from __future__ import absolute_import, division, print_function import iotbx.pdb import mmtbx.model from libtbx.utils import null_out import time import mmtbx.nci.hbond from scitbx.array_family import flex from libtbx.test_utils import approx_equal pdb_str_00 = """ ATOM 1 N GLY A 1 -5.606 -2.251 -12.878 1.00 0.00 N ATOM 2 CA GLY A 1 -5.850 -1.194 -13.852 1.00 0.00 C ATOM 3 C GLY A 1 -5.186 -1.524 -15.184 1.00 0.00 C ATOM 4 O GLY A 1 -5.744 -1.260 -16.249 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.104 -2.109 -12.154 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.819 -3.038 -13.234 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.746 -2.252 -12.650 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.805 -1.081 -13.981 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.507 -0.352 -13.515 1.00 0.00 H new ATOM 1 N GLY A 2 -3.992 -2.102 -15.115 1.00 0.00 N ATOM 2 CA GLY A 2 -3.261 -2.499 -16.313 1.00 0.00 C ATOM 3 C GLY A 2 -3.961 -3.660 -17.011 1.00 0.00 C ATOM 4 O GLY A 2 -4.016 -3.716 -18.240 1.00 0.00 O ATOM 0 H GLY A 2 -3.585 -2.274 -14.378 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.191 -1.745 -16.920 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.356 -2.756 -16.075 1.00 0.00 H new ATOM 1 N GLY A 3 -4.492 -4.585 -16.219 1.00 0.00 N ATOM 2 CA GLY A 3 -5.216 -5.731 -16.755 1.00 0.00 C ATOM 3 C GLY A 3 -6.531 -5.289 -17.389 1.00 0.00 C ATOM 4 O GLY A 3 -6.939 -5.814 -18.425 1.00 0.00 O ATOM 0 H GLY A 3 -4.443 -4.566 -15.361 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -4.669 -6.185 -17.416 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.392 -6.369 -16.046 1.00 0.00 H new ATOM 1 N GLY A 4 -7.189 -4.323 -16.758 1.00 0.00 N ATOM 2 CA GLY A 4 -8.442 -3.785 -17.273 1.00 0.00 C ATOM 3 C GLY A 4 -8.205 -3.003 -18.561 1.00 0.00 C ATOM 4 O GLY A 4 -9.007 -3.065 -19.492 1.00 0.00 O ATOM 0 H GLY A 4 -6.924 -3.963 -16.024 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.066 -4.509 -17.439 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.848 -3.207 -16.608 1.00 0.00 H new ATOM 1 N GLY A 5 -7.099 -2.269 -18.604 1.00 0.00 N ATOM 2 CA GLY A 5 -6.735 -1.498 -19.787 1.00 0.00 C ATOM 3 C GLY A 5 -6.358 -2.423 -20.939 1.00 0.00 C ATOM 4 O GLY A 5 -6.687 -2.157 -22.094 1.00 0.00 O ATOM 0 H GLY A 5 -6.541 -2.204 -17.953 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.477 -0.932 -20.051 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.990 -0.912 -19.580 1.00 0.00 H new ATOM 1 N GLY A 6 -5.665 -3.509 -20.614 1.00 0.00 N ATOM 2 CA GLY A 6 -5.268 -4.493 -21.614 1.00 0.00 C ATOM 3 C GLY A 6 -6.485 -5.236 -22.153 1.00 0.00 C ATOM 4 O GLY A 6 -6.565 -5.533 -23.345 1.00 0.00 O ATOM 0 H GLY A 6 -5.413 -3.695 -19.813 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.804 -4.051 -22.343 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.645 -5.125 -21.223 1.00 0.00 H new ATOM 1 N GLY A 7 -7.430 -5.532 -21.267 1.00 0.00 N ATOM 2 CA GLY A 7 -8.660 -6.212 -21.655 1.00 0.00 C ATOM 3 C GLY A 7 -9.529 -5.303 -22.518 1.00 0.00 C ATOM 4 O GLY A 7 -10.158 -5.756 -23.474 1.00 0.00 O ATOM 0 H GLY A 7 -7.377 -5.346 -20.429 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.447 -7.022 -22.144 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.151 -6.479 -20.862 1.00 0.00 H new ATOM 1 N GLY A 8 -9.559 -4.021 -22.172 1.00 0.00 N ATOM 2 CA GLY A 8 -10.324 -3.039 -22.930 1.00 0.00 C ATOM 3 C GLY A 8 -9.706 -2.819 -24.306 1.00 0.00 C ATOM 4 O GLY A 8 -10.416 -2.660 -25.299 1.00 0.00 O ATOM 0 H GLY A 8 -9.139 -3.697 -21.495 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -11.241 -3.341 -23.027 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -10.352 -2.199 -22.445 1.00 0.00 H new ATOM 1 N GLY A 9 -8.378 -2.810 -24.356 1.00 0.00 N ATOM 2 CA GLY A 9 -7.658 -2.641 -25.613 1.00 0.00 C ATOM 3 C GLY A 9 -7.843 -3.861 -26.508 1.00 0.00 C ATOM 4 O GLY A 9 -7.980 -3.734 -27.725 1.00 0.00 O ATOM 0 H GLY A 9 -7.872 -2.901 -23.667 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.978 -1.847 -26.070 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.714 -2.505 -25.435 1.00 0.00 H new """ pdb_str_01 = """ CRYST1 44.527 44.527 62.306 90.00 90.00 120.00 P 3 2 1 ATOM 484 CB ASP A 729 24.227 3.198 28.416 1.00 40.30 C ATOM 485 CG ASP A 729 23.109 3.028 27.407 1.00 47.94 C ATOM 486 OD1 ASP A 729 21.948 3.391 27.749 1.00 53.20 O ATOM 487 OD2 ASP A 729 23.414 2.492 26.298 1.00 59.90 O ATOM 658 CZ ARG A 740 20.407 -3.170 38.924 1.00 70.50 C ATOM 660 NH2 ARG A 740 20.911 -2.860 37.739 1.00 64.32 N ATOM 672 HH21 ARG A 740 21.872 -2.629 37.580 1.00 64.32 H ATOM 673 HH22 ARG A 740 20.350 -2.943 36.924 1.00 64.32 H TER END """ pdb_str_02 = """ CRYST1 54.464 54.312 58.062 90.00 90.00 90.00 P 1 ATOM 8 NE ARG A 96 37.134 48.090 7.933 1.00 51.90 N ATOM 9 CZ ARG A 96 36.368 47.222 8.585 1.00 55.75 C ATOM 10 NH1 ARG A 96 35.225 46.792 8.057 1.00 55.83 N ATOM 11 NH2 ARG A 96 36.755 46.779 9.765 1.00 46.04 N ATOM 20 HE ARG A 96 37.867 48.340 8.306 1.00 51.90 H ATOM 21 HH11 ARG A 96 34.974 47.076 7.285 1.00 55.82 H ATOM 22 HH12 ARG A 96 34.737 46.230 8.488 1.00 55.82 H ATOM 23 HH21 ARG A 96 37.496 47.052 10.105 1.00 46.04 H ATOM 24 HH22 ARG A 96 36.266 46.217 10.195 1.00 46.04 H ATOM 44 CB ASP A 118 34.771 43.337 12.171 1.00 50.91 C ATOM 45 CG ASP A 118 34.959 44.392 11.096 1.00 59.09 C ATOM 46 OD1 ASP A 118 34.559 44.164 9.925 1.00 60.01 O ATOM 47 OD2 ASP A 118 35.520 45.449 11.443 1.00 59.21 O ATOM 50 HB2 ASP A 118 34.866 43.750 13.043 1.00 50.91 H ATOM 51 HB3 ASP A 118 35.474 42.674 12.093 1.00 50.91 H TER END """ pdb_str_03 = """ ATOM 1 N GLY A 1 -5.423 -6.897 -8.991 1.00 0.00 N ATOM 2 CA GLY A 1 -3.976 -6.554 -9.489 1.00 0.00 C ATOM 3 C GLY A 1 -3.642 -5.220 -10.016 1.00 0.00 C ATOM 4 O GLY A 1 -2.895 -4.472 -9.450 1.00 0.00 O ATOM 5 H1 GLY A 1 -6.043 -6.804 -9.631 1.00 0.00 H ATOM 6 H2 GLY A 1 -5.535 -7.752 -8.722 1.00 0.00 H ATOM 7 H3 GLY A 1 -5.708 -6.370 -8.334 1.00 0.00 H ATOM 8 HA2 GLY A 1 -3.306 -6.803 -8.861 1.00 0.00 H ATOM 9 HA3 GLY A 1 -3.777 -7.117 -10.209 1.00 0.00 H ATOM 10 N GLY A 2 -4.208 -4.919 -11.204 1.00 0.00 N ATOM 11 CA GLY A 2 -3.776 -3.707 -11.889 1.00 0.00 C ATOM 12 C GLY A 2 -4.936 -2.864 -12.308 1.00 0.00 C ATOM 13 O GLY A 2 -5.832 -2.544 -11.494 1.00 0.00 O ATOM 14 H GLY A 2 -4.692 -5.484 -11.621 1.00 0.00 H ATOM 15 HA2 GLY A 2 -3.186 -3.174 -11.317 1.00 0.00 H ATOM 16 HA3 GLY A 2 -3.316 -3.955 -12.670 1.00 0.00 H ATOM 17 N GLY A 3 -4.859 -2.354 -13.528 1.00 0.00 N ATOM 18 CA GLY A 3 -5.899 -1.438 -13.954 1.00 0.00 C ATOM 19 C GLY A 3 -6.867 -2.105 -14.900 1.00 0.00 C ATOM 20 O GLY A 3 -7.641 -3.024 -14.476 1.00 0.00 O ATOM 21 H GLY A 3 -4.224 -2.449 -14.045 1.00 0.00 H ATOM 22 HA2 GLY A 3 -6.449 -1.066 -13.206 1.00 0.00 H ATOM 23 HA3 GLY A 3 -5.590 -0.635 -14.420 1.00 0.00 H ATOM 24 N GLY A 4 -6.766 -1.789 -16.194 1.00 0.00 N ATOM 25 CA GLY A 4 -7.861 -2.087 -17.072 1.00 0.00 C ATOM 26 C GLY A 4 -7.699 -1.579 -18.516 1.00 0.00 C ATOM 27 O GLY A 4 -7.751 -0.367 -18.770 1.00 0.00 O ATOM 28 H GLY A 4 -6.135 -1.331 -16.478 1.00 0.00 H ATOM 29 HA2 GLY A 4 -7.943 -3.006 -16.969 1.00 0.00 H ATOM 30 HA3 GLY A 4 -8.656 -1.754 -16.709 1.00 0.00 H ATOM 31 N GLY A 5 -7.809 -2.518 -19.502 1.00 0.00 N ATOM 32 CA GLY A 5 -7.740 -2.130 -20.882 1.00 0.00 C ATOM 33 C GLY A 5 -6.478 -2.653 -21.539 1.00 0.00 C ATOM 34 O GLY A 5 -5.802 -3.533 -20.997 1.00 0.00 O ATOM 35 H GLY A 5 -7.838 -3.379 -19.455 1.00 0.00 H ATOM 36 HA2 GLY A 5 -8.468 -2.578 -21.312 1.00 0.00 H ATOM 37 HA3 GLY A 5 -7.866 -1.212 -20.932 1.00 0.00 H ATOM 38 N GLY A 6 -6.117 -2.123 -22.731 1.00 0.00 N ATOM 39 CA GLY A 6 -4.987 -2.658 -23.491 1.00 0.00 C ATOM 40 C GLY A 6 -5.160 -2.640 -24.995 1.00 0.00 C ATOM 41 O GLY A 6 -4.908 -1.653 -25.672 1.00 0.00 O ATOM 42 H GLY A 6 -6.592 -1.532 -23.131 1.00 0.00 H ATOM 43 HA2 GLY A 6 -4.142 -2.201 -23.305 1.00 0.00 H ATOM 44 HA3 GLY A 6 -4.889 -3.560 -23.232 1.00 0.00 H ATOM 45 N GLY A 7 -5.638 -3.711 -25.585 1.00 0.00 N ATOM 46 CA GLY A 7 -5.960 -3.699 -27.015 1.00 0.00 C ATOM 47 C GLY A 7 -7.032 -4.738 -27.283 1.00 0.00 C ATOM 48 O GLY A 7 -7.311 -5.619 -26.444 1.00 0.00 O ATOM 49 H GLY A 7 -5.810 -4.476 -25.186 1.00 0.00 H ATOM 50 HA2 GLY A 7 -6.227 -2.814 -27.234 1.00 0.00 H ATOM 51 HA3 GLY A 7 -5.157 -3.875 -27.536 1.00 0.00 H ATOM 52 N GLY A 8 -7.771 -4.520 -28.396 1.00 0.00 N ATOM 53 CA GLY A 8 -8.795 -5.411 -28.892 1.00 0.00 C ATOM 54 C GLY A 8 -10.113 -5.074 -28.202 1.00 0.00 C ATOM 55 O GLY A 8 -10.343 -3.940 -27.807 1.00 0.00 O ATOM 56 H GLY A 8 -7.622 -3.806 -28.902 1.00 0.00 H ATOM 57 HA2 GLY A 8 -8.940 -5.392 -29.823 1.00 0.00 H ATOM 58 HA3 GLY A 8 -8.673 -6.343 -28.574 