from __future__ import absolute_import, division, print_function import time import mmtbx.refinement.real_space.fit_residues import mmtbx.refinement.real_space pdb_answer="""\n CRYST1 41.392 28.519 38.664 90.00 90.00 90.00 P 1 ATOM 1 N TRP A 2 28.561 21.020 25.897 1.00 20.00 N ATOM 2 CA TRP A 2 27.109 21.152 25.866 1.00 20.00 C ATOM 3 C TRP A 2 26.681 22.283 24.936 1.00 20.00 C ATOM 4 O TRP A 2 26.767 23.458 25.292 1.00 20.00 O ATOM 5 CB TRP A 2 26.562 21.393 27.275 1.00 20.00 C ATOM 6 CG TRP A 2 26.879 20.291 28.238 1.00 20.00 C ATOM 7 CD1 TRP A 2 27.978 20.196 29.042 1.00 20.00 C ATOM 8 CD2 TRP A 2 26.089 19.125 28.499 1.00 20.00 C ATOM 9 NE1 TRP A 2 27.921 19.043 29.787 1.00 20.00 N ATOM 10 CE2 TRP A 2 26.771 18.368 29.473 1.00 20.00 C ATOM 11 CE3 TRP A 2 24.871 18.647 28.005 1.00 20.00 C ATOM 12 CZ2 TRP A 2 26.276 17.160 29.961 1.00 20.00 C ATOM 13 CZ3 TRP A 2 24.382 17.448 28.491 1.00 20.00 C ATOM 14 CH2 TRP A 2 25.083 16.718 29.459 1.00 20.00 C ATOM 15 N ILE A 3 26.220 21.919 23.741 1.00 20.00 N ATOM 16 CA ILE A 3 25.778 22.897 22.753 1.00 20.00 C ATOM 17 C ILE A 3 24.305 22.667 22.441 1.00 20.00 C ATOM 18 O ILE A 3 23.689 21.727 22.955 1.00 20.00 O ATOM 19 CB ILE A 3 26.631 22.824 21.474 1.00 20.00 C ATOM 20 CG1 ILE A 3 26.539 21.430 20.850 1.00 20.00 C ATOM 21 CG2 ILE A 3 28.078 23.184 21.778 1.00 20.00 C ATOM 22 CD1 ILE A 3 27.346 21.275 19.579 1.00 20.00 C ATOM 23 N SER A 4 23.735 23.522 21.599 1.00 20.00 N ATOM 24 CA SER A 4 22.336 23.413 21.217 1.00 20.00 C ATOM 25 C SER A 4 22.177 22.477 20.026 1.00 20.00 C ATOM 26 O SER A 4 23.065 22.362 19.176 1.00 20.00 O ATOM 27 CB SER A 4 21.759 24.789 20.879 1.00 20.00 C ATOM 28 OG SER A 4 22.461 25.386 19.803 1.00 20.00 O ATOM 29 N LYS A 5 21.031 21.804 19.973 1.00 20.00 N ATOM 30 CA LYS A 5 20.745 20.875 18.891 1.00 20.00 C ATOM 31 C LYS A 5 20.404 21.632 17.614 1.00 20.00 C ATOM 32 O LYS A 5 19.781 22.697 17.652 1.00 20.00 O ATOM 33 CB LYS A 5 19.593 19.946 19.274 1.00 20.00 C ATOM 34 CG LYS A 5 19.857 19.109 20.514 1.00 20.00 C ATOM 35 CD LYS A 5 18.672 18.214 20.839 1.00 20.00 C ATOM 36 CE LYS A 5 18.935 17.380 22.082 1.00 20.00 C ATOM 37 NZ LYS A 5 17.783 16.497 22.414 1.00 20.00 N ATOM 38 N GLY A 6 20.814 21.076 16.486 1.00 20.00 N ATOM 39 CA GLY A 6 20.555 21.699 15.205 1.00 20.00 C ATOM 40 C GLY A 6 21.422 21.090 14.124 1.00 20.00 C ATOM 41 O GLY A 6 22.201 20.167 14.360 1.00 20.00 O ATOM 42 N CYS A 7 21.264 21.635 12.923 1.00 20.00 N ATOM 43 CA CYS A 7 22.015 21.181 11.764 1.00 20.00 C ATOM 44 C CYS A 7 23.359 21.897 11.681 1.00 20.00 C ATOM 45 O CYS A 7 23.549 22.987 12.227 1.00 20.00 O ATOM 46 CB CYS A 7 21.217 21.411 10.480 1.00 20.00 C ATOM 47 SG CYS A 7 19.627 20.551 10.424 1.00 20.00 S ATOM 48 N GLY A 8 24.298 21.265 10.986 1.00 20.00 N ATOM 49 CA GLY A 8 25.623 21.837 10.839 1.00 20.00 C ATOM 50 C GLY A 8 26.555 20.862 10.147 1.00 20.00 C ATOM 51 O GLY A 8 26.113 19.908 9.506 1.00 20.00 O ATOM 52 N TYR A 9 27.853 21.123 10.292 1.00 20.00 N ATOM 53 CA TYR A 9 28.890 20.293 9.688 1.00 20.00 C ATOM 54 C TYR A 9 30.005 20.098 10.701 1.00 20.00 C ATOM 55 O TYR A 9 30.589 21.076 11.178 1.00 20.00 O ATOM 56 CB TYR A 9 29.434 20.929 8.404 1.00 20.00 C ATOM 57 CG TYR A 9 28.387 21.152 7.336 1.00 20.00 C ATOM 58 CD1 TYR A 9 28.077 20.154 6.421 1.00 20.00 C ATOM 59 CD2 TYR A 9 27.710 22.361 7.241 1.00 20.00 C ATOM 60 CE1 TYR A 9 27.122 20.353 5.443 1.00 20.00 C ATOM 61 CE2 TYR A 9 26.753 22.569 6.266 1.00 20.00 C ATOM 62 CZ TYR A 9 26.463 21.562 5.370 1.00 20.00 C ATOM 63 OH TYR A 9 25.510 21.765 4.398 1.00 20.00 O ATOM 64 N CYS A 10 30.299 18.841 11.028 1.00 20.00 N ATOM 65 CA CYS A 10 31.338 18.510 11.993 1.00 20.00 C ATOM 66 C CYS A 10 32.148 17.335 11.472 1.00 20.00 C ATOM 67 O CYS A 10 31.579 16.308 11.091 1.00 20.00 O ATOM 68 CB CYS A 10 30.738 18.174 13.364 1.00 20.00 C ATOM 69 SG CYS A 10 29.802 19.521 14.124 1.00 20.00 S ATOM 70 N SER A 11 33.474 17.495 11.457 1.00 20.00 N ATOM 71 CA SER A 11 34.405 16.462 10.995 1.00 20.00 C ATOM 72 C SER A 11 34.109 16.024 9.562 1.00 20.00 C ATOM 73 O SER A 11 34.378 14.882 9.184 1.00 20.00 O ATOM 74 CB SER A 11 34.408 15.250 11.933 1.00 20.00 C ATOM 75 OG SER A 11 33.179 14.548 11.876 1.00 20.00 O ATOM 76 N GLY A 12 33.557 16.928 8.756 1.00 20.00 N ATOM 77 CA GLY A 12 33.254 16.622 7.372 1.00 20.00 C ATOM 78 C GLY A 12 32.140 15.608 7.208 1.00 20.00 C ATOM 79 O GLY A 12 32.256 14.673 6.410 1.00 20.00 O ATOM 80 N SER A 13 31.055 15.782 7.959 1.00 20.00 N ATOM 81 CA SER A 13 29.927 14.866 7.895 1.00 20.00 C ATOM 82 C SER A 13 28.639 15.642 8.128 1.00 20.00 C ATOM 83 O SER A 13 28.621 16.640 8.853 1.00 20.00 O ATOM 84 CB SER A 13 30.059 13.735 8.922 1.00 20.00 C ATOM 85 OG SER A 13 30.118 14.248 10.242 1.00 20.00 O ATOM 86 N TRP A 14 27.564 15.171 7.503 1.00 20.00 N ATOM 87 CA TRP A 14 26.268 15.816 7.649 1.00 20.00 C ATOM 88 C TRP A 14 25.696 15.568 9.040 1.00 20.00 C ATOM 89 O TRP A 14 25.884 14.503 9.636 1.00 20.00 O ATOM 90 CB TRP A 14 25.295 15.308 6.585 1.00 20.00 C ATOM 91 CG TRP A 14 25.753 15.564 5.182 1.00 20.00 C ATOM 92 CD1 TRP A 14 26.555 14.764 4.422 1.00 20.00 C ATOM 93 CD2 TRP A 14 25.432 16.699 4.367 1.00 20.00 C ATOM 94 NE1 TRP A 14 26.756 15.330 3.187 1.00 20.00 N ATOM 95 CE2 TRP A 14 26.077 