from __future__ import absolute_import, division, print_function import iotbx.pdb from cctbx.crystal import super_cell import mmtbx.model import libtbx.load_env from libtbx.utils import null_out import math pdb_str = """ CRYST1 21.937 4.866 23.477 90.00 107.08 90.00 P 1 21 1 2 ATOM 1 N GLY A 1 -9.009 4.612 6.102 1.00 16.77 N ATOM 2 CA GLY A 1 -9.052 4.207 4.651 1.00 16.57 C ATOM 3 C GLY A 1 -8.015 3.140 4.419 1.00 16.16 C ATOM 4 O GLY A 1 -7.523 2.521 5.381 1.00 16.78 O ATOM 5 N ASN A 2 -7.656 2.923 3.155 1.00 15.02 N ATOM 6 CA ASN A 2 -6.522 2.038 2.831 1.00 14.10 C ATOM 7 C ASN A 2 -5.241 2.537 3.427 1.00 13.13 C ATOM 8 O ASN A 2 -4.978 3.742 3.426 1.00 11.91 O ATOM 9 CB ASN A 2 -6.346 1.881 1.341 1.00 15.38 C ATOM 10 CG ASN A 2 -7.584 1.342 0.692 1.00 14.08 C ATOM 11 OD1 ASN A 2 -8.025 0.227 1.016 1.00 17.46 O ATOM 12 ND2 ASN A 2 -8.204 2.155 -0.169 1.00 11.72 N ATOM 13 N ASN A 3 -4.438 1.590 3.905 1.00 12.26 N ATOM 14 CA ASN A 3 -3.193 1.904 4.589 1.00 11.74 C ATOM 15 C ASN A 3 -1.955 1.332 3.895 1.00 11.10 C ATOM 16 O ASN A 3 -1.872 0.119 3.648 1.00 10.42 O ATOM 17 CB ASN A 3 -3.259 1.378 6.042 1.00 12.15 C ATOM 18 CG ASN A 3 -2.006 1.739 6.861 1.00 12.82 C ATOM 19 OD1 ASN A 3 -1.702 2.925 7.072 1.00 15.05 O ATOM 20 ND2 ASN A 3 -1.271 0.715 7.306 1.00 13.48 N ATOM 21 N GLN A 4 -1.005 2.228 3.598 1.00 10.29 N ATOM 22 CA GLN A 4 0.384 1.888 3.199 1.00 10.53 C ATOM 23 C GLN A 4 1.435 2.606 4.088 1.00 10.24 C ATOM 24 O GLN A 4 1.547 3.843 4.115 1.00 8.86 O ATOM 25 CB GLN A 4 0.656 2.148 1.711 1.00 9.80 C ATOM 26 CG GLN A 4 1.944 1.458 1.213 1.00 10.25 C ATOM 27 CD GLN A 4 2.504 2.044 -0.089 1.00 12.43 C ATOM 28 OE1 GLN A 4 2.744 3.268 -0.190 1.00 14.62 O ATOM 29 NE2 GLN A 4 2.750 1.161 -1.091 1.00 9.05 N ATOM 30 N GLN A 5 2.154 1.821 4.871 1.00 10.38 N ATOM 31 CA GLN A 5 3.270 2.361 5.640 1.00 11.39 C ATOM 32 C GLN A 5 4.594 1.768 5.172 1.00 11.52 C ATOM 33 O GLN A 5 4.768 0.546 5.054 1.00 12.05 O ATOM 34 CB GLN A 5 3.056 2.183 7.147 1.00 11.96 C ATOM 35 CG GLN A 5 1.829 2.950 7.647 1.00 10.81 C ATOM 36 CD GLN A 5 1.344 2.414 8.954 1.00 13.10 C ATOM 37 OE1 GLN A 5 0.774 1.325 9.002 1.00 10.65 O ATOM 38 NE2 GLN A 5 1.549 3.187 10.039 1.00 12.30 N ATOM 39 N ASN A 6 5.514 2.664 4.856 1.00 11.99 N ATOM 40 CA ASN A 6 6.831 2.310 4.318 1.00 12.30 C ATOM 41 C ASN A 6 7.854 2.761 5.324 1.00 13.40 C ATOM 42 O ASN A 6 8.219 3.943 5.374 1.00 13.92 O ATOM 43 CB ASN A 6 7.065 3.016 2.993 1.00 12.13 C ATOM 44 CG ASN A 6 5.961 2.735 2.003 1.00 12.77 C ATOM 45 OD1 ASN A 6 5.798 1.604 1.551 1.00 14.27 O ATOM 46 ND2 ASN A 6 5.195 3.747 1.679 1.00 10.07 N ATOM 47 N TYR A 7 8.292 1.817 6.147 1.00 14.70 N ATOM 48 CA TYR A 7 9.159 2.144 7.299 1.00 15.18 C ATOM 49 C TYR A 7 10.603 2.331 6.885 1.00 15.91 C ATOM 50 O TYR A 7 11.041 1.811 5.855 1.00 15.76 O ATOM 51 CB TYR A 7 9.061 1.065 8.369 1.00 15.35 C ATOM 52 CG TYR A 7 7.665 0.929 8.902 1.00 14.45 C ATOM 53 CD1 TYR A 7 6.771 0.021 8.327 1.00 15.68 C ATOM 54 CD2 TYR A 7 7.210 1.756 9.920 1.00 14.80 C ATOM 55 CE1 TYR A 7 5.480 -0.094 8.796 1.00 13.46 C ATOM 56 CE2 TYR A 7 5.904 1.649 10.416 1.00 14.33 C ATOM 57 CZ TYR A 7 5.047 0.729 9.831 1.00 15.09 C ATOM 58 OH TYR A 7 3.766 0.589 10.291 1.00 14.39 O ATOM 59 OXT TYR A 7 11.358 2.999 7.612 1.00 17.49 O TER 60 TYR A 7 HETATM 61 O HOH A 8 -6.471 5.227 7.124 1.00 22.62 O HETATM 62 O HOH A 9 10.431 1.858 3.216 1.00 19.71 O HETATM 63 O HOH A 10 -11.286 1.756 -1.468 1.00 17.08 O HETATM 64 O HOH A 11 11.808 4.179 9.970 1.00 23.99 O HETATM 65 O HOH A 12 13.605 1.327 9.198 1.00 26.17 O HETATM 66 O HOH A 13 -2.749 3.429 10.024 1.00 39.15 O HETATM 67 O HOH A 14 -1.500 0.682 10.967 1.00 43.49 O """ pdb_str_3q2c = """ CRYST1 83.308 27.817 48.257 90.00 111.65 90.00 C 1 2 1 SCALE1 0.012004 0.000000 0.004765 0.00000 SCALE2 0.000000 0.035949 0.000000 0.00000 SCALE3 0.000000 0.000000 0.022295 0.00000 ATOM 1 N PRO A 2 15.485 -5.578 -4.008 1.00106.63 N ATOM 2 CA PRO A 2 14.818 -5.574 -2.702 1.00103.27 C ATOM 3 C PRO A 2 15.479 -6.558 -1.746 1.00104.30 C ATOM 4 O PRO A 2 14.839 -7.506 -1.291 1.00110.99 O ATOM 5 CB PRO A 2 13.388 -6.036 -3.029 1.00106.01 C ATOM 6 CG PRO A 2 13.419 -6.509 -4.459 1.00103.99 C ATOM 7 CD PRO A 2 14.530 -5.765 -5.112 1.00108.07 C ATOM 8 N LEU A 3 16.755 -6.326 -1.457 1.00 76.14 N ATOM 9 CA LEU A 3 17.526 -7.192 -0.572 1.00 77.68 C ATOM 10 C LEU A 3 16.850 -7.375 0.789 1.00 80.25 C ATOM 11 O LEU A 3 16.086 -6.511 1.231 1.00 77.25 O ATOM 12 CB LEU A 3 18.939 -6.631 -0.382 1.00 78.55 C ATOM 13 CG LEU A 3 19.865 -6.560 -1.602 1.00 79.95 C ATOM 14 CD1 LEU A 3 19.359 -5.549 -2.630 1.00 79.02 C ATOM 15 CD2 LEU A 3 21.295 -6.233 -1.179 1.00 66.74 C ATOM 16 N PRO A 4 17.129 -8.506 1.458 1.00 98.25 N ATOM 17 CA PRO A 4 16.578 -8.793 2.789 1.00 98.84 C ATOM 18 C PRO A 4 16.895 -7.681 3.787 1.00 94.48 C ATOM 19 O PRO A 4 17.976 -7.091 3.713 1.00 94.28 O ATOM 20 CB PRO A 4 17.305 -10.081 3.194 1.00 98.59 C ATOM 21 CG PRO A 4 17.680 -10.724 1.906 1.00 92.99 C ATOM 22 CD PRO A 4 17.997 -9.593 0.973 1.00 92.73 C ATOM 23 N LYS A 5 15.969 -7.399 4.701 1.00 59.25 N ATOM 24 CA LYS A 5 16.211 -6.387 5.721 1.00 53.50 C ATOM 25 C LYS A 5 17.208 -6.898 6.753 1.00 51.59 C ATOM 26 O LYS A 5 17.223 -8.087 7.077 1.00 54.23 O ATOM 27 CB LYS A 5 14.905 -5.960 6.395 1.00 53.07 C ATOM 28 CG LYS A 5 14.225 -7.045 7.204 1.00 49.36 C ATOM 29 CD LYS A 5 12.845 -6.589 7.657 1.00 42.75 C ATOM 30 CE LYS A 5 12.167 -7.653 8.502 1.00 50.57 C ATOM 31 NZ LYS A 5 10.848 -7.202 9.030 1.00 51.11 N ATOM 32 N PRO A 6 18.049 -5.995 7.272 1.00 45.91 N ATOM 33 CA PRO A 6 19.118 -6.361 8.204 1.00 42.91 C ATOM 34 C PRO A 6 18.560 -6.628 9.589 1.00 40.34 C ATOM 35 O PRO A 6 17.359 -6.505 9.810 1.00 42.02 O ATOM 36 CB PRO A 6 19.991 -5.101 8.256 1.00 42.35 C ATOM 37 CG PRO A 6 19.398 -4.133 7.253 1.00 44.97 C ATOM 38 CD PRO A 6 17.988 -4.543 7.050 1.00 43.21 C ATOM 39 N THR A 7 19.438 -6.976 10.518 1.00 42.39 N ATOM 40 CA THR A 7 19.038 -7.191 11.895 1.00 37.75 C ATOM 41 C THR A 7 19.695 -6.130 12.757 1.00 33.81 C ATOM 42 O THR A 7 20.915 -6.056 12.828 1.00 41.62 O ATOM 43 CB THR A 7 19.462 -8.584 12.384 1.00 44.13 C ATOM 44 OG1 