1.00 0.00 H ATOM 59 N GLY A 9 -11.025 -6.011 -28.143 1.00 0.00 N ATOM 60 CA GLY A 9 -12.304 -5.594 -27.670 1.00 0.00 C ATOM 61 C GLY A 9 -13.026 -4.589 -28.491 1.00 0.00 C ATOM 62 O GLY A 9 -13.941 -3.837 -28.020 1.00 0.00 O ATOM 63 H GLY A 9 -10.890 -6.885 -28.344 1.00 0.00 H ATOM 64 HA2 GLY A 9 -12.901 -6.331 -27.544 1.00 0.00 H ATOM 65 HA3 GLY A 9 -12.107 -5.113 -26.821 1.00 0.00 H TER END """ pdb_str_04 = """ CRYST1 21.937 4.866 23.477 90.00 107.08 90.00 P 1 21 1 ATOM 86 N TYR A 7 8.292 1.817 6.147 1.00 14.70 N ATOM 87 CA TYR A 7 9.159 2.144 7.299 1.00 15.18 C ATOM 88 C TYR A 7 10.603 2.331 6.885 1.00 15.91 C ATOM 89 O TYR A 7 11.041 1.811 5.855 1.00 15.76 O ATOM 90 CB TYR A 7 9.061 1.065 8.369 1.00 15.35 C ATOM 91 CG TYR A 7 7.665 0.929 8.902 1.00 14.45 C ATOM 92 CD1 TYR A 7 6.771 0.021 8.327 1.00 15.68 C ATOM 93 CD2 TYR A 7 7.210 1.756 9.920 1.00 14.80 C ATOM 94 CE1 TYR A 7 5.480 -0.094 8.796 1.00 13.46 C ATOM 95 CE2 TYR A 7 5.904 1.649 10.416 1.00 14.33 C ATOM 96 CZ TYR A 7 5.047 0.729 9.831 1.00 15.09 C ATOM 97 OH TYR A 7 3.766 0.589 10.291 1.00 14.39 O ATOM 98 OXT TYR A 7 11.358 2.999 7.612 1.00 17.49 O ATOM 99 H TYR A 7 8.109 0.980 6.070 1.00 14.70 H ATOM 100 HA TYR A 7 8.852 2.975 7.692 1.00 15.18 H ATOM 101 HB2 TYR A 7 9.327 0.215 7.987 1.00 15.35 H ATOM 102 HB3 TYR A 7 9.645 1.296 9.108 1.00 15.35 H ATOM 103 HD1 TYR A 7 7.058 -0.530 7.635 1.00 15.68 H ATOM 104 HD2 TYR A 7 7.794 2.369 10.304 1.00 14.80 H ATOM 105 HE1 TYR A 7 4.899 -0.713 8.417 1.00 13.46 H ATOM 106 HE2 TYR A 7 5.612 2.197 11.109 1.00 14.33 H ATOM 107 HH TYR A 7 3.618 1.146 10.902 1.00 14.39 H TER HETATM 108 O HOH A 8 -6.471 5.227 7.124 1.00 22.62 O HETATM 109 O HOH A 9 10.431 1.858 3.216 1.00 19.71 O HETATM 110 O HOH A 10 -11.286 1.756 -1.468 1.00 17.08 O HETATM 111 O HOH A 11 11.808 4.179 9.970 1.00 23.99 O HETATM 112 O HOH A 12 13.605 1.327 9.198 1.00 26.17 O HETATM 113 O HOH A 13 -2.749 3.429 10.024 1.00 39.15 O HETATM 114 O HOH A 14 -1.500 0.682 10.967 1.00 43.49 O END """ pdb_str_05 = """ CRYST1 92.001 81.653 92.636 90.00 90.00 90.00 P 1 ATOM 1 N GLY A 55 35.440 29.229 55.816 1.00 3.36 N ATOM 2 CA GLY A 55 34.110 29.470 56.333 1.00 3.53 C ATOM 3 C GLY A 55 33.803 28.679 57.596 1.00 3.47 C ATOM 4 O GLY A 55 33.120 29.179 58.485 1.00 3.87 O ATOM 5 H GLY A 55 35.458 28.842 54.872 0.00 3.36 H ATOM 6 HA2 GLY A 55 34.003 30.530 56.562 0.00 3.53 H ATOM 7 HA3 GLY A 55 33.377 29.195 55.574 0.00 3.53 H ATOM 8 N VAL A 56 34.278 27.431 57.675 1.00 3.56 N ATOM 9 CA VAL A 56 34.056 26.666 58.889 1.00 3.58 C ATOM 10 C VAL A 56 34.608 27.424 60.090 1.00 3.66 C ATOM 11 O VAL A 56 33.978 27.478 61.157 1.00 4.12 O ATOM 12 CB VAL A 56 34.691 25.273 58.765 1.00 3.91 C ATOM 13 CG1 VAL A 56 34.686 24.540 60.109 1.00 4.90 C ATOM 14 CG2 VAL A 56 33.958 24.430 57.722 1.00 4.46 C ATOM 15 H VAL A 56 34.798 26.948 56.942 0.00 3.56 H ATOM 16 HA VAL A 56 32.983 26.535 59.029 0.00 3.58 H ATOM 17 HB VAL A 56 35.725 25.408 58.447 0.00 3.91 H ATOM 18 HG11 VAL A 56 35.143 23.559 59.980 0.00 4.90 H ATOM 19 HG12 VAL A 56 35.255 25.123 60.833 0.00 4.90 H ATOM 20 HG13 VAL A 56 33.656 24.428 60.448 0.00 4.90 H ATOM 21 HG21 VAL A 56 34.433 23.451 57.660 0.00 4.46 H ATOM 22 HG22 VAL A 56 32.916 24.320 58.023 0.00 4.46 H ATOM 23 HG23 VAL A 56 34.015 24.932 56.756 0.00 4.46 H ATOM 24 N LYS A 100 29.982 30.678 54.621 1.00 5.43 N ATOM 25 CA LYS A 100 28.939 30.680 55.652 1.00 5.43 C ATOM 26 C LYS A 100 28.489 32.103 55.989 1.00 5.93 C ATOM 27 O LYS A 100 28.164 32.418 57.136 1.00 8.82 O ATOM 28 CB LYS A 100 29.368 29.903 56.940 1.00 6.55 C ATOM 29 CG LYS A 100 28.950 28.444 56.941 1.00 6.01 C ATOM 30 CD LYS A 100 29.607 27.568 55.893 1.00 4.90 C ATOM 31 CE LYS A 100 31.103 27.362 56.227 1.00 4.24 C ATOM 32 NZ LYS A 100 31.724 26.461 55.219 1.00 3.46 N ATOM 33 H LYS A 100 29.687 30.249 53.744 0.00 5.43 H ATOM 34 HA LYS A 100 28.074 30.156 55.245 0.00 5.43 H ATOM 35 HB2 LYS A 100 30.454 29.938 57.025 0.00 6.55 H ATOM 36 HB3 LYS A 100 28.911 30.381 57.806 0.00 6.55 H ATOM 37 HG2 LYS A 100 29.194 28.019 57.915 0.00 6.01 H ATOM 38 HG3 LYS A 100 27.874 28.396 56.772 0.00 6.01 H ATOM 39 HD2 LYS A 100 29.118 26.594 55.871 0.00 4.90 H ATOM 40 HD3 LYS A 100 29.531 28.046 54.916 0.00 4.90 H ATOM 41 HE2 LYS A 100 31.620 28.321 56.206 0.00 4.24 H ATOM 42 HE3 LYS A 100 31.201 26.907 57.212 0.00 4.24 H ATOM 43 HZ1 LYS A 100 32.671 26.171 55.537 0.00 3.46 H ATOM 44 HZ2 LYS A 100 31.136 25.613 55.090 0.00 3.46 H ATOM 45 HZ3 LYS A 100 31.810 26.953 54.307 0.00 3.46 H TER END """ pdb_str_06 = """ CRYST1 92.001 81.653 92.636 90.00 90.00 90.00 P 1 ATOM 1 N HIS A 46 37.660 32.481 45.654 1.00 2.96 N ATOM 2 CA HIS A 46 37.172 31.209 45.164 1.00 2.95 C ATOM 3 C HIS A 46 38.283 30.380 44.539 1.00 2.89 C ATOM 4 O HIS A 46 38.339 29.161 44.715 1.00 3.35 O ATOM 5 CB HIS A 46 36.051 31.456 44.144 1.00 3.48 C ATOM 6 CG HIS A 46 35.543 30.200 43.524 1.00 3.74 C ATOM 7 ND1 HIS A 46 34.849 29.246 44.252 1.00 4.29 N ATOM 8 CD2 HIS A 46 35.623 29.728 42.252 1.00 4.70 C ATOM 9 CE1 HIS A 46 34.526 28.252 43.427 1.00 5.04 C ATOM 10 NE2 HIS A 46 34.972 28.513 42.231 1.00 5.35 N ATOM 11 H HIS A 46 37.203 33.302 45.257 0.00 2.96 H ATOM 12 HA HIS A 46 36.770 30.639 46.002 0.00 2.95 H ATOM 13 HB2 HIS A 46 35.216 31.945 44.647 0.00 3.48 H ATOM 14 HB3 HIS A 46 36.432 32.095 43.347 0.00 3.48 H ATOM 15 HD2 HIS A 46 36.105 30.213 41.416 0.00 4.70 H ATOM 16 HE1 HIS A 46 33.978 27.365 43.707 0.00 5.04 H ATOM 17 HE2 HIS A 46 34.858 27.915 41.412 0.00 5.35 H ATOM 18 N TYR A 82 34.404 34.068 35.489 1.00 3.67 N ATOM 19 CA TYR A 82 33.058 34.470 35.852 1.00 4.09 C ATOM 20 C TYR A 82 32.814 35.947 35.518 1.00 4.50 C ATOM 21 O TYR A 82 31.919 36.549 36.083 1.00 5.48 O ATOM 22 CB TYR A 82 32.763 34.218 37.339 1.00 4.34 C ATOM 23 CG TYR A 82 32.983 32.796 37.768 1.00 4.48 C ATOM 24 CD1 TYR A 82 32.042 31.788 37.652 1.00 6.09 C ATOM 25 CD2 TYR A 82 34.208 32.403 38.324 1.00 5.43 C ATOM 26 CE1 TYR A 82 32.297 30.478 38.079 1.00 6.44 C ATOM 27 CE2 TYR A 82 34.463 31.117 38.746 1.00 6.09 C ATOM 28 CZ TYR A 82 33.492 30.163 38.630 1.00 5.63 C ATOM 29 OH TYR A 82 33.813 28.887 39.037 1.00 7.02 O ATOM 30 H TYR A 82 35.136 34.644 35.905 0.00 3.67 H ATOM 31 HA TYR A 82 32.361 33.855 35.282 0.00 4.09 H ATOM 32 HB2 TYR A 82 33.418 34.851 37.938 0.00 4.34 H ATOM 33 HB3 TYR A 82 31.720 34.467 37.536 0.00 4.34 H ATOM 34 HD1 TYR A 82 31.080 32.018 37.218 0.00 6.09 H ATOM 35 HD2 TYR A 82 34.988 33.143 38.426 0.00 5.43 H ATOM 36 HE1 TYR A 82 31.538 29.718 37.968 0.00 6.44 H ATOM 37 HE2 TYR A 82 35.425 30.864 39.166 0.00 6.09 H ATOM 38 HH TYR A 82 34.721 28.871 39.406 0.00 7.02 H TER END """ pdb_str_07 = """ CRYST1 92.001 81.653 92.636 90.00 90.00 90.00 P 1 ATOM 1 N TRP A 79 36.523 35.243 40.298 1.00 2.80 N ATOM 2 CA TRP A 79 37.553 34.690 39.436 1.00 2.81 C ATOM 3 C TRP A 79 37.276 35.034 37.968 1.00 2.94 C ATOM 4 O TRP A 79 36.181 35.406 37.555 1.00 3.41 O ATOM 5 CB TRP A 79 37.708 33.167 39.695 1.00 3.01 C ATOM 6 CG TRP A 79 38.851 32.622 38.907 1.00 2.97 C ATOM 7 CD1 TRP A 79 38.783 31.757 37.835 1.00 3.37 C ATOM 8 CD2 TRP A 79 40.216 33.066 38.974 1.00 2.97 C ATOM 9 NE1 TRP A 79 40.007 31.653 37.234 1.00 3.59 N ATOM 10 CE2 TRP A 79 40.904 32.432 37.915 1.00 3.36 C ATOM 11 CE3 TRP A 79 40.916 33.926 39.834 1.00 3.10 C ATOM 12 CZ2 TRP A 79 42.265 32.638 37.694 1.00 3.79 C ATOM 13 CZ3 TRP A 79 42.262 34.125 39.620 1.00 3.56 C ATOM 14 CH2 TRP A 79 42.936 33.486 38.559 1.00 3.91 C ATOM 15 H TRP A 79 35.829 34.576 40.635 0.00 2.80 H ATOM 16 HA TRP A 79 38.523 35.133 39.660 0.00 2.81 H ATOM 17 HB2 TRP A 79 37.900 32.994 40.754 0.00 3.01 H ATOM 18 HB3 TRP A 79 36.797 32.650 39.392 0.00 3.01 H ATOM 19 HD1 TRP A 79 37.892 31.237 37.516 0.00 3.37 H ATOM 20 HE1 TRP A 79 40.218 31.087 36.412 0.00 3.59 H ATOM 21 HE3 TRP A 79 40.409 34.422 40.648 0.00 3.10 H ATOM 22 HZ2 TRP A 79 42.778 32.153 36.877 0.00 3.79 H ATOM 23 HZ3 TRP A 79 42.811 34.783 40.277 0.00 3.56 H ATOM 24 HH2 TRP A 79 43.992 33.661 38.419 0.00 3.91 H ATOM 25 N CYS A 80 38.352 34.909 37.174 1.00 3.00 N ATOM 26 CA CYS A 80 38.402 35.365 35.802 1.00 3.10 C ATOM 27 C CYS A 80 37.414 34.669 34.877 1.00 3.15 C ATOM 28 O CYS A 80 37.027 35.264 33.865 1.00 3.71 O ATOM 29 CB CYS A 80 39.810 35.172 35.248 1.00 3.25 C ATOM 30 SG CYS A 80 41.066 36.088 36.167 1.00 3.60 S ATOM 31 H CYS A 80 39.227 34.480 37.474 0.00 3.00 H ATOM 32 HA CYS A 80 38.140 36.423 35.815 0.00 3.10 H ATOM 33 HB2 CYS A 80 40.065 34.113 35.294 0.00 3.25 H ATOM 34 HB3 CYS A 80 39.833 35.516 34.214 0.00 3.25 H ATOM 35 HG CYS A 80 42.240 35.626 35.854 0.00 3.60 H TER END """ pdb_str_08 = """ CRYST1 92.001 81.653 92.636 90.00 90.00 90.00 P 1 ATOM 1 N ASN