16.518 3.128 1.00 20.00 C ATOM 96 CE3 TRP A 14 24.664 17.850 4.567 1.00 20.00 C ATOM 97 CZ2 TRP A 14 25.976 17.445 2.092 1.00 20.00 C ATOM 98 CZ3 TRP A 14 24.565 18.769 3.537 1.00 20.00 C ATOM 99 CH2 TRP A 14 25.218 18.561 2.316 1.00 20.00 C ATOM 100 N CYS A 15 24.987 16.569 9.557 1.00 20.00 N ATOM 101 CA CYS A 15 24.369 16.490 10.872 1.00 20.00 C ATOM 102 C CYS A 15 23.009 17.168 10.830 1.00 20.00 C ATOM 103 O CYS A 15 22.864 18.252 10.258 1.00 20.00 O ATOM 104 CB CYS A 15 25.247 17.143 11.948 1.00 20.00 C ATOM 105 SG CYS A 15 26.863 16.364 12.178 1.00 20.00 S ATOM 106 N SER A 16 22.015 16.523 11.439 1.00 20.00 N ATOM 107 CA SER A 16 20.662 17.062 11.475 1.00 20.00 C ATOM 108 C SER A 16 19.937 16.482 12.679 1.00 20.00 C ATOM 109 O SER A 16 19.988 15.270 12.909 1.00 20.00 O ATOM 110 CB SER A 16 19.902 16.738 10.184 1.00 20.00 C ATOM 111 OG SER A 16 18.587 17.263 10.220 1.00 20.00 O ATOM 112 N TRP A 17 19.268 17.345 13.441 1.00 20.00 N ATOM 113 CA TRP A 17 18.528 16.928 14.621 1.00 20.00 C ATOM 114 C TRP A 17 17.167 17.606 14.628 1.00 20.00 C ATOM 115 O TRP A 17 17.012 18.729 14.143 1.00 20.00 O ATOM 116 CB TRP A 17 19.289 17.260 15.913 1.00 20.00 C ATOM 117 CG TRP A 17 20.636 16.611 15.999 1.00 20.00 C ATOM 118 CD1 TRP A 17 21.824 17.129 15.573 1.00 20.00 C ATOM 119 CD2 TRP A 17 20.935 15.321 16.547 1.00 20.00 C ATOM 120 NE1 TRP A 17 22.844 16.242 15.821 1.00 20.00 N ATOM 121 CE2 TRP A 17 22.324 15.124 16.418 1.00 20.00 C ATOM 122 CE3 TRP A 17 20.162 14.314 17.134 1.00 20.00 C ATOM 123 CZ2 TRP A 17 22.957 13.962 16.854 1.00 20.00 C ATOM 124 CZ3 TRP A 17 20.792 13.161 17.566 1.00 20.00 C ATOM 125 CH2 TRP A 17 22.176 12.994 17.424 1.00 20.00 C ATOM 126 N TRP A 18 16.180 16.908 15.186 1.00 20.00 N ATOM 127 CA TRP A 18 14.819 17.435 15.265 1.00 20.00 C ATOM 128 C TRP A 18 14.110 16.759 16.426 1.00 20.00 C ATOM 129 O TRP A 18 13.974 15.531 16.436 1.00 20.00 O ATOM 130 CB TRP A 18 14.066 17.203 13.955 1.00 20.00 C ATOM 131 CG TRP A 18 12.661 17.723 13.967 1.00 20.00 C ATOM 132 CD1 TRP A 18 12.265 19.017 13.792 1.00 20.00 C ATOM 133 CD2 TRP A 18 11.464 16.960 14.159 1.00 20.00 C ATOM 134 NE1 TRP A 18 10.896 19.107 13.866 1.00 20.00 N ATOM 135 CE2 TRP A 18 10.381 17.857 14.090 1.00 20.00 C ATOM 136 CE3 TRP A 18 11.204 15.604 14.383 1.00 20.00 C ATOM 137 CZ2 TRP A 18 9.058 17.444 14.238 1.00 20.00 C ATOM 138 CZ3 TRP A 18 9.891 15.196 14.529 1.00 20.00 C ATOM 139 CH2 TRP A 18 8.835 16.113 14.456 1.00 20.00 C ATOM 140 N MET A 19 13.662 17.550 17.395 1.00 20.00 N ATOM 141 CA MET A 19 12.988 17.043 18.577 1.00 20.00 C ATOM 142 C MET A 19 11.475 17.191 18.417 1.00 20.00 C ATOM 143 O MET A 19 10.971 17.571 17.355 1.00 20.00 O ATOM 144 CB MET A 19 13.502 17.768 19.822 1.00 20.00 C ATOM 145 CG MET A 19 14.996 17.614 20.056 1.00 20.00 C ATOM 146 SD MET A 19 15.494 15.895 20.270 1.00 20.00 S ATOM 147 CE MET A 19 14.530 15.439 21.708 1.00 20.00 C ATOM 148 N MSE A 20 10.739 16.887 19.481 1.00 20.00 N ATOM 149 CA MSE A 20 9.285 16.988 19.464 1.00 20.00 C ATOM 150 C MSE A 20 8.814 18.257 20.165 1.00 20.00 C ATOM 151 O MSE A 20 7.665 18.671 20.014 1.00 20.00 O ATOM 152 CB MSE A 20 8.654 15.759 20.123 1.00 20.00 C ATOM 153 CG MSE A 20 8.981 14.445 19.432 1.00 20.00 C ATOM 154 SE MSE A 20 8.296 14.363 17.609 1.00 20.00 Se ATOM 155 CE MSE A 20 6.397 14.585 17.988 1.00 20.00 C ATOM 156 N GLY A 21 9.710 18.870 20.932 1.00 20.00 N ATOM 157 CA GLY A 21 9.413 20.089 21.662 1.00 20.00 C ATOM 158 C GLY A 21 9.486 19.963 23.169 1.00 20.00 C ATOM 159 O GLY A 21 9.470 20.991 23.861 1.00 20.00 O ATOM 160 N MSE A 22 9.567 18.753 23.713 1.00 20.00 N ATOM 161 CA MSE A 22 9.646 18.565 25.157 1.00 20.00 C ATOM 162 C MSE A 22 11.081 18.708 25.652 1.00 20.00 C ATOM 163 O MSE A 22 11.996 18.961 24.869 1.00 20.00 O ATOM 164 CB MSE A 22 9.087 17.197 25.551 1.00 20.00 C ATOM 165 CG MSE A 22 7.631 16.988 25.168 1.00 20.00 C ATOM 166 SE MSE A 22 6.439 18.289 25.998 1.00 20.00 Se ATOM 167 CE MSE A 22 6.809 17.888 27.869 1.00 20.00 C ATOM 168 N GLY A 23 11.271 18.543 26.959 1.00 20.00 N ATOM 169 CA GLY A 23 12.591 18.646 27.548 1.00 20.00 C ATOM 170 C GLY A 23 13.001 17.407 28.316 1.00 20.00 C ATOM 171 O GLY A 23 12.308 16.386 28.277 1.00 20.00 O ATOM 172 N GLY A 24 14.128 17.485 29.019 1.00 20.00 N ATOM 173 CA GLY A 24 14.607 16.358 29.793 1.00 20.00 C ATOM 174 C GLY A 24 15.404 15.340 29.013 1.00 20.00 C ATOM 175 O GLY A 24 15.538 14.198 29.465 1.00 20.00 O ATOM 176 N ILE A 25 15.939 15.714 27.854 1.00 20.00 N ATOM 177 CA ILE A 25 16.727 14.817 27.016 1.00 20.00 C ATOM 178 C ILE A 25 18.052 15.500 26.713 1.00 20.00 C ATOM 179 O ILE A 25 18.072 16.598 26.143 1.00 20.00 O ATOM 180 CB ILE A 25 15.997 14.449 25.713 1.00 20.00 C ATOM 181 CG1 ILE A 25 14.693 13.711 26.021 1.00 20.00 C ATOM 182 CG2 ILE A 25 16.894 13.606 24.819 1.00 20.00 C ATOM 183 CD1 ILE A 25 13.909 13.315 24.788 1.00 20.00 C ATOM 184 N LYS A 26 19.152 14.856 27.090 1.00 20.00 N ATOM 185 CA LYS A 26 20.491 15.381 26.868 1.00 20.00 C ATOM 186 C LYS A 26 21.243 14.486 25.893 1.00 20.00 C ATOM 187 O LYS A 26 21.134 13.257 25.952 1.00 20.00 O ATOM 188 CB LYS A 26 21.266 15.488 28.184 1.00 20.00 C ATOM 189 CG LYS A 26 20.617 16.399 29.214 1.00 20.00 C ATOM 190 CD LYS A 26 21.436 16.458 30.493 1.00 20.00 C