" + + n_hydrogens = sorted( + (by_serial[serial] for serial in adjacency[nitrogen["serial"]] if by_serial[serial]["element"] == "H"), + key=lambda atom: atom["serial"], + ) + for index, atom in enumerate(n_hydrogens, start=1): + assignments[atom["serial"]] = "H" if len(n_hydrogens) == 1 else f"H{index}" + ca_hydrogens = sorted( + (by_serial[serial] for serial in adjacency[alpha["serial"]] if by_serial[serial]["element"] == "H"), + key=lambda atom: atom["serial"], + ) + for index, atom in enumerate(ca_hydrogens, start=1): + assignments[atom["serial"]] = "HA" if len(ca_hydrogens) == 1 else f"HA{index}" + + used = set(assignments.values()) + for serial, role in assignments.items(): + atom = by_serial[serial] + atom.setdefault("source_name", atom["name"]) + atom["name"] = role + atom["role"] = role + for atom in atoms: + if atom["serial"] in assignments: + continue + atom.setdefault("source_name", atom["name"]) + name = atom["name"] + if name.isalnum() and len(name) <= 4 and name not in used: + used.add(name) + continue + base = atom["element"].upper()[:2] + for index in range(1, 100): + candidate = f"{base}{index}"[:4] + if candidate not in used: + atom["name"] = candidate + used.add(candidate) + break + residue["connect_atoms"] = (nitrogen["serial"], carbonyl["serial"]) + return True diff --git a/maple/function/dispatcher/parmfit/utils/resp.py b/maple/function/dispatcher/parmfit/utils/resp.py new file mode 100644 index 00000000..2bfc4225 --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/resp.py @@ -0,0 +1,639 @@ +"""Usage: write RESP inputs, read RESP charges, and export charged mol2 files.""" + +from __future__ import annotations + +from copy import deepcopy +from dataclasses import dataclass +from functools import lru_cache +from pathlib import Path + +from .amber_templates import load_amber_template_registry +from .context import find_unique_residue +from .model import flatten_model_atoms, infer_bond_pairs +from .structure import get_resid_key + + +RESP_ATOMIC_NUMBERS = { + "H": 1, + "C": 6, + "N": 7, + "O": 8, + "F": 9, + "NA": 11, + "MG": 12, + "P": 15, + "S": 16, + "CL": 17, + "K": 19, + "CA": 20, + "MN": 25, + "FE": 26, + "CO": 27, + "NI": 28, + "CU": 29, + "ZN": 30, + "SE": 34, + "BR": 35, + "I": 53, +} + +_BACKBONE_FIXED_ATOMS = { + 0: set(), + 1: {"CA", "N", "C", "O", "OXT"}, + 2: {"CA", "H", "HA", "N", "C", "O", "OXT"}, + 3: {"CA", "H", "HA", "N", "C", "O", "CB", "OXT"}, +} + +_ATOM_NAME_ALIASES = { + "HN": ("H",), + "CMA": ("CH3",), + "CAC": ("C",), + "OAC": ("O",), + "H1A": ("H1",), + "H2A": ("H2",), + "H3A": ("H3",), + "NNM": ("N",), + "CNM": ("C",), + "HNM": ("H",), + "H1M": ("H1",), + "H2M": ("H2",), + "H3M": ("H3",), +} + +@dataclass(frozen=True) +class RespInputFiles: + resp1_in: str + resp2_in: str + + +def _flatten_model_atoms(model: dict) -> list[tuple[dict, dict]]: + return flatten_model_atoms(model) + + +def _flattened_atoms_and_adjacency( + model: dict, + bond_pairs: list[tuple[int, int]] | None = None, +) -> tuple[list[tuple[dict, dict]], list[dict], dict[int, set[int]]]: + flattened = _flatten_model_atoms(model) + atoms = [atom for _, atom in flattened] + adjacency: dict[int, set[int]] = {index: set() for index in range(1, len(atoms) + 1)} + for left, right in bond_pairs if bond_pairs is not None else infer_bond_pairs(model): + adjacency[left].add(right) + adjacency[right].add(left) + return flattened, atoms, adjacency + + +def _candidate_atom_names(atom_name: str) -> list[str]: + names = [atom_name] + for alias in _ATOM_NAME_ALIASES.get(atom_name, ()): + if alias not in names: + names.append(alias) + return names + + +def _library_residue_names(resname: str, category: str) -> list[str]: + upper = resname.upper() + names: list[str] = [] + if category == "nterm": + base = upper[1:] if upper.startswith("N") and len(upper) > 1 else upper + names.extend([f"N{base}", upper, base]) + elif category == "cterm": + base = upper[1:] if upper.startswith("C") and len(upper) > 1 else upper + names.extend([f"C{base}", upper, base]) + else: + names.append(upper) + if upper.startswith(("N", "C")) and len(upper) > 1: + names.append(upper[1:]) + + ordered: list[str] = [] + for name in names: + if name not in ordered: + ordered.append(name) + return ordered + + +@lru_cache(maxsize=4) +def load_reference_charge_library(prom: str = "ff14SB") -> dict[str, dict[str, dict[str, tuple[str, float]]]]: + library: dict[str, dict[str, dict[str, tuple[str, float]]]] = { + "internal": {}, + "nterm": {}, + "cterm": {}, + } + for template in load_amber_template_registry(prom).templates: + if template.category not in library: + continue + library[template.category][template.name] = { + atom.name: (atom.amber_type, atom.charge) + for atom in template.atoms + } + return library + + +def _reference_category(residue: dict, library: dict[str, dict[str, dict[str, tuple[str, float]]]]) -> str | None: + if residue.get("kind") != "protein": + return None + resname = residue["resname"].upper() + if residue.get("_prev_peptide_key") is None and residue.get("_next_peptide_key") is not None: + return "nterm" if any(name in library["nterm"] for name in _library_residue_names(resname, "nterm")) else None + if residue.get("_next_peptide_key") is None and residue.get("_prev_peptide_key") is not None: + return "cterm" if any(name in library["cterm"] for name in _library_residue_names(resname, "cterm")) else None + if residue.get("_prev_peptide_key") is not None and residue.get("_next_peptide_key") is not None: + return "internal" if any(name in library["internal"] for name in _library_residue_names(resname, "internal")) else None + return None + + +def _lookup_reference_entry( + residue: dict, + atom: dict, + library: dict[str, dict[str, dict[str, tuple[str, float]]]], +) -> tuple[str, float] | None: + category = _reference_category(residue, library) + if category is None: + return None + for residue_name in _library_residue_names(residue["resname"], category): + residue_entries = library[category].get(residue_name) + if residue_entries is None: + continue + for atom_name in _candidate_atom_names(atom["name"]): + entry = residue_entries.get(atom_name) + if entry is not None: + return entry + return None + + +def lookup_standard_residue_entry( + *, + resname: str, + atom_name: str, + category: str, + prom: str = "ff14SB", +) -> tuple[str, float] | None: + library = load_reference_charge_library(prom) + for residue_name in _library_residue_names(resname, category): + residue_entries = library.get(category, {}).get(residue_name) + if residue_entries is None: + continue + for candidate_name in _candidate_atom_names(atom_name): + entry = residue_entries.get(candidate_name) + if entry is not None: + return entry + return None + + +def lookup_standard_atom_entry( + residue: dict, + atom: dict, + *, + category: str | None = None, + prom: str = "ff14SB", +) -> tuple[str, float] | None: + library = load_reference_charge_library(prom) + if category is not None: + return lookup_standard_residue_entry( + resname=residue["resname"], + atom_name=atom["name"], + category=category, + prom=prom, + ) + return _lookup_reference_entry(residue, atom, library) + + +def _resolve_fixchg_residue_keys(model: dict, selectors: list[str] | None) -> set[tuple[str, int, str]]: + keys: set[tuple[str, int, str]] = set() + for selector in selectors or []: + residue = find_unique_residue(model, selector, label="fixchg residue") + keys.add(get_resid_key(residue)) + return keys + + +def _backbone_atom_matches(atom_name: str, allowed: set[str]) -> bool: + if atom_name in allowed: + return True + if atom_name == "HN" and "H" in allowed: + return True + return False + + +def collect_fixed_charge_constraints( + model: dict, + *, + chgmod: int, + fixchg_resids: list[str] | None = None, + prom: str = "ff14SB", +) -> dict[int, float]: + library = load_reference_charge_library(prom) + fixed_keys = _resolve_fixchg_residue_keys(model, fixchg_resids) + constraints: dict[int, float] = {} + allowed_backbone_names = _BACKBONE_FIXED_ATOMS[int(chgmod)] + + for atom_index, (residue, atom) in enumerate(_flatten_model_atoms(model), start=1): + residue_key = get_resid_key(residue) + matched_entry = None + if residue.get("kind") == "protein" and atom.get("amber_type") and "charge" in atom: + matched_entry = (str(atom["amber_type"]), float(atom["charge"])) + entry = matched_entry or _lookup_reference_entry(residue, atom, library) + + if residue_key in fixed_keys: + if entry is None: + raise ValueError( + f"fixchg residue {residue['chain']}{residue['resseq']}{residue['icode']}:{residue['resname']} " + "does not have a supported amber reference charge definition." + ) + constraints[atom_index] = float(entry[1]) + continue + + if not allowed_backbone_names: + continue + category = residue.get("template_category") or _reference_category(residue, library) + if category != "internal": + continue + if not _backbone_atom_matches(atom.get("role", atom["name"]), allowed_backbone_names): + continue + if entry is None: + continue + constraints[atom_index] = float(entry[1]) + + return constraints + + +def build_stage2_equivalence_map( + model: dict, + *, + fixed_charge_indices: set[int] | None = None, + bond_pairs: list[tuple[int, int]] | None = None, +) -> dict[int, int]: + fixed_charge_indices = fixed_charge_indices or set() + _, atoms, adjacency = _flattened_atoms_and_adjacency(model, bond_pairs=bond_pairs) + + # Stage 2 reads the stage-1 charges with iqopt=2. Negative ivary values + # retain those charges; only aliphatic CH2/CH3 groups are refitted. + ivary: dict[int, int] = {index: -1 for index in range(1, len(atoms) + 1)} + for carbon_index, atom in enumerate(atoms, start=1): + if atom["element"] != "C": + continue + hydrogens = sorted( + neighbor + for neighbor in adjacency[carbon_index] + if atoms[neighbor - 1]["element"] == "H" and neighbor not in fixed_charge_indices + ) + if len(hydrogens) not in {2, 3}: + continue + if carbon_index not in fixed_charge_indices: + ivary[carbon_index] = 0 + root = hydrogens[0] + ivary[root] = 0 + for hydrogen in hydrogens[1:]: + ivary[hydrogen] = root + return ivary + + +def _resp_header(total_charge: int, n_atoms: int, *, stage: int) -> str: + qwt = "0.00050" if stage == 1 else "0.00100" + lines = [ + "Resp charges for organic molecule", + " ", + " &cntrl", + " ", + " nmol = 1,", + " ihfree = 1,", + " ioutopt = 1,", + ] + if stage == 2: + lines.append(" iqopt = 2,") + lines.extend( + [ + f" qwt = {qwt},", + " ", + " &end", + " 1.0", + "Resp charges for organic molecule", + f"{int(total_charge):5d} {int(n_atoms):4d}", + ] + ) + return "\n".join(lines) + "\n" + + +def _write_charge_constraints( + handle, + constraints: dict[int, float], + charge_groups: list[tuple[list[int], float]] | None = None, +) -> None: + for atom_indices, target_charge in charge_groups or []: + _write_group_constraint(handle, [(1, atom_index) for atom_index in atom_indices], target_charge) + for atom_index in sorted(constraints): + handle.write(f"{1:5d}{constraints[atom_index]:10.5f}\n") + handle.write(f"{1:5d}{atom_index:5d}\n") + handle.write("\n\n") + + +def _write_group_constraint(handle, atom_pairs: list[tuple[int, int]], target_charge: float) -> None: + handle.write(f"{len(atom_pairs):5d}{float(target_charge):10.5f}\n") + values: list[int] = [] + for molecule_index, atom_index in atom_pairs: + values.extend((molecule_index, atom_index)) + for start in range(0, len(values), 16): + handle.write("".join(f"{value:5d}" for value in values[start : start + 16]) + "\n") + + +def _write_interstructure_equivalencing(handle, atom_groups: list[list[tuple[int, int]]]) -> None: + for atom_group in atom_groups: + handle.write(f"{len(atom_group):5d}\n") + values: list[int] = [] + for molecule_index, atom_index in atom_group: + values.extend((molecule_index, atom_index)) + for start in range(0, len(values), 16): + handle.write("".join(f"{value:5d}" for value in values[start : start + 16]) + "\n") + handle.write("\n") + + +def merge_esp_files(esp_files: list[str], output_path: str) -> str: + with open(output_path, "wb") as out_handle: + for esp_file in esp_files: + with open(esp_file, "rb") as in_handle: + out_handle.write(in_handle.read()) + return output_path + + +def _model_signature(model: dict) -> list[tuple[str, str, str]]: + return [ + (residue["resname"], atom["name"], atom["element"]) + for residue, atom in _flatten_model_atoms(model) + ] + + +def _group_equivalent_hydrogens(model: dict) -> dict[int, int]: + _, atoms, adjacency = _flattened_atoms_and_adjacency(model) + + ivary: dict[int, int] = {index: 0 for index in range(1, len(atoms) + 1)} + for heavy_index, atom in enumerate(atoms, start=1): + if atom["element"] != "C": + continue + hydrogens = sorted( + neighbor for neighbor in adjacency[heavy_index] if atoms[neighbor - 1]["element"] == "H" + ) + if len(hydrogens) not in {2, 3}: + continue + root = hydrogens[0] + for hydrogen in hydrogens[1:]: + ivary[hydrogen] = root + return ivary + + +def _free_stage2_atoms(model: dict) -> tuple[set[int], dict[int, int]]: + _, atoms, adjacency = _flattened_atoms_and_adjacency(model) + + free_atoms: set[int] = set() + hydrogen_roots: dict[int, int] = {} + for carbon_index, atom in enumerate(atoms, start=1): + if atom["element"] != "C": + continue + hydrogens = sorted( + neighbor for neighbor in adjacency[carbon_index] if atoms[neighbor - 1]["element"] == "H" + ) + if len(hydrogens) not in {2, 3}: + continue + free_atoms.add(carbon_index) + root = hydrogens[0] + free_atoms.update(hydrogens) + hydrogen_roots[root] = 0 + for hydrogen in hydrogens[1:]: + hydrogen_roots[hydrogen] = root + return free_atoms, hydrogen_roots + + +def _write_multiconformer_resp_stage( + handle, + *, + models: list[dict], + ivary_blocks: list[dict[int, int]], + residue_indices: list[int], + total_charge: int, + qwt: str, + include_iqopt: bool, +) -> None: + n_models = len(models) + handle.write("Resp charges for organic molecule\n \n &cntrl\n \n") + handle.write(f" nmol = {n_models},\n") + handle.write(" ihfree = 1,\n") + handle.write(" ioutopt = 1,\n") + if include_iqopt: + handle.write(" iqopt = 2,\n") + handle.write(f" qwt = {qwt},\n \n &end\n") + for model_index, model in enumerate(models, start=1): + handle.write(" 1.0\n") + handle.write(f"{model.get('label', f'mol{model_index}')}\n") + flattened = _flatten_model_atoms(model) + handle.write(f"{int(model.get('charge', 0)):5d} {len(flattened):4d}\n") + for atom_index, (_, atom) in enumerate(flattened, start=1): + atomic_number = RESP_ATOMIC_NUMBERS.get(atom["element"].upper()) + if atomic_number is None: + raise ValueError(f"Unsupported atomic element {atom['element']!r}.") + handle.write(f"{atomic_number:5d}{ivary_blocks[model_index - 1][atom_index]:5d}\n") + handle.write("\n") + + for model_index in range(1, n_models + 1): + _write_group_constraint( + handle, + [(model_index, atom_index) for atom_index in residue_indices], + float(total_charge), + ) + handle.write("\n") + + atom_groups: list[list[tuple[int, int]]] = [] + for atom_index in range(1, len(_flatten_model_atoms(models[0])) + 1): + if include_iqopt and ivary_blocks[0][atom_index] == -1: + continue + atom_groups.append([(model_index, atom_index) for model_index in range(1, n_models + 1)]) + _write_interstructure_equivalencing(handle, atom_groups) + + +def write_multiconformer_resp_input_files( + workdir: str, + models: list[dict], + *, + labels: list[str] | None = None, + total_charge: int, + residue_key: tuple[str, int, str], +) -> RespInputFiles: + if not models: + raise ValueError("Multiconformer RESP requires at least one model.") + + signature = _model_signature(models[0]) + for model in models[1:]: + if _model_signature(model) != signature: + raise ValueError("All multiconformer RESP models must have identical residue/atom ordering.") + + n_models = len(models) + base_stage1 = _group_equivalent_hydrogens(models[0]) + stage1_blocks = [dict(base_stage1) for _ in range(n_models)] + + free_atoms, hydrogen_roots = _free_stage2_atoms(models[0]) + base_stage2 = {index: -1 for index in range(1, len(signature) + 1)} + for atom_index in sorted(free_atoms): + base_stage2[atom_index] = hydrogen_roots.get(atom_index, 0) + stage2_blocks = [dict(base_stage2) for _ in range(n_models)] + + residue_indices = [ + atom_index + for atom_index, (residue, _) in enumerate(_flatten_model_atoms(models[0]), start=1) + if get_resid_key(residue) == residue_key + ] + if not residue_indices: + raise ValueError("Residue charge constraint requires at least one target residue atom.") + + resolved_labels = labels or [f"conf{index}" for index in range(1, n_models + 1)] + if len(resolved_labels) != n_models: + raise ValueError("Multiconformer RESP labels must match the number of models.") + labeled_models = [] + for model, label in zip(models, resolved_labels, strict=True): + labeled_models.append(dict(model, label=label)) + + resp1_in = Path(workdir) / "resp1.in" + resp2_in = Path(workdir) / "resp2.in" + + with open(resp1_in, "w", encoding="utf-8") as handle: + _write_multiconformer_resp_stage( + handle, + models=labeled_models, + ivary_blocks=stage1_blocks, + residue_indices=residue_indices, + total_charge=total_charge, + qwt="0.00050", + include_iqopt=False, + ) + + with open(resp2_in, "w", encoding="utf-8") as handle: + _write_multiconformer_resp_stage( + handle, + models=labeled_models, + ivary_blocks=stage2_blocks, + residue_indices=residue_indices, + total_charge=total_charge, + qwt="0.00100", + include_iqopt=True, + ) + + return RespInputFiles(resp1_in=str(resp1_in), resp2_in=str(resp2_in)) + + +def write_resp_input_files( + workdir: str, + model: dict, + *, + total_charge: int, + chgmod: int, + fixchg_resids: list[str] | None = None, + charge_groups: list[tuple[list[int], float]] | None = None, + prom: str = "ff14SB", + bond_pairs: list[tuple[int, int]] | None = None, +) -> RespInputFiles: + flattened = _flatten_model_atoms(model) + constraints = collect_fixed_charge_constraints(model, chgmod=chgmod, fixchg_resids=fixchg_resids, prom=prom) + ivary_stage2 = build_stage2_equivalence_map( + model, + fixed_charge_indices=set(constraints), + bond_pairs=bond_pairs, + ) + + resp1_in = Path(workdir) / "resp1.in" + resp2_in = Path(workdir) / "resp2.in" + + with open(resp1_in, "w", encoding="utf-8") as handle: + handle.write(_resp_header(total_charge, len(flattened), stage=1)) + for _, atom in flattened: + atomic_number = RESP_ATOMIC_NUMBERS.get(atom["element"].upper()) + if atomic_number is None: + raise ValueError(f"Unsupported RESP atomic element {atom['element']!r}.") + handle.write(f"{atomic_number:5d}{0:5d}\n") + _write_charge_constraints(handle, constraints, charge_groups) + + with open(resp2_in, "w", encoding="utf-8") as handle: + handle.write(_resp_header(total_charge, len(flattened), stage=2)) + for atom_index, (_, atom) in enumerate(flattened, start=1): + atomic_number = RESP_ATOMIC_NUMBERS.get(atom["element"].upper()) + if atomic_number is None: + raise ValueError(f"Unsupported RESP atomic element {atom['element']!r}.") + handle.write(f"{atomic_number:5d}{ivary_stage2[atom_index]:5d}\n") + _write_charge_constraints(handle, constraints, charge_groups) + + return RespInputFiles(resp1_in=str(resp1_in), resp2_in=str(resp2_in)) + + +def read_resp_charges(path: str) -> list[float]: + charges: list[float] = [] + with open(path, "r", encoding="utf-8", errors="replace") as handle: + for line in handle: + for token in line.split(): + charges.append(float(token)) + return charges + + +def apply_resp_charges(model: dict, charges: list[float]) -> dict: + flattened = _flatten_model_atoms(model) + if len(charges) != len(flattened): + raise ValueError(f"RESP returned {len(charges)} charges for a model with {len(flattened)} atoms.") + + updated = deepcopy(model) + charge_index = 0 + for residue in updated["residues"]: + for atom in sorted(residue["atoms"], key=lambda item: item["serial"]): + atom["charge"] = float(charges[charge_index]) + charge_index += 1 + return updated + + +def _default_atom_type(atom: dict) -> str: + return atom["element"].lower() + + +def _mol2_atom_type( + residue: dict, + atom: dict, + library: dict[str, dict[str, dict[str, tuple[str, float]]]], +) -> str: + explicit = atom.get("atom_type") + if explicit: + return str(explicit) + if residue.get("kind") == "protein" and atom.get("amber_type"): + return str(atom["amber_type"]) + entry = _lookup_reference_entry(residue, atom, library) + if entry is not None: + return entry[0].strip() or _default_atom_type(atom) + return _default_atom_type(atom) + + +def write_resp_mol2( + path: str, + model: dict, + bond_pairs: list[tuple[int, int]], + *, + atom_type_overrides: dict[int, str] | None = None, + prom: str = "ff14SB", +) -> None: + library = load_reference_charge_library(prom) + flattened = _flatten_model_atoms(model) + molecule_name = Path(path).stem + with open(path, "w", encoding="utf-8") as handle: + handle.write("@MOLECULE\n") + handle.write(f"{molecule_name}\n") + handle.write(f"{len(flattened):5d}{len(bond_pairs):6d}{1:6d}{0:6d}{0:6d}\n") + handle.write("SMALL\n") + handle.write("USER_CHARGES\n\n\n") + handle.write("@ATOM\n") + for atom_index, (residue, atom) in enumerate(flattened, start=1): + x, y, z = atom["xyz"] + charge = float(atom.get("charge", 0.0)) + atom_type = ( + atom_type_overrides[atom_index] + if atom_type_overrides is not None and atom_index in atom_type_overrides + else _mol2_atom_type(residue, atom, library) + ) + handle.write( + f"{atom_index:7d} {atom['name']:<4s} {x:10.4f}{y:10.4f}{z:10.4f} " + f"{atom_type:<4s} {1:6d} {residue['resname']:<4s} {charge:12.6f}\n" + ) + handle.write("@BOND\n") + for bond_id, (left, right) in enumerate(bond_pairs, start=1): + handle.write(f"{bond_id:6d}{left:5d}{right:5d}{1:2d}\n") + handle.write("@SUBSTRUCTURE\n") + handle.write(f"{1:6d} {molecule_name:<4s} {1:8d} TEMP 0 **** **** 0 ROOT\n") diff --git a/maple/function/dispatcher/parmfit/utils/runtime.py b/maple/function/dispatcher/parmfit/utils/runtime.py new file mode 100644 index 00000000..5b6a9a5d --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/runtime.py @@ -0,0 +1,588 @@ +"""Usage: manage parmfit workdirs, optimization, Hessian, and RESP runtime