A 182 42.008 48.764 45.591 1.00 3.28 N ATOM 2 CA ASN A 182 42.783 48.041 44.578 1.00 3.17 C ATOM 3 C ASN A 182 43.821 47.226 45.348 1.00 3.11 C ATOM 4 O ASN A 182 44.658 47.790 46.058 1.00 3.87 O ATOM 5 CB ASN A 182 43.459 48.986 43.592 1.00 3.55 C ATOM 6 CG ASN A 182 44.085 48.267 42.393 1.00 3.58 C ATOM 7 OD1 ASN A 182 43.836 47.111 42.125 1.00 4.02 O ATOM 8 ND2 ASN A 182 44.900 49.025 41.636 1.00 4.32 N ATOM 9 H ASN A 182 42.578 49.382 46.169 0.00 3.28 H ATOM 10 HA ASN A 182 42.138 47.386 43.992 0.00 3.17 H ATOM 11 HB2 ASN A 182 42.717 49.688 43.211 0.00 3.55 H ATOM 12 HB3 ASN A 182 44.252 49.526 44.109 0.00 3.55 H ATOM 13 HD21 ASN A 182 45.357 48.622 40.818 0.00 4.32 H ATOM 14 HD22 ASN A 182 45.060 50.002 41.880 0.00 4.32 H ATOM 15 N CYS A 199 46.213 55.651 42.964 1.00 4.34 N ATOM 16 CA CYS A 199 45.027 55.155 43.649 1.00 4.13 C ATOM 17 C CYS A 199 44.678 55.992 44.881 1.00 4.14 C ATOM 18 O CYS A 199 43.527 56.354 45.051 1.00 4.67 O ATOM 19 CB CYS A 199 45.230 53.699 44.054 1.00 4.38 C ATOM 20 SG CYS A 199 45.239 52.572 42.629 1.00 5.33 S ATOM 21 H CYS A 199 46.997 55.000 42.910 0.00 4.34 H ATOM 22 HA CYS A 199 44.190 55.219 42.953 0.00 4.13 H ATOM 23 HB2 CYS A 199 46.187 53.603 44.567 0.00 4.38 H ATOM 24 HB3 CYS A 199 44.419 53.399 44.718 0.00 4.38 H ATOM 25 HG CYS A 199 45.824 51.462 42.971 0.00 5.33 H TER END """ pdb_str_08 = """ REMARK TeraChem refined 4gif from paper#3. CRYST1 44.527 44.527 62.306 90.00 90.00 120.00 P 3 2 1 ATOM 1 N GLY A 699 15.070 20.279 -8.791 1.00 41.37 N ATOM 2 CA GLY A 699 15.959 21.472 -8.994 1.00 47.67 C ATOM 3 C GLY A 699 17.394 21.058 -9.221 1.00 48.10 C ATOM 4 O GLY A 699 18.250 21.241 -8.344 1.00 41.66 O ATOM 5 H1 GLY A 699 14.792 20.199 -7.829 0.00 41.37 H ATOM 6 H2 GLY A 699 14.233 20.358 -9.345 0.00 41.37 H ATOM 7 H3 GLY A 699 15.516 19.412 -9.046 0.00 41.37 H ATOM 8 HA2 GLY A 699 15.591 22.007 -9.852 0.00 47.67 H ATOM 9 HA3 GLY A 699 15.887 22.080 -8.117 0.00 47.67 H ATOM 10 N GLY A 700 17.660 20.525 -10.408 1.00 41.60 N ATOM 11 CA GLY A 700 19.004 20.233 -10.807 1.00 43.78 C ATOM 12 C GLY A 700 19.511 18.859 -10.452 1.00 46.34 C ATOM 13 O GLY A 700 18.873 18.049 -9.769 1.00 39.15 O ATOM 14 H GLY A 700 16.979 20.531 -11.143 0.00 41.60 H ATOM 15 HA2 GLY A 700 19.064 20.345 -11.879 0.00 43.78 H ATOM 16 HA3 GLY A 700 19.680 20.944 -10.356 0.00 43.78 H ATOM 17 N TRP A 701 20.720 18.587 -10.943 1.00 50.97 N ATOM 18 CA TRP A 701 21.476 17.408 -10.630 1.00 42.20 C ATOM 19 C TRP A 701 22.145 17.536 -9.277 1.00 43.48 C ATOM 20 O TRP A 701 22.284 18.632 -8.720 1.00 39.93 O ATOM 21 CB TRP A 701 22.586 17.208 -11.665 1.00 44.80 C ATOM 22 CG TRP A 701 22.131 16.650 -12.966 1.00 65.21 C ATOM 23 CD1 TRP A 701 21.074 15.840 -13.215 1.00 64.00 C ATOM 24 CD2 TRP A 701 22.829 16.829 -14.230 1.00 68.71 C ATOM 25 NE1 TRP A 701 21.041 15.509 -14.565 1.00 68.77 N ATOM 26 CE2 TRP A 701 22.112 16.103 -15.203 1.00 69.04 C ATOM 27 CE3 TRP A 701 24.000 17.499 -14.598 1.00 61.62 C ATOM 28 CZ2 TRP A 701 22.531 16.049 -16.528 1.00 71.79 C ATOM 29 CZ3 TRP A 701 24.422 17.434 -15.907 1.00 67.16 C ATOM 30 CH2 TRP A 701 23.688 16.719 -16.866 1.00 62.88 C ATOM 31 H TRP A 701 21.180 19.285 -11.478 0.00 50.97 H ATOM 32 HA TRP A 701 20.820 16.555 -10.604 0.00 42.20 H ATOM 33 HB2 TRP A 701 23.068 18.166 -11.823 0.00 44.80 H ATOM 34 HB3 TRP A 701 23.340 16.564 -11.239 0.00 44.80 H ATOM 35 HD1 TRP A 701 20.342 15.458 -12.548 0.00 64.00 H ATOM 36 HE1 TRP A 701 20.352 14.945 -14.995 0.00 68.77 H ATOM 37 HE3 TRP A 701 24.572 18.034 -13.867 0.00 61.62 H ATOM 38 HZ2 TRP A 701 21.975 15.497 -17.259 0.00 71.79 H ATOM 39 HZ3 TRP A 701 25.322 17.931 -16.205 0.00 67.16 H ATOM 40 HH2 TRP A 701 24.040 16.687 -17.878 0.00 62.88 H ATOM 41 N VAL A 702 22.631 16.394 -8.783 1.00 36.81 N ATOM 42 CA VAL A 702 23.401 16.330 -7.566 1.00 30.75 C ATOM 43 C VAL A 702 24.745 15.734 -7.880 1.00 31.17 C ATOM 44 O VAL A 702 24.838 14.692 -8.548 1.00 31.66 O ATOM 45 CB VAL A 702 22.676 15.503 -6.502 1.00 33.84 C ATOM 46 CG1 VAL A 702 23.533 15.374 -5.252 1.00 40.89 C ATOM 47 CG2 VAL A 702 21.345 16.154 -6.171 1.00 28.22 C ATOM 48 H VAL A 702 22.483 15.542 -9.270 0.00 36.81 H ATOM 49 HA VAL A 702 23.527 17.332 -7.203 0.00 30.75 H ATOM 50 HB VAL A 702 22.499 14.521 -6.923 0.00 33.84 H ATOM 51 HG11 VAL A 702 22.999 14.817 -4.495 0.00 40.89 H ATOM 52 HG12 VAL A 702 24.465 14.869 -5.454 0.00 40.89 H ATOM 53 HG13 VAL A 702 23.759 16.354 -4.857 0.00 40.89 H ATOM 54 HG21 VAL A 702 20.802 15.542 -5.470 0.00 28.22 H ATOM 55 HG22 VAL A 702 21.512 17.123 -5.714 0.00 28.22 H ATOM 56 HG23 VAL A 702 20.738 16.283 -7.051 0.00 28.22 H ATOM 57 N SER A 703 25.798 16.383 -7.398 1.00 32.31 N ATOM 58 CA SER A 703 27.141 15.963 -7.656 1.00 35.26 C ATOM 59 C SER A 703 27.644 14.979 -6.632 1.00 39.64 C ATOM 60 O SER A 703 27.403 15.121 -5.420 1.00 38.44 O ATOM 61 CB SER A 703 28.014 17.203 -7.549 1.00 40.62 C ATOM 62 OG SER A 703 29.380 16.779 -7.413 1.00 43.63 O ATOM 63 H SER A 703 25.647 17.173 -6.782 0.00 32.31 H ATOM 64 HA SER A 703 27.210 15.529 -8.637 0.00 35.26 H ATOM 65 HB2 SER A 703 27.888 17.802 -8.434 0.00 40.62 H ATOM 66 HB3 SER A 703 27.728 17.770 -6.681 0.00 40.62 H ATOM 67 HG SER A 703 30.003 17.388 -7.792 0.00 43.63 H ATOM 68 N GLY A 704 28.455 14.029 -7.065 1.00 37.06 N ATOM 69 CA GLY A 704 29.073 13.126 -6.139 1.00 29.73 C ATOM 70 C GLY A 704 29.877 13.841 -5.095 1.00 38.41 C ATOM 71 O GLY A 704 30.031 13.322 -3.975 1.00 38.38 O ATOM 72 H GLY A 704 28.609 13.898 -8.043 0.00 37.06 H ATOM 73 HA2 GLY A 704 28.340 12.535 -5.622 0.00 29.73 H ATOM 74 HA3 GLY A 704 29.733 12.476 -6.688 0.00 29.73 H ATOM 75 N GLU A 705 30.438 15.004 -5.402 1.00 37.55 N ATOM 76 CA GLU A 705 31.276 15.692 -4.448 1.00 36.35 C ATOM 77 C GLU A 705 30.463 16.091 -3.247 1.00 39.10 C ATOM 78 O GLU A 705 30.867 15.907 -2.088 1.00 47.55 O ATOM 79 CB GLU A 705 31.872 16.928 -5.113 1.00 42.57 C ATOM 80 CG GLU A 705 32.688 17.787 -4.168 1.00 45.02 C ATOM 81 CD GLU A 705 33.950 17.119 -3.702 1.00 58.81 C ATOM 82 OE1 GLU A 705 34.474 16.261 -4.503 1.00 46.73 O ATOM 83 OE2 GLU A 705 34.438 17.444 -2.592 1.00 50.77 O ATOM 84 H GLU A 705 30.205 15.462 -6.262 0.00 37.55 H ATOM 85 HA GLU A 705 32.052 15.037 -4.099 0.00 36.35 H ATOM 86 HB2 GLU A 705 32.505 16.594 -5.916 0.00 42.57 H ATOM 87 HB3 GLU A 705 31.067 17.512 -5.533 0.00 42.57 H ATOM 88 HG2 GLU A 705 32.980 18.689 -4.686 0.00 45.02 H ATOM 89 HG3 GLU A 705 32.117 18.087 -3.302 0.00 45.02 H ATOM 90 N GLU A 706 29.303 16.696 -3.498 1.00 38.07 N ATOM 91 CA GLU A 706 28.486 17.183 -2.426 1.00 39.69 C ATOM 92 C GLU A 706 27.797 16.050 -1.724 1.00 39.42 C ATOM 93 O GLU A 706 27.539 16.154 -0.510 1.00 38.24 O ATOM 94 CB GLU A 706 27.512 18.247 -2.901 1.00 35.17 C ATOM 95 CG GLU A 706 26.431 17.705 -3.807 1.00 38.10 C ATOM 96 CD GLU A 706 25.664 18.815 -4.477 1.00 57.89 C ATOM 97 OE1 GLU A 706 25.413 19.846 -3.791 1.00 50.66 O ATOM 98 OE2 GLU A 706 25.314 18.642 -5.695 1.00 48.71 O ATOM 99 H GLU A 706 28.972 16.755 -4.435 0.00 38.07 H ATOM 100 HA GLU A 706 29.133 17.611 -1.685 0.00 39.69 H ATOM 101 HB2 GLU A 706 27.067 18.705 -2.034 0.00 35.17 H ATOM 102 HB3 GLU A 706 28.089 19.005 -3.408 0.00 35.17 H ATOM 103 HG2 GLU A 706 26.832 17.057 -4.562 0.00 38.10 H ATOM 104 HG3 GLU A 706 25.725 17.118 -3.234 0.00 38.10 H ATOM 105 N PHE A 707 27.503 14.961 -2.415 1.00 37.02 N ATOM 106 CA PHE A 707 26.962 13.796 -1.769 1.00 32.56 C ATOM 107 C PHE A 707 27.991 13.196 -0.847 1.00 34.48 C ATOM 108 O PHE A 707 27.665 12.813 0.297 1.00 35.80 O ATOM 109 CB PHE A 707 26.521 12.797 -2.835 1.00 29.07 C ATOM 110 CG PHE A 707 25.860 11.592 -2.243 1.00 30.32 C ATOM 111 CD1 PHE A 707 24.564 11.683 -1.746 1.00 31.95 C ATOM 112 CD2 PHE A 707 26.535 10.385 -2.158 1.00 26.61 C ATOM 113 CE1 PHE A 707 23.956 10.588 -1.161 1.00 25.92 C ATOM 114 CE2 PHE A 707 25.918 9.279 -1.598 1.00 28.88 C ATOM 115 CZ PHE A 707 24.633 9.382 -1.089 1.00 28.57 C ATOM 116 H PHE A 707 27.642 14.942 -3.405 0.00 37.02 H ATOM 117 HA PHE A 707 26.126 14.069 -1.152 0.00 32.56 H ATOM 118 HB2 PHE A 707 25.833 13.321 -3.479 0.00 29.07 H ATOM 119 HB3 PHE A 707 27.376 12.511 -3.423 0.00 29.07 H ATOM 120 HD1 PHE A 707 24.036 12.613 -1.824 0.00 31.95 H ATOM 121 HD2 PHE A 707 27.531 10.310 -2.547 0.00 26.61 H ATOM 122 HE1 PHE A 707 22.968 10.672 -0.765 0.00 25.92 H ATOM 123 HE2 PHE A 707 26.429 8.341 -1.574 0.00 28.88 H ATOM 124 HZ PHE A 707 24.157 8.525 -0.658 0.00 28.57 H ATOM 125 N TYR A 708 29.236 13.098 -1.268 1.00 34.29 N ATOM 126 CA TYR A 708 30.277 12.623 -0.382 1.00 36.58 C ATOM 127 C TYR A 708 30.320 13.499 0.845 1.00 41.56 C ATOM 128 O TYR A 708 30.453 13.023 1.987 1.00 34.18 O ATOM 129 CB TYR A 708 31.615 