ATOM 191 CE LYS A 26 20.788 17.368 31.523 1.00 20.00 C ATOM 192 NZ LYS A 26 21.579 17.436 32.782 1.00 20.00 N ATOM 193 N LYS A 27 22.006 15.109 24.997 1.00 20.00 N ATOM 194 CA LYS A 27 22.785 14.396 23.997 1.00 20.00 C ATOM 195 C LYS A 27 24.190 14.976 23.935 1.00 20.00 C ATOM 196 O LYS A 27 24.401 16.165 24.188 1.00 20.00 O ATOM 197 CB LYS A 27 22.128 14.470 22.610 1.00 20.00 C ATOM 198 CG LYS A 27 20.754 13.824 22.534 1.00 20.00 C ATOM 199 CD LYS A 27 20.167 13.936 21.136 1.00 20.00 C ATOM 200 CE LYS A 27 18.792 13.293 21.062 1.00 20.00 C ATOM 201 NZ LYS A 27 18.202 13.397 19.699 1.00 20.00 N ATOM 202 N MET A 28 25.151 14.120 23.594 1.00 20.00 N ATOM 203 CA MET A 28 26.549 14.507 23.488 1.00 20.00 C ATOM 204 C MET A 28 27.105 14.035 22.151 1.00 20.00 C ATOM 205 O MET A 28 26.448 13.313 21.396 1.00 20.00 O ATOM 206 CB MET A 28 27.380 13.932 24.645 1.00 20.00 C ATOM 207 CG MET A 28 26.945 14.409 26.021 1.00 20.00 C ATOM 208 SD MET A 28 27.060 16.199 26.206 1.00 20.00 S ATOM 209 CE MET A 28 28.809 16.457 25.918 1.00 20.00 C ATOM 210 N LYS A 29 28.336 14.456 21.863 1.00 20.00 N ATOM 211 CA LYS A 29 29.027 14.107 20.622 1.00 20.00 C ATOM 212 C LYS A 29 30.446 13.675 20.979 1.00 20.00 C ATOM 213 O LYS A 29 31.329 14.516 21.167 1.00 20.00 O ATOM 214 CB LYS A 29 29.033 15.278 19.644 1.00 20.00 C ATOM 215 CG LYS A 29 27.651 15.715 19.182 1.00 20.00 C ATOM 216 CD LYS A 29 27.737 16.882 18.212 1.00 20.00 C ATOM 217 CE LYS A 29 26.356 17.319 17.751 1.00 20.00 C ATOM 218 NZ LYS A 29 26.423 18.462 16.800 1.00 20.00 N ATOM 219 N GLY A 30 30.661 12.366 21.070 1.00 20.00 N ATOM 220 CA GLY A 30 31.969 11.848 21.405 1.00 20.00 C ATOM 221 C GLY A 30 32.947 11.947 20.249 1.00 20.00 C ATOM 222 O GLY A 30 32.606 12.298 19.119 1.00 20.00 O ATOM 223 N TRP A 31 34.202 11.626 20.552 1.00 20.00 N ATOM 224 CA TRP A 31 35.261 11.681 19.556 1.00 20.00 C ATOM 225 C TRP A 31 35.163 10.496 18.603 1.00 20.00 C ATOM 226 O TRP A 31 34.931 9.359 19.022 1.00 20.00 O ATOM 227 CB TRP A 31 36.631 11.695 20.234 1.00 20.00 C ATOM 228 CG TRP A 31 36.837 12.864 21.147 1.00 20.00 C ATOM 229 CD1 TRP A 31 36.546 12.925 22.478 1.00 20.00 C ATOM 230 CD2 TRP A 31 37.379 14.143 20.795 1.00 20.00 C ATOM 231 NE1 TRP A 31 36.873 14.163 22.978 1.00 20.00 N ATOM 232 CE2 TRP A 31 37.386 14.929 21.965 1.00 20.00 C ATOM 233 CE3 TRP A 31 37.858 14.700 19.606 1.00 20.00 C ATOM 234 CZ2 TRP A 31 37.854 16.242 21.980 1.00 20.00 C ATOM 235 CZ3 TRP A 31 38.322 16.003 19.622 1.00 20.00 C ATOM 236 CH2 TRP A 31 38.316 16.759 20.801 1.00 20.00 C ATOM 237 N GLY A 32 35.340 10.772 17.317 1.00 20.00 N ATOM 238 CA GLY A 32 35.284 9.712 16.321 1.00 20.00 C ATOM 239 C GLY A 32 33.856 9.311 16.034 1.00 20.00 C ATOM 240 O GLY A 32 32.990 10.162 15.813 1.00 20.00 O ATOM 241 N GLY A 33 33.602 8.005 16.037 1.00 20.00 N ATOM 242 CA GLY A 33 32.275 7.491 15.765 1.00 20.00 C ATOM 243 C GLY A 33 31.508 7.117 17.016 1.00 20.00 C ATOM 244 O GLY A 33 30.567 6.319 16.960 1.00 20.00 O ATOM 245 N MSE A 34 31.900 7.685 18.151 1.00 20.00 N ATOM 246 CA MSE A 34 31.243 7.394 19.419 1.00 20.00 C ATOM 247 C MSE A 34 30.089 8.356 19.677 1.00 20.00 C ATOM 248 O MSE A 34 30.269 9.574 19.668 1.00 20.00 O ATOM 249 CB MSE A 34 32.248 7.458 20.571 1.00 20.00 C ATOM 250 CG MSE A 34 33.401 6.476 20.444 1.00 20.00 C ATOM 251 SE MSE A 34 32.805 4.620 20.385 1.00 20.00 Se ATOM 252 CE MSE A 34 31.905 4.536 22.113 1.00 20.00 C ATOM 253 N ILE A 35 28.901 7.800 19.906 1.00 20.00 N ATOM 254 CA ILE A 35 27.697 8.578 20.172 1.00 20.00 C ATOM 255 C ILE A 35 27.039 8.025 21.427 1.00 20.00 C ATOM 256 O ILE A 35 26.804 6.816 21.528 1.00 20.00 O ATOM 257 CB ILE A 35 26.715 8.541 18.985 1.00 20.00 C ATOM 258 CG1 ILE A 35 27.362 9.136 17.733 1.00 20.00 C ATOM 259 CG2 ILE A 35 25.433 9.285 19.328 1.00 20.00 C ATOM 260 CD1 ILE A 35 26.462 9.128 16.517 1.00 20.00 C ATOM 261 N SER A 36 26.745 8.906 22.378 1.00 20.00 N ATOM 262 CA SER A 36 26.119 8.524 23.634 1.00 20.00 C ATOM 263 C SER A 36 24.636 8.872 23.616 1.00 20.00 C ATOM 264 O SER A 36 24.201 9.791 22.916 1.00 20.00 O ATOM 265 CB SER A 36 26.802 9.215 24.816 1.00 20.00 C ATOM 266 OG SER A 36 26.719 10.625 24.700 1.00 20.00 O ATOM 267 N TRP A 37 23.860 8.125 24.398 1.00 20.00 N ATOM 268 CA TRP A 37 22.422 8.327 24.493 1.00 20.00 C ATOM 269 C TRP A 37 21.991 8.204 25.946 1.00 20.00 C ATOM 270 O TRP A 37 22.500 7.353 26.682 1.00 20.00 O ATOM 271 CB TRP A 37 21.655 7.317 23.630 1.00 20.00 C ATOM 272 CG TRP A 37 21.984 7.400 22.171 1.00 20.00 C ATOM 273 CD1 TRP A 37 22.958 6.709 21.510 1.00 20.00 C ATOM 274 CD2 TRP A 37 21.339 8.220 21.190 1.00 20.00 C ATOM 275 NE1 TRP A 37 22.959 7.048 20.179 1.00 20.00 N ATOM 276 CE2 TRP A 37 21.975 7.975 19.956 1.00 20.00 C ATOM 277 CE3 TRP A 37 20.286 9.139 21.234 1.00 20.00 C ATOM 278 CZ2 TRP A 37 21.592 8.614 18.779 1.00 20.00 C ATOM 279 CZ3 TRP A 37 19.908 9.772 20.064 1.00 20.00 C ATOM 280 CH2 TRP A 37 20.559 9.507 18.853 1.00 20.00 C ATOM 281 N SER A 38 21.052 9.056 26.352 1.00 20.00 N ATOM 282 CA SER A 38 20.557 9.048 27.727 1.00 20.00 C ATOM 283 C SER A 38 19.151 9.631 27.725 1.00 20.00 C ATOM 284 O SER A 38 18.982 10.833 27.499 1.00 20.00 O ATOM 285 CB SER A 38 21.483 9.840 28.642 1.00 20.00 C ATOM 286 OG SER A 38 21.582 11.190 28.223 1.00 20.00 