calls.""" + +from __future__ import annotations + +import os +from copy import deepcopy +from dataclasses import dataclass +from pathlib import Path +import shutil +import subprocess as sp +from typing import Optional + +import numpy as np +from ase import Atoms + +from . import interface +from . import resp +from .interface import QMMethod +from .readparm import parse_mol2 +from .Scan.optimizer import LBFGS, LBFGSParams + + +MEDIUM_THRESHOLDS = { + "f_max_th": 0.00285, + "f_rms_th": 0.00190, + "dp_max_th": 0.00315, + "dp_rms_th": 0.00210, +} + +# ============================================================================= +# Prepare workdir +# ============================================================================= + + +def parmfit_workdir(output: str, workflow: str) -> str: + path = os.path.join(parmfit_output_dir(output), workflow) + os.makedirs(path, exist_ok=True) + return path + + +def parmfit_output_dir(output: str) -> str: + base = os.path.splitext(os.path.abspath(output))[0] + path = f"{base}_work" + os.makedirs(path, exist_ok=True) + return path + + +def parmfit_work_prefix(output: str, workflow: str) -> str: + base_name = os.path.splitext(os.path.basename(output))[0] + return os.path.join(parmfit_workdir(output, workflow), base_name) + +# ============================================================================= +# MAPLE generic runtime utilities +# ============================================================================= + +def to_f64(x): + if isinstance(x, np.ndarray): + return x.astype(np.float64, copy=False) + try: + import torch + + if isinstance(x, torch.Tensor): + x = x.detach().cpu().numpy() + return x.astype(np.float64, copy=False) + except Exception: + pass + if np.isscalar(x): + return float(x) + return np.asarray(x, dtype=np.float64) + + +def get_forces(atoms: Atoms) -> np.ndarray: + if hasattr(atoms, "get_forces"): + try: + return np.asarray(atoms.get_forces(), dtype=float) + except AttributeError: + pass + if getattr(atoms, "calc", None) is not None and hasattr(atoms.calc, "get_forces"): + return np.asarray(atoms.calc.get_forces(atoms), dtype=float) + raise ValueError("Silent runtime requires force evaluation from atoms or atoms.calc.") + + +def get_potential_energy(atoms: Atoms, force_consistent: bool = True) -> float: + if hasattr(atoms, "get_potential_energy"): + try: + return float(atoms.get_potential_energy(force_consistent=force_consistent)) + except AttributeError: + pass + if getattr(atoms, "calc", None) is not None and hasattr(atoms.calc, "get_potential_energy"): + return float(atoms.calc.get_potential_energy(atoms, force_consistent=force_consistent)) + raise ValueError("Silent runtime requires energy evaluation from atoms or atoms.calc.") + + +def get_cartesian_hessian(atoms: Atoms) -> np.ndarray: + hessian = to_f64(atoms.calc.get_hessian(atoms)) + if hessian.ndim == 3 and hessian.shape[0] == 1: + hessian = hessian[0] + if hessian.ndim != 2 or hessian.shape[0] != hessian.shape[1]: + raise ValueError(f"Hessian must be square 2D, got shape {hessian.shape}") + return hessian + + +def copy_thresholds(source_atoms, target_atoms) -> None: + for attr, default in MEDIUM_THRESHOLDS.items(): + setattr(target_atoms, attr, float(getattr(source_atoms, attr, default))) + + +def silent_lbfgs_params(params: LBFGSParams | None = None) -> LBFGSParams: + resolved = deepcopy(params) if params is not None else LBFGSParams() + resolved.write_traj = False + resolved.verbose = 0 + resolved.use_projection = False + resolved.use_line_search = False + return resolved + + +SilentLBFGS = LBFGS + + +def _require_lbfgs_thresholds(atoms: Atoms) -> None: + missing = [ + attr + for attr in ("f_max_th", "f_rms_th", "dp_max_th", "dp_rms_th") + if not hasattr(atoms, attr) + ] + if missing: + raise ValueError(f"LBFGS thresholds are missing on atoms: {', '.join(missing)}.") + + +def run_silent_lbfgs( + atoms: Atoms, + *, + output: str, + params: LBFGSParams | None = None, +) -> LBFGS: + _require_lbfgs_thresholds(atoms) + optimizer = LBFGS(atoms=atoms, output=output, params=silent_lbfgs_params(params)) + optimizer.run() + return optimizer + + +def optimize_atoms_geometry( + atoms: Atoms, + *, + output: str, + max_iter: int = 256, + max_step: float = 0.2, + failure_message: str | None = None, +) -> Atoms: + params = silent_lbfgs_params() + params.max_iter = int(max_iter) + params.max_step = float(max_step) + optimizer = run_silent_lbfgs(atoms, output=output, params=params) + if not optimizer.converged: + raise RuntimeError(failure_message or "Geometry optimization did not converge.") + return atoms + + +def optimize_model_geometry( + model: dict, + *, + output: str, + source_atoms: Atoms, + calculator=None, + max_iter: int = 256, + max_step: float = 0.2, + failure_message: str | None = None, +) -> dict: + from .model import model_to_atoms, update_model_from_atoms + + atoms = model_to_atoms(model, charge=model.get("charge"), mult=model.get("mult")) + copy_thresholds(source_atoms, atoms) + atoms.calc = source_atoms.calc if calculator is None else calculator + optimize_atoms_geometry( + atoms, + output=output, + max_iter=max_iter, + max_step=max_step, + failure_message=failure_message or f"Geometry optimization did not converge for {model.get('name', 'model')}.", + ) + return update_model_from_atoms(model, atoms) + + + +# ============================================================================= +# Resp charge fitting pipeline utilities +# ============================================================================= + +@dataclass +class RespPipelineResult: + model: dict + files: dict[str, str] + resp_files: dict[str, str] + decision: QMMethod + + +@dataclass +class MultiRespPipelineResult: + model: dict + files: dict[str, str] + resp_files: dict[str, str] + conformers: dict[str, dict[str, object]] + decision: QMMethod + + +def _resolve_external_binary(name: str, candidates: Optional[tuple[str, ...]] = None) -> str: + for candidate in candidates or (name,): + resolved = shutil.which(candidate) + if resolved: + return resolved + expected = ", ".join(candidates or (name,)) + raise RuntimeError(f"Required external program {name!r} was not found. Expected one of: {expected}.") + + +def _run_external_command(args: list[str], *, cwd: str) -> None: + result = sp.run(args, cwd=cwd, capture_output=True, text=True) + if result.returncode != 0: + stderr = (result.stderr or "").strip() + stdout = (result.stdout or "").strip() + detail = stderr or stdout or f"return code {result.returncode}" + raise RuntimeError(f"External command failed: {' '.join(args)}\n{detail}") + + +def run_antechamber_charge_method( + input_mol2: str, + workdir: str, + *, + method: str, + total_charge: int, + multiplicity: int, +) -> tuple[np.ndarray, str, str]: + """Run an arbitrary Antechamber charge method and return its MOL2 charges.""" + executable = shutil.which("antechamber") + if executable is None: + raise RuntimeError("Required external program 'antechamber' was not found.") + work_path = Path(workdir) + work_path.mkdir(parents=True, exist_ok=True) + output_name = "antechamber_charged.mol2" + args = [ + executable, + "-i", + os.path.abspath(input_mol2), + "-fi", + "mol2", + "-o", + output_name, + "-fo", + "mol2", + "-c", + str(method), + "-nc", + str(int(total_charge)), + "-m", + str(int(multiplicity)), + "-at", + "gaff2", + "-seq", + "n", + "-pf", + "y", + ] + completed = sp.run( + args, + cwd=str(work_path), + capture_output=True, + text=True, + ) + stderr = completed.stderr or "" + if completed.returncode != 0: + detail = stderr.strip() or (completed.stdout or "").strip() + raise RuntimeError(f"antechamber charge fitting failed:\n{detail}") + output_path = work_path / output_name + if not output_path.is_file(): + raise FileNotFoundError( + f"antechamber did not create the expected MOL2 file: {output_path}" + ) + topology = parse_mol2(str(output_path)) + charges = np.asarray([atom.charge for atom in topology.atoms], dtype=float) + return charges, str(output_path.resolve()), stderr + + +def _resp_paths(output: str, *, label: str = "metal_site_resp") -> dict[str, str]: + workdir = parmfit_workdir(output, "metalaa") + work_prefix = parmfit_work_prefix(output, "metalaa") + return { + "workdir": workdir, + "gaussian_input": f"{work_prefix}_{label}.gjf", + "gaussian_log": f"{work_prefix}_{label}.log", + "esp": os.path.join(workdir, f"{label}.esp"), + "resp1_in": os.path.join(workdir, "resp1.in"), + "resp1_out": os.path.join(workdir, "resp1.out"), + "resp1_pch": os.path.join(workdir, "resp1.pch"), + "resp1_chg": os.path.join(workdir, "resp1.chg"), + "resp1_calc_esp": os.path.join(workdir, "resp1_calc.esp"), + "resp2_in": os.path.join(workdir, "resp2.in"), + "resp2_out": os.path.join(workdir, "resp2.out"), + "resp2_pch": os.path.join(workdir, "resp2.pch"), + "resp2_chg": os.path.join(workdir, "resp2.chg"), + "resp2_calc_esp": os.path.join(workdir, "resp2_calc.esp"), + "mol2": os.path.join(workdir, f"{label}.mol2"), + } + + +def run_espgen(log_file: str, esp_file: str) -> None: + espgen_cmd = _resolve_external_binary("espgen") + _run_external_command([espgen_cmd, "-i", log_file, "-o", esp_file], cwd=os.path.dirname(os.path.abspath(log_file))) + if not os.path.isfile(esp_file): + raise FileNotFoundError(f"espgen did not create the expected ESP file: {esp_file}") + + +def run_resp_stage( + *, + workdir: str, + input_path: str, + output_path: str, + punch_path: str, + charge_path: str, + esp_path: str, + calc_esp_path: str, + qin_path: Optional[str] = None, +) -> None: + resp_cmd = _resolve_external_binary("resp") + args = [ + resp_cmd, + "-O", + "-i", + os.path.basename(input_path), + "-o", + os.path.basename(output_path), + "-p", + os.path.basename(punch_path), + "-t", + os.path.basename(charge_path), + "-e", + os.path.basename(esp_path), + "-s", + os.path.basename(calc_esp_path), + ] + if qin_path is not None: + args.extend(["-q", os.path.basename(qin_path)]) + _run_external_command(args, cwd=workdir) + for required in (output_path, punch_path, charge_path): + if not os.path.isfile(required): + raise FileNotFoundError(f"RESP did not create the expected file: {required}") + + +def run_resp_pipeline( + *, + output: str, + model: dict, + bond_pairs: list[tuple[int, int]], + total_charge: int, + multiplicity: int, + chgmod: int, + qm: QMMethod, + fixchg_resids: list[str] | None = None, + label: str = "metal_site_resp", + watm: str | None = None, + prom: str = "ff14SB", + charge_groups: list[tuple[list[int], float]] | None = None, + wfn_path: str | None = None, +) -> RespPipelineResult: + paths = _resp_paths(output, label=label) + os.makedirs(paths["workdir"], exist_ok=True) + + interface.prepare_gaussian_esp_input( + paths["gaussian_input"], + model, + total_charge=total_charge, + multiplicity=multiplicity, + decision=qm, + watm=watm, + wfn_path=wfn_path, + ) + gaussian_log = interface.run_gaussian(paths["gaussian_input"], qm) + paths["gaussian_log"] = gaussian_log + + run_espgen(paths["gaussian_log"], paths["esp"]) + resp_inputs = resp.write_resp_input_files( + paths["workdir"], + model, + total_charge=total_charge, + chgmod=chgmod, + fixchg_resids=fixchg_resids, + charge_groups=charge_groups, + prom=prom, + ) + paths["resp1_in"] = resp_inputs.resp1_in + paths["resp2_in"] = resp_inputs.resp2_in + + run_resp_stage( + workdir=paths["workdir"], + input_path=paths["resp1_in"], + output_path=paths["resp1_out"], + punch_path=paths["resp1_pch"], + charge_path=paths["resp1_chg"], + esp_path=paths["esp"], + calc_esp_path=paths["resp1_calc_esp"], + ) + run_resp_stage( + workdir=paths["workdir"], + input_path=paths["resp2_in"], + output_path=paths["resp2_out"], + punch_path=paths["resp2_pch"], + charge_path=paths["resp2_chg"], + esp_path=paths["esp"], + calc_esp_path=paths["resp2_calc_esp"], + qin_path=paths["resp1_chg"], + ) + + charges = resp.read_resp_charges(paths["resp2_chg"]) + charged_model = resp.apply_resp_charges(model, charges) + resp.write_resp_mol2(paths["mol2"], charged_model, bond_pairs, prom=prom) + + return RespPipelineResult( + model=charged_model, + files={ + "gaussian_input": paths["gaussian_input"], + "mol2": paths["mol2"], + }, + resp_files={ + "gaussian_log": paths["gaussian_log"], + "esp": paths["esp"], + "resp1_in": paths["resp1_in"], + "resp1_out": paths["resp1_out"], + "resp1_pch": paths["resp1_pch"], + "resp1_chg": paths["resp1_chg"], + "resp1_calc_esp": paths["resp1_calc_esp"], + "resp2_in": paths["resp2_in"], + "resp2_out": paths["resp2_out"], + "resp2_pch": paths["resp2_pch"], + "resp2_chg": paths["resp2_chg"], + "resp2_calc_esp": paths["resp2_calc_esp"], + }, + decision=qm, + ) + + +def _multiconformer_resp_paths(output: str, labels: list[str]) -> dict[str, str]: + base = os.path.splitext(output)[0] + base_name = os.path.basename(base) + workdir = parmfit_workdir(output, "ncaa") + work_prefix = parmfit_work_prefix(output, "ncaa") + paths = { + "workdir": workdir, + "all_esp": os.path.join(workdir, f"{base_name}_all.esp"), + "resp1_in": os.path.join(workdir, f"{base_name}_resp1.in"), + "resp1_out": os.path.join(workdir, f"{base_name}_resp1.out"), + "resp1_pch": os.path.join(workdir, f"{base_name}_resp1.pch"), + "resp1_chg": os.path.join(workdir, f"{base_name}_resp1.chg"), + "resp1_calc_esp": os.path.join(workdir, f"{base_name}_resp1_calc.esp"), + "resp2_in": os.path.join(workdir, f"{base_name}_resp2.in"), + "resp2_out": os.path.join(workdir, f"{base_name}_resp2.out"), + "resp2_pch": os.path.join(workdir, f"{base_name}_resp2.pch"), + "resp2_chg": os.path.join(workdir, f"{base_name}_resp2.chg"), + "resp2_calc_esp": os.path.join(workdir, f"{base_name}_resp2_calc.esp"), + "target_chg": os.path.join(workdir, f"{base_name}_target.chg"), + "mol2": os.path.join(workdir, f"{base_name}_capped.mol2"), + } + for label in labels: + paths[f"{label}_gaussian_input"] = f"{work_prefix}_{label}_resp.gjf" + paths[f"{label}_esp"] = os.path.join(workdir, f"{base_name}_{label}.esp") + return paths + + +def run_multiconformer_resp( + *, + output: str, + conformers: list[tuple[str, dict]], + representative_model: dict, + residue_key: tuple[str, int, str], + bond_pairs: list[tuple[int, int]], + total_charge: int, + multiplicity: int, + qm: QMMethod, + prom: str = "ff14SB", + wfn_path: str | None = None, +) -> MultiRespPipelineResult: + if not conformers: + raise ValueError("Multiconformer RESP requires at least one conformer.") + + labels = [label for label, _ in conformers] + paths = _multiconformer_resp_paths(output, labels) + os.makedirs(paths["workdir"], exist_ok=True) + + conformer_outputs: dict[str, dict[str, object]] = {} + esp_files: list[str] = [] + models = [model for _, model in conformers] + for label, model in conformers: + gaussian_input = paths[f"{label}_gaussian_input"] + interface.prepare_gaussian_esp_input( + gaussian_input, + model, + total_charge=total_charge, + multiplicity=multiplicity, + decision=qm, + title=f"MAPLE NCAA {label} RESP", + wfn_path=wfn_path, + ) + gaussian_log = interface.run_gaussian(gaussian_input, qm) + esp_path = paths[f"{label}_esp"] + run_espgen(gaussian_log, esp_path) + conformer_outputs[label] = { + "gaussian_input": gaussian_input, + "gaussian_log": gaussian_log, + "esp": esp_path, + } + esp_files.append(esp_path) + + resp.merge_esp_files(esp_files, paths["all_esp"]) + resp_inputs = resp.write_multiconformer_resp_input_files( + paths["workdir"], + models, + labels=labels, + total_charge=total_charge, + residue_key=residue_key, + ) + paths["resp1_in"] = resp_inputs.resp1_in + paths["resp2_in"] = resp_inputs.resp2_in + + run_resp_stage( + workdir=paths["workdir"], + input_path=paths["resp1_in"], + output_path=paths["resp1_out"], + punch_path=paths["resp1_pch"], + charge_path=paths["resp1_chg"], + esp_path=paths["all_esp"], + calc_esp_path=paths["resp1_calc_esp"], + ) + run_resp_stage( + workdir=paths["workdir"], + input_path=paths["resp2_in"], + output_path=paths["resp2_out"], + punch_path=paths["resp2_pch"], + charge_path=paths["resp2_chg"], + esp_path=paths["all_esp"], + calc_esp_path=paths["resp2_calc_esp"], + qin_path=paths["resp1_chg"], + ) + + charges = resp.read_resp_charges(paths["resp2_chg"]) + n_atoms = sum(len(residue["atoms"]) for residue in representative_model["residues"]) + if len(charges) == n_atoms: + reference_charges = charges + elif len(charges) % n_atoms == 0: + reference_charges = charges[:n_atoms] + else: + raise ValueError( + f"RESP returned {len(charges)} charges for a representative model with {n_atoms} atoms." + ) + with open(paths["target_chg"], "w", encoding="utf-8") as handle: + handle.write(" ".join(f"{charge:.10f}" for charge in reference_charges)) + handle.write("\n") + charged_model = resp.apply_resp_charges(representative_model, reference_charges) + resp.write_resp_mol2(paths["mol2"], charged_model, bond_pairs, prom=prom) + + return MultiRespPipelineResult( + model=charged_model, + files={"mol2": paths["mol2"]}, + resp_files={ + "all_esp": paths["all_esp"], + "resp1_in": paths["resp1_in"], + "resp1_out": paths["resp1_out"], + "resp1_pch": paths["resp1_pch"], + "resp1_chg": paths["resp1_chg"], + "resp1_calc_esp": paths["resp1_calc_esp"], + "resp2_in": paths["resp2_in"], + "resp2_out": paths["resp2_out"], + "resp2_pch": paths["resp2_pch"], + "resp2_chg": paths["resp2_chg"], + "resp2_calc_esp": paths["resp2_calc_esp"], + "target_chg": paths["target_chg"], + **{ + f"{label}_gaussian_input": data["gaussian_input"] + for label, data in conformer_outputs.items() + }, + **{ + f"{label}_gaussian_log": data["gaussian_log"] + for label, data in conformer_outputs.items() + }, + **{ + f"{label}_esp": data["esp"] + for label, data in conformer_outputs.items() + }, + }, + conformers=conformer_outputs, + decision=qm, + ) diff --git a/maple/function/dispatcher/parmfit/utils/structure.py b/maple/function/dispatcher/parmfit/utils/structure.py new file mode 100644 index 00000000..e567e24c --- /dev/null +++ b/maple/function/dispatcher/parmfit/utils/structure.py @@ -0,0 +1,462 @@ +"""Usage: parse PDB structures and provide shared residue/atom helpers.""" + +from __future__ import annotations + +import re +from typing import Optional + +import numpy as np + +COVALENT_RADII = { + "H": 0.31, + "C": 0.76, + "N": 0.71, + "O": 0.66, + "S": 1.05, + "P": 1.07, + "F": 0.57, + "CL": 0.99, + "BR": 1.14, + "I": 1.33, + "SE": 1.20, + "ZN": 1.22, + "MG": 1.41, + "CA": 1.76, + "NA": 1.66, + "K": 2.03, + "FE": 1.24, + "CU": 1.32, + "MN": 1.39, + "CO": 1.26, + "NI": 1.21, +} +WATER_NAMES = {"HOH", "WAT", "SOL"} + +ION_ELEMENTS = { + "LI", "NA", "K", "RB", "CS", + "BE", "MG", "CA", "SR", "BA", + "AL", "IN", + "Y", "LA", "PR", "ND", "GD", "TB", "DY", "HO", "ER", "LU", + "TI", "ZR", "HF", "TH", "U", "PU", + "FE", "MN", "CO", "NI", "CU", "ZN", + "CD", "HG", "PB", + "PD", "PT", + "NB", "TA", "TC", "MO", +} + +METAL_SITE_DONOR_ELEMENTS = {"N", "O", "S", "P", "SE", "F", "CL", "BR", "I"} + +ATOMIC_MASSES = { + "H": 1.008, + "C": 12.011, + "N": 14.007, + "O": 15.999, + "F": 18.998, + "NA": 22.990, + "MG": 24.305, + "P": 30.974, + "S": 32.060, + "CL": 35.450, + "K": 39.098, + "CA": 40.078, + "MN": 54.938, + "FE": 55.845, + "CO": 58.933, + "NI": 58.693, + "CU": 63.546, + "ZN": 65.380, + "SE": 78.971, + "BR": 79.904, + "I": 126.904, + "TI": 47.867, + "NB": 92.906, + "MO": 95.950, + "TC": 98.000, + "TA": 180.948, +} + +BOUNDARY_H_BOND_LENGTH = { + "C": 1.090, + "N": 1.010, + "O": 0.960, + "S": 1.340, + "P": 1.420, +} +BOND_C_N_AMIDE = 1.335 +BOND_C_O = 1.229 +BOND_C_CH3_ACE = 1.522 +BOND_N_CH3_NME = 1.458 +BOND_C_H = 1.090 +BOND_N_H = 1.010 + + +def _norm(v): + n = np.linalg.norm(v) + return v / n if n > 1e-10 else np.zeros(3) + + +def _bond_pair(a: int, b: int) -> tuple[int, int]: + return (a, b) if a < b else (b, a) + + +def covalent_cutoff(atom1: dict, atom2: dict, factor: float = 1.3) -> float: + r1 = COVALENT_RADII.get(atom1["element"], 0.77) + r2 = COVALENT_RADII.get(atom2["element"], 0.77) + return factor * (r1 + r2) + + +def _measure_dihedral(atoms, quartet: tuple[int, int, int, int]) -> float: + if hasattr(atoms, "get_dihedral"): + return float(atoms.get_dihedral(*quartet)) + + positions = np.asarray(atoms.get_positions(), dtype=float) + p0, p1, p2, p3 = (positions[index] for index in quartet) + b0 = p0 - p1 + b1 = p2 - p1 + b2 = p3 - p2 + b1 /= np.linalg.norm(b1) + v = b0 - np.dot(b0, b1) * b1 + w = b2 - np.dot(b2, b1) * b1 + return float(np.degrees(np.arctan2(np.dot(np.cross(b1, v), w), np.dot(v, w)))) + + +def _pair_is_bonded(structure: dict, atom1: dict, atom2: dict, bond_policy: str = "auto") -> bool: + pair = _bond_pair(atom1["serial"], atom2["serial"]) + if bond_policy == "record": + return pair in structure.get("explicit_pairs", set()) + cutoff = covalent_cutoff(atom1, atom2) + delta = get_atom_xyz(atom1) - get_atom_xyz(atom2) + covalent = float(np.sqrt(np.dot(delta, delta))) <= cutoff + if bond_policy == "covalent": + return covalent + if structure.get("bond_pairs"): + return pair in structure["bond_pairs"] + return pair in structure.get("explicit_pairs", set()) or covalent + + +def find_external_partners(structure: dict, atom: dict, selected_serials: set[int], bond_policy: str = "auto") -> list[dict]: + pairs = structure.get("explicit_pairs", set()) if bond_policy == "record" else None + if bond_policy == "auto": + pairs = structure.get("bond_pairs") or None + if pairs is None: + pairs = { + _bond_pair(atom["serial"], other["serial"]) + for other in structure["serial_to_atom"].values() + if other["serial"] != atom["serial"] and _pair_is_bonded(structure, atom, other, bond_policy=bond_policy) + } + partner_serials = { + right if left == atom["serial"] else left + for left, right in pairs + if left == atom["serial"] or right == atom["serial"] + } + partners = [ + structure["serial_to_atom"][serial] + for serial in partner_serials + if serial not in selected_serials + ] + partners.sort(key=lambda item: item["serial"]) + return partners + + +def peptide_link(prev_residue: dict, curr_residue: dict, structure: dict, bond_policy: str = "auto") -> bool: + if not is_peptide_like(prev_residue) or not is_peptide_like(curr_residue): + return False + c_atom = search_atom(prev_residue, "C") + n_atom = search_atom(curr_residue, "N") + if c_atom