NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
22693 | 2jqc | 15273 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 HA ASP 1 HA ASP 1 -1.598 1.426 -2.462 2 H1 ASP 1 H1 ASP 1 -2.723 0.181 -0.776 3 H2 ASP 1 H2 ASP 1 -2.442 1.703 -0.223 4 H3 ASP 1 H3 ASP 1 -1.523 0.442 0.301 5 HB2 ASP 1 HB2 ASP 1 -0.457 3.043 -1.035 6 HB3 ASP 1 HB3 ASP 1 0.541 1.764 -0.326 7 H TRP 2 H TRP 2 -0.528 0.147 -3.972 8 HA TRP 2 HA TRP 2 0.995 -2.206 -3.107 9 HD1 TRP 2 HD1 TRP 2 -0.516 -4.697 -2.003 10 HE1 TRP 2 HE1 TRP 2 -2.477 -4.824 -0.376 11 HE3 TRP 2 HE3 TRP 2 -3.548 -1.162 -4.138 12 HZ2 TRP 2 HZ2 TRP 2 -5.065 -3.536 -0.031 13 HZ3 TRP 2 HZ3 TRP 2 -5.751 -0.632 -3.135 14 HH2 TRP 2 HH2 TRP 2 -6.516 -1.817 -1.083 15 HB2 TRP 2 HB2 TRP 2 -1.421 -2.419 -4.952 16 HB3 TRP 2 HB3 TRP 2 -0.316 -3.710 -4.524 17 H GLU 3 H GLU 3 2.761 -2.238 -4.400 18 HA GLU 3 HA GLU 3 2.988 -0.776 -6.871 19 HB2 GLU 3 HB2 GLU 3 5.200 -1.792 -6.933 20 HB3 GLU 3 HB3 GLU 3 4.858 -1.048 -5.396 21 HG2 GLU 3 HG2 GLU 3 4.383 -3.332 -4.431 22 HG3 GLU 3 HG3 GLU 3 4.802 -4.041 -5.990 23 H TYR 4 H TYR 4 4.061 -2.144 -8.695 24 HA TYR 4 HA TYR 4 1.987 -3.914 -9.730 25 HD1 TYR 4 HD2 TYR 4 1.240 -3.868 -12.160 26 HD2 TYR 4 HD1 TYR 4 5.405 -4.985 -12.288 27 HE1 TYR 4 HE2 TYR 4 0.743 -5.484 -13.968 28 HE2 TYR 4 HE1 TYR 4 4.921 -6.603 -14.098 29 HH TYR 4 HH TYR 4 1.610 -7.074 -15.434 30 HB2 TYR 4 HB2 TYR 4 3.208 -2.380 -11.217 31 HB3 TYR 4 HB3 TYR 4 4.720 -3.211 -10.861 32 H HIS 5 H HIS 5 1.961 -6.100 -9.733 33 HA HIS 5 HA HIS 5 3.544 -7.524 -7.880 34 HD1 HIS 5 HD1 HIS 5 0.823 -7.322 -11.410 35 HD2 HIS 5 HD2 HIS 5 2.269 -11.145 -10.330 36 HE1 HIS 5 HE1 HIS 5 0.405 -8.849 -13.411 37 HE2 HIS 5 HE2 HIS 5 1.245 -11.181 -12.741 38 HB2 HIS 5 HB2 HIS 5 2.296 -9.415 -8.434 39 HB3 HIS 5 HB3 HIS 5 1.188 -8.074 -8.592 40 H ALA 6 H ALA 6 4.835 -9.480 -8.321 41 HA ALA 6 HA ALA 6 6.890 -9.009 -10.357 42 HB1 ALA 6 HB3 ALA 6 7.567 -9.726 -8.114 43 HB2 ALA 6 HB1 ALA 6 6.595 -11.212 -8.265 44 HB3 ALA 6 HB2 ALA 6 7.997 -10.951 -9.323 45 H HIS 7 H HIS 7 5.433 -9.179 -12.154 46 HA HIS 7 HA HIS 7 4.026 -11.416 -12.980 47 HD1 HIS 7 HD1 HIS 7 2.400 -10.769 -16.020 48 HD2 HIS 7 HD2 HIS 7 6.603 -10.723 -16.462 49 HE1 HIS 7 HE1 HIS 7 2.900 -11.726 -18.344 50 HE2 HIS 7 HE2 HIS 7 5.455 -11.693 -18.614 51 HB2 HIS 7 HB2 HIS 7 3.773 -9.442 -14.151 52 HB3 HIS 7 HB3 HIS 7 5.505 -9.241 -14.457 53 HA PRO 8 HA PRO 8 7.239 -14.480 -13.337 54 HB2 PRO 8 HB2 PRO 8 5.937 -16.433 -14.654 55 HB3 PRO 8 HB3 PRO 8 5.535 -15.966 -12.975 56 HG2 PRO 8 HG2 PRO 8 4.174 -15.097 -15.555 57 HG3 PRO 8 HG3 PRO 8 3.403 -15.720 -14.056 58 HD2 PRO 8 HD2 PRO 8 3.631 -13.045 -14.563 59 HD3 PRO 8 HD3 PRO 8 3.803 -13.700 -12.901 60 H LYS 9 H LYS 9 8.563 -15.681 -14.874 61 HA LYS 9 HA LYS 9 9.009 -14.240 -17.369 62 HB2 LYS 9 HB2 LYS 9 10.842 -15.157 -15.851 63 HB3 LYS 9 HB3 LYS 9 10.317 -16.770 -16.301 64 HG2 LYS 9 HG2 LYS 9 11.952 -16.581 -17.846 65 HG3 LYS 9 HG3 LYS 9 10.718 -15.775 -18.802 66 HD2 LYS 9 HD2 LYS 9 12.872 -14.462 -17.087 67 HD3 LYS 9 HD3 LYS 9 12.851 -14.569 -18.849 68 HE2 LYS 9 HE2 LYS 9 10.797 -13.152 -18.908 69 HE3 LYS 9 HE3 LYS 9 10.848 -13.023 -17.139 70 HZ1 LYS 9 HZ3 LYS 9 12.987 -11.919 -17.347 71 HZ2 LYS 9 HZ1 LYS 9 11.849 -11.111 -18.194 72 HZ3 LYS 9 HZ2 LYS 9 12.941 -12.036 -18.981 73 HA HYP 10 HA HYP 10 6.100 -17.106 -19.279 74 HG HYP 10 HG HYP 10 8.042 -14.851 -21.736 75 HB2 HYP 10 HB2 HYP 10 6.048 -16.166 -21.836 76 HB3 HYP 10 HB3 HYP 10 5.317 -15.282 -20.459 77 HD22 HYP 10 HD3 HYP 10 7.374 -13.723 -19.025 78 HD23 HYP 10 HD2 HYP 10 8.953 -14.225 -19.704 79 HD1 HYP 10 HOD HYP 10 6.407 -13.405 -22.309 80 H ASN 11 H ASN 11 9.453 -16.790 -20.204 81 HA ASN 11 HA ASN 11 9.696 -18.610 -22.281 82 HB2 ASN 11 HB2 ASN 11 11.507 -17.138 -21.527 83 HB3 ASN 11 HB3 ASN 11 11.613 -18.010 -19.992 84 HD21 ASN 11 1HD2 ASN 11 11.936 -18.498 -23.574 85 HD22 ASN 11 2HD2 ASN 11 13.123 -19.774 -23.444 86 H SER 12 H SER 12 9.283 -19.271 -18.800 87 HA SER 12 HA SER 12 10.153 -21.931 -18.796 88 HG SER 12 HG SER 12 9.821 -19.931 -15.764 89 HB2 SER 12 HB2 SER 12 8.019 -20.710 -17.004 90 HB3 SER 12 HB3 SER 12 9.183 -21.983 -16.594 91 H PHE 13 H PHE 13 7.348 -20.743 -20.358 92 HA PHE 13 HA PHE 13 5.573 -22.921 -20.227 93 HD1 PHE 13 HD1 PHE 13 3.009 -22.186 -21.275 94 HD2 PHE 13 HD2 PHE 13 5.893 -22.354 -24.476 95 HE1 PHE 13 HE1 PHE 13 1.320 -23.254 -22.748 96 HE2 PHE 13 HE2 PHE 13 4.206 -23.420 -25.945 97 HZ PHE 13 HZ PHE 13 1.913 -23.873 -25.085 98 HB2 PHE 13 HB2 PHE 13 5.120 -20.750 -21.305 99 HB3 PHE 13 HB3 PHE 13 6.360 -21.065 -22.511 100 H TRP 14 H TRP 14 8.749 -22.580 -21.768 101 HA TRP 14 HA TRP 14 8.354 -24.981 -23.431 102 HD1 TRP 14 HD1 TRP 14 9.727 -20.728 -24.003 103 HE1 TRP 14 HE1 TRP 14 8.227 -19.832 -25.864 104 HE3 TRP 14 HE3 TRP 14 8.231 -25.187 -26.029 105 HZ2 TRP 14 HZ2 TRP 14 6.558 -20.920 -27.979 106 HZ3 TRP 14 HZ3 TRP 14 6.677 -25.227 -27.958 107 HH2 TRP 14 HH2 TRP 14 5.835 -23.104 -28.941 108 HB2 TRP 14 HB2 TRP 14 10.659 -23.004 -23.267 109 HB3 TRP 14 HB3 TRP 14 10.492 -24.296 -24.447 110 H THR 15 H THR 15 9.239 -24.570 -20.271 111 HA THR 15 HA THR 15 11.558 -26.327 -20.165 112 HB THR 15 HB THR 15 9.641 -25.500 -17.947 113 HG1 THR 15 HG1 THR 15 11.251 -23.906 -17.543 114 HG21 THR 15 3HG2 THR 15 11.077 -27.416 -17.331 115 HG22 THR 15 1HG2 THR 15 11.584 -25.961 -16.465 116 HG23 THR 15 2HG2 THR 15 12.521 -26.530 -17.867 Start of MODEL 2 1 HA ASP 1 HA ASP 1 1.496 0.230 -0.545 2 H1 ASP 1 H1 ASP 1 2.723 -1.593 0.290 3 H2 ASP 1 H2 ASP 1 3.653 -0.237 0.445 4 H3 ASP 1 H3 ASP 1 3.963 -1.336 -0.744 5 HB2 ASP 1 HB2 ASP 1 3.958 0.722 -2.263 6 HB3 ASP 1 HB3 ASP 1 2.377 1.449 -2.568 7 H TRP 2 H TRP 2 0.061 -0.055 -2.331 8 HA TRP 2 HA TRP 2 0.145 -2.754 -3.429 9 HD1 TRP 2 HD1 TRP 2 -2.944 0.006 -1.425 10 HE1 TRP 2 HE1 TRP 2 -3.487 -1.192 0.761 11 HE3 TRP 2 HE3 TRP 2 -1.121 -4.644 -2.587 12 HZ2 TRP 2 HZ2 TRP 2 -3.147 -3.850 1.892 13 HZ3 TRP 2 HZ3 TRP 2 -1.237 -6.481 -0.930 14 HH2 TRP 2 HH2 TRP 2 -2.248 -6.091 1.312 15 HB2 TRP 2 HB2 TRP 2 -1.951 -0.570 -3.690 16 HB3 TRP 2 HB3 TRP 2 -2.142 -2.263 -4.126 17 H GLU 3 H GLU 3 2.250 -1.855 -4.582 18 HA GLU 3 HA GLU 3 1.872 -0.511 -7.100 19 HB2 GLU 3 HB2 GLU 3 4.200 -1.117 -7.448 20 HB3 GLU 3 HB3 GLU 3 3.943 -0.388 -5.888 21 HG2 GLU 3 HG2 GLU 3 4.039 -2.664 -4.826 22 HG3 GLU 3 HG3 GLU 3 4.320 -3.369 -6.417 23 H TYR 4 H TYR 4 2.980 -1.787 -9.005 24 HA TYR 4 HA TYR 4 1.043 -3.740 -9.864 25 HD1 TYR 4 HD1 TYR 4 0.237 -3.522 -12.401 26 HD2 TYR 4 HD2 TYR 4 4.337 -4.862 -12.437 27 HE1 TYR 4 HE1 TYR 4 -0.302 -5.096 -14.234 28 HE2 TYR 4 HE2 TYR 4 3.811 -6.440 -14.268 29 HH TYR 4 HH TYR 4 0.515 -6.719 -15.694 30 HB2 TYR 4 HB2 TYR 4 2.191 -2.161 -11.389 31 HB3 TYR 4 HB3 TYR 4 3.720 -2.981 -11.094 32 H HIS 5 H HIS 5 1.122 -5.944 -9.916 33 HA HIS 5 HA HIS 5 2.752 -7.284 -8.038 34 HD1 HIS 5 HD1 HIS 5 0.762 -10.981 -10.353 35 HD2 HIS 5 HD2 HIS 5 1.009 -7.032 -11.830 36 HE1 HIS 5 HE1 HIS 5 0.218 -11.096 -12.855 37 HE2 HIS 5 HE2 HIS 5 0.362 -8.683 -13.740 38 HB2 HIS 5 HB2 HIS 5 1.590 -9.247 -8.608 39 HB3 HIS 5 HB3 HIS 5 0.426 -7.952 -8.788 40 H ALA 6 H ALA 6 4.080 -9.265 -8.508 41 HA ALA 6 HA ALA 6 6.144 -8.718 -10.516 42 HB1 ALA 6 HB3 ALA 6 5.834 -10.987 -8.494 43 HB2 ALA 6 HB1 ALA 6 7.235 -10.711 -9.547 44 HB3 ALA 6 HB2 ALA 6 6.825 -9.520 -8.297 45 H HIS 7 H HIS 7 4.796 -8.833 -12.354 46 HA HIS 7 HA HIS 7 3.292 -11.000 -13.232 47 HD1 HIS 7 HD1 HIS 7 1.693 -10.140 -16.247 48 HD2 HIS 7 HD2 HIS 7 5.873 -10.573 -16.677 49 HE1 HIS 7 HE1 HIS 7 2.083 -11.207 -18.545 50 HE2 HIS 7 HE2 HIS 7 4.628 -11.470 -18.801 51 HB2 HIS 7 HB2 HIS 7 3.183 -8.964 -14.391 52 HB3 HIS 7 HB3 HIS 7 4.923 -8.909 -14.703 53 HA PRO 8 HA PRO 8 6.311 -14.207 -13.479 54 HB2 PRO 8 HB2 PRO 8 5.047 -16.031 -15.017 55 HB3 PRO 8 HB3 PRO 8 4.541 -15.629 -13.350 56 HG2 PRO 8 HG2 PRO 8 3.417 -14.575 -15.971 57 HG3 PRO 8 HG3 PRO 8 2.510 -15.214 -14.558 58 HD2 PRO 8 HD2 PRO 8 2.900 -12.541 -14.928 59 HD3 PRO 8 HD3 PRO 8 2.947 -13.260 -13.286 60 H LYS 9 H LYS 9 7.784 -15.361 -14.849 61 HA LYS 9 HA LYS 9 8.596 -13.876 -17.212 62 HB2 LYS 9 HB2 LYS 9 10.151 -14.905 -15.465 63 HB3 LYS 9 HB3 LYS 9 9.672 -16.487 -16.065 64 HG2 LYS 9 HG2 LYS 9 11.739 -16.022 -17.093 65 HG3 LYS 9 HG3 LYS 9 10.552 -15.742 -18.366 66 HD2 LYS 9 HD2 LYS 9 10.695 -13.268 -17.899 67 HD3 LYS 9 HD3 LYS 9 11.894 -13.607 -16.638 68 HE2 LYS 9 HE2 LYS 9 13.379 -14.656 -18.340 69 HE3 LYS 9 HE3 LYS 9 12.189 -14.301 -19.600 70 HZ1 LYS 9 HZ3 LYS 9 13.614 -12.275 -17.979 71 HZ2 LYS 9 HZ1 LYS 9 12.512 -11.942 -19.146 72 HZ3 LYS 9 HZ2 LYS 9 13.932 -12.647 -19.536 73 HA HYP 10 HA HYP 10 6.005 -16.532 -19.738 74 HG HYP 10 HG HYP 10 8.767 -14.747 -21.667 75 HB2 HYP 10 HB2 HYP 10 5.774 -14.685 -21.121 76 HB3 HYP 10 HB3 HYP 10 6.673 -15.742 -22.258 77 HD22 HYP 10 HD3 HYP 10 7.554 -13.313 -19.296 78 HD23 HYP 10 HD2 HYP 10 9.195 -13.996 -19.514 79 HD1 HYP 10 HOD HYP 10 6.856 -12.642 -21.406 80 H ASN 11 H ASN 11 9.479 -16.706 -19.778 81 HA ASN 11 HA ASN 11 10.035 -18.503 -21.797 82 HB2 ASN 11 HB2 ASN 11 11.753 -17.338 -20.507 83 HB3 ASN 11 HB3 ASN 11 11.306 -18.224 -19.042 84 HD21 ASN 11 1HD2 ASN 11 12.561 -18.725 -22.410 85 HD22 ASN 11 2HD2 ASN 11 13.473 -20.163 -22.017 86 H SER 12 H SER 12 8.710 -19.219 -18.553 87 HA SER 12 HA SER 12 9.193 -21.987 -18.579 88 HG SER 12 HG SER 12 9.660 -20.706 -16.259 89 HB2 SER 12 HB2 SER 12 6.945 -20.533 -17.131 90 HB3 SER 12 HB3 SER 12 7.813 -21.980 -16.594 91 H PHE 13 H PHE 13 6.930 -20.301 -20.525 92 HA PHE 13 HA PHE 13 4.880 -22.204 -20.864 93 HD1 PHE 13 HD1 PHE 13 2.661 -21.103 -22.249 94 HD2 PHE 13 HD2 PHE 13 6.012 -21.363 -24.957 95 HE1 PHE 13 HE1 PHE 13 1.139 -21.828 -24.071 96 HE2 PHE 13 HE2 PHE 13 4.486 -22.087 -26.772 97 HZ PHE 13 HZ PHE 13 2.047 -22.321 -26.335 98 HB2 PHE 13 HB2 PHE 13 4.901 -19.927 -21.809 99 HB3 PHE 13 HB3 PHE 13 6.283 -20.334 -22.816 100 H TRP 14 H TRP 14 8.298 -22.235 -21.809 101 HA TRP 14 HA TRP 14 7.850 -24.328 -23.825 102 HD1 TRP 14 HD1 TRP 14 8.598 -23.375 -26.413 103 HE1 TRP 14 HE1 TRP 14 9.989 -24.681 -28.104 104 HE3 TRP 14 HE3 TRP 14 12.509 -24.701 -23.375 105 HZ2 TRP 14 HZ2 TRP 14 12.499 -26.137 -28.146 106 HZ3 TRP 14 HZ3 TRP 14 14.384 -26.050 -24.272 107 HH2 TRP 14 HH2 TRP 14 14.391 -26.774 -26.652 108 HB2 TRP 14 HB2 TRP 14 9.337 -22.202 -24.054 109 HB3 TRP 14 HB3 TRP 14 10.501 -23.077 -23.070 110 H THR 15 H THR 15 8.304 -24.365 -20.533 111 HA THR 15 HA THR 15 10.247 -26.490 -20.265 112 HB THR 15 HB THR 15 8.102 -25.586 -18.300 113 HG1 THR 15 HG1 THR 15 9.784 -24.246 -17.491 114 HG21 THR 15 3HG2 THR 15 10.794 -26.975 -17.877 115 HG22 THR 15 1HG2 THR 15 9.192 -27.714 -17.670 116 HG23 THR 15 2HG2 THR 15 9.702 -26.413 -16.589 Start of MODEL 3 1 HA ASP 1 HA ASP 1 -2.265 0.651 -1.694 2 H1 ASP 1 H1 ASP 1 -2.039 -1.053 0.677 3 H2 ASP 1 H2 ASP 1 -3.394 -0.758 -0.188 4 H3 ASP 1 H3 ASP 1 -2.690 0.460 0.677 5 HB2 ASP 1 HB2 ASP 1 0.132 0.180 0.117 6 HB3 ASP 1 HB3 ASP 1 0.241 0.858 -1.511 7 H TRP 2 H TRP 2 -0.960 -0.164 -3.518 8 HA TRP 2 HA TRP 2 -0.075 -2.944 -3.494 9 HD1 TRP 2 HD1 TRP 2 -2.571 -2.993 -7.393 10 HE1 TRP 2 HE1 TRP 2 -2.004 -5.198 -8.536 11 HE3 TRP 2 HE3 TRP 2 -0.478 -5.442 -3.406 12 HZ2 TRP 2 HZ2 TRP 2 -0.821 -7.753 -7.804 13 HZ3 TRP 2 HZ3 TRP 2 0.360 -7.759 -3.665 14 HH2 TRP 2 HH2 TRP 2 0.188 -8.922 -5.860 15 HB2 TRP 2 HB2 TRP 2 -2.488 -3.241 -3.785 16 HB3 TRP 2 HB3 TRP 2 -2.521 -2.035 -5.062 17 H GLU 3 H GLU 3 1.848 -2.682 -4.481 18 HA GLU 3 HA GLU 3 2.358 -0.624 -6.463 19 HB2 GLU 3 HB2 GLU 3 4.620 -1.479 -6.311 20 HB3 GLU 3 HB3 GLU 3 3.969 -1.127 -4.738 21 HG2 GLU 3 HG2 GLU 3 3.892 -3.983 -5.757 22 HG3 GLU 3 HG3 GLU 3 5.408 -3.296 -5.203 23 H TYR 4 H TYR 4 3.927 -1.594 -8.245 24 HA TYR 4 HA TYR 4 2.395 -3.448 -9.945 25 HD1 TYR 4 HD1 TYR 4 2.365 -3.238 -12.595 26 HD2 TYR 4 HD2 TYR 4 6.479 -3.788 -11.418 27 HE1 TYR 4 HE1 TYR 4 2.703 -4.762 -14.517 28 HE2 TYR 4 HE2 TYR 4 6.832 -5.310 -13.341 29 HH TYR 4 HH TYR 4 4.206 -6.112 -15.672 30 HB2 TYR 4 HB2 TYR 4 3.616 -1.621 -11.008 31 HB3 TYR 4 HB3 TYR 4 5.131 -2.162 -10.291 32 H HIS 5 H HIS 5 2.381 -5.523 -9.291 33 HA HIS 5 HA HIS 5 4.378 -6.693 -7.625 34 HD1 HIS 5 HD1 HIS 5 0.739 -7.007 -10.303 35 HD2 HIS 5 HD2 HIS 5 2.974 -10.504 -9.503 36 HE1 HIS 5 HE1 HIS 5 0.054 -8.727 -12.063 37 HE2 HIS 5 HE2 HIS 5 1.387 -10.862 -11.556 38 HB2 HIS 5 HB2 HIS 5 3.114 -8.647 -7.683 39 HB3 HIS 5 HB3 HIS 5 1.952 -7.342 -7.741 40 H ALA 6 H ALA 6 5.610 -8.666 -8.188 41 HA ALA 6 HA ALA 6 7.204 -8.265 -10.602 42 HB1 ALA 6 HB3 ALA 6 7.404 -10.348 -8.380 43 HB2 ALA 6 HB1 ALA 6 8.576 -10.097 -9.689 44 HB3 ALA 6 HB2 ALA 6 8.313 -8.819 -8.488 45 H HIS 7 H HIS 7 5.449 -8.597 -12.081 46 HA HIS 7 HA HIS 7 4.063 -10.954 -12.549 47 HD1 HIS 7 HD1 HIS 7 1.869 -10.534 -15.244 48 HD2 HIS 7 HD2 HIS 7 5.915 -10.355 -16.452 49 HE1 HIS 7 HE1 HIS 7 1.989 -11.631 -17.558 50 HE2 HIS 7 HE2 HIS 7 4.451 -11.518 -18.290 51 HB2 HIS 7 HB2 HIS 7 3.485 -9.044 -13.732 52 HB3 HIS 7 HB3 HIS 7 5.120 -8.783 -14.363 53 HA PRO 8 HA PRO 8 7.338 -13.841 -13.308 54 HB2 PRO 8 HB2 PRO 8 5.988 -15.907 -14.391 55 HB3 PRO 8 HB3 PRO 8 5.806 -15.412 -12.683 56 HG2 PRO 8 HG2 PRO 8 4.035 -14.702 -15.051 57 HG3 PRO 8 HG3 PRO 8 3.530 -15.317 -13.440 58 HD2 PRO 8 HD2 PRO 8 3.515 -12.656 -14.034 59 HD3 PRO 8 HD3 PRO 8 3.989 -13.238 -12.405 60 H LYS 9 H LYS 9 8.559 -14.977 -14.928 61 HA LYS 9 HA LYS 9 8.633 -13.637 -17.508 62 HB2 LYS 9 HB2 LYS 9 10.655 -14.388 -16.138 63 HB3 LYS 9 HB3 LYS 9 10.199 -16.048 -16.495 64 HG2 LYS 9 HG2 LYS 9 11.902 -15.525 -18.030 65 HG3 LYS 9 HG3 LYS 9 10.423 -15.442 -18.986 66 HD2 LYS 9 HD2 LYS 9 10.449 -12.934 -18.733 67 HD3 LYS 9 HD3 LYS 9 11.945 -13.077 -17.789 68 HE2 LYS 9 HE2 LYS 9 13.060 -14.164 -19.732 69 HE3 LYS 9 HE3 LYS 9 11.574 -14.004 -20.678 70 HZ1 LYS 9 HZ3 LYS 9 13.164 -11.751 -19.602 71 HZ2 LYS 9 HZ1 LYS 9 11.787 -11.598 -20.479 72 HZ3 LYS 9 HZ2 LYS 9 13.128 -12.234 -21.161 73 HA HYP 10 HA HYP 10 5.790 -16.705 -19.153 74 HG HYP 10 HG HYP 10 7.851 -14.893 -21.800 75 HB2 HYP 10 HB2 HYP 10 5.787 -16.103 -21.810 76 HB3 HYP 10 HB3 HYP 10 5.068 -15.021 -20.575 77 HD22 HYP 10 HD3 HYP 10 7.069 -13.347 -19.320 78 HD23 HYP 10 HD2 HYP 10 8.678 -13.911 -19.868 79 HD1 HYP 10 HOD HYP 10 5.845 -12.936 -21.254 80 H ASN 11 H ASN 11 9.162 -16.611 -19.967 81 HA ASN 11 HA ASN 11 9.459 -18.547 -21.910 82 HB2 ASN 11 HB2 ASN 11 11.286 -17.136 -21.093 83 HB3 ASN 11 HB3 ASN 11 11.233 -17.925 -19.512 84 HD21 ASN 11 1HD2 ASN 11 12.523 -19.768 -19.208 85 HD22 ASN 11 2HD2 ASN 11 13.328 -20.614 -20.507 86 H SER 12 H SER 12 8.873 -19.049 -18.416 87 HA SER 12 HA SER 12 9.596 -21.757 -18.311 88 HG SER 12 HG SER 12 9.365 -19.620 -15.359 89 HB2 SER 12 HB2 SER 12 7.528 -20.358 -16.574 90 HB3 SER 12 HB3 SER 12 8.628 -21.669 -16.113 91 H PHE 13 H PHE 13 6.832 -20.440 -19.889 92 HA PHE 13 HA PHE 13 4.991 -22.573 -19.683 93 HD1 PHE 13 HD2 PHE 13 2.435 -21.844 -20.546 94 HD2 PHE 13 HD1 PHE 13 5.070 -21.882 -23.964 95 HE1 PHE 13 HE2 PHE 13 0.641 -22.867 -21.925 96 HE2 PHE 13 HE1 PHE 13 3.275 -22.904 -25.335 97 HZ PHE 13 HZ PHE 13 1.057 -23.399 -24.320 98 HB2 PHE 13 HB2 PHE 13 4.546 -20.370 -20.712 99 HB3 PHE 13 HB3 PHE 13 5.709 -20.712 -21.985 100 H TRP 14 H TRP 14 8.131 -22.306 -21.278 101 HA TRP 14 HA TRP 14 7.584 -24.517 -23.119 102 HD1 TRP 14 HD1 TRP 14 11.314 -25.024 -24.403 103 HE1 TRP 14 HE1 TRP 14 11.097 -25.589 -26.883 104 HE3 TRP 14 HE3 TRP 14 7.130 -22.275 -25.476 105 HZ2 TRP 14 HZ2 TRP 14 9.316 -24.926 -29.084 106 HZ3 TRP 14 HZ3 TRP 14 6.194 -22.260 -27.771 107 HH2 TRP 14 HH2 TRP 14 7.276 -23.579 -29.580 108 HB2 TRP 14 HB2 TRP 14 8.911 -22.244 -23.501 109 HB3 TRP 14 HB3 TRP 14 10.256 -23.149 -22.829 110 H THR 15 H THR 15 8.552 -24.360 -19.932 111 HA THR 15 HA THR 15 10.669 -26.332 -19.907 112 HB THR 15 HB THR 15 8.837 -25.436 -17.643 113 HG1 THR 15 HG1 THR 15 10.512 -23.937 -17.221 114 HG21 THR 15 3HG2 THR 15 11.651 -26.633 -17.628 115 HG22 THR 15 1HG2 THR 15 10.165 -27.450 -17.102 116 HG23 THR 15 2HG2 THR 15 10.760 -26.053 -16.200 Start of MODEL 4 1 HA ASP 1 HA ASP 1 -1.371 -1.250 -0.888 2 H1 ASP 1 H1 ASP 1 1.193 -2.387 -0.029 3 H2 ASP 1 H2 ASP 1 -0.275 -3.072 0.176 4 H3 ASP 1 H3 ASP 1 0.093 -1.683 0.973 5 HB2 ASP 1 HB2 ASP 1 0.174 0.526 -0.218 6 HB3 ASP 1 HB3 ASP 1 1.450 -0.165 -1.233 7 H TRP 2 H TRP 2 -1.890 -1.557 -3.066 8 HA TRP 2 HA TRP 2 -0.633 -3.853 -4.340 9 HD1 TRP 2 HD1 TRP 2 -4.757 -2.331 -3.386 10 HE1 TRP 2 HE1 TRP 2 -5.808 -4.213 -2.023 11 HE3 TRP 2 HE3 TRP 2 -1.694 -6.172 -4.843 12 HZ2 TRP 2 HZ2 TRP 2 -5.368 -7.060 -1.601 13 HZ3 TRP 2 HZ3 TRP 2 -2.034 -8.454 -3.941 14 HH2 TRP 2 HH2 TRP 2 -3.870 -8.905 -2.320 15 HB2 TRP 2 HB2 TRP 2 -2.963 -2.101 -5.197 16 HB3 TRP 2 HB3 TRP 2 -2.465 -3.606 -5.959 17 H GLU 3 H GLU 3 1.470 -2.537 -4.412 18 HA GLU 3 HA GLU 3 1.876 -0.702 -6.581 19 HB2 GLU 3 HB2 GLU 3 4.232 -1.150 -6.141 20 HB3 GLU 3 HB3 GLU 3 3.351 -0.779 -4.687 21 HG2 GLU 3 HG2 GLU 3 3.307 -3.220 -4.102 22 HG3 GLU 3 HG3 GLU 3 4.190 -3.574 -5.587 23 H TYR 4 H TYR 4 3.708 -1.439 -8.168 24 HA TYR 4 HA TYR 4 2.467 -3.368 -9.954 25 HD1 TYR 4 HD2 TYR 4 2.480 -3.156 -12.523 26 HD2 TYR 4 HD1 TYR 4 6.636 -3.210 -11.373 27 HE1 TYR 4 HE2 TYR 4 2.998 -4.559 -14.493 28 HE2 TYR 4 HE1 TYR 4 7.168 -4.609 -13.346 29 HH TYR 4 HH TYR 4 4.655 -5.678 -15.690 30 HB2 TYR 4 HB2 TYR 4 3.570 -1.417 -10.878 31 HB3 TYR 4 HB3 TYR 4 5.104 -1.873 -10.141 32 H HIS 5 H HIS 5 2.542 -5.476 -9.443 33 HA HIS 5 HA HIS 5 4.528 -6.807 -7.965 34 HD1 HIS 5 HD1 HIS 5 3.273 -6.845 -11.797 35 HD2 HIS 5 HD2 HIS 5 0.576 -9.304 -9.665 36 HE1 HIS 5 HE1 HIS 5 1.410 -7.489 -13.445 37 HE2 HIS 5 HE2 HIS 5 -0.213 -9.002 -12.145 38 HB2 HIS 5 HB2 HIS 5 3.446 -8.839 -8.791 39 HB3 HIS 5 HB3 HIS 5 2.297 -7.627 -8.238 40 H ALA 6 H ALA 6 6.138 -8.310 -8.636 41 HA ALA 6 HA ALA 6 7.563 -7.675 -11.138 42 HB1 ALA 6 HB3 ALA 6 8.205 -9.632 -8.883 43 HB2 ALA 6 HB1 ALA 6 9.233 -9.280 -10.287 44 HB3 ALA 6 HB2 ALA 6 8.892 -8.002 -9.103 45 H HIS 7 H HIS 7 5.886 -8.297 -12.538 46 HA HIS 7 HA HIS 7 4.549 -10.699 -12.707 47 HD1 HIS 7 HD1 HIS 7 2.259 -10.714 -15.279 48 HD2 HIS 7 HD2 HIS 7 6.183 -10.345 -16.804 49 HE1 HIS 7 HE1 HIS 7 2.293 -11.965 -17.517 50 HE2 HIS 7 HE2 HIS 7 4.679 -11.738 -18.444 51 HB2 HIS 7 HB2 HIS 7 3.870 -8.943 -14.054 52 HB3 HIS 7 HB3 HIS 7 5.468 -8.707 -14.780 53 HA PRO 8 HA PRO 8 7.812 -13.643 -13.386 54 HB2 PRO 8 HB2 PRO 8 6.410 -15.806 -14.171 55 HB3 PRO 8 HB3 PRO 8 6.352 -15.158 -12.505 56 HG2 PRO 8 HG2 PRO 8 4.396 -14.680 -14.784 57 HG3 PRO 8 HG3 PRO 8 4.024 -15.142 -13.088 58 HD2 PRO 8 HD2 PRO 8 3.931 -12.553 -13.929 59 HD3 PRO 8 HD3 PRO 8 4.532 -12.972 -12.293 60 H LYS 9 H LYS 9 8.902 -14.949 -15.008 61 HA LYS 9 HA LYS 9 8.883 -13.706 -17.613 62 HB2 LYS 9 HB2 LYS 9 10.917 -14.567 -16.342 63 HB3 LYS 9 HB3 LYS 9 10.342 -16.200 -16.649 64 HG2 LYS 9 HG2 LYS 9 11.986 -15.799 -18.285 65 HG3 LYS 9 HG3 LYS 9 10.462 -15.633 -19.159 66 HD2 LYS 9 HD2 LYS 9 10.653 -13.134 -18.957 67 HD3 LYS 9 HD3 LYS 9 12.174 -13.347 -18.069 68 HE2 LYS 9 HE2 LYS 9 13.149 -14.524 -20.036 69 HE3 LYS 9 HE3 LYS 9 11.639 -14.283 -20.928 70 HZ1 LYS 9 HZ3 LYS 9 13.401 -12.120 -19.938 71 HZ2 LYS 9 HZ1 LYS 9 12.003 -11.893 -20.764 72 HZ3 LYS 9 HZ2 LYS 9 13.276 -12.614 -21.489 73 HA HYP 10 HA HYP 10 5.742 -16.593 -19.021 74 HG HYP 10 HG HYP 10 7.566 -14.721 -21.837 75 HB2 HYP 10 HB2 HYP 10 5.498 -15.895 -21.644 76 HB3 HYP 10 HB3 HYP 10 4.946 -14.841 -20.304 77 HD22 HYP 10 HD3 HYP 10 7.162 -13.285 -19.208 78 HD23 HYP 10 HD2 HYP 10 8.667 -13.910 -19.955 79 HD1 HYP 10 HOD HYP 10 7.043 -12.532 -21.876 80 H ASN 11 H ASN 11 9.010 -16.594 -20.206 81 HA ASN 11 HA ASN 11 9.038 -18.551 -22.157 82 HB2 ASN 11 HB2 ASN 11 10.997 -17.221 -21.539 83 HB3 ASN 11 HB3 ASN 11 11.053 -17.983 -19.945 84 HD21 ASN 11 1HD2 ASN 11 12.238 -19.910 -19.717 85 HD22 ASN 11 2HD2 ASN 11 12.903 -20.801 -21.064 86 H SER 12 H SER 12 8.796 -18.986 -18.613 87 HA SER 12 HA SER 12 9.453 -21.698 -18.533 88 HG SER 12 HG SER 12 9.572 -19.495 -15.621 89 HB2 SER 12 HB2 SER 12 7.608 -20.233 -16.611 90 HB3 SER 12 HB3 SER 12 8.734 -21.553 -16.246 91 H PHE 13 H PHE 13 6.580 -20.366 -19.837 92 HA PHE 13 HA PHE 13 4.689 -22.406 -19.412 93 HD1 PHE 13 HD1 PHE 13 2.075 -21.593 -20.233 94 HD2 PHE 13 HD2 PHE 13 4.602 -21.914 -23.718 95 HE1 PHE 13 HE1 PHE 13 0.193 -22.586 -21.514 96 HE2 PHE 13 HE2 PHE 13 2.719 -22.905 -24.991 97 HZ PHE 13 HZ PHE 13 0.513 -23.248 -23.891 98 HB2 PHE 13 HB2 PHE 13 4.245 -20.249 -20.504 99 HB3 PHE 13 HB3 PHE 13 5.335 -20.656 -21.820 100 H TRP 14 H TRP 14 7.676 -22.339 -21.336 101 HA TRP 14 HA TRP 14 6.824 -24.720 -22.880 102 HD1 TRP 14 HD1 TRP 14 6.429 -24.289 -25.628 103 HE1 TRP 14 HE1 TRP 14 7.413 -25.632 -27.559 104 HE3 TRP 14 HE3 TRP 14 11.362 -24.184 -24.238 105 HZ2 TRP 14 HZ2 TRP 14 10.030 -26.557 -28.410 106 HZ3 TRP 14 HZ3 TRP 14 13.076 -25.305 -25.633 107 HH2 TRP 14 HH2 TRP 14 12.423 -26.496 -27.715 108 HB2 TRP 14 HB2 TRP 14 7.665 -22.510 -23.917 109 HB3 TRP 14 HB3 TRP 14 9.260 -22.979 -23.347 110 H THR 15 H THR 15 8.508 -24.137 -20.078 111 HA THR 15 HA THR 15 10.739 -25.969 -20.403 112 HB THR 15 HB THR 15 9.464 -24.864 -17.868 113 HG1 THR 15 HG1 THR 15 11.589 -23.816 -19.456 114 HG21 THR 15 3HG2 THR 15 12.276 -25.931 -18.395 115 HG22 THR 15 1HG2 THR 15 11.026 -26.697 -17.394 116 HG23 THR 15 2HG2 THR 15 11.726 -25.152 -16.891 Start of MODEL 5 1 HA ASP 1 HA ASP 1 -0.336 0.018 -0.317 2 H1 ASP 1 H1 ASP 1 1.408 -1.168 0.724 3 H2 ASP 1 H2 ASP 1 1.709 0.446 0.904 4 H3 ASP 1 H3 ASP 1 2.554 -0.449 -0.192 5 HB2 ASP 1 HB2 ASP 1 1.912 1.431 -1.803 6 HB3 ASP 1 HB3 ASP 1 0.216 1.481 -2.297 7 H TRP 2 H TRP 2 -1.255 -0.615 -2.428 8 HA TRP 2 HA TRP 2 -0.152 -3.166 -3.325 9 HD1 TRP 2 HD1 TRP 2 -3.202 -2.604 -6.509 10 HE1 TRP 2 HE1 TRP 2 -3.409 -4.910 -7.579 11 HE3 TRP 2 HE3 TRP 2 -1.379 -5.436 -2.648 12 HZ2 TRP 2 HZ2 TRP 2 -2.831 -7.670 -6.857 13 HZ3 TRP 2 HZ3 TRP 2 -1.214 -7.899 -2.873 14 HH2 TRP 2 HH2 TRP 2 -1.938 -9.021 -4.975 15 HB2 TRP 2 HB2 TRP 2 -2.561 -2.827 -2.884 16 HB3 TRP 2 HB3 TRP 2 -2.642 -1.655 -4.193 17 H GLU 3 H GLU 3 1.879 -2.160 -4.089 18 HA GLU 3 HA GLU 3 1.925 -0.677 -6.552 19 HB2 GLU 3 HB2 GLU 3 4.306 -1.205 -6.484 20 HB3 GLU 3 HB3 GLU 3 3.722 -0.552 -4.979 21 HG2 GLU 3 HG2 GLU 3 3.702 -2.864 -3.999 22 HG3 GLU 3 HG3 GLU 3 4.302 -3.497 -5.533 23 H TYR 4 H TYR 4 3.347 -1.729 -8.322 24 HA TYR 4 HA TYR 4 1.737 -3.835 -9.515 25 HD1 TYR 4 HD1 TYR 4 1.149 -3.815 -12.009 26 HD2 TYR 4 HD2 TYR 4 5.451 -4.114 -11.864 27 HE1 TYR 4 HE1 TYR 4 1.096 -5.383 -13.922 28 HE2 TYR 4 HE2 TYR 4 5.411 -5.682 -13.781 29 HH TYR 4 HH TYR 4 2.347 -6.688 -15.386 30 HB2 TYR 4 HB2 TYR 4 2.709 -2.036 -10.872 31 HB3 TYR 4 HB3 TYR 4 4.336 -2.557 -10.445 32 H HIS 5 H HIS 5 1.992 -5.959 -9.233 33 HA HIS 5 HA HIS 5 3.973 -7.094 -7.581 34 HD1 HIS 5 HD1 HIS 5 1.258 -10.768 -9.376 35 HD2 HIS 5 HD2 HIS 5 2.190 -7.108 -11.275 36 HE1 HIS 5 HE1 HIS 5 0.371 -10.934 -11.774 37 HE2 HIS 5 HE2 HIS 5 0.917 -8.692 -12.906 38 HB2 HIS 5 HB2 HIS 5 2.967 -9.176 -8.054 39 HB3 HIS 5 HB3 HIS 5 1.691 -7.983 -7.931 40 H ALA 6 H ALA 6 5.487 -8.845 -8.156 41 HA ALA 6 HA ALA 6 7.144 -8.199 -10.490 42 HB1 ALA 6 HB3 ALA 6 7.463 -10.316 -8.316 43 HB2 ALA 6 HB1 ALA 6 8.642 -9.933 -9.588 44 HB3 ALA 6 HB2 ALA 6 8.242 -8.714 -8.362 45 H HIS 7 H HIS 7 5.475 -8.637 -12.032 46 HA HIS 7 HA HIS 7 4.201 -11.033 -12.538 47 HD1 HIS 7 HD1 HIS 7 2.111 -10.793 -15.298 48 HD2 HIS 7 HD2 HIS 7 6.137 -10.171 -16.422 49 HE1 HIS 7 HE1 HIS 7 2.367 -11.759 -17.658 50 HE2 HIS 7 HE2 HIS 7 4.815 -11.378 -18.340 51 HB2 HIS 7 HB2 HIS 7 3.567 -9.159 -13.729 52 HB3 HIS 7 HB3 HIS 7 5.201 -8.796 -14.296 53 HA PRO 8 HA PRO 8 7.581 -13.815 -13.329 54 HB2 PRO 8 HB2 PRO 8 6.283 -15.926 -14.379 55 HB3 PRO 8 HB3 PRO 8 6.101 -15.431 -12.670 56 HG2 PRO 8 HG2 PRO 8 4.284 -14.787 -15.023 57 HG3 PRO 8 HG3 PRO 8 3.816 -15.415 -13.406 58 HD2 PRO 8 HD2 PRO 8 3.710 -12.758 -14.007 59 HD3 PRO 8 HD3 PRO 8 4.208 -13.324 -12.379 60 H LYS 9 H LYS 9 8.773 -14.949 -14.999 61 HA LYS 9 HA LYS 9 8.784 -13.536 -17.536 62 HB2 LYS 9 HB2 LYS 9 10.835 -14.299 -16.218 63 HB3 LYS 9 HB3 LYS 9 10.405 -15.953 -16.626 64 HG2 LYS 9 HG2 LYS 9 12.087 -15.335 -18.152 65 HG3 LYS 9 HG3 LYS 9 10.599 -15.269 -19.096 66 HD2 LYS 