O ATOM 287 N TRP A 39 18.154 8.785 27.975 1.00 20.00 N ATOM 288 CA TRP A 39 16.762 9.204 28.004 1.00 20.00 C ATOM 289 C TRP A 39 16.080 8.624 29.234 1.00 20.00 C ATOM 290 O TRP A 39 16.558 7.663 29.843 1.00 20.00 O ATOM 291 CB TRP A 39 16.015 8.771 26.733 1.00 20.00 C ATOM 292 CG TRP A 39 15.907 7.284 26.576 1.00 20.00 C ATOM 293 CD1 TRP A 39 14.876 6.489 26.987 1.00 20.00 C ATOM 294 CD2 TRP A 39 16.866 6.412 25.965 1.00 20.00 C ATOM 295 NE1 TRP A 39 15.134 5.178 26.669 1.00 20.00 N ATOM 296 CE2 TRP A 39 16.349 5.104 26.041 1.00 20.00 C ATOM 297 CE3 TRP A 39 18.111 6.612 25.360 1.00 20.00 C ATOM 298 CZ2 TRP A 39 17.033 4.000 25.535 1.00 20.00 C ATOM 299 CZ3 TRP A 39 18.789 5.514 24.860 1.00 20.00 C ATOM 300 CH2 TRP A 39 18.249 4.226 24.950 1.00 20.00 C ATOM 301 N SER A 40 14.947 9.223 29.594 1.00 20.00 N ATOM 302 CA SER A 40 14.174 8.782 30.751 1.00 20.00 C ATOM 303 C SER A 40 12.720 9.167 30.536 1.00 20.00 C ATOM 304 O SER A 40 12.403 10.358 30.453 1.00 20.00 O ATOM 305 CB SER A 40 14.711 9.400 32.044 1.00 20.00 C ATOM 306 OG SER A 40 16.047 8.996 32.290 1.00 20.00 O ATOM 307 N SER A 41 11.847 8.162 30.451 1.00 20.00 N ATOM 308 CA SER A 41 10.412 8.355 30.237 1.00 20.00 C ATOM 309 C SER A 41 10.152 9.173 28.969 1.00 20.00 C ATOM 310 O SER A 41 9.568 10.258 28.999 1.00 20.00 O ATOM 311 CB SER A 41 9.753 9.003 31.461 1.00 20.00 C ATOM 312 OG SER A 41 10.188 10.340 31.635 1.00 20.00 O ATOM 313 N SER A 42 10.603 8.626 27.847 1.00 20.00 N ATOM 314 CA SER A 42 10.455 9.248 26.539 1.00 20.00 C ATOM 315 C SER A 42 9.555 8.384 25.659 1.00 20.00 C ATOM 316 O SER A 42 9.051 7.340 26.078 1.00 20.00 O ATOM 317 CB SER A 42 11.821 9.465 25.881 1.00 20.00 C ATOM 318 OG SER A 42 12.503 8.235 25.705 1.00 20.00 O ATOM 319 N GLY A 43 9.358 8.835 24.423 1.00 20.00 N ATOM 320 CA GLY A 43 8.527 8.114 23.479 1.00 20.00 C ATOM 321 C GLY A 43 9.300 7.587 22.288 1.00 20.00 C ATOM 322 O GLY A 43 10.473 7.222 22.413 1.00 20.00 O ATOM 323 N LYS A 44 8.651 7.540 21.127 1.00 20.00 N ATOM 324 CA LYS A 44 9.301 7.055 19.916 1.00 20.00 C ATOM 325 C LYS A 44 10.326 8.074 19.433 1.00 20.00 C ATOM 326 O LYS A 44 9.995 9.244 19.217 1.00 20.00 O ATOM 327 CB LYS A 44 8.261 6.782 18.833 1.00 20.00 C ATOM 328 CG LYS A 44 7.222 5.741 19.217 1.00 20.00 C ATOM 329 CD LYS A 44 6.221 5.519 18.095 1.00 20.00 C ATOM 330 CE LYS A 44 5.182 4.478 18.480 1.00 20.00 C ATOM 331 NZ LYS A 44 4.194 4.250 17.390 1.00 20.00 N ATOM 332 N MSE A 45 11.568 7.630 19.264 1.00 20.00 N ATOM 333 CA MSE A 45 12.641 8.506 18.808 1.00 20.00 C ATOM 334 C MSE A 45 13.400 7.886 17.640 1.00 20.00 C ATOM 335 O MSE A 45 13.705 6.693 17.649 1.00 20.00 O ATOM 336 CB MSE A 45 13.605 8.816 19.955 1.00 20.00 C ATOM 337 CG MSE A 45 12.973 9.561 21.120 1.00 20.00 C ATOM 338 SE MSE A 45 12.242 11.292 20.597 1.00 20.00 Se ATOM 339 CE MSE A 45 13.877 12.123 19.937 1.00 20.00 C ATOM 340 N TRP A 46 13.702 8.704 16.635 1.00 20.00 N ATOM 341 CA TRP A 46 14.425 8.252 15.456 1.00 20.00 C ATOM 342 C TRP A 46 15.388 9.343 15.010 1.00 20.00 C ATOM 343 O TRP A 46 15.245 10.514 15.371 1.00 20.00 O ATOM 344 CB TRP A 46 13.472 7.885 14.310 1.00 20.00 C ATOM 345 CG TRP A 46 12.536 6.763 14.642 1.00 20.00 C ATOM 346 CD1 TRP A 46 11.289 6.869 15.185 1.00 20.00 C ATOM 347 CD2 TRP A 46 12.773 5.362 14.452 1.00 20.00 C ATOM 348 NE1 TRP A 46 10.734 5.622 15.345 1.00 20.00 N ATOM 349 CE2 TRP A 46 11.625 4.680 14.902 1.00 20.00 C ATOM 350 CE3 TRP A 46 13.843 4.620 13.945 1.00 20.00 C ATOM 351 CZ2 TRP A 46 11.517 3.291 14.861 1.00 20.00 C ATOM 352 CZ3 TRP A 46 13.735 3.241 13.904 1.00 20.00 C ATOM 353 CH2 TRP A 46 12.580 2.592 14.360 1.00 20.00 C ATOM 354 N GLY A 47 16.376 8.942 14.215 1.00 20.00 N ATOM 355 CA GLY A 47 17.368 9.873 13.714 1.00 20.00 C ATOM 356 C GLY A 47 18.767 9.294 13.683 1.00 20.00 C ATOM 357 O GLY A 47 19.033 8.259 14.302 1.00 20.00 O ATOM 358 N GLY A 48 19.670 9.954 12.966 1.00 20.00 N ATOM 359 CA GLY A 48 21.037 9.478 12.877 1.00 20.00 C ATOM 360 C GLY A 48 21.826 10.297 11.875 1.00 20.00 C ATOM 361 O GLY A 48 21.420 11.396 11.493 1.00 20.00 O ATOM 362 N LYS A 49 22.960 9.741 11.459 1.00 20.00 N ATOM 363 CA LYS A 49 23.846 10.380 10.501 1.00 20.00 C ATOM 364 C LYS A 49 23.979 9.513 9.256 1.00 20.00 C ATOM 365 O LYS A 49 23.689 8.313 9.272 1.00 20.00 O ATOM 366 CB LYS A 49 25.231 10.641 11.109 1.00 20.00 C ATOM 367 CG LYS A 49 25.212 11.543 12.332 1.00 20.00 C ATOM 368 CD LYS A 49 26.613 11.758 12.881 1.00 20.00 C ATOM 369 CE LYS A 49 26.594 12.661 14.104 1.00 20.00 C ATOM 370 NZ LYS A 49 27.960 12.880 14.654 1.00 20.00 N ATOM 371 N GLY A 50 24.423 10.138 8.170 1.00 20.00 N ATOM 372 CA GLY A 50 24.601 9.443 6.909 1.00 20.00 C ATOM 373 C GLY A 50 25.997 9.590 6.335 1.00 20.00 C ATOM 374 O GLY A 50 26.809 10.362 6.844 1.00 20.00 O TER END """ pdb_poor="""\n CRYST1 41.392 28.519 38.664 90.00 90.00 90.00 P 1 SCALE1 0.024159 0.000000 0.000000 0.00000 SCALE2 0.000000 0.035064 0.000000 0.00000 SCALE3 0.000000 0.000000 0.025864 0.00000 ATOM 1 N TRP A 2 28.561 21.020 25.897 1.00 20.00 N ATOM 2 CA TRP A 2 27.109 21.152 25.866 1.00 20.00 C ATOM 3 C TRP A 2 26.681 22.283 24.936 1.00 20.00 C ATOM 4 O TRP A 2 26.767 23.458 25.292 1.00 20.00 O ATOM 5 CB TRP A 2 26.562 21.393 27.275 1.00 20.00 C ATOM 6 CG TRP A 2 