is None or n_atom is None: + return False + return _pair_is_bonded(structure, c_atom, n_atom, bond_policy=bond_policy) + + +def _project_perp(vector: np.ndarray, axis: np.ndarray) -> np.ndarray: + return vector - axis * float(np.dot(vector, axis)) + + +def arbitrary_perp(axis: np.ndarray) -> np.ndarray: + candidates = ( + np.array((1.0, 0.0, 0.0), dtype=float), + np.array((0.0, 1.0, 0.0), dtype=float), + np.array((0.0, 0.0, 1.0), dtype=float), + ) + for candidate in candidates: + projected = _project_perp(candidate, axis) + if float(np.linalg.norm(projected)) > 1.0e-8: + return _norm(projected) + raise ValueError("Failed to find perpendicular direction.") + + +def trigonal_pair(primary_dir: np.ndarray, hint_vec: np.ndarray) -> tuple[np.ndarray, np.ndarray]: + axis = _norm(primary_dir) + hint = _project_perp(hint_vec, axis) + if float(np.linalg.norm(hint)) < 1.0e-8: + hint = arbitrary_perp(axis) + else: + hint = _norm(hint) + cos120 = -0.5 + sin120 = float(np.sqrt(3.0) * 0.5) + direction1 = _norm(axis * cos120 + hint * sin120) + direction2 = _norm(axis * cos120 - hint * sin120) + return direction1, direction2 + + +def tetrahedral_h_dirs(anchor_dir: np.ndarray, hint_vec: Optional[np.ndarray] = None) -> list[np.ndarray]: + axis = _norm(anchor_dir) + if hint_vec is None: + basis1 = arbitrary_perp(axis) + else: + hint = _project_perp(hint_vec, axis) + basis1 = arbitrary_perp(axis) if float(np.linalg.norm(hint)) < 1.0e-8 else _norm(hint) + basis2 = _norm(np.cross(axis, basis1)) + + coeff_axis = -1.0 / 3.0 + coeff_plane = float(np.sqrt(8.0) / 3.0) + directions: list[np.ndarray] = [] + for phi in (0.0, 2.0 * np.pi / 3.0, 4.0 * np.pi / 3.0): + plane = basis1 * float(np.cos(phi)) + basis2 * float(np.sin(phi)) + directions.append(_norm(axis * coeff_axis + plane * coeff_plane)) + return directions + + +def boundary_h_length(atom: dict) -> float: + return BOUNDARY_H_BOND_LENGTH.get(atom["element"], BOUNDARY_H_BOND_LENGTH["C"]) + + +def make_h_name(residue: dict, attached_atom: dict) -> str: + prefix = { + "C": "HC", + "N": "HN", + "O": "HO", + "S": "HS", + "P": "HP", + }.get(attached_atom["element"], "H") + used = {atom["name"] for atom in residue["atoms"]} + for idx in range(1, 100): + name = f"{prefix}{idx}" + if len(name) <= 4 and name not in used: + return name + for idx in range(1, 1000): + name = f"H{idx:03d}" + if name not in used: + return name + raise ValueError(f"Failed to allocate hydrogen name for {get_resid_label(residue)}.") + + +def get_atom_xyz(atom: dict) -> np.ndarray: + return np.asarray(atom["xyz"], dtype=float) + + +def search_atom(residue: dict, name: str) -> Optional[dict]: + for atom in residue["atoms"]: + if atom.get("role") == name: + return atom + for atom in residue["atoms"]: + if atom["name"] == name: + return atom + return None + + +def get_atom_info(atom: dict) -> dict: + info = { + "serial": int(atom["serial"]), + "name": atom["name"], + "element": atom["element"], + "xyz": [float(atom["xyz"][0]), float(atom["xyz"][1]), float(atom["xyz"][2])], + } + for key in ("source_name", "altloc", "role", "amber_type", "charge"): + if key in atom: + info[key] = atom[key] + return info + + +def make_atom(serial: int, name: str, element: str, xyz: np.ndarray) -> dict: + return { + "serial": serial, + "name": name, + "element": element, + "xyz": np.array(xyz, dtype=float), + } + + +def copy_atom( + atom: dict, + *, + serial: Optional[int] = None, + name: Optional[str] = None, + element: Optional[str] = None, + xyz: Optional[np.ndarray] = None, +) -> dict: + copied = { + "serial": atom["serial"] if serial is None else serial, + "name": atom["name"] if name is None else name, + "element": atom["element"] if element is None else element, + "xyz": np.array(atom["xyz"] if xyz is None else xyz, dtype=float), + } + for key, value in atom.items(): + if key not in copied and key != "xyz": + copied[key] = value + return copied + + +def get_resid_key(residue: dict) -> tuple[str, int, str]: + return (residue["chain"], residue["resseq"], residue["icode"]) + + +def get_resid_label(residue: dict) -> str: + return f"{residue['chain']}{residue['resseq']}{residue['icode']}:{residue['resname']}" + + +def get_resid_mindist(left: dict, right: dict) -> float: + diff = left["coords"][:, None, :] - right["coords"][None, :, :] + return float(np.sqrt((diff * diff).sum(axis=2)).min()) + + +def refresh_resid(residue: dict) -> None: + residue["atoms"] = sorted(residue["atoms"], key=lambda atom: atom["serial"]) + residue["coords"] = np.asarray([atom["xyz"] for atom in residue["atoms"]], dtype=float) + + +def get_resid_info(residue: Optional[dict], resname: Optional[str] = None) -> Optional[dict]: + if residue is None: + return None + info = { + "chain": residue["chain"], + "resseq": int(residue["resseq"]), + "icode": residue["icode"], + "resname": residue["resname"] if resname is None else resname, + "kind": residue["kind"], + "atoms": [get_atom_info(atom) for atom in sorted(residue["atoms"], key=lambda item: item["serial"])], + } + for key in ("source_resname", "selected_altloc", "template_id", "template_category", "net_charge"): + if key in residue: + info[key] = residue[key] + return info + + +def make_residue(chain: str, resseq: int, icode: str, resname: str, atoms: list[dict], kind: str = "cap") -> dict: + residue = { + "chain": chain, + "resseq": resseq, + "icode": icode, + "resname": resname, + "kind": kind, + "atoms": sorted(atoms, key=lambda atom: atom["serial"]), + } + residue["coords"] = np.asarray([atom["xyz"] for atom in residue["atoms"]], dtype=float) + return residue + + +def match_resid(residue: dict, selector: dict) -> bool: + if residue["resseq"] != selector["resseq"]: + return False + if "_icode" in selector and residue["icode"] != selector["_icode"]: + return False + if selector.get("chain") is not None and residue["chain"] != selector["chain"]: + return False + names = {str(residue.get("resname", "")).upper(), str(residue.get("source_resname", "")).upper()} + if selector.get("resname") is not None and selector["resname"] not in names: + return False + if selector.get("altloc") and residue.get("selected_altloc", "") != selector["altloc"]: + return False + return True + + +def match_chain(left: dict, right: dict) -> bool: + return left["chain"] == right["chain"] + + +def is_peptide_like(residue: dict) -> bool: + if residue.get("kind") == "protein": + return True + names = {atom.get("role", atom["name"]) for atom in residue["atoms"]} + return {"N", "CA", "C", "O"}.issubset(names) + + +def max_serial(structure_or_residues: dict | list[dict]) -> int: + residues = structure_or_residues["residues"] if isinstance(structure_or_residues, dict) else structure_or_residues + value = 0 + for residue in residues: + for atom in residue["atoms"]: + value = max(value, atom["serial"]) + return value + + +def copy_residue(residue: dict, *, resname: Optional[str] = None, kind: Optional[str] = None) -> dict: + copied = { + "chain": residue["chain"], + "resseq": residue["resseq"], + "icode": residue["icode"], + "resname": residue["resname"] if resname is None else resname, + "kind": residue["kind"] if kind is None else kind, + "atoms": [copy_atom(atom) for atom in residue["atoms"]], + } + for key, value in residue.items(): + if key not in copied and key not in {"atoms", "coords", "_pair_cache"}: + copied[key] = value + copied["coords"] = ( + np.asarray([atom["xyz"] for atom in copied["atoms"]], dtype=float) if copied["atoms"] else np.zeros((0, 3)) + ) + return copied + + +def residue_sort_key(residue: dict) -> tuple[int, str, int, str]: + return (int(residue.get("_index", 0)), residue["chain"], int(residue["resseq"]), residue["icode"]) + + +def classify_kind(residue: dict) -> str: + resname = residue["resname"].upper() + if resname in WATER_NAMES: + return "water" + if len(residue["atoms"]) == 1 and residue["atoms"][0]["element"] in ION_ELEMENTS: + return "ion" + if is_peptide_like(residue): + return "protein" + return "ligand" #TODO: refine this classification + + +def parse_selector(selector: str) -> dict: + text = str(selector).strip() + if len(text) >= 2 and text[0] == text[-1] and text[0] in {"'", '"'}: + text = text[1:-1].strip() + text = text.replace(":", "") + chain_match = re.fullmatch(r"(?P[A-Za-z0-9_])(?P[-+]?\d+)(?P[A-Za-z]?)", text) + if chain_match: + return { + "chain": chain_match.group("chain"), + "resname": None, + "resseq": int(chain_match.group("resseq")), + "altloc": chain_match.group("altloc").upper(), + } + resname_match = re.fullmatch(r"(?P[A-Za-z]{2,4})(?P[-+]?\d+)(?P[A-Za-z]?)", text) + if resname_match: + return { + "chain": None, + "resname": resname_match.group("resname").upper(), + "resseq": int(resname_match.group("resseq")), + "altloc": resname_match.group("altloc").upper(), + } + raise ValueError(f"Invalid residue selector {selector!r}. Use forms like 'A11', 'A11A', or 'SER11'.") + + +def parse_pdb_coord(line: str) -> tuple[float, float, float]: + from maple.function.read.filereader.pdb_reader import parse_pdb_coord as _parse_pdb_coord + + return _parse_pdb_coord(line) + + +def read_pdb( + path: str, + keep_altloc: str = "A", + model: Optional[int] = None, + *, + prom: str = "ff14SB", + altloc_selectors: list[str] | None = None, +) -> dict: + from maple.function.read.filereader.pdb_reader import read_pdb as _read_pdb + + return _read_pdb( + path, + keep_altloc=keep_altloc, + model=model, + prom=prom, + altloc_selectors=altloc_selectors, + ) diff --git a/maple/function/dispatcher/scan/scan.py b/maple/function/dispatcher/scan/scan.py index 639a051a..3ac4cb5d 100644 --- a/maple/function/dispatcher/scan/scan.py +++ b/maple/function/dispatcher/scan/scan.py @@ -8,6 +8,7 @@ from ..jobABC import JobABC from maple.function.timer import timer +from maple.function.read.filereader.pdb_reader import write_pdb_model class Scan(JobABC): """ @@ -39,6 +40,7 @@ def __init__(self, output: str, atoms: Atoms, method: str = "lbfgs", # Initialize XYZ file handle self.xyz_file = None + self._pdb_model_index = 0 def _convert_constraints(self, original_constraints: list) -> list: """Normalize constraint definitions.""" @@ -200,15 +202,27 @@ def _record_result(self, atoms: Atoms, coord: List[float], pos = atoms.get_positions() symbols = atoms.get_chemical_symbols() - # Write to XYZ file immediately - self.xyz_file.write(f"{len(symbols)}\n") coord_str = "[" + ", ".join(f"{v:.4f}" for v in coord) + "]" - self.xyz_file.write( + comment = ( f"Scanning combination {self._current_index}/{self._total_combinations}: " f"{coord_str} Energy = {e:.10f}\n" ) - for s, (x, y, z) in zip(symbols, pos): - self.xyz_file.write(f"{s:2s} {x: .10f} {y: .10f} {z: .10f}\n") + output_pdb = atoms.info.get("pdb_template") + if output_pdb: + self._pdb_model_index += 1 + write_pdb_model( + self.xyz_file, + atoms, + output_pdb, + model_index=self._pdb_model_index, + remark=comment.strip(), + ) + else: + # Write to XYZ file immediately + self.xyz_file.write(f"{len(symbols)}\n") + self.xyz_file.write(comment) + for s, (x, y, z) in zip(symbols, pos): + self.xyz_file.write(f"{s:2s} {x: .10f} {y: .10f} {z: .10f}\n") self.xyz_file.flush() # Ensure data is written # Store lightweight data @@ -363,9 +377,11 @@ def run_scan(self): self._total_combinations = total self._current_index = 0 - # Open output XYZ file for streaming + # Open output structure file for streaming base, _ = os.path.splitext(self.output) - xyz_filename = base + "_scan_final.xyz" + output_pdb = self.atoms.info.get("pdb_template") + xyz_filename = base + ("_scan_final.pdb" if output_pdb else "_scan_final.xyz") + self._pdb_model_index = 0 try: self.xyz_file = open(xyz_filename, "w") @@ -387,6 +403,8 @@ def run_scan(self): finally: if self.xyz_file is not None: + if output_pdb: + self.xyz_file.write("END\n") self.xyz_file.close() def run(self): @@ -400,7 +418,12 @@ def run(self): def _cleanup_opt_files(output_path): from pathlib import Path base, _ = os.path.splitext(str(output_path)) - for f in (base + "_opt.xyz", base + "_opt_traj.xyz"): + for f in ( + base + "_opt.xyz", + base + "_opt_traj.xyz", + base + "_opt.pdb", + base + "_opt_traj.pdb", + ): Path(f).unlink(missing_ok=True) def _build_connectivity(self, atoms: Atoms): diff --git a/maple/function/dispatcher/ts/algorithm/PRFO.py b/maple/function/dispatcher/ts/algorithm/PRFO.py index bbd52c00..74a4ea03 100644 --- a/maple/function/dispatcher/ts/algorithm/PRFO.py +++ b/maple/function/dispatcher/ts/algorithm/PRFO.py @@ -18,6 +18,7 @@ from .logger import log_info from ...jobABC import JobABC +from maple.function.read.filereader.pdb_reader import write_pdb, write_pdb_model # ============================================================================= # ------------------------------ Utilities ------------------------------------ @@ -61,6 +62,9 @@ def write_xyz(filename: str, atoms: Atoms, energy: Optional[float] = None, iteration : int, optional Iteration number to include in comment line """ + if atoms.info.get("pdb_template"): + write_pdb(filename, atoms, atoms.info["pdb_template"]) + return pos = to_numpy_f64(atoms.get_positions()) symbols = atoms.get_chemical_symbols() @@ -101,6 +105,19 @@ def append_xyz_trajectory(filename: str, atoms: Atoms, energy: Optional[float] = # Remove file if first iteration if iteration == 0 and os.path.exists(filename): os.remove(filename) + if atoms.info.get("pdb_template"): + remark = f"Iteration {iteration}" + if energy is not None: + remark += f" Energy = {energy:.10f}" + with open(filename, "a", encoding="utf-8") as f: + write_pdb_model( + f, + atoms, + atoms.info["pdb_template"], + model_index=iteration + 1, + remark=remark, + ) + return pos = to_numpy_f64(atoms.get_positions()) symbols = atoms.get_chemical_symbols() @@ -674,8 +691,9 @@ def run(self) -> Atoms: # Setup trajectory file base, _ = os.path.splitext(self.output) - traj_file = base + "_prfo_traj.xyz" - ts_file = base + "_prfo_ts.xyz" + ext = ".pdb" if atoms.info.get("pdb_template") else ".xyz" + traj_file = base + "_prfo_traj" + ext + ts_file = base + "_prfo_ts" + ext # Log header info_message = [ diff --git a/maple/function/dispatcher/ts/algorithm/_dmf_torch_backend.py b/maple/function/dispatcher/ts/algorithm/_dmf_torch_backend.py new file mode 100644 index 00000000..2fe314be --- /dev/null +++ b/maple/function/dispatcher/ts/algorithm/_dmf_torch_backend.py @@ -0,0 +1,121 @@ +# -*- coding: utf-8 -*- +""" +Private MAPLE adapter for the upstream PyTorch Direct MaxFlux backend. + +The vendored torch implementation accelerates the DMF path algebra and +FB-ENM geometry processing, but still exposes a cyipopt/ASE-style API. This +adapter keeps MAPLE-specific defaults and unit conversion outside dmf.py. +""" + +from __future__ import annotations + +import importlib.util +import sys +from pathlib import Path + +import torch + +TORCH_DTYPE = torch.float64 +TORCH_DTYPE_LABEL = "float64" +_UPSTREAM_PACKAGE = "_maple_vendored_dmf_torch" + + +def _load_upstream_torch_package(): + module = sys.modules.get(_UPSTREAM_PACKAGE) + if module is not None: + return module + + torch_pkg = Path(__file__).with_name("dmf") / "dmf_git" / "src" / "dmf" / "torch" + init_file = torch_pkg / "__init__.py" + if not init_file.is_file(): + raise ImportError(f"Vendored DMF torch backend not found at {init_file}.") + + spec = importlib.util.spec_from_file_location( + _UPSTREAM_PACKAGE, + init_file, + submodule_search_locations=[str(torch_pkg)], + ) + if spec is None or spec.loader is None: + raise ImportError(f"Could not load vendored DMF torch backend from {init_file}.") + + module = importlib.util.module_from_spec(spec) + sys.modules[_UPSTREAM_PACKAGE] = module + try: + spec.loader.exec_module(module) + except Exception: + sys.modules.pop(_UPSTREAM_PACKAGE, None) + raise + return module + + +_UPSTREAM = _load_upstream_torch_package() +_BaseTorchDirectMaxFlux = _UPSTREAM.DirectMaxFlux +_upstream_interpolate_fbenm = _UPSTREAM.interpolate_fbenm + + +def _coerce_torch_device(value): + if value is None: + return None + if isinstance(value, torch.device): + return value + try: + return torch.device(value) + except (TypeError, ValueError): + return None + + +def _iter_child_calculators(calc): + mixer = getattr(calc, "mixer", None) + for owner in (mixer, calc): + if owner is None: + continue + for attr in ("calcs", "calculators"): + children = getattr(owner, attr, None) + if children is not None: + for child in children: + yield child + + +def resolve_torch_device_from_calc(calc): + """Resolve the DMF torch device from MAPLE's already-configured calculator.""" + device = _coerce_torch_device(getattr(calc, "device", None)) + if device is not None: + return device + + for child in _iter_child_calculators(calc): + device = _coerce_torch_device(getattr(child, "device", None)) + if device is not None: + return device + + return torch.device("cpu") + + +class TorchDirectMaxFlux(_BaseTorchDirectMaxFlux): + """Upstream torch DMF with MAPLE Hartree-to-eV scaling support.""" + + def __init__(self, *args, energy_force_scale=1.0, **kwargs): + self.energy_force_scale = float(energy_force_scale) + kwargs["dtype"] = TORCH_DTYPE + super().__init__(*args, **kwargs) + + def _get_forces_by_img_idxs(self, idxs, energies, forces): + super()._get_forces_by_img_idxs(idxs, energies, forces) + if self.energy_force_scale == 1.0: + return + for i in idxs: + energies[i] *= self.energy_force_scale + forces[i] *= self.energy_force_scale + + +def interpolate_fbenm_torch(ref_images, *args, dmf_options=None, device=None, **kwargs): + """Run upstream torch FB-ENM while accepting MAPLE's shared DMF kwargs.""" + dmf_options = dict(dmf_options) if dmf_options is not None else {} + dmf_options.pop("energy_force_scale", None) + dmf_options["dtype"] = TORCH_DTYPE + return _upstream_interpolate_fbenm( + ref_images, + *args, + dmf_options=dmf_options, + device=device, + **kwargs, + ) diff --git a/maple/function/dispatcher/ts/algorithm/autoneb.py b/maple/function/dispatcher/ts/algorithm/autoneb.py index e842bb72..eedf8179 100644 --- a/maple/function/dispatcher/ts/algorithm/autoneb.py +++ b/maple/function/dispatcher/ts/algorithm/autoneb.py @@ -1006,13 +1006,15 @@ def _write_outputs(self): else: global_images, global_energies = self._merge_global_mep() - mep_file = base + "_autoneb_global_mep.xyz" + ext = ".pdb" if global_images and global_images[0].info.get("pdb_template") else ".xyz" + mep_file = base + "_autoneb_global_mep" + ext write_xyz(mep_file, global_images, energies=global_energies) log_info([f"\nWrote global MEP to: {mep_file}\n"], self.output) # Intermediates if self.all_intermediates: - int_file = base + "_autoneb_intermediates.xyz" + ext = ".pdb" if self.all_intermediates[0].info.get("pdb_template") else ".xyz" + int_file = base + "_autoneb_intermediates" + ext int_energies = [float(at.get_potential_energy(force_consistent=True)) for at in self.all_intermediates] write_xyz(int_file, self.all_intermediates, energies=int_energies) @@ -1021,7 +1023,8 @@ def _write_outputs(self): # Transition states self._collect_all_ts() if self.all_ts: - ts_file = base + "_autoneb_ts_list.xyz" + ext = ".pdb" if self.all_ts[0].info.get("pdb_template") else ".xyz" + ts_file = base + "_autoneb_ts_list" + ext ts_energies = [float(at.get_potential_energy(force_consistent=True)) for at in self.all_ts] write_xyz(ts_file, self.all_ts, energies=ts_energies) @@ -1051,7 +1054,8 @@ def write_path_meps(path_id: str): for c in node.children: write_path_meps(c) elif node.status == 'converged': - path_file = base + f"_autoneb_path_{path_id}_mep.xyz" + ext = ".pdb" if node.images and node.images[0].info.get("pdb_template") else ".xyz" + path_file = base + f"_autoneb_path_{path_id}_mep" + ext write_xyz(path_file, node.images, energies=node.energies) write_path_meps(self.root_path_id) diff --git a/maple/function/dispatcher/ts/algorithm/dimer.py b/maple/function/dispatcher/ts/algorithm/dimer.py index c5bb0554..a859fcee 100644 --- a/maple/function/dispatcher/ts/algorithm/dimer.py +++ b/maple/function/dispatcher/ts/algorithm/dimer.py @@ -20,6 +20,7 @@ from .logger import log_info from ...jobABC import JobABC +from maple.function.read.filereader.pdb_reader import write_pdb_model, write_pdb_trajectory # ============================================================================= # ------------------------------ Utilities ------------------------------------ @@ -51,6 +52,9 @@ def write_xyz(filename: str, images: List[Atoms], energies: Optional[List[float] """ Write a multi-frame XYZ trajectory. If energies given, write in comment line. """ + if images and images[0].info.get("pdb_template"): + write_pdb_trajectory(filename, images, energies=energies) + return with open(filename, "w") as f: for i, at in enumerate(images): pos = to_numpy_f64(at.get_positions()) @@ -70,6 +74,19 @@ def write_all_images_xyz(filename: str, atoms: Atoms, energy: Optional[float] = """ if iteration == 0 and os.path.exists(filename): os.remove(filename) + if atoms.info.get("pdb_template"): + remark = f"Iter {iteration}" + if energy is not None: + remark += f" Energy = {energy:.10f}" + with open(filename, "a", encoding="utf-8") as f: + write_pdb_model( + f, + atoms, + atoms.info["pdb_template"], + model_index=iteration + 1, + remark=remark, + ) + return pos = to_numpy_f64(atoms.get_positions()) symbols = atoms.get_chemical_symbols() with open(filename, "a") as f: @@ -342,8 +359,9 @@ def run(self): p = self.params base, _ = os.path.splitext(self.output) - traj_file = base + "_dimer_traj.xyz" - ts_file = base + "_dimer_ts.xyz" + ext = ".pdb" if self.atoms.info.get("pdb_template") else ".xyz" + traj_file = base + "_dimer_traj" + ext + ts_file = base + "_dimer_ts" + ext kcal_per_Eh = 627.509 # ------------------ init direction & step size ------------------ @@ -517,4 +535,3 @@ def rotate_minimize_kappa(n_vec: np.ndarray): f"Wrote TS guess to: {ts_file}\n" ], self.output) - diff --git a/maple/function/dispatcher/ts/algorithm/dmf.py b/maple/function/dispatcher/ts/algorithm/dmf.py new file mode 100644 index 00000000..85d58417 --- /dev/null +++ b/maple/function/dispatcher/ts/algorithm/dmf.py @@ -0,0 +1,2767 @@ +# -*- coding: utf-8 -*- +""" +Direct MaxFlux (DMF) transition-state search + +Double-ended TS search based on the direct MaxFlux