THR A 7 19.111 -9.563 11.397 1.00 51.90 O ATOM 45 CG2 THR A 7 18.779 -8.927 13.703 1.00 35.96 C ATOM 46 N LEU A 8 18.878 -5.303 13.398 1.00 26.28 N ATOM 47 CA LEU A 8 19.362 -4.217 14.243 1.00 27.06 C ATOM 48 C LEU A 8 19.041 -4.509 15.706 1.00 29.60 C ATOM 49 O LEU A 8 17.904 -4.829 16.053 1.00 29.31 O ATOM 50 CB LEU A 8 18.728 -2.890 13.799 1.00 25.14 C ATOM 51 CG LEU A 8 18.876 -1.599 14.614 1.00 20.65 C ATOM 52 CD1 LEU A 8 20.287 -1.050 14.606 1.00 18.33 C ATOM 53 CD2 LEU A 8 17.917 -0.559 14.063 1.00 26.48 C ATOM 54 N TRP A 9 20.045 -4.414 16.569 1.00 29.25 N ATOM 55 CA TRP A 9 19.808 -4.632 17.988 1.00 29.09 C ATOM 56 C TRP A 9 20.677 -3.722 18.855 1.00 31.04 C ATOM 57 O TRP A 9 21.518 -2.979 18.346 1.00 29.39 O ATOM 58 CB TRP A 9 20.005 -6.108 18.351 1.00 30.29 C ATOM 59 CG TRP A 9 21.430 -6.564 18.315 1.00 33.54 C ATOM 60 CD1 TRP A 9 22.255 -6.753 19.384 1.00 30.39 C ATOM 61 CD2 TRP A 9 22.202 -6.888 17.149 1.00 33.03 C ATOM 62 NE1 TRP A 9 23.494 -7.172 18.959 1.00 34.81 N ATOM 63 CE2 TRP A 9 23.486 -7.265 17.591 1.00 33.71 C ATOM 64 CE3 TRP A 9 21.933 -6.894 15.778 1.00 32.04 C ATOM 65 CZ2 TRP A 9 24.496 -7.644 16.711 1.00 35.53 C ATOM 66 CZ3 TRP A 9 22.937 -7.272 14.907 1.00 35.61 C ATOM 67 CH2 TRP A 9 24.204 -7.639 15.376 1.00 36.14 C ATOM 68 N ALA A 10 20.454 -3.773 20.164 1.00 32.99 N ATOM 69 CA ALA A 10 21.194 -2.937 21.093 1.00 31.63 C ATOM 70 C ALA A 10 21.880 -3.776 22.160 1.00 38.15 C ATOM 71 O ALA A 10 21.331 -4.776 22.631 1.00 39.89 O ATOM 72 CB ALA A 10 20.271 -1.933 21.737 1.00 36.46 C ATOM 73 N GLU A 11 23.084 -3.359 22.535 1.00 38.56 N ATOM 74 CA GLU A 11 23.835 -4.008 23.599 1.00 38.57 C ATOM 75 C GLU A 11 24.169 -2.984 24.673 1.00 40.20 C ATOM 76 O GLU A 11 24.746 -1.942 24.367 1.00 43.74 O ATOM 77 CB GLU A 11 25.121 -4.609 23.038 1.00 38.07 C ATOM 78 CG GLU A 11 24.885 -5.629 21.944 1.00 45.66 C ATOM 79 CD GLU A 11 26.164 -6.267 21.457 1.00 48.79 C ATOM 80 OE1 GLU A 11 27.231 -5.619 21.550 1.00 48.99 O ATOM 81 OE2 GLU A 11 26.102 -7.417 20.975 1.00 48.99 O ATOM 82 N PRO A 12 23.824 -3.275 25.940 1.00 34.15 N ATOM 83 CA PRO A 12 23.218 -4.519 26.436 1.00 37.83 C ATOM 84 C PRO A 12 21.748 -4.673 26.053 1.00 38.95 C ATOM 85 O PRO A 12 21.243 -5.797 26.031 1.00 42.06 O ATOM 86 CB PRO A 12 23.329 -4.383 27.962 1.00 38.94 C ATOM 87 CG PRO A 12 24.268 -3.232 28.198 1.00 40.87 C ATOM 88 CD PRO A 12 24.091 -2.329 27.034 1.00 33.86 C ATOM 89 N GLY A 13 21.071 -3.564 25.769 1.00 28.63 N ATOM 90 CA GLY A 13 19.665 -3.608 25.415 1.00 24.42 C ATOM 91 C GLY A 13 19.141 -2.262 24.969 1.00 24.18 C ATOM 92 O GLY A 13 19.877 -1.279 24.960 1.00 25.85 O ATOM 93 N SER A 14 17.864 -2.219 24.605 1.00 33.49 N ATOM 94 CA SER A 14 17.251 -1.006 24.075 1.00 35.19 C ATOM 95 C SER A 14 16.749 -0.065 25.167 1.00 35.94 C ATOM 96 O SER A 14 16.445 1.098 24.900 1.00 38.04 O ATOM 97 CB SER A 14 16.104 -1.361 23.135 1.00 38.06 C ATOM 98 OG SER A 14 15.141 -2.144 23.809 1.00 45.33 O ATOM 99 N VAL A 15 16.652 -0.564 26.393 1.00 27.57 N ATOM 100 CA VAL A 15 16.361 0.306 27.520 1.00 26.82 C ATOM 101 C VAL A 15 17.615 0.424 28.356 1.00 33.22 C ATOM 102 O VAL A 15 17.977 -0.515 29.060 1.00 41.09 O ATOM 103 CB VAL A 15 15.238 -0.241 28.417 1.00 30.18 C ATOM 104 CG1 VAL A 15 14.847 0.804 29.448 1.00 29.17 C ATOM 105 CG2 VAL A 15 14.025 -0.635 27.592 1.00 30.77 C ATOM 106 N ILE A 16 18.292 1.564 28.269 1.00 32.55 N ATOM 107 CA ILE A 16 19.470 1.784 29.094 1.00 36.32 C ATOM 108 C ILE A 16 19.362 3.074 29.909 1.00 36.86 C ATOM 109 O ILE A 16 18.959 4.119 29.404 1.00 34.13 O ATOM 110 CB ILE A 16 20.786 1.782 28.276 1.00 35.91 C ATOM 111 CG1 ILE A 16 21.013 3.138 27.620 1.00 36.74 C ATOM 112 CG2 ILE A 16 20.807 0.644 27.254 1.00 27.28 C ATOM 113 CD1 ILE A 16 22.472 3.471 27.470 1.00 42.86 C ATOM 114 N THR A 17 19.726 2.988 31.181 1.00 40.41 N ATOM 115 CA THR A 17 19.623 4.128 32.075 1.00 38.88 C ATOM 116 C THR A 17 20.483 5.283 31.582 1.00 36.89 C ATOM 117 O THR A 17 21.406 5.085 30.797 1.00 40.95 O ATOM 118 CB THR A 17 20.004 3.739 33.514 1.00 36.95 C ATOM 119 OG1 THR A 17 20.447 4.901 34.223 1.00 39.63 O ATOM 120 CG2 THR A 17 21.108 2.700 33.508 1.00 38.83 C ATOM 121 N GLN A 18 20.172 6.492 32.031 1.00 40.38 N ATOM 122 CA GLN A 18 20.881 7.665 31.544 1.00 39.76 C ATOM 123 C GLN A 18 22.315 7.697 32.043 1.00 43.39 C ATOM 124 O GLN A 18 22.597 7.309 33.173 1.00 46.10 O ATOM 125 CB GLN A 18 20.168 8.955 31.947 1.00 41.08 C ATOM 126 CG GLN A 18 20.554 10.126 31.058 1.00 45.15 C ATOM 127 CD GLN A 18 20.475 11.466 31.755 1.00 47.34 C ATOM 128 OE1 GLN A 18 20.137 11.552 32.940 1.00 47.59 O ATOM 129 NE2 GLN A 18 20.791 12.530 31.018 1.00 42.22 N ATOM 130 N GLY A 19 23.219 8.170 31.192 1.00 46.53 N ATOM 131 CA GLY A 19 24.621 8.268 31.547 1.00 39.90 C ATOM 132 C GLY A 19 25.368 6.992 31.227 1.00 40.68 C ATOM 133 O GLY A 19 26.584 7.003 31.057 1.00 46.08 O ATOM 134 N SER A 20 24.635 5.888 31.149 1.00 39.27 N ATOM 135 CA SER A 20 25.230 4.601 30.819 1.00 41.46 C ATOM 136 C SER A 20 25.448 4.469 29.316 1.00 40.29 C ATOM 137 O SER A 20 24.853 5.209 28.531 1.00 39.63 O ATOM 138 CB SER A 20 24.352 3.460 31.330 1.00 41.45 C ATOM 139 OG SER A 20 24.267 3.490 32.744 1.00 49.64 O ATOM 140 N PRO A 21 26.318 3.532 28.913 1.00 39.41 N ATOM 141 CA PRO A 21 26.610 3.306 27.497 1.00 37.40 C ATOM 142 C PRO A 21 25.640 2.329 26.843 1.00 37.33 C ATOM 143 O PRO A 21 24.987 1.522 27.514 1.00 39.50 O ATOM 144 CB PRO A 21 28.011 2.673 27.523 1.00 38.85 C ATOM 145 CG PRO A 21 28.473 2.737 28.960 1.00 38.49 C ATOM 146 CD PRO A 21 27.233 2.771 29.775 1.00 41.28 C ATOM 147 N VAL A 22 25.552 2.415 25.523 1.00 33.52 N ATOM 148 CA VAL A 22 24.875 1.405 24.730 1.00 32.93 C ATOM 149 C VAL A 22 25.457 1.444 23.329 1.00 29.93 C ATOM 150 O VAL A 22 25.881 2.492 22.852 1.00 34.04 O ATOM 151 CB VAL A 22 23.347 1.613 24.682 1.00 31.65 C ATOM 152 CG1 VAL A 22 23.009 2.948 24.054 1.00 30.11 C ATOM 153 CG2 VAL A 22 22.687 0.481 23.913 1.00 28.87 C ATOM 154 N THR A 23 25.499 0.293 22.679 1.00 23.69 N ATOM 155 CA THR A 23 25.987 0.227 21.321 1.00 26.16 C ATOM 156 C THR A 23 24.894 -0.331 20.423 1.00 28.36 C ATOM 157 O THR A 23 24.357 -1.406 20.676 1.00 31.25 O ATOM 158 CB THR A 23 27.244 -0.653 21.228 1.00 25.03 C ATOM 159 OG1 THR A 23 28.208 -0.209 22.189 1.00 29.25 O ATOM 160 CG2 THR A 23 27.848 -0.572 19.844 1.00 27.87 C ATOM 161 N LEU A 24 24.546 0.411 19.382 1.00 38.96 N ATOM 162 CA LEU A 24 23.614 -0.106 18.393 1.00 40.23 C ATOM 163 C LEU A 24 24.379 -0.955 17.386 1.00 39.39 C ATOM 164 O LEU A 24 25.516 -0.644 17.033 1.00 39.33 O ATOM 165 CB LEU A 24 22.869 1.029 17.697 1.00 38.06 C ATOM 166 CG LEU A 24 22.079 1.925 18.645 1.00 37.89 C ATOM 167 CD1 LEU A 24 21.022 2.692 17.878 1.00 36.61 C ATOM 168 CD2 LEU A 24 21.434 1.092 19.735 1.00 37.89 C ATOM 169 N ARG A 25 23.748 -2.031 16.934 1.00 35.06 N ATOM 170 CA ARG A 25 24.406 -2.997 16.069 1.00 35.31 C ATOM 171 C ARG A 25 23.493 -3.374 14.914 1.00 34.80 C ATOM 172 O ARG A 25 22.292 -3.542 15.104 1.00 35.61 O ATOM 173 CB ARG A 25 24.762 -4.247 16.873 1.00 38.69 C ATOM 174 CG ARG A 25 25.688 -3.991 18.048 1.00 36.05 C ATOM 175 CD ARG A 25 27.081 -3.703 17.551 1.00 37.65 C ATOM 176 NE ARG A 25 27.493 -4.711 16.582 1.00 39.66 N ATOM 177 CZ ARG A 25 28.189 -5.800 16.889 1.00 45.65 C ATOM 178 NH1 ARG A 25 28.568 -6.020 18.143 1.00 42.47 N ATOM 179 NH2 ARG A 25 28.513 -6.666 15.939 1.00 46.19 N ATOM 180 N CYS A 26 24.066 -3.507 13.721 1.00 34.47 N ATOM 181 CA CYS A 26 23.309 -3.906 12.539 1.00 32.24 C ATOM 182 C CYS A 26 24.093 -4.927 11.723 1.00 39.91 C ATOM 183 O CYS A 26 25.233 -4.675 11.340 1.00 45.76 O ATOM 184 CB CYS A 26 22.987 -2.683 11.680 1.00 32.03 C ATOM 185 SG CYS A 26 22.107 -3.044 10.140 1.00 37.65 S ATOM 186 N GLN A 27 23.489 -6.085 11.472 1.00 54.55 N ATOM 187 CA GLN A 27 24.137 -7.126 10.679 1.00 57.28 C ATOM 188 C GLN A 27 23.205 -7.630 9.584 1.00 61.63 C ATOM 189 O GLN A 27 22.076 -8.036 9.863 1.00 69.61 O ATOM 190 CB GLN A 27 24.575 -8.285 11.574 1.00 62.26 C ATOM 191 CG GLN A 27 25.415 -9.338 10.863 1.00 67.17 C ATOM 192 CD GLN A 27 25.928 -10.416 11.801 1.00 72.17 C ATOM 193 OE1 GLN A 27 26.616 -10.128 12.785 1.00 68.28 O ATOM 194 NE2 GLN A 27 25.601 -11.669 11.496 1.00 77.49 N ATOM 195 N GLY A 28 23.683 -7.619 8.342 1.00 46.31 N ATOM 196 CA GLY A 28 22.832 -7.927 7.205 1.00 48.44 C ATOM 197 C GLY A 28 23.205 -9.140 6.373 1.00 57.20 C ATOM 198 O GLY A 28 22.460 -10.118 6.322 1.00 58.11 O ATOM 199 N SER A 29 24.352 -9.079 5.704 1.00 70.60 N ATOM 200 CA SER A 29 24.746 -10.139 4.781 1.00 71.88 C ATOM 201 C SER A 29 26.257 -10.354 4.710 1.00 85.24 C ATOM 202 O SER A 29 26.774 -11.339 5.238 1.00 88.84 O ATOM 203 CB SER A 29 24.200 -9.851 3.384 1.00 68.45 C ATOM 204 OG SER A 29 24.923 -10.575 2.408 1.00 70.32 O ATOM 205 N LEU A 30 26.958 -9.436 4.047 1.00 82.21 N ATOM 206 CA LEU A 30 28.400 -9.557 3.850 1.00 88.27 C ATOM 207 C LEU A 30 29.134 -9.384 5.173 1.00105.96 C ATOM 208 O LEU A 30 28.504 -9.234 6.218 1.00111.16 O ATOM 209 CB LEU A 30 28.890 -8.526 2.834 1.00 83.42 C ATOM 210 CG LEU A 30 30.281 -8.731 2.241 1.00 85.42 C ATOM 211 CD1 LEU A 30 30.333 -10.038 1.465 1.00 83.93 C ATOM 212 CD2 LEU A 30 30.647 -7.552 1.359 1.00 80.69 C ATOM 213 N GLU A 31 30.464 -9.398 5.126 1.00174.21 N ATOM 214 CA GLU A 31 31.276 -9.294 6.338 1.00180.00 C ATOM 215 C GLU A 31 31.178 -7.910 6.976 1.00176.97 C ATOM 216 O GLU A 31 30.961 -7.792 8.181 1.00178.75 O ATOM 217 CB GLU A 31 32.742 -9.637 6.041 1.00190.24 C ATOM 218 CG GLU A 31 33.613 -9.846 7.283 1.00198.59 C ATOM 219 CD GLU A 31 35.056 -10.194 6.941 1.00215.78 C ATOM 220 OE1 GLU A 31 35.631 -9.561 6.029 1.00215.57 O ATOM 221 OE2 GLU A 31 35.619 -11.097 7.594 1.00220.02 O ATOM 222 N THR A 32 31.330 -6.867 6.163 1.00184.84 N ATOM 223 CA THR A 32 31.342 -5.495 6.668 1.00177.96 C ATOM 224 C THR A 32 31.050 -4.462 5.582 1.00166.46 C ATOM 225 O THR A 32 30.617 -4.804 4.479 1.00159.76 O ATOM 226 CB THR A 32 32.725 -5.129 7.290 1.00174.76 C ATOM 227 OG1 THR A 32 33.778 -5.505 6.390 1.00188.26 O ATOM 228 CG2 THR A 32 32.938 -5.814 8.633 1.00163.04 C ATOM 229 N GLN A 33 31.240 -3.195 5.945 1.00150.13 N ATOM 230 CA GLN A 33 31.560 -2.112 5.001 1.00151.57 C ATOM 231 C GLN A 33 30.466 -1.213 4.408 1.00148.98 C ATOM 232 O GLN A 33 30.793 -0.177 3.823 1.00156.27 O ATOM 233 CB GLN A 33 32.458 -2.613 3.862 1.00154.21 C ATOM 234 CG GLN A 33 31.745 -2.829 2.519 1.00162.95 C ATOM 235 CD GLN A 33 32.724 -2.844 1.365 1.00169.47 C ATOM 236 OE1 GLN A 33 33.850 -2.371 1.504 1.00171.83 O ATOM 237 NE2 GLN A 33 32.306 -3.385 0.224 1.00167.22 N ATOM 238 N GLU A 34 29.197 -1.583 4.523 1.00 71.44 N ATOM 239 CA GLU A 34 28.141 -0.743 3.960 1.00 63.74 C ATOM 240 C GLU A 34 26.872 -0.741 4.798 1.00 52.69 C ATOM 241 O GLU A 34 25.837 -1.226 4.363 1.00 54.38 O ATOM 242 CB GLU A 34 27.831 -1.156 2.517 1.00 72.37 C ATOM 243 CG GLU A 34 28.723 -0.498 1.472 1.00 81.89 C ATOM 244 CD GLU A 34 28.332 0.943 1.183 1.00 85.22 C ATOM 245 OE1 GLU A 34 28.419 1.788 2.102 1.00 78.83 O ATOM 246 OE2 GLU A 34 27.939 1.227 0.030 1.00 82.48 O ATOM 247 N TYR A 35 26.960 -0.182 6.000 1.00 47.54 N ATOM 248 CA TYR A 35 25.799 -0.043 6.871 1.00 42.81 C ATOM 249 C TYR A 35 25.445 1.426 7.037 1.00 42.17 C ATOM 250 O TYR A 35 26.319 2.287 6.965 1.00 46.78 O ATOM 251 CB TYR A 35 26.067 -0.674 8.245 1.00 43.61 C ATOM 252 CG TYR A 35 26.275 -2.168 8.198 1.00 46.41 C ATOM 253 CD1 TYR A 35 27.552 -2.716 8.230 1.00 47.05 C ATOM 254 CD2 TYR A 35 25.192 -3.033 8.110 1.00 44.63 C ATOM 255 CE1 TYR A 35 27.742 -4.089 8.177 1.00 52.72 C ATOM 256 CE2 TYR A 35 25.371 -4.401 8.056 1.00 48.98 C ATOM 257 CZ TYR A 35 26.645 -4.925 8.088 1.00 53.69 C ATOM 258 OH TYR A 35 26.816 -6.291 8.033 1.00 63.69 O ATOM 259 N HIS A 36 24.164 1.717 7.248 1.00 46.76 N ATOM 260 CA HIS A 36 23.748 3.077 7.582 1.00 44.97 C ATOM 261 C HIS A 36 22.618 3.086 8.599 1.00 37.19 C ATOM 262 O HIS A 36 21.584 2.464 8.389 1.00 35.70 O ATOM 263 CB HIS A 36 23.332 3.868 6.339 1.00 49.45 C ATOM 264 CG HIS A 36 22.770 5.219 6.656 1.00 49.72 C ATOM 265 ND1 HIS A 36 21.476 5.578 6.351 1.00 43.69 N ATOM 266 CD2 HIS A 36 23.319 6.287 7.284 1.00 53.80 C ATOM 267 CE1 HIS A 36 21.256 6.817 6.759 1.00 42.94 C ATOM 268 NE2 HIS A 36 22.357 7.266 7.333 1.00 47.39 N ATOM 269 N LEU A 37 22.834 3.799 9.699 