9 HD2 LYS 9 10.536 -12.777 -18.759 67 HD3 LYS 9 HD3 LYS 9 12.038 -12.869 -17.845 68 HE2 LYS 9 HE2 LYS 9 11.721 -13.771 -20.750 69 HE3 LYS 9 HE3 LYS 9 12.260 -12.162 -20.264 70 HZ1 LYS 9 HZ3 LYS 9 14.158 -13.173 -19.171 71 HZ2 LYS 9 HZ1 LYS 9 14.125 -13.570 -20.752 72 HZ3 LYS 9 HZ2 LYS 9 13.687 -14.674 -19.633 73 HA HYP 10 HA HYP 10 5.883 -16.511 -19.197 74 HG HYP 10 HG HYP 10 7.906 -14.656 -21.839 75 HB2 HYP 10 HB2 HYP 10 5.831 -15.844 -21.843 76 HB3 HYP 10 HB3 HYP 10 5.148 -14.791 -20.562 77 HD22 HYP 10 HD3 HYP 10 7.179 -13.184 -19.295 78 HD23 HYP 10 HD2 HYP 10 8.777 -13.724 -19.898 79 HD1 HYP 10 HOD HYP 10 5.921 -12.702 -21.207 80 H ASN 11 H ASN 11 9.235 -16.476 -20.103 81 HA ASN 11 HA ASN 11 9.417 -18.463 -22.024 82 HB2 ASN 11 HB2 ASN 11 11.285 -17.035 -21.302 83 HB3 ASN 11 HB3 ASN 11 11.305 -17.826 -19.722 84 HD21 ASN 11 1HD2 ASN 11 12.692 -19.604 -19.496 85 HD22 ASN 11 2HD2 ASN 11 13.385 -20.481 -20.838 86 H SER 12 H SER 12 8.695 -18.841 -18.580 87 HA SER 12 HA SER 12 9.473 -21.559 -18.358 88 HG SER 12 HG SER 12 7.872 -22.338 -16.140 89 HB2 SER 12 HB2 SER 12 9.054 -19.776 -16.531 90 HB3 SER 12 HB3 SER 12 7.334 -20.160 -16.698 91 H PHE 13 H PHE 13 6.807 -20.223 -20.086 92 HA PHE 13 HA PHE 13 4.933 -22.329 -19.989 93 HD1 PHE 13 HD1 PHE 13 2.446 -21.580 -21.040 94 HD2 PHE 13 HD2 PHE 13 5.316 -21.651 -24.264 95 HE1 PHE 13 HE1 PHE 13 0.743 -22.584 -22.541 96 HE2 PHE 13 HE2 PHE 13 3.611 -22.658 -25.756 97 HZ PHE 13 HZ PHE 13 1.322 -23.128 -24.900 98 HB2 PHE 13 HB2 PHE 13 4.580 -20.132 -21.055 99 HB3 PHE 13 HB3 PHE 13 5.826 -20.486 -22.244 100 H TRP 14 H TRP 14 8.170 -22.129 -21.395 101 HA TRP 14 HA TRP 14 7.676 -24.363 -23.236 102 HD1 TRP 14 HD1 TRP 14 11.955 -24.109 -24.249 103 HE1 TRP 14 HE1 TRP 14 12.035 -25.207 -26.551 104 HE3 TRP 14 HE3 TRP 14 7.050 -23.493 -25.593 105 HZ2 TRP 14 HZ2 TRP 14 10.188 -25.764 -28.726 106 HZ3 TRP 14 HZ3 TRP 14 6.238 -24.319 -27.783 107 HH2 TRP 14 HH2 TRP 14 7.795 -25.454 -29.356 108 HB2 TRP 14 HB2 TRP 14 8.913 -22.159 -23.774 109 HB3 TRP 14 HB3 TRP 14 10.252 -22.811 -22.838 110 H THR 15 H THR 15 8.510 -24.161 -20.027 111 HA THR 15 HA THR 15 10.642 -26.106 -19.865 112 HB THR 15 HB THR 15 8.633 -25.251 -17.739 113 HG1 THR 15 HG1 THR 15 10.171 -23.697 -17.202 114 HG21 THR 15 3HG2 THR 15 11.451 -26.417 -17.513 115 HG22 THR 15 1HG2 THR 15 9.936 -27.248 -17.101 116 HG23 THR 15 2HG2 THR 15 10.452 -25.848 -16.155 Start of MODEL 6 1 HA ASP 1 HA ASP 1 -0.104 1.227 -0.845 2 H1 ASP 1 H1 ASP 1 2.717 1.172 -0.040 3 H2 ASP 1 H2 ASP 1 1.484 0.438 0.740 4 H3 ASP 1 H3 ASP 1 1.549 2.078 0.683 5 HB2 ASP 1 HB2 ASP 1 0.978 3.336 -1.425 6 HB3 ASP 1 HB3 ASP 1 2.328 2.474 -2.180 7 H TRP 2 H TRP 2 -0.707 -0.331 -2.351 8 HA TRP 2 HA TRP 2 1.137 -2.582 -2.695 9 HD1 TRP 2 HD1 TRP 2 0.023 -5.240 -2.005 10 HE1 TRP 2 HE1 TRP 2 -0.020 -7.266 -3.551 11 HE3 TRP 2 HE3 TRP 2 -1.971 -3.023 -6.180 12 HZ2 TRP 2 HZ2 TRP 2 -0.812 -7.864 -6.279 13 HZ3 TRP 2 HZ3 TRP 2 -2.338 -4.348 -8.239 14 HH2 TRP 2 HH2 TRP 2 -1.761 -6.770 -8.298 15 HB2 TRP 2 HB2 TRP 2 -1.264 -2.890 -2.076 16 HB3 TRP 2 HB3 TRP 2 -1.731 -2.257 -3.648 17 H GLU 3 H GLU 3 2.726 -1.780 -4.044 18 HA GLU 3 HA GLU 3 2.292 -0.655 -6.625 19 HB2 GLU 3 HB2 GLU 3 4.631 -1.282 -6.994 20 HB3 GLU 3 HB3 GLU 3 4.378 -0.415 -5.506 21 HG2 GLU 3 HG2 GLU 3 4.532 -2.579 -4.236 22 HG3 GLU 3 HG3 GLU 3 4.784 -3.431 -5.761 23 H TYR 4 H TYR 4 3.204 -1.855 -8.555 24 HA TYR 4 HA TYR 4 1.296 -3.874 -9.237 25 HD1 TYR 4 HD2 TYR 4 0.258 -3.586 -11.720 26 HD2 TYR 4 HD1 TYR 4 4.320 -4.991 -12.066 27 HE1 TYR 4 HE2 TYR 4 -0.445 -5.153 -13.502 28 HE2 TYR 4 HE1 TYR 4 3.631 -6.567 -13.847 29 HH TYR 4 HH TYR 4 0.231 -6.792 -15.015 30 HB2 TYR 4 HB2 TYR 4 2.273 -2.262 -10.847 31 HB3 TYR 4 HB3 TYR 4 3.833 -3.067 -10.710 32 H HIS 5 H HIS 5 1.389 -6.055 -9.224 33 HA HIS 5 HA HIS 5 3.182 -7.385 -7.547 34 HD1 HIS 5 HD1 HIS 5 0.951 -11.071 -9.707 35 HD2 HIS 5 HD2 HIS 5 1.305 -7.158 -11.256 36 HE1 HIS 5 HE1 HIS 5 0.253 -11.188 -12.170 37 HE2 HIS 5 HE2 HIS 5 0.464 -8.797 -13.099 38 HB2 HIS 5 HB2 HIS 5 2.052 -9.363 -8.071 39 HB3 HIS 5 HB3 HIS 5 0.845 -8.100 -8.128 40 H ALA 6 H ALA 6 4.578 -9.239 -8.043 41 HA ALA 6 HA ALA 6 6.479 -8.684 -10.202 42 HB1 ALA 6 HB3 ALA 6 6.431 -10.860 -8.062 43 HB2 ALA 6 HB1 ALA 6 7.753 -10.544 -9.204 44 HB3 ALA 6 HB2 ALA 6 7.326 -9.321 -7.991 45 H HIS 7 H HIS 7 4.937 -8.968 -11.909 46 HA HIS 7 HA HIS 7 3.606 -11.280 -12.641 47 HD1 HIS 7 HD1 HIS 7 1.838 -10.802 -15.599 48 HD2 HIS 7 HD2 HIS 7 6.007 -10.552 -16.253 49 HE1 HIS 7 HE1 HIS 7 2.275 -11.802 -17.918 50 HE2 HIS 7 HE2 HIS 7 4.810 -11.646 -18.313 51 HB2 HIS 7 HB2 HIS 7 3.234 -9.332 -13.845 52 HB3 HIS 7 HB3 HIS 7 4.946 -9.084 -14.225 53 HA PRO 8 HA PRO 8 6.909 -14.221 -13.029 54 HB2 PRO 8 HB2 PRO 8 5.683 -16.220 -14.360 55 HB3 PRO 8 HB3 PRO 8 5.284 -15.783 -12.673 56 HG2 PRO 8 HG2 PRO 8 3.853 -14.957 -15.226 57 HG3 PRO 8 HG3 PRO 8 3.130 -15.611 -13.718 58 HD2 PRO 8 HD2 PRO 8 3.237 -12.935 -14.218 59 HD3 PRO 8 HD3 PRO 8 3.481 -13.575 -12.561 60 H LYS 9 H LYS 9 8.312 -15.348 -14.532 61 HA LYS 9 HA LYS 9 8.793 -13.835 -16.956 62 HB2 LYS 9 HB2 LYS 9 10.573 -14.775 -15.402 63 HB3 LYS 9 HB3 LYS 9 10.115 -16.386 -15.939 64 HG2 LYS 9 HG2 LYS 9 12.039 -15.816 -17.173 65 HG3 LYS 9 HG3 LYS 9 10.712 -15.637 -18.321 66 HD2 LYS 9 HD2 LYS 9 10.728 -13.162 -17.914 67 HD3 LYS 9 HD3 LYS 9 12.060 -13.356 -16.781 68 HE2 LYS 9 HE2 LYS 9 12.160 -14.165 -19.729 69 HE3 LYS 9 HE3 LYS 9 12.692 -12.599 -19.111 70 HZ1 LYS 9 HZ3 LYS 9 14.542 -14.089 -19.352 71 HZ2 LYS 9 HZ1 LYS 9 13.882 -15.197 -18.351 72 HZ3 LYS 9 HZ2 LYS 9 14.346 -13.735 -17.771 73 HA HYP 10 HA HYP 10 5.963 -16.534 -19.133 74 HG HYP 10 HG HYP 10 8.275 -14.496 -21.418 75 HB2 HYP 10 HB2 HYP 10 6.194 -15.633 -21.700 76 HB3 HYP 10 HB3 HYP 10 5.420 -14.679 -20.395 77 HD22 HYP 10 HD3 HYP 10 7.387 -13.270 -18.799 78 HD23 HYP 10 HD2 HYP 10 9.009 -13.832 -19.309 79 HD1 HYP 10 HOD HYP 10 7.781 -12.301 -21.382 80 H ASN 11 H ASN 11 9.386 -16.584 -19.688 81 HA ASN 11 HA ASN 11 9.667 -18.450 -21.724 82 HB2 ASN 11 HB2 ASN 11 11.511 -17.141 -20.733 83 HB3 ASN 11 HB3 ASN 11 11.369 -18.059 -19.229 84 HD21 ASN 11 1HD2 ASN 11 12.690 -19.891 -19.047 85 HD22 ASN 11 2HD2 ASN 11 13.456 -20.686 -20.400 86 H SER 12 H SER 12 8.538 -18.996 -18.425 87 HA SER 12 HA SER 12 9.179 -21.755 -18.262 88 HG SER 12 HG SER 12 7.754 -21.648 -15.075 89 HB2 SER 12 HB2 SER 12 8.481 -19.971 -16.449 90 HB3 SER 12 HB3 SER 12 6.829 -20.474 -16.836 91 H PHE 13 H PHE 13 6.801 -20.175 -20.224 92 HA PHE 13 HA PHE 13 4.888 -22.223 -20.556 93 HD1 PHE 13 HD2 PHE 13 2.573 -21.321 -21.777 94 HD2 PHE 13 HD1 PHE 13 5.760 -21.156 -24.683 95 HE1 PHE 13 HE2 PHE 13 1.017 -22.126 -23.536 96 HE2 PHE 13 HE1 PHE 13 4.201 -21.959 -26.435 97 HZ PHE 13 HZ PHE 13 1.827 -22.445 -25.868 98 HB2 PHE 13 HB2 PHE 13 4.722 -19.923 -21.445 99 HB3 PHE 13 HB3 PHE 13 6.086 -20.222 -22.514 100 H TRP 14 H TRP 14 8.284 -22.037 -21.482 101 HA TRP 14 HA TRP 14 8.017 -24.040 -23.604 102 HD1 TRP 14 HD1 TRP 14 12.251 -24.313 -23.867 103 HE1 TRP 14 HE1 TRP 14 12.660 -24.960 -26.299 104 HE3 TRP 14 HE3 TRP 14 8.000 -22.341 -25.935 105 HZ2 TRP 14 HZ2 TRP 14 11.307 -24.651 -28.855 106 HZ3 TRP 14 HZ3 TRP 14 7.591 -22.533 -28.369 107 HH2 TRP 14 HH2 TRP 14 9.232 -23.683 -29.838 108 HB2 TRP 14 HB2 TRP 14 9.468 -21.871 -23.599 109 HB3 TRP 14 HB3 TRP 14 10.582 -22.783 -22.590 110 H THR 15 H THR 15 8.316 -24.199 -20.286 111 HA THR 15 HA THR 15 10.271 -26.303 -19.995 112 HB THR 15 HB THR 15 8.014 -25.479 -18.124 113 HG1 THR 15 HG1 THR 15 9.486 -24.056 -17.256 114 HG21 THR 15 3HG2 THR 15 9.060 -27.616 -17.478 115 HG22 THR 15 1HG2 THR 15 9.516 -26.340 -16.343 116 HG23 THR 15 2HG2 THR 15 10.674 -26.883 -17.580 Start of MODEL 7 1 HA ASP 1 HA ASP 1 -0.528 -1.066 -0.829 2 H1 ASP 1 H1 ASP 1 2.308 -1.788 -0.696 3 H2 ASP 1 H2 ASP 1 1.072 -2.546 0.056 4 H3 ASP 1 H3 ASP 1 1.490 -1.012 0.505 5 HB2 ASP 1 HB2 ASP 1 1.884 0.371 -2.002 6 HB3 ASP 1 HB3 ASP 1 0.218 0.644 -2.525 7 H TRP 2 H TRP 2 -1.392 -1.261 -3.047 8 HA TRP 2 HA TRP 2 -0.528 -3.767 -4.250 9 HD1 TRP 2 HD1 TRP 2 -2.556 -5.500 -3.562 10 HE1 TRP 2 HE1 TRP 2 -4.152 -5.769 -1.591 11 HE3 TRP 2 HE3 TRP 2 -4.325 -0.694 -3.307 12 HZ2 TRP 2 HZ2 TRP 2 -5.987 -4.099 -0.073 13 HZ3 TRP 2 HZ3 TRP 2 -5.995 -0.068 -1.587 14 HH2 TRP 2 HH2 TRP 2 -6.831 -1.766 0.032 15 HB2 TRP 2 HB2 TRP 2 -2.812 -1.893 -4.960 16 HB3 TRP 2 HB3 TRP 2 -2.575 -3.520 -5.578 17 H GLU 3 H GLU 3 1.634 -2.500 -4.707 18 HA GLU 3 HA GLU 3 1.761 -0.931 -7.114 19 HB2 GLU 3 HB2 GLU 3 4.159 -1.259 -6.862 20 HB3 GLU 3 HB3 GLU 3 3.412 -0.738 -5.379 21 HG2 GLU 3 HG2 GLU 3 3.509 -3.108 -4.528 22 HG3 GLU 3 HG3 GLU 3 4.291 -3.588 -6.035 23 H TYR 4 H TYR 4 3.428 -1.815 -8.773 24 HA TYR 4 HA TYR 4 2.136 -4.027 -10.166 25 HD1 TYR 4 HD2 TYR 4 1.849 -4.005 -12.767 26 HD2 TYR 4 HD1 TYR 4 6.099 -3.894 -12.031 27 HE1 TYR 4 HE2 TYR 4 2.210 -5.541 -14.674 28 HE2 TYR 4 HE1 TYR 4 6.474 -5.426 -13.942 29 HH TYR 4 HH TYR 4 3.772 -6.690 -15.960 30 HB2 TYR 4 HB2 TYR 4 3.033 -2.122 -11.406 31 HB3 TYR 4 HB3 TYR 4 4.654 -2.446 -10.803 32 H HIS 5 H HIS 5 2.450 -6.068 -9.510 33 HA HIS 5 HA HIS 5 4.682 -6.917 -7.937 34 HD1 HIS 5 HD1 HIS 5 0.761 -7.806 -10.121 35 HD2 HIS 5 HD2 HIS 5 3.707 -10.820 -9.811 36 HE1 HIS 5 HE1 HIS 5 0.168 -9.585 -11.857 37 HE2 HIS 5 HE2 HIS 5 1.936 -11.432 -11.644 38 HB2 HIS 5 HB2 HIS 5 3.662 -9.022 -7.878 39 HB3 HIS 5 HB3 HIS 5 2.357 -7.854 -7.846 40 H ALA 6 H ALA 6 6.085 -8.776 -8.558 41 HA ALA 6 HA ALA 6 7.474 -8.248 -11.068 42 HB1 ALA 6 HB3 ALA 6 9.067 -9.937 -10.236 43 HB2 ALA 6 HB1 ALA 6 8.759 -8.678 -9.025 44 HB3 ALA 6 HB2 ALA 6 8.006 -10.283 -8.856 45 H HIS 7 H HIS 7 5.728 -8.759 -12.461 46 HA HIS 7 HA HIS 7 4.461 -11.186 -12.822 47 HD1 HIS 7 HD1 HIS 7 2.144 -10.954 -15.424 48 HD2 HIS 7 HD2 HIS 7 6.118 -10.643 -16.831 49 HE1 HIS 7 HE1 HIS 7 2.205 -12.119 -17.707 50 HE2 HIS 7 HE2 HIS 7 4.623 -11.928 -18.558 51 HB2 HIS 7 HB2 HIS 7 3.759 -9.341 -14.045 52 HB3 HIS 7 HB3 HIS 7 5.357 -9.044 -14.751 53 HA PRO 8 HA PRO 8 7.816 -13.968 -13.623 54 HB2 PRO 8 HB2 PRO 8 6.506 -16.120 -14.579 55 HB3 PRO 8 HB3 PRO 8 6.366 -15.572 -12.883 56 HG2 PRO 8 HG2 PRO 8 4.487 -15.009 -15.209 57 HG3 PRO 8 HG3 PRO 8 4.063 -15.592 -13.563 58 HD2 PRO 8 HD2 PRO 8 3.922 -12.956 -14.230 59 HD3 PRO 8 HD3 PRO 8 4.482 -13.468 -12.605 60 H LYS 9 H LYS 9 8.994 -15.137 -15.261 61 HA LYS 9 HA LYS 9 8.940 -13.872 -17.878 62 HB2 LYS 9 HB2 LYS 9 11.022 -14.575 -16.564 63 HB3 LYS 9 HB3 LYS 9 10.571 -16.241 -16.863 64 HG2 LYS 9 HG2 LYS 9 12.220 -15.746 -18.481 65 HG3 LYS 9 HG3 LYS 9 10.698 -15.764 -19.345 66 HD2 LYS 9 HD2 LYS 9 11.721 -13.935 -20.263 67 HD3 LYS 9 HD3 LYS 9 10.745 -13.135 -19.045 68 HE2 LYS 9 HE2 LYS 9 13.692 -13.899 -18.710 69 HE3 LYS 9 HE3 LYS 9 13.140 -12.337 -19.312 70 HZ1 LYS 9 HZ3 LYS 9 13.636 -12.197 -16.999 71 HZ2 LYS 9 HZ1 LYS 9 12.604 -13.396 -16.609 72 HZ3 LYS 9 HZ2 LYS 9 12.033 -11.967 -17.191 73 HA HYP 10 HA HYP 10 6.097 -17.000 -19.392 74 HG HYP 10 HG HYP 10 8.166 -15.300 -22.130 75 HB2 HYP 10 HB2 HYP 10 6.097 -16.519 -22.074 76 HB3 HYP 10 HB3 HYP 10 5.388 -15.379 -20.885 77 HD22 HYP 10 HD3 HYP 10 7.381 -13.669 -19.708 78 HD23 HYP 10 HD2 HYP 10 8.992 -14.251 -20.229 79 HD1 HYP 10 HOD HYP 10 6.613 -13.958 -23.071 80 H ASN 11 H ASN 11 9.467 -17.097 -19.982 81 HA ASN 11 HA ASN 11 9.812 -19.123 -21.837 82 HB2 ASN 11 HB2 ASN 11 11.643 -17.784 -20.924 83 HB3 ASN 11 HB3 ASN 11 11.410 -18.499 -19.322 84 HD21 ASN 11 1HD2 ASN 11 12.198 -19.394 -22.753 85 HD22 ASN 11 2HD2 ASN 11 13.201 -20.759 -22.325 86 H SER 12 H SER 12 8.768 -19.417 -18.435 87 HA SER 12 HA SER 12 9.233 -22.183 -18.155 88 HG SER 12 HG SER 12 9.860 -20.688 -16.033 89 HB2 SER 12 HB2 SER 12 7.101 -20.523 -16.758 90 HB3 SER 12 HB3 SER 12 7.963 -21.931 -16.117 91 H PHE 13 H PHE 13 6.986 -20.772 -20.278 92 HA PHE 13 HA PHE 13 4.931 -22.735 -20.248 93 HD1 PHE 13 HD2 PHE 13 2.589 -21.711 -21.552 94 HD2 PHE 13 HD1 PHE 13 5.714 -22.481 -24.422 95 HE1 PHE 13 HE2 PHE 13 0.921 -22.673 -23.118 96 HE2 PHE 13 HE1 PHE 13 4.045 -23.435 -25.987 97 HZ PHE 13 HZ PHE 13 1.644 -23.535 -25.338 