method: + + minimise Itilde[x] = (1/beta) * log( integral_0^1 |xdot| * exp(beta*E) dt ) + +With a large (but finite) beta, the highest-energy point of the optimised path +approaches the transition state. Unlike NEB/String, this is a genuine +variational problem; unlike the gradient-norm method, its objective contains +only the potential energy (no energy derivatives), so each optimisation step +needs only first-order forces. +""" + +import os +import threading +from abc import ABC, abstractmethod +from dataclasses import dataclass +from functools import cached_property +from typing import Any, List, Optional + +import cyipopt +import numpy as np +from ase import Atoms +from ase.calculators.calculator import Calculator, PropertyNotImplementedError +from ase.calculators.mixing import SumCalculator +from ase.data import covalent_radii +from ase.data.vdw_alvarez import vdw_radii +from numpy.polynomial import polynomial as P +from scipy.interpolate import BSpline, interp1d +from scipy.spatial.transform import Rotation + +from ...jobABC import JobABC +from maple.function.utility import Molecules +from maple.function.read.filereader.pdb_reader import write_pdb_trajectory + +# ============================================================================= +# ------------------------------ Utilities ------------------------------------ +# ============================================================================= + +EV2HARTREE = 1.0 / 27.211386245988 +EV_PER_HARTREE = 27.211386245988 +KCAL_PER_EH = 627.509474 + + +def _load_torch_backend(): + try: + from . import _dmf_torch_backend + except ImportError as exc: + raise ImportError( + "The Direct MaxFlux torch backend needs PyTorch and the vendored " + "DMF torch backend. Install PyTorch in the MAPLE environment or use " + "backend='numpy'." + ) from exc + return _dmf_torch_backend + + +def _to_f64(x) -> np.ndarray: + """Convert input to a float64 numpy array.""" + return np.asarray(x, dtype=np.float64) + + +def _atoms_to_xyz(atoms: Atoms) -> str: + """Single-frame XYZ body (symbols + coordinates) as a string.""" + lines = [] + for s, (x, y, z) in zip(atoms.get_chemical_symbols(), atoms.get_positions()): + lines.append(f"{s:<2} {x:14.6f} {y:14.6f} {z:14.6f}") + return "\n".join(lines) + "\n" + + +def _write_xyz(filename: str, images: List[Atoms], energies: Optional[List[float]] = None): + """Write a multi-frame XYZ trajectory; energies (if given) go in the comment line.""" + if images and images[0].info.get("pdb_template"): + write_pdb_trajectory(filename, images, energies=energies) + return + with open(filename, "w") as f: + for i, at in enumerate(images): + pos = _to_f64(at.get_positions()) + symbols = at.get_chemical_symbols() + f.write(f"{len(symbols)}\n") + if energies is not None: + f.write(f"Image {i} Energy = {energies[i]:.8f}\n") + else: + f.write(f"Image {i}\n") + for s, (x, y, z) in zip(symbols, pos): + f.write(f"{s:2s} {x: .10f} {y: .10f} {z: .10f}\n") + + +def _load_array_param(value: Any, name: str, allow_txt: bool = True) -> Optional[np.ndarray]: + """Parse an optional ndarray parameter from API values or a lightweight file/string form.""" + if value is None: + return None + if isinstance(value, np.ndarray): + return value.astype(np.float64, copy=False) + if isinstance(value, (list, tuple)): + return np.asarray(value, dtype=np.float64) + if isinstance(value, str): + text = value.strip() + lower = text.lower() + if lower.endswith(".npy"): + return np.load(text).astype(np.float64, copy=False) + if lower.endswith(".txt"): + if not allow_txt: + raise ValueError(f"DMF {name}: file input only supports .npy.") + return np.loadtxt(text, dtype=np.float64) + if "," in text: + arr = np.fromstring(text, sep=",", dtype=np.float64) + if arr.size == 0: + raise ValueError(f"DMF {name}: could not parse comma-separated values.") + return arr + raise ValueError( + f"DMF {name}: expected a numpy array/list, comma-separated string, " + f"or {' .npy/.txt file' if allow_txt else ' .npy file'}." + ) + + +def _validate_t_eval(t_eval: Optional[np.ndarray], nmove: int) -> Optional[np.ndarray]: + if t_eval is None: + return None + t_eval = np.asarray(t_eval, dtype=np.float64) + expected = int(nmove) + 2 + if t_eval.ndim != 1: + raise ValueError("DMF t_eval must be a 1D array.") + if t_eval.size != expected: + raise ValueError(f"DMF t_eval must have length nmove + 2 ({expected}), got {t_eval.size}.") + if not np.all(np.diff(t_eval) > 0.0): + raise ValueError("DMF t_eval must be strictly increasing.") + if not (np.isclose(t_eval[0], 0.0) and np.isclose(t_eval[-1], 1.0)): + raise ValueError("DMF t_eval endpoints must be 0.0 and 1.0.") + return t_eval + + +def _validate_w_eval(w_eval: Optional[np.ndarray], n_eval: int) -> Optional[np.ndarray]: + if w_eval is None: + return None + w_eval = np.asarray(w_eval, dtype=np.float64) + if w_eval.ndim != 1: + raise ValueError("DMF w_eval must be a 1D array.") + if w_eval.size != n_eval: + raise ValueError(f"DMF w_eval must have length {n_eval}, got {w_eval.size}.") + return w_eval + + +# ============================================================================= +# -------------------------- Initial Path / FB-ENM ----------------------------- +# ============================================================================= + +class FB_ENM(Calculator): + """Flat-bottom elastic network model calculator used for DMF initial paths.""" + + implemented_properties = ["energy", "forces"] + + def __init__(self, d_min, d_max, delta_min=None, delta_max=None, delta_scale=0.2): + Calculator.__init__(self) + ident = np.identity(len(d_min), dtype=bool) + self.d_min = np.asarray(d_min, dtype=np.float64).copy() + self.d_max = np.asarray(d_max, dtype=np.float64).copy() + if delta_min is not None: + self.delta_min = np.asarray(delta_min, dtype=np.float64).copy() + else: + self.delta_min = delta_scale * self.d_min + if delta_max is not None: + self.delta_max = np.asarray(delta_max, dtype=np.float64).copy() + else: + self.delta_max = delta_scale * self.d_max + self.d_min[ident] = 0.0 + self.d_max[ident] = 0.0 + self.delta_min[ident] = 1.0 + self.delta_max[ident] = 1.0 + + def copy(self): + return FB_ENM( + self.d_min, + self.d_max, + delta_min=self.delta_min, + delta_max=self.delta_max, + ) + + def calculate(self, atoms, properties, system_changes): + Calculator.calculate(self, atoms, properties, system_changes) + r = atoms.get_positions() + dr = r[:, np.newaxis, :] - r + d = np.sqrt(np.einsum("ijk,ijk->ij", dr, dr)) + dwI = d + np.identity(len(d)) + + d_rep = np.fmin(0.0, d - self.d_min) + d_att = np.fmax(0.0, d - self.d_max) + e_rep = d_rep**2 / self.delta_min**2 + e_att = d_att**2 / self.delta_max**2 + f0 = e_rep + e_att + f1 = 2.0 * (d_rep / self.delta_min**2 + d_att / self.delta_max**2) + grad_en = np.einsum("ij,ijk->ik", f1 / dwI, dr) + + self.results = { + "energy": 0.5 * f0.sum(), + "forces": -grad_en, + "emat_rep": e_rep, + "emat_att": e_att, + } + + +class FB_ENM_Bonds(FB_ENM): + """Bond-aware FB-ENM calculator following the PyDMF implementation.""" + + implemented_properties = ["energy", "forces"] + + def __init__( + self, + images, + addA=None, + delA=None, + delta_scale=0.2, + bond_scale=1.25, + fix_planes=True, + d_min_overwrite=None, + d_max_overwrite=None, + A_overwrite=None, + ): + cov_radii = covalent_radii[images[0].arrays["numbers"]] + r_cov = cov_radii + cov_radii[:, None] + v_radii = vdw_radii[images[0].arrays["numbers"]] + r_vdw = v_radii + v_radii[:, None] + + nimages = len(images) + natoms = len(images[0]) + d_mins = np.zeros([nimages, natoms, natoms]) + d_maxs = np.zeros([nimages, natoms, natoms]) + + if fix_planes: + addA_p = np.zeros([natoms, natoms], dtype=bool) + planes = _get_planes(images, bond_scale=bond_scale) + for p in planes: + addA_p[np.ix_(p, p)] = True + + for i, image in enumerate(images): + d = image.get_all_distances() + A = (d / r_cov) < bond_scale + A = A @ A + if fix_planes: + A = A | addA_p + if addA is not None: + A = A | addA + if delA is not None: + A = A & (~delA) + + d_mins[i] = np.where(A, d, np.fmin(d, r_vdw)) + d_maxs[i] = np.where(A, d, 2.0 * np.max(d)) + + d_min = np.min(d_mins, axis=0) + if d_min_overwrite is not None: + d_min[A_overwrite] = d_min_overwrite[A_overwrite] + + d_max = np.max(d_maxs, axis=0) + if d_max_overwrite is not None: + d_max[A_overwrite] = d_max_overwrite[A_overwrite] + + super().__init__(d_min, d_max, delta_scale=delta_scale) + + +class CFB_ENM(Calculator): + """Correlated flat-bottom ENM calculator for coordinated bond changes.""" + + implemented_properties = ["energy", "forces"] + + def __init__( + self, + images, + d_bond=None, + bond_scale=1.25, + d_corr0=None, + corr0_scale=1.10, + d_corr1=None, + corr1_scale=1.50, + d_corr2=None, + corr2_scale=1.60, + eps=0.05, + quartets=None, + pivotal=True, + single=True, + remove_fourmembered=True, + ): + Calculator.__init__(self) + nimages = len(images) + natoms = len(images[0]) + cov_radii = covalent_radii[images[0].arrays["numbers"]] + r_cov = cov_radii + cov_radii[:, None] + + if d_bond is None or quartets is None: + Js = [] + for image in images: + d = image.get_all_distances() + J = (d / r_cov) < bond_scale + np.fill_diagonal(J, False) + Js.append(J) + + if d_bond is not None: + self.d_bond = np.asarray(d_bond, dtype=np.float64).copy() + else: + d_bonds = np.zeros([nimages, natoms, natoms]) + for i, (image, J) in enumerate(zip(images, Js)): + d = image.get_all_distances() + d_bonds[i] = np.where(J, d, 0.0) + self.d_bond = np.max(d_bonds, axis=0) + + if quartets is not None: + self.quartets = quartets + else: + J_only_r = Js[0] & (~Js[-1]) + J_only_p = Js[-1] & (~Js[0]) + J_both = Js[0] & Js[-1] + self.quartets = self._get_quartets( + J_only_r, + J_only_p, + J_both, + pivotal=pivotal, + single=single, + remove_fourmembered=remove_fourmembered, + ) + + self.d_corr0 = np.asarray(d_corr0, dtype=np.float64).copy() if d_corr0 is not None else corr0_scale * self.d_bond + self.d_corr1 = np.asarray(d_corr1, dtype=np.float64).copy() if d_corr1 is not None else corr1_scale * self.d_bond + self.d_corr2 = np.asarray(d_corr2, dtype=np.float64).copy() if d_corr2 is not None else corr2_scale * self.d_bond + self.eps = eps + + ident = np.identity(natoms, dtype=bool) + self.d_bond[ident] = 0.0 + self.d_corr0[ident] = 0.0 + self.d_corr1[ident] = 0.0 + self.d_corr2[ident] = 0.0 + + def copy(self, images): + return type(self)( + images, + d_bond=self.d_bond, + d_corr0=self.d_corr0, + d_corr1=self.d_corr1, + d_corr2=self.d_corr2, + eps=self.eps, + quartets=self.quartets, + ) + + def _get_quartets(self, J_only_r, J_only_p, J_both, pivotal=True, single=True, remove_fourmembered=True): + J2 = J_both @ J_both + if pivotal: + quartets = [] + if single: + pivots = np.where((np.sum(J_only_r, axis=1) == 1) & (np.sum(J_only_p, axis=1) == 1))[0] + else: + pivots = np.where(np.any(J_only_r, axis=1) & np.any(J_only_p, axis=1))[0] + for i in pivots: + only_r = np.where(J_only_r[i])[0] + only_p = np.where(J_only_p[i])[0] + for j in only_r: + for k in only_p: + if not (remove_fourmembered and J2[j, k]): + quartets.append(list(map(int, [i, j, i, k]))) + else: + pairs_only_r = [] + pairs_only_p = [] + for i in range(len(J_only_r)): + for j in range(i): + if J_only_r[i, j]: + pairs_only_r.append([i, j]) + if J_only_p[i, j]: + pairs_only_p.append([i, j]) + + quartets = [] + for pr in pairs_only_r: + for pp in pairs_only_p: + q = pr + pp + if remove_fourmembered: + uniq_idxs = [q[i] for i in range(4) if q.count(q[i]) == 1] + if len(uniq_idxs) == 4: + is_fourmembered = ( + (J_both[q[0], q[2]] and J_both[q[1], q[3]]) + or (J_both[q[0], q[3]] and J_both[q[1], q[2]]) + ) + else: + is_fourmembered = J2[uniq_idxs[0], uniq_idxs[1]] + if is_fourmembered: + continue + quartets.append(q) + return quartets + + def calculate(self, atoms, properties, system_changes): + Calculator.calculate(self, atoms, properties, system_changes) + r = atoms.get_positions() + dr = r[:, np.newaxis, :] - r + d = np.sqrt(np.einsum("ijk,ijk->ij", dr, dr)) + + energy = 0.0 + forces = np.zeros([len(atoms), 3]) + d_d0 = d - self.d_corr0 + d1_d0 = self.d_corr1 - self.d_corr0 + d2_d0 = self.d_corr2 - self.d_corr0 + + for t in self.quartets: + pp = ( + d_d0[t[0], t[1]] * d_d0[t[2], t[3]] + - d1_d0[t[0], t[1]] * d1_d0[t[2], t[3]] + ) + if d_d0[t[0], t[1]] > 0.0 and d_d0[t[2], t[3]] > 0.0 and pp > 0.0: + v1 = d_d0[t[2], t[3]] / d[t[0], t[1]] * (r[t[0]] - r[t[1]]) + v2 = d_d0[t[0], t[1]] / d[t[2], t[3]] * (r[t[2]] - r[t[3]]) + dnm = ( + d2_d0[t[0], t[1]] * d2_d0[t[2], t[3]] + - d1_d0[t[0], t[1]] * d1_d0[t[2], t[3]] + ) + pp /= dnm + v1 /= dnm + v2 /= dnm + sqrt_pp2 = np.sqrt(pp**2 + self.eps**2) + alpha = pp / sqrt_pp2 + energy += sqrt_pp2 - self.eps + forces[t[0]] -= alpha * v1 + forces[t[1]] += alpha * v1 + forces[t[2]] -= alpha * v2 + forces[t[3]] += alpha * v2 + + self.results = {"energy": energy, "forces": forces} + + +def _get_planes(images, bond_scale=1.25, tol_rmsd=0.05, tol_ang=10.0): + def rmsd(pos, c4): + x = pos[c4] + cent = np.mean(x, axis=0) + _, _, vh = np.linalg.svd(x - cent) + v = vh[-1, :] + d = np.dot(x - cent, v) + return np.sqrt(np.mean(d**2)) + + def is_not_linear(atoms, c4): + ang0 = atoms.get_angle(*c4[0:3]) + ang1 = atoms.get_angle(*c4[1:4]) + return 180.0 - ang0 > tol_ang and 180.0 - ang1 > tol_ang + + def is_cis(atoms, c4): + dh = atoms.get_dihedral(*c4) + return np.cos(np.pi / 180 * dh) >= 0.0 + + def is_trans(atoms, c4): + dh = atoms.get_dihedral(*c4) + return np.cos(np.pi / 180 * dh) < 0.0 + + def is_connected(nghs, c4): + ret = c4[0] in nghs[c4[1]] + ret = ret and c4[1] in nghs[c4[2]] + ret = ret and c4[2] in nghs[c4[3]] + return ret + + def is_connected_center(nghs, c4): + ret = c4[0] in nghs[c4[1]] + ret = ret and c4[0] in nghs[c4[2]] + ret = ret and c4[0] in nghs[c4[3]] + return ret + + for iimg, atoms in enumerate(images): + pos = atoms.get_positions() + cov_radii = covalent_radii[atoms.arrays["numbers"]] + r_cov = cov_radii + cov_radii[:, None] + d = atoms.get_all_distances() + A = (d / r_cov) < bond_scale + np.fill_diagonal(A, False) + nghs = [np.where(l)[0] for l in A] + + if iimg == 0: + path = [] + c4s = [] + + def next_atom(i): + if i not in path: + path.append(i) + if len(path) == 4: + if path[0] < path[3]: + c4s.append(list(path)) + else: + for j in nghs[i]: + next_atom(j) + path.pop() + + for i in range(len(atoms)): + next_atom(i) + + c4s_center = [] + for i0 in range(len(atoms)): + nngh = len(nghs[i0]) + if nngh >= 3: + for i1 in range(nngh): + for i2 in range(i1 + 1, nngh): + for i3 in range(i2 + 1, nngh): + c4s_center.append([i0, nghs[i0][i1], nghs[i0][i2], nghs[i0][i3]]) + + pels_cis = [ + c4 for c4 in c4s + if rmsd(pos, c4) < tol_rmsd and is_not_linear(atoms, c4) and is_cis(atoms, c4) + ] + pels_trans = [ + c4 for c4 in c4s + if rmsd(pos, c4) < tol_rmsd and is_not_linear(atoms, c4) and is_trans(atoms, c4) + ] + pels_center = [c4 for c4 in c4s_center if rmsd(pos, c4) < tol_rmsd] + else: + pels_cis = [ + c4 for c4 in pels_cis + if rmsd(pos, c4) < tol_rmsd + and is_not_linear(atoms, c4) + and is_cis(atoms, c4) + and is_connected(nghs, c4) + ] + pels_trans = [ + c4 for c4 in pels_trans + if rmsd(pos, c4) < tol_rmsd + and is_not_linear(atoms, c4) + and is_trans(atoms, c4) + and is_connected(nghs, c4) + ] + pels_center = [ + c4 for c4 in pels_center + if rmsd(pos, c4) < tol_rmsd and is_connected_center(nghs, c4) + ] + + pels = [set(pel) for pel in pels_cis + pels_trans + pels_center] + planes = [] + pels_del = [] + while len(pels) > 0: + if len(pels_del) == 0: + planes.append(pels[-1]) + pels.pop() + pels_del = [pel for pel in pels if len(planes[-1] & pel) >= 3] + pels = [pel for pel in pels if len(planes[-1] & pel) < 3] + planes[-1] = planes[-1].union(*pels_del) + return [sorted(p) for p in planes] + + +def interpolate_fbenm( + ref_images, + nmove=10, + output_file=None, + correlated=True, + sequential=True, + fbenm_only_endpoints=False, + copy_calc0=True, + fbenm_options=None, + cfbenm_options=None, + dmf_options=None, + ipopt_options=None, +): + """Generate FB-ENM/CFB-ENM B-spline coefficients for the DMF initial path.""" + fbenm_options = {} if fbenm_options is None else dict(fbenm_options) + cfbenm_options = {} if cfbenm_options is None else dict(cfbenm_options) + dmf_options = {} if dmf_options is None else dict(dmf_options) + ipopt_options = {} if ipopt_options is None else dict(ipopt_options) + + if fbenm_only_endpoints: + fbenm_images = [ref_images[0].copy(), ref_images[-1].copy()] + else: + fbenm_images = [image.copy() for image in ref_images] + + if copy_calc0: + calc_f = FB_ENM_Bonds(fbenm_images, **fbenm_options) + if correlated: + calc_c = CFB_ENM(fbenm_images, **cfbenm_options) + + def make_calc(_i): + return SumCalculator([calc_f.copy(), calc_c.copy(fbenm_images)]) + else: + + def make_calc(_i): + return calc_f.copy() + else: + if correlated: + + def make_calc(_i): + return SumCalculator([ + FB_ENM_Bonds(fbenm_images, **fbenm_options), + CFB_ENM(fbenm_images, **cfbenm_options), + ]) + else: + + def make_calc(_i): + return FB_ENM_Bonds(fbenm_images, **fbenm_options) + + mxflx = DirectMaxFlux( + ref_images, + nmove=nmove, + update_teval=False, + calc_factory=make_calc, + **dmf_options, + ) + + options = { + "tol": 0.1, + "dual_inf_tol": 0.01, + "constr_viol_tol": 0.01, + "compl_inf_tol": 0.01, + "nlp_scaling_method": "user-scaling", + "obj_scaling_factor": 0.1, + "limited_memory_initialization": "constant", + "limited_memory_init_val": 2.5, + "accept_every_trial_step": "yes", + "max_iter": 200, + } + if output_file: + options["output_file"] = output_file + options.update(ipopt_options) + mxflx.add_ipopt_options(options) + + if sequential: + b_scale = 3.0 + w_eval0 = mxflx.w_eval.copy() + for i in range((nmove + 1) // 2): + mxflx.get_forces() + ens = mxflx.energies.copy() + w_eval = w_eval0.copy() + ens[i + 2:nmove - i] = 0.0 + w_eval[i + 2:nmove - i] = 0.0 + mxflx.beta = b_scale / np.amax(ens) if np.amax(ens) > 0.0 else 1.0 + mxflx.set_w_eval(w_eval) + mxflx.solve(tol=0.1) + + b_scale = 5.0 + for _ in range(5): + mxflx.get_forces() + ens = mxflx.energies.copy() + mxflx.beta = b_scale / np.amax(ens) if np.amax(ens) > 0.0 else 1.0 + mxflx.solve(tol=0.1) + + return mxflx + + +# ============================================================================= +# ------------------------------ Parameters ------------------------------------ +# ============================================================================= + +@dataclass +class DMFParams: + backend: str = "numpy" # tensor backend: numpy or torch + beta: float = 10.0 # reciprocal temperature (1/eV) + nmove: int = 10 # movable energy-evaluation points + nsegs: int = 6 # number of B-spline segments + dspl: int = 3 # B-spline polynomial degree + update_teval: bool = False # cluster eval points toward the barrier + coefs: Optional[Any] = None # initial B-spline control points or .npy file + t_eval: Optional[Any] = None # evaluation grid: sequence, csv string, .npy, or .txt + w_eval: Optional[Any] = None # quadrature weights: sequence, csv string, .npy, or .txt + init_path: str = "fbenm" # initial path builder: fbenm or linear + fbenm_correlated: bool = True # use CFB-ENM together with FB-ENM + ipopt_out: bool = False # write native IPOPT output files + mass_weighted: bool = False # mass-weight the velocity norm |xdot| + remove_rotation_and_translation: bool = True # project out global translation/rotation + tol: str = "tight" # IPOPT dual-inf preset: tight/middle/loose or float + max_iter: int = 200 # IPOPT max iterations + refine: Optional[str] = None # optional single-ended refinement: 'prfo' | 'dimer' + + +# ============================================================================= +# ---------------------------------- DMF ---------------------------------------- +# ============================================================================= + +class DMF(JobABC): + def __init__(self, + output: str, + atoms_or_molecules, + paras: Optional[dict] = None): + super().__init__(output) + + if isinstance(atoms_or_molecules, Molecules): + self.input_images = atoms_or_molecules.multiatoms + elif isinstance(atoms_or_molecules, list): + self.input_images = atoms_or_molecules + else: + raise ValueError("DMF: please provide a Molecules object or list containing the path structures.") + + # Keep the raw params dict for optional downstream refinement (PRFO/Dimer) + self._paras = paras + + # Initialise params from paras dict + self.params = self._init_params(DMFParams, paras, ("dmf", "DMF", "ts")) + + # Safety: minimal guard + if self.params.nmove < 1: + raise ValueError("DMF: nmove must be >= 1") + if str(self.params.init_path).strip().lower() not in {"fbenm", "linear"}: + raise ValueError("DMF: init_path must be 'fbenm' or 'linear'.") + backend = str(self.params.backend).strip().lower() + if backend not in {"numpy", "torch"}: + raise ValueError("DMF: backend must be 'numpy' or 'torch'.") + self.params.backend = backend + + # --------------------------------------------------------------- params -- + @staticmethod + def _load_optional_array(value: Any, name: str, allow_txt: bool = True) -> Optional[np.ndarray]: + try: + return _load_array_param(value, name, allow_txt=allow_txt) + except Exception as exc: + raise ValueError(f"DMF {name}: {exc}") from exc + + @staticmethod + def _validate_coefs(coefs: Optional[np.ndarray], expected_shape: tuple) -> Optional[np.ndarray]: + if coefs is None: + return None + coefs = np.asarray(coefs, dtype=np.float64) + if coefs.shape != expected_shape: + raise ValueError(f"DMF coefs must have shape {expected_shape}, got {coefs.shape}.") + return coefs + + def _prepare_path_parameters(self, natoms: int): + p = self.params + expected_coefs_shape = (int(p.nsegs) + int(p.dspl), natoms, 3) + + coefs = self._load_optional_array(p.coefs, "coefs", allow_txt=False) + coefs = self._validate_coefs(coefs, expected_coefs_shape) + + t_eval = self._load_optional_array(p.t_eval, "t_eval", allow_txt=True) + t_eval = _validate_t_eval(t_eval, int(p.nmove)) + + w_eval = self._load_optional_array(p.w_eval, "w_eval", allow_txt=True) + if w_eval is not None and p.update_teval: + raise ValueError("DMF custom w_eval requires update_teval=False.") + n_eval = int(p.nmove) + 2 if t_eval is None else len(t_eval) + w_eval = _validate_w_eval(w_eval, n_eval) + + return coefs, t_eval, w_eval + + def _resolve_backend(self, base_calc): + backend = str(self.params.backend).strip().lower() + if backend == "numpy": + return None, None + torch_backend = _load_torch_backend() + return torch_backend, torch_backend.resolve_torch_device_from_calc(base_calc) + + # ------------------------------------------------------------------ run -- + def run(self): + n_input = len(self.input_images) + if n_input < 2: + raise ValueError( + f"DMF needs at least 2 structures (reactant + product), got {n_input}." + ) + + ref_images = list(self.input_images) + base_calc = ref_images[0].calc + if base_calc is None: + raise ValueError("DMF requires a calculator attached to the input structures.") + + p = self.params + base, _ = os.path.splitext(self.output) + ext = ".pdb" if ref_images[0].info.get("pdb_template") else ".xyz" + coefs, t_eval, w_eval = self._prepare_path_parameters(len(ref_images[0])) + init_path = str(p.init_path).strip().lower() + backend = str(p.backend).strip().lower() + torch_backend, backend_device = self._resolve_backend(base_calc) + dmf_class = DirectMaxFlux + fbenm_builder = interpolate_fbenm + backend_label = "numpy" + if backend == "torch": + dmf_class = torch_backend.TorchDirectMaxFlux + fbenm_builder = torch_backend.interpolate_fbenm_torch + backend_label = f"torch (device={backend_device}, dtype={torch_backend.TORCH_DTYPE_LABEL})" + + self.log_info([ + f"\n{'='*70}\n", + "Direct MaxFlux (DMF) transition-state search\n", + #"J. Chem. Theory Comput. 