1.00 32.51 N ATOM 270 CA LEU A 37 21.846 3.928 10.757 1.00 30.38 C ATOM 271 C LEU A 37 21.170 5.287 10.662 1.00 33.63 C ATOM 272 O LEU A 37 21.786 6.254 10.216 1.00 37.58 O ATOM 273 CB LEU A 37 22.518 3.790 12.123 1.00 25.75 C ATOM 274 CG LEU A 37 21.576 3.843 13.328 1.00 30.26 C ATOM 275 CD1 LEU A 37 20.706 2.600 13.381 1.00 28.08 C ATOM 276 CD2 LEU A 37 22.358 3.998 14.621 1.00 31.13 C ATOM 277 N TYR A 38 19.905 5.360 11.072 1.00 30.74 N ATOM 278 CA TYR A 38 19.185 6.635 11.102 1.00 30.03 C ATOM 279 C TYR A 38 18.015 6.636 12.092 1.00 27.68 C ATOM 280 O TYR A 38 17.517 5.581 12.475 1.00 27.73 O ATOM 281 CB TYR A 38 18.711 7.043 9.696 1.00 29.92 C ATOM 282 CG TYR A 38 17.588 6.206 9.127 1.00 31.24 C ATOM 283 CD1 TYR A 38 16.265 6.616 9.246 1.00 34.90 C ATOM 284 CD2 TYR A 38 17.848 5.009 8.464 1.00 31.67 C ATOM 285 CE1 TYR A 38 15.232 5.859 8.737 1.00 29.06 C ATOM 286 CE2 TYR A 38 16.823 4.244 7.947 1.00 32.77 C ATOM 287 CZ TYR A 38 15.512 4.674 8.088 1.00 35.23 C ATOM 288 OH TYR A 38 14.477 3.919 7.571 1.00 34.61 O ATOM 289 N ARG A 39 17.608 7.828 12.517 1.00 28.24 N ATOM 290 CA ARG A 39 16.421 8.006 13.347 1.00 28.17 C ATOM 291 C ARG A 39 15.389 8.729 12.496 1.00 31.77 C ATOM 292 O ARG A 39 15.735 9.663 11.771 1.00 32.15 O ATOM 293 CB ARG A 39 16.763 8.832 14.580 1.00 27.17 C ATOM 294 CG ARG A 39 15.653 8.928 15.591 1.00 29.00 C ATOM 295 CD ARG A 39 16.145 9.583 16.871 1.00 30.23 C ATOM 296 NE ARG A 39 16.606 10.951 16.654 1.00 32.06 N ATOM 297 CZ ARG A 39 16.931 11.791 17.633 1.00 32.54 C ATOM 298 NH1 ARG A 39 16.845 11.397 18.897 1.00 29.97 N ATOM 299 NH2 ARG A 39 17.337 13.023 17.350 1.00 32.83 N ATOM 300 N GLU A 40 14.124 8.324 12.598 1.00 46.55 N ATOM 301 CA GLU A 40 13.155 8.620 11.536 1.00 55.06 C ATOM 302 C GLU A 40 12.334 9.922 11.544 1.00 59.80 C ATOM 303 O GLU A 40 12.095 10.498 10.473 1.00 66.32 O ATOM 304 CB GLU A 40 12.236 7.424 11.298 1.00 59.85 C ATOM 305 CG GLU A 40 11.478 6.961 12.514 1.00 52.88 C ATOM 306 CD GLU A 40 10.633 5.749 12.203 1.00 58.68 C ATOM 307 OE1 GLU A 40 9.395 5.849 12.328 1.00 57.20 O ATOM 308 OE2 GLU A 40 11.205 4.710 11.797 1.00 58.00 O ATOM 309 N LYS A 41 11.893 10.381 12.710 1.00 35.99 N ATOM 310 CA LYS A 41 11.136 11.626 12.766 1.00 34.46 C ATOM 311 C LYS A 41 12.076 12.779 13.053 1.00 33.38 C ATOM 312 O LYS A 41 11.731 13.946 12.867 1.00 31.03 O ATOM 313 CB LYS A 41 10.054 11.563 13.841 1.00 38.44 C ATOM 314 CG LYS A 41 9.027 10.461 13.647 1.00 36.85 C ATOM 315 CD LYS A 41 8.202 10.692 12.405 1.00 43.50 C ATOM 316 CE LYS A 41 7.190 9.575 12.186 1.00 50.50 C ATOM 317 NZ LYS A 41 6.189 9.525 13.290 1.00 59.24 N ATOM 318 N LYS A 42 13.282 12.438 13.481 1.00 31.87 N ATOM 319 CA LYS A 42 14.250 13.444 13.846 1.00 33.15 C ATOM 320 C LYS A 42 15.648 12.878 13.675 1.00 37.79 C ATOM 321 O LYS A 42 15.975 11.844 14.255 1.00 39.53 O ATOM 322 CB LYS A 42 14.007 13.869 15.292 1.00 38.19 C ATOM 323 CG LYS A 42 14.814 15.078 15.736 1.00 40.43 C ATOM 324 CD LYS A 42 14.424 15.513 17.137 1.00 35.80 C ATOM 325 CE LYS A 42 15.327 16.626 17.627 1.00 47.09 C ATOM 326 NZ LYS A 42 15.045 16.996 19.037 1.00 50.00 N ATOM 327 N THR A 43 16.470 13.552 12.873 1.00 53.64 N ATOM 328 CA THR A 43 17.815 13.060 12.574 1.00 52.24 C ATOM 329 C THR A 43 18.658 12.961 13.835 1.00 45.99 C ATOM 330 O THR A 43 18.635 13.857 14.678 1.00 48.01 O ATOM 331 CB THR A 43 18.561 13.952 11.552 1.00 56.40 C ATOM 332 OG1 THR A 43 18.721 15.270 12.088 1.00 65.94 O ATOM 333 CG2 THR A 43 17.807 14.028 10.230 1.00 59.69 C ATOM 334 N ALA A 44 19.395 11.863 13.958 1.00 37.33 N ATOM 335 CA ALA A 44 20.262 11.640 15.106 1.00 34.09 C ATOM 336 C ALA A 44 21.690 12.036 14.767 1.00 38.95 C ATOM 337 O ALA A 44 22.459 11.235 14.237 1.00 41.38 O ATOM 338 CB ALA A 44 20.204 10.188 15.541 1.00 33.35 C ATOM 339 N LEU A 45 22.042 13.275 15.084 1.00 45.66 N ATOM 340 CA LEU A 45 23.336 13.829 14.706 1.00 43.44 C ATOM 341 C LEU A 45 24.516 12.986 15.176 1.00 43.29 C ATOM 342 O LEU A 45 25.550 12.938 14.512 1.00 46.95 O ATOM 343 CB LEU A 45 23.460 15.255 15.238 1.00 46.67 C ATOM 344 CG LEU A 45 22.368 16.200 14.736 1.00 44.45 C ATOM 345 CD1 LEU A 45 21.996 17.225 15.800 1.00 49.95 C ATOM 346 CD2 LEU A 45 22.794 16.871 13.440 1.00 42.68 C ATOM 347 N TRP A 46 24.364 12.318 16.314 1.00 36.12 N ATOM 348 CA TRP A 46 25.473 11.575 16.904 1.00 37.97 C ATOM 349 C TRP A 46 25.958 10.446 15.999 1.00 37.72 C ATOM 350 O TRP A 46 27.079 9.960 16.143 1.00 41.25 O ATOM 351 CB TRP A 46 25.087 11.025 18.276 1.00 39.53 C ATOM 352 CG TRP A 46 24.063 9.946 18.210 1.00 38.49 C ATOM 353 CD1 TRP A 46 22.709 10.086 18.346 1.00 34.41 C ATOM 354 CD2 TRP A 46 24.304 8.554 17.983 1.00 36.17 C ATOM 355 NE1 TRP A 46 22.095 8.864 18.217 1.00 32.14 N ATOM 356 CE2 TRP A 46 23.052 7.906 17.996 1.00 33.24 C ATOM 357 CE3 TRP A 46 25.458 7.789 17.773 1.00 36.92 C ATOM 358 CZ2 TRP A 46 22.922 6.532 17.806 1.00 31.14 C ATOM 359 CZ3 TRP A 46 25.326 6.422 17.585 1.00 34.54 C ATOM 360 CH2 TRP A 46 24.066 5.809 17.602 1.00 31.53 C ATOM 361 N ILE A 47 25.114 10.034 15.064 1.00 30.79 N ATOM 362 CA ILE A 47 25.471 8.967 14.139 1.00 31.33 C ATOM 363 C ILE A 47 26.510 9.442 13.137 1.00 34.42 C ATOM 364 O ILE A 47 27.372 8.676 12.711 1.00 36.09 O ATOM 365 CB ILE A 47 24.238 8.463 13.359 1.00 32.97 C ATOM 366 CG1 ILE A 47 23.143 8.017 14.334 1.00 29.18 C ATOM 367 CG2 ILE A 47 24.632 7.350 12.396 1.00 28.55 C ATOM 368 CD1 ILE A 47 21.946 7.380 13.682 1.00 25.77 C ATOM 369 N THR A 48 26.422 10.715 12.764 1.00 46.35 N ATOM 370 CA THR A 48 27.297 11.285 11.741 1.00 46.26 C ATOM 371 C THR A 48 28.706 11.486 12.265 1.00 42.49 C ATOM 372 O THR A 48 29.551 12.048 11.578 1.00 40.98 O ATOM 373 CB THR A 48 26.783 12.655 11.239 1.00 48.23 C ATOM 374 OG1 THR A 48 27.011 13.654 12.243 1.00 53.86 O ATOM 375 CG2 THR A 48 25.300 12.592 10.911 1.00 46.67 C ATOM 376 N ARG A 49 28.955 11.037 13.488 1.00 42.52 N ATOM 377 CA ARG A 49 30.264 11.220 14.094 1.00 42.89 C ATOM 378 C ARG A 49 30.961 9.893 14.385 1.00 43.11 C ATOM 379 O ARG A 49 32.084 9.872 14.880 1.00 46.37 O ATOM 380 CB ARG A 49 30.147 12.062 15.363 1.00 45.88 C ATOM 381 CG ARG A 49 29.637 13.466 