27.062 22.656 27.905 1.00 20.00 C ATOM 7 CD1 TRP A 2 28.188 22.805 28.662 1.00 20.00 C ATOM 8 CD2 TRP A 2 26.453 23.951 27.833 1.00 20.00 C ATOM 9 NE1 TRP A 2 28.318 24.111 29.066 1.00 20.00 N ATOM 10 CE2 TRP A 2 27.266 24.836 28.570 1.00 20.00 C ATOM 11 CE3 TRP A 2 25.301 24.449 27.217 1.00 20.00 C ATOM 12 CZ2 TRP A 2 26.962 26.189 28.708 1.00 20.00 C ATOM 13 CZ3 TRP A 2 25.002 25.792 27.355 1.00 20.00 C ATOM 14 CH2 TRP A 2 25.829 26.647 28.094 1.00 20.00 C ATOM 15 N ILE A 3 26.220 21.919 23.741 1.00 20.00 N ATOM 16 CA ILE A 3 25.778 22.897 22.753 1.00 20.00 C ATOM 17 C ILE A 3 24.305 22.667 22.441 1.00 20.00 C ATOM 18 O ILE A 3 23.689 21.727 22.955 1.00 20.00 O ATOM 19 CB ILE A 3 26.631 22.824 21.474 1.00 20.00 C ATOM 20 CG1 ILE A 3 26.369 24.043 20.588 1.00 20.00 C ATOM 21 CG2 ILE A 3 26.345 21.536 20.716 1.00 20.00 C ATOM 22 CD1 ILE A 3 26.822 25.352 21.199 1.00 20.00 C ATOM 23 N SER A 4 23.735 23.522 21.599 1.00 20.00 N ATOM 24 CA SER A 4 22.336 23.413 21.217 1.00 20.00 C ATOM 25 C SER A 4 22.177 22.477 20.026 1.00 20.00 C ATOM 26 O SER A 4 23.065 22.362 19.176 1.00 20.00 O ATOM 27 CB SER A 4 21.759 24.789 20.879 1.00 20.00 C ATOM 28 OG SER A 4 21.759 25.635 22.015 1.00 20.00 O ATOM 29 N LYS A 5 21.031 21.804 19.973 1.00 20.00 N ATOM 30 CA LYS A 5 20.745 20.875 18.891 1.00 20.00 C ATOM 31 C LYS A 5 20.404 21.632 17.614 1.00 20.00 C ATOM 32 O LYS A 5 19.781 22.697 17.652 1.00 20.00 O ATOM 33 CB LYS A 5 19.593 19.946 19.274 1.00 20.00 C ATOM 34 CG LYS A 5 18.266 20.656 19.483 1.00 20.00 C ATOM 35 CD LYS A 5 17.474 20.738 18.188 1.00 20.00 C ATOM 36 CE LYS A 5 16.103 21.352 18.419 1.00 20.00 C ATOM 37 NZ LYS A 5 15.321 21.459 17.156 1.00 20.00 N ATOM 38 N GLY A 6 20.814 21.076 16.486 1.00 20.00 N ATOM 39 CA GLY A 6 20.555 21.699 15.205 1.00 20.00 C ATOM 40 C GLY A 6 21.422 21.090 14.124 1.00 20.00 C ATOM 41 O GLY A 6 22.201 20.167 14.360 1.00 20.00 O ATOM 42 N CYS A 7 21.264 21.635 12.923 1.00 20.00 N ATOM 43 CA CYS A 7 22.015 21.181 11.764 1.00 20.00 C ATOM 44 C CYS A 7 23.359 21.897 11.681 1.00 20.00 C ATOM 45 O CYS A 7 23.549 22.987 12.227 1.00 20.00 O ATOM 46 CB CYS A 7 21.217 21.411 10.480 1.00 20.00 C ATOM 47 SG CYS A 7 20.903 23.150 10.097 1.00 20.00 S ATOM 48 N GLY A 8 24.298 21.265 10.986 1.00 20.00 N ATOM 49 CA GLY A 8 25.623 21.837 10.839 1.00 20.00 C ATOM 50 C GLY A 8 26.555 20.862 10.147 1.00 20.00 C ATOM 51 O GLY A 8 26.113 19.908 9.506 1.00 20.00 O ATOM 52 N TYR A 9 27.853 21.123 10.292 1.00 20.00 N ATOM 53 CA TYR A 9 28.890 20.293 9.688 1.00 20.00 C ATOM 54 C TYR A 9 30.005 20.098 10.701 1.00 20.00 C ATOM 55 O TYR A 9 30.589 21.076 11.178 1.00 20.00 O ATOM 56 CB TYR A 9 29.434 20.929 8.404 1.00 20.00 C ATOM 57 CG TYR A 9 30.130 22.254 8.620 1.00 20.00 C ATOM 58 CD1 TYR A 9 29.422 23.448 8.572 1.00 20.00 C ATOM 59 CD2 TYR A 9 31.495 22.311 8.871 1.00 20.00 C ATOM 60 CE1 TYR A 9 30.053 24.661 8.768 1.00 20.00 C ATOM 61 CE2 TYR A 9 32.134 23.520 9.068 1.00 20.00 C ATOM 62 CZ TYR A 9 31.409 24.692 9.016 1.00 20.00 C ATOM 63 OH TYR A 9 32.042 25.898 9.213 1.00 20.00 O ATOM 64 N CYS A 10 30.299 18.841 11.028 1.00 20.00 N ATOM 65 CA CYS A 10 31.338 18.510 11.993 1.00 20.00 C ATOM 66 C CYS A 10 32.148 17.335 11.472 1.00 20.00 C ATOM 67 O CYS A 10 31.579 16.308 11.091 1.00 20.00 O ATOM 68 CB CYS A 10 30.738 18.174 13.364 1.00 20.00 C ATOM 69 SG CYS A 10 29.702 16.693 13.387 1.00 20.00 S ATOM 70 N SER A 11 33.474 17.495 11.457 1.00 20.00 N ATOM 71 CA SER A 11 34.405 16.462 10.995 1.00 20.00 C ATOM 72 C SER A 11 34.109 16.024 9.562 1.00 20.00 C ATOM 73 O SER A 11 34.378 14.882 9.184 1.00 20.00 O ATOM 74 CB SER A 11 34.408 15.250 11.933 1.00 20.00 C ATOM 75 OG SER A 11 34.882 15.594 13.223 1.00 20.00 O ATOM 76 N GLY A 12 33.557 16.928 8.756 1.00 20.00 N ATOM 77 CA GLY A 12 33.254 16.622 7.372 1.00 20.00 C ATOM 78 C GLY A 12 32.140 15.608 7.208 1.00 20.00 C ATOM 79 O GLY A 12 32.256 14.673 6.410 1.00 20.00 O ATOM 80 N SER A 13 31.055 15.782 7.959 1.00 20.00 N ATOM 81 CA SER A 13 29.927 14.866 7.895 1.00 20.00 C ATOM 82 C SER A 13 28.639 15.642 8.128 1.00 20.00 C ATOM 83 O SER A 13 28.621 16.640 8.853 1.00 20.00 O ATOM 84 CB SER A 13 30.059 13.735 8.922 1.00 20.00 C ATOM 85 OG SER A 13 31.187 12.922 8.645 1.00 20.00 O ATOM 86 N TRP A 14 27.564 15.171 7.503 1.00 20.00 N ATOM 87 CA TRP A 14 26.268 15.816 7.649 1.00 20.00 C ATOM 88 C TRP A 14 25.696 15.568 9.040 1.00 20.00 C ATOM 89 O TRP A 14 25.884 14.503 9.636 1.00 20.00 O ATOM 90 CB TRP A 14 25.295 15.308 6.585 1.00 20.00 C ATOM 91 CG TRP A 14 25.020 13.838 6.676 1.00 20.00 C ATOM 92 CD1 TRP A 14 25.713 12.835 6.064 1.00 20.00 C ATOM 93 CD2 TRP A 14 23.977 13.204 7.428 1.00 20.00 C ATOM 94 NE1 TRP A 14 25.166 11.617 6.385 1.00 20.00 N ATOM 95 CE2 TRP A 14 24.100 11.816 7.221 1.00 20.00 C ATOM 96 CE3 TRP A 14 22.952 13.676 8.253 1.00 20.00 C ATOM 97 CZ2 TRP A 14 23.236 10.895 7.811 1.00 20.00 C ATOM 98 CZ3 TRP A 14 22.096 12.760 8.838 1.00 20.00 C ATOM 99 CH2 TRP A 14 22.243 11.386 8.613 1.00 20.00 C ATOM 100 N CYS A 15 24.987 16.569 9.557 1.00 20.00 N ATOM 101 CA CYS A 15 24.369 16.490 10.872 1.00 20.00 C ATOM 102 C CYS A 15 23.009 17.168 10.830 1.00 20.00 C ATOM 103 O CYS A 15 22.864 18.252 10.258 1.00 20.00 O ATOM 104 CB CYS A 15 25.247 17.143 11.948 1.00 