2024, 20, 2798-2811\n", + f"{'='*70}\n", + f"Input structures : {n_input} (2 endpoints + {max(n_input - 2, 0)} intermediate guess)\n", + f"beta : {p.beta:.4f} 1/eV\n", + f"movable points : {p.nmove} (total eval points = {p.nmove + 2})\n", + f"B-spline : nsegs={p.nsegs}, degree={p.dspl}\n", + f"backend : {backend_label}\n", + f"update_teval : {p.update_teval}\n", + f"initial path : {'coefs' if coefs is not None else init_path}\n", + f"ipopt output : {p.ipopt_out}\n", + f"mass weighted : {p.mass_weighted}\n", + f"convergence : {p.tol}\n", + ]) + + # ------------------------------- initial path ---------------------- + if coefs is None and init_path == "fbenm": + self.log_info(["\nGenerating initial DMF path with FB-ENM...\n"]) + fbenm_options = { + "nsegs": int(p.nsegs), + "dspl": int(p.dspl), + "mass_weighted": bool(p.mass_weighted), + "remove_rotation_and_translation": bool(p.remove_rotation_and_translation), + "energy_force_scale": 1.0, + } + fbenm_kwargs = {} + if backend == "torch": + fbenm_kwargs["device"] = backend_device + fbenm_result = fbenm_builder( + ref_images, + nmove=int(p.nmove), + output_file=(base + "_dmf_fbenm_ipopt.out") if p.ipopt_out else None, + correlated=bool(p.fbenm_correlated), + fbenm_only_endpoints=False, + dmf_options=fbenm_options, + ipopt_options={"max_iter": int(p.max_iter)}, + **fbenm_kwargs, + ) + coefs = self._validate_coefs( + np.asarray(fbenm_result.coefs, dtype=np.float64), + (int(p.nsegs) + int(p.dspl), len(ref_images[0]), 3), + ) + self.log_info(["FB-ENM initial path completed.\n"]) + elif coefs is None: + self.log_info(["\nUsing linear B-spline initial path.\n"]) + else: + self.log_info(["\nUsing user-provided B-spline coefficients.\n"]) + + # -------------------------- Direct MaxFlux core -------------------- + dmf_kwargs = { + "coefs": coefs, + "nsegs": int(p.nsegs), + "dspl": int(p.dspl), + "beta": float(p.beta), + "nmove": int(p.nmove), + "update_teval": bool(p.update_teval), + "mass_weighted": bool(p.mass_weighted), + "remove_rotation_and_translation": bool(p.remove_rotation_and_translation), + "energy_force_scale": EV_PER_HARTREE, + "t_eval": t_eval, + "w_eval": w_eval, + } + if backend == "torch": + dmf_kwargs["device"] = backend_device + mxflx = dmf_class(ref_images, **dmf_kwargs) + + # Share the input calculator across all evaluation-point images. + # (The engine builds its images via Atoms.copy(), which drops the calc.) + for img in mxflx.images: + img.calc = base_calc + + ipopt_options = {"max_iter": int(p.max_iter)} + if p.ipopt_out: + ipopt_options["output_file"] = base + "_dmf_ipopt.out" + mxflx.add_ipopt_options(ipopt_options) + + # Endpoint properties. MAPLE calculators expose Hartree units. + E_R = float(mxflx.images[0].get_potential_energy()) + E_P = float(mxflx.images[-1].get_potential_energy()) + self.log_info([ + "\nFixed endpoints:\n", + f" Reactant E = {E_R: .8f} Eh\n", + f" Product E = {E_P: .8f} Eh\n", + f" dE(P-R) = {(E_P - E_R) * KCAL_PER_EH: .4f} kcal/mol\n", + ]) + + # ------------------------------------------------------------- solve -- + self.log_info(["\nSolving the direct MaxFlux variational problem (IPOPT)...\n"]) + try: + x, info = mxflx.solve(tol=p.tol) + except Exception as e: + self.log_error(f"DMF optimization failed: {e}") + raise + + status_msg = info.get("status_msg", b"") + if isinstance(status_msg, bytes): + status_msg = status_msg.decode(errors="ignore") + self.log_info([ + f"\nIPOPT status : {info.get('status')} ({status_msg})\n", + f"objective : {info.get('obj_val', float('nan')): .8f} eV (internal soft-max barrier estimate)\n", + f"IPOPT log : {(base + '_dmf_ipopt.out') if p.ipopt_out else 'disabled'}\n", + ]) + + # ------------------------------------------------------ TS extraction -- + # Refresh final energies/forces, then locate the highest point of the path. + mxflx.get_forces() + e0_ev = float(mxflx.e0) + polys, tmax, emax = mxflx.interpolate_energies() + + ts_pos = mxflx.get_positions(t=np.array([tmax]))[0] + ts_atoms = mxflx.images[0].copy() + ts_atoms.set_positions(ts_pos) + ts_atoms.calc = base_calc + E_ts = float(ts_atoms.get_potential_energy()) + F_ts = _to_f64(ts_atoms.get_forces()) + maxF_ts = float(np.max(np.linalg.norm(F_ts, axis=1))) + + # Path energies are internal eV in the core; convert back to Hartree for MAPLE output. + E_path_ev = _to_f64(mxflx.energies) + e0_ev + E_path = E_path_ev * EV2HARTREE + + # --------------------------------------------------------- write out -- + path_file = base + "_dmf_mep" + ext + tmax_file = base + "_dmf_tmax" + ext + traj_file = base + "_dmf_tmax_traj" + ext + _write_xyz(path_file, list(mxflx.images), energies=list(E_path)) + _write_xyz(tmax_file, [ts_atoms], energies=[E_ts]) + if mxflx.history.images_tmax: + _write_xyz(traj_file, list(mxflx.history.images_tmax)) + + # --------------------------------------- optional TS refinement ------- + refine_result = None + if p.refine: + refine_result = self._refine_ts(ts_atoms, base_calc, base) + + # ----------------------------------------------------------- summary -- + fwd = (E_ts - E_R) * KCAL_PER_EH + rev = (E_ts - E_P) * KCAL_PER_EH + summary = [ + "\n---------------------------------------------------------------\n", + " DMF PATH SUMMARY\n", + "---------------------------------------------------------------\n", + "Energies in Eh (dE vs reactant in kcal/mol).\n\n", + "Point t_eval E(Eh) dE(kcal/mol)\n", + ] + tmax_idx = int(np.argmin(np.abs(_to_f64(mxflx.t_eval) - float(tmax)))) + for i, (t, E) in enumerate(zip(mxflx.t_eval, E_path)): + dE = (E - E_R) * KCAL_PER_EH + marker = " <= tmax / TS guess" if i == tmax_idx else "" + summary.append(f"{i:3d} {t:8.4f} {E: 13.6f} {dE: 10.3f}{marker}\n") + summary += [ + "\n---------------------------------------------------------------\n", + " DMF TMAX / TS GUESS (highest point of path)\n", + "---------------------------------------------------------------\n", + f"t_max .... {tmax: .4f}\n", + f"E(t_max) .... {E_ts: .8f} Eh\n", + f"Forward barrier (t_max - R) .... {fwd: .3f} kcal/mol\n", + f"Reverse barrier (t_max - P) .... {rev: .3f} kcal/mol\n", + f"max|F| at t_max guess .... {maxF_ts: .6f} Eh/Angstrom\n", + "\nt_max / TS guess XYZ (Angstrom):\n", + _atoms_to_xyz(ts_atoms), + ] + if refine_result is not None: + summary += [ + "\n---------------------------------------------------------------\n", + f" DMF-{refine_result['method_label']} REFINEMENT\n", + "---------------------------------------------------------------\n", + f"Energy (refined TS) .... {refine_result['energy']: .8f} Eh\n", + f"max|F| (refined TS) .... {refine_result['max_force']: .6f} Eh/Angstrom\n", + f"RMS |F| (refined TS) .... {refine_result['rms_force']: .6f} Eh/Angstrom\n", + "\n-----------------------------------------\n", + " REFINED TS STRUCTURE (ANGSTROEM)\n", + "-----------------------------------------\n", + _atoms_to_xyz(refine_result["atoms"]), + ] + self.log_info(summary) + write_info = [ + f"\nWrote DMF MEP to : {path_file}\n", + f"Wrote DMF t_max to : {tmax_file}\n", + f"Wrote t_max trajectory to : {traj_file}\n", + ] + if refine_result is not None: + write_info.append(f"Wrote refined TS structure to: {refine_result['ts_file']}\n") + self.log_info(write_info) + + # ---------------------------------------------------------- refinement -- + def _refine_ts(self, ts_atoms: Atoms, base_calc, base: str): + """ + Optionally refine the DMF TS guess to a true first-order saddle using an + existing MAPLE single-ended optimiser (PRFO or Dimer). This only *calls* + those algorithms; it does not modify them. Failures are logged and do not + invalidate the DMF result above. + """ + method = (self.params.refine or "").strip().lower() + if method not in ("prfo", "dimer"): + self.log_info([f"\nUnknown refine method '{self.params.refine}', skipping refinement.\n"]) + return + + refine_out = self.output + refine_base = base + "_dmf_refine" + ext = ".pdb" if ts_atoms.info.get("pdb_template") else ".xyz" + refine_ts = refine_base + f"_{method}_ts" + ext + method_label = method.upper() + guess = ts_atoms.copy() + guess.calc = base_calc + + self.log_info([ + "\n---------------------------------------------------------------\n", + f"Starting DMF TS refinement with {method_label} from t_max guess\n", + "---------------------------------------------------------------\n", + ]) + try: + if method == "prfo": + from .PRFO import PRFO + job = PRFO(atoms=guess, output=refine_out, paras=self._paras) + else: + from .dimer import Dimer + job = Dimer(output=refine_out, atoms_init=guess, paras=self._paras) + refined = job.run() + if refined is None: + refined = getattr(job, "atoms", None) + if refined is None: + self.log_info([f"DMF TS refinement with {method_label} finished. See {refine_out}.\n"]) + return + + if refined.calc is None: + refined.calc = base_calc + try: + E_ref = float(refined.get_potential_energy(force_consistent=True)) + except (PropertyNotImplementedError, TypeError): + E_ref = float(refined.get_potential_energy()) + F_ref = _to_f64(refined.get_forces()) + F_norm = np.linalg.norm(F_ref, axis=1) + maxF_ref = float(np.max(F_norm)) + rmsF_ref = float(np.sqrt(np.mean(F_norm**2))) + _write_xyz(refine_ts, [refined], energies=[E_ref]) + + return { + "atoms": refined, + "energy": E_ref, + "max_force": maxF_ref, + "rms_force": rmsF_ref, + "method_label": method_label, + "ts_file": refine_ts, + } + except Exception as e: + self.log_error(f"DMF TS refinement with '{method}' failed: {e}") + self.log_info([f"Refinement ({method}) failed: {e}\n"]) + + +# ============================================================================= +# ------------------------------ DMF Core Base --------------------------------- +# ============================================================================= + + +class HistoryBase(): + """ + Container storing the optimization history of the VariationalPathOpt. + + This object collects various physical and numerical quantities evaluated + along the reaction path during the optimization. At each IPOPT iteration, + the ``VariationalPathOpt.intermediate`` method appends the current values + of these quantities to the corresponding lists below. + + Attributes + ---------- + forces : list of ndarray + History of ``VariationalPathOpt.forces``. + energies : list of ndarray + History of ``VariationalPathOpt.energies``. + coefs : list of ndarray + History of ``VariationalPathOpt.coefs``. + angs : list of ndarray + History of ``VariationalPathOpt.angs``. + tmax : list of float + History of the location ``t_max`` corresponding to the maximum + interpolated energy along the path. See Ref. 1 for details. + images_tmax : list of ase.Atoms + History of the atomic structure at ``t = t_max``, providing an + approximate transition-state geometry at each iteration. + duals : list of float + History of the scaled dual infeasibility (IPOPT diagnostic). + + """ + + def __init__(self): + self.forces = [] + self.energies = [] + self.coefs = [] + self.angs = [] + self.tmax = [] + self.images_tmax = [] + self.duals = [] + + +class VariationalPathOpt(ABC, cyipopt.Problem): + r""" + Abstract base class for variational reaction–path optimization. + + This class formulates a general functional + + .. math:: + + \tilde{I}[x(t)] = K(I[x(t)]), + + where + + .. math:: + + I[x(t)] = \int_0^1 dt\, \vert \dot{x}(t) \vert \, F(x(t)). + + The functions \(K(I)\), \(F(x)\), and their derivatives are supplied + by concrete subclasses. Subclasses (e.g., ``DirectMaxFlux``) must + implement + + - ``_get_objective`` — returns \( K(I) \) + - ``_get_grad_objective`` — returns the gradient of the objective + with respect to the internal optimization variables + - ``_get_func_en`` — returns \(F(E)\) and \(dF/dE\) + + See their docstrings for details. + + Additional features include: + - construction of initial B-spline coefficients from ``ref_images`` + - optional removal of translational and rotational redundancy + - parallel energy/force evaluation using Python threads + + + Parameters + ---------- + + ref_images : list of ase.Atoms + List of atomic structures representing an initial guess for the path. + If ``coefs`` is **not** provided, a piecewise linear interpolation + through ``ref_images`` is constructed, and B-spline coefficients are + obtained by fitting this interpolated path. + If ``coefs`` **is** provided, no interpolation is performed: + ``ref_images[0]`` is used only to extract atomic numbers, masses, + cell, and PBC settings. + + coefs : ndarray of shape ``(nbasis, natoms, 3)``, optional + Initial B-spline coefficients. If provided, interpolation from + ``ref_images`` is skipped and these coefficients define the initial + path. Default: None. + + nsegs : int, optional + Number of B-spline segments. The number of basis functions per + Cartesian degree of freedom is ``nbasis = nsegs + dspl``. + See Ref. 1 for details. Default: 4. + + dspl : int, optional + Polynomial degree of the B-spline basis. Default: 3. + + remove_rotation_and_translation : bool, optional + If True, remove global translational and rotational motion using + nonlinear constraints. Default: True. + + mass_weighted : bool, optional + If True, the velocity norm \( \vert \dot{x}(t) \vert \) uses mass-weighted + coordinates. Default: False. + + calc_factory : callable, optional + Factory function returning a calculator for image index ``i``. + If provided, ``calc_factory(i)`` is assigned to ``images[i].calc``. + Default: None. + + parallel : bool, optional + Evaluate energies and forces in parallel using Python threads. + Default: False. + + t_eval : ndarray, optional + Energy evaluation points in \( t \in [0,1] \). + If omitted, an even distribution + np.linspace(0.0,1.0,2*nsegs+1) is generated. + + w_eval : ndarray of shape ``(len(t_eval),)``, optional + Quadrature weights for evaluating the integral + + .. math:: + + I[x] \approx \sum_i w_i\, \vert \dot{x}(t) \vert \, e^{\beta E(x(t_i))}. + + If omitted, trapezoidal weights are used. + + n_vel : int, optional + Number of discretized velocity constraints. + Default: ``4 * nsegs``. + + n_trans : int, optional + Number of translational constraints. + Default: ``2 * nsegs``. + + n_rot : int, optional + Number of rotational constraints. + Default: ``2 * nsegs``. + + eps_vel : float, optional + Tolerance for velocity constraints. Default: 0.01. + + eps_rot : float, optional + Tolerance for rotational constraints. Default: 0.01. + + + Attributes + ---------- + + # ---- Path representation ---- + + images : list of ase.Atoms + Atomic structures at ``t_eval``. + The length of this list is ``len(t_eval)`` (including both endpoints). + + coefs : ndarray of shape ``(nbasis, natoms, 3)`` + Current B-spline coefficients defining the variational path. + + angs : ndarray of shape ``(3,)`` + Euler angles used when removing rotational redundancy. + + # ---- Energies and forces ---- + + energies : ndarray of shape ``(len(t_eval),)`` + Energies evaluated at ``t_eval``. + + forces : ndarray of shape ``(len(t_eval), natoms, 3)`` + Forces evaluated at ``t_eval``. + + e0 : float + Minimum endpoint energy. + + # ---- Evaluation grid ---- + + t_eval : ndarray + Energy evaluation points along the path. + + w_eval : ndarray of shape ``(len(t_eval),)`` + Quadrature weights associated with ``t_eval``. + + # ---- Constraint configuration ---- + + n_vel : int + Number of velocity constraints. + + n_trans : int + Number of translational constraints. + + n_rot : int + Number of rotational constraints. + + eps_vel : float + Tolerance for velocity constraints. + + eps_rot : float + Tolerance for rotational constraints. + + remove_rotation_and_translation : bool + Whether translational/rotational redundancy is removed. + + # ---- B-spline representation ---- + + nsegs : int + Number of B-spline segments. + + dspl : int + Degree of the B-spline basis. + + nbasis : int + Number of B-spline basis functions per Cartesian degree of freedom. + ``nbasis = nsegs + dspl``. + + # ---- Optimization ---- + + ipopt_options : dict + IPOPT options used for the optimization. + + history : HistoryBase + Container storing iteration-by-iteration quantities. + + """ + + def __init__(self, + ref_images, + coefs=None, nsegs=4,dspl=3, + remove_rotation_and_translation=True, + mass_weighted=False, + calc_factory=None, + energy_force_scale=1.0, + parallel=False, + t_eval=None,w_eval=None, + n_vel=None,n_trans=None,n_rot=None, + eps_vel=0.01,eps_rot=0.01, + ): + + #Prallel calculation + self.parallel = parallel + self.energy_force_scale = float(energy_force_scale) + + #Initialize images + if t_eval is None: + self._nimages = 2*nsegs+1 + else: + t_eval = np.asarray(t_eval, dtype=np.float64) + if t_eval.ndim != 1: + raise ValueError("DMF t_eval must be a 1D array.") + self._nimages = len(t_eval) + + self.images=[] + for _ in range(self._nimages): + self.images.append(ref_images[0].copy()) + + #calc_factory + self.calc_factory = calc_factory + + if self.calc_factory is not None: + for i, image in enumerate(self.images): + image.calc = self.calc_factory(i) + + #Atoms + self.natoms = len(ref_images[0]) + if mass_weighted: + self._masses = ref_images[0].get_masses() + else: + self._masses = np.ones(self.natoms) + self._mass_fracs = self._masses/np.sum(self._masses) + + #Constraints + self.remove_rotation_and_translation \ + = remove_rotation_and_translation + self.eps_vel = eps_vel + self.eps_rot = eps_rot + + #B-spline basis functions + self.nsegs = nsegs + self.dspl = dspl + self.nbasis = nsegs + dspl + _t_knot = np.concatenate([ + np.zeros(dspl), + np.linspace(0.0,1.0,nsegs+1), + np.ones(dspl)]) + self._t_knot = _t_knot + basis = [ + BSpline(_t_knot, np.identity(self.nbasis)[i], dspl) + for i in range(self.nbasis)] + d1basis = [b.derivative(nu=1) for b in basis] + d2basis = [b.derivative(nu=2) for b in basis] + self._basis = [basis,d1basis,d2basis] + + + #t-sequences + if t_eval is None: + self.set_t_eval(np.linspace(0.0,1.0,2*nsegs+1)) + else: + self.set_t_eval(t_eval) + + self.set_w_eval(w_eval) + + if n_vel is None: + self.n_vel = 4*nsegs + else: + self.n_vel = n_vel + self.t_vel = np.linspace(0.0,1.0,self.n_vel+1) + + if n_trans is None: + self.n_trans = 2*nsegs + else: + self.n_trans = n_trans + self.t_trans = np.linspace(0.0,1.0,self.n_trans+1)[1:-1] + + if n_rot is None: + self.n_rot = 2*nsegs + else: + self.n_rot = n_rot + self.t_rot = np.linspace(0.0,1.0,self.n_rot+1) + + #Basis values: [derivative order, basis, t] + self._P_eval = self._get_basis_values(self.t_eval) + self._P_vel = self._get_basis_values(self.t_vel) + self._P_trans = self._get_basis_values(self.t_trans) + self._P_rot = self._get_basis_values(self.t_rot) + + #Coefficients: [basis, atoms, xyz] + self.coefs = np.empty([self.nbasis, self.natoms, 3]) + self.angs = np.zeros(3) + if coefs is not None: + coefs = np.asarray(coefs, dtype=np.float64) + expected = (self.nbasis, self.natoms, 3) + if coefs.shape != expected: + raise ValueError(f"DMF coefs must have shape {expected}, got {coefs.shape}.") + self.coefs = coefs + else: + self.coefs = self._get_coefs_from_ref_images(ref_images) + self._coefs0 = self.coefs.copy() + + self.set_positions() + + + #Jacobian of the translation constraints + self._jac_trans = np.einsum( + 'a,bi,st->isbat',self._mass_fracs, + self._P_trans[0],np.identity(3)) + + self.forces = None + self.energies = None + + self.history = HistoryBase() + + #initialize cyipopt.Problem + nvar = (self.nbasis-2)*3*self.natoms + if self.remove_rotation_and_translation: + nvar += 3 + + self.var_scales = 1.0 + + m_vel = self.t_vel.size-1 + cl = np.full(m_vel,1.0-self.eps_vel) + cu = np.full(m_vel,1.0+self.eps_vel) + + if self.remove_rotation_and_translation: + cl_trans=np.zeros(3*self.t_trans.size) + cu_trans=np.zeros(3*self.t_trans.size) + m_rot = 3*(self.t_rot.size-1) + cl_rot=np.full(m_rot,-self.eps_rot) + cu_rot=np.full(m_rot, self.eps_rot) + + cl = np.hstack([cl,cl_trans,cl_rot]) + cu = np.hstack([cu,cu_trans,cu_rot]) + + lb = np.full(nvar,-2.0e19) + ub = np.full(nvar, 2.0e19) + + cyipopt.Problem.