98 HB2 PHE 13 HB2 PHE 13 4.856 -20.562 -21.442 99 HB3 PHE 13 HB3 PHE 13 6.151 -21.092 -22.504 100 H TRP 14 H TRP 14 8.304 -22.747 -21.326 101 HA TRP 14 HA TRP 14 7.854 -25.066 -23.102 102 HD1 TRP 14 HD1 TRP 14 9.038 -20.915 -23.233 103 HE1 TRP 14 HE1 TRP 14 7.875 -19.867 -25.248 104 HE3 TRP 14 HE3 TRP 14 8.488 -25.121 -26.098 105 HZ2 TRP 14 HZ2 TRP 14 6.826 -20.747 -27.809 106 HZ3 TRP 14 HZ3 TRP 14 7.402 -24.987 -28.321 107 HH2 TRP 14 HH2 TRP 14 6.569 -22.810 -29.187 108 HB2 TRP 14 HB2 TRP 14 10.243 -23.210 -22.776 109 HB3 TRP 14 HB3 TRP 14 10.075 -24.461 -23.994 110 H THR 15 H THR 15 8.855 -24.618 -19.932 111 HA THR 15 HA THR 15 10.998 -26.606 -19.905 112 HB THR 15 HB THR 15 10.638 -26.307 -17.342 113 HG1 THR 15 HG1 THR 15 8.656 -25.188 -17.428 114 HG21 THR 15 3HG2 THR 15 12.550 -25.394 -18.601 115 HG22 THR 15 1HG2 THR 15 11.995 -24.243 -17.378 116 HG23 THR 15 2HG2 THR 15 11.584 -23.985 -19.089 Start of MODEL 8 1 HA ASP 1 HA ASP 1 1.049 0.426 -1.365 2 H1 ASP 1 H1 ASP 1 -0.006 -1.445 0.635 3 H2 ASP 1 H2 ASP 1 -0.834 -0.214 -0.051 4 H3 ASP 1 H3 ASP 1 0.436 0.110 0.940 5 HB2 ASP 1 HB2 ASP 1 2.850 -0.202 0.101 6 HB3 ASP 1 HB3 ASP 1 2.372 -1.906 0.059 7 H TRP 2 H TRP 2 0.480 -0.074 -3.398 8 HA TRP 2 HA TRP 2 -0.368 -2.817 -4.103 9 HD1 TRP 2 HD1 TRP 2 -3.094 0.331 -2.260 10 HE1 TRP 2 HE1 TRP 2 -4.249 -0.845 -0.310 11 HE3 TRP 2 HE3 TRP 2 -2.371 -4.527 -3.720 12 HZ2 TRP 2 HZ2 TRP 2 -4.775 -3.578 0.537 13 HZ3 TRP 2 HZ3 TRP 2 -3.217 -6.392 -2.325 14 HH2 TRP 2 HH2 TRP 2 -4.420 -5.925 -0.195 15 HB2 TRP 2 HB2 TRP 2 -2.089 -0.334 -4.515 16 HB3 TRP 2 HB3 TRP 2 -2.468 -1.962 -5.057 17 H GLU 3 H GLU 3 2.052 -1.562 -4.808 18 HA GLU 3 HA GLU 3 1.960 -0.458 -7.437 19 HB2 GLU 3 HB2 GLU 3 4.334 -0.990 -7.471 20 HB3 GLU 3 HB3 GLU 3 3.855 -0.149 -6.023 21 HG2 GLU 3 HG2 GLU 3 3.987 -2.254 -4.727 22 HG3 GLU 3 HG3 GLU 3 4.291 -3.163 -6.205 23 H TYR 4 H TYR 4 3.227 -1.655 -9.187 24 HA TYR 4 HA TYR 4 1.540 -3.811 -10.086 25 HD1 TYR 4 HD1 TYR 4 0.790 -3.773 -12.600 26 HD2 TYR 4 HD2 TYR 4 5.021 -4.610 -12.545 27 HE1 TYR 4 HE1 TYR 4 0.472 -5.455 -14.388 28 HE2 TYR 4 HE2 TYR 4 4.716 -6.297 -14.331 29 HH TYR 4 HH TYR 4 1.498 -7.009 -15.786 30 HB2 TYR 4 HB2 TYR 4 2.558 -2.152 -11.611 31 HB3 TYR 4 HB3 TYR 4 4.159 -2.791 -11.249 32 H HIS 5 H HIS 5 1.773 -5.956 -9.870 33 HA HIS 5 HA HIS 5 3.614 -7.065 -8.049 34 HD1 HIS 5 HD1 HIS 5 1.501 -10.969 -9.938 35 HD2 HIS 5 HD2 HIS 5 1.764 -7.179 -11.790 36 HE1 HIS 5 HE1 HIS 5 0.782 -11.288 -12.376 37 HE2 HIS 5 HE2 HIS 5 0.922 -8.971 -13.483 38 HB2 HIS 5 HB2 HIS 5 2.573 -9.119 -8.444 39 HB3 HIS 5 HB3 HIS 5 1.309 -7.918 -8.582 40 H ALA 6 H ALA 6 5.067 -8.936 -8.478 41 HA ALA 6 HA ALA 6 6.935 -8.425 -10.677 42 HB1 ALA 6 HB3 ALA 6 8.234 -10.250 -9.647 43 HB2 ALA 6 HB1 ALA 6 7.818 -8.997 -8.462 44 HB3 ALA 6 HB2 ALA 6 6.930 -10.541 -8.477 45 H HIS 7 H HIS 7 5.378 -8.766 -12.353 46 HA HIS 7 HA HIS 7 4.013 -11.081 -12.982 47 HD1 HIS 7 HD1 HIS 7 2.222 -10.733 -15.931 48 HD2 HIS 7 HD2 HIS 7 6.372 -10.425 -16.670 49 HE1 HIS 7 HE1 HIS 7 2.631 -11.767 -18.240 50 HE2 HIS 7 HE2 HIS 7 5.154 -11.575 -18.688 51 HB2 HIS 7 HB2 HIS 7 3.636 -9.182 -14.246 52 HB3 HIS 7 HB3 HIS 7 5.342 -8.949 -14.653 53 HA PRO 8 HA PRO 8 7.282 -14.076 -13.382 54 HB2 PRO 8 HB2 PRO 8 5.977 -16.113 -14.568 55 HB3 PRO 8 HB3 PRO 8 5.660 -15.603 -12.884 56 HG2 PRO 8 HG2 PRO 8 4.119 -14.868 -15.401 57 HG3 PRO 8 HG3 PRO 8 3.460 -15.452 -13.836 58 HD2 PRO 8 HD2 PRO 8 3.572 -12.797 -14.457 59 HD3 PRO 8 HD3 PRO 8 3.869 -13.375 -12.785 60 H LYS 9 H LYS 9 8.597 -15.256 -14.912 61 HA LYS 9 HA LYS 9 8.918 -13.888 -17.455 62 HB2 LYS 9 HB2 LYS 9 10.799 -14.745 -15.957 63 HB3 LYS 9 HB3 LYS 9 10.307 -16.375 -16.376 64 HG2 LYS 9 HG2 LYS 9 12.139 -15.888 -17.787 65 HG3 LYS 9 HG3 LYS 9 10.722 -15.790 -18.820 66 HD2 LYS 9 HD2 LYS 9 12.212 -13.995 -19.384 67 HD3 LYS 9 HD3 LYS 9 10.795 -13.274 -18.613 68 HE2 LYS 9 HE2 LYS 9 12.041 -13.090 -16.472 69 HE3 LYS 9 HE3 LYS 9 13.442 -13.876 -17.213 70 HZ1 LYS 9 HZ3 LYS 9 13.684 -11.487 -17.174 71 HZ2 LYS 9 HZ1 LYS 9 12.318 -11.266 -18.040 72 HZ3 LYS 9 HZ2 LYS 9 13.618 -11.995 -18.724 73 HA HYP 10 HA HYP 10 6.041 -16.809 -19.298 74 HG HYP 10 HG HYP 10 8.160 -14.838 -21.829 75 HB2 HYP 10 HB2 HYP 10 6.102 -16.060 -21.917 76 HB3 HYP 10 HB3 HYP 10 5.370 -15.045 -20.634 77 HD22 HYP 10 HD3 HYP 10 7.402 -13.469 -19.249 78 HD23 HYP 10 HD2 HYP 10 8.997 -14.052 -19.818 79 HD1 HYP 10 HOD HYP 10 6.622 -13.385 -22.610 80 H ASN 11 H ASN 11 9.431 -16.744 -20.027 81 HA ASN 11 HA ASN 11 9.746 -18.635 -22.016 82 HB2 ASN 11 HB2 ASN 11 11.578 -17.292 -21.095 83 HB3 ASN 11 HB3 ASN 11 11.450 -18.128 -19.543 84 HD21 ASN 11 1HD2 ASN 11 12.688 -20.006 -19.253 85 HD22 ASN 11 2HD2 ASN 11 13.514 -20.836 -20.549 86 H SER 12 H SER 12 8.996 -19.198 -18.564 87 HA SER 12 HA SER 12 9.642 -21.924 -18.480 88 HG SER 12 HG SER 12 9.299 -19.843 -15.500 89 HB2 SER 12 HB2 SER 12 7.518 -20.515 -16.825 90 HB3 SER 12 HB3 SER 12 8.564 -21.862 -16.339 91 H PHE 13 H PHE 13 7.014 -20.512 -20.191 92 HA PHE 13 HA PHE 13 5.103 -22.587 -20.144 93 HD1 PHE 13 HD2 PHE 13 2.630 -21.752 -21.221 94 HD2 PHE 13 HD1 PHE 13 5.555 -21.890 -24.391 95 HE1 PHE 13 HE2 PHE 13 0.930 -22.709 -22.756 96 HE2 PHE 13 HE1 PHE 13 3.853 -22.846 -25.919 97 HZ PHE 13 HZ PHE 13 1.537 -23.258 -25.106 98 HB2 PHE 13 HB2 PHE 13 4.798 -20.369 -21.181 99 HB3 PHE 13 HB3 PHE 13 6.050 -20.726 -22.362 100 H TRP 14 H TRP 14 8.349 -22.394 -21.541 101 HA TRP 14 HA TRP 14 7.854 -24.611 -23.398 102 HD1 TRP 14 HD1 TRP 14 11.310 -25.392 -24.694 103 HE1 TRP 14 HE1 TRP 14 11.082 -25.757 -27.209 104 HE3 TRP 14 HE3 TRP 14 7.706 -21.890 -25.678 105 HZ2 TRP 14 HZ2 TRP 14 9.512 -24.665 -29.400 106 HZ3 TRP 14 HZ3 TRP 14 6.859 -21.577 -27.986 107 HH2 TRP 14 HH2 TRP 14 7.753 -22.956 -29.852 108 HB2 TRP 14 HB2 TRP 14 9.281 -22.327 -23.662 109 HB3 TRP 14 HB3 TRP 14 10.561 -23.359 -23.056 110 H THR 15 H THR 15 8.682 -24.420 -20.179 111 HA THR 15 HA THR 15 10.777 -26.426 -20.047 112 HB THR 15 HB THR 15 8.925 -25.382 -17.867 113 HG1 THR 15 HG1 THR 15 11.478 -24.417 -18.702 114 HG21 THR 15 3HG2 THR 15 10.165 -27.374 -17.157 115 HG22 THR 15 1HG2 THR 15 10.799 -25.939 -16.342 116 HG23 THR 15 2HG2 THR 15 11.694 -26.656 -17.704 Start of MODEL 9 1 HA ASP 1 HA ASP 1 -1.559 -0.711 -0.557 2 H1 ASP 1 H1 ASP 1 1.113 -1.144 0.574 3 H2 ASP 1 H2 ASP 1 -0.213 -2.046 0.879 4 H3 ASP 1 H3 ASP 1 -0.158 -0.484 1.386 5 HB2 ASP 1 HB2 ASP 1 -0.424 1.427 -0.235 6 HB3 ASP 1 HB3 ASP 1 1.030 0.812 -1.038 7 H TRP 2 H TRP 2 -1.913 -1.627 -2.580 8 HA TRP 2 HA TRP 2 -0.059 -3.736 -3.397 9 HD1 TRP 2 HD1 TRP 2 -2.856 -3.610 -6.948 10 HE1 TRP 2 HE1 TRP 2 -2.253 -5.692 -8.292 11 HE3 TRP 2 HE3 TRP 2 -0.456 -6.259 -3.275 12 HZ2 TRP 2 HZ2 TRP 2 -0.890 -8.220 -7.833 13 HZ3 TRP 2 HZ3 TRP 2 0.494 -8.494 -3.765 14 HH2 TRP 2 HH2 TRP 2 0.278 -9.482 -6.040 15 HB2 TRP 2 HB2 TRP 2 -2.480 -4.120 -3.349 16 HB3 TRP 2 HB3 TRP 2 -2.731 -2.838 -4.528 17 H GLU 3 H GLU 3 1.773 -2.496 -3.965 18 HA GLU 3 HA GLU 3 1.826 -0.679 -6.181 19 HB2 GLU 3 HB2 GLU 3 4.235 -1.061 -6.065 20 HB3 GLU 3 HB3 GLU 3 3.548 -0.691 -4.510 21 HG2 GLU 3 HG2 GLU 3 3.643 -3.124 -3.900 22 HG3 GLU 3 HG3 GLU 3 4.336 -3.476 -5.484 23 H TYR 4 H TYR 4 3.458 -1.396 -7.995 24 HA TYR 4 HA TYR 4 2.030 -3.317 -9.624 25 HD1 TYR 4 HD1 TYR 4 1.771 -2.925 -12.214 26 HD2 TYR 4 HD2 TYR 4 5.987 -3.413 -11.440 27 HE1 TYR 4 HE1 TYR 4 1.979 -4.301 -14.262 28 HE2 TYR 4 HE2 TYR 4 6.209 -4.786 -13.490 29 HH TYR 4 HH TYR 4 3.410 -5.525 -15.631 30 HB2 TYR 4 HB2 TYR 4 3.121 -1.376 -10.627 31 HB3 TYR 4 HB3 TYR 4 4.699 -1.933 -10.074 32 H HIS 5 H HIS 5 2.137 -5.441 -9.292 33 HA HIS 5 HA HIS 5 4.110 -6.736 -7.755 34 HD1 HIS 5 HD1 HIS 5 1.166 -10.223 -9.549 35 HD2 HIS 5 HD2 HIS 5 2.172 -6.541 -11.371 36 HE1 HIS 5 HE1 HIS 5 0.190 -10.279 -11.916 37 HE2 HIS 5 HE2 HIS 5 0.790 -8.029 -13.004 38 HB2 HIS 5 HB2 HIS 5 2.979 -8.744 -8.243 39 HB3 HIS 5 HB3 HIS 5 1.778 -7.486 -8.039 40 H ALA 6 H ALA 6 5.544 -8.474 -8.397 41 HA ALA 6 HA ALA 6 7.110 -7.884 -10.816 42 HB1 ALA 6 HB3 ALA 6 8.637 -9.607 -9.927 43 HB2 ALA 6 HB1 ALA 6 8.307 -8.344 -8.726 44 HB3 ALA 6 HB2 ALA 6 7.516 -9.934 -8.590 45 H HIS 7 H HIS 7 5.401 -8.361 -12.289 46 HA HIS 7 HA HIS 7 4.068 -10.751 -12.656 47 HD1 HIS 7 HD1 HIS 7 1.908 -10.613 -15.342 48 HD2 HIS 7 HD2 HIS 7 5.914 -10.218 -16.631 49 HE1 HIS 7 HE1 HIS 7 2.060 -11.774 -17.622 50 HE2 HIS 7 HE2 HIS 7 4.496 -11.531 -18.403 51 HB2 HIS 7 HB2 HIS 7 3.462 -8.922 -13.939 52 HB3 HIS 7 HB3 HIS 7 5.093 -8.656 -14.572 53 HA PRO 8 HA PRO 8 7.378 -13.642 -13.294 54 HB2 PRO 8 HB2 PRO 8 6.038 -15.773 -14.259 55 HB3 PRO 8 HB3 PRO 8 5.876 -15.202 -12.572 56 HG2 PRO 8 HG2 PRO 8 4.059 -14.624 -14.942 57 HG3 PRO 8 HG3 PRO 8 3.588 -15.168 -13.296 58 HD2 PRO 8 HD2 PRO 8 3.529 -12.541 -14.012 59 HD3 PRO 8 HD3 PRO 8 4.037 -13.038 -12.366 60 H LYS 9 H LYS 9 8.578 -14.857 -14.893 61 HA LYS 9 HA LYS 9 8.652 -13.571 -17.486 62 HB2 LYS 9 HB2 LYS 9 10.660 -14.377 -16.139 63 HB3 LYS 9 HB3 LYS 9 10.145 -16.025 -16.470 64 HG2 LYS 9 HG2 LYS 9 11.845 -15.572 -18.035 65 HG3 LYS 9 HG3 LYS 9 10.355 -15.456 -18.971 66 HD2 LYS 9 HD2 LYS 9 10.458 -12.950 -18.762 67 HD3 LYS 9 HD3 LYS 9 11.952 -13.118 -17.819 68 HE2 LYS 9 HE2 LYS 9 13.033 -14.263 -19.748 69 HE3 LYS 9 HE3 LYS 9 11.550 -14.072 -20.694 70 HZ1 LYS 9 HZ3 LYS 9 13.153 -12.353 -21.200 71 HZ2 LYS 9 HZ1 LYS 9 13.207 -11.853 -19.647 72 HZ3 LYS 9 HZ2 LYS 9 11.833 -11.670 -20.523 73 HA HYP 10 HA HYP 10 5.671 -16.550 -19.039 74 HG HYP 10 HG HYP 10 7.574 -14.651 -21.775 75 HB2 HYP 10 HB2 HYP 10 5.512 -15.853 -21.666 76 HB3 HYP 10 HB3 HYP 10 4.894 -14.805 -20.350 77 HD22 HYP 10 HD3 HYP 10 7.023 -13.205 -19.178 78 HD23 HYP 10 HD2 HYP 10 8.572 -13.802 -19.852 79 HD1 HYP 10 HOD HYP 10 7.016 -12.471 -21.855 80 H ASN 11 H ASN 11 8.994 -16.511 -20.009 81 HA ASN 11 HA ASN 11 9.139 -18.385 -22.034 82 HB2 ASN 11 HB2 ASN 11 11.041 -17.045 -21.264 83 HB3 ASN 11 HB3 ASN 11 11.052 -17.896 -19.715 84 HD21 ASN 11 1HD2 ASN 11 12.356 -19.742 -19.559 85 HD22 ASN 11 2HD2 ASN 11 13.047 -20.570 -20.933 86 H SER 12 H SER 12 8.679 -18.979 -18.541 87 HA SER 12 HA SER 12 9.315 -21.719 -18.539 88 HG SER 12 HG SER 12 10.201 -20.313 -16.418 89 HB2 SER 12 HB2 SER 12 7.361 -20.272 -16.707 90 HB3 SER 12 HB3 SER 12 8.389 -21.657 -16.303 91 H PHE 13 H PHE 13 6.573 -20.260 -20.014 92 HA PHE 13 HA PHE 13 4.648 -22.314 -19.793 93 HD1 PHE 13 HD1 PHE 13 2.106 -21.443 -20.555 94 HD2 PHE 13 HD2 PHE 13 4.620 -21.571 -24.061 95 HE1 PHE 13 HE1 PHE 13 0.218 -22.358 -21.882 96 HE2 PHE 13 HE2 PHE 13 2.729 -22.484 -25.380 97 HZ PHE 13 HZ PHE 13 0.525 -22.880 -24.295 98 HB2 PHE 13 HB2 PHE 13 4.277 -20.075 -20.776 99 HB3 PHE 13 HB3 PHE 13 5.382 -20.453 -22.090 100 H TRP 14 H TRP 14 7.755 -22.163 -21.472 101 HA TRP 14 HA TRP 14 7.078 -24.334 -23.314 102 HD1 TRP 14 HD1 TRP 14 7.635 -23.629 -26.070 103 HE1 TRP 14 HE1 TRP 14 8.999 -24.978 -27.751 104 HE3 TRP 14 HE3 TRP 14 11.816 -24.454 -23.223 105 HZ2 TRP 14 HZ2 TRP 14 11.598 -26.268 -27.858 106 HZ3 TRP 14 HZ3 TRP 14 13.719 -25.748 -24.143 107 HH2 TRP 14 HH2 TRP 14 13.622 -26.658 -26.456 108 HB2 TRP 14 HB2 TRP 14 8.438 -22.228 -23.861 109 HB3 TRP 14 HB3 TRP 14 9.743 -22.934 -22.918 110 H THR 15 H THR 15 8.113 -24.232 -20.132 111 HA THR 15 HA THR 15 10.075 -26.358 -20.143 112 HB THR 15 HB THR 15 8.369 -25.329 -17.839 113 HG1 THR 15 HG1 THR 15 10.161 -23.951 -17.464 114 HG21 THR 15 3HG2 THR 15 10.282 -26.074 -16.443 115 HG22 THR 15 1HG2 THR 15 11.095 -26.715 -17.891 116 HG23 THR 15 2HG2 THR 15 9.569 -27.428 -17.326 Start of MODEL 10 1 HA ASP 1 HA ASP 1 1.110 0.282 -0.199 2 H1 ASP 1 H1 ASP 1 3.858 -0.700 -0.456 3 H2 ASP 1 H2 ASP 1 2.745 -1.187 0.636 4 H3 ASP 1 H3 ASP 1 3.352 0.347 0.712 5 HB2 ASP 1 HB2 ASP 1 3.338 1.248 -2.033 6 HB3 ASP 1 HB3 ASP 1 1.626 1.599 -2.288 7 H TRP 2 H TRP 2 -0.189 -0.188 -2.151 8 HA TRP 2 HA TRP 2 0.298 -2.910 -3.095 9 HD1 TRP 2 HD1 TRP 2 -3.011 -1.951 -5.841 10 HE1 TRP 2 HE1 TRP 2 -3.813 -4.229 -6.666 11 HE3 TRP 2 HE3 TRP 2 -1.263 -4.848 -1.994 12 HZ2 TRP 2 HZ2 TRP 2 -3.701 -6.995 -5.769 13 HZ3 TRP 2 HZ3 TRP 2 -1.622 -7.300 -2.011 14 