20.00 C ATOM 105 SG CYS A 15 25.488 18.924 11.747 1.00 20.00 S ATOM 106 N SER A 16 22.015 16.523 11.439 1.00 20.00 N ATOM 107 CA SER A 16 20.662 17.062 11.475 1.00 20.00 C ATOM 108 C SER A 16 19.937 16.482 12.679 1.00 20.00 C ATOM 109 O SER A 16 19.988 15.270 12.909 1.00 20.00 O ATOM 110 CB SER A 16 19.902 16.738 10.184 1.00 20.00 C ATOM 111 OG SER A 16 20.504 17.365 9.066 1.00 20.00 O ATOM 112 N TRP A 17 19.268 17.345 13.441 1.00 20.00 N ATOM 113 CA TRP A 17 18.528 16.928 14.621 1.00 20.00 C ATOM 114 C TRP A 17 17.167 17.606 14.628 1.00 20.00 C ATOM 115 O TRP A 17 17.012 18.729 14.143 1.00 20.00 O ATOM 116 CB TRP A 17 19.289 17.260 15.913 1.00 20.00 C ATOM 117 CG TRP A 17 19.526 18.726 16.109 1.00 20.00 C ATOM 118 CD1 TRP A 17 20.597 19.448 15.670 1.00 20.00 C ATOM 119 CD2 TRP A 17 18.673 19.650 16.795 1.00 20.00 C ATOM 120 NE1 TRP A 17 20.464 20.765 16.040 1.00 20.00 N ATOM 121 CE2 TRP A 17 19.291 20.915 16.732 1.00 20.00 C ATOM 122 CE3 TRP A 17 17.446 19.530 17.456 1.00 20.00 C ATOM 123 CZ2 TRP A 17 18.724 22.052 17.305 1.00 20.00 C ATOM 124 CZ3 TRP A 17 16.885 20.660 18.024 1.00 20.00 C ATOM 125 CH2 TRP A 17 17.524 21.905 17.945 1.00 20.00 C ATOM 126 N TRP A 18 16.180 16.908 15.186 1.00 20.00 N ATOM 127 CA TRP A 18 14.819 17.435 15.265 1.00 20.00 C ATOM 128 C TRP A 18 14.110 16.759 16.426 1.00 20.00 C ATOM 129 O TRP A 18 13.974 15.531 16.436 1.00 20.00 O ATOM 130 CB TRP A 18 14.066 17.203 13.955 1.00 20.00 C ATOM 131 CG TRP A 18 14.597 18.003 12.805 1.00 20.00 C ATOM 132 CD1 TRP A 18 14.213 19.258 12.433 1.00 20.00 C ATOM 133 CD2 TRP A 18 15.614 17.604 11.878 1.00 20.00 C ATOM 134 NE1 TRP A 18 14.925 19.664 11.331 1.00 20.00 N ATOM 135 CE2 TRP A 18 15.793 18.666 10.972 1.00 20.00 C ATOM 136 CE3 TRP A 18 16.391 16.450 11.728 1.00 20.00 C ATOM 137 CZ2 TRP A 18 16.715 18.611 9.928 1.00 20.00 C ATOM 138 CZ3 TRP A 18 17.306 16.397 10.692 1.00 20.00 C ATOM 139 CH2 TRP A 18 17.460 17.471 9.806 1.00 20.00 C ATOM 140 N MET A 19 13.662 17.550 17.395 1.00 20.00 N ATOM 141 CA MET A 19 12.988 17.043 18.577 1.00 20.00 C ATOM 142 C MET A 19 11.475 17.191 18.417 1.00 20.00 C ATOM 143 O MET A 19 10.971 17.571 17.355 1.00 20.00 O ATOM 144 CB MET A 19 13.502 17.768 19.822 1.00 20.00 C ATOM 145 CG MET A 19 13.189 19.255 19.846 1.00 20.00 C ATOM 146 SD MET A 19 11.520 19.607 20.429 1.00 20.00 S ATOM 147 CE MET A 19 11.207 21.180 19.633 1.00 20.00 C ATOM 148 N MSE A 20 10.739 16.887 19.481 1.00 20.00 N ATOM 149 CA MSE A 20 9.285 16.988 19.464 1.00 20.00 C ATOM 150 C MSE A 20 8.814 18.257 20.165 1.00 20.00 C ATOM 151 O MSE A 20 7.665 18.671 20.014 1.00 20.00 O ATOM 152 CB MSE A 20 8.654 15.759 20.123 1.00 20.00 C ATOM 153 CG MSE A 20 8.899 15.661 21.620 1.00 20.00 C ATOM 154 SE MSE A 20 8.439 13.910 22.344 1.00 20.00 Se ATOM 155 CE MSE A 20 10.144 13.008 22.062 1.00 20.00 C ATOM 156 N GLY A 21 9.710 18.870 20.932 1.00 20.00 N ATOM 157 CA GLY A 21 9.413 20.089 21.662 1.00 20.00 C ATOM 158 C GLY A 21 9.486 19.963 23.169 1.00 20.00 C ATOM 159 O GLY A 21 9.470 20.991 23.861 1.00 20.00 O ATOM 160 N MSE A 22 9.567 18.753 23.713 1.00 20.00 N ATOM 161 CA MSE A 22 9.646 18.565 25.157 1.00 20.00 C ATOM 162 C MSE A 22 11.081 18.708 25.652 1.00 20.00 C ATOM 163 O MSE A 22 11.996 18.961 24.869 1.00 20.00 O ATOM 164 CB MSE A 22 9.087 17.197 25.551 1.00 20.00 C ATOM 165 CG MSE A 22 9.930 16.023 25.080 1.00 20.00 C ATOM 166 SE MSE A 22 9.001 14.316 25.239 1.00 20.00 Se ATOM 167 CE MSE A 22 8.106 14.297 23.508 1.00 20.00 C ATOM 168 N GLY A 23 11.271 18.543 26.959 1.00 20.00 N ATOM 169 CA GLY A 23 12.591 18.646 27.548 1.00 20.00 C ATOM 170 C GLY A 23 13.001 17.407 28.316 1.00 20.00 C ATOM 171 O GLY A 23 12.308 16.386 28.277 1.00 20.00 O ATOM 172 N GLY A 24 14.128 17.485 29.019 1.00 20.00 N ATOM 173 CA GLY A 24 14.607 16.358 29.793 1.00 20.00 C ATOM 174 C GLY A 24 15.404 15.340 29.013 1.00 20.00 C ATOM 175 O GLY A 24 15.538 14.198 29.465 1.00 20.00 O ATOM 176 N ILE A 25 15.939 15.714 27.854 1.00 20.00 N ATOM 177 CA ILE A 25 16.727 14.817 27.016 1.00 20.00 C ATOM 178 C ILE A 25 18.052 15.500 26.713 1.00 20.00 C ATOM 179 O ILE A 25 18.072 16.598 26.143 1.00 20.00 O ATOM 180 CB ILE A 25 15.997 14.449 25.713 1.00 20.00 C ATOM 181 CG1 ILE A 25 15.655 15.710 24.918 1.00 20.00 C ATOM 182 CG2 ILE A 25 14.741 13.645 26.014 1.00 20.00 C ATOM 183 CD1 ILE A 25 16.786 16.207 24.043 1.00 20.00 C ATOM 184 N LYS A 26 19.152 14.856 27.090 1.00 20.00 N ATOM 185 CA LYS A 26 20.491 15.381 26.868 1.00 20.00 C ATOM 186 C LYS A 26 21.243 14.486 25.893 1.00 20.00 C ATOM 187 O LYS A 26 21.134 13.257 25.952 1.00 20.00 O ATOM 188 CB LYS A 26 21.266 15.488 28.184 1.00 20.00 C ATOM 189 CG LYS A 26 21.532 14.151 28.858 1.00 20.00 C ATOM 190 CD LYS A 26 22.848 13.550 28.392 1.00 20.00 C ATOM 191 CE LYS A 26 23.167 12.268 29.143 1.00 20.00 C ATOM 192 NZ LYS A 26 24.442 11.655 28.682 1.00 20.00 N ATOM 193 N LYS A 27 22.006 15.109 24.997 1.00 20.00 N ATOM 194 CA LYS A 27 22.785 14.396 23.997 1.00 20.00 C ATOM 195 C LYS A 27 24.190 14.976 23.935 1.00 20.00 C ATOM 196 O LYS A 27 24.401 16.165 24.188 1.00 20.00 O ATOM 197 CB LYS A 27 22.128 14.470 22.610 1.00 20.00 C ATOM 198 CG LYS A 27 22.049 15.873 22.030 1.00 20.00 C ATOM 199 CD LYS A 27 23.288 16.203 21.211 1.00 20.00 C ATOM 200 CE