__init__(self, + n=nvar, m=len(cl), + lb=lb, ub=ub, + cl=cl, cu=cu,) + + #set ipopt options + defaults ={ + 'tol': 1.0, + 'dual_inf_tol': 0.04, + 'constr_viol_tol': 0.01, + 'compl_inf_tol': 0.01, + 'nlp_scaling_method':'user-scaling', + 'obj_scaling_factor':0.1, + 'limited_memory_initialization':'constant', + 'limited_memory_init_val':2.5, + 'accept_every_trial_step':'yes', + } + + self.ipopt_options = dict() + self.add_ipopt_options(defaults) + + + def _get_basis_values(self,t_seq): + return np.array([[[ + b(t) for t in t_seq] + for b in self._basis[nu]] + for nu in range(3)]) + + def set_t_eval(self,t_eval): + """ + Set the energy evaluation points ``t_eval``. + + This also updates the cached B-spline basis values used for evaluating + positions and derivatives. + + Parameters + ---------- + t_eval : ndarray + 1D array of parameter values in the interval ``[0, 1]``. + Its length must match the length of the initial ``t_eval`` used + at initialization, because the number of images is fixed. + + """ + self.t_eval = t_eval + self._P_eval = self._get_basis_values(self.t_eval) + + def set_w_eval(self, w_eval=None): + """ + Set the quadrature weights ``w_eval`` used in the action integral. + + If ``w_eval`` is not provided, trapezoidal weights are generated from + the current values of ``t_eval``. The number of weights must + match the number of energy evaluation points, which is fixed after + initialization. + + Parameters + ---------- + w_eval : ndarray, optional + 1D array of quadrature weights corresponding to ``t_eval``. + Its length must match that of ``t_eval``. If omitted, + trapezoidal-rule weights are constructed automatically. + + """ + if w_eval is not None: + w_eval = np.asarray(w_eval, dtype=np.float64) + if w_eval.ndim != 1: + raise ValueError("DMF w_eval must be a 1D array.") + if w_eval.size != self.t_eval.size: + raise ValueError(f"DMF w_eval must have length {self.t_eval.size}, got {w_eval.size}.") + self.w_eval = w_eval + else: + w = np.zeros_like(self.t_eval) + w[0] = 0.5*(self.t_eval[1]-self.t_eval[0]) + w[-1] = 0.5*(self.t_eval[-1]-self.t_eval[-2]) + w[1:-1] = 0.5*(self.t_eval[2:]-self.t_eval[:-2]) + self.w_eval = w + + def _get_coefs_from_ref_images(self,ref_images): + ref_images_copy = [image.copy() for image in ref_images] + #Translate and rotate ref_images + if self.remove_rotation_and_translation: + prev_image = None + for image in ref_images_copy: + pos = image.get_positions() + image.translate(-self._mass_fracs@pos) + if prev_image is not None: + pos = image.get_positions() + prev_pos = prev_image.get_positions() + r = Rotation.align_vectors( + prev_pos,pos,weights=self._masses)[0] + image.set_positions(r.apply(pos)) + prev_image = image + + nimages = len(ref_images_copy) + pos_ref = np.empty([nimages, self.natoms, 3]) + t_ref = np.zeros(nimages) + for i,image in enumerate(ref_images_copy): + pos_ref[i] = image.get_positions() + diff = pos_ref[1:] - pos_ref[:-1] + l = np.sqrt( + (self._masses[None,:,None]*diff**2).sum(axis=(1,2))) + t_ref[1:] = np.cumsum(l)/np.sum(l) + + f = interp1d(t_ref,pos_ref,axis=0) + t_ref_interp = np.linspace(0.0,1.0,4*self.nsegs+1)[1:-1] + pos_ref_interp = f(t_ref_interp) + P_ref_interp0 = self._get_basis_values(t_ref_interp)[0] + + #Solving least-square equations + A = np.matmul(P_ref_interp0[1:-1],P_ref_interp0[1:-1].T) + x = pos_ref_interp\ + - np.tensordot(P_ref_interp0[0],pos_ref[0],axes=0)\ + - np.tensordot(P_ref_interp0[-1],pos_ref[-1],axes=0) + y = np.tensordot(P_ref_interp0[1:-1],x,axes=1).reshape(-1,3*self.natoms) + + coefs = np.empty([self.nbasis, self.natoms, 3]) + coefs[0] = pos_ref[0] + coefs[-1] = pos_ref[-1] + coefs[1:-1] = np.linalg.solve(A,y).reshape(-1,self.natoms,3) + + return coefs + + def get_positions(self,t=None,P=None,nu=0): + """ + Evaluate the positions (or their derivatives) along the path. + + Normally, users provide only ``t``; however, advanced users may supply + precomputed basis values ``P`` (from ``_get_basis_values()``) to avoid + repeated evaluations. + + If both ``t`` and ``P`` are provided, ``P`` takes priority. + + Parameters + ---------- + t : ndarray, optional + 1D array of parameter values in ``[0, 1]`` at which positions (or + derivatives) are evaluated. If omitted, ``t_eval`` is used. + + P : ndarray, optional + Precomputed B-spline basis values from ``_get_basis_values()``. + Default: None. + + nu : int, optional + Derivative order with respect to ``t`` (0, 1, or 2). Default: 0. + + Returns + ------- + ndarray + Array of shape ``(len(t), natoms, 3)`` containing the positions + (``nu = 0``) or the ``nu``-th derivatives of the path. + + """ + if t is None: + t_temp = self.t_eval + else: + t_temp = t + if P is None: + P_temp = self._get_basis_values(t_temp) + else: + P_temp = P + return np.tensordot(P_temp[nu].T,self.coefs,1) + + def set_coefs_angs(self,coefs=None,angs=None): + r""" + Update the B-spline coefficients and/or rotation angles. + + This method updates ``coefs`` and ``angs`` if the + corresponding arguments are provided. After updating the angles, + the final B-spline control point (``coefs[-1]``) is recomputed as + + .. math:: + + \mathrm{coefs}[-1] = \mathrm{coefs}_0[-1] \, R_x R_y R_z, + + where ``R_x, R_y, R_z`` are the rotation matrices generated from + ``self.angs``. This ensures that the endpoint geometry is kept + consistent under rotational constraints. + + Parameters + ---------- + coefs : ndarray of shape (nbasis, natoms, 3), optional + New B-spline coefficients. + If omitted, the current coefficients are preserved. + + angs : ndarray of shape (3,), optional + Rotation angles used to the final endpoint alignment. + If omitted, the current angles are preserved. + + """ + if coefs is not None: + self.coefs=coefs + if angs is not None: + self.angs = angs + R=self._get_rot_mats() + self.coefs[-1]=self._coefs0[-1]@R[0]@R[1]@R[2] + + def _get_rot_mats(self): + R=np.zeros([3,3,3]) + for i in range(3): + j=(i+1)%3 + k=(i+2)%3 + R[i,i,i]= 1.0 + R[i,j,j]= np.cos(self.angs[i]) + R[i,j,k]=-np.sin(self.angs[i]) + R[i,k,j]= np.sin(self.angs[i]) + R[i,k,k]= np.cos(self.angs[i]) + return R + + def set_positions(self, coefs=None, angs=None): + """ + Update the positions of all images along the path. + + This method first updates the B-spline coefficients and/or rotation + angles by calling :meth:`set_coefs_angs`. It then recomputes the + atomic positions along the path using :meth:`get_positions`, and + writes these positions into the existing ``self.images`` objects. + + Note that this method does **not** change the number of images; + it only updates their positions according to the current path + parameters. + + Parameters + ---------- + coefs : ndarray of shape (nbasis, natoms, 3), optional + New B-spline coefficients. If omitted, the existing coefficients + are preserved. + + angs : ndarray of shape (3,), optional + Rotation angles used for endpoint alignment. If omitted, + the existing angles are preserved. + + """ + self.set_coefs_angs(coefs, angs) + pos = self.get_positions() + for i in range(self.t_eval.size): + self.images[i].set_positions(pos[i]) + + def _get_consts_trans(self): + pos = self.get_positions(P=self._P_trans) + return self._mass_fracs@pos + + def _get_jac_trans(self): + return self._jac_trans + + def _get_consts_rot(self): + pos = self.get_positions(P=self._P_rot) + return self._mass_fracs@np.cross(pos[:-1],pos[1:]) + + def _get_jac_rot(self): + pos = self.get_positions(P=self._P_rot) + y = np.cross(np.identity(3),pos[...,None,:]) + jac_rot = \ + np.einsum( + 'a,bi,iats->isbat', + self._mass_fracs, + self._P_rot[0,:,:-1], + y[1:]) \ + - np.einsum( + 'a,bi,iats->isbat', + self._mass_fracs, + self._P_rot[0,:,1:], + y[:-1]) + return jac_rot + + def _get_consts_vel(self): + pos = self.get_positions(P=self._P_vel) + diffs = pos[1:]-pos[:-1] + d2s = (self._masses[None,:,None]*diffs**2).sum(axis=(1,2)) + return d2s/np.average(d2s) + + def _get_jac_vel(self): + pos = self.get_positions(P=self._P_vel) + diffs = pos[1:]-pos[:-1] + d2s = (self._masses[None,:,None]*diffs**2).sum(axis=(1,2)) + diff_P = self._P_vel[0,:,1:]-self._P_vel[0,:,:-1] + jac_d2s = 2.0*np.einsum( + 'a,bi,ias->ibas', + self._masses,diff_P,diffs) + ave_d2s = np.average(d2s) + return jac_d2s/ave_d2s \ + - np.tensordot(d2s,np.average(jac_d2s,axis=0),0)/(ave_d2s)**2 + + def _get_jac_fin_rot(self): + R=self._get_rot_mats() + + dR=np.zeros([3,3,3]) + for i in range(3): + j=(i+1)%3 + k=(i+2)%3 + dR[i,j,j]=-np.sin(self.angs[i]) + dR[i,j,k]=-np.cos(self.angs[i]) + dR[i,k,j]= np.cos(self.angs[i]) + dR[i,k,k]=-np.sin(self.angs[i]) + + jac_rot = np.empty([self.natoms,3,3]) + jac_rot[...,0] = self._coefs0[-1]@dR[0]@R[1]@R[2] + jac_rot[...,1] = self._coefs0[-1]@R[0]@dR[1]@R[2] + jac_rot[...,2] = self._coefs0[-1]@R[0]@R[1]@dR[2] + + return jac_rot + + def _reshape_jacs(self,jacs): + + def remove_axis(jac): + if len(jac)==1: + return jac[0] + else: + return jac + + #All constraints are aligned in the 0th axis + aligned_jac = np.vstack([ + jac.reshape([-1,self.nbasis,self.natoms,3]) + for jac in jacs]) + nc = len(aligned_jac) + + jac_coefs = aligned_jac[:,1:-1,:,:].reshape([nc,-1]) + + if self.remove_rotation_and_translation: + jac_fin_rot = self._get_jac_fin_rot() + jac_rot = np.tensordot(aligned_jac[:,-1,:,:],jac_fin_rot) + return remove_axis(np.hstack([jac_coefs,jac_rot])) + else: + return remove_axis(jac_coefs) + + def _reshape_consts(self,consts): + return np.hstack([np.ravel(c) for c in consts]) + + + @cached_property + def _e_f_ends(self): + forces = np.empty([self._nimages, self.natoms, 3]) + energies = np.empty(self._nimages) + + idxs = [0,self._nimages-1] + + self._get_forces_by_img_idxs(idxs,energies,forces) + + return energies[idxs], forces[idxs] + + + @cached_property + def _f_ends(self): + e, f = self._e_f_ends + return f + + + @cached_property + def _e_ends(self): + e, f = self._e_f_ends + return e + + + @cached_property + def e0(self): + """ + float: + Minimum endpoint energy used to shift the energy scale. + """ + return np.amin(self._e_ends) + + + def get_forces(self): + eps_t=0.01 + eps_w=0.001 + + forces = np.empty([self._nimages, self.natoms, 3]) + energies = np.empty(self._nimages) + e0 = self.e0 + + idxs=[] + for i in range(self._nimages): + if self.t_eval[i]1.0-eps_t: + R=self._get_rot_mats() + f = self._f_ends[1] + forces[i] = f@R[0]@R[1]@R[2] + energies[i] = self._e_ends[1] + else: + idxs.append(i) + + self._get_forces_by_img_idxs(idxs,energies,forces) + + self.energies = energies + self.forces = forces + + return forces + + + def _get_forces_by_img_idxs(self,idxs,energies,forces): + + if self.parallel: + + def run(image, energies, forces): + forces[:] = image.get_forces()*self.energy_force_scale + energies[:] = image.get_potential_energy()*self.energy_force_scale + + threads = [threading.Thread(target=run, + args=(self.images[i], + energies[i:i+1], + forces[i:i+1])) + for i in idxs] + + for thread in threads: + thread.start() + for thread in threads: + thread.join() + + else: + + for i in idxs: + forces[i] = self.images[i].get_forces()*self.energy_force_scale + energies[i] = self.images[i].get_potential_energy()*self.energy_force_scale + + + @abstractmethod + def _get_objective(self): + """ + Compute the objective value K(I). + + This method returns the scalar objective value used by IPOPT. + Subclasses must implement a mapping + + I → K(I), + + where ``I`` is the action computed internally from the path + (via ``_get_action``). + + Returns + ------- + float + The value of the objective K(I). + + Examples + -------- + In ``DirectMaxFlux``, the objective is + + K(I) = log(I) / beta + + implemented as: + + .. code-block:: python + + def _get_objective(self): + return np.log(self._get_action()) / self.beta + + """ + pass + + @abstractmethod + def _get_grad_objective(self): + """ + Compute the derivative of K(I) with respect to ``coefs``. + + Returns + ------- + ndarray + The derivative of the objective with respect to the B-spline + coefficients (and rotation angles, if applicable). The shape + matches that of the flattened optimization variable vector. + + Examples + -------- + In ``DirectMaxFlux``, where + + K(I) = log(I) / beta, + + the derivative is implemented as: + + .. code-block:: python + + def _get_grad_objective(self): + return self._get_grad_action() / self._get_action() / self.beta + + """ + pass + + @abstractmethod + def _get_func_en(self, en): + """ + Evaluate the energy-dependent function F(E) and its derivative dF/dE. + + This function defines the integrand weights used in the action + + I = ∫ |ẋ(t)| F(E(t)) dt. + + Parameters + ---------- + en : ndarray + Array of energy values E(t_i) at the quadrature points. + + Returns + ------- + F_en : ndarray + The array F(E(t_i)). + + dF_en : ndarray + The array dF/dE evaluated at the same points. + + Examples + -------- + In ``DirectMaxFlux``, the choice is + + F(E) = exp(beta * E), dF/dE = beta * exp(beta * E) + + implemented as: + + .. code-block:: python + + def _get_func_en(self, en): + return np.exp(self.beta * en), self.beta * np.exp(self.beta * en) + + """ + pass + + + def _get_norm_vels(self,nu=0): + pos = self.get_positions(P=self._P_vel) + diffs = pos[1:]-pos[:-1] + + norm_dx = np.sqrt( + np.sum(self._masses[None,:,None]*diffs**2,axis=(1,2))) + dt = self.t_vel[1:]-self.t_vel[:-1] + + t_fd_vel = np.zeros(self.t_vel.size+1) + t_fd_vel[1:-1] = 0.5*(self.t_vel[1:]+self.t_vel[:-1]) + t_fd_vel[-1] = 1.0 + + if nu==0: + fd_vels = np.zeros(self.t_vel.size + 1) + fd_vels[1:-1] = norm_dx/dt + fd_vels[0] = fd_vels[1] + fd_vels[-1] = fd_vels[-2] + + f = interp1d(t_fd_vel,fd_vels) + return f(self.t_eval) + else: + diff_P_vel0 = self._P_vel[0,:,1:]-self._P_vel[0,:,:-1] + grad_norm_vel = np.einsum( + 'i,bi,a,ias->ibas', + 1.0/(dt*norm_dx), + diff_P_vel0, + self._masses, + diffs) + grad_fd_vels = np.zeros( + [self.t_vel.size+1,self.nbasis,self.natoms,3]) + grad_fd_vels[1:-1] = grad_norm_vel + grad_fd_vels[0] = grad_norm_vel[0] + grad_fd_vels[-1] = grad_norm_vel[-1] + + f = interp1d(t_fd_vel,grad_fd_vels,axis=0) + return f(self.t_eval) + + def _get_action(self): + + self.set_positions() + self.get_forces() + + norm_vels = self._get_norm_vels() + fe,dfe = self._get_func_en(self.energies) + action = np.sum(self.w_eval*norm_vels*fe) + + return action + + def _get_grad_action(self): + + self.set_positions() + self.get_forces() + + fe,dfe = self._get_func_en(self.energies) + norm_vels = self._get_norm_vels() + grad_norm_vels = self._get_norm_vels(nu=1) + + grad_action = np.tensordot(self.w_eval*fe,grad_norm_vels,1) \ + - np.tensordot( + self._P_eval[0]*self.w_eval*norm_vels*dfe, + self.forces,1) + + return grad_action + + + def interpolate_energies( + self, t_eval=None, energies=None, forces=None, coefs=None, + delta_e=None): + r""" + Construct a piecewise-cubic interpolation of the energy along the path. + + This method reconstructs a smooth interpolation + :math:`\tilde{E}(t)` of the discrete energy values evaluated at + ``t_eval``. The interpolation is ``C^1``-continuous and uses both + energies and their first derivatives. + + Optionally, the method can also locate the values of ``t`` satisfying + + .. math:: + + \tilde{E}(t) = E_{\max} - \Delta E, + + for user-specified ``delta_e``. + + See Ref. 1 for details. + + Parameters + ---------- + t_eval : ndarray, optional + 1D array of parameter values at which energies/forces were evaluated. + If omitted, ``self.t_eval`` is used. Only the region + ``t_eval <= 1`` is used internally. + + energies : ndarray, optional + Energy values at ``t_eval``. If omitted, ``self.energies`` is used. + + forces : ndarray, optional + Forces at ``t_eval`` with shape ``(len(t_eval), natoms, 3)``. + If omitted, ``self.forces`` is used. + + coefs : ndarray of shape ``(nbasis, natoms, 3)``, optional + B-spline control-point coefficients. + If omitted, ``self.coefs`` is used. + + delta_e : list of float, optional + Energy offsets :math:`\Delta E`. If provided, + this method also returns the corresponding parameter values ``t`` + satisfying + + .. math:: + + \tilde{E}(t) = E_{\max} - \Delta E. + + Returns + ------- + polys : ndarray of shape ``(len(t_eval) - 1, 4)`` + Polynomial coefficients defining the piecewise cubic interpolation. + Each segment corresponds to: + + .. math:: + + \tilde{E}(t) + = c_0 + c_1 t + c_2 t^2 + c_3 t^3. + + t_max : float + The parameter value ``t`` at which the interpolated energy + :math:`\tilde{E}(t)` attains its maximum. + + e_max : float + The maximum interpolated energy :math:`\tilde{E}(t_{\max})`. + + t_de : list of ndarray, optional + Returned only when ``delta_e`` is provided. + ``t_de[j]`` contains all roots satisfying + :math:`\tilde{E}(t) = E_{\max} - \Delta E_j`. + + """ + + if t_eval is None: + t_eval = self.t_eval + i_fin = np.where(t_eval>0.99)[0][0] + t_eval = t_eval[:i_fin+1] + + if energies is None: + energies = self.energies + energies = energies[:i_fin+1] + + if forces is None: + forces = self.forces + forces = forces[:i_fin+1] + + if coefs is None: + coefs = self.coefs + + P_eval1 = self._get_basis_values(t_eval)[1] + d_energies = -np.einsum( + 'bi,bas,ias->i', + P_eval1, coefs, forces) + + t_pows = np.zeros([2*len(t_eval),4]) + for i in range(4): + t_pows[::2,i] = t_eval**i + if i<3: + t_pows[1::2,i+1] = (i+1)*t_eval**i + + ens_dens = np.zeros(2*len(t_eval)) + ens_dens[::2] = energies + ens_dens[1::2] = d_energies + + polys = np.zeros([len(t_eval)-1,4]) + for i in range(len(t_eval)-1): + polys[i] = np.linalg.solve( + t_pows[2*i:2*i+4],ens_dens[2*i:2*i+4]) + + if d_energies[np.argmax(energies)]>0.0: + imax = np.argmax(energies) + else: + imax = np.argmax(energies)-1 + + if imax == -1: + t_max = 0.0 + e_max = energies[0] + elif imax == i_fin: + t_max = 1.0 + e_max = energies[-1] + else: + t_max = -( polys[imax,2] + np.sqrt(polys[imax,2]**2 \ + -3.0*polys[imax,1]*polys[imax,3])) \ + /(3.0*polys[imax,3]) + + t_max_pow = np.array([t_max**i for i in range(4)]) + e_max=np.sum(t_max_pow*polys[imax]) + + if delta_e is not None: + t_de = [] + for de in delta_e: + tlist = np.array([]) + for i in range(len(t_eval)-1): + p = P.Polynomial(polys[i]) + p -= e_max-de + roots = p.roots() + roots = roots.real[abs(roots.imag)<1e-5] + roots = roots[(roots>=t_eval[i])&(rootstmax] for tl in t_de]) if len(t_de) else np.empty(0) + else: + t_cand_m = np.empty(0) + t_cand_p = np.empty(0) + temp_t_eval_m = t_cand_m[ + np.argsort(np.abs(t_cand_m-tmax))[:nmove//2]] + temp_t_eval_p = t_cand_p[ + np.argsort(np.abs(t_cand_p-tmax))[:nmove//2]] + if nmove%2==1: + temp_t_eval_p = np.append(temp_t_eval_p,tmax) + temp_t_eval = np.sort(np.append(temp_t_eval_m,temp_t_eval_p)) + + alpha = ca*self._max_alpha + t_eval = self.t_eval.copy() + # Only refine the interior grid when a full-width replacement was + # built; otherwise leave t_eval unchanged this iteration rather than + # broadcasting a short array into t_eval[1:-1]. + if temp_t_eval.size == t_eval[1:-1].size: + t_eval[1:-1] = (1.0-alpha)*t_eval[1:-1] + alpha*temp_t_eval + self.set_t_eval(t_eval) + self.set_w_eval() + + self._max_alpha *= cb diff --git a/maple/function/dispatcher/ts/algorithm/neb.py b/maple/function/dispatcher/ts/algorithm/neb.py index fd153f43..c52ad376 100644 --- a/maple/function/dispatcher/ts/algorithm/neb.py +++ b/maple/function/dispatcher/ts/algorithm/neb.py @@ -24,6 +24,7 @@ from ...jobABC import JobABC from maple.function.utility import Molecules +from maple.function.read.filereader.pdb_reader import write_pdb_model, write_pdb_trajectory # ============================================================================= # ------------------------------ Utilities ------------------------------------ @@ -83,6 +84,9 @@ def write_xyz(filename: str, images: List[Atoms], energies: Optional[List[float] """ Write a multi-frame XYZ trajectory. If energies given, write in comment line. """ + if images and images[0].info.get("pdb_template"): + write_pdb_trajectory(filename, images, energies=energies) + return with open(filename, "w") as f: for i, at in enumerate(images): pos = to_numpy_f64(at.get_positions()) @@ -102,6 +106,22 @@ def write_all_images_xyz(filename: str, images: List[Atoms], energies: Optional[ """ if iteration == 0 and os.path.exists(filename): os.remove(filename) + if images and images[0].info.get("pdb_template"): + with open(filename, "a", encoding="utf-8") as f: + for i, at in enumerate(images): + template = at.info.get("pdb_template") or images[0].info["pdb_template"] + E = None if energies is None else energies[i] + remark = f"Iter {iteration} Image {i}" + if E is not None: + remark += f" Energy = {E:.10f}" + write_pdb_model( + f, + at, + template, + model_index=iteration * len(images) + i + 1, + remark=remark, + ) + return with open(filename, "a") as f: for i, at in enumerate(images): pos = to_numpy_f64(at.get_positions()) @@ -599,8 +619,9 @@ def single_point_optimize(atoms: Atoms): # --- write optimized endpoints to XYZ --- base, ext = os.path.splitext(self.output) - reactant_path = base + "_reactant_min.xyz" - product_path = base + "_product_min.xyz" + ext = ".pdb" if atoms_R.info.get("pdb_template") else ".xyz" + reactant_path = base + "_reactant_min" + ext + product_path = base + "_product_min" + ext write_xyz(reactant_path, [atoms_R], energies=[atoms_R.get_potential_energy(force_consistent=True)]) write_xyz(product_path, [atoms_P], energies=[atoms_P.get_potential_energy(force_consistent=True)]) @@ -849,7 +870,8 @@ def restart_run(self, images: List[Atoms], energies: Optional[List[float]] = Non # reset any previous fixed HEI self._cineb_fixed_hei = None - traj_file = os.path.splitext(self.output)[0] + "_cineb_traj.xyz" + ext = ".pdb" if images and images[0].info.get("pdb_template") else ".xyz" + traj_file = os.path.splitext(self.output)[0] + "_cineb_traj" + ext driver = LBFGSDriver(m=self.params.lbfgs_m, curvature=70.0, maxstep=self.params.cistep0) # set convergence thresholds driver.fmax_reg = self.params.neb_f_max_th @@ -946,8 +968,8 @@ def eval_grad(x_flat: np.ndarray) -> np.ndarray: # --- Stage 1 summary: CI part --- base, _ = os.path.splitext(self.output) - cineb_mep = base + "_cineb_mep.xyz" - cineb_hei = base + "_cineb_hei.xyz" + cineb_mep = base + "_cineb_mep" + ext + cineb_hei = base + "_cineb_hei" + ext write_xyz(cineb_mep, images, energies=Es) write_xyz(cineb_hei, [images[hei]], energies=[Es[hei]]) @@ -987,8 +1009,8 @@ def eval_grad(x_flat: np.ndarray) -> np.ndarray: images.insert(hei + 1, ts_opt) Es.insert(hei + 1, E_TS) - nebts_mep = base + "_nebts_mep.xyz" - nebts_ts = base + "_nebts_ts.xyz" + nebts_mep = base + "_nebts_mep" + ext + nebts_ts = base + "_nebts_ts" + ext write_xyz(nebts_mep, images, energies=Es) write_xyz(nebts_ts, [ts_opt], energies=[E_TS]) @@ -1331,7 +1353,8 @@ def forces_info(atoms): # Step 3: Normal