HH2 TRP 2 HH2 TRP 2 -2.840 -8.380 -3.895 15 HB2 TRP 2 HB2 TRP 2 -1.918 -2.095 -2.310 16 HB3 TRP 2 HB3 TRP 2 -1.989 -0.995 -3.680 17 H GLU 3 H GLU 3 2.373 -2.143 -4.123 18 HA GLU 3 HA GLU 3 2.273 -0.710 -6.612 19 HB2 GLU 3 HB2 GLU 3 4.598 -1.421 -6.781 20 HB3 GLU 3 HB3 GLU 3 4.230 -0.709 -5.235 21 HG2 GLU 3 HG2 GLU 3 4.131 -3.010 -4.222 22 HG3 GLU 3 HG3 GLU 3 4.530 -3.693 -5.798 23 H TYR 4 H TYR 4 3.424 -1.900 -8.488 24 HA TYR 4 HA TYR 4 1.530 -3.842 -9.508 25 HD1 TYR 4 HD2 TYR 4 0.769 -3.630 -12.040 26 HD2 TYR 4 HD1 TYR 4 4.967 -4.621 -12.066 27 HE1 TYR 4 HE2 TYR 4 0.393 -5.138 -13.966 28 HE2 TYR 4 HE1 TYR 4 4.604 -6.136 -13.990 29 HH TYR 4 HH TYR 4 1.373 -6.588 -15.512 30 HB2 TYR 4 HB2 TYR 4 2.600 -2.150 -10.944 31 HB3 TYR 4 HB3 TYR 4 4.178 -2.869 -10.647 32 H HIS 5 H HIS 5 1.620 -6.012 -9.398 33 HA HIS 5 HA HIS 5 3.437 -7.401 -7.781 34 HD1 HIS 5 HD1 HIS 5 2.445 -7.455 -11.677 35 HD2 HIS 5 HD2 HIS 5 -0.414 -9.894 -9.740 36 HE1 HIS 5 HE1 HIS 5 0.746 -8.166 -13.467 37 HE2 HIS 5 HE2 HIS 5 -0.977 -9.661 -12.287 38 HB2 HIS 5 HB2 HIS 5 2.319 -9.399 -8.606 39 HB3 HIS 5 HB3 HIS 5 1.179 -8.121 -8.209 40 H ALA 6 H ALA 6 4.955 -9.094 -8.330 41 HA ALA 6 HA ALA 6 6.713 -8.468 -10.583 42 HB1 ALA 6 HB3 ALA 6 8.110 -10.276 -9.663 43 HB2 ALA 6 HB1 ALA 6 7.697 -9.075 -8.424 44 HB3 ALA 6 HB2 ALA 6 6.864 -10.650 -8.456 45 H HIS 7 H HIS 7 5.160 -8.810 -12.221 46 HA HIS 7 HA HIS 7 3.787 -11.120 -12.857 47 HD1 HIS 7 HD1 HIS 7 1.812 -10.610 -15.690 48 HD2 HIS 7 HD2 HIS 7 5.934 -10.429 -16.607 49 HE1 HIS 7 HE1 HIS 7 2.084 -11.621 -18.030 50 HE2 HIS 7 HE2 HIS 7 4.591 -11.510 -18.584 51 HB2 HIS 7 HB2 HIS 7 3.335 -9.170 -14.033 52 HB3 HIS 7 HB3 HIS 7 5.016 -8.926 -14.531 53 HA PRO 8 HA PRO 8 7.029 -14.080 -13.481 54 HB2 PRO 8 HB2 PRO 8 5.702 -16.073 -14.718 55 HB3 PRO 8 HB3 PRO 8 5.410 -15.621 -13.012 56 HG2 PRO 8 HG2 PRO 8 3.836 -14.789 -15.478 57 HG3 PRO 8 HG3 PRO 8 3.199 -15.438 -13.929 58 HD2 PRO 8 HD2 PRO 8 3.298 -12.764 -14.432 59 HD3 PRO 8 HD3 PRO 8 3.640 -13.407 -12.794 60 H LYS 9 H LYS 9 8.303 -15.239 -15.070 61 HA LYS 9 HA LYS 9 8.634 -13.789 -17.566 62 HB2 LYS 9 HB2 LYS 9 10.494 -14.765 -16.075 63 HB3 LYS 9 HB3 LYS 9 9.969 -16.350 -16.593 64 HG2 LYS 9 HG2 LYS 9 11.836 -15.816 -17.944 65 HG3 LYS 9 HG3 LYS 9 10.431 -15.667 -18.980 66 HD2 LYS 9 HD2 LYS 9 11.843 -13.888 -19.539 67 HD3 LYS 9 HD3 LYS 9 10.552 -13.123 -18.634 68 HE2 LYS 9 HE2 LYS 9 13.191 -13.960 -17.342 69 HE3 LYS 9 HE3 LYS 9 13.026 -12.438 -18.215 70 HZ1 LYS 9 HZ3 LYS 9 11.300 -11.772 -16.674 71 HZ2 LYS 9 HZ1 LYS 9 12.690 -12.104 -15.887 72 HZ3 LYS 9 HZ2 LYS 9 11.458 -13.170 -15.824 73 HA HYP 10 HA HYP 10 5.731 -16.583 -19.557 74 HG HYP 10 HG HYP 10 8.092 -14.794 -21.962 75 HB2 HYP 10 HB2 HYP 10 5.970 -15.874 -22.178 76 HB3 HYP 10 HB3 HYP 10 5.223 -14.802 -20.951 77 HD22 HYP 10 HD3 HYP 10 7.224 -13.313 -19.471 78 HD23 HYP 10 HD2 HYP 10 8.831 -13.955 -19.932 79 HD1 HYP 10 HOD HYP 10 6.171 -12.740 -21.465 80 H ASN 11 H ASN 11 9.161 -16.617 -20.234 81 HA ASN 11 HA ASN 11 9.403 -18.561 -22.183 82 HB2 ASN 11 HB2 ASN 11 11.272 -17.209 -21.354 83 HB3 ASN 11 HB3 ASN 11 11.184 -18.004 -19.776 84 HD21 ASN 11 1HD2 ASN 11 11.724 -18.723 -23.295 85 HD22 ASN 11 2HD2 ASN 11 12.795 -20.073 -23.006 86 H SER 12 H SER 12 8.732 -19.028 -18.701 87 HA SER 12 HA SER 12 9.382 -21.747 -18.566 88 HG SER 12 HG SER 12 9.080 -19.587 -15.627 89 HB2 SER 12 HB2 SER 12 7.280 -20.319 -16.897 90 HB3 SER 12 HB3 SER 12 8.360 -21.634 -16.400 91 H PHE 13 H PHE 13 6.692 -20.371 -20.215 92 HA PHE 13 HA PHE 13 4.798 -22.462 -20.052 93 HD1 PHE 13 HD1 PHE 13 2.268 -21.639 -20.936 94 HD2 PHE 13 HD2 PHE 13 4.943 -21.751 -24.321 95 HE1 PHE 13 HE1 PHE 13 0.459 -22.597 -22.340 96 HE2 PHE 13 HE2 PHE 13 3.132 -22.707 -25.718 97 HZ PHE 13 HZ PHE 13 0.887 -23.134 -24.732 98 HB2 PHE 13 HB2 PHE 13 4.423 -20.237 -21.066 99 HB3 PHE 13 HB3 PHE 13 5.591 -20.600 -22.329 100 H TRP 14 H TRP 14 7.971 -22.267 -21.584 101 HA TRP 14 HA TRP 14 7.387 -24.508 -23.414 102 HD1 TRP 14 HD1 TRP 14 7.656 -24.216 -26.051 103 HE1 TRP 14 HE1 TRP 14 9.117 -25.341 -27.812 104 HE3 TRP 14 HE3 TRP 14 12.226 -23.590 -23.813 105 HZ2 TRP 14 HZ2 TRP 14 11.938 -25.896 -28.220 106 HZ3 TRP 14 HZ3 TRP 14 14.281 -24.420 -24.919 107 HH2 TRP 14 HH2 TRP 14 14.152 -25.572 -27.119 108 HB2 TRP 14 HB2 TRP 14 8.474 -22.296 -24.109 109 HB3 TRP 14 HB3 TRP 14 9.894 -22.808 -23.207 110 H THR 15 H THR 15 8.459 -24.230 -20.284 111 HA THR 15 HA THR 15 10.645 -26.138 -20.278 112 HB THR 15 HB THR 15 8.846 -25.214 -18.002 113 HG1 THR 15 HG1 THR 15 11.310 -24.119 -18.936 114 HG21 THR 15 3HG2 THR 15 10.207 -27.155 -17.377 115 HG22 THR 15 1HG2 THR 15 10.811 -25.702 -16.569 116 HG23 THR 15 2HG2 THR 15 11.676 -26.359 -17.980 Start of MODEL 11 1 HA ASP 1 HA ASP 1 -0.003 0.819 -1.575 2 H1 ASP 1 H1 ASP 1 -0.499 -1.386 0.279 3 H2 ASP 1 H2 ASP 1 -1.656 -0.736 -0.694 4 H3 ASP 1 H3 ASP 1 -0.952 0.180 0.476 5 HB2 ASP 1 HB2 ASP 1 2.356 0.387 -1.175 6 HB3 ASP 1 HB3 ASP 1 1.522 0.818 0.312 7 H TRP 2 H TRP 2 -1.334 -0.329 -3.146 8 HA TRP 2 HA TRP 2 -0.508 -3.003 -3.989 9 HD1 TRP 2 HD1 TRP 2 -4.326 -0.708 -3.133 10 HE1 TRP 2 HE1 TRP 2 -5.458 -2.050 -1.282 11 HE3 TRP 2 HE3 TRP 2 -1.879 -5.167 -3.772 12 HZ2 TRP 2 HZ2 TRP 2 -5.313 -4.743 -0.189 13 HZ3 TRP 2 HZ3 TRP 2 -2.399 -7.098 -2.310 14 HH2 TRP 2 HH2 TRP 2 -4.116 -6.893 -0.517 15 HB2 TRP 2 HB2 TRP 2 -2.680 -1.152 -5.034 16 HB3 TRP 2 HB3 TRP 2 -2.458 -2.845 -5.453 17 H GLU 3 H GLU 3 1.732 -1.931 -4.450 18 HA GLU 3 HA GLU 3 2.082 -0.549 -6.931 19 HB2 GLU 3 HB2 GLU 3 4.430 -1.167 -6.619 20 HB3 GLU 3 HB3 GLU 3 3.718 -0.418 -5.215 21 HG2 GLU 3 HG2 GLU 3 3.573 -2.614 -4.080 22 HG3 GLU 3 HG3 GLU 3 4.147 -3.422 -5.540 23 H TYR 4 H TYR 4 3.571 -1.591 -8.576 24 HA TYR 4 HA TYR 4 2.043 -3.685 -9.880 25 HD1 TYR 4 HD1 TYR 4 1.625 -3.727 -12.385 26 HD2 TYR 4 HD2 TYR 4 5.923 -3.852 -12.017 27 HE1 TYR 4 HE1 TYR 4 1.737 -5.285 -14.305 28 HE2 TYR 4 HE2 TYR 4 6.047 -5.406 -13.941 29 HH TYR 4 HH TYR 4 3.117 -6.526 -15.709 30 HB2 TYR 4 HB2 TYR 4 3.081 -1.879 -11.162 31 HB3 TYR 4 HB3 TYR 4 4.683 -2.381 -10.632 32 H HIS 5 H HIS 5 2.234 -5.797 -9.510 33 HA HIS 5 HA HIS 5 4.207 -6.967 -7.863 34 HD1 HIS 5 HD1 HIS 5 1.387 -10.587 -9.614 35 HD2 HIS 5 HD2 HIS 5 2.389 -6.960 -11.543 36 HE1 HIS 5 HE1 HIS 5 0.472 -10.743 -12.001 37 HE2 HIS 5 HE2 HIS 5 1.062 -8.522 -13.152 38 HB2 HIS 5 HB2 HIS 5 3.154 -9.029 -8.320 39 HB3 HIS 5 HB3 HIS 5 1.904 -7.809 -8.188 40 H ALA 6 H ALA 6 5.689 -8.728 -8.445 41 HA ALA 6 HA ALA 6 7.312 -8.138 -10.822 42 HB1 ALA 6 HB3 ALA 6 8.450 -8.625 -8.706 43 HB2 ALA 6 HB1 ALA 6 7.651 -10.215 -8.611 44 HB3 ALA 6 HB2 ALA 6 8.807 -9.874 -9.915 45 H HIS 7 H HIS 7 5.615 -8.588 -12.328 46 HA HIS 7 HA HIS 7 4.292 -10.970 -12.757 47 HD1 HIS 7 HD1 HIS 7 2.203 -10.824 -15.493 48 HD2 HIS 7 HD2 HIS 7 6.210 -10.241 -16.701 49 HE1 HIS 7 HE1 HIS 7 2.420 -11.862 -17.827 50 HE2 HIS 7 HE2 HIS 7 4.856 -11.504 -18.560 51 HB2 HIS 7 HB2 HIS 7 3.692 -9.123 -14.009 52 HB3 HIS 7 HB3 HIS 7 5.332 -8.818 -14.596 53 HA PRO 8 HA PRO 8 7.625 -13.838 -13.479 54 HB2 PRO 8 HB2 PRO 8 6.277 -15.957 -14.454 55 HB3 PRO 8 HB3 PRO 8 6.137 -15.414 -12.756 56 HG2 PRO 8 HG2 PRO 8 4.284 -14.808 -15.092 57 HG3 PRO 8 HG3 PRO 8 3.837 -15.380 -13.449 58 HD2 PRO 8 HD2 PRO 8 3.760 -12.739 -14.131 59 HD3 PRO 8 HD3 PRO 8 4.274 -13.263 -12.494 60 H LYS 9 H LYS 9 8.789 -15.015 -15.134 61 HA LYS 9 HA LYS 9 8.757 -13.704 -17.724 62 HB2 LYS 9 HB2 LYS 9 10.829 -14.478 -16.456 63 HB3 LYS 9 HB3 LYS 9 10.331 -16.134 -16.773 64 HG2 LYS 9 HG2 LYS 9 11.961 -15.646 -18.401 65 HG3 LYS 9 HG3 LYS 9 10.434 -15.552 -19.279 66 HD2 LYS 9 HD2 LYS 9 10.502 -13.045 -19.059 67 HD3 LYS 9 HD3 LYS 9 12.038 -13.192 -18.181 68 HE2 LYS 9 HE2 LYS 9 13.054 -14.310 -20.161 69 HE3 LYS 9 HE3 LYS 9 11.528 -14.141 -21.042 70 HZ1 LYS 9 HZ3 LYS 9 13.190 -11.898 -20.057 71 HZ2 LYS 9 HZ1 LYS 9 11.777 -11.736 -20.872 72 HZ3 LYS 9 HZ2 LYS 9 13.079 -12.393 -21.608 73 HA HYP 10 HA HYP 10 5.768 -16.726 -19.172 74 HG HYP 10 HG HYP 10 7.573 -14.830 -21.975 75 HB2 HYP 10 HB2 HYP 10 5.528 -16.053 -21.800 76 HB3 HYP 10 HB3 HYP 10 4.935 -15.002 -20.475 77 HD22 HYP 10 HD3 HYP 10 7.074 -13.369 -19.375 78 HD23 HYP 10 HD2 HYP 10 8.612 -13.951 -20.087 79 HD1 HYP 10 HOD HYP 10 6.988 -12.659 -22.062 80 H ASN 11 H ASN 11 9.062 -16.671 -20.208 81 HA ASN 11 HA ASN 11 9.194 -18.559 -22.221 82 HB2 ASN 11 HB2 ASN 11 11.101 -17.210 -21.495 83 HB3 ASN 11 HB3 ASN 11 11.124 -18.027 -19.925 84 HD21 ASN 11 1HD2 ASN 11 11.461 -18.680 -23.481 85 HD22 ASN 11 2HD2 ASN 11 12.554 -20.028 -23.280 86 H SER 12 H SER 12 8.752 -19.141 -18.718 87 HA SER 12 HA SER 12 9.436 -21.853 -18.684 88 HG SER 12 HG SER 12 9.179 -19.803 -15.674 89 HB2 SER 12 HB2 SER 12 7.356 -20.491 -16.930 90 HB3 SER 12 HB3 SER 12 8.436 -21.828 -16.496 91 H PHE 13 H PHE 13 6.612 -20.444 -20.138 92 HA PHE 13 HA PHE 13 4.788 -22.591 -19.956 93 HD1 PHE 13 HD1 PHE 13 2.213 -21.822 -20.450 94 HD2 PHE 13 HD2 PHE 13 4.397 -21.512 -24.161 95 HE1 PHE 13 HE1 PHE 13 0.252 -22.710 -21.684 96 HE2 PHE 13 HE2 PHE 13 2.433 -22.399 -25.387 97 HZ PHE 13 HZ PHE 13 0.357 -23.001 -24.154 98 HB2 PHE 13 HB2 PHE 13 4.288 -20.302 -20.764 99 HB3 PHE 13 HB3 PHE 13 5.312 -20.569 -22.168 100 H TRP 14 H TRP 14 7.850 -22.328 -21.615 101 HA TRP 14 HA TRP 14 7.256 -24.308 -23.672 102 HD1 TRP 14 HD1 TRP 14 8.229 -23.608 -26.267 103 HE1 TRP 14 HE1 TRP 14 9.810 -24.868 -27.823 104 HE3 TRP 14 HE3 TRP 14 12.024 -24.550 -22.952 105 HZ2 TRP 14 HZ2 TRP 14 12.419 -26.135 -27.659 106 HZ3 TRP 14 HZ3 TRP 14 14.044 -25.783 -23.684 107 HH2 TRP 14 HH2 TRP 14 14.254 -26.579 -26.030 108 HB2 TRP 14 HB2 TRP 14 8.789 -22.286 -23.896 109 HB3 TRP 14 HB3 TRP 14 9.918 -23.106 -22.827 110 H THR 15 H THR 15 7.666 -24.682 -20.417 111 HA THR 15 HA THR 15 8.671 -27.404 -20.587 112 HB THR 15 HB THR 15 10.725 -26.142 -20.701 113 HG1 THR 15 HG1 THR 15 10.345 -27.350 -18.187 114 HG21 THR 15 3HG2 THR 15 9.946 -24.751 -18.113 115 HG22 THR 15 1HG2 THR 15 10.200 -24.014 -19.707 116 HG23 THR 15 2HG2 THR 15 11.564 -24.735 -18.849 Start of MODEL 12 1 HA ASP 1 HA ASP 1 -1.160 0.243 -1.818 2 H1 ASP 1 H1 ASP 1 -0.584 -1.969 0.001 3 H2 ASP 1 H2 ASP 1 -1.972 -1.841 -0.874 4 H3 ASP 1 H3 ASP 1 -1.612 -0.719 0.273 5 HB2 ASP 1 HB2 ASP 1 1.203 0.793 -1.619 6 HB3 ASP 1 HB3 ASP 1 0.372 0.893 -0.071 7 H TRP 2 H TRP 2 -1.840 -0.917 -3.582 8 HA TRP 2 HA TRP 2 -0.407 -3.307 -4.456 9 HD1 TRP 2 HD1 TRP 2 -4.541 -1.944 -3.702 10 HE1 TRP 2 HE1 TRP 2 -5.552 -3.768 -2.232 11 HE3 TRP 2 HE3 TRP 2 -1.420 -5.806 -4.968 12 HZ2 TRP 2 HZ2 TRP 2 -5.064 -6.580 -1.662 13 HZ3 TRP 2 HZ3 TRP 2 -1.721 -8.044 -3.948 14 HH2 TRP 2 HH2 TRP 2 -3.541 -8.438 -2.295 15 HB2 TRP 2 HB2 TRP 2 -2.800 -1.830 -5.610 16 HB3 TRP 2 HB3 TRP 2 -2.166 -3.366 -6.183 17 H GLU 3 H GLU 3 1.675 -2.142 -4.754 18 HA GLU 3 HA GLU 3 2.071 -0.498 -7.078 19 HB2 GLU 3 HB2 GLU 3 4.420 -1.047 -6.711 20 HB3 GLU 3 HB3 GLU 3 3.631 -0.494 -5.260 21 HG2 GLU 3 HG2 GLU 3 3.528 -2.809 -4.393 22 HG3 GLU 3 HG3 GLU 3 4.193 -3.423 -5.909 23 H TYR 4 H TYR 4 3.750 -1.439 -8.689 24 HA TYR 4 HA TYR 4 2.408 -3.539 -10.213 25 HD1 TYR 4 HD2 TYR 4 2.378 -3.804 -12.726 26 HD2 TYR 4 HD1 TYR 4 6.575 -3.277 -11.868 27 HE1 TYR 4 HE2 TYR 4 2.947 -5.380 -14.554 28 HE2 TYR 4 HE1 TYR 4 7.154 -4.835 -13.700 29 HH TYR 4 HH TYR 4 6.349 -6.204 -15.398 30 HB2 TYR 4 HB2 TYR 4 3.429 -1.709 -11.414 31 HB3 TYR 4 HB3 TYR 4 4.993 -2.012 -10.665 32 H HIS 5 H HIS 5 2.544 -5.570 -9.474 33 HA HIS 5 HA HIS 5 4.687 -6.623 -7.929 34 HD1 HIS 5 HD1 HIS 5 2.690 -10.661 -9.296 35 HD2 HIS 5 HD2 HIS 5 1.775 -6.932 -11.063 36 HE1 HIS 5 HE1 HIS 5 1.450 -11.165 -11.480 37 HE2 HIS 5 HE2 HIS 5 0.889 -8.889 -12.538 38 HB2 HIS 5 HB2 HIS 5 3.566 -8.649 -7.960 39 HB3 HIS 5 HB3 HIS 5 2.293 -7.452 -7.986 40 H ALA 6 H ALA 6 6.021 -8.504 -8.566 41 HA ALA 6 HA ALA 6 7.433 -8.049 -11.094 42 HB1 ALA 6 HB3 ALA 6 8.729 -8.494 -9.060 43 HB2 ALA 6 HB1 ALA 6 7.910 -10.062 -8.848 44 HB3 ALA 6 HB2 ALA 6 8.964 -9.789 -10.251 45 H HIS 7 H HIS 7 5.602 -8.510 -12.438 46 HA HIS 7 HA HIS 7 4.266 -10.919 -12.722 47 HD1 HIS 7 HD1 HIS 7 1.914 -10.737 -15.277 48 HD2 