15.109 1.00 45.23 C ATOM 382 CD ARG A 49 29.731 14.314 16.362 1.00 48.49 C ATOM 383 NE ARG A 49 28.425 14.550 16.977 1.00 57.01 N ATOM 384 CZ ARG A 49 27.981 13.944 18.078 1.00 52.45 C ATOM 385 NH1 ARG A 49 28.730 13.047 18.709 1.00 45.07 N ATOM 386 NH2 ARG A 49 26.778 14.239 18.552 1.00 54.17 N ATOM 387 N ILE A 50 30.296 8.787 14.071 1.00 38.47 N ATOM 388 CA ILE A 50 30.878 7.465 14.275 1.00 38.24 C ATOM 389 C ILE A 50 31.943 7.194 13.205 1.00 37.30 C ATOM 390 O ILE A 50 31.660 7.262 12.015 1.00 42.79 O ATOM 391 CB ILE A 50 29.784 6.366 14.248 1.00 35.72 C ATOM 392 CG1 ILE A 50 28.698 6.655 15.292 1.00 33.68 C ATOM 393 CG2 ILE A 50 30.385 4.996 14.495 1.00 34.98 C ATOM 394 CD1 ILE A 50 29.169 6.534 16.724 1.00 30.85 C ATOM 395 N PRO A 51 33.181 6.904 13.626 1.00 37.83 N ATOM 396 CA PRO A 51 34.250 6.663 12.650 1.00 36.78 C ATOM 397 C PRO A 51 33.880 5.551 11.674 1.00 42.27 C ATOM 398 O PRO A 51 33.206 4.600 12.063 1.00 45.37 O ATOM 399 CB PRO A 51 35.430 6.229 13.524 1.00 39.06 C ATOM 400 CG PRO A 51 35.152 6.833 14.855 1.00 42.33 C ATOM 401 CD PRO A 51 33.662 6.810 15.014 1.00 37.88 C ATOM 402 N GLN A 52 34.323 5.672 10.426 1.00 36.89 N ATOM 403 CA GLN A 52 34.013 4.691 9.393 1.00 34.37 C ATOM 404 C GLN A 52 34.410 3.277 9.778 1.00 37.84 C ATOM 405 O GLN A 52 33.791 2.317 9.335 1.00 41.24 O ATOM 406 CB GLN A 52 34.701 5.065 8.083 1.00 42.19 C ATOM 407 CG GLN A 52 34.300 6.424 7.537 1.00 52.07 C ATOM 408 CD GLN A 52 32.837 6.485 7.103 1.00 60.88 C ATOM 409 OE1 GLN A 52 31.965 5.859 7.709 1.00 52.64 O ATOM 410 NE2 GLN A 52 32.565 7.250 6.046 1.00 64.89 N ATOM 411 N GLU A 53 35.452 3.145 10.589 1.00 44.81 N ATOM 412 CA GLU A 53 35.929 1.824 10.986 1.00 45.37 C ATOM 413 C GLU A 53 34.854 1.051 11.733 1.00 45.68 C ATOM 414 O GLU A 53 34.726 -0.161 11.568 1.00 47.32 O ATOM 415 CB GLU A 53 37.190 1.927 11.845 1.00 52.17 C ATOM 416 CG GLU A 53 38.425 2.389 11.090 1.00 57.62 C ATOM 417 CD GLU A 53 38.263 3.779 10.507 1.00 66.13 C ATOM 418 OE1 GLU A 53 37.653 4.644 11.178 1.00 57.96 O ATOM 419 OE2 GLU A 53 38.747 4.009 9.377 1.00 78.94 O ATOM 420 N LEU A 54 34.087 1.760 12.555 1.00 49.40 N ATOM 421 CA LEU A 54 32.988 1.160 13.303 1.00 44.43 C ATOM 422 C LEU A 54 31.784 0.926 12.398 1.00 45.66 C ATOM 423 O LEU A 54 31.272 -0.191 12.301 1.00 47.83 O ATOM 424 CB LEU A 54 32.588 2.060 14.474 1.00 40.98 C ATOM 425 CG LEU A 54 33.603 2.214 15.609 1.00 43.71 C ATOM 426 CD1 LEU A 54 33.192 3.325 16.561 1.00 40.12 C ATOM 427 CD2 LEU A 54 33.772 0.907 16.360 1.00 43.14 C ATOM 428 N VAL A 55 31.337 1.991 11.740 1.00 38.70 N ATOM 429 CA VAL A 55 30.210 1.919 10.816 1.00 36.21 C ATOM 430 C VAL A 55 30.362 0.760 9.835 1.00 38.60 C ATOM 431 O VAL A 55 29.386 0.093 9.497 1.00 41.48 O ATOM 432 CB VAL A 55 30.038 3.241 10.038 1.00 33.73 C ATOM 433 CG1 VAL A 55 29.057 3.065 8.900 1.00 35.92 C ATOM 434 CG2 VAL A 55 29.589 4.356 10.972 1.00 27.41 C ATOM 435 N LYS A 56 31.587 0.514 9.385 1.00 33.26 N ATOM 436 CA LYS A 56 31.847 -0.594 8.477 1.00 37.06 C ATOM 437 C LYS A 56 31.595 -1.929 9.155 1.00 39.64 C ATOM 438 O LYS A 56 31.192 -2.892 8.514 1.00 50.92 O ATOM 439 CB LYS A 56 33.273 -0.535 7.935 1.00 42.52 C ATOM 440 CG LYS A 56 33.485 0.539 6.885 1.00 47.36 C ATOM 441 CD LYS A 56 34.906 0.510 6.335 1.00 58.42 C ATOM 442 CE LYS A 56 35.113 1.583 5.274 1.00 59.33 C ATOM 443 NZ LYS A 56 36.527 1.647 4.813 1.00 62.90 N ATOM 444 N LYS A 57 31.827 -1.988 10.457 1.00 39.30 N ATOM 445 CA LYS A 57 31.552 -3.206 11.202 1.00 37.89 C ATOM 446 C LYS A 57 30.108 -3.219 11.673 1.00 36.28 C ATOM 447 O LYS A 57 29.672 -4.149 12.353 1.00 36.11 O ATOM 448 CB LYS A 57 32.495 -3.331 12.395 1.00 46.21 C ATOM 449 CG LYS A 57 33.929 -3.670 12.023 1.00 46.85 C ATOM 450 CD LYS A 57 34.798 -3.803 13.264 1.00 45.98 C ATOM 451 CE LYS A 57 34.816 -2.506 14.052 1.00 42.31 C ATOM 452 NZ LYS A 57 35.557 -2.639 15.330 1.00 40.82 N ATOM 453 N GLY A 58 29.366 -2.183 11.300 1.00 38.30 N ATOM 454 CA GLY A 58 27.974 -2.069 11.689 1.00 35.74 C ATOM 455 C GLY A 58 27.846 -1.817 13.175 1.00 34.31 C ATOM 456 O GLY A 58 26.990 -2.401 13.845 1.00 32.35 O ATOM 457 N GLN A 59 28.707 -0.944 13.689 1.00 35.11 N ATOM 458 CA GLN A 59 28.717 -0.624 15.110 1.00 31.55 C ATOM 459 C GLN A 59 28.510 0.862 15.329 1.00 30.96 C ATOM 460 O GLN A 59 29.191 1.685 14.722 1.00 31.62 O ATOM 461 CB GLN A 59 30.034 -1.053 15.754 1.00 37.44 C ATOM 462 CG GLN A 59 30.383 -2.512 15.533 1.00 39.53 C ATOM 463 CD GLN A 59 31.508 -2.983 16.422 1.00 33.29 C ATOM 464 OE1 GLN A 59 31.785 -2.388 17.464 1.00 30.64 O ATOM 465 NE2 GLN A 59 32.160 -4.065 16.020 1.00 38.92 N ATOM 466 N PHE A 60 27.570 1.194 16.208 1.00 30.95 N ATOM 467 CA PHE A 60 27.257 2.580 16.516 1.00 30.25 C ATOM 468 C PHE A 60 27.218 2.793 18.032 1.00 31.14 C ATOM 469 O PHE A 60 26.168 2.706 18.659 1.00 32.64 O ATOM 470 CB PHE A 60 25.931 2.974 15.861 1.00 31.42 C ATOM 471 CG PHE A 60 25.890 2.711 14.381 1.00 28.09 C ATOM 472 CD1 PHE A 60 25.619 1.442 13.899 1.00 30.42 C ATOM 473 CD2 PHE A 60 26.130 3.727 13.473 1.00 26.96 C ATOM 474 CE1 PHE A 60 25.583 1.191 12.537 1.00 31.23 C ATOM 475 CE2 PHE A 60 26.093 3.484 12.110 1.00 29.69 C ATOM 476 CZ PHE A 60 25.820 2.213 11.642 1.00 31.83 C ATOM 477 N PRO A 61 28.382 3.071 18.626 1.00 31.22 N ATOM 478 CA PRO A 61 28.515 3.173 20.078 1.00 31.16 C ATOM 479 C PRO A 61 27.941 4.467 20.632 1.00 35.39 C ATOM 480 O PRO A 61 27.935 5.493 19.954 1.00 40.01 O ATOM 481 CB PRO A 61 30.035 3.172 20.290 1.00 32.43 C ATOM 482 CG PRO A 61 30.628 2.753 18.982 1.00 29.56 C ATOM 483 CD PRO A 61 29.676 3.234 17.951 1.00 33.05 C ATOM 484 N ILE A 62 27.465 4.403 21.869 1.00 33.26 N ATOM 485 CA ILE A 62 27.128 5.589 22.639 1.00 34.29 C ATOM 486 C ILE A 62 27.734 5.397 24.020 1.00 35.54 C ATOM 487 O ILE A 62 27.289 4.552 24.791 1.00 38.36 O ATOM 488 CB ILE A 62 25.609 5.787 22.756 1.00 31.39 C ATOM 489 CG1 ILE A 62 24.993 6.003 21.369 1.00 30.92 C ATOM 490 CG2 ILE A 62 25.302 6.956 23.668 1.00 27.51 C ATOM 491 CD1 ILE A 62 23.517 5.678 21.292 1.00 25.84 C ATOM 492 N LEU A 63 28.772 6.166 24.319 1.00 33.54 N ATOM 493 CA LEU A 63 29.485 6.006 25.575 1.00 33.87 C ATOM 494 C LEU A 