NEB optimization loop # =================================================================== - traj_file = os.path.splitext(self.output)[0] + "_image_traj.xyz" + ext = ".pdb" if images and images[0].info.get("pdb_template") else ".xyz" + traj_file = os.path.splitext(self.output)[0] + "_image_traj" + ext driver = LBFGSDriver( m=self.params.lbfgs_m, @@ -1456,8 +1479,8 @@ def eval_grad(x_flat): # Final path summary # --------------------------------------------------------------- base, _ = os.path.splitext(self.output) - mep_path = base + "_mep.xyz" - hip_path = base + "_hei.xyz" + mep_path = base + "_mep" + ext + hip_path = base + "_hei" + ext write_xyz(mep_path, images, energies=Es) write_xyz(hip_path, [images[hei]], energies=[Es[hei]]) diff --git a/maple/function/dispatcher/ts/algorithm/string.py b/maple/function/dispatcher/ts/algorithm/string.py index 66a9d07a..a1d1b8be 100644 --- a/maple/function/dispatcher/ts/algorithm/string.py +++ b/maple/function/dispatcher/ts/algorithm/string.py @@ -27,6 +27,7 @@ # You already have these utilities / mixins in your codebase: from .logger import log_info from ...jobABC import JobABC +from maple.function.read.filereader.pdb_reader import write_pdb_trajectory # ============================================================================= @@ -75,6 +76,9 @@ def write_xyz(filename: str, images: List[Atoms], energies: Optional[List[float] """ Write a multi-frame XYZ trajectory. If energies given, write in comment line. """ + if images and images[0].info.get("pdb_template"): + write_pdb_trajectory(filename, images, energies=energies) + return with open(filename, "w") as f: for i, at in enumerate(images): pos = to_numpy_f64(at.get_positions()) @@ -99,6 +103,8 @@ def inherit_attrs(src: Atoms, dst: Atoms): for name in ("f_max_th", "f_rms_th", "dp_max_th", "dp_rms_th"): if hasattr(src, name): setattr(dst, name, getattr(src, name)) + if "pdb_template" in src.info and "pdb_template" not in dst.info: + dst.info["pdb_template"] = src.info["pdb_template"] def atoms_to_xyz_block(atoms: Atoms) -> str: @@ -579,8 +585,9 @@ def energy_weighted_tangent(imgs, Es, i): rmsFp_list.append(float(np.sqrt(np.mean(np.linalg.norm(Fp, axis=1) ** 2)))) # Dump STRING-TS files - stringts_mep = base_prefix + "_stringts_mep.xyz" - stringts_ts = base_prefix + "_stringts_ts.xyz" + ext = ".pdb" if images_ts and images_ts[0].info.get("pdb_template") else ".xyz" + stringts_mep = base_prefix + "_stringts_mep" + ext + stringts_ts = base_prefix + "_stringts_ts" + ext write_xyz(stringts_mep, images_ts, energies=Es_path) write_xyz(stringts_ts, [ts_opt], energies=[E_TS]) @@ -927,12 +934,13 @@ def concat_and_resample(Ls: List[Atoms], Rs: List[Atoms], n_images: int) -> List linear_reparam(images) # Dump growth-final equal-arc path & HEI - grow_final = base + "_gsm_grow_final.xyz" + ext = ".pdb" if images and images[0].info.get("pdb_template") else ".xyz" + grow_final = base + "_gsm_grow_final" + ext write_xyz(grow_final, images, energies=get_energies(images)) Es = get_energies(images) hei = max(range(1, len(images) - 1), key=lambda i: Es[i]) if len(images) > 2 else 0 - mep_path = base + "_gsm_mep.xyz" # equal-arc path - hei_path = base + "_gsm_hei.xyz" + mep_path = base + "_gsm_mep" + ext # equal-arc path + hei_path = base + "_gsm_hei" + ext write_xyz(mep_path, images, energies=Es) write_xyz(hei_path, [images[hei]], energies=[Es[hei]]) @@ -944,4 +952,3 @@ def concat_and_resample(Ls: List[Atoms], Rs: List[Atoms], n_images: int) -> List # --- Direct TS refinement via PRFO/RFO on HEI (no CI-STRING / no full relax) self.restart_run(images, hei, base) - diff --git a/maple/function/dispatcher/ts/ts.py b/maple/function/dispatcher/ts/ts.py index 5c2f5556..298ed795 100644 --- a/maple/function/dispatcher/ts/ts.py +++ b/maple/function/dispatcher/ts/ts.py @@ -110,5 +110,31 @@ def run(self): else: raise ValueError('For AutoNEB method, you should provide a Molecules object or a list of structures.') + elif self.method == 'dmf': + try: + import cyipopt # noqa: F401 + except ImportError as exc: + raise ImportError( + "The Direct MaxFlux needs cyipopt; you should run: " + "conda install -c conda-forge cyipopt" + ) from exc + + if isinstance(self.atoms, Molecules): + molecules = self.atoms + elif isinstance(self.atoms, list): + if len(self.atoms) < 2: + raise ValueError('For DMF method, you should provide at least two structures.') + molecules = Molecules(self.atoms) + else: + raise ValueError('For DMF method, you should provide a Molecules object or a list of at least two structures.') + + from .algorithm.dmf import DMF + dmf = DMF( + output=self.output, + atoms_or_molecules=molecules, + paras=self.params, + ) + dmf.run() + else: - raise ValueError(f'Method {self.method} not recognized. Available methods are: prfo, neb, string, dimer, autoneb.') + raise ValueError(f'Method {self.method} not recognized. Available methods are: prfo, neb, string, dimer, autoneb, dmf.') diff --git a/maple/function/engine.py b/maple/function/engine.py index e61a5305..7c9d1882 100755 --- a/maple/function/engine.py +++ b/maple/function/engine.py @@ -15,6 +15,7 @@ class engine(): def __init__(self): self.output:str = None + self.input:str = None #from parmfit self.gpuid:int = None self.model:int = None @@ -114,6 +115,7 @@ def _input_reader(self, input_file_name:str, output_file_name:str=None) -> Atoms with timer("Input Reading"): reader = InputReader() self.atoms = reader(input_file_name, output_file_name) + self.input = reader.input #from parmfit self.output = reader.output self.device = reader.device self.model = reader.model @@ -125,6 +127,8 @@ def _input_reader(self, input_file_name:str, output_file_name:str=None) -> Atoms if self.jobtype == 'scan': self.extra = {'scan': reader.scan_constraints} + elif self.jobtype == 'parmfit': #from parmfit + self.extra = {'parmfit': {'input_path': reader.input}} #from parmfit self.commandcontrol = reader.command_control @@ -200,4 +204,6 @@ def _jobtype_dispatcher(self, commandcontrol, jobtype:int, atoms:Union[Atoms, Mo with timer("Job Dispatching"): dispatcher = Dispatcher() dispatcher(commandcontrol, jobtype, atoms, output, extra) - + + + diff --git a/maple/function/read/command_control.py b/maple/function/read/command_control.py index e4499715..38300964 100644 --- a/maple/function/read/command_control.py +++ b/maple/function/read/command_control.py @@ -1,16 +1,37 @@ import re +import os from difflib import get_close_matches -from typing import Any, Dict, List, Optional +from typing import Dict, Any, List, Optional class CommandControl: """ Parse and validate input settings. - One task only: sp/opt/ts/scan/freq/irc/md. + One task only: sp/opt/ts/scan/freq/irc/md/parmfit. All other settings are global parameters. """ + SUPPORTED_MODELS = { + "ani2x", + "ani1x", + "ani1ccx", + "ani1xnr", + "maceoff23s", + "maceoff23m", + "maceoff23l", + "egret", + "aimnet2", + "aimnet2nse", + "uma", + "maceomol", + "macepols", + "macepolm", + "macepoll", + "fennol", + "fennix-bio1s", + "fennix-bio1m", + } - SUPPORTED_TASKS = {"sp", "opt", "ts", "scan", "freq", "irc", "md"} + SUPPORTED_TASKS = {"sp", "opt", "ts", "scan", "freq", "irc", "md", "parmfit"} SUPPORTED_UMA_TASKS = {"omol", "omat", "oc20", "odac", "omc", "oc22", "oc25"} SUPPORTED_UMA_SIZES = {"uma-s-1p1", "uma-s-1p2", "uma-m-1p1"} @@ -18,6 +39,7 @@ class CommandControl: UMA_DEFAULT_SIZE = "uma-s-1p1" # keep in sync with _uma_calculator.UMA_DEFAULT_SIZE SUPPORTED_HESSIAN_MODES = {"analytic", "numerical"} + # Defaults assigned only when task is selected DEFAULTS = { "model": None, "device": None, @@ -27,6 +49,9 @@ class CommandControl: "ts": {}, "irc": {"method": "gs"}, "scan": {}, + "parmfit": { + "method": "abinitio", + }, "freq": { "method": "mw", "temperature": 298.15, @@ -70,11 +95,12 @@ class CommandControl: IMPLEMENTATION_MAP = { "opt": {"lbfgs", "rfo", "sd", "cg", "sdcg", ""}, "scan": {"lbfgs", "rfo", "sd", "cg", "sdcg"}, - "ts": {"prfo", "string", "neb", "dimer", "autoneb"}, + "ts": {"prfo", "string", "neb", "dimer", "autoneb", "dmf"}, "freq": {"mw", "nonmw", "both"}, "sp": set(), "irc": {"gs", "hpc", "eulerpc", "lqa"}, "md": {"nve", "nvt", "npt"}, + "parmfit": {"abinitio", "correction"}, } GLOBAL_PARAMS = { "model", @@ -171,6 +197,7 @@ class CommandControl: TS_REFINE_MAP = { "neb": {"cineb", "nebts"}, "string": {"cistring", "stringts"}, + "dmf": {"prfo", "dimer"}, } def __init__(self, params: Dict[str, Any], task: str, output_path: Optional[str] = None): diff --git a/maple/function/read/filereader/__init__.py b/maple/function/read/filereader/__init__.py index 4cc0d4ae..52cd2aab 100644 --- a/maple/function/read/filereader/__init__.py +++ b/maple/function/read/filereader/__init__.py @@ -1,3 +1,4 @@ from .xyz_reader import XYZReader from .post_reader import PostReader -from .xyz_traj_reader import XYZTrajReader \ No newline at end of file +from .xyz_traj_reader import XYZTrajReader +from .pdb_reader import PDBReadDiagnostics, PDBReadResult, PDBReader, read_pdb, read_pdb_result diff --git a/maple/function/read/filereader/parmfit_reader.py b/maple/function/read/filereader/parmfit_reader.py new file mode 100644 index 00000000..35a480f9 --- /dev/null +++ b/maple/function/read/filereader/parmfit_reader.py @@ -0,0 +1,128 @@ +"""Parmfit external key/value configuration reader.""" + +from __future__ import annotations + +import os +import re +from typing import Any, Optional + + +_KEY_RE = re.compile(r"^[A-Za-z_][A-Za-z0-9_]*$") + + +def _auto_cast(value: str) -> Any: + lowered = value.lower() + if lowered in {"true", "false"}: + return lowered == "true" + try: + return int(value) + except Exception: + pass + try: + return float(value) + except Exception: + pass + return value + + +def _strip_inline_comment(line: str) -> str: + text = line.strip() + if not text or text.startswith(("#", ";")): + return "" + for index, char in enumerate(text): + if char in {"#", ";"} and (index == 0 or text[index - 1].isspace()): + return text[:index].rstrip() + return text + + +def _resolve_file_path(path: str, base_dir: str, *, label: str) -> str: + text = str(path).strip() + if not text: + return "" + resolved = text if os.path.isabs(text) else os.path.join(base_dir, text) + resolved = os.path.abspath(resolved) + if not os.path.isfile(resolved): + raise FileNotFoundError(f"parmfit config file not found for '{label}': {path}") + return resolved + + +class ParmfitReader: + """Read a parmfit-only key=value file and return normalized params.""" + + FORBIDDEN_KEYS = { + "input", + "pdb", + "model", + "model_options", + "device", + "pbc", + "gpuid", + "d4", + "task", + "sp", + "opt", + "ts", + "scan", + "freq", + "irc", + "md", + "solv", + "ensemble", + } + PATH_KEYS = {"mol2"} + MULTI_PATH_KEYS = {"cfmol2"} + + def __new__(cls, file_path: str, base_dir: Optional[str] = None) -> dict[str, Any]: + resolved = cls.resolve_path(file_path, base_dir=base_dir) + return cls._read_params(resolved) + + @staticmethod + def resolve_path(file_path: str, base_dir: Optional[str] = None) -> str: + text = str(file_path).strip() + if not text: + raise ValueError("parmfit(input=...) requires a config file path.") + resolved = text if os.path.isabs(text) else os.path.join(base_dir if base_dir is not None else os.getcwd(), text) + resolved = os.path.abspath(resolved) + if not os.path.isfile(resolved): + raise FileNotFoundError(f"parmfit config file not found: {file_path}") + return resolved + + @classmethod + def _read_params(cls, path: str) -> dict[str, Any]: + params: dict[str, Any] = {"method": "abinitio"} + seen: set[str] = set() + base_dir = os.path.dirname(os.path.abspath(path)) + + with open(path, "r", encoding="utf-8", errors="replace") as handle: + for lineno, raw in enumerate(handle, start=1): + line = _strip_inline_comment(raw) + if not line: + continue + if "=" not in line: + raise ValueError(f"Invalid parmfit config line {path}:{lineno}; expected key=value.") + key, value = line.split("=", 1) + key = key.strip().lower() + value = value.strip() + if not _KEY_RE.match(key): + raise ValueError(f"Invalid parmfit config key {key!r} at {path}:{lineno}.") + if key in seen: + raise ValueError(f"Duplicate parmfit config key {key!r} at {path}:{lineno}.") + seen.add(key) + if key == "pdb": + raise ValueError("Do not set 'pdb=' in parmfit input config. Provide the structure as a PDB block.") + if key == "input": + raise ValueError("Do not set 'input=' inside a parmfit input config.") + if key == "frcmod": + raise ValueError("Do not set 'frcmod=' in parmfit input config. Correction frcmod files are generated automatically.") + if key in cls.FORBIDDEN_KEYS: + raise ValueError(f"Parmfit input config only accepts parmfit parameters; unsupported global key {key!r}.") + + if key in cls.PATH_KEYS: + params[key] = _resolve_file_path(value, base_dir, label=key) + elif key in cls.MULTI_PATH_KEYS: + entries = value.replace(",", " ").split() + params[key] = " ".join(_resolve_file_path(entry, base_dir, label=key) for entry in entries) + else: + params[key] = _auto_cast(value) + + return params diff --git a/maple/function/read/filereader/pdb_reader.py b/maple/function/read/filereader/pdb_reader.py new file mode 100644 index 00000000..61db596e --- /dev/null +++ b/maple/function/read/filereader/pdb_reader.py @@ -0,0 +1,812 @@ +"""PDB file block reader and parser.""" + +from __future__ import annotations + +import os +from collections import OrderedDict, defaultdict +from dataclasses import dataclass, field +from typing import Optional + +from ase import Atoms +import numpy as np + +from maple.function.utility import Molecules + +_PDB_ATOM_RECORDS = {"ATOM", "HETATM", "HEATOM"} + + +def _case_insensitive_lookup(path: str) -> str: + directory, filename = os.path.split(path) + if not directory or not os.path.isdir(directory): + return path + exact = os.path.join(directory, filename) + if os.path.exists(exact): + return exact + target = filename.lower() + for candidate in os.listdir(directory): + if candidate.lower() == target: + return os.path.join(directory, candidate) + return path + + +def _parse_charge_mult(input_str: str) -> tuple[str, Optional[int], Optional[int]]: + text = str(input_str).strip() + parts = text.split() + if parts and parts[0].upper() == "PDB": + parts = parts[1:] + if not parts: + raise ValueError("PDB file reference requires a path.") + + if len(parts) == 1: + return parts[0], None, None + if len(parts) == 3: + try: + charge = int(parts[0]) + mult = int(parts[1]) + except ValueError as exc: + raise ValueError("PDB charge/multiplicity syntax is: PDB .") from exc + return parts[2], charge, mult + raise ValueError("PDB file reference syntax is: PDB or PDB .") + + +def _resolve_pdb_path(file_path: str, base_dir: Optional[str] = None) -> str: + path, _charge, _mult = _parse_charge_mult(file_path) + + resolved = path + if not os.path.isabs(resolved): + resolved = os.path.join(base_dir if base_dir is not None else os.getcwd(), resolved) + resolved = os.path.abspath(resolved) + resolved = _case_insensitive_lookup(resolved) + if not os.path.isfile(resolved): + raise FileNotFoundError(f"PDB file not found: {file_path}") + return resolved + + +def _infer_pdb_element( + atom_name: str, + element_field: str = "", + *, + record: str = "", + resname: str = "", +) -> str: + field = element_field.strip() + if field: + return field[:2].strip().capitalize() + + raw_name = atom_name[:4].ljust(4) + stripped = raw_name.strip() + letters = "".join(ch for ch in stripped if ch.isalpha()) + if not letters: + return "X" + two_letter = {"CL", "BR", "NA", "MG", "ZN", "FE", "MN", "CO", "NI", "CU", "CA", "SE"} + token = letters.upper() + is_hetatm = record.upper() in {"HETATM", "HEATOM"} + if is_hetatm and token[:2] == resname.strip().upper()[:2] and token[:2] in two_letter: + return token[:2].capitalize() + # Two-letter elements (metals, halides) only appear on HETATM records; an ATOM + # record carries a standard biopolymer atom (H/C/N/O/S/P), so names like "CA" + # (C-alpha) must not be read as calcium regardless of column justification. + if is_hetatm and raw_name[0].isalpha() and len(token) >= 2 and token[:2] in two_letter: + return letters[:2].capitalize() + return token[0] + + +def _pdb_atoms_to_ase(atoms: list[dict], template_lines: list[str]) -> Atoms: + if not atoms: + raise ValueError("PDB model contains no ATOM/HETATM coordinate records.") + symbols = [atom["element"] for atom in atoms] + positions = np.asarray([atom["xyz"] for atom in atoms], dtype=np.float64) + ase_atoms = Atoms(symbols=symbols, positions=positions) + ase_atoms.info["pdb_template"] = list(template_lines) + return ase_atoms + + +def _apply_charge_mult(atoms: Atoms, charge: Optional[int], mult: Optional[int]) -> None: + if charge is not None: + atoms.info["charge"] = charge + if mult is not None: + atoms.info["mult"] = mult + atoms.info["spin"] = (mult - 1) / 2 + + +class PDBReader: + """Read a PDB file reference as coordinate-only ASE Atoms or Molecules.""" + + resolve_path = staticmethod(_resolve_pdb_path) + + def __new__(cls, file_path: str, base_dir: Optional[str] = None): + _path, charge, mult = _parse_charge_mult(file_path) + resolved = cls.resolve_path(file_path, base_dir=base_dir) + frames = cls._read_coordinate_frames(resolved) + if not frames: + raise ValueError(f"No valid PDB coordinate records found in file: {resolved}") + for atoms in frames: + _apply_charge_mult(atoms, charge, mult) + if len(frames) == 1: + return frames[0] + return Molecules(frames) + + @staticmethod + def _read_coordinate_frames(path: str) -> list[Atoms]: + frames: list[Atoms] = [] + current_atoms: list[dict] = [] + current_template: list[str] = [] + saw_model = False + in_model = False + + def finish_frame() -> None: + nonlocal current_atoms, current_template + if current_atoms: + frames.append(_pdb_atoms_to_ase(current_atoms, current_template)) + current_atoms = [] + current_template = [] + + with open(path, "r", encoding="utf-8", errors="replace") as handle: + for raw in handle: + line = raw.rstrip("\r\n").ljust(80) + record = line[:6].strip().upper() + + if record == "MODEL": + saw_model = True + in_model = True + current_atoms = [] + current_template = [] + continue + + if record == "ENDMDL": + finish_frame() + in_model = False + continue + + if record == "END": + break + + if saw_model and not in_model: + continue + + if record == "TER": + if current_atoms: + current_template.append(line) + continue + + if record not in _PDB_ATOM_RECORDS: + continue + + altloc = line[16].strip() + if altloc and altloc != "A": + continue + + atom_name = line[12:16].strip() + current_template.append(line) + current_atoms.append( + { + "element": _infer_pdb_element( + line[12:16], + line[76:78], + record=record, + resname=line[17:20], + ), + "xyz": parse_pdb_coord(line), + } + ) + + if not saw_model: + finish_frame() + elif in_model: + finish_frame() + + return frames + + +def _format_pdb_atom_line(line: str, xyz: np.ndarray) -> str: + padded = line.rstrip("\r\n").ljust(80) + x, y, z = xyz + return f"{padded[:30]}{x:8.3f}{y:8.3f}{z:8.3f}{padded[54:]}" + + +def _pdb_frame_lines(atoms: Atoms, template_lines: list[str]) -> list[str]: + positions = np.asarray(atoms.get_positions(), dtype=float) + atom_line_count = sum( + 1 for line in template_lines if line[:6].strip().upper() in _PDB_ATOM_RECORDS + ) + if atom_line_count != len(atoms): + raise ValueError( + f"PDB template atom count ({atom_line_count}) does not match atom count ({len(atoms)})." + ) + + lines: list[str] = [] + atom_index = 0 + for raw in template_lines: + line = raw.rstrip("\r\n").ljust(80) + record = line[:6].strip().upper() + if record in _PDB_ATOM_RECORDS: + lines.append(_format_pdb_atom_line(line, positions[atom_index])) + atom_index += 1 + elif record == "TER": + lines.append(line) + return lines + + +def write_pdb(path: str, atoms: Atoms, template_lines: list[str]) -> None: + with open(path, "w", encoding="utf-8") as handle: + for line in _pdb_frame_lines(atoms, template_lines): + handle.write(line.rstrip("\r\n") + "\n") + handle.write("END\n") + + +def write_pdb_model( + handle, + atoms: Atoms, + template_lines: list[str], + *, + model_index: int = 1, + remark: Optional[str] = None, +) -> None: + handle.write(f"MODEL {model_index:4d}\n") + if remark: + handle.write(f"REMARK {remark}\n") + for line in _pdb_frame_lines(atoms, template_lines): + handle.write(line.rstrip("\r\n") + "\n") + handle.write("ENDMDL\n") + + +def write_pdb_trajectory( + path: str, + atoms_list: list[Atoms], + energies: Optional[list[float]] = None, + mode: str = "w", + start_index: int = 0, +) -> None: + if not atoms_list: + with open(path, mode, encoding="utf-8"): + pass + return + base_template = atoms_list[0].info.get("pdb_template") + with open(path, mode, encoding="utf-8") as handle: + for i, atoms in enumerate(atoms_list): + template = atoms.info.get("pdb_template") or base_template + if not template: + raise ValueError("PDB trajectory output requires atoms.info['pdb_template'].") + remark = f"Energy = {energies[i]:.10f}" if energies is not None else None + write_pdb_model( + handle, + atoms, + template, + model_index=start_index + i + 1, + remark=remark, + ) + + +def _parse_conect_line(line: str) -> tuple[Optional[int], list[int]]: + serials: list[int] = [] + for idx in range(6, len(line), 5): + token = line[idx : idx + 5].strip() + if not token: + continue + serials.append(int(token)) + if not serials: + return None, [] + return serials[0], serials[1:] + + +def parse_pdb_coord(line: str) -> tuple[float, float, float]: + padded = line.rstrip("\r\n").ljust(80) + return ( + float(padded[30:38]), + float(padded[38:46]), + float(padded[46:54]), + ) + + +def _parse_link_line(line: str) -> Optional[dict]: + atom1 = line[12:16].strip() + atom2 = line[42:46].strip() + if not atom1 or not atom2: + return None + return { + "left": { + "chain": (line[21].strip() or "_"), + "resseq": int(line[22:26]), + "icode": line[26].strip(), + "resname": line[17:20].strip(), + "atom": atom1, + }, + "right": { + "chain": (line[51].strip() or "_"), + "resseq": int(line[52:56]), + "icode": line[56].strip(), + "resname": line[47:50].strip(), + "atom": atom2, + }, + } + + +@dataclass(frozen=True) +class PDBReadDiagnostics: + matched: int = 0 + backbone_only: int = 0 + unmatched: int = 0 + warnings: tuple[str, ...] = field(default_factory=tuple) + backbone_only_residues: tuple[str, ...] = field(default_factory=tuple) + not_matched_residues: tuple[str, ...] = field(default_factory=tuple) + + +@dataclass(frozen=True) +class PDBReadResult: + structure: dict + diagnostics: PDBReadDiagnostics + + +def _read_pdb_records( + path: str, + keep_altloc: str = "A", + model: Optional[int] = None, + altloc_selectors: list[str] | None = None, +) -> dict: + from maple.function.dispatcher.parmfit.utils import structure as structure_utils + + residues_by_key: OrderedDict[tuple[str, int, str], dict] = OrderedDict() + conect: dict[int, set[int]] = defaultdict(set) + raw_links: list[dict] = [] + raw_serial_to_atoms: dict[int, list[dict]] = defaultdict(list) + + current_model = 1 + target_model = model + saw_model = False + in_model = False + requested_altlocs = [ + selector + for text in altloc_selectors or () + if (selector := structure_utils.parse_selector(text))["altloc"] + ] + + with open(path, "r", encoding="utf-8", errors="replace") as handle: + for raw in handle: + line = raw.rstrip("\r\n").ljust(80) + record = line[:6].strip().upper() + + if record == "MODEL": + saw_model = True + in_model = True + model_field = line[10:14].strip() + current_model = int(model_field) if model_field else current_model + if target_model is None: + target_model = current_model + continue + + if record == "ENDMDL": + in_model = False + continue + + if record == "LINK": + if not in_model or current_model == target_model: + parsed = _parse_link_line(line) + if parsed is not None: + raw_links.append(parsed) + continue + + if record == "CONECT": + if not in_model or current_model == target_model: + root, neighbors = _parse_conect_line(line) + if root is not None: + for neighbor in neighbors: + conect[root].add(neighbor) + conect[neighbor].add(root) + continue + + if target_model is None: + target_model = 1 + + if saw_model and current_model != target_model: + continue + + if record in {"END", "TER"}: + continue + + if record not in {"ATOM", "HETATM", "HEATOM"}: + continue + + chain = line[21].strip() or "_" + resseq = int(line[22:26]) + icode = line[26].strip() + key = (chain, resseq, icode) + residue = residues_by_key.get(key) + if residue is None: + residue = { + "chain": chain, + "resseq": resseq, + "icode": icode, + "resname": line[17:20].strip(), + "source_resname": line[17:20].strip(), + "atoms": [], + "_altloc_sites": defaultdict(list), + "_index": len(residues_by_key), + } + residues_by_key[key] = residue + + raw_atom_name = line[12:16] + atom_name = raw_atom_name.strip() + occ_field = line[54:60].strip() + atom = { + "serial": 0, + "_pdb_serial": int(line[6:11]), + "name": atom_name, + "source_name": atom_name, + "element": _infer_pdb_element( + raw_atom_name, + line[76:78], + record=record, + resname=line[17:20], + ).upper(), + "xyz": np.array(parse_pdb_coord(line), dtype=float), + "record": "HETATM" if record == "HEATOM" else record, + "altloc": line[16].strip().upper(), + "occ": float(occ_field) if occ_field else 1.0, + } + residue["_altloc_sites"][raw_atom_name].append(atom) + + residues: list[dict] = [] + serial_to_residue: dict[int, dict] = {} + serial_to_atom: dict[int, dict] = {} + next_serial = 1 + for residue in residues_by_key.values(): + matching_selectors = [ + selector + for selector in requested_altlocs + if selector["resseq"] == residue["resseq"] + and (selector.get("chain") is None or selector["chain"] == residue["chain"]) + and ( + selector.get("resname") is None + or selector["resname"] == residue["source_resname"].upper() + ) + ] + requested = {selector["altloc"] for selector in matching_selectors} + if len(requested) > 1: + raise ValueError(f"Conflicting altloc selectors for {residue['chain']}{residue['resseq']}.") + available = { + atom["altloc"] + for candidates in residue["_altloc_sites"].values() + for atom in candidates + if atom["altloc"] + } + if requested: + selected_altloc = requested.pop() + if selected_altloc not in available: + raise ValueError( + f"Requested altloc {selected_altloc} was not found for " + f"{residue['chain']}{residue['resseq']}:{residue['source_resname']}." + ) + elif keep_altloc.upper() in available: + selected_altloc = keep_altloc.upper() + elif available: + occupancy = { + label: sum( + atom["occ"] + for candidates in residue["_altloc_sites"].values() + for atom in candidates + if atom["altloc"] == label + ) + for label in available + } + selected_altloc = max(sorted(available), key=occupancy.get) + else: + selected_altloc = "" + + selected_atoms: list[dict] = [] + for candidates in residue.pop("_altloc_sites").values(): + compatible = [atom for atom in candidates if atom["altloc"] == selected_altloc] + if not compatible: + compatible = [atom for atom in candidates if not atom["altloc"]] + if compatible: + selected_atoms.append(max(compatible, key=lambda atom: atom["occ"])) + residue["atoms"] = selected_atoms + residue["selected_altloc"] = selected_altloc + for atom in residue["atoms"]: + atom["serial"] = next_serial + raw_serial_to_atoms[atom["_pdb_serial"]].append(atom) + serial_to_residue[next_serial] = residue + serial_to_atom[next_serial] = atom + next_serial += 1 + residue["coords"] = np.asarray([atom["xyz"] for atom in residue["atoms"]], dtype=float) + residues.append(residue) + + explicit_pairs: set[tuple[int, int]] = set() + for root, neighbors in conect.items(): + for neighbor in neighbors: + left_atoms = raw_serial_to_atoms.get(root, ()) + right_atoms = raw_serial_to_atoms.get(neighbor, ()) + if len(left_atoms) == 1 and len(right_atoms) == 1: + explicit_pairs.add(structure_utils._bond_pair(left_atoms[0]["serial"], right_atoms[0]["serial"])) + + for link in raw_links: + left_selector = { + "chain": link["left"]["chain"], + "resseq": link["left"]["resseq"], + "_icode": link["left"]["icode"], + } + right_selector = { + "chain": link["right"]["chain"], + "resseq": link["right"]["resseq"], + "_icode": link["right"]["icode"], + } + left_resid = next((res for res in residues if structure_utils.match_resid(res, left_selector)), None) + right_resid = next((res for res in residues if structure_utils.match_resid(res, right_selector)), None) + if left_resid is None or right_resid is None: + continue + left_atom = structure_utils.search_atom(left_resid, link["left"]["atom"]) + right_atom = structure_utils.search_atom(right_resid, link["right"]["atom"]) + if left_atom is None or right_atom is None: + continue + explicit_pairs.add(structure_utils._bond_pair(left_atom["serial"], right_atom["serial"])) + + structure = { + "path": path, + "residues": residues, + "serial_to_residue": serial_to_residue, + "serial_to_atom": serial_to_atom, + "pdb_serial_to_serial": { + pdb_serial: atoms[0]["serial"] + for pdb_serial, atoms in raw_serial_to_atoms.items() + if len(atoms) == 1 + }, + "explicit_pairs": explicit_pairs, + } + for atom in serial_to_atom.values(): + atom.pop("_pdb_serial", None) + return structure + + +def _candidate_pairs(structure: dict) -> tuple[set[tuple[int, int]], set[tuple[int, int]]]: + from scipy.spatial import cKDTree + + from maple.function.dispatcher.parmfit.utils.structure import ( + ION_ELEMENTS, + METAL_SITE_DONOR_ELEMENTS, + covalent_cutoff, + ) + + atoms = list(structure["serial_to_atom"].values()) + if len(atoms) < 2: + return set(structure["explicit_pairs"]), set() + positions = np.asarray([atom["xyz"] for atom in atoms], dtype=float) + tree = cKDTree(positions) + covalent: set[tuple[int, int]] = set() + coordination: set[tuple[int, int]] = set() + for left_index, right_index in tree.query_pairs(4.0): + left = atoms[left_index] + right = atoms[right_index] + distance = float(np.linalg.norm(left["xyz"] - right["xyz"])) + left_is_metal = left["element"] in ION_ELEMENTS + right_is_metal = right["element"] in ION_ELEMENTS + pair = tuple(sorted((left["serial"], right["serial"]))) + if left_is_metal != right_is_metal: + donor = right if left_is_metal else left + if donor["element"] in METAL_SITE_DONOR_ELEMENTS and distance <= 4.0: + coordination.add(pair) + continue + if not left_is_metal and distance <= covalent_cutoff(left, right): + covalent.add(pair) + for pair in structure["explicit_pairs"]: + left = structure["serial_to_atom"][pair[0]] + right = structure["serial_to_atom"][pair[1]] + if (left["element"] in ION_ELEMENTS) != (right["element"] in ION_ELEMENTS): + coordination.add(pair) + else: + covalent.add(pair) + return covalent, coordination + + +def _polymer_connection(residue: dict, serial: int) -> str | None: + connect_atoms = residue.get("connect_atoms", ()) + if connect_atoms: + if len(connect_atoms) >= 1 and serial == connect_atoms[0]: + return "head" + if len(connect_atoms) >= 2 and serial == connect_atoms[1]: + return "tail" + return None + atom = next(atom for atom in residue["atoms"] if atom["serial"] == serial) + if residue.get("kind") == "protein": + role = atom.get("role", atom["name"]) + if role == "N": + return "head" + if role == "C": + return "tail" + return None + + +def _cross_residue_bond_allowed(structure: dict, pair: tuple[int, int]) -> bool: + left_atom = structure["serial_to_atom"][pair[0]] + right_atom = structure["serial_to_atom"][pair[1]] + left_residue = structure["serial_to_residue"][pair[0]] + right_residue = structure["serial_to_residue"][pair[1]] + if left_atom["element"] == right_atom["element"] == "S": + return ( + left_residue.get("kind") == right_residue.get("kind") == "protein" + and left_atom.get("role", left_atom["name"]) == "SG" + and right_atom.get("role", right_atom["name"]) == "SG" + and float(np.linalg.norm(left_atom["xyz"] - right_atom["xyz"])) <= 2.3 + ) + if left_residue.get("kind") != right_residue.get("kind"): + return False + if left_residue.get("kind") not in {"protein", "nucleic"}: + return False + if left_residue["chain"] != right_residue["chain"]: + return False + left_index = int(left_residue["_index"]) + right_index = int(right_residue["_index"]) + lower, upper = sorted((left_index, right_index)) + if any( + residue.get("kind") == left_residue.get("kind") + and residue["chain"] == left_residue["chain"] + and lower < int(residue["_index"]) < upper + for residue in structure["residues"] + ): + return False + left_connection = _polymer_connection(left_residue, pair[0]) + right_connection = _polymer_connection(right_residue, pair[1]) + if {left_connection, right_connection} != {"head", "tail"}: + return False + if left_residue.get("kind") == "protein": + return float(np.linalg.norm(left_atom["xyz"] - right_atom["xyz"])) <= 1.65 + return True + + +def read_pdb_result( + path: str, + keep_altloc: str = "A", + model: Optional[int] = None, + *, + prom: str = "ff14SB", + altloc_selectors: list[str] | None = None, +) -> PDBReadResult: + from maple.function.dispatcher.parmfit.utils.amber_templates import load_amber_template_registry + from maple.function.dispatcher.parmfit.utils.residue_matcher import ( + apply_template_match, + match_residue_template, + match_peptide_backbone, + ) + from maple.function.dispatcher.parmfit.utils.structure import classify_kind, get_resid_label + + structure = _read_pdb_records( + path, + keep_altloc=keep_altloc, + model=model, + altloc_selectors=altloc_selectors, + ) + candidate_pairs, coordination_pairs = _candidate_pairs(structure) + registry = load_amber_template_registry(prom) + + disulfide_serials: set[int] = set() + for pair in candidate_pairs: + left = structure["serial_to_atom"][pair[0]] + right = structure["serial_to_atom"][pair[1]] + if ( + left["element"] == "S" + and right["element"] == "S" + and structure["serial_to_residue"][pair[0]] is not structure["serial_to_residue"][pair[1]] + and float(np.linalg.norm(left["xyz"] - right["xyz"])) <= 2.3 + ): + disulfide_serials.update(pair) + + bond_pairs: set[tuple[int, int]] = set() + matched = 0 + backbone_only = 0 + unmatched = 0 + warnings: list[str] = [] + backbone_only_labels: list[str] = [] + not_matched_labels: list[str] = [] + pending: list[dict] = [] + + for residue in structure["residues"]: + initial_kind = classify_kind(residue) + if initial_kind in {"water", "ion"}: + residue["kind"] = initial_kind + if initial_kind == "water": + residue["net_charge"] = 0 + serials = {atom["serial"] for atom in residue["atoms"]} + bond_pairs.update(pair for pair in candidate_pairs if pair[0] in serials and pair[1] in serials) + continue + match = match_residue_template( + residue, + candidate_pairs, + registry, + disulfide_serials=disulfide_serials, + ) + if match is not None: + bond_pairs.update(apply_template_match(residue, match)) + matched += 1 + continue + pending.append(residue) + + for residue in pending: + before = [ + other + for other in structure["residues"] + if other.get("kind") not in {"water", "ion"} + and other["chain"] == residue["chain"] + and int(other["_index"]) < int(residue["_index"]) + ] + after = [ + other + for other in structure["residues"] + if other.get("kind") not in {"water", "ion"} + and other["chain"] == residue["chain"] + and int(other["_index"]) > int(residue["_index"]) + ] + previous = max(before, key=lambda other: int(other["_index"])) if before else None + following = min(after, key=lambda other: int(other["_index"])) if after else None + target_serials = {atom["serial"] for atom in residue["atoms"]} + previous_carbons = { + atom["serial"] + for atom in previous["atoms"] + if atom["element"] == "C" + and any(tuple(sorted((atom["serial"], serial))) in candidate_pairs for serial in target_serials) + } if previous else set() + next_nitrogens = { + atom["serial"] + for atom in following["atoms"] + if atom["element"] == "N" + and any(tuple(sorted((atom["serial"], serial))) in candidate_pairs for serial in target_serials) + } if following else set() + if match_peptide_backbone( + residue, + candidate_pairs, + previous_carbons=previous_carbons, + next_nitrogens=next_nitrogens, + ): + residue["kind"] = "protein" + residue["net_charge"] = 0 + backbone_only += 1 + backbone_only_labels.append(get_resid_label(residue)) + warnings.append(f"{residue['chain']}{residue['resseq']}:{residue['resname']} matched peptide backbone only; net charge defaults to 0.") + else: + residue["kind"] = classify_kind(residue) + unmatched += 1 + not_matched_labels.append(get_resid_label(residue)) + serials = {atom["serial"] for atom in residue["atoms"]} + bond_pairs.update(pair for pair in candidate_pairs if pair[0] in serials and pair[1] in serials) + + serial_to_residue = structure["serial_to_residue"] + for pair in candidate_pairs: + left_residue = serial_to_residue[pair[0]] + right_residue = serial_to_residue[pair[1]] + if left_residue is right_residue: + continue + if _cross_residue_bond_allowed(structure, pair): + bond_pairs.add(pair) + bond_pairs.update( + pair + for pair in structure["explicit_pairs"] + if pair not in coordination_pairs + ) + structure["bond_pairs"] = bond_pairs + structure["coordination_pairs"] = coordination_pairs + structure["coordination_cutoff"] = 4.0 + return PDBReadResult( + structure=structure, + diagnostics=PDBReadDiagnostics( + matched=matched, + backbone_only=backbone_only, + unmatched=unmatched, + warnings=tuple(warnings), + backbone_only_residues=tuple(backbone_only_labels), + not_matched_residues=tuple(not_matched_labels), + ), + ) + + +def read_pdb( + path: str, + keep_altloc: str = "A", + model: Optional[int] = None, + *, + prom: str = "ff14SB", + altloc_selectors: list[str] | None = None, +) -> dict: + return read_pdb_result( + path, + keep_altloc=keep_altloc, + model=model, + prom=prom, + altloc_selectors=altloc_selectors, + ).structure diff --git a/maple/function/read/input_reader.py b/maple/function/read/input_reader.py index 005e2661..b26cd316 100644 --- a/maple/function/read/input_reader.py +++ b/maple/function/read/input_reader.py @@ -10,6 +10,7 @@ from .filereader import XYZReader from .filereader import PostReader from .filereader import XYZTrajReader +from .filereader import PDBReader from .command_control import CommandControl from .header.header import print_banner @@ -85,7 +86,7 @@ def __call__(self, input_file_name: str, output_file_name: str = None) -> Union[ # 1) SETTINGS : consecutive lines starting with '#' at the top # (blank lines allowed; they are not part of settings) # 2) MOLECULES : lines that are either blank, '&', - # 'XYZ /abs/path', or atomic lines 'Elem x y z' + # 'XYZ /abs/path', 'PDB /abs/path', or atomic lines 'Elem x y z' # (supports scientific notation). Arbitrary blank # lines INSIDE this section are allowed. # The section ends at the first non-matching, non-blank line. @@ -136,10 +137,14 @@ def is_scan_postproc_line(s: str) -> bool: def is_valid_inline_atom_line(s: str) -> bool: return atom_line_re.match(s) is not None and len(s.split()) in (4, 7) + def is_pdb_ref(s: str) -> bool: + parts = s.split(maxsplit=1) + return bool(parts) and parts[0].upper() == 'PDB' + def is_coord_like(s: str) -> bool: if s == '' or s == '&': return True - if is_xyz_ref(s): + if is_xyz_ref(s) or is_pdb_ref(s): return True if charge_mult_re.match(s): return True @@ -463,6 +468,68 @@ def flush_block() -> None: # Case 1: the block contains only XYZ/XYZTRAJ file references all_xyz = all(t.upper().startswith("XYZ ") or t.upper().startswith("XYZTRAJ ") for t in tokens) any_xyz = any(t.upper().startswith("XYZ ") or t.upper().startswith("XYZTRAJ ") for t in tokens) + all_pdb = all(t.upper().startswith("PDB ") for t in tokens) + any_pdb = any(t.upper().startswith("PDB ") for t in tokens) + + if self.jobtype == "parmfit" and str(self.command_control.params.get("method", "")).lower() == "abinitio" : + if len(blocks) != 1 or len(tokens) != 1 or not all_pdb: + raise ValueError("parmfit(method=abinitio) requires exactly one PDB file reference block: PDB .") + parts = tokens[0].split(maxsplit=1) + if len(parts) != 2: + raise ValueError(f"Invalid PDB reference line: '{tokens[0]}'") + + file_path = parts[1] + resolved = PDBReader.resolve_path(file_path, base_dir=input_dir) + self.command_control.params["pdb"] = resolved + atoms = Atoms("H", positions=np.array([[0.0, 0.0, 0.0]], dtype=np.float64)) + atoms_list.append(atoms) + + group_counter += 1 + info_message.append(f"\nGroup {group_counter} (PDB File)\n") + info_message.append(f"Resolved PDB: {resolved}\n") + info_message.append("PDB coordinates are parsed by parmfit abinitio at runtime.\n") + info_message.append('-' * 20 + '\n') + continue + + if all_pdb: + for pdb_line in tokens: + parts = pdb_line.split(maxsplit=1) + if len(parts) != 2: + raise ValueError(f"Invalid PDB reference line: '{pdb_line}'") + file_path = parts[1] + + pdb_obj = PDBReader(file_path, base_dir=input_dir) + pdb_frames = pdb_obj.multiatoms if isinstance(pdb_obj, Molecules) else [pdb_obj] + + if self.pbc is not None: + from ase.cell import Cell + for pdb_atoms in pdb_frames: + pdb_atoms.set_pbc([True, True, True]) + pdb_atoms.set_cell(Cell.fromcellpar(self.pbc)) + + atoms_list.extend(pdb_frames) + group_counter += len(pdb_frames) + if isinstance(pdb_obj, Molecules): + info_message.append(f"\nLoaded {len(pdb_frames)} frames from PDB: {file_path}\n") + else: + info_message.append(f"\nGroup {group_counter} (from PDB: {file_path})\n") + if self.pbc is not None: + info_message.append(f"PBC applied to PDB coordinates: cell = [{self.pbc[0]:.3f}, {self.pbc[1]:.3f}, {self.pbc[2]:.3f}] Angstrom\n") + info_message.append('-' * 20 + '\n') + for frame_index, pdb_atoms in enumerate(pdb_frames, start=1): + if len(pdb_frames) > 1: + info_message.append(f"Frame {frame_index}\n") + syms = pdb_atoms.get_chemical_symbols() + poss = pdb_atoms.get_positions() + for i, (e, (x, y, z)) in enumerate(zip(syms, poss), start=1): + info_message.append(f"{i:<4} {e:<2} {x:>20.6f} {y:>20.6f} {z:>20.6f}\n") + continue + + if any_pdb: + raise ValueError( + "Mixed PDB file references and other coordinate inputs in the same group. " + "Please separate them with a blank line or '&'." + ) if all_xyz: for xyz_line in tokens: diff --git a/maple/function/read/post_process/explicit_solvent/solvate.py b/maple/function/read/post_process/explicit_solvent/solvate.py index 22cfafc1..4e078e0a 100644 --- a/maple/function/read/post_process/explicit_solvent/solvate.py +++ b/maple/function/read/post_process/explicit_solvent/solvate.py @@ -483,6 +483,39 @@ def _write_pdb(path: Path, atoms: Atoms) -> None: handle.write("END\n") +def _solvent_pdb_template_from_arrays( + atoms: Atoms, + solute_count: int, + solute_template: Optional[Sequence[str]] = None, +) -> list[str]: + lines: list[str] = [] + positions = atoms.get_positions() + symbols = atoms.get_chemical_symbols() + molecule_ids = atoms.arrays["maple_molecule_id"] + resnames = atoms.arrays["maple_resname"] + atom_names = atoms.arrays["maple_atom_name"] + serial_start = solute_count + if solute_template: + serials = [ + int(line[6:11]) + for line in solute_template + if line[:6].strip().upper() in {"ATOM", "HETATM", "HEATOM"} + and line[6:11].strip() + ] + if serials: + serial_start = max(serials) + for idx in range(solute_count, len(atoms)): + x, y, z = positions[idx] + resseq = int(molecule_ids[idx]) + 2 + serial = serial_start + idx - solute_count + 1 + lines.append( + f"HETATM{serial:5d} {str(atom_names[idx]):<4.4s} " + f"{str(resnames[idx]):>3.3s} A{resseq:4d} " + f"{x:8.3f}{y:8.3f}{z:8.3f} 1.00 0.00 {symbols[idx]:>2s}" + ) + return lines + + class ExplicitSolv(): def __new__( cls, @@ -1380,6 +1413,7 @@ def _log_setup(self) -> None: self.log_info(lines) def _process(self): + solute_template = self.atoms.info.get("pdb_template") self.atoms.positions -= self.solute_center coords, symbols, atom_names, residue_names, tags = self._tile_template_network() @@ -1406,6 +1440,15 @@ def _process(self): if solvent_symbols: self.atoms += Atoms(symbols=solvent_symbols, positions=solvent_positions) self._set_nonperiodic_metadata(solvent_tags, solvent_atom_names, solvent_res_names) + if solute_template: + self.atoms.info["pdb_template"] = ( + list(solute_template) + + _solvent_pdb_template_from_arrays( + self.atoms, + self.solute_count, + solute_template, + ) + ) final_count = len(final_tags) self._validate_final_cluster(final_count)