LYS A 27 23.161 17.562 20.544 1.00 20.00 C ATOM 201 NZ LYS A 27 24.376 17.909 19.755 1.00 20.00 N ATOM 202 N MET A 28 25.151 14.120 23.594 1.00 20.00 N ATOM 203 CA MET A 28 26.549 14.507 23.488 1.00 20.00 C ATOM 204 C MET A 28 27.105 14.035 22.151 1.00 20.00 C ATOM 205 O MET A 28 26.448 13.313 21.396 1.00 20.00 O ATOM 206 CB MET A 28 27.380 13.932 24.645 1.00 20.00 C ATOM 207 CG MET A 28 27.456 12.414 24.663 1.00 20.00 C ATOM 208 SD MET A 28 28.715 11.767 23.546 1.00 20.00 S ATOM 209 CE MET A 28 28.057 10.136 23.203 1.00 20.00 C ATOM 210 N LYS A 29 28.336 14.456 21.863 1.00 20.00 N ATOM 211 CA LYS A 29 29.027 14.107 20.622 1.00 20.00 C ATOM 212 C LYS A 29 30.446 13.675 20.979 1.00 20.00 C ATOM 213 O LYS A 29 31.329 14.516 21.167 1.00 20.00 O ATOM 214 CB LYS A 29 29.033 15.278 19.644 1.00 20.00 C ATOM 215 CG LYS A 29 29.808 16.494 20.128 1.00 20.00 C ATOM 216 CD LYS A 29 31.265 16.425 19.704 1.00 20.00 C ATOM 217 CE LYS A 29 32.014 17.689 20.094 1.00 20.00 C ATOM 218 NZ LYS A 29 33.449 17.628 19.704 1.00 20.00 N ATOM 219 N GLY A 30 30.661 12.366 21.070 1.00 20.00 N ATOM 220 CA GLY A 30 31.969 11.848 21.405 1.00 20.00 C ATOM 221 C GLY A 30 32.947 11.947 20.249 1.00 20.00 C ATOM 222 O GLY A 30 32.606 12.298 19.119 1.00 20.00 O ATOM 223 N TRP A 31 34.202 11.626 20.552 1.00 20.00 N ATOM 224 CA TRP A 31 35.261 11.681 19.556 1.00 20.00 C ATOM 225 C TRP A 31 35.163 10.496 18.603 1.00 20.00 C ATOM 226 O TRP A 31 34.931 9.359 19.022 1.00 20.00 O ATOM 227 CB TRP A 31 36.631 11.695 20.234 1.00 20.00 C ATOM 228 CG TRP A 31 36.912 10.468 21.046 1.00 20.00 C ATOM 229 CD1 TRP A 31 36.616 10.273 22.363 1.00 20.00 C ATOM 230 CD2 TRP A 31 37.545 9.266 20.593 1.00 20.00 C ATOM 231 NE1 TRP A 31 37.027 9.022 22.759 1.00 20.00 N ATOM 232 CE2 TRP A 31 37.600 8.384 21.691 1.00 20.00 C ATOM 233 CE3 TRP A 31 38.071 8.848 19.367 1.00 20.00 C ATOM 234 CZ2 TRP A 31 38.160 7.111 21.600 1.00 20.00 C ATOM 235 CZ3 TRP A 31 38.627 7.585 19.278 1.00 20.00 C ATOM 236 CH2 TRP A 31 38.667 6.731 20.388 1.00 20.00 C ATOM 237 N GLY A 32 35.340 10.772 17.317 1.00 20.00 N ATOM 238 CA GLY A 32 35.284 9.712 16.321 1.00 20.00 C ATOM 239 C GLY A 32 33.856 9.311 16.034 1.00 20.00 C ATOM 240 O GLY A 32 32.990 10.162 15.813 1.00 20.00 O ATOM 241 N GLY A 33 33.602 8.005 16.037 1.00 20.00 N ATOM 242 CA GLY A 33 32.275 7.491 15.765 1.00 20.00 C ATOM 243 C GLY A 33 31.508 7.117 17.016 1.00 20.00 C ATOM 244 O GLY A 33 30.567 6.319 16.960 1.00 20.00 O ATOM 245 N MSE A 34 31.900 7.685 18.151 1.00 20.00 N ATOM 246 CA MSE A 34 31.243 7.394 19.419 1.00 20.00 C ATOM 247 C MSE A 34 30.089 8.356 19.677 1.00 20.00 C ATOM 248 O MSE A 34 30.269 9.574 19.668 1.00 20.00 O ATOM 249 CB MSE A 34 32.248 7.458 20.571 1.00 20.00 C ATOM 250 CG MSE A 34 32.777 8.854 20.856 1.00 20.00 C ATOM 251 SE MSE A 34 34.331 8.843 22.035 1.00 20.00 Se ATOM 252 CE MSE A 34 35.730 8.647 20.691 1.00 20.00 C ATOM 253 N ILE A 35 28.901 7.800 19.906 1.00 20.00 N ATOM 254 CA ILE A 35 27.697 8.578 20.172 1.00 20.00 C ATOM 255 C ILE A 35 27.039 8.025 21.427 1.00 20.00 C ATOM 256 O ILE A 35 26.804 6.816 21.528 1.00 20.00 O ATOM 257 CB ILE A 35 26.715 8.541 18.985 1.00 20.00 C ATOM 258 CG1 ILE A 35 26.323 7.099 18.656 1.00 20.00 C ATOM 259 CG2 ILE A 35 27.323 9.220 17.767 1.00 20.00 C ATOM 260 CD1 ILE A 35 25.187 6.567 19.501 1.00 20.00 C ATOM 261 N SER A 36 26.745 8.906 22.378 1.00 20.00 N ATOM 262 CA SER A 36 26.119 8.524 23.634 1.00 20.00 C ATOM 263 C SER A 36 24.636 8.872 23.616 1.00 20.00 C ATOM 264 O SER A 36 24.201 9.791 22.916 1.00 20.00 O ATOM 265 CB SER A 36 26.802 9.215 24.816 1.00 20.00 C ATOM 266 OG SER A 36 28.150 8.795 24.943 1.00 20.00 O ATOM 267 N TRP A 37 23.860 8.125 24.398 1.00 20.00 N ATOM 268 CA TRP A 37 22.422 8.327 24.493 1.00 20.00 C ATOM 269 C TRP A 37 21.991 8.204 25.946 1.00 20.00 C ATOM 270 O TRP A 37 22.500 7.353 26.682 1.00 20.00 O ATOM 271 CB TRP A 37 21.655 7.317 23.630 1.00 20.00 C ATOM 272 CG TRP A 37 21.869 5.892 24.038 1.00 20.00 C ATOM 273 CD1 TRP A 37 22.845 5.049 23.590 1.00 20.00 C ATOM 274 CD2 TRP A 37 21.092 5.140 24.977 1.00 20.00 C ATOM 275 NE1 TRP A 37 22.723 3.821 24.192 1.00 20.00 N ATOM 276 CE2 TRP A 37 21.653 3.849 25.047 1.00 20.00 C ATOM 277 CE3 TRP A 37 19.974 5.432 25.764 1.00 20.00 C ATOM 278 CZ2 TRP A 37 21.136 2.854 25.874 1.00 20.00 C ATOM 279 CZ3 TRP A 37 19.462 4.443 26.584 1.00 20.00 C ATOM 280 CH2 TRP A 37 20.043 3.169 26.633 1.00 20.00 C ATOM 281 N SER A 38 21.052 9.056 26.352 1.00 20.00 N ATOM 282 CA SER A 38 20.557 9.048 27.727 1.00 20.00 C ATOM 283 C SER A 38 19.151 9.631 27.725 1.00 20.00 C ATOM 284 O SER A 38 18.982 10.833 27.499 1.00 20.00 O ATOM 285 CB SER A 38 21.483 9.840 28.642 1.00 20.00 C ATOM 286 OG SER A 38 22.763 9.238 28.717 1.00 20.00 O ATOM 287 N TRP A 39 18.154 8.785 27.975 1.00 20.00 N ATOM 288 CA TRP A 39 16.762 9.204 28.004 1.00 20.00 C ATOM 289 C TRP A 39 16.080 8.624 29.234 1.00 20.00 C ATOM 290 O TRP A 39 16.558 7.663 29.843 1.00 20.00 O ATOM 291 CB TRP A 39 16.015 8.771 26.733 1.00 20.00 C ATOM 292 CG TRP A 39 14.592 9.239 26.683 1.00 20.00 C ATOM 293 CD1 TRP A 39 13.475 8.495 26.932 1.00 20.00 C ATOM 294 CD2 TRP A 39 14.131 10.558 26.363 1.00 20.00 C ATOM 295 NE1 TRP A 39 12.349 9.269 26.788 1.00 20.00 N ATOM 296 CE2 TRP A 39 12.725 10.539 26.439 1.00 20.00 C ATOM 297 CE3 TRP A 39 14.773 11.753 26.022 1.00 20.00 C ATOM 298 CZ2 TRP A 39 11.948 11.668 26.186 1.00 20.00 C ATOM 299 CZ3 TRP A 39 13.999 12.872 25.769 1.00 20.00 C ATOM 300 CH2 TRP A 39 12.603 12.822 25.853 1.00 20.00 C ATOM 301 N SER A 40 14.947 9.223 29.594 1.00 20.00 N ATOM 302 CA SER A 40 14.174 8.782 30.751 1.00 20.00 C ATOM 303 C SER A 40 12.720 9.167 30.536 1.00 20.00 C ATOM 304 O SER A 40 12.403 10.358 30.453 1.00 20.00 O ATOM 305 CB SER A 40 14.711 9.400 32.044 1.00 20.00 C ATOM 306 OG SER A 40 14.527 10.805 32.057 1.00 20.00 O ATOM 307 N SER A 41 11.847 8.162 30.451 1.00 20.00 N ATOM 308 CA SER A 41 10.412 8.355 30.237 1.00 20.00 C ATOM 309 C SER A 41 10.152 9.173 28.969 1.00 20.00 C ATOM 310 O SER A 41 9.568 10.258 28.999 1.00 20.00 O ATOM 311 CB SER A 41 9.753 9.003 31.461 1.00 20.00 C ATOM 312 OG SER A 41 9.830 8.160 32.597 1.00 20.00 O ATOM 313 N SER A 42 10.603 8.626 27.847 1.00 20.00 N ATOM 314 CA SER A 42 10.455 9.248 26.539 1.00 20.00 C ATOM 315 C SER A 42 9.555 8.384 25.659 1.00 20.00 C ATOM 316 O SER A 42 9.051 7.340 26.078 1.00 20.00 O ATOM 317 CB SER A 42 11.821 9.465 25.881 1.00 20.00 C ATOM 318 OG SER A 42 12.607 10.378 26.628 1.00 20.00 O ATOM 319 N GLY A 43 9.358 8.835 24.423 1.00 20.00 N ATOM 320 CA GLY A 43 8.527 8.114 23.479 1.00 20.00 C ATOM 321 C GLY A 43 9.300 7.587 22.288 1.00 20.00 C ATOM 322 O GLY A 43 10.473 7.222 22.413 1.00 20.00 O ATOM 323 N LYS A 44 8.651 7.540 21.127 1.00 20.00 N ATOM 324 CA LYS A 44 9.301 7.055 19.916 1.00 20.00 C ATOM 325 C LYS A 44 10.326 8.074 19.433 1.00 20.00 C ATOM 326 O LYS A 44 9.995 9.244 19.217 1.00 20.00 O ATOM 327 CB LYS A 44 8.261 6.782 18.833 1.00 20.00 C ATOM 328 CG LYS A 44 7.516 8.020 18.361 1.00 20.00 C ATOM 329 CD LYS A 44 8.228 8.683 17.194 1.00 20.00 C ATOM 330 CE LYS A 44 7.428 9.857 16.652 1.00 20.00 C ATOM 331 NZ LYS A 44 8.125 10.530 15.522 1.00 20.00 N ATOM 332 N MSE A 45 11.568 7.630 19.264 1.00 20.00 N ATOM 333 CA MSE A 45 12.641 8.506 18.808 1.00 20.00 C ATOM 334 C MSE A 45 13.400 7.886 17.640 1.00 20.00 C ATOM 335 O MSE A 45 13.705 6.693 17.649 1.00 20.00 O ATOM 336 CB MSE A 45 13.605 8.816 19.955 1.00 20.00 C ATOM 337 CG MSE A 45 14.419 7.622 20.429 1.00 20.00 C ATOM 338 SE MSE A 45 15.320 7.954 22.127 1.00 20.00 Se ATOM 339 CE MSE A 45 13.898 7.395 23.337 1.00 20.00 C ATOM 340 N TRP A 46 13.702 8.704 16.635 1.00 20.00 N ATOM 341 CA TRP A 46 14.425 8.252 15.456 1.00 20.00 C ATOM 342 C TRP A 46 15.388 9.343 15.010 1.00 20.00 C ATOM 343 O TRP A 46 15.245 10.514 15.371 1.00 20.00 O ATOM 344 CB TRP A 46 13.472 7.885 14.310 1.00 20.00 C ATOM 345 CG TRP A 46 12.641 9.034 13.828 1.00 20.00 C ATOM 346 CD1 TRP A 46 11.417 9.415 14.296 1.00 20.00 C ATOM 347 CD2 TRP A 46 12.973 9.955 12.780 1.00 20.00 C ATOM 348 NE1 TRP A 46 10.967 10.515 13.606 1.00 20.00 N ATOM 349 CE2 TRP A 46 11.904 10.866 12.670 1.00 20.00 C ATOM 350 CE3 TRP A 46 14.070 10.096 11.926 1.00 20.00 C ATOM 351 CZ2 TRP A 46 11.899 11.904 11.740 1.00 20.00 C ATOM 352 CZ3 TRP A 46 14.065 11.127 11.003 1.00 20.00 C ATOM 353 CH2 TRP A 46 12.986 12.017 10.918 1.00 20.00 C ATOM 354 N GLY A 47 16.376 8.942 14.215 1.00 20.00 N ATOM 355 CA GLY A 47 17.368 9.873 13.714 1.00 20.00 C ATOM 356 C GLY A 47 18.767 9.294 13.683 1.00 20.00 C ATOM 357 O GLY A 47 19.033 8.259 14.302 1.00 20.00 O ATOM 358 N GLY A 48 19.670 9.954 12.966 1.00 20.00 N ATOM 359 CA GLY A 48 21.037 9.478 12.877 1.00 20.00 C ATOM 360 C GLY A 48 21.826 10.297 11.875 1.00 20.00 C ATOM 361 O GLY A 48 21.420 11.396 11.493 1.00 20.00 O ATOM 362 N LYS A 49 22.960 9.741 11.459 1.00 20.00 N ATOM 363 CA LYS A 49 23.846 10.380 10.501 1.00 20.00 C ATOM 364 C LYS A 49 23.979 9.513 9.256 1.00 20.00 C ATOM 365 O LYS A 49 23.689 8.313 9.272 1.00 20.00 O ATOM 366 CB LYS A 49 25.231 10.641 11.109 1.00 20.00 C ATOM 367 CG LYS A 49 25.993 9.380 11.483 1.00 20.00 C ATOM 368 CD LYS A 49 26.842 8.884 10.324 1.00 20.00 C ATOM 369 CE LYS A 49 27.686 7.687 10.730 1.00 20.00 C ATOM 370 NZ LYS A 49 28.507 7.176 9.598 1.00 20.00 N ATOM 371 N GLY A 50 24.423 10.138 8.170 1.00 20.00 N ATOM 372 CA GLY A 50 24.601 9.443 6.909 1.00 20.00 C ATOM 373 C GLY A 50 25.997 9.590 6.335 1.00 20.00 C ATOM 374 O GLY A 50 26.809 10.362 6.844 1.00 20.00 O TER END """ def exercise(i_pdb = 0, d_min=1.0, resolution_factor = 0.25): # t = mmtbx.refinement.real_space.setup_test( pdb_answer = pdb_answer, pdb_poor = pdb_poor, i_pdb = i_pdb, d_min = d_min, resolution_factor = resolution_factor) # ph = t.ph_poor for i in [1,2]: result = mmtbx.refinement.real_space.fit_residues.run( pdb_hierarchy = ph, vdw_radii = t.vdw, crystal_symmetry = t.crystal_symmetry, map_data = t.target_map, backbone_sample = True, rotatable_hd = t.rotatable_hd, rotamer_manager = t.rotamer_manager, sin_cos_table = t.sin_cos_table, mon_lib_srv = t.mon_lib_srv) ph = result.pdb_hierarchy result.pdb_hierarchy.write_pdb_file(file_name = "refined_%s.pdb"%str(i_pdb), crystal_symmetry = t.crystal_symmetry) # mmtbx.refinement.real_space.check_sites_match( ph_answer = t.ph_answer, ph_refined = result.pdb_hierarchy, exclude_atom_names = ["CE1","CE2","CD1","CD2"], tol = 0.4) if(__name__ == "__main__"): t0 = time.time() exercise() print("Time: %6.4f"%(time.time()-t0))