63 28.654 6.483 26.755 1.00 34.09 C ATOM 495 O LEU A 63 28.600 5.824 27.791 1.00 38.47 O ATOM 496 CB LEU A 63 30.825 6.741 25.524 1.00 37.15 C ATOM 497 CG LEU A 63 32.008 5.927 24.994 1.00 35.23 C ATOM 498 CD1 LEU A 63 31.614 5.123 23.763 1.00 34.73 C ATOM 499 CD2 LEU A 63 33.198 6.826 24.697 1.00 34.34 C ATOM 500 N SER A 64 28.001 7.628 26.589 1.00 39.81 N ATOM 501 CA SER A 64 27.174 8.209 27.644 1.00 39.25 C ATOM 502 C SER A 64 25.839 8.693 27.085 1.00 35.86 C ATOM 503 O SER A 64 25.730 9.813 26.593 1.00 36.22 O ATOM 504 CB SER A 64 27.915 9.362 28.324 1.00 37.53 C ATOM 505 OG SER A 64 27.094 10.012 29.276 1.00 40.76 O ATOM 506 N ILE A 65 24.824 7.843 27.171 1.00 32.82 N ATOM 507 CA ILE A 65 23.532 8.148 26.576 1.00 33.62 C ATOM 508 C ILE A 65 22.802 9.294 27.285 1.00 37.58 C ATOM 509 O ILE A 65 22.736 9.339 28.514 1.00 37.58 O ATOM 510 CB ILE A 65 22.628 6.902 26.524 1.00 32.48 C ATOM 511 CG1 ILE A 65 21.705 6.976 25.306 1.00 32.39 C ATOM 512 CG2 ILE A 65 21.842 6.753 27.817 1.00 33.77 C ATOM 513 CD1 ILE A 65 20.775 5.790 25.153 1.00 32.46 C ATOM 514 N THR A 66 22.264 10.219 26.492 1.00 37.85 N ATOM 515 CA THR A 66 21.488 11.340 27.004 1.00 34.24 C ATOM 516 C THR A 66 20.030 11.171 26.603 1.00 34.58 C ATOM 517 O THR A 66 19.682 10.226 25.897 1.00 33.82 O ATOM 518 CB THR A 66 22.002 12.678 26.446 1.00 36.56 C ATOM 519 OG1 THR A 66 21.568 12.839 25.090 1.00 37.90 O ATOM 520 CG2 THR A 66 23.517 12.726 26.490 1.00 37.76 C ATOM 521 N TRP A 67 19.181 12.094 27.043 1.00 33.92 N ATOM 522 CA TRP A 67 17.758 12.036 26.720 1.00 31.32 C ATOM 523 C TRP A 67 17.515 12.146 25.227 1.00 32.50 C ATOM 524 O TRP A 67 16.652 11.462 24.673 1.00 35.37 O ATOM 525 CB TRP A 67 17.003 13.150 27.436 1.00 32.36 C ATOM 526 CG TRP A 67 17.104 13.050 28.902 1.00 37.45 C ATOM 527 CD1 TRP A 67 17.749 13.911 29.740 1.00 38.71 C ATOM 528 CD2 TRP A 67 16.564 12.008 29.726 1.00 37.42 C ATOM 529 NE1 TRP A 67 17.630 13.477 31.041 1.00 40.01 N ATOM 530 CE2 TRP A 67 16.910 12.309 31.058 1.00 37.43 C ATOM 531 CE3 TRP A 67 15.818 10.853 29.466 1.00 32.99 C ATOM 532 CZ2 TRP A 67 16.536 11.496 32.129 1.00 35.16 C ATOM 533 CZ3 TRP A 67 15.447 10.048 30.529 1.00 35.19 C ATOM 534 CH2 TRP A 67 15.808 10.373 31.844 1.00 35.98 C ATOM 535 N GLU A 68 18.280 13.015 24.581 1.00 41.58 N ATOM 536 CA GLU A 68 18.090 13.300 23.168 1.00 42.76 C ATOM 537 C GLU A 68 18.445 12.107 22.276 1.00 42.57 C ATOM 538 O GLU A 68 18.168 12.122 21.081 1.00 47.68 O ATOM 539 CB GLU A 68 18.894 14.540 22.769 1.00 52.13 C ATOM 540 CG GLU A 68 18.187 15.460 21.765 1.00 68.21 C ATOM 541 CD GLU A 68 18.612 15.217 20.319 1.00 63.16 C ATOM 542 OE1 GLU A 68 17.862 15.619 19.400 1.00 56.99 O ATOM 543 OE2 GLU A 68 19.695 14.628 20.103 1.00 64.18 O ATOM 544 N HIS A 69 19.045 11.073 22.857 1.00 39.18 N ATOM 545 CA HIS A 69 19.390 9.869 22.101 1.00 36.73 C ATOM 546 C HIS A 69 18.189 8.958 21.846 1.00 38.57 C ATOM 547 O HIS A 69 18.174 8.184 20.886 1.00 37.24 O ATOM 548 CB HIS A 69 20.469 9.072 22.825 1.00 33.74 C ATOM 549 CG HIS A 69 21.834 9.664 22.709 1.00 34.44 C ATOM 550 ND1 HIS A 69 22.764 9.216 21.795 1.00 37.89 N ATOM 551 CD2 HIS A 69 22.432 10.668 23.391 1.00 37.54 C ATOM 552 CE1 HIS A 69 23.875 9.917 21.920 1.00 35.09 C ATOM 553 NE2 HIS A 69 23.699 10.806 22.882 1.00 35.96 N ATOM 554 N ALA A 70 17.193 9.040 22.720 1.00 39.91 N ATOM 555 CA ALA A 70 16.013 8.195 22.606 1.00 37.36 C ATOM 556 C ALA A 70 15.318 8.405 21.266 1.00 38.20 C ATOM 557 O ALA A 70 15.293 9.519 20.737 1.00 37.75 O ATOM 558 CB ALA A 70 15.059 8.476 23.748 1.00 35.90 C ATOM 559 N GLY A 71 14.761 7.331 20.717 1.00 36.88 N ATOM 560 CA GLY A 71 14.025 7.426 19.470 1.00 37.40 C ATOM 561 C GLY A 71 13.919 6.109 18.729 1.00 38.44 C ATOM 562 O GLY A 71 14.335 5.065 19.228 1.00 41.46 O ATOM 563 N ARG A 72 13.368 6.166 17.522 1.00 38.86 N ATOM 564 CA ARG A 72 13.171 4.976 16.707 1.00 37.80 C ATOM 565 C ARG A 72 14.251 4.899 15.640 1.00 33.74 C ATOM 566 O ARG A 72 14.361 5.786 14.794 1.00 34.13 O ATOM 567 CB ARG A 72 11.789 5.016 16.057 1.00 40.54 C ATOM 568 CG ARG A 72 11.116 3.664 15.920 1.00 40.52 C ATOM 569 CD ARG A 72 9.650 3.760 16.317 1.00 47.93 C ATOM 570 NE ARG A 72 8.817 2.794 15.605 1.00 54.34 N ATOM 571 CZ ARG A 72 8.129 3.074 14.501 1.00 56.83 C ATOM 572 NH1 ARG A 72 8.170 4.294 13.982 1.00 57.72 N ATOM 573 NH2 ARG A 72 7.398 2.138 13.914 1.00 53.13 N ATOM 574 N TYR A 73 15.048 3.837 15.687 1.00 28.12 N ATOM 575 CA TYR A 73 16.180 3.688 14.781 1.00 25.32 C ATOM 576 C TYR A 73 15.971 2.549 13.793 1.00 25.96 C ATOM 577 O TYR A 73 15.430 1.507 14.140 1.00 27.92 O ATOM 578 CB TYR A 73 17.473 3.475 15.578 1.00 25.12 C ATOM 579 CG TYR A 73 17.921 4.706 16.334 1.00 23.94 C ATOM 580 CD1 TYR A 73 17.315 5.074 17.525 1.00 25.91 C ATOM 581 CD2 TYR A 73 18.944 5.506 15.848 1.00 29.58 C ATOM 582 CE1 TYR A 73 17.719 6.205 18.212 1.00 27.20 C ATOM 583 CE2 TYR A 73 19.357 6.636 16.530 1.00 26.21 C ATOM 584 CZ TYR A 73 18.742 6.980 17.707 1.00 24.65 C ATOM 585 OH TYR A 73 19.151 8.105 18.380 1.00 26.73 O ATOM 586 N CYS A 74 16.392 2.766 12.554 1.00 31.80 N ATOM 587 CA CYS A 74 16.362 1.735 11.527 1.00 31.81 C ATOM 588 C CYS A 74 17.694 1.765 10.813 1.00 32.31 C ATOM 589 O CYS A 74 18.436 2.740 10.905 1.00 34.13 O ATOM 590 CB CYS A 74 15.252 2.004 10.513 1.00 33.70 C ATOM 591 SG CYS A 74 13.566 1.876 11.149 1.00 40.44 S ATOM 592 N CYS A 75 18.007 0.704 10.091 1.00 34.86 N ATOM 593 CA CYS A 75 19.234 0.712 9.325 1.00 37.28 C ATOM 594 C CYS A 75 19.127 -0.155 8.082 1.00 40.95 C ATOM 595 O CYS A 75 18.339 -1.100 8.031 1.00 39.36 O ATOM 596 CB CYS A 75 20.407 0.272 10.194 1.00 40.04 C ATOM 597 SG CYS A 75 20.860 -1.454 10.006 1.00 47.01 S ATOM 598 N ILE A 76 19.917 0.197 7.074 1.00 42.13 N ATOM 599 CA ILE A 76 20.000 -0.583 5.853 1.00 43.71 C ATOM 600 C ILE A 76 21.459 -0.718 5.460 1.00 47.65 C ATOM 601 O ILE A 76 22.280 0.143 5.767 1.00 49.05 O ATOM 602 CB ILE A 76 19.253 0.087 4.696 1.00 42.71 C ATOM 603 CG1 ILE A 76 20.175 1.055 3.966 1.00 44.03 C ATOM 604 CG2 ILE A 76 18.015 0.810 5.201 1.00 46.65 C ATOM 605 CD1 ILE A 76 19.441 2.028 3.090 1.00 52.25 C ATOM 606 N TYR A 77 21.780 -1.814 4.789 1.00 46.86 N ATOM 607 CA TYR A 77 23.110 -2.003 4.252 1.00 47.29 C ATOM 608 C TYR A 77 23.008 -2.075 2.737 1.00 53.70 C ATOM 609 O TYR A 77 21.939 -1.844 2.176 1.00 55.80 O ATOM 610 CB TYR A 77 23.728 -3.283 4.812 1.00 52.16 C ATOM 611 CG TYR A 77 22.912 -4.517 4.537 1.00 49.48 C ATOM 612 CD1 TYR A 77 23.185 -5.321 3.443 1.00 55.78 C ATOM 613 CD2 TYR A 77 21.865 -4.876 5.366 1.00 54.64 C ATOM 614 CE1 TYR A 77 22.438 -6.454 3.182 1.00 62.58 C ATOM 615 CE2 TYR A 77 21.109 -6.007 5.114 1.00 62.30 C ATOM 616 CZ TYR A 77 21.400 -6.793 4.020 1.00 64.82 C ATOM 617 OH TYR A 77 20.649 -7.922 3.763 1.00 68.03 O ATOM 618 N GLY A 78 24.114 -2.386 2.071 1.00 49.20 N ATOM 619 CA GLY A 78 24.083 -2.570 0.633 1.00 50.24 C ATOM 620 C GLY A 78 25.186 -1.857 -0.121 1.00 58.52 C ATOM 621 O GLY A 78 25.528 -0.711 0.181 1.00 60.15 O ATOM 622 N SER A 79 25.742 -2.554 -1.109 1.00 73.48 N ATOM 623 CA SER A 79 26.799 -2.027 -1.967 1.00 73.56 C ATOM 624 C SER A 79 26.173 -1.392 -3.209 1.00 74.19 C ATOM 625 O SER A 79 25.136 -1.859 -3.671 1.00 78.84 O ATOM 626 CB SER A 79 27.741 -3.165 -2.377 1.00 76.10 C ATOM 627 OG SER A 79 27.762 -4.201 -1.404 1.00 72.14 O ATOM 628 N HIS A 80 26.776 -0.325 -3.737 1.00103.99 N ATOM 629 CA HIS A 80 26.234 0.343 -4.929 1.00116.25 C ATOM 630 C HIS A 80 25.516 -0.682 -5.801 1.00118.52 C ATOM 631 O HIS A 80 24.305 -0.605 -6.015 1.00109.53 O ATOM 632 CB HIS A 80 27.357 1.013 -5.725 1.00120.57 C ATOM 633 CG HIS A 80 26.912 1.609 -7.030 1.00121.19 C ATOM 634 ND1 HIS A 80 26.374 2.874 -7.129 1.00116.92 N ATOM 635 CD2 HIS A 80 26.942 1.114 -8.292 1.00115.86 C ATOM 636 CE1 HIS A 80 26.079 3.131 -8.391 1.00109.34 C ATOM 637 NE2 HIS A 80 26.412 2.077 -9.119 1.00110.01 N ATOM 638 N THR A 81 26.293 -1.621 -6.332 1.00130.09 N ATOM 639 CA THR A 81 25.777 -2.930 -6.707 1.00125.15 C ATOM 640 C THR A 81 26.400 -3.792 -5.624 1.00122.99 C ATOM 641 O THR A 81 27.577 -3.599 -5.292 1.00122.32 O ATOM 642 CB THR A 81 26.273 -3.387 -8.089 1.00121.33 C ATOM 643 OG1 THR A 81 27.704 -3.489 -8.076 1.00127.79 O ATOM 644 CG2 THR A 81 25.836 -2.407 -9.182 1.00114.98 C ATOM 645 N VAL A 82 25.661 -4.754 -5.080 1.00 57.29 N ATOM 646 CA VAL A 82 24.449 -5.306 -5.668 1.00 45.52 C ATOM 647 C VAL A 82 23.137 -4.619 -5.268 1.00 48.78 C ATOM 648 O VAL A 82 22.043 -5.135 -5.529 1.00 43.92 O ATOM 649 CB VAL A 82 24.348 -6.762 -5.237 1.00 45.57 C ATOM 650 CG1 VAL A 82 25.728 -7.385 -5.223 1.00 43.29 C ATOM 651 CG2 VAL A 82 23.751 -6.842 -3.844 1.00 54.32 C ATOM 652 N GLY A 83 23.230 -3.472 -4.611 1.00 58.23 N ATOM 653 CA GLY A 83 22.033 -2.711 -4.298 1.00 53.76 C ATOM 654 C GLY A 83 21.752 -2.494 -2.826 1.00 44.94 C ATOM 655 O GLY A 83 22.357 -3.128 -1.961 1.00 45.93 O ATOM 656 N LEU A 84 20.817 -1.589 -2.551 1.00 48.66 N ATOM 657 CA LEU A 84 20.426 -1.243 -1.185 1.00 57.60 C ATOM 658 C LEU A 84 19.358 -2.194 -0.642 1.00 54.98 C ATOM 659 O LEU A 84 18.549 -2.717 -1.403 1.00 56.71 O ATOM 660 CB LEU A 84 19.906 0.197 -1.145 1.00 52.93 C ATOM 661 CG LEU A 84 20.446 1.104 -0.040 1.00 46.66 C ATOM 662 CD1 LEU A 84 21.964 1.019 0.049 1.00 49.27 C ATOM 663 CD2 LEU A 84 20.003 2.530 -0.286 1.00 48.73 C ATOM 664 N SER A 85 19.360 -2.406 0.673 1.00 55.54 N ATOM 665 CA SER A 85 18.418 -3.321 1.319 1.00 53.87 C ATOM 666 C SER A 85 17.214 -2.581 1.866 1.00 50.23 C ATOM 667 O SER A 85 17.156 -1.356 1.835 1.00 53.14 O ATOM 668 CB SER A 85 19.078 -4.031 2.490 1.00 47.23 C ATOM 669 OG SER A 85 18.851 -3.289 3.673 1.00 42.03 O ATOM 670 N GLU A 86 16.259 -3.340 2.387 1.00 58.45 N ATOM 671 CA GLU A 86 15.102 -2.757 3.039 1.00 55.14 C ATOM 672 C GLU A 86 15.496 -2.309 4.432 1.00 49.03 C ATOM 673 O GLU A 86 16.471 -2.808 4.996 1.00 48.79 O ATOM 674 CB GLU A 86 13.975 -3.781 3.135 1.00 57.61 C ATOM 675 CG GLU A 86 13.558 -4.352 1.797 1.00 73.83 C ATOM 676 CD GLU A 86 12.279 -5.155 1.887 1.00 88.89 C ATOM 677 OE1 GLU A 86 11.883 -5.518 3.017 1.00 77.70 O ATOM 678 OE2 GLU A 86 11.673 -5.421 0.824 1.00 91.95 O ATOM 679 N SER A 87 14.741 -1.360 4.977 1.00 50.94 N ATOM 680 CA SER A 87 14.908 -0.946 6.363 1.00 44.97 C ATOM 681 C SER A 87 14.688 -2.130 7.292 1.00 47.20 C ATOM 682 O SER A 87 13.737 -2.894 7.121 1.00 51.59 O ATOM 683 CB SER A 87 13.905 0.154 6.724 1.00 42.81 C ATOM 684 OG SER A 87 14.282 1.405 6.182 1.00 47.05 O ATOM 685 N SER A 88 15.566 -2.282 8.276 1.00 42.29 N ATOM 686 CA SER A 88 15.341 -3.261 9.327 1.00 43.21 C ATOM 687 C SER A 88 14.100 -2.845 10.118 1.00 38.04 C ATOM 688 O SER A 88 13.591 -1.737 9.940 1.00 34.95 O ATOM 689 CB SER A 88 16.559 -3.334 10.247 1.00 38.75 C ATOM 690 OG SER A 88 16.791 -2.085 10.877 1.00 36.30 O ATOM 691 N ASP A 89 13.602 -3.726 10.980 1.00 39.49 N ATOM 692 CA ASP A 89 12.527 -3.336 11.888 1.00 39.13 C ATOM 693 C ASP A 89 13.047 -2.265 12.842 1.00 38.82 C ATOM 694 O ASP A 89 14.231 -2.256 13.193 1.00 36.94 O ATOM 695 CB ASP A 89 11.998 -4.534 12.678 1.00 36.31 C ATOM 696 CG ASP A 89 11.301 -5.538 11.803 1.00 37.66 C ATOM 697 OD1 ASP A 89 10.726 -5.128 10.776 1.00 38.70 O ATOM 698 OD2 ASP A 89 11.330 -6.738 12.138 1.00 38.00 O ATOM 699 N PRO A 90 12.163 -1.355 13.269 1.00 32.29 N ATOM 700 CA PRO A 90 12.582 -0.247 14.129 1.00 29.31 C ATOM 701 C PRO A 90 13.124 -0.738 15.466 1.00 28.92 C ATOM 702 O PRO A 90 12.702 -1.785 15.956 1.00 28.18 O ATOM 703 CB PRO A 90 11.283 0.534 14.343 1.00 30.64 C ATOM 704 CG PRO A 90 10.208 -0.469 14.127 1.00 35.15 C ATOM 705 CD PRO A 90 10.714 -1.335 13.019 1.00 30.40 C ATOM 706 N LEU A 91 14.063 0.014 16.031 1.00 31.09 N ATOM 707 CA LEU A 91 14.542 -0.221 17.384 1.00 24.92 C ATOM 708 C LEU A 91 14.095 0.947 18.250 1.00 29.78 C ATOM 709 O LEU A 91 14.373 2.106 17.939 1.00 31.06 O ATOM 710 CB LEU A 91 16.070 -0.339 17.416 1.00 26.42 C ATOM 711 CG LEU A 91 16.693 -0.619 18.788 1.00 24.00 C ATOM 712 CD1 LEU A 91 16.822 -2.113 19.033 1.00 23.69 C ATOM 713 CD2 LEU A 91 18.038 0.051 18.921 1.00 22.19 C ATOM 714 N GLU A 92 13.385 0.641 19.326 1.00 37.96 N ATOM 715 CA GLU A 92 12.960 1.660 20.264 1.00 38.42 C ATOM 716 C GLU A 92 14.070 1.843 21.276 1.00 40.00 C ATOM 717 O GLU A 92 14.234 1.020 22.176 1.00 41.00 O ATOM 718 CB GLU A 92 11.695 1.208 20.981 1.00 48.95 C ATOM 719 CG GLU A 92 10.678 0.536 20.078 1.00 52.29 C ATOM 720 CD GLU A 92 9.908 1.527 19.242 1.00 56.64 C ATOM 721 OE1 GLU A 92 9.368 2.492 19.823 1.00 62.63 O ATOM 722 OE2 GLU A 92 9.834 1.337 18.009 1.00 54.66 O ATOM 723 N LEU A 93 14.846 2.909 21.117 1.00 36.18 N ATOM 724 CA LEU A 93 15.938 3.200 22.036 1.00 33.64 C ATOM 725 C LEU A 93 15.441 4.095 23.153 1.00 35.15 C ATOM 726 O LEU A 93 15.205 5.291 22.952 1.00 32.89 O ATOM 727 CB LEU A 93 17.103 3.864 21.307 1.00 36.50 C ATOM 728 CG LEU A 93 18.319 4.236 22.159 1.00 36.82 C ATOM 729 CD1 LEU A 93 18.764 3.054 23.014 1.00 33.05 C ATOM 730 CD2 LEU A 93 19.466 4.745 21.282 1.00 32.63 C ATOM 731 N VAL A 94 15.296 3.498 24.333 1.00 37.24 N ATOM 732 CA VAL A 94 14.711 4.165 25.487 1.00 37.33 C ATOM 733 C VAL A 94 15.761 4.539 26.520 1.00 34.98 C ATOM 734 O VAL A 94 16.679 3.770 26.779 1.00 37.57 O ATOM 735 CB VAL A 94 13.690 3.252 26.173 1.00 40.14 C ATOM 736 CG1 VAL A 94 13.049 3.968 27.355 1.00 41.17 C ATOM 737 CG2 VAL A 94 12.645 2.777 25.169 1.00 38.15 C ATOM 738 N VAL A 95 15.612 5.720 27.113 1.00 34.95 N ATOM 739 CA VAL A 95 16.512 6.184 28.164 1.00 35.21 C ATOM 740 C VAL A 95 15.723 6.437 29.457 1.00 36.88 C ATOM 741 O VAL A 95 14.641 7.029 29.421 1.00 35.18 O ATOM 742 CB VAL A 95 17.239 7.475 27.738 1.00 29.19 C ATOM 743 CG1 VAL A 95 18.426 7.730 28.640 1.00 34.06 C ATOM 744 CG2 VAL A 95 17.686 7.379 26.287 1.00 25.66 C ATOM 745 N THR A 96 16.264 5.988 30.590 1.00 41.08 N ATOM 746 CA THR A 96 15.577 6.095 31.882 1.00 40.19 C ATOM 747 C THR A 96 16.462 6.663 32.993 1.00 44.24 C ATOM 748 O THR A 96 17.498 7.277 32.731 1.00 45.67 O ATOM 749 CB THR A 96 15.059 4.723 32.354 1.00 42.10 C ATOM 750 OG1 THR A 96 16.163 3.907 32.765 1.00 46.55 O ATOM 751 CG2 THR A 96 14.297 4.022 31.237 1.00 43.81 C ATOM 752 N GLY A 97 16.041 6.449 34.237 1.00 52.75 N ATOM 753 CA GLY A 97 16.826 6.831 35.400 1.00 49.86 C ATOM 754 C GLY A 97 17.140 8.313 35.459 1.00 54.81 C ATOM 755 O GLY A 97 18.062 8.737 36.161 1.00 56.05 O TER HETATM 756 O HOH A 98 12.067 8.859 16.800 1.00 28.07 O HETATM 757 O HOH A 99 15.469 -4.192 14.509 1.00 28.15 O HETATM 758 O HOH A 100 30.272 -3.844 -4.971 1.00 41.99 O HETATM 759 O HOH A 101 28.845 10.037 18.238 1.00 28.48 O HETATM 760 O HOH A 102 15.336 16.496 12.050 1.00 27.25 O HETATM 761 O HOH A 103 28.284 -5.867 2.987 1.00 78.94 O HETATM 762 O HOH A 104 15.040 -6.243 11.030 1.00 28.00 O HETATM 763 O HOH A 105 12.325 -7.284 14.415 1.00 24.94 O HETATM 764 O HOH A 106 39.089 0.917 4.088 1.00 43.47 O HETATM 765 O HOH A 107 29.565 8.685 22.520 1.00 30.59 O HETATM 766 O HOH A 108 28.472 8.135 20.105 1.00 39.16 O HETATM 767 O HOH A 109 19.567 15.452 26.730 1.00 34.93 O HETATM 768 O HOH A 110 11.242 4.407 20.797 1.00 47.33 O HETATM 769 O HOH A 111 20.490 14.804 28.961 1.00 41.21 O HETATM 770 O HOH A 112 19.830 -10.817 9.080 1.00 45.37 O HETATM 771 O HOH A 113 9.668 -3.455 8.996 1.00 41.35 O HETATM 772 O HOH A 114 12.707 9.026 14.389 1.00 32.70 O HETATM 773 O HOH A 115 27.124 -5.161 14.086 1.00 44.80 O HETATM 774 O HOH A 116 18.786 -1.043 32.048 1.00 42.66 O HETATM 775 O HOH A 117 16.489 -3.839 -1.146 1.00 66.87 O HETATM 776 O HOH A 118 28.567 -3.762 3.599 1.00 49.63 O HETATM 777 O HOH A 119 14.870 18.972 20.629 1.00 54.87 O HETATM 778 O HOH A 120 30.431 -1.309 21.441 1.00 45.49 O HETATM 779 O HOH A 121 6.740 3.294 17.043 1.00 42.31 O HETATM 780 O HOH A 122 31.540 1.012 1.605 1.00 45.31 O HETATM 781 O HOH A 123 25.714 2.391 1.044 1.00 51.27 O HETATM 782 O HOH A 124 29.492 -4.632 0.927 1.00 56.02 O HETATM 783 O HOH A 125 28.713 -7.346 9.602 1.00 36.45 O HETATM 784 O HOH A 126 22.951 -11.873 8.814 1.00 45.23 O HETATM 785 O HOH A 127 28.061 -8.436 18.890 1.00 50.79 O HETATM 786 O HOH A 128 24.201 2.479 3.211 1.00 33.01 O HETATM 787 O HOH A 129 35.203 -2.342 4.420 1.00 47.07 O END """ def exercise_00(nonbonded_distance_cutoff=4.5, write_files=False): """ Exercise supercell. General. """ if (libtbx.env.find_in_repositories(relative_path="chem_data") is None): print("Skipping exercise(): chem_data directory not available") return if(write_files): with open("input.pdb","w") as fo: fo.write(pdb_str) pdb_inp = iotbx.pdb.input(source_info=None, lines=pdb_str) m = mmtbx.model.manager(model_input = pdb_inp, log = null_out()) p = m.get_default_pdb_interpretation_params() p.pdb_interpretation.nonbonded_distance_cutoff = nonbonded_distance_cutoff m.process(make_restraints=True, pdb_interpretation_params=p) # Figure symmetry interactions internally sc1 = super_cell.run( pdb_hierarchy = m.get_hierarchy(), crystal_symmetry = m.crystal_symmetry(), select_within_radius = nonbonded_distance_cutoff) if(write_files): sc1.hierarchy.write_pdb_file(file_name="sc1.pdb", crystal_symmetry = sc1.crystal_symmetry) # Take symmetry interactions from restraints siiu = m.get_restraints_manager().geometry.pair_proxies().nonbonded_proxies.\ get_symmetry_interacting_indices_unique( sites_cart = m.get_hierarchy().atoms().extract_xyz()) sc2 = super_cell.run( pdb_hierarchy = m.get_hierarchy(), crystal_symmetry = m.crystal_symmetry(), select_within_radius = nonbonded_distance_cutoff, siiu = siiu) if(write_files): sc2.hierarchy.write_pdb_file(file_name="sc2.pdb", crystal_symmetry = sc2.crystal_symmetry) # Check both ways produce the same models (chain/residue order can vary) assert sc1.hierarchy.atoms().size()==sc2.hierarchy.atoms().size() def exercise_01(): """ When increasing Rss make sure models with smaller Rss are exact subset of models with larger Rss (exercises the bug fix found by Goska). """ def dist(r1,r2): return math.sqrt((r1[0]-r2[0])**2+(r1[1]-r2[1])**2+(r1[2]-r2[2])**2) coords = [] for Rss in range(0,11): print(Rss) pdb_inp = iotbx.pdb.input(source_info=None, lines = pdb_str_3q2c) h = pdb_inp.construct_hierarchy() h.atoms().reset_i_seq() ss = super_cell.run( pdb_hierarchy = h, crystal_symmetry = pdb_inp.crystal_symmetry(), select_within_radius=Rss, box_buffer_layer=10, link_min=1.0, link_max=2.0, siiu=None) coords.append(ss.hierarchy.atoms().extract_xyz()) for i, ri in enumerate(coords): for j, rj in enumerate(coords): if(i