HIS 7 HD2 HIS 7 5.845 -10.372 -16.786 49 HE1 HIS 7 HE1 HIS 7 1.928 -11.893 -17.564 50 HE2 HIS 7 HE2 HIS 7 4.320 -11.670 -18.478 51 HB2 HIS 7 HB2 HIS 7 3.557 -9.079 -13.948 52 HB3 HIS 7 HB3 HIS 7 5.141 -8.802 -14.687 53 HA PRO 8 HA PRO 8 7.562 -13.755 -13.598 54 HB2 PRO 8 HB2 PRO 8 6.198 -15.889 -14.521 55 HB3 PRO 8 HB3 PRO 8 6.130 -15.346 -12.819 56 HG2 PRO 8 HG2 PRO 8 4.165 -14.762 -15.066 57 HG3 PRO 8 HG3 PRO 8 3.802 -15.331 -13.401 58 HD2 PRO 8 HD2 PRO 8 3.666 -12.696 -14.083 59 HD3 PRO 8 HD3 PRO 8 4.276 -13.204 -12.475 60 H LYS 9 H LYS 9 8.712 -14.897 -15.261 61 HA LYS 9 HA LYS 9 8.562 -13.627 -17.875 62 HB2 LYS 9 HB2 LYS 9 10.676 -14.263 -16.521 63 HB3 LYS 9 HB3 LYS 9 10.319 -15.929 -16.930 64 HG2 LYS 9 HG2 LYS 9 11.972 -15.198 -18.456 65 HG3 LYS 9 HG3 LYS 9 10.483 -15.235 -19.402 66 HD2 LYS 9 HD2 LYS 9 10.281 -12.757 -19.190 67 HD3 LYS 9 HD3 LYS 9 11.634 -12.740 -18.064 68 HE2 LYS 9 HE2 LYS 9 12.490 -11.986 -20.137 69 HE3 LYS 9 HE3 LYS 9 13.144 -13.600 -19.859 70 HZ1 LYS 9 HZ3 LYS 9 10.886 -12.947 -21.666 71 HZ2 LYS 9 HZ1 LYS 9 11.507 -14.454 -21.436 72 HZ3 LYS 9 HZ2 LYS 9 12.410 -13.288 -22.129 73 HA HYP 10 HA HYP 10 5.852 -16.905 -19.318 74 HG HYP 10 HG HYP 10 7.867 -15.223 -22.074 75 HB2 HYP 10 HB2 HYP 10 5.850 -16.510 -22.020 76 HB3 HYP 10 HB3 HYP 10 5.077 -15.373 -20.870 77 HD22 HYP 10 HD3 HYP 10 6.967 -13.544 -19.720 78 HD23 HYP 10 HD2 HYP 10 8.614 -14.039 -20.215 79 HD1 HYP 10 HOD HYP 10 5.779 -13.311 -21.704 80 H ASN 11 H ASN 11 9.228 -16.877 -19.929 81 HA ASN 11 HA ASN 11 9.622 -18.945 -21.734 82 HB2 ASN 11 HB2 ASN 11 11.413 -17.491 -20.927 83 HB3 ASN 11 HB3 ASN 11 11.255 -18.150 -19.291 84 HD21 ASN 11 1HD2 ASN 11 11.939 -19.198 -22.709 85 HD22 ASN 11 2HD2 ASN 11 13.043 -20.472 -22.253 86 H SER 12 H SER 12 8.679 -19.181 -18.289 87 HA SER 12 HA SER 12 9.320 -21.893 -17.924 88 HG SER 12 HG SER 12 8.690 -19.603 -15.149 89 HB2 SER 12 HB2 SER 12 7.048 -20.363 -16.598 90 HB3 SER 12 HB3 SER 12 8.017 -21.677 -15.910 91 H PHE 13 H PHE 13 6.833 -20.626 -19.958 92 HA PHE 13 HA PHE 13 4.954 -22.740 -19.864 93 HD1 PHE 13 HD1 PHE 13 2.511 -21.995 -20.896 94 HD2 PHE 13 HD2 PHE 13 5.348 -22.177 -24.145 95 HE1 PHE 13 HE1 PHE 13 0.785 -23.026 -22.351 96 HE2 PHE 13 HE2 PHE 13 3.616 -23.204 -25.594 97 HZ PHE 13 HZ PHE 13 1.333 -23.631 -24.702 98 HB2 PHE 13 HB2 PHE 13 4.646 -20.552 -20.990 99 HB3 PHE 13 HB3 PHE 13 5.895 -20.970 -22.154 100 H TRP 14 H TRP 14 8.262 -22.594 -21.033 101 HA TRP 14 HA TRP 14 7.939 -24.858 -22.881 102 HD1 TRP 14 HD1 TRP 14 8.390 -21.099 -22.821 103 HE1 TRP 14 HE1 TRP 14 8.064 -19.973 -25.082 104 HE3 TRP 14 HE3 TRP 14 10.584 -24.646 -25.801 105 HZ2 TRP 14 HZ2 TRP 14 8.707 -20.517 -27.859 106 HZ3 TRP 14 HZ3 TRP 14 10.728 -24.302 -28.249 107 HH2 TRP 14 HH2 TRP 14 9.795 -22.245 -29.289 108 HB2 TRP 14 HB2 TRP 14 10.345 -23.142 -22.143 109 HB3 TRP 14 HB3 TRP 14 10.355 -24.418 -23.336 110 H THR 15 H THR 15 8.362 -24.608 -19.585 111 HA THR 15 HA THR 15 10.364 -26.665 -19.162 112 HB THR 15 HB THR 15 8.243 -25.600 -17.253 113 HG1 THR 15 HG1 THR 15 9.885 -24.164 -16.608 114 HG21 THR 15 3HG2 THR 15 9.338 -27.663 -16.449 115 HG22 THR 15 1HG2 THR 15 9.867 -26.272 -15.497 116 HG23 THR 15 2HG2 THR 15 10.938 -26.952 -16.745 Start of MODEL 13 1 HA ASP 1 HA ASP 1 -1.834 -2.203 -1.810 2 H1 ASP 1 H1 ASP 1 0.658 -3.351 -0.770 3 H2 ASP 1 H2 ASP 1 -0.820 -4.040 -0.690 4 H3 ASP 1 H3 ASP 1 -0.518 -2.662 0.153 5 HB2 ASP 1 HB2 ASP 1 -0.340 -0.439 -0.991 6 HB3 ASP 1 HB3 ASP 1 1.004 -1.111 -1.928 7 H TRP 2 H TRP 2 -2.156 -2.441 -4.044 8 HA TRP 2 HA TRP 2 -0.820 -4.721 -5.270 9 HD1 TRP 2 HD1 TRP 2 -4.984 -3.032 -4.680 10 HE1 TRP 2 HE1 TRP 2 -6.214 -4.840 -3.367 11 HE3 TRP 2 HE3 TRP 2 -1.935 -7.010 -5.755 12 HZ2 TRP 2 HZ2 TRP 2 -5.909 -7.683 -2.828 13 HZ3 TRP 2 HZ3 TRP 2 -2.430 -9.251 -4.823 14 HH2 TRP 2 HH2 TRP 2 -4.414 -9.595 -3.358 15 HB2 TRP 2 HB2 TRP 2 -3.024 -2.902 -6.309 16 HB3 TRP 2 HB3 TRP 2 -2.516 -4.434 -7.008 17 H GLU 3 H GLU 3 1.270 -3.370 -5.066 18 HA GLU 3 HA GLU 3 1.775 -1.264 -6.920 19 HB2 GLU 3 HB2 GLU 3 4.084 -1.541 -6.176 20 HB3 GLU 3 HB3 GLU 3 2.972 -1.466 -4.841 21 HG2 GLU 3 HG2 GLU 3 3.132 -3.938 -4.553 22 HG3 GLU 3 HG3 GLU 3 4.190 -4.035 -5.960 23 H TYR 4 H TYR 4 3.838 -1.519 -8.262 24 HA TYR 4 HA TYR 4 3.294 -3.384 -10.443 25 HD1 TYR 4 HD1 TYR 4 3.049 -2.493 -12.792 26 HD2 TYR 4 HD2 TYR 4 7.183 -1.877 -11.724 27 HE1 TYR 4 HE1 TYR 4 3.730 -3.169 -15.073 28 HE2 TYR 4 HE2 TYR 4 7.878 -2.546 -14.006 29 HH TYR 4 HH TYR 4 5.506 -3.512 -16.540 30 HB2 TYR 4 HB2 TYR 4 3.855 -0.983 -10.798 31 HB3 TYR 4 HB3 TYR 4 5.470 -1.278 -10.171 32 H HIS 5 H HIS 5 3.645 -5.026 -8.679 33 HA HIS 5 HA HIS 5 6.152 -5.955 -7.827 34 HD1 HIS 5 HD1 HIS 5 1.772 -6.067 -8.413 35 HD2 HIS 5 HD2 HIS 5 3.855 -9.672 -9.191 36 HE1 HIS 5 HE1 HIS 5 0.204 -7.538 -9.809 37 HE2 HIS 5 HE2 HIS 5 1.467 -9.725 -10.277 38 HB2 HIS 5 HB2 HIS 5 4.956 -8.040 -7.387 39 HB3 HIS 5 HB3 HIS 5 4.021 -6.641 -6.878 40 H ALA 6 H ALA 6 7.250 -7.937 -8.528 41 HA ALA 6 HA ALA 6 7.993 -7.738 -11.320 42 HB1 ALA 6 HB3 ALA 6 9.697 -7.965 -9.572 43 HB2 ALA 6 HB1 ALA 6 9.021 -9.537 -9.079 44 HB3 ALA 6 HB2 ALA 6 9.754 -9.344 -10.684 45 H HIS 7 H HIS 7 5.966 -8.368 -12.210 46 HA HIS 7 HA HIS 7 4.787 -10.880 -12.182 47 HD1 HIS 7 HD1 HIS 7 1.987 -10.888 -14.241 48 HD2 HIS 7 HD2 HIS 7 5.568 -10.564 -16.464 49 HE1 HIS 7 HE1 HIS 7 1.633 -12.225 -16.400 50 HE2 HIS 7 HE2 HIS 7 3.814 -12.027 -17.746 51 HB2 HIS 7 HB2 HIS 7 3.764 -9.129 -13.342 52 HB3 HIS 7 HB3 HIS 7 5.173 -8.829 -14.374 53 HA PRO 8 HA PRO 8 8.091 -13.529 -13.440 54 HB2 PRO 8 HB2 PRO 8 6.766 -15.775 -14.130 55 HB3 PRO 8 HB3 PRO 8 6.873 -15.179 -12.447 56 HG2 PRO 8 HG2 PRO 8 4.614 -14.786 -14.442 57 HG3 PRO 8 HG3 PRO 8 4.498 -15.330 -12.733 58 HD2 PRO 8 HD2 PRO 8 4.105 -12.734 -13.431 59 HD3 PRO 8 HD3 PRO 8 4.969 -13.149 -11.917 60 H LYS 9 H LYS 9 9.087 -14.697 -15.191 61 HA LYS 9 HA LYS 9 8.702 -13.475 -17.777 62 HB2 LYS 9 HB2 LYS 9 10.906 -14.217 -16.681 63 HB3 LYS 9 HB3 LYS 9 10.408 -15.872 -16.973 64 HG2 LYS 9 HG2 LYS 9 11.893 -15.354 -18.727 65 HG3 LYS 9 HG3 LYS 9 10.300 -15.311 -19.460 66 HD2 LYS 9 HD2 LYS 9 11.568 -13.471 -20.321 67 HD3 LYS 9 HD3 LYS 9 10.341 -12.777 -19.252 68 HE2 LYS 9 HE2 LYS 9 12.026 -12.568 -17.440 69 HE3 LYS 9 HE3 LYS 9 13.244 -13.329 -18.473 70 HZ1 LYS 9 HZ3 LYS 9 11.917 -10.740 -19.025 71 HZ2 LYS 9 HZ1 LYS 9 13.048 -11.447 -19.981 72 HZ3 LYS 9 HZ2 LYS 9 13.445 -10.935 -18.482 73 HA HYP 10 HA HYP 10 5.697 -16.578 -19.017 74 HG HYP 10 HG HYP 10 7.543 -14.947 -21.925 75 HB2 HYP 10 HB2 HYP 10 5.477 -16.130 -21.699 76 HB3 HYP 10 HB3 HYP 10 4.871 -14.974 -20.469 77 HD22 HYP 10 HD3 HYP 10 6.973 -13.263 -19.475 78 HD23 HYP 10 HD2 HYP 10 8.529 -13.860 -20.129 79 HD1 HYP 10 HOD HYP 10 5.616 -12.929 -21.317 80 H ASN 11 H ASN 11 8.996 -16.655 -20.025 81 HA ASN 11 HA ASN 11 9.160 -18.726 -21.842 82 HB2 ASN 11 HB2 ASN 11 11.067 -17.360 -21.155 83 HB3 ASN 11 HB3 ASN 11 10.995 -18.018 -19.517 84 HD21 ASN 11 1HD2 ASN 11 12.224 -19.866 -19.076 85 HD22 ASN 11 2HD2 ASN 11 12.979 -20.850 -20.307 86 H SER 12 H SER 12 8.604 -18.963 -18.315 87 HA SER 12 HA SER 12 9.155 -21.701 -18.049 88 HG SER 12 HG SER 12 9.121 -19.371 -15.233 89 HB2 SER 12 HB2 SER 12 7.220 -20.068 -16.367 90 HB3 SER 12 HB3 SER 12 8.246 -21.415 -15.845 91 H PHE 13 H PHE 13 6.513 -20.350 -19.743 92 HA PHE 13 HA PHE 13 4.522 -22.323 -19.399 93 HD1 PHE 13 HD2 PHE 13 2.043 -21.547 -20.485 94 HD2 PHE 13 HD1 PHE 13 4.858 -22.037 -23.721 95 HE1 PHE 13 HE2 PHE 13 0.272 -22.595 -21.875 96 HE2 PHE 13 HE1 PHE 13 3.085 -23.084 -25.102 97 HZ PHE 13 HZ PHE 13 0.789 -23.365 -24.184 98 HB2 PHE 13 HB2 PHE 13 4.246 -20.215 -20.641 99 HB3 PHE 13 HB3 PHE 13 5.448 -20.721 -21.818 100 H TRP 14 H TRP 14 7.689 -22.371 -21.010 101 HA TRP 14 HA TRP 14 6.986 -24.902 -22.412 102 HD1 TRP 14 HD1 TRP 14 10.644 -24.314 -24.717 103 HE1 TRP 14 HE1 TRP 14 10.297 -25.847 -26.729 104 HE3 TRP 14 HE3 TRP 14 5.529 -24.582 -24.635 105 HZ2 TRP 14 HZ2 TRP 14 8.061 -27.059 -28.140 106 HZ3 TRP 14 HZ3 TRP 14 4.319 -25.937 -26.320 107 HH2 TRP 14 HH2 TRP 14 5.571 -27.178 -28.074 108 HB2 TRP 14 HB2 TRP 14 7.502 -22.718 -23.678 109 HB3 TRP 14 HB3 TRP 14 9.165 -22.920 -23.139 110 H THR 15 H THR 15 8.870 -23.751 -19.879 111 HA THR 15 HA THR 15 10.653 -26.120 -19.902 112 HB THR 15 HB THR 15 11.633 -23.262 -19.485 113 HG1 THR 15 HG1 THR 15 12.613 -23.484 -21.486 114 HG21 THR 15 3HG2 THR 15 13.141 -25.914 -19.707 115 HG22 THR 15 1HG2 THR 15 12.929 -24.955 -18.228 116 HG23 THR 15 2HG2 THR 15 13.886 -24.304 -19.563 Start of MODEL 14 1 HA ASP 1 HA ASP 1 0.930 0.369 -0.856 2 H1 ASP 1 H1 ASP 1 3.777 0.010 -1.444 3 H2 ASP 1 H2 ASP 1 2.932 -0.700 -0.239 4 H3 ASP 1 H3 ASP 1 3.192 0.932 -0.209 5 HB2 ASP 1 HB2 ASP 1 2.665 1.776 -2.921 6 HB3 ASP 1 HB3 ASP 1 0.900 1.741 -2.973 7 H TRP 2 H TRP 2 -0.447 -0.366 -2.676 8 HA TRP 2 HA TRP 2 0.440 -2.969 -3.628 9 HD1 TRP 2 HD1 TRP 2 -3.171 -1.110 -1.661 10 HE1 TRP 2 HE1 TRP 2 -3.448 -2.449 0.493 11 HE3 TRP 2 HE3 TRP 2 -0.483 -5.275 -2.961 12 HZ2 TRP 2 HZ2 TRP 2 -2.594 -5.025 1.543 13 HZ3 TRP 2 HZ3 TRP 2 -0.230 -7.150 -1.362 14 HH2 TRP 2 HH2 TRP 2 -1.283 -7.032 0.892 15 HB2 TRP 2 HB2 TRP 2 -2.188 -1.485 -3.992 16 HB3 TRP 2 HB3 TRP 2 -1.879 -3.164 -4.412 17 H GLU 3 H GLU 3 2.235 -1.869 -4.882 18 HA GLU 3 HA GLU 3 1.651 -0.681 -7.432 19 HB2 GLU 3 HB2 GLU 3 4.029 -1.033 -7.818 20 HB3 GLU 3 HB3 GLU 3 3.720 -0.279 -6.280 21 HG2 GLU 3 HG2 GLU 3 4.098 -2.481 -5.136 22 HG3 GLU 3 HG3 GLU 3 4.414 -3.220 -6.706 23 H TYR 4 H TYR 4 2.896 -1.902 -9.319 24 HA TYR 4 HA TYR 4 1.103 -3.985 -10.118 25 HD1 TYR 4 HD2 TYR 4 0.305 -4.183 -12.508 26 HD2 TYR 4 HD1 TYR 4 4.570 -4.771 -12.781 27 HE1 TYR 4 HE2 TYR 4 -0.047 -5.871 -14.288 28 HE2 TYR 4 HE1 TYR 4 4.233 -6.448 -14.566 29 HH TYR 4 HH TYR 4 2.687 -7.554 -15.915 30 HB2 TYR 4 HB2 TYR 4 2.134 -2.421 -11.706 31 HB3 TYR 4 HB3 TYR 4 3.729 -3.080 -11.356 32 H HIS 5 H HIS 5 1.241 -6.145 -10.009 33 HA HIS 5 HA HIS 5 2.952 -7.404 -8.192 34 HD1 HIS 5 HD1 HIS 5 1.002 -7.379 -11.993 35 HD2 HIS 5 HD2 HIS 5 1.309 -11.273 -10.374 36 HE1 HIS 5 HE1 HIS 5 0.443 -8.999 -13.884 37 HE2 HIS 5 HE2 HIS 5 0.623 -11.368 -12.898 38 HB2 HIS 5 HB2 HIS 5 1.879 -9.402 -8.722 39 HB3 HIS 5 HB3 HIS 5 0.657 -8.171 -8.925 40 H ALA 6 H ALA 6 4.399 -9.247 -8.570 41 HA ALA 6 HA ALA 6 6.417 -8.731 -10.629 42 HB1 ALA 6 HB3 ALA 6 7.135 -9.339 -8.365 43 HB2 ALA 6 HB1 ALA 6 6.241 -10.876 -8.465 44 HB3 ALA 6 HB2 ALA 6 7.626 -10.580 -9.534 45 H HIS 7 H HIS 7 4.970 -9.034 -12.409 46 HA HIS 7 HA HIS 7 3.650 -11.345 -13.162 47 HD1 HIS 7 HD1 HIS 7 2.001 -10.845 -16.221 48 HD2 HIS 7 HD2 HIS 7 6.200 -10.670 -16.665 49 HE1 HIS 7 HE1 HIS 7 2.536 -11.856 -18.514 50 HE2 HIS 7 HE2 HIS 7 5.090 -11.749 -18.780 51 HB2 HIS 7 HB2 HIS 7 3.328 -9.412 -14.391 52 HB3 HIS 7 HB3 HIS 7 5.053 -9.163 -14.706 53 HA PRO 8 HA PRO 8 6.941 -14.311 -13.430 54 HB2 PRO 8 HB2 PRO 8 5.737 -16.319 -14.763 55 HB3 PRO 8 HB3 PRO 8 5.289 -15.851 -13.097 56 HG2 PRO 8 HG2 PRO 8 3.947 -15.052 -15.707 57 HG3 PRO 8 HG3 PRO 8 3.170 -15.680 -14.214 58 HD2 PRO 8 HD2 PRO 8 3.319 -13.011 -14.750 59 HD3 PRO 8 HD3 PRO 8 3.495 -13.631 -13.077 60 H LYS 9 H LYS 9 8.375 -15.453 -14.871 61 HA LYS 9 HA LYS 9 8.906 -14.033 -17.347 62 HB2 LYS 9 HB2 LYS 9 10.643 -14.924 -15.692 63 HB3 LYS 9 HB3 LYS 9 10.203 -16.546 -16.208 64 HG2 LYS 9 HG2 LYS 9 12.167 -16.005 -17.387 65 HG3 LYS 9 HG3 LYS 9 10.882 -15.846 -18.585 66 HD2 LYS 9 HD2 LYS 9 10.890 -13.357 -18.208 67 HD3 LYS 9 HD3 LYS 9 12.195 -13.545 -17.042 68 HE2 LYS 9 HE2 LYS 9 12.361 -14.393 -19.976 69 HE3 LYS 9 HE3 LYS 9 12.885 -12.822 -19.367 70 HZ1 LYS 9 HZ3 LYS 9 14.042 -15.416 -18.541 71 HZ2 LYS 9 HZ1 LYS 9 14.500 -13.948 -17.971 72 HZ3 LYS 9 HZ2 LYS 9 14.732 -14.326 -19.541 73 HA HYP 10 HA HYP 10 6.265 -16.893 -19.576 74 HG HYP 10 HG HYP 10 8.830 -15.088 -21.779 75 HB2 HYP 10 HB2 HYP 10 6.743 -16.207 -22.168 76 HB3 HYP 10 HB3 HYP 10 5.881 -15.129 -21.025 77 HD22 HYP 10 HD3 HYP 10 7.718 -13.614 -19.387 78 HD23 HYP 10 HD2 HYP 10 9.367 -14.248 -19.683 79 HD1 HYP 10 HOD HYP 10 7.508 -13.598 -22.839 80 H ASN 11 H ASN 