12.683 -1.130 1.00 40.06 C ATOM 130 CG TYR A 708 32.815 12.697 -0.223 1.00 50.68 C ATOM 131 CD1 TYR A 708 33.394 11.526 0.246 1.00 49.45 C ATOM 132 CD2 TYR A 708 33.367 13.907 0.176 1.00 49.91 C ATOM 133 CE1 TYR A 708 34.501 11.561 1.073 1.00 41.40 C ATOM 134 CE2 TYR A 708 34.464 13.958 1.022 1.00 43.78 C ATOM 135 CZ TYR A 708 35.046 12.779 1.450 1.00 54.11 C ATOM 136 OH TYR A 708 36.169 12.761 2.232 1.00 64.61 O ATOM 137 H TYR A 708 29.478 13.332 -2.210 0.00 34.29 H ATOM 138 HA TYR A 708 30.063 11.625 -0.041 0.00 36.58 H ATOM 139 HB2 TYR A 708 31.653 11.838 -1.801 0.00 40.06 H ATOM 140 HB3 TYR A 708 31.613 13.581 -1.724 0.00 40.06 H ATOM 141 HD1 TYR A 708 32.978 10.579 -0.043 0.00 49.45 H ATOM 142 HD2 TYR A 708 32.936 14.821 -0.182 0.00 49.91 H ATOM 143 HE1 TYR A 708 34.957 10.659 1.424 0.00 41.40 H ATOM 144 HE2 TYR A 708 34.871 14.901 1.325 0.00 43.78 H ATOM 145 HH TYR A 708 36.479 13.620 2.569 0.00 64.61 H ATOM 146 N MET A 709 30.245 14.805 0.628 1.00 37.42 N ATOM 147 CA MET A 709 30.379 15.747 1.708 1.00 35.46 C ATOM 148 C MET A 709 29.255 15.567 2.703 1.00 36.86 C ATOM 149 O MET A 709 29.476 15.499 3.929 1.00 35.98 O ATOM 150 CB MET A 709 30.404 17.127 1.085 1.00 38.95 C ATOM 151 CG MET A 709 30.743 18.213 2.077 1.00 50.16 C ATOM 152 SD MET A 709 31.458 19.684 1.175 1.00 66.11 S ATOM 153 CE MET A 709 30.145 19.953 -0.108 1.00 41.84 C ATOM 154 H MET A 709 30.243 15.155 -0.307 0.00 37.42 H ATOM 155 HA MET A 709 31.292 15.562 2.248 0.00 35.46 H ATOM 156 HB2 MET A 709 31.158 17.101 0.311 0.00 38.95 H ATOM 157 HB3 MET A 709 29.457 17.316 0.610 0.00 38.95 H ATOM 158 HG2 MET A 709 29.883 18.535 2.639 0.00 50.16 H ATOM 159 HG3 MET A 709 31.522 17.904 2.749 0.00 50.16 H ATOM 160 HE1 MET A 709 30.384 20.878 -0.598 0.00 41.84 H ATOM 161 HE2 MET A 709 30.174 19.148 -0.817 0.00 41.84 H ATOM 162 HE3 MET A 709 29.182 20.014 0.365 0.00 41.84 H ATOM 163 N LEU A 710 28.025 15.457 2.207 1.00 33.64 N ATOM 164 CA LEU A 710 26.915 15.247 3.099 1.00 27.67 C ATOM 165 C LEU A 710 27.097 13.947 3.837 1.00 32.44 C ATOM 166 O LEU A 710 26.861 13.854 5.061 1.00 26.79 O ATOM 167 CB LEU A 710 25.610 15.252 2.324 1.00 22.03 C ATOM 168 CG LEU A 710 24.386 15.176 3.226 1.00 24.87 C ATOM 169 CD1 LEU A 710 24.300 16.391 4.135 1.00 25.86 C ATOM 170 CD2 LEU A 710 23.125 15.071 2.389 1.00 25.17 C ATOM 171 H LEU A 710 27.864 15.542 1.223 0.00 33.64 H ATOM 172 HA LEU A 710 26.913 16.015 3.849 0.00 27.67 H ATOM 173 HB2 LEU A 710 25.564 16.168 1.751 0.00 22.03 H ATOM 174 HB3 LEU A 710 25.612 14.427 1.623 0.00 22.03 H ATOM 175 HG LEU A 710 24.460 14.288 3.843 0.00 24.87 H ATOM 176 HD11 LEU A 710 23.371 16.382 4.690 0.00 25.86 H ATOM 177 HD12 LEU A 710 25.110 16.428 4.848 0.00 25.86 H ATOM 178 HD13 LEU A 710 24.327 17.298 3.540 0.00 25.86 H ATOM 179 HD21 LEU A 710 22.254 14.993 3.027 0.00 25.17 H ATOM 180 HD22 LEU A 710 23.012 15.952 1.772 0.00 25.17 H ATOM 181 HD23 LEU A 710 23.155 14.205 1.740 0.00 25.17 H ATOM 182 N THR A 711 27.526 12.921 3.114 1.00 30.10 N ATOM 183 CA THR A 711 27.779 11.633 3.712 1.00 31.25 C ATOM 184 C THR A 711 28.685 11.762 4.900 1.00 32.95 C ATOM 185 O THR A 711 28.455 11.099 5.925 1.00 33.36 O ATOM 186 CB THR A 711 28.386 10.697 2.679 1.00 29.81 C ATOM 187 OG1 THR A 711 27.385 10.412 1.696 1.00 34.35 O ATOM 188 CG2 THR A 711 28.797 9.384 3.275 1.00 35.06 C ATOM 189 H THR A 711 27.704 13.042 2.140 0.00 30.10 H ATOM 190 HA THR A 711 26.867 11.197 4.076 0.00 31.25 H ATOM 191 HB THR A 711 29.223 11.192 2.219 0.00 29.81 H ATOM 192 HG1 THR A 711 27.324 11.115 1.047 0.00 34.35 H ATOM 193 HG21 THR A 711 29.122 8.727 2.483 0.00 35.06 H ATOM 194 HG22 THR A 711 29.609 9.506 3.976 0.00 35.06 H ATOM 195 HG23 THR A 711 27.960 8.930 3.787 0.00 35.06 H ATOM 196 N ARG A 712 29.737 12.566 4.812 1.00 32.03 N ATOM 197 CA ARG A 712 30.647 12.663 5.921 1.00 26.64 C ATOM 198 C ARG A 712 29.970 13.247 7.139 1.00 32.90 C ATOM 199 O ARG A 712 30.237 12.827 8.277 1.00 33.29 O ATOM 200 CB ARG A 712 31.837 13.535 5.589 1.00 30.63 C ATOM 201 CG ARG A 712 32.654 13.052 4.409 1.00 39.48 C ATOM 202 CD ARG A 712 34.133 13.138 4.708 1.00 40.16 C ATOM 203 NE ARG A 712 34.511 11.927 5.426 1.00 62.76 N ATOM 204 CZ ARG A 712 35.605 11.760 6.150 1.00 60.65 C ATOM 205 NH1 ARG A 712 36.400 12.772 6.446 1.00 52.71 N ATOM 206 NH2 ARG A 712 35.894 10.534 6.582 1.00 58.33 N ATOM 207 H ARG A 712 29.925 13.056 3.961 0.00 32.03 H ATOM 208 HA ARG A 712 30.980 11.676 6.204 0.00 26.64 H ATOM 209 HB2 ARG A 712 31.491 14.542 5.410 0.00 30.63 H ATOM 210 HB3 ARG A 712 32.459 13.555 6.475 0.00 30.63 H ATOM 211 HG2 ARG A 712 32.401 12.030 4.155 0.00 39.48 H ATOM 212 HG3 ARG A 712 32.428 13.637 3.533 0.00 39.48 H ATOM 213 HD2 ARG A 712 34.714 13.206 3.813 0.00 40.16 H ATOM 214 HD3 ARG A 712 34.340 14.002 5.318 0.00 40.16 H ATOM 215 HE ARG A 712 33.967 11.117 5.234 0.00 62.76 H ATOM 216 HH11 ARG A 712 36.167 13.744 6.311 0.00 52.71 H ATOM 217 HH12 ARG A 712 37.211 12.595 6.993 0.00 52.71 H ATOM 218 HH21 ARG A 712 35.332 9.757 6.330 0.00 58.33 H ATOM 219 HH22 ARG A 712 36.671 10.376 7.179 0.00 58.33 H ATOM 220 N ARG A 713 29.120 14.247 6.950 1.00 30.30 N ATOM 221 CA ARG A 713 28.444 14.843 8.075 1.00 29.15 C ATOM 222 C ARG A 713 27.617 13.790 8.765 1.00 28.45 C ATOM 223 O ARG A 713 27.542 13.766 10.013 1.00 29.64 O ATOM 224 CB ARG A 713 27.571 16.011 7.627 1.00 24.07 C ATOM 225 CG ARG A 713 28.420 17.178 7.132 1.00 26.08 C ATOM 226 CD ARG A 713 27.623 18.183 6.342 1.00 28.20 C ATOM 227 NE ARG A 713 26.584 18.776 7.166 1.00 33.49 N ATOM 228 CZ ARG A 713 25.613 19.529 6.681 1.00 30.40 C ATOM 229 NH1 ARG A 713 25.461 19.681 5.377 1.00 29.85 N ATOM 230 NH2 ARG A 713 24.770 20.141 7.497 1.00 35.75 N ATOM 231 H ARG A 713 28.872 14.523 6.023 0.00 30.30 H ATOM 232 HA ARG A 713 29.166 15.178 8.800 0.00 29.15 H ATOM 233 HB2 ARG A 713 26.925 15.664 6.834 0.00 24.07 H ATOM 234 HB3 ARG A 713 26.959 16.324 8.455 0.00 24.07 H ATOM 235 HG2 ARG A 713 28.892 17.661 7.980 0.00 26.08 H ATOM 236 HG3 ARG A 713 29.206 16.812 6.487 0.00 26.08 H ATOM 237 HD2 ARG A 713 28.271 18.956 5.954 0.00 28.20 H ATOM 238 HD3 ARG A 713 27.168 17.674 5.504 0.00 28.20 H ATOM 239 HE ARG A 713 26.634 18.649 8.173 0.00 33.49 H ATOM 240 HH11 ARG A 713 26.042 19.210 4.723 0.00 29.85 H ATOM 241 HH12 ARG A 713 24.750 20.275 5.015 0.00 29.85 H ATOM 242 HH21 ARG A 713 24.890 20.107 8.505 0.00 35.75 H ATOM 243 HH22 ARG A 713 23.993 20.635 7.128 0.00 35.75 H ATOM 244 N VAL A 714 26.972 12.914 8.007 1.00 26.72 N ATOM 245 CA VAL A 714 26.192 11.851 8.599 1.00 30.57 C ATOM 246 C VAL A 714 27.080 10.921 9.377 1.00 32.73 C ATOM 247 O VAL A 714 26.697 10.481 10.481 1.00 26.73 O ATOM 248 CB VAL A 714 25.383 11.126 7.522 1.00 25.09 C ATOM 249 CG1 VAL A 714 24.777 9.828 8.038 1.00 23.99 C ATOM 250 CG2 VAL A 714 24.289 12.054 7.041 1.00 21.72 C ATOM 251 H VAL A 714 27.043 12.979 7.012 0.00 26.72 H ATOM 252 HA VAL A 714 25.515 12.267 9.323 0.00 30.57 H ATOM 253 HB VAL A 714 26.059 10.901 6.709 0.00 25.09 H ATOM 254 HG11 VAL A 714 24.189 9.377 7.252 0.00 23.99 H ATOM 255 HG12 VAL A 714 25.531 9.121 8.344 0.00 23.99 H ATOM 256 HG13 VAL A 714 24.126 10.026 8.878 0.00 23.99 H ATOM 257 HG21 VAL A 714 23.710 11.580 6.259 0.00 21.72 H ATOM 258 HG22 VAL A 714 23.620 12.292 7.861 0.00 21.72 H ATOM 259 HG23 VAL A 714 24.692 12.977 6.652 0.00 21.72 H ATOM 260 N LEU A 715 28.258 10.604 8.859 1.00 28.49 N ATOM 261 CA LEU A 715 29.170 9.756 9.587 1.00 29.67 C ATOM 262 C LEU A 715 29.560 10.386 10.906 1.00 31.84 C ATOM 263 O LEU A 715 29.632 9.708 11.954 1.00 34.88 O ATOM 264 CB LEU A 715 30.418 9.526 8.756 1.00 32.96 C ATOM 265 CG LEU A 715 31.489 8.727 9.486 1.00 36.94 C ATOM 266 CD1 LEU A 715 30.959 7.391 9.989 1.00 33.20 C ATOM 267 CD2 LEU A 715 32.672 8.524 8.552 1.00 34.70 C ATOM 268 H LEU A 715 28.512 10.934 7.951 0.00 28.49 H ATOM 269 HA LEU A 715 28.686 8.826 9.827 0.00 29.67 H ATOM 270 HB2 LEU A 715 30.123 8.996 7.859 0.00 32.96 H ATOM 271 HB3 LEU A 715 30.812 10.485 8.459 0.00 32.96 H ATOM 272 HG LEU A 715 31.828 9.302 10.335 0.00 36.94 H ATOM 273 HD11 LEU A 715 31.769 6.798 10.391 0.00 33.20 H ATOM 274 HD12 LEU A 715 30.219 7.524 10.761 0.00 33.20 H ATOM 275 HD13 LEU A 715 30.509 6.838 9.170 0.00 33.20 H ATOM 276 HD21 LEU A 715 33.466 7.985 9.052 0.00 34.70 H ATOM 277 HD22 LEU A 715 32.367 7.954 7.683 0.00 34.70 H ATOM 278 HD23 LEU A 715 33.066 9.476 8.214 0.00 34.70 H ATOM 279 N GLN A 716 29.855 11.674 10.903 1.00 33.08 N ATOM 280 CA GLN A 716 30.243 12.326 12.122 1.00 30.92 C ATOM 281 C GLN A 716 29.094 12.308 13.101 1.00 35.88 C ATOM 282 O GLN A 716 29.317 12.160 14.323 1.00 35.57 O ATOM 283 CB GLN A 716 30.691 13.748 11.812 1.00 25.47 C ATOM 284 CG GLN A 716 31.228 14.470 13.037 1.00 34.92 C ATOM 285 CD GLN A 716 32.503 13.880 13.553 1.00 35.99 C ATOM 286 OE1 GLN A 716 33.090 12.953 12.956 1.00 44.99 O ATOM 287 NE2 GLN A 716 32.995 14.386 14.670 1.00 41.21 N ATOM 288 H GLN A 716 29.840 12.185 10.043 0.00 33.08 H ATOM 289 HA GLN A 716 31.039 11.782 12.592 0.00 30.92 H ATOM 290 HB2 GLN A 716 31.462 13.686 11.061 0.00 25.47 H ATOM 291 HB3 GLN A 716 29.863 14.304 11.405 0.00 25.47 H ATOM 292 HG2 GLN A 716 31.427 15.504 12.790 0.00 34.92 H ATOM 293 HG3 GLN A 716 30.505 14.475 13.838 0.00 34.92 H ATOM 294 HE21 GLN A 716 32.586 15.167 15.144 0.00 41.21 H ATOM 295 HE22 GLN A 716 33.847 14.018 15.026 0.00 41.21 H ATOM 296 N LEU A 717 27.864 12.470 12.626 1.00 28.19 N ATOM 297 CA LEU A 717 26.726 12.459 13.512 1.00 30.27 C ATOM 298 C LEU A 717 26.607 11.110 14.160 1.00 32.02 C ATOM 299 O LEU A 717 26.382 11.007 15.381 1.00 30.44 O ATOM 300 CB LEU A 717 25.449 12.767 12.747 1.00 26.79 C ATOM 301 CG LEU A 717 25.281 14.237 12.400 1.00 25.59 C ATOM 302 CD1 LEU A 717 24.170 14.375 11.375 1.00 24.52 C ATOM 303 CD2 LEU A 717 24.962 15.050 13.641 1.00 30.81 C ATOM 304 H LEU A 717 27.725 12.673 11.658 0.00 28.19 H ATOM 305 HA LEU A 717 26.877 13.161 14.313 0.00 30.27 H ATOM 306 HB2 LEU A 717 25.449 12.165 11.850 0.00 26.79 H ATOM 307 HB3 LEU A 717 24.605 12.457 13.346 0.00 26.79 H ATOM 308 HG LEU A 717 26.199 14.605 11.963 0.00 25.59 H ATOM 309 HD11 LEU A 717 23.988 15.413 11.142 0.00 24.52 H ATOM 310 HD12 LEU A 717 24.418 13.856 10.459 0.00 24.52 H ATOM 311 HD13 LEU A 717 23.250 13.957 11.765 0.00 24.52 H ATOM 312 HD21 LEU A 717 24.734 16.069 13.375 0.00 30.81 H ATOM 313 HD22 LEU A 717 24.103 14.633 14.152 0.00 30.81 H ATOM 314 HD23 LEU A 717 25.794 15.066 14.332 0.00 30.81 H ATOM 315 N GLU A 718 26.736 10.048 13.377 1.00 27.97 N ATOM 316 CA GLU A 718 26.652 8.718 13.928 1.00 30.39 C ATOM 317 C GLU A 718 27.697 8.553 15.000 1.00 35.12 C ATOM 318 O GLU A 718 27.440 7.979 16.072 1.00 37.15 O ATOM 319 CB GLU A 718 26.838 7.689 12.825 1.00 28.83 C ATOM 320 CG GLU A 718 25.611 7.582 11.938 1.00 34.52 C ATOM 321 CD GLU A 718 25.869 6.852 10.644 1.00 36.73 C ATOM 322 OE1 GLU A 718 27.045 6.815 10.187 1.00 38.37 O ATOM 323 OE2 GLU A 718 24.876 6.347 10.025 1.00 38.94 O ATOM 324 H GLU A 718 26.934 10.180 12.406 0.00 27.97 H ATOM 325 HA GLU A 718 25.706 8.578 14.420 0.00 30.39 H ATOM 326 HB2 GLU A 718 27.692 7.966 12.230 0.00 28.83 H ATOM 327 HB3 GLU A 718 27.049 6.729 13.275 0.00 28.83 H ATOM 328 HG2 GLU A 718 24.798 7.095 12.454 0.00 34.52 H ATOM 329 HG3 GLU A 718 25.275 8.569 11.656 0.00 34.52 H ATOM 330 N THR A 719 28.906 9.034 14.743 1.00 30.92 N ATOM 331 CA THR A 719 29.988 8.862 15.679 1.00 34.79 C ATOM 332 C THR A 719 29.710 9.599 16.970 1.00 33.65 C ATOM 333 O THR A 719 29.850 9.050 18.084 1.00 32.74 O ATOM 334 CB THR A 719 31.276 9.369 15.046 1.00 38.63 C ATOM 335 OG1 THR A 719 31.541 8.603 13.869 1.00 45.28 O ATOM 336 CG2 THR A 719 32.444 9.204 15.978 1.00 27.09 C ATOM 337 H THR A 719 29.082 9.474 13.866 0.00 30.92 H ATOM 338 HA THR A 719 30.100 7.823 15.933 0.00 34.79 H ATOM 339 HB THR A 719 31.142 10.403 14.777 0.00 38.63 H ATOM 340 HG1 THR A 719 31.037 8.912 13.113 0.00 45.28 H ATOM 341 HG21 THR A 719 33.352 9.484 15.467 0.00 27.09 H ATOM 342 HG22 THR A 719 32.332 9.833 16.849 0.00 27.09 H ATOM 343 HG23 THR A 719 32.519 8.178 16.303 0.00 27.09 H ATOM 344 N VAL A 720 29.344 10.867 16.887 1.00 30.38 N ATOM 345 CA VAL A 720 29.090 11.596 18.104 1.00 34.14 C ATOM 346 C VAL A 720 27.909 11.009 18.821 1.00 29.67 C ATOM 347 O VAL A 720 27.916 10.899 20.062 1.00 32.70 O ATOM 348 CB VAL A 720 28.877 13.079 17.806 1.00 38.12 C ATOM 349 CG1 VAL A 720 28.486 13.822 19.074 1.00 27.04 C ATOM 350 CG2 VAL A 720 30.150 13.670 17.214 1.00 38.95 C ATOM 351 H VAL A 720 29.216 11.308 15.996 0.00 30.38 H ATOM 352 HA VAL A 720 29.929 11.487 18.769 0.00 34.14 H ATOM 353 HB VAL A 720 28.076 13.161 17.081 0.00 38.12 H ATOM 354 HG11 VAL A 720 28.422 14.880 18.867 0.00 27.04 H ATOM 355 HG12 VAL A 720 27.530 13.493 19.459 0.00 27.04 H ATOM 356 HG13 VAL A 720 29.233 13.673 19.841 0.00 27.04 H ATOM 357 HG21 VAL A 720 30.012 14.729 17.032 0.00 38.95 H ATOM 358 HG22 VAL A 720 30.971 13.546 17.907 0.00 38.95 H ATOM 359 HG23 VAL A 720 30.406 13.198 16.279 0.00 38.95 H ATOM 360 N LEU A 721 26.850 10.659 18.104 1.00 32.97 N ATOM 361 CA LEU A 721 25.655 10.220 18.781 1.00 29.81 C ATOM 362 C LEU A 721 25.909 8.920 19.474 1.00 33.43 C ATOM 363 O LEU A 721 25.400 8.690 20.584 1.00 35.89 O ATOM 364 CB LEU A 721 24.499 10.123 17.804 1.00 29.64 C ATOM 365 CG LEU A 721 23.183 9.661 18.425 1.00 27.60 C ATOM 366 CD1 LEU A 721 22.791 10.477 19.651 1.00 25.63 C ATOM 367 CD2 LEU A 721 22.100 9.749 17.356 1.00 21.29 C ATOM 368 H LEU A 721 26.832 10.770 17.110 0.00 32.97 H ATOM 369 HA LEU A 721 25.416 10.922 19.558 0.00 29.81 H ATOM 370 HB2 LEU A 721 24.360 11.104 17.374 0.00 29.64 H ATOM 371 HB3 LEU A 721 24.773 9.452 17.000 0.00 29.64 H ATOM 372 HG LEU A 721 23.284 8.626 18.732 0.00 27.60 H ATOM 373 HD11 LEU A 721 21.806 10.180 19.990 0.00 25.63 H ATOM 374 HD12 LEU A 721 23.486 10.330 20.463 0.00 25.63 H ATOM 375 HD13 LEU A 721 22.759 11.531 19.402 0.00 25.63 H ATOM 376 HD21 LEU A 721 21.145 9.433 17.752 0.00 21.29 H ATOM 377 HD22 LEU A 721 22.005 10.773 17.011 0.00 21.29 H ATOM 378 HD23 LEU A 721 22.344 9.126 16.509 0.00 21.29 H ATOM 379 N GLU A 722 26.689 8.023 18.880 1.00 31.63 N ATOM 380 CA GLU A 722 26.996 6.791 19.569 1.00 37.13 C ATOM 381 C GLU A 722 27.681 7.072 20.888 1.00 38.76 C ATOM 382 O GLU A 722 27.423 6.419 21.912 1.00 35.26 O ATOM 383 CB GLU A 722 27.884 5.920 18.693 1.00 45.47 C ATOM 384 CG GLU A 722 27.867 4.492 19.180 1.00 58.76 C ATOM 385 CD GLU A 722 28.754 3.571 18.393 1.00 67.06 C ATOM 386 OE1 GLU A 722 29.380 4.008 17.395 1.00 60.66 O ATOM 387 OE2 GLU A 722 28.777 2.352 18.790 1.00 71.26 O ATOM 388 H GLU A 722 27.062 8.184 17.964 0.00 31.63 H ATOM 389 HA GLU A 722 26.083 6.271 19.810 0.00 37.13 H ATOM 390 HB2 GLU A 722 27.512 5.966 17.681 0.00 45.47 H ATOM 391 HB3 GLU A 722 28.888 6.313 18.682 0.00 45.47 H ATOM 392 HG2 GLU A 722 28.149 4.423 20.222 0.00 58.76 H ATOM 393 HG3 GLU A 722 26.862 4.092 19.112 0.00 58.76 H ATOM 394 N GLY A 723 28.611 8.021 20.878 1.00 42.23 N ATOM 395 CA GLY A 723 29.329 8.348 22.076 1.00 29.44 C ATOM 396 C GLY A 723 28.428 8.937 23.125 1.00 39.54 C ATOM 397 O GLY A 723 28.573 8.657 24.337 1.00 43.43 O ATOM 398 H GLY A 723 28.807 8.526 20.041 0.00 42.23 H ATOM 399 HA2 GLY A 723 29.784 7.471 22.504 0.00 29.44 H ATOM 400 HA3 GLY A 723 30.098 9.063 21.832 0.00 29.44 H ATOM 401 N VAL A 724 27.486 9.775 22.715 1.00 40.23 N ATOM 402 CA VAL A 724 26.537 10.322 23.660 1.00 37.40 C ATOM 403 C VAL A 724 25.717 9.217 24.254 1.00 36.96 C ATOM 404 O VAL A 724 25.477 9.171 25.474 1.00 36.78 O ATOM 405 CB VAL A 724 25.681 11.368 22.955 1.00 32.82 C ATOM 406 CG1 VAL A 724 24.351 11.595 23.651 1.00 28.42 C ATOM 407 CG2 VAL A 724 26.469 12.665 22.877 1.00 34.46 C ATOM 408 H VAL A 724 27.433 10.037 21.751 0.00 40.23 H ATOM 409 HA VAL A 724 27.062 10.778 24.481 0.00 37.40 H ATOM 410 HB VAL A 724 25.488 11.002 21.957 0.00 32.82 H ATOM 411 HG11 VAL A 724 23.823 12.403 23.165 0.00 28.42 H ATOM 412 HG12 VAL A 724 23.730 10.710 23.612 0.00 28.42 H ATOM 413 HG13 VAL A 724 24.505 11.862 24.688 0.00 28.42 H ATOM 414 HG21 VAL A 724 25.922 13.398 22.305 0.00 34.46 H ATOM 415 HG22 VAL A 724 26.633 13.057 23.875 0.00 34.46 H ATOM 416 HG23 VAL A 724 27.429 12.510 22.404 0.00 34.46 H ATOM 417 N VAL A 725 25.242 8.296 23.431 1.00 37.34 N ATOM 418 CA VAL A 725 24.420 7.246 23.967 1.00 40.18 C ATOM 419 C VAL A 725 25.180 6.446 24.997 1.00 42.80 C ATOM 420 O VAL A 725 24.618 6.042 26.029 1.00 40.56 O ATOM 421 CB VAL A 725 23.889 6.365 22.842 1.00 39.57 C ATOM 422 CG1 VAL A 725 23.167 5.170 23.425 1.00 45.86 C ATOM 423 CG2 VAL A 725 22.901 7.158 21.997 1.00 37.23 C ATOM 424 H VAL A 725 25.424 8.341 22.448 0.00 37.34 H ATOM 425 HA VAL A 725 23.586 7.674 24.502 0.00 40.18 H ATOM 426 HB VAL A 725 24.725 6.045 22.240 0.00 39.57 H ATOM 427 HG11 VAL A 725 22.667 4.636 22.642 0.00 45.86 H ATOM 428 HG12 VAL A 725 23.827 4.487 23.940 0.00 45.86 H ATOM 429 HG13 VAL A 725 22.419 5.505 24.133 0.00 45.86 H ATOM 430 HG21 VAL A 725 22.578 6.558 21.155 0.00 37.23 H ATOM 431 HG22 VAL A 725 22.034 7.396 22.595 0.00 37.23 H ATOM 432 HG23 VAL A 725 23.331 8.069 21.621 0.00 37.23 H ATOM 433 N SER A 726 26.455 6.151 24.770 1.00 40.16 N ATOM 434 CA SER A 726 27.149 5.314 25.705 1.00 40.36 C ATOM 435 C SER A 726 27.195 5.935 27.071 1.00 42.19 C ATOM 436 O SER A 726 27.040 5.249 28.094 1.00 45.48 O ATOM 437 CB SER A 726 28.566 5.059 25.251 1.00 33.03 C ATOM 438 OG SER A 726 28.491 3.936 24.394 1.00 42.08 O ATOM 439 H SER A 726 26.885 6.390 23.896 0.00 40.16 H ATOM 440 HA SER A 726 26.647 4.369 25.817 0.00 40.36 H ATOM 441 HB2 SER A 726 28.952 5.929 24.744 0.00 33.03 H ATOM 442 HB3 SER A 726 29.193 4.842 26.102 0.00 33.03 H ATOM 443 HG SER A 726 29.307 3.765 23.933 0.00 42.08 H ATOM 444 N GLN A 727 27.501 7.224 27.144 1.00 39.41 N ATOM 445 CA GLN A 727 27.619 7.821 28.448 1.00 42.13 C ATOM 446 C GLN A 727 26.258 7.911 29.084 1.00 44.78 C ATOM 447 O GLN A 727 26.144 7.769 30.316 1.00 48.64 O ATOM 448 CB GLN A 727 28.402 9.125 28.422 1.00 42.59 C ATOM 449 CG GLN A 727 27.984 10.052 27.304 1.00 48.01 C ATOM 450 CD GLN A 727 28.976 11.150 27.080 1.00 55.11 C ATOM 451 OE1 GLN A 727 29.255 11.976 27.969 1.00 59.74 O ATOM 452 NE2 GLN A 727 29.527 11.185 25.865 1.00 51.08 N ATOM 453 H GLN A 727 27.622 7.745 26.305 0.00 39.41 H ATOM 454 HA GLN A 727 28.154 7.131 29.078 0.00 42.13 H ATOM 455 HB2 GLN A 727 28.294 9.611 29.381 0.00 42.59 H ATOM 456 HB3 GLN A 727 29.443 8.859 28.304 0.00 42.59 H ATOM 457 HG2 GLN A 727 27.879 9.522 26.382 0.00 48.01 H ATOM 458 HG3 GLN A 727 27.026 10.506 27.517 0.00 48.01 H ATOM 459 HE21 GLN A 727 29.323 10.466 25.209 0.00 51.08 H ATOM 460 HE22 GLN A 727 29.992 12.012 25.560 0.00 51.08 H ATOM 461 N ILE A 728 25.193 8.075 28.317 1.00 39.39 N ATOM 462 CA ILE A 728 23.882 8.003 28.920 1.00 45.22 C ATOM 463 C ILE A 728 23.672 6.641 29.516 1.00 38.33 C ATOM 464 O ILE A 728 23.113 6.527 30.620 1.00 47.51 O ATOM 465 CB ILE A 728 22.813 8.408 27.908 1.00 43.04 C ATOM 466 CG1 ILE A 728 22.862 9.926 27.758 1.00 40.27 C ATOM 467 CG2 ILE A 728 21.438 7.920 28.319 1.00 44.30 C ATOM 468 CD1 ILE A 728 21.850 10.464 26.761 1.00 44.04 C ATOM 469 H ILE A 728 25.277 8.207 27.332 0.00 39.39 H ATOM 470 HA ILE A 728 23.838 8.679 29.756 0.00 45.22 H ATOM 471 HB ILE A 728 23.071 7.950 26.963 0.00 43.04 H ATOM 472 HG12 ILE A 728 22.687 10.368 28.731 0.00 40.27 H ATOM 473 HG13 ILE A 728 23.856 10.208 27.444 0.00 40.27 H ATOM 474 HG21 ILE A 728 20.702 8.212 27.587 0.00 44.30 H ATOM 475 HG22 ILE A 728 21.409 6.842 28.394 0.00 44.30 H ATOM 476 HG23 ILE A 728 21.149 8.334 29.276 0.00 44.30 H ATOM 477 HD11 ILE A 728 22.023 11.516 26.581 0.00 44.04 H ATOM 478 HD12 ILE A 728 21.932 9.945 25.813 0.00 44.04 H ATOM 479 HD13 ILE A 728 20.838 10.354 27.123 0.00 44.04 H ATOM 480 N ASP A 729 24.092 5.579 28.853 1.00 38.51 N ATOM 481 CA ASP A 729 23.914 4.271 29.436 1.00 41.71 C ATOM 482 C ASP A 729 24.766 4.125 30.673 1.00 43.82 C ATOM 483 O ASP A 729 24.338 3.523 31.679 1.00 47.00 O ATOM 484 CB ASP A 729 24.227 3.198 28.416 1.00 40.30 C ATOM 485 CG ASP A 729 23.109 3.028 27.407 1.00 47.94 C ATOM 486 OD1 ASP A 729 21.948 3.391 27.749 1.00 53.20 O ATOM 487 OD2 ASP A 729 23.414 2.492 26.298 1.00 59.90 O ATOM 488 H ASP A 729 24.485 5.673 27.940 0.00 38.51 H ATOM 489 HA ASP A 729 22.898 4.160 29.755 0.00 41.71 H ATOM 490 HB2 ASP A 729 25.148 3.421 27.906 0.00 40.30 H ATOM 491 HB3 ASP A 729 24.349 2.249 28.922 0.00 40.30 H ATOM 492 N ALA A 730 25.983 4.642 30.648 1.00 36.09 N ATOM 493 CA ALA A 730 26.859 4.525 31.778 1.00 42.42 C ATOM 494 C ALA A 730 26.253 5.176 33.000 1.00 45.35 C ATOM 495 O ALA A 730 26.341 4.631 34.114 1.00 49.17 O ATOM 496 CB ALA A 730 28.193 5.166 31.441 1.00 32.44 C ATOM 497 H ALA A 730 26.321 5.069 29.811 0.00 36.09 H ATOM 498 HA ALA A 730 26.991 3.488 32.038 0.00 42.42 H ATOM 499 HB1 ALA A 730 28.872 5.070 32.277 0.00 32.44 H ATOM 500 HB2 ALA A 730 28.622 4.672 30.583 0.00 32.44 H ATOM 501 HB3 ALA A 730 28.054 6.210 31.210 0.00 32.44 H ATOM 502 N VAL A 731 25.669 6.361 32.854 1.00 44.75 N ATOM 503 CA VAL A 731 25.121 6.992 34.029 1.00 49.69 C ATOM 504 C VAL A 731 23.809 6.355 34.377 1.00 46.73 C ATOM 505 O VAL A 731 23.455 6.229 35.568 1.00 49.90 O ATOM 506 CB VAL A 731 25.026 8.512 33.911 1.00 50.82 C ATOM 507 CG1 VAL A 731 26.426 9.081 33.738 1.00 47.71 C ATOM 508 CG2 VAL A 731 24.107 8.965 32.794 1.00 43.66 C ATOM 509 H VAL A 731 25.667 6.819 31.964 0.00 44.75 H ATOM 510 HA VAL A 731 25.769 6.770 34.857 0.00 49.69 H ATOM 511 HB VAL A 731 24.625 8.853 34.857 0.00 50.82 H ATOM 512 HG11 VAL A 731 26.389 10.163 33.731 0.00 47.71 H ATOM 513 HG12 VAL A 731 27.072 8.763 34.547 0.00 47.71 H ATOM 514 HG13 VAL A 731 26.852 8.751 32.803 0.00 47.71 H ATOM 515 HG21 VAL A 731 24.087 10.048 32.762 0.00 43.66 H ATOM 516 HG22 VAL A 731 24.461 8.606 31.840 0.00 43.66 H ATOM 517 HG23 VAL A 731 23.097 8.610 32.937 0.00 43.66 H ATOM 518 N GLY A 732 23.061 5.906 33.382 1.00 37.81 N ATOM 519 CA GLY A 732 21.818 5.247 33.679 1.00 51.03 C ATOM 520 C GLY A 732 22.038 4.014 34.505 1.00 49.13 C ATOM 521 O GLY A 732 21.242 3.699 35.408 1.00 51.28 O ATOM 522 H GLY A 732 23.318 6.049 32.428 0.00 37.81 H ATOM 523 HA2 GLY A 732 21.157 5.891 34.234 0.00 51.03 H ATOM 524 HA3 GLY A 732 21.346 4.974 32.749 0.00 51.03 H ATOM 525 N SER A 733 23.101 3.271 34.221 1.00 43.30 N ATOM 526 CA SER A 733 23.314 2.080 34.991 1.00 42.83 C ATOM 527 C SER A 733 23.882 2.400 36.343 1.00 52.33 C ATOM 528 O SER A 733 23.599 1.660 37.308 1.00 55.41 O ATOM 529 CB SER A 733 24.136 1.049 34.257 1.00 36.40 C ATOM 530 OG SER A 733 25.498 1.470 34.263 1.00 45.61 O ATOM 531 H SER A 733 23.681 3.477 33.428 0.00 43.30 H ATOM 532 HA SER A 733 22.356 1.637 35.195 0.00 42.83 H ATOM 533 HB2 SER A 733 24.034 0.100 34.765 0.00 36.40 H ATOM 534 HB3 SER A 733 23.763 0.961 33.249 0.00 36.40 H ATOM 535 HG SER A 733 26.054 0.936 33.706 0.00 45.61 H ATOM 536 N LYS A 734 24.627 3.486 36.508 1.00 51.05 N ATOM 537 CA LYS A 734 25.026 3.860 37.845 1.00 57.62 C ATOM 538 C LYS A 734 23.824 4.229 38.667 1.00 54.11 C ATOM 539 O LYS A 734 23.765 3.893 39.863 1.00 54.50 O ATOM 540 CB LYS A 734 26.014 5.010 37.832 1.00 56.52 C ATOM 541 CG LYS A 734 27.396 4.548 37.426 1.00 58.20 C ATOM 542 CD LYS A 734 28.351 5.721 37.317 1.00 58.87 C ATOM 543 CE LYS A 734 29.802 5.281 37.332 1.00 72.24 C ATOM 544 NZ LYS A 734 30.318 5.296 38.739 1.00 81.16 N ATOM 545 H LYS A 734 24.928 4.021 35.724 0.00 51.05 H ATOM 546 HA LYS A 734 25.463 3.008 38.339 0.00 57.62 H ATOM 547 HB2 LYS A 734 25.650 5.784 37.172 0.00 56.52 H ATOM 548 HB3 LYS A 734 26.065 5.422 38.831 0.00 56.52 H ATOM 549 HG2 LYS A 734 27.755 3.834 38.159 0.00 58.20 H ATOM 550 HG3 LYS A 734 27.351 4.039 36.473 0.00 58.20 H ATOM 551 HD2 LYS A 734 28.152 6.258 36.401 0.00 58.87 H ATOM 552 HD3 LYS A 734 28.181 6.416 38.131 0.00 58.87 H ATOM 553 HE2 LYS A 734 29.913 4.272 36.972 0.00 72.24 H ATOM 554 HE3 LYS A 734 30.439 5.936 36.768 0.00 72.24 H ATOM 555 HZ1 LYS A 734 31.242 4.900 38.793 0.00 81.16 H ATOM 556 HZ2 LYS A 734 30.368 6.241 39.081 0.00 81.16 H ATOM 557 HZ3 LYS A 734 29.719 4.775 39.360 0.00 81.16 H ATOM 558 N LEU A 735 22.852 4.925 38.092 1.00 56.42 N ATOM 559 CA LEU A 735 21.665 5.225 38.854 1.00 58.82 C ATOM 560 C LEU A 735 21.001 3.950 39.279 1.00 60.01 C ATOM 561 O LEU A 735 20.474 3.861 40.402 1.00 64.14 O ATOM 562 CB LEU A 735 20.695 6.076 38.052 1.00 54.50 C ATOM 563 CG LEU A 735 21.206 7.475 37.746 1.00 52.13 C ATOM 564 CD1 LEU A 735 20.140 8.219 36.957 1.00 49.71 C ATOM 565 CD2 LEU A 735 21.558 8.234 39.014 1.00 46.60 C ATOM 566 H LEU A 735 22.943 5.248 37.151 0.00 56.42 H ATOM 567 HA LEU A 735 21.932 5.726 39.768 0.00 58.82 H ATOM 568 HB2 LEU A 735 20.467 5.561 37.130 0.00 54.50 H ATOM 569 HB3 LEU A 735 19.780 6.161 38.627 0.00 54.50 H ATOM 570 HG LEU A 735 22.089 7.393 37.131 0.00 52.13 H ATOM 571 HD11 LEU A 735 20.486 9.211 36.689 0.00 49.71 H ATOM 572 HD12 LEU A 735 19.889 7.686 36.049 0.00 49.71 H ATOM 573 HD13 LEU A 735 19.242 8.323 37.554 0.00 49.71 H ATOM 574 HD21 LEU A 735 21.801 9.264 38.779 0.00 46.60 H ATOM 575 HD22 LEU A 735 20.722 8.229 39.701 0.00 46.60 H ATOM 576 HD23 LEU A 735 22.413 7.800 39.516 0.00 46.60 H ATOM 577 N LYS A 736 20.990 2.926 38.430 1.00 58.33 N ATOM 578 CA LYS A 736 20.410 1.678 38.849 1.00 59.37 C ATOM 579 C LYS A 736 21.199 1.038 39.963 1.00 58.66 C ATOM 580 O LYS A 736 20.592 0.438 40.871 1.00 62.81 O ATOM 581 CB LYS A 736 20.272 0.695 37.709 1.00 50.05 C ATOM 582 CG LYS A 736 19.202 1.095 36.705 1.00 62.51 C ATOM 583 CD LYS A 736 18.725 -0.160 35.981 1.00 75.22 C ATOM 584 CE LYS A 736 18.452 0.056 34.511 1.00 65.54 C ATOM 585 NZ LYS A 736 18.320 -1.286 33.855 1.00 62.41 N ATOM 586 H LYS A 736 21.345 3.032 37.506 0.00 58.33 H ATOM 587 HA LYS A 736 19.438 1.863 39.272 0.00 59.37 H ATOM 588 HB2 LYS A 736 21.225 0.567 37.215 0.00 50.05 H ATOM 589 HB3 LYS A 736 20.003 -0.255 38.146 0.00 50.05 H ATOM 590 HG2 LYS A 736 18.376 1.565 37.223 0.00 62.51 H ATOM 591 HG3 LYS A 736 19.599 1.815 36.006 0.00 62.51 H ATOM 592 HD2 LYS A 736 19.493 -0.917 36.064 0.00 75.22 H ATOM 593 HD3 LYS A 736 17.839 -0.555 36.464 0.00 75.22 H ATOM 594 HE2 LYS A 736 17.542 0.597 34.327 0.00 65.54 H ATOM 595 HE3 LYS A 736 19.277 0.554 34.032 0.00 65.54 H ATOM 596 HZ1 LYS A 736 18.141 -1.199 32.871 0.00 62.41 H ATOM 597 HZ2 LYS A 736 19.163 -1.820 33.975 0.00 62.41 H ATOM 598 HZ3 LYS A 736 17.562 -1.809 34.265 0.00 62.41 H ATOM 599 N MET A 737 22.523 1.109 39.949 1.00 50.55 N ATOM 600 CA MET A 737 23.259 0.607 41.088 1.00 52.81 C ATOM 601 C MET A 737 22.878 1.354 42.338 1.00 56.83 C ATOM 602 O MET A 737 22.724 0.746 43.409 1.00 55.78 O ATOM 603 CB MET A 737 24.752 0.739 40.859 1.00 55.31 C ATOM 604 CG MET A 737 25.300 -0.311 39.912 1.00 84.69 C ATOM 605 SD MET A 737 25.914 -1.845 40.787 1.00 97.70 S ATOM 606 CE MET A 737 24.357 -2.826 40.955 1.00 68.31 C ATOM 607 H MET A 737 22.997 1.534 39.182 0.00 50.55 H ATOM 608 HA MET A 737 22.988 -0.414 41.270 0.00 52.81 H ATOM 609 HB2 MET A 737 24.939 1.728 40.465 0.00 55.31 H ATOM 610 HB3 MET A 737 25.258 0.664 41.809 0.00 55.31 H ATOM 611 HG2 MET A 737 24.567 -0.621 39.186 0.00 84.69 H ATOM 612 HG3 MET A 737 26.164 0.065 39.393 0.00 84.69 H ATOM 613 HE1 MET A 737 24.643 -3.837 41.187 0.00 68.31 H ATOM 614 HE2 MET A 737 23.740 -2.424 41.737 0.00 68.31 H ATOM 615 HE3 MET A 737 23.857 -2.803 40.009 0.00 68.31 H ATOM 616 N LEU A 738 22.730 2.669 42.263 1.00 55.41 N ATOM 617 CA LEU A 738 22.312 3.405 43.430 1.00 56.92 C ATOM 618 C LEU A 738 20.994 2.890 43.939 1.00 60.54 C ATOM 619 O LEU A 738 20.787 2.751 45.162 1.00 52.99 O ATOM 620 CB LEU A 738 22.177 4.878 43.106 1.00 56.23 C ATOM 621 CG LEU A 738 23.508 5.577 42.862 1.00 55.46 C ATOM 622 CD1 LEU A 738 23.237 7.069 42.751 1.00 61.67 C ATOM 623 CD2 LEU A 738 24.487 5.301 43.992 1.00 62.08 C ATOM 624 H LEU A 738 22.888 3.149 41.401 0.00 55.41 H ATOM 625 HA LEU A 738 23.011 3.248 44.235 0.00 56.92 H ATOM 626 HB2 LEU A 738 21.532 4.991 42.251 0.00 56.23 H ATOM 627 HB3 LEU A 738 21.697 5.359 43.949 0.00 56.23 H ATOM 628 HG LEU A 738 23.926 5.223 41.932 0.00 55.46 H ATOM 629 HD11 LEU A 738 24.142 7.616 42.523 0.00 61.67 H ATOM 630 HD12 LEU A 738 22.501 7.276 41.984 0.00 61.67 H ATOM 631 HD13 LEU A 738 22.853 7.438 43.697 0.00 61.67 H ATOM 632 HD21 LEU A 738 25.348 5.954 43.915 0.00 62.08 H ATOM 633 HD22 LEU A 738 24.014 5.480 44.950 0.00 62.08 H ATOM 634 HD23 LEU A 738 24.840 4.280 43.976 0.00 62.08 H ATOM 635 N GLU A 739 20.064 2.621 43.036 1.00 58.03 N ATOM 636 CA GLU A 739 18.771 2.117 43.433 1.00 59.10 C ATOM 637 C GLU A 739 18.930 0.784 44.120 1.00 64.08 C ATOM 638 O GLU A 739 18.309 0.513 45.167 1.00 69.54 O ATOM 639 CB GLU A 739 17.894 2.031 42.198 1.00 59.69 C ATOM 640 CG GLU A 739 16.546 1.383 42.474 1.00 64.55 C ATOM 641 CD GLU A 739 16.356 0.036 41.802 1.00 77.44 C ATOM 642 OE1 GLU A 739 17.003 -0.211 40.741 1.00 71.79 O ATOM 643 OE2 GLU A 739 15.512 -0.742 42.332 1.00 85.32 O ATOM 644 H GLU A 739 20.237 2.812 42.071 0.00 58.03 H ATOM 645 HA GLU A 739 18.332 2.772 44.165 0.00 59.10 H ATOM 646 HB2 GLU A 739 17.776 3.041 41.834 0.00 59.69 H ATOM 647 HB3 GLU A 739 18.409 1.467 41.443 0.00 59.69 H ATOM 648 HG2 GLU A 739 16.371 1.261 43.529 0.00 64.55 H ATOM 649 HG3 GLU A 739 15.750 2.018 42.103 0.00 64.55 H ATOM 650 N ARG A 740 19.775 -0.082 43.580 1.00 61.20 N ATOM 651 CA ARG A 740 20.009 -1.362 44.191 1.00 59.46 C ATOM 652 C ARG A 740 20.671 -1.267 45.535 1.00 59.83 C ATOM 653 O ARG A 740 20.601 -2.248 46.304 1.00 60.93 O ATOM 654 CB ARG A 740 20.850 -2.230 43.269 1.00 49.08 C ATOM 655 CG ARG A 740 19.972 -2.961 42.273 1.00 55.55 C ATOM 656 CD ARG A 740 20.822 -3.702 41.260 1.00 60.68 C ATOM 657 NE ARG A 740 21.086 -2.945 40.039 1.00 61.26 N ATOM 658 CZ ARG A 740 20.407 -3.170 38.924 1.00 70.50 C ATOM 659 NH1 ARG A 740 19.212 -3.742 38.997 1.00 66.85 N ATOM 660 NH2 ARG A 740 20.911 -2.860 37.739 1.00 64.32 N ATOM 661 H ARG A 740 20.243 0.149 42.727 0.00 61.20 H ATOM 662 HA ARG A 740 19.065 -1.844 44.383 0.00 59.46 H ATOM 663 HB2 ARG A 740 21.572 -1.609 42.766 0.00 49.08 H ATOM 664 HB3 ARG A 740 21.380 -2.962 43.859 0.00 49.08 H ATOM 665 HG2 ARG A 740 19.352 -3.667 42.811 0.00 55.55 H ATOM 666 HG3 ARG A 740 19.311 -2.270 41.764 0.00 55.55 H ATOM 667 HD2 ARG A 740 21.779 -3.944 41.695 0.00 60.68 H ATOM 668 HD3 ARG A 740 20.363 -4.636 40.972 0.00 60.68 H ATOM 669 HE ARG A 740 21.862 -2.329 40.008 0.00 61.26 H ATOM 670 HH11 ARG A 740 18.749 -3.820 39.868 0.00 66.85 H ATOM 671 HH12 ARG A 740 18.904 -4.327 38.245 0.00 66.85 H ATOM 672 HH21 ARG A 740 21.872 -2.629 37.580 0.00 64.32 H ATOM 673 HH22 ARG A 740 20.350 -2.943 36.924 0.00 64.32 H ATOM 674 N LYS A 741 21.331 -0.168 45.845 1.00 53.92 N ATOM 675 CA LYS A 741 21.989 0.000 47.111 1.00 45.26 C ATOM 676 C LYS A 741 21.154 0.792 48.080 1.00 60.06 C ATOM 677 O LYS A 741 21.622 1.088 49.193 1.00 69.17 O ATOM 678 CB LYS A 741 23.365 0.611 46.921 1.00 48.09 C ATOM 679 CG LYS A 741 24.258 -0.331 46.141 1.00 54.85 C ATOM 680 CD LYS A 741 25.697 0.153 46.077 1.00 55.20 C ATOM 681 CE LYS A 741 26.515 -0.825 45.268 1.00 48.85 C ATOM 682 NZ LYS A 741 27.961 -0.476 45.250 1.00 55.05 N ATOM 683 H LYS A 741 21.477 0.525 45.142 0.00 53.92 H ATOM 684 HA LYS A 741 22.097 -0.975 47.554 0.00 45.26 H ATOM 685 HB2 LYS A 741 23.268 1.550 46.396 0.00 48.09 H ATOM 686 HB3 LYS A 741 23.782 0.811 47.897 0.00 48.09 H ATOM 687 HG2 LYS A 741 24.237 -1.307 46.609 0.00 54.85 H ATOM 688 HG3 LYS A 741 23.868 -0.434 45.139 0.00 54.85 H ATOM 689 HD2 LYS A 741 25.740 1.136 45.623 0.00 55.20 H ATOM 690 HD3 LYS A 741 26.101 0.234 47.077 0.00 55.20 H ATOM 691 HE2 LYS A 741 26.441 -1.818 45.673 0.00 48.85 H ATOM 692 HE3 LYS A 741 26.189 -0.845 44.242 0.00 48.85 H ATOM 693 HZ1 LYS A 741 28.445 -1.154 44.628 0.00 55.05 H ATOM 694 HZ2 LYS A 741 28.102 0.453 44.895 0.00 55.05 H ATOM 695 HZ3 LYS A 741 28.358 -0.523 46.173 0.00 55.05 H ATOM 696 N GLY A 742 19.910 1.104 47.723 1.00 56.17 N ATOM 697 CA GLY A 742 19.013 1.747 48.640 1.00 54.77 C ATOM 698 C GLY A 742 19.000 3.242 48.584 1.00 55.73 C ATOM 699 O GLY A 742 18.250 3.852 49.381 1.00 60.93 O ATOM 700 H GLY A 742 19.579 0.893 46.803 0.00 56.17 H ATOM 701 HA2 GLY A 742 18.005 1.415 48.444 0.00 54.77 H ATOM 702 HA3 GLY A 742 19.273 1.469 49.650 0.00 54.77 H ATOM 703 N TRP A 743 19.766 3.850 47.705 0.76 56.29 N ATOM 704 CA TRP A 743 19.678 5.267 47.476 0.76 48.88 C ATOM 705 C TRP A 743 18.566 5.554 46.485 0.76 56.42 C ATOM 706 O TRP A 743 17.705 4.676 46.247 0.76 62.22 O ATOM 707 CB TRP A 743 20.999 5.795 46.936 0.76 48.27 C ATOM 708 CG TRP A 743 22.177 5.490 47.790 0.76 50.77 C ATOM 709 CD1 TRP A 743 23.018 4.434 47.666 0.76 50.48 C ATOM 710 CD2 TRP A 743 22.654 6.278 48.904 0.76 50.29 C ATOM 711 NE1 TRP A 743 24.008 4.511 48.632 0.76 50.57 N ATOM 712 CE2 TRP A 743 23.799 5.631 49.409 0.76 50.92 C ATOM 713 CE3 TRP A 743 22.203 7.452 49.508 0.76 44.89 C ATOM 714 CZ2 TRP A 743 24.491 6.127 50.509 0.76 47.89 C ATOM 715 CZ3 TRP A 743 22.895 7.952 50.592 0.76 43.99 C ATOM 716 CH2 TRP A 743 24.027 7.290 51.087 0.76 43.43 C ATOM 717 OXT TRP A 743 18.594 6.700 45.923 0.76 56.42 O ATOM 718 H TRP A 743 20.242 3.312 47.012 0.00 56.29 H ATOM 719 HA TRP A 743 19.438 5.750 48.409 0.00 48.88 H ATOM 720 HB2 TRP A 743 21.149 5.361 45.958 0.00 48.27 H ATOM 721 HB3 TRP A 743 20.893 6.859 46.801 0.00 48.27 H ATOM 722 HD1 TRP A 743 22.994 3.639 46.957 0.00 50.48 H ATOM 723 HE1 TRP A 743 24.734 3.848 48.757 0.00 50.57 H ATOM 724 HE3 TRP A 743 21.327 7.938 49.134 0.00 44.89 H ATOM 725 HZ2 TRP A 743 25.355 5.623 50.895 0.00 47.89 H ATOM 726 HZ3 TRP A 743 22.564 8.847 51.079 0.00 43.99 H ATOM 727 HH2 TRP A 743 24.539 7.699 51.935 0.00 43.43 H TER HETATM 728 O HOH S 1 37.102 14.983 3.406 1.00 43.82 O HETATM 729 H1 HOH S 1 37.936 15.371 3.166 0.00 43.82 H HETATM 730 H2 HOH S 1 36.485 15.637 3.779 0.00 43.82 H HETATM 731 O HOH S 2 33.639 11.035 11.311 1.00 51.24 O HETATM 732 H1 HOH S 2 34.580 11.075 11.447 0.00 51.24 H HETATM 733 H2 HOH S 2 33.222 11.742 11.807 0.00 51.24 H HETATM 734 O HOH S 3 36.103 15.502 6.625 1.00 53.01 O HETATM 735 H1 HOH S 3 35.876 16.098 5.894 0.00 53.01 H HETATM 736 H2 HOH S 3 35.675 15.751 7.439 0.00 53.01 H HETATM 737 O HOH S 4 22.304 5.976 11.072 1.00 32.81 O HETATM 738 H1 HOH S 4 23.191 6.135 10.727 0.00 32.81 H HETATM 739 H2 HOH S 4 21.682 6.645 10.800 0.00 32.81 H HETATM 740 O HOH S 5 31.577 7.057 18.699 1.00 42.74 O HETATM 741 H1 HOH S 5 32.423 7.459 18.860 0.00 42.74 H HETATM 742 H2 HOH S 5 30.927 7.723 18.466 0.00 42.74 H HETATM 743 O HOH S 6 29.638 13.776 24.815 1.00 50.68 O HETATM 744 H1 HOH S 6 29.221 14.374 25.432 0.00 50.68 H HETATM 745 H2 HOH S 6 29.059 13.591 24.085 0.00 50.68 H HETATM 746 O HOH S 7 26.278 2.309 12.190 1.00 42.98 O HETATM 747 H1 HOH S 7 27.066 2.839 12.115 0.00 42.98 H HETATM 748 H2 HOH S 7 25.547 2.844 12.510 0.00 42.98 H HETATM 749 O HOH S 8 24.679 4.244 13.176 1.00 42.58 O HETATM 750 H1 HOH S 8 25.475 4.760 13.260 0.00 42.58 H HETATM 751 H2 HOH S 8 24.026 4.599 13.797 0.00 42.58 H HETATM 752 O HOH S 9 23.351 5.567 15.076 1.00 48.21 O HETATM 753 H1 HOH S 9 23.699 5.663 15.969 0.00 48.21 H HETATM 754 H2 HOH S 9 22.530 6.044 14.986 0.00 48.21 H HETATM 755 O HOH S 10 23.819 6.019 17.701 1.00 38.43 O HETATM 756 H1 HOH S 10 24.507 6.632 17.933 0.00 38.43 H HETATM 757 H2 HOH S 10 22.960 6.370 17.922 0.00 38.43 H HETATM 758 O HOH S 11 20.261 8.881 32.107 1.00 59.14 O HETATM 759 H1 HOH S 11 21.114 9.164 31.788 0.00 59.14 H HETATM 760 H2 HOH S 11 19.670 9.619 32.214 0.00 59.14 H HETATM 761 O HOH S 12 18.714 6.780 31.460 1.00 56.28 O HETATM 762 H1 HOH S 12 19.386 7.442 31.648 0.00 56.28 H HETATM 763 H2 HOH S 12 17.849 7.165 31.562 0.00 56.28 H HETATM 764 O HOH S 13 19.196 7.303 41.660 1.00 64.34 O HETATM 765 H1 HOH S 13 19.931 7.781 42.032 0.00 64.34 H HETATM 766 H2 HOH S 13 18.587 6.959 42.336 0.00 64.34 H HETATM 767 O HOH S 14 17.634 6.339 43.534 1.00 65.54 O HETATM 768 H1 HOH S 14 17.938 6.500 44.451 0.00 65.54 H HETATM 769 H2 HOH S 14 16.697 6.198 43.484 0.00 65.54 H """ pdb_str_09 = """ CRYST1 49.280 66.590 47.260 90.00 92.40 90.00 P 1 21 1 ATOM 1 N CYS A 186 22.251 3.226 21.792 1.00 3.34 N ATOM 2 CA CYS A 186 23.063 4.352 22.231 1.00 3.42 C ATOM 3 C CYS A 186 23.944 3.924 23.393 1.00 3.43 C ATOM 4 O CYS A 186 23.437 3.339 24.357 1.00 3.70 O ATOM 5 H CYS A 186 22.171 2.576 22.349 1.00 3.34 H ATOM 6 HA CYS A 186 23.637 4.658 21.511 1.00 3.42 H ATOM 7 CB ACYS A 186 22.122 5.488 22.658 0.70 3.77 C ATOM 8 SG ACYS A 186 23.034 6.948 23.170 0.70 5.03 S ATOM 9 HB2ACYS A 186 21.534 5.715 21.921 0.70 4.57 H ATOM 10 HB3ACYS A 186 21.559 5.185 23.388 0.70 4.57 H ATOM 11 HG ACYS A 186 23.472 7.506 22.202 0.70 8.84 H ATOM 12 CB BCYS A 186 22.198 5.514 22.639 0.30 4.57 C ATOM 13 SG BCYS A 186 22.935 7.156 23.001 0.30 8.84 S ATOM 14 HB2BCYS A 186 21.545 5.644 21.934 0.30 4.57 H ATOM 15 HB3BCYS A 186 21.709 5.241 23.431 0.30 4.57 H ATOM 16 HG BCYS A 186 23.377 7.628 21.990 0.30 8.84 H ATOM 17 N ATHR A 191 27.350 7.274 20.124 0.70 3.35 N ATOM 18 CA ATHR A 191 26.814 8.243 21.048 0.70 3.27 C ATOM 19 C ATHR A 191 25.587 8.983 20.559 0.70 3.53 C ATOM 20 O ATHR A 191 24.872 9.566 21.383 0.70 3.93 O ATOM 21 CB ATHR A 191 27.925 9.229 21.468 0.70 3.73 C ATOM 22 OG1ATHR A 191 28.519 9.718 20.259 0.70 5.22 O ATOM 23 CG2ATHR A 191 28.924 8.567 22.345 0.70 4.21 C ATOM 24 H ATHR A 191 28.031 7.538 19.670 0.70 4.73 H ATOM 25 HA ATHR A 191 26.502 7.738 21.815 0.70 5.22 H ATOM 26 HB ATHR A 191 27.562 9.964 21.987 0.70 5.81 H ATOM 27 HG1ATHR A 191 28.164 10.449 20.048 0.70 6.87 H ATOM 28 HG21ATHR A 191 29.610 9.206 22.594 0.70 6.53 H ATOM 29 HG22ATHR A 191 28.485 8.236 23.144 0.70 6.53 H ATOM 30 HG23ATHR A 191 29.331 7.826 21.870 0.70 6.53 H ATOM 31 N BTHR A 191 27.001 7.449 20.189 0.30 4.73 N ATOM 32 CA BTHR A 191 26.482 8.443 21.103 0.30 5.22 C ATOM 33 C BTHR A 191 25.280 9.248 20.599 0.30 6.06 C ATOM 34 O BTHR A 191 24.521 9.713 21.419 0.30 6.27 O ATOM 35 CB BTHR A 191 27.622 9.408 21.469 0.30 5.81 C ATOM 36 OG1BTHR A 191 28.300 9.871 20.275 0.30 6.87 O ATOM 37 CG2BTHR A 191 28.674 8.659 22.258 0.30 6.53 C ATOM 38 H BTHR A 191 27.648 7.727 19.695 0.30 4.73 H ATOM 39 HA BTHR A 191 26.148 7.950 21.868 0.30 5.22 H ATOM 40 HB BTHR A 191 27.235 10.146 21.966 0.30 5.81 H ATOM 41 HG1BTHR A 191 27.753 10.271 19.779 0.30 6.87 H ATOM 42 HG21BTHR A 191 29.396 9.264 22.491 0.30 6.53 H ATOM 43 HG22BTHR A 191 28.278 8.301 23.068 0.30 6.53 H ATOM 44 HG23BTHR A 191 29.024 7.931 21.721 0.30 6.53 H ATOM 45 N AGLN A 192 25.312 8.971 19.243 0.70 4.07 N ATOM 46 CA AGLN A 192 24.033 9.419 18.718 0.70 4.07 C ATOM 47 C AGLN A 192 23.734 10.895 18.979 0.70 3.82 C ATOM 48 O AGLN A 192 22.573 11.289 19.085 0.70 4.49 O ATOM 49 CB AGLN A 192 22.858 8.582 19.216 0.70 4.33 C ATOM 50 CG AGLN A 192 22.950 7.115 18.827 0.70 4.86 C ATOM 51 CD AGLN A 192 22.276 6.833 17.491 0.70 4.28 C ATOM 52 OE1AGLN A 192 22.194 7.713 16.613 0.70 5.70 O ATOM 53 NE2AGLN A 192 21.769 5.626 17.346 0.70 4.05 N ATOM 54 H AGLN A 192 25.865 8.703 18.642 0.70 5.54 H ATOM 55 HA AGLN A 192 24.128 9.297 17.760 0.70 5.05 H ATOM 56 HB2AGLN A 192 22.808 8.650 20.182 0.70 6.08 H ATOM 57 HB3AGLN A 192 22.034 8.952 18.862 0.70 6.08 H ATOM 58 HG2AGLN A 192 23.883 6.852 18.779 0.70 8.01 H ATOM 59 HG3AGLN A 192 22.537 6.572 19.517 0.70 8.01 H ATOM 60 HE21AGLN A 192 21.848 5.048 17.978 0.70 4.48 H ATOM 61 HE22AGLN A 192 21.359 5.416 16.620 0.70 4.48 H ATOM 62 N BGLN A 192 25.136 9.400 19.308 0.30 5.54 N ATOM 63 CA BGLN A 192 23.868 9.855 18.795 0.30 5.05 C ATOM 64 C BGLN A 192 23.555 11.302 19.135 0.30 5.35 C ATOM 65 O BGLN A 192 22.366 11.654 19.263 0.30 6.11 O ATOM 66 CB BGLN A 192 22.687 8.972 19.292 0.30 6.08 C ATOM 67 CG BGLN A 192 22.905 7.554 18.849 0.30 8.01 C ATOM 68 CD BGLN A 192 22.165 7.149 17.568 0.30 5.68 C ATOM 69 OE1BGLN A 192 22.003 7.967 16.661 0.30 8.03 O ATOM 70 NE2BGLN A 192 21.686 5.924 17.490 0.30 4.47 N ATOM 71 H BGLN A 192 25.744 9.250 18.719 0.30 5.54 H ATOM 72 HA BGLN A 192 23.959 9.781 17.832 0.30 5.05 H ATOM 73 HB2BGLN A 192 22.624 9.013 20.259 0.30 6.08 H ATOM 74 HB3BGLN A 192 21.848 9.307 18.938 0.30 6.08 H ATOM 75 HG2BGLN A 192 23.855 7.415 18.714 0.30 8.01 H ATOM 76 HG3BGLN A 192 22.630 6.961 19.565 0.30 8.01 H ATOM 77 HE21BGLN A 192 21.812 5.371 18.136 0.30 4.48 H ATOM 78 HE22BGLN A 192 21.247 5.677 16.793 0.30 4.48 H TER END """ def core(pdb_str, pair_proxies = None): pdb_inp = iotbx.pdb.input(source_info = None, lines = pdb_str) model = mmtbx.model.manager( model_input = pdb_inp, log = null_out()) model.process(make_restraints=True) return mmtbx.nci.hbond.find(model=model, pair_proxies=pair_proxies) def exercise_00(): r = core(pdb_str=pdb_str_00) #r.show() assert len(r.result) == 5 d_HA = flex.double() d_AD = flex.double() a_DHA = flex.double() for r in r.result: d_HA .append(r.d_HA ) d_AD .append(r.d_AD ) a_DHA.append(r.a_DHA) assert approx_equal(flex.mean(d_HA), 2.104, 1.e-2) assert approx_equal(flex.mean(d_AD), 2.899, 1.e-2) assert approx_equal(flex.mean(a_DHA), 153.2, 1.e-1) def exercise_01(): r = core(pdb_str=pdb_str_01) #r.show() assert len(r.result) == 2 r0 = r.result[0] r1 = r.result[1] for r_ in r.result: assert approx_equal(r_.d_HA, 2.206, 1.e-2) assert approx_equal(r_.d_AD, 3.065, 1.e-2) assert approx_equal(r_.a_DHA, 142.98, 1.e-1) assert str(r_.symop) == "x-y,-y,-z+1" assert [r0.i, r0.j] == [3,6], [r0.i, r0.j] assert [r1.i, r1.j] == [6,3], [r1.i, r1.j] def exercise_02(): r = core(pdb_str=pdb_str_02) #r.show() #r.as_pymol() assert len(r.result) == 2 r0 = r.result[0] r1 = r.result[1] assert approx_equal(r0.d_HA, 2.523, 1.e-2) assert approx_equal(r0.d_AD, 3.292, 1.e-2) assert approx_equal(r0.a_DHA, 149.378, 1.e-1) assert str(r0.symop) == "x,y,z" assert approx_equal(r1.d_HA, 1.644, 1.e-2) assert approx_equal(r1.d_AD, 2.472, 1.e-2) assert approx_equal(r1.a_DHA, 160.475, 1.e-1) assert str(r1.symop) == "x,y,z" def exercise_03(): r1 = core(pdb_str=pdb_str_00) assert len(r1.result) == 5 r2 = core(pdb_str=pdb_str_03, pair_proxies = r1.pair_proxies) assert len(r2.result) == 5, len(r2.result) r2.as_pymol() for a,b in zip(r1.result, r2.result): assert a.i == b.i assert a.j == b.j def exercise_04(): """ Case when A is not bonded to anything (based on 1yjp). """ r = core(pdb_str=pdb_str_04) def exercise_05(): """ Exercise the use of a_YAH. """ for pdb_str in [pdb_str_05, pdb_str_06, pdb_str_07, pdb_str_08]: r = core(pdb_str=pdb_str_05) assert len(r.result) == 0 and r.result == [] def exercise_06(): """ Q|R/TeraChem refined 4gif (paper #3). """ r = core(pdb_str=pdb_str_08) assert len(r.result) == 76 cntr = 0 for r_ in r.result: if(str(r_.symop)=="x,y,z"): continue cntr += 1 assert cntr == 12 # number of symmetry H bonds def exercise_07(): """ Altlocs. """ r = core(pdb_str=pdb_str_09) assert len(r.result) == 2 for i, r_ in enumerate(r.result): print (r_.i, r_.j) if(i==0): assert [r_.i, r_.j] == [10,19] elif(i==1): assert [r_.i, r_.j] == [15,33] else: assert 0 def exercise_08(): from libtbx import easy_run with open('exercise_08_01.pdb', 'w') as f: f.write(pdb_str_01) cmd = 'phenix.hbond exercise_08_01.pdb' rc = easy_run.go(cmd) for line in rc.stdout_lines: if line.find('Per residue')>-1: break else: assert 'no Pre' if __name__ == '__main__': t0 = time.time() exercise_00() exercise_01() exercise_02() exercise_03() exercise_04() exercise_05() exercise_06() exercise_07() exercise_08() print("OK. Time: %6.3f"%(time.time()-t0))