11 9.697 -17.051 -19.672 81 HA ASN 11 HA ASN 11 10.277 -18.922 -21.615 82 HB2 ASN 11 HB2 ASN 11 11.973 -17.715 -20.330 83 HB3 ASN 11 HB3 ASN 11 11.501 -18.563 -18.852 84 HD21 ASN 11 1HD2 ASN 11 12.576 -20.501 -18.376 85 HD22 ASN 11 2HD2 ASN 11 13.573 -21.369 -19.518 86 H SER 12 H SER 12 8.800 -19.495 -18.416 87 HA SER 12 HA SER 12 9.226 -22.265 -18.275 88 HG SER 12 HG SER 12 8.338 -20.232 -15.382 89 HB2 SER 12 HB2 SER 12 6.878 -20.712 -17.118 90 HB3 SER 12 HB3 SER 12 7.654 -22.162 -16.453 91 H PHE 13 H PHE 13 7.148 -20.631 -20.500 92 HA PHE 13 HA PHE 13 5.145 -22.580 -20.893 93 HD1 PHE 13 HD1 PHE 13 3.023 -21.833 -22.174 94 HD2 PHE 13 HD2 PHE 13 6.212 -21.462 -25.054 95 HE1 PHE 13 HE1 PHE 13 1.496 -22.609 -23.971 96 HE2 PHE 13 HE2 PHE 13 4.684 -22.239 -26.847 97 HZ PHE 13 HZ PHE 13 2.323 -22.816 -26.309 98 HB2 PHE 13 HB2 PHE 13 5.180 -20.303 -21.863 99 HB3 PHE 13 HB3 PHE 13 6.576 -20.735 -22.842 100 H TRP 14 H TRP 14 8.593 -22.619 -21.553 101 HA TRP 14 HA TRP 14 8.357 -25.018 -23.303 102 HD1 TRP 14 HD1 TRP 14 8.502 -24.306 -25.865 103 HE1 TRP 14 HE1 TRP 14 7.920 -22.322 -27.357 104 HE3 TRP 14 HE3 TRP 14 10.801 -20.596 -23.188 105 HZ2 TRP 14 HZ2 TRP 14 8.325 -19.446 -27.352 106 HZ3 TRP 14 HZ3 TRP 14 10.678 -18.240 -23.951 107 HH2 TRP 14 HH2 TRP 14 9.437 -17.653 -26.023 108 HB2 TRP 14 HB2 TRP 14 10.674 -23.099 -22.876 109 HB3 TRP 14 HB3 TRP 14 10.660 -24.466 -23.978 110 H THR 15 H THR 15 8.262 -24.798 -20.162 111 HA THR 15 HA THR 15 10.619 -26.151 -19.248 112 HB THR 15 HB THR 15 8.914 -24.802 -17.913 113 HG1 THR 15 HG1 THR 15 9.440 -25.902 -16.079 114 HG21 THR 15 3HG2 THR 15 7.064 -25.936 -16.853 115 HG22 THR 15 1HG2 THR 15 7.445 -27.462 -17.679 116 HG23 THR 15 2HG2 THR 15 6.854 -26.068 -18.604 Start of MODEL 15 1 HA ASP 1 HA ASP 1 -0.769 0.031 -0.636 2 H1 ASP 1 H1 ASP 1 2.150 0.179 -0.431 3 H2 ASP 1 H2 ASP 1 1.143 -0.659 0.546 4 H3 ASP 1 H3 ASP 1 1.107 0.992 0.553 5 HB2 ASP 1 HB2 ASP 1 1.193 1.710 -2.246 6 HB3 ASP 1 HB3 ASP 1 -0.462 1.360 -2.757 7 H TRP 2 H TRP 2 -1.489 -1.033 -2.631 8 HA TRP 2 HA TRP 2 0.179 -3.339 -3.300 9 HD1 TRP 2 HD1 TRP 2 -2.680 -3.629 -6.607 10 HE1 TRP 2 HE1 TRP 2 -2.373 -5.988 -7.527 11 HE3 TRP 2 HE3 TRP 2 -0.721 -5.858 -2.432 12 HZ2 TRP 2 HZ2 TRP 2 -1.369 -8.550 -6.572 13 HZ3 TRP 2 HZ3 TRP 2 -0.094 -8.256 -2.470 14 HH2 TRP 2 HH2 TRP 2 -0.415 -9.607 -4.537 15 HB2 TRP 2 HB2 TRP 2 -2.245 -3.548 -2.907 16 HB3 TRP 2 HB3 TRP 2 -2.573 -2.503 -4.284 17 H GLU 3 H GLU 3 1.970 -2.301 -4.276 18 HA GLU 3 HA GLU 3 1.781 -0.810 -6.717 19 HB2 GLU 3 HB2 GLU 3 4.186 -1.202 -6.811 20 HB3 GLU 3 HB3 GLU 3 3.670 -0.608 -5.258 21 HG2 GLU 3 HG2 GLU 3 3.838 -2.932 -4.325 22 HG3 GLU 3 HG3 GLU 3 4.367 -3.508 -5.908 23 H TYR 4 H TYR 4 3.194 -1.784 -8.577 24 HA TYR 4 HA TYR 4 1.555 -3.810 -9.799 25 HD1 TYR 4 HD2 TYR 4 1.000 -3.582 -12.374 26 HD2 TYR 4 HD1 TYR 4 5.238 -4.325 -12.061 27 HE1 TYR 4 HE2 TYR 4 0.874 -5.081 -14.340 28 HE2 TYR 4 HE1 TYR 4 5.124 -5.832 -14.022 29 HH TYR 4 HH TYR 4 2.060 -6.459 -15.805 30 HB2 TYR 4 HB2 TYR 4 2.638 -2.025 -11.092 31 HB3 TYR 4 HB3 TYR 4 4.228 -2.658 -10.678 32 H HIS 5 H HIS 5 1.705 -5.959 -9.671 33 HA HIS 5 HA HIS 5 3.482 -7.318 -7.996 34 HD1 HIS 5 HD1 HIS 5 2.702 -7.336 -11.940 35 HD2 HIS 5 HD2 HIS 5 -0.223 -9.837 -10.190 36 HE1 HIS 5 HE1 HIS 5 1.093 -8.019 -13.822 37 HE2 HIS 5 HE2 HIS 5 -0.672 -9.551 -12.754 38 HB2 HIS 5 HB2 HIS 5 2.474 -9.337 -8.928 39 HB3 HIS 5 HB3 HIS 5 1.279 -8.106 -8.544 40 H ALA 6 H ALA 6 5.096 -8.929 -8.478 41 HA ALA 6 HA ALA 6 6.903 -8.268 -10.694 42 HB1 ALA 6 HB3 ALA 6 7.859 -8.793 -8.499 43 HB2 ALA 6 HB1 ALA 6 7.076 -10.393 -8.509 44 HB3 ALA 6 HB2 ALA 6 8.337 -10.010 -9.698 45 H HIS 7 H HIS 7 5.425 -8.702 -12.369 46 HA HIS 7 HA HIS 7 4.075 -11.028 -12.954 47 HD1 HIS 7 HD1 HIS 7 2.237 -10.739 -15.867 48 HD2 HIS 7 HD2 HIS 7 6.370 -10.408 -16.687 49 HE1 HIS 7 HE1 HIS 7 2.611 -11.801 -18.170 50 HE2 HIS 7 HE2 HIS 7 5.125 -11.598 -18.667 51 HB2 HIS 7 HB2 HIS 7 3.667 -9.148 -14.239 52 HB3 HIS 7 HB3 HIS 7 5.366 -8.912 -14.675 53 HA PRO 8 HA PRO 8 7.329 -14.032 -13.367 54 HB2 PRO 8 HB2 PRO 8 6.006 -16.079 -14.513 55 HB3 PRO 8 HB3 PRO 8 5.707 -15.548 -12.832 56 HG2 PRO 8 HG2 PRO 8 4.143 -14.836 -15.342 57 HG3 PRO 8 HG3 PRO 8 3.499 -15.404 -13.765 58 HD2 PRO 8 HD2 PRO 8 3.608 -12.758 -14.409 59 HD3 PRO 8 HD3 PRO 8 3.928 -13.319 -12.736 60 H LYS 9 H LYS 9 8.616 -15.248 -14.899 61 HA LYS 9 HA LYS 9 8.943 -13.888 -17.442 62 HB2 LYS 9 HB2 LYS 9 10.810 -14.768 -15.931 63 HB3 LYS 9 HB3 LYS 9 10.309 -16.390 -16.368 64 HG2 LYS 9 HG2 LYS 9 12.155 -15.901 -17.763 65 HG3 LYS 9 HG3 LYS 9 10.746 -15.785 -18.804 66 HD2 LYS 9 HD2 LYS 9 12.257 -13.993 -19.335 67 HD3 LYS 9 HD3 LYS 9 10.832 -13.272 -18.578 68 HE2 LYS 9 HE2 LYS 9 12.050 -13.114 -16.418 69 HE3 LYS 9 HE3 LYS 9 13.459 -13.896 -17.149 70 HZ1 LYS 9 HZ3 LYS 9 13.659 -12.002 -18.638 71 HZ2 LYS 9 HZ1 LYS 9 13.707 -11.508 -17.083 72 HZ3 LYS 9 HZ2 LYS 9 12.352 -11.275 -17.965 73 HA HYP 10 HA HYP 10 6.054 -16.786 -19.305 74 HG HYP 10 HG HYP 10 8.234 -14.854 -21.816 75 HB2 HYP 10 HB2 HYP 10 6.172 -16.066 -21.932 76 HB3 HYP 10 HB3 HYP 10 5.421 -15.034 -20.673 77 HD22 HYP 10 HD3 HYP 10 7.437 -13.463 -19.259 78 HD23 HYP 10 HD2 HYP 10 9.039 -14.054 -19.798 79 HD1 HYP 10 HOD HYP 10 6.720 -13.398 -22.637 80 H ASN 11 H ASN 11 9.459 -16.726 -20.059 81 HA ASN 11 HA ASN 11 9.710 -18.717 -21.972 82 HB2 ASN 11 HB2 ASN 11 11.559 -17.289 -21.214 83 HB3 ASN 11 HB3 ASN 11 11.529 -18.057 -19.619 84 HD21 ASN 11 1HD2 ASN 11 12.024 -18.802 -23.136 85 HD22 ASN 11 2HD2 ASN 11 13.118 -20.134 -22.854 86 H SER 12 H SER 12 9.049 -19.078 -18.482 87 HA SER 12 HA SER 12 9.738 -21.785 -18.242 88 HG SER 12 HG SER 12 9.378 -19.554 -15.375 89 HB2 SER 12 HB2 SER 12 7.601 -20.310 -16.659 90 HB3 SER 12 HB3 SER 12 8.658 -21.621 -16.104 91 H PHE 13 H PHE 13 7.117 -20.528 -20.053 92 HA PHE 13 HA PHE 13 5.203 -22.589 -19.855 93 HD1 PHE 13 HD1 PHE 13 2.747 -21.831 -20.946 94 HD2 PHE 13 HD2 PHE 13 5.610 -22.224 -24.148 95 HE1 PHE 13 HE1 PHE 13 1.014 -22.891 -22.373 96 HE2 PHE 13 HE2 PHE 13 3.878 -23.283 -25.569 97 HZ PHE 13 HZ PHE 13 1.574 -23.619 -24.687 98 HB2 PHE 13 HB2 PHE 13 4.919 -20.453 -21.066 99 HB3 PHE 13 HB3 PHE 13 6.158 -20.926 -22.221 100 H TRP 14 H TRP 14 8.455 -22.520 -21.253 101 HA TRP 14 HA TRP 14 7.985 -24.968 -22.829 102 HD1 TRP 14 HD1 TRP 14 9.839 -20.850 -23.504 103 HE1 TRP 14 HE1 TRP 14 8.460 -19.852 -25.407 104 HE3 TRP 14 HE3 TRP 14 7.785 -25.166 -25.344 105 HZ2 TRP 14 HZ2 TRP 14 6.663 -20.807 -27.477 106 HZ3 TRP 14 HZ3 TRP 14 6.236 -25.090 -27.276 107 HH2 TRP 14 HH2 TRP 14 5.669 -22.921 -28.350 108 HB2 TRP 14 HB2 TRP 14 10.428 -23.171 -22.620 109 HB3 TRP 14 HB3 TRP 14 10.190 -24.470 -23.779 110 H THR 15 H THR 15 8.757 -24.424 -19.659 111 HA THR 15 HA THR 15 10.937 -26.328 -19.325 112 HB THR 15 HB THR 15 8.992 -25.180 -17.282 113 HG1 THR 15 HG1 THR 15 11.563 -24.241 -18.095 114 HG21 THR 15 3HG2 THR 15 11.768 -26.402 -16.934 115 HG22 THR 15 1HG2 THR 15 10.228 -27.099 -16.390 116 HG23 THR 15 2HG2 THR 15 10.819 -25.602 -15.658 Start of MODEL 16 1 HA ASP 1 HA ASP 1 -0.265 0.837 -1.090 2 H1 ASP 1 H1 ASP 1 2.597 0.279 -0.804 3 H2 ASP 1 H2 ASP 1 1.394 -0.268 0.157 4 H3 ASP 1 H3 ASP 1 1.758 1.343 0.135 5 HB2 ASP 1 HB2 ASP 1 2.084 1.953 -2.669 6 HB3 ASP 1 HB3 ASP 1 0.408 2.001 -3.226 7 H TRP 2 H TRP 2 -1.137 -0.010 -3.145 8 HA TRP 2 HA TRP 2 -0.206 -2.728 -3.607 9 HD1 TRP 2 HD1 TRP 2 -4.104 -0.495 -2.954 10 HE1 TRP 2 HE1 TRP 2 -5.071 -1.547 -0.841 11 HE3 TRP 2 HE3 TRP 2 -1.429 -4.867 -2.946 12 HZ2 TRP 2 HZ2 TRP 2 -4.720 -3.996 0.690 13 HZ3 TRP 2 HZ3 TRP 2 -1.766 -6.535 -1.145 14 HH2 TRP 2 HH2 TRP 2 -3.410 -6.107 0.675 15 HB2 TRP 2 HB2 TRP 2 -2.514 -1.170 -4.827 16 HB3 TRP 2 HB3 TRP 2 -2.231 -2.899 -4.977 17 H GLU 3 H GLU 3 1.939 -1.901 -4.411 18 HA GLU 3 HA GLU 3 2.192 -0.796 -7.028 19 HB2 GLU 3 HB2 GLU 3 4.525 -1.504 -6.795 20 HB3 GLU 3 HB3 GLU 3 3.939 -0.605 -5.424 21 HG2 GLU 3 HG2 GLU 3 3.699 -2.746 -4.135 22 HG3 GLU 3 HG3 GLU 3 4.280 -3.638 -5.544 23 H TYR 4 H TYR 4 3.545 -2.066 -8.645 24 HA TYR 4 HA TYR 4 1.786 -4.085 -9.719 25 HD1 TYR 4 HD1 TYR 4 1.193 -4.285 -12.070 26 HD2 TYR 4 HD2 TYR 4 5.489 -4.668 -12.194 27 HE1 TYR 4 HE1 TYR 4 0.991 -5.888 -13.948 28 HE2 TYR 4 HE2 TYR 4 5.300 -6.252 -14.084 29 HH TYR 4 HH TYR 4 3.861 -7.344 -15.556 30 HB2 TYR 4 HB2 TYR 4 2.973 -2.462 -11.138 31 HB3 TYR 4 HB3 TYR 4 4.521 -3.156 -10.667 32 H HIS 5 H HIS 5 1.906 -6.252 -9.624 33 HA HIS 5 HA HIS 5 3.617 -7.517 -7.731 34 HD1 HIS 5 HD1 HIS 5 0.505 -7.624 -11.009 35 HD2 HIS 5 HD2 HIS 5 2.562 -11.199 -10.085 36 HE1 HIS 5 HE1 HIS 5 0.133 -9.206 -12.978 37 HE2 HIS 5 HE2 HIS 5 1.343 -11.393 -12.397 38 HB2 HIS 5 HB2 HIS 5 2.416 -9.473 -8.153 39 HB3 HIS 5 HB3 HIS 5 1.252 -8.177 -8.301 40 H ALA 6 H ALA 6 4.940 -9.464 -8.215 41 HA ALA 6 HA ALA 6 6.892 -8.943 -10.334 42 HB1 ALA 6 HB3 ALA 6 7.675 -9.622 -8.114 43 HB2 ALA 6 HB1 ALA 6 6.748 -11.140 -8.221 44 HB3 ALA 6 HB2 ALA 6 8.100 -10.841 -9.331 45 H HIS 7 H HIS 7 5.398 -9.175 -12.078 46 HA HIS 7 HA HIS 7 4.037 -11.451 -12.867 47 HD1 HIS 7 HD1 HIS 7 2.365 -10.914 -15.883 48 HD2 HIS 7 HD2 HIS 7 6.542 -10.590 -16.427 49 HE1 HIS 7 HE1 HIS 7 2.862 -11.775 -18.245 50 HE2 HIS 7 HE2 HIS 7 5.400 -11.571 -18.581 51 HB2 HIS 7 HB2 HIS 7 3.707 -9.500 -14.041 52 HB3 HIS 7 HB3 HIS 7 5.428 -9.239 -14.367 53 HA PRO 8 HA PRO 8 7.327 -14.443 -13.309 54 HB2 PRO 8 HB2 PRO 8 6.040 -16.415 -14.613 55 HB3 PRO 8 HB3 PRO 8 5.676 -15.982 -12.917 56 HG2 PRO 8 HG2 PRO 8 4.212 -15.124 -15.442 57 HG3 PRO 8 HG3 PRO 8 3.505 -15.777 -13.926 58 HD2 PRO 8 HD2 PRO 8 3.649 -13.095 -14.427 59 HD3 PRO 8 HD3 PRO 8 3.878 -13.750 -12.772 60 H LYS 9 H LYS 9 8.623 -15.605 -14.931 61 HA LYS 9 HA LYS 9 9.023 -14.007 -17.319 62 HB2 LYS 9 HB2 LYS 9 10.873 -15.014 -15.936 63 HB3 LYS 9 HB3 LYS 9 10.344 -16.610 -16.454 64 HG2 LYS 9 HG2 LYS 9 12.186 -16.052 -17.827 65 HG3 LYS 9 HG3 LYS 9 10.773 -15.854 -18.864 66 HD2 LYS 9 HD2 LYS 9 10.867 -13.377 -18.486 67 HD3 LYS 9 HD3 LYS 9 12.270 -13.613 -17.424 68 HE2 LYS 9 HE2 LYS 9 13.522 -14.632 -19.321 69 HE3 LYS 9 HE3 LYS 9 12.128 -14.374 -20.381 70 HZ1 LYS 9 HZ3 LYS 9 12.393 -11.989 -20.029 71 HZ2 LYS 9 HZ1 LYS 9 13.768 -12.633 -20.629 72 HZ3 LYS 9 HZ2 LYS 9 13.683 -12.236 -19.049 73 HA HYP 10 HA HYP 10 5.925 -16.568 -19.275 74 HG HYP 10 HG HYP 10 7.749 -14.083 -21.659 75 HB2 HYP 10 HB2 HYP 10 5.810 -15.440 -21.781 76 HB3 HYP 10 HB3 HYP 10 5.110 -14.705 -20.306 77 HD22 HYP 10 HD3 HYP 10 7.344 -13.306 -18.792 78 HD23 HYP 10 HD2 HYP 10 8.838 -13.764 -19.659 79 HD1 HYP 10 HOD HYP 10 6.097 -12.581 -21.884 80 H ASN 11 H ASN 11 9.225 -16.419 -20.386 81 HA ASN 11 HA ASN 11 9.258 -18.308 -22.433 82 HB2 ASN 11 HB2 ASN 11 11.207 -16.969 -21.744 83 HB3 ASN 11 HB3 ASN 11 11.276 -17.831 -20.203 84 HD21 ASN 11 1HD2 ASN 11 12.610 -19.654 -20.118 85 HD22 ASN 11 2HD2 ASN 11 13.211 -20.494 -21.526 86 H SER 12 H SER 12 8.687 -18.799 -18.966 87 HA SER 12 HA SER 12 9.409 -21.542 -18.896 88 HG SER 12 HG SER 12 8.719 -21.390 -15.486 89 HB2 SER 12 HB2 SER 12 9.055 -19.720 -17.010 90 HB3 SER 12 HB3 SER 12 7.383 -20.300 -17.020 91 H PHE 13 H PHE 13 6.703 -20.074 -20.426 92 HA PHE 13 HA PHE 13 4.763 -22.115 -20.284 93 HD1 PHE 13 HD1 PHE 13 2.260 -21.237 -21.151 94 HD2 PHE 13 HD2 PHE 13 4.914 -21.369 -24.552 95 HE1 PHE 13 HE1 PHE 13 0.423 -22.139 -22.556 96 HE2 PHE 13 HE2 PHE 13 3.075 -22.269 -25.950 97 HZ PHE 13 HZ PHE 13 0.828 -22.666 -24.955 98 HB2 PHE 13 HB2 PHE 13 4.442 -19.879 -21.283 99 HB3 PHE 13 HB3 PHE 13 5.599 -20.262 -22.551 100 H TRP 14 H TRP 14 7.928 -21.998 -21.860 101 HA TRP 14 HA TRP 14 7.275 -24.197 -23.694 102 HD1 TRP 14 HD1 TRP 14 7.670 -23.465 -26.420 103 HE1 TRP 14 HE1 TRP 14 8.965 -24.778 -28.183 104 HE3 TRP 14 HE3 TRP 14 12.020 -24.221 -23.815 105 HZ2 TRP 14 HZ2 TRP 14 11.579 -26.012 -28.443 106 HZ3 TRP 14 HZ3 TRP 14 13.895 -25.468 -24.850 107 HH2 TRP 14 HH2 TRP 14 13.686 -26.368 -27.159 108 HB2 TRP 14 HB2 TRP 14 8.594 -22.046 -24.255 109 HB3 TRP 14 HB3 TRP 14 9.928 -22.766 -23.368 110 H THR 15 H THR 15 8.236 -24.063 -20.510 111 HA THR 15 HA THR 15 10.290 -26.091 -20.445 112 HB THR 15 HB THR 15 8.387 -25.180 -18.247 113 HG1 THR 15 HG1 THR 15 9.920 -23.659 -17.773 114 HG21 THR 15 3HG2 THR 15 11.153 -26.478 -18.115 115 HG22 THR 15 1HG2 THR 15 9.614 -27.240 -17.660 116 HG23 THR 15 2HG2 THR 15 10.224 -25.871 -16.723 Start of MODEL 17 1 HA ASP 1 HA ASP 1 0.291 -0.257 -0.436 2 H1 ASP 1 H1 ASP 1 3.180 -0.714 -0.198 3 H2 ASP 1 H2 ASP 1 2.010 -1.574 0.548 4 H3 ASP 1 H3 ASP 1 2.241 0.002 0.950 5 HB2 ASP 1 HB2 ASP 1 1.497 1.863 -0.574 6 HB3 ASP 1 HB3 ASP 1 2.608 1.188 -1.776 7 H TRP 2 H TRP 2 -0.695 -1.193 -2.232 8 HA TRP 2 HA TRP 2 0.724 -3.434 -3.441 9 HD1 TRP 2 HD1 TRP 2 -0.604 -5.751 -2.601 10 HE1 TRP 2 HE1 TRP 2 -1.669 -6.426 -0.383 11 HE3 TRP 2 HE3 TRP 2 -3.508 -1.600 -1.815 12 HZ2 TRP 2 HZ2 TRP 2 -3.564 -5.302 1.515 13 HZ3 TRP 2 HZ3 TRP 2 -4.931 -1.435 0.206 14 HH2 TRP 2 HH2 TRP 2 -4.965 -3.283 1.875 15 HB2 TRP 2 HB2 TRP 2 -2.109 -2.399 -3.809 16 HB3 TRP 2 HB3 TRP 2 -1.467 -3.889 -4.482 17 H GLU 3 H GLU 3 2.384 -2.131 -4.499 18 HA GLU 3 HA GLU 3 1.810 -0.615 -6.866 19 HB2 GLU 3 HB2 GLU 3 4.202 -0.888 -7.269 20 HB3 GLU 3 HB3 GLU 3 3.863 -0.349 -5.648 21 HG2 GLU 3 HG2 GLU 3 4.257 -2.671 -4.796 22 HG3 GLU 3 HG3 GLU 3 4.589 -3.205 -6.445 23 H TYR 4 H TYR 4 3.109 -1.556 -8.892 24 HA TYR 4 HA TYR 4 1.382 -3.559 -9.999 25 HD1 TYR 4 HD1 TYR 4 0.654 -3.130 -12.558 26 HD2 TYR 4 HD2 TYR 4 4.806 -4.296 -12.474 27 HE1 TYR 4 HE1 TYR 4 0.271 -4.600 -14.511 28 HE2 TYR 4 HE2 TYR 4 4.437 -5.773 -14.426 29 HH TYR 4 HH TYR 4 1.225 -6.092 -16.026 30 HB2 TYR 4 HB2 TYR 4 2.459 -1.777 -11.335 31 HB3 TYR 4 HB3 TYR 4 4.035 -2.511 -11.055 32 H HIS 5 H HIS 5 1.567 -5.732 -10.112 33 HA HIS 5 HA HIS 5 3.254 -7.086 -8.334 34 HD1 HIS 5 HD1 HIS 5 0.769 -10.544 -10.769 35 HD2 HIS 5 HD2 HIS 5 2.027 -6.783 -12.225 36 HE1 HIS 5 HE1 HIS 5 0.303 -10.535 -13.289 37 HE2 HIS 5 HE2 HIS 5 1.065 -8.238 -14.161 38 HB2 HIS 5 HB2 HIS 5 2.252 -9.079 -9.081 39 HB3 HIS 5 HB3 HIS 5 1.013 -7.844 -9.078 40 H ALA 6 H ALA 6 4.784 -8.812 -8.761 41 HA ALA 6 HA ALA 6 6.740 -8.182 -10.879 42 HB1 ALA 6 HB3 ALA 6 8.104 -9.914 -9.768 43 HB2 ALA 6 HB1 ALA 6 7.600 -8.649 -8.630 44 HB3 ALA 6 HB2 ALA 6 6.790 -10.235 -8.618 45 H HIS 7 H HIS 7 5.351 -8.673 -12.637 46 HA HIS 7 HA HIS 7 4.066 -11.047 -13.214 47 HD1 HIS 7 HD1 HIS 7 2.522 -11.098 -16.203 48 HD2 HIS 7 HD2 HIS 7 6.666 -10.581 -16.842 49 HE1 HIS 7 HE1 HIS 7 3.081 -12.303 -18.396 50 HE2 HIS 7 HE2 HIS 7 5.596 -12.004 -18.788 51 HB2 HIS 7 HB2 HIS 7 3.787 -9.264 -14.654 52 HB3 HIS 7 HB3 HIS 7 5.520 -9.052 -14.950 53 HA PRO 8 HA PRO 8 7.455 -13.993 -13.111 54 HB2 PRO 8 HB2 PRO 8 6.249 -16.142 -14.204 55 HB3 PRO 8 HB3 PRO 8 5.855 -15.535 -12.571 56 HG2 PRO 8 HG2 PRO 8 4.390 -15.023 -15.188 57 HG3 PRO 8 HG3 PRO 8 3.686 -15.506 -13.608 58 HD2 PRO 8 HD2 PRO 8 3.762 -12.899 -14.438 59 HD3 PRO 8 HD3 PRO 8 3.984 -13.340 -12.713 60 H LYS 9 H LYS 9 8.849 -15.246 -14.561 61 HA LYS 9 HA LYS 9 9.193 -14.009 -17.161 62 HB2 LYS 9 HB2 LYS 9 11.077 -14.856 -15.692 63 HB3 LYS 9 HB3 LYS 9 10.504 -16.488 -15.991 64 HG2 LYS 9 HG2 LYS 9 12.077 -16.432 -17.622 65 HG3 LYS 9 HG3 LYS 9 10.790 -15.712 -18.577 66 HD2 LYS 9 HD2 LYS 9 13.025 -14.251 -17.099 67 HD3 LYS 9 HD3 LYS 9 12.916 -14.520 -18.842 68 HE2 LYS 9 HE2 LYS 9 10.852 -13.116 -18.924 69 HE3 LYS 9 HE3 LYS 9 11.004 -12.816 -17.181 70 HZ1 LYS 9 HZ3 LYS 9 13.125 -11.744 -17.617 71 HZ2 LYS 9 HZ1 LYS 9 11.937 -11.017 -18.470 72 HZ3 LYS 9 HZ2 LYS 9 12.985 -12.016 -19.226 73 HA HYP 10 HA HYP 10 6.100 -16.901 -18.652 74 HG HYP 10 HG HYP 10 7.406 -14.305 -21.395 75 HB2 HYP 10 HB2 HYP 10 5.771 -15.958 -21.232 76 HB3 HYP 10 HB3 HYP 10 5.068 -15.229 -19.763 77 HD22 HYP 10 HD3 HYP 10 7.687 -13.490 -18.601 78 HD23 HYP 10 HD2 HYP 10 8.897 -14.209 -19.698 79 HD1 HYP 10 HOD HYP 10 5.639 -12.974 -21.194 80 H ASN 11 H ASN 11 9.320 -16.912 -19.635 81 HA ASN 11 HA ASN 11 9.446 -18.564 -21.854 82 HB2 ASN 11 HB2 ASN 11 11.360 -17.367 -20.881 83 HB3 ASN 11 HB3 ASN 11 11.297 -18.389 -19.442 84 HD21 ASN 11 1HD2 ASN 11 12.631 -20.209 -19.455 85 HD22 ASN 11 2HD2 ASN 11 13.317 -20.917 -20.897 86 H SER 12 H SER 12 8.550 -19.478 -18.542 87 HA SER 12 HA SER 12 9.238 -22.222 -18.682 88 HG SER 12 HG SER 12 6.292 -20.475 -17.044 89 HB2 SER 12 HB2 SER 12 7.537 -22.287 -16.727 90 HB3 SER 12 HB3 SER 12 8.971 -21.267 -16.560 91 H PHE 13 H PHE 13 6.735 -20.544 -20.357 92 HA PHE 13 HA PHE 13 4.783 -22.532 -20.701 93 HD1 PHE 13 HD2 PHE 13 2.438 -21.485 -21.823 94 HD2 PHE 13 HD1 PHE 13 5.548 -21.408 -24.815 95 HE1 PHE 13 HE2 PHE 13 0.801 -22.193 -23.549 96 HE2 PHE 13 HE1 PHE 13 3.907 -22.115 -26.535 97 HZ PHE 13 HZ PHE 13 1.531 -22.509 -25.907 98 HB2 PHE 13 HB2 PHE 13 4.641 -20.208 -21.511 99 HB3 PHE 13 HB3 PHE 13 5.961 -20.495 -22.635 100 H TRP 14 H TRP 14 8.123 -22.376 -21.834 101 HA TRP 14 HA TRP 14 7.726 -24.801 -23.520 102 HD1 TRP 14 HD1 TRP 14 7.578 -24.790 -26.195 103 HE1 TRP 14 HE1 TRP 14 8.975 -26.008 -27.947 104 HE3 TRP 14 HE3 TRP 14 12.246 -23.353 -24.634 105 HZ2 TRP 14 HZ2 TRP 14 11.784 -26.328 -28.603 106 HZ3 TRP 14 HZ3 TRP 14 14.262 -24.130 -25.847 107 HH2 TRP 14 HH2 TRP 14 14.045 -25.617 -27.829 108 HB2 TRP 14 HB2 TRP 14 8.315 -22.556 -24.639 109 HB3 TRP 14 HB3 TRP 14 9.890 -22.708 -23.877 110 H THR 15 H THR 15 8.258 -24.654 -20.568 111 HA THR 15 HA THR 15 10.985 -25.426 -20.118 112 HB THR 15 HB THR 15 9.297 -24.549 -18.435 113 HG1 THR 15 HG1 THR 15 11.221 -25.280 -17.693 114 HG21 THR 15 3HG2 THR 15 8.398 -27.449 -18.220 115 HG22 THR 15 1HG2 THR 15 7.426 -26.137 -18.917 116 HG23 THR 15 2HG2 THR 15 7.890 -26.078 -17.211 Start of MODEL 18 1 HA ASP 1 HA ASP 1 -2.019 -1.595 -1.029 2 H1 ASP 1 H1 ASP 1 -0.721 -2.930 0.406 3 H2 ASP 1 H2 ASP 1 -0.449 -1.348 0.797 4 H3 ASP 1 H3 ASP 1 0.673 -2.208 -0.050 5 HB2 ASP 1 HB2 ASP 1 0.615 -0.194 -1.629 6 HB3 ASP 1 HB3 ASP 1 -0.841 -0.029 -2.615 7 H TRP 2 H TRP 2 -2.299 -2.108 -3.317 8 HA TRP 2 HA TRP 2 -0.922 -4.567 -4.097 9 HD1 TRP 2 HD1 TRP 2 -2.647 -6.739 -5.009 10 HE1 TRP 2 HE1 TRP 2 -2.682 -7.944 -7.254 11 HE3 TRP 2 HE3 TRP 2 -2.656 -2.653 -8.107 12 HZ2 TRP 2 HZ2 TRP 2 -2.723 -7.227 -10.075 13 HZ3 TRP 2 HZ3 TRP 2 -2.682 -2.950 -10.565 14 HH2 TRP 2 HH2 TRP 2 -2.718 -5.234 -11.557 15 HB2 TRP 2 HB2 TRP 2 -3.376 -4.206 -4.357 16 HB3 TRP 2 HB3 TRP 2 -3.055 -2.952 -5.544 17 H GLU 3 H GLU 3 1.231 -3.726 -4.263 18 HA GLU 3 HA GLU 3 1.930 -1.595 -6.014 19 HB2 GLU 3 HB2 GLU 3 4.221 -2.332 -5.526 20 HB3 GLU 3 HB3 GLU 3 3.248 -2.117 -4.097 21 HG2 GLU 3 HG2 GLU 3 2.986 -4.572 -3.870 22 HG3 GLU 3 HG3 GLU 3 3.840 -4.818 -5.394 23 H TYR 4 H TYR 4 3.665 -1.928 -7.617 24 HA TYR 4 HA TYR 4 2.791 -3.731 -9.763 25 HD1 TYR 4 HD2 TYR 4 2.297 -2.806 -12.069 26 HD2 TYR 4 HD1 TYR 4 6.551 -2.409 -11.469 27 HE1 TYR 4 HE2 TYR 4 2.685 -3.541 -14.399 28 HE2 TYR 4 HE1 TYR 4 6.953 -3.139 -13.803 29 HH TYR 4 HH TYR 4 4.267 -4.002 -16.043 30 HB2 TYR 4 HB2 TYR 4 3.380 -1.348 -10.186 31 HB3 TYR 4 HB3 TYR 4 5.048 -1.695 -9.746 32 H HIS 5 H HIS 5 3.262 -5.394 -8.076 33 HA HIS 5 HA HIS 5 5.742 -6.415 -7.372 34 HD1 HIS 5 HD1 HIS 5 1.368 -6.375 -7.786 35 HD2 HIS 5 HD2 HIS 5 3.304 -9.920 -9.063 36 HE1 HIS 5 HE1 HIS 5 -0.278 -7.607 -9.311 37 HE2 HIS 5 HE2 HIS 5 0.890 -9.763 -10.075 38 HB2 HIS 5 HB2 HIS 5 4.519 -8.543 -7.108 39 HB3 HIS 5 HB3 HIS 5 3.658 -7.168 -6.429 40 H ALA 6 H ALA 6 6.986 -8.157 -8.206 41 HA ALA 6 HA ALA 6 7.551 -7.827 -11.030 42 HB1 ALA 6 HB3 ALA 6 8.918 -9.514 -8.887 43 HB2 ALA 6 HB1 ALA 6 9.531 -9.203 -10.523 44 HB3 ALA 6 HB2 ALA 6 9.361 -7.860 -9.377 45 H HIS 7 H HIS 7 5.522 -8.701 -11.782 46 HA HIS 7 HA HIS 7 4.754 -11.378 -11.772 47 HD1 HIS 7 HD1 HIS 7 1.863 -11.821 -13.628 48 HD2 HIS 7 HD2 HIS 7 5.107 -10.671 -16.083 49 HE1 HIS 7 HE1 HIS 7 1.572 -13.059 -15.855 50 HE2 HIS 7 HE2 HIS 7 3.548 -12.358 -17.342 51 HB2 HIS 7 HB2 HIS 7 3.356 -9.791 -12.740 52 HB3 HIS 7 HB3 HIS 7 4.597 -9.186 -13.850 53 HA PRO 8 HA PRO 8 8.337 -13.352 -13.476 54 HB2 PRO 8 HB2 PRO 8 7.355 -15.779 -14.125 55 HB3 PRO 8 HB3 PRO 8 7.549 -15.221 -12.438 56 HG2 PRO 8 HG2 PRO 8 5.042 -15.191 -14.159 57 HG3 PRO 8 HG3 PRO 8 5.217 -15.787 -12.473 58 HD2 PRO 8 HD2 PRO 8 4.296 -13.283 -13.022 59 HD3 PRO 8 HD3 PRO 8 5.367 -13.581 -11.616 60 H LYS 9 H LYS 9 9.319 -14.223 -15.383 61 HA LYS 9 HA LYS 9 8.305 -13.136 -17.879 62 HB2 LYS 9 HB2 LYS 9 10.714 -13.201 -17.243 63 HB3 LYS 9 HB3 LYS 9 10.682 -14.968 -17.324 64 HG2 LYS 9 HG2 LYS 9 10.090 -14.839 -19.736 65 HG3 LYS 9 HG3 LYS 9 10.107 -13.076 -19.655 66 HD2 LYS 9 HD2 LYS 9 12.484 -14.907 -19.112 67 HD3 LYS 9 HD3 LYS 9 12.188 -14.081 -20.635 68 HE2 LYS 9 HE2 LYS 9 12.676 -12.686 -17.958 69 HE3 LYS 9 HE3 LYS 9 13.902 -12.974 -19.193 70 HZ1 LYS 9 HZ3 LYS 9 11.501 -11.287 -19.559 71 HZ2 LYS 9 HZ1 LYS 9 12.629 -11.590 -20.712 72 HZ3 LYS 9 HZ2 LYS 9 13.033 -10.759 -19.367 73 HA HYP 10 HA HYP 10 5.887 -16.799 -18.616 74 HG HYP 10 HG HYP 10 6.823 -14.939 -21.798 75 HB2 HYP 10 HB2 HYP 10 5.064 -16.453 -21.191 76 HB3 HYP 10 HB3 HYP 10 4.523 -15.390 -19.854 77 HD22 HYP 10 HD3 HYP 10 6.407 -13.321 -19.273 78 HD23 HYP 10 HD2 HYP 10 7.903 -13.625 -20.207 79 HD1 HYP 10 HOD HYP 10 4.708 -13.277 -20.841 80 H ASN 11 H ASN 11 8.928 -16.363 -20.118 81 HA ASN 11 HA ASN 11 9.068 -18.256 -22.113 82 HB2 ASN 11 HB2 ASN 11 10.859 -16.668 -21.605 83 HB3 ASN 11 HB3 ASN 11 11.172 -17.463 -20.058 84 HD21 ASN 11 1HD2 ASN 11 12.715 -19.124 -20.039 85 HD22 ASN 11 2HD2 ASN 11 13.339 -19.893 -21.478 86 H SER 12 H SER 12 9.160 -18.844 -18.585 87 HA SER 12 HA SER 12 10.125 -21.485 -18.670 88 HG SER 12 HG SER 12 11.077 -19.951 -16.664 89 HB2 SER 12 HB2 SER 12 8.242 -20.280 -16.604 90 HB3 SER 12 HB3 SER 12 9.481 -21.516 -16.337 91 H PHE 13 H PHE 13 7.016 -20.384 -19.716 92 HA PHE 13 HA PHE 13 5.411 -22.653 -19.275 93 HD1 PHE 13 HD2 PHE 13 2.682 -22.110 -19.766 94 HD2 PHE 13 HD1 PHE 13 4.816 -21.961 -23.515 95 HE1 PHE 13 HE2 PHE 13 0.789 -23.251 -20.895 96 HE2 PHE 13 HE1 PHE 13 2.922 -23.103 -24.636 97 HZ PHE 13 HZ PHE 13 0.904 -23.750 -23.331 98 HB2 PHE 13 HB2 PHE 13 4.640 -20.500 -20.197 99 HB3 PHE 13 HB3 PHE 13 5.628 -20.736 -21.632 100 H TRP 14 H TRP 14 8.216 -22.157 -21.359 101 HA TRP 14 HA TRP 14 7.594 -24.556 -22.979 102 HD1 TRP 14 HD1 TRP 14 11.119 -23.645 -25.414 103 HE1 TRP 14 HE1 TRP 14 10.578 -24.892 -27.574 104 HE3 TRP 14 HE3 TRP 14 6.032 -23.965 -24.893 105 HZ2 TRP 14 HZ2 TRP 14 8.216 -25.922 -28.921 106 HZ3 TRP 14 HZ3 TRP 14 4.664 -25.089 -26.626 107 HH2 TRP 14 HH2 TRP 14 5.743 -26.071 -28.641 108 HB2 TRP 14 HB2 TRP 14 8.162 -22.185 -23.899 109 HB3 TRP 14 HB3 TRP 14 9.824 -22.571 -23.474 110 H THR 15 H THR 15 8.863 -24.360 -20.072 111 HA THR 15 HA THR 15 11.499 -25.441 -20.342 112 HB THR 15 HB THR 15 10.429 -24.264 -18.344 113 HG1 THR 15 HG1 THR 15 12.429 -25.095 -18.106 114 HG21 THR 15 3HG2 THR 15 9.455 -27.052 -17.599 115 HG22 THR 15 1HG2 THR 15 8.402 -25.721 -18.119 116 HG23 THR 15 2HG2 THR 15 9.345 -25.567 -16.630 Start of MODEL 19 1 HA ASP 1 HA ASP 1 -0.379 -0.538 -0.564 2 H1 ASP 1 H1 ASP 1 1.468 -1.652 0.376 3 H2 ASP 1 H2 ASP 1 1.672 -0.030 0.617 4 H3 ASP 1 H3 ASP 1 2.536 -0.823 -0.541 5 HB2 ASP 1 HB2 ASP 1 1.732 1.071 -2.052 6 HB3 ASP 1 HB3 ASP 1 0.022 1.035 -2.495 7 H TRP 2 H TRP 2 -1.309 -1.131 -2.684 8 HA TRP 2 HA TRP 2 -0.130 -3.606 -3.663 9 HD1 TRP 2 HD1 TRP 2 -1.882 -5.566 -2.788 10 HE1 TRP 2 HE1 TRP 2 -3.340 -5.880 -0.720 11 HE3 TRP 2 HE3 TRP 2 -4.262 -1.024 -2.791 12 HZ2 TRP 2 HZ2 TRP 2 -5.319 -4.349 0.762 13 HZ3 TRP 2 HZ3 TRP 2 -5.926 -0.486 -1.037 14 HH2 TRP 2 HH2 TRP 2 -6.460 -2.144 0.742 15 HB2 TRP 2 HB2 TRP 2 -2.683 -2.153 -4.438 16 HB3 TRP 2 HB3 TRP 2 -2.228 -3.775 -4.934 17 H GLU 3 H GLU 3 1.847 -2.323 -4.418 18 HA GLU 3 HA GLU 3 1.739 -0.926 -6.919 19 HB2 GLU 3 HB2 GLU 3 4.164 -1.277 -6.880 20 HB3 GLU 3 HB3 GLU 3 3.552 -0.615 -5.387 21 HG2 GLU 3 HG2 GLU 3 3.757 -2.827 -4.289 22 HG3 GLU 3 HG3 GLU 3 4.266 -3.553 -5.818 23 H TYR 4 H TYR 4 3.243 -1.895 -8.682 24 HA TYR 4 HA TYR 4 1.724 -4.027 -9.884 25 HD1 TYR 4 HD2 TYR 4 1.141 -3.840 -12.406 26 HD2 TYR 4 HD1 TYR 4 5.410 -4.413 -12.168 27 HE1 TYR 4 HE2 TYR 4 1.036 -5.366 -14.350 28 HE2 TYR 4 HE1 TYR 4 5.318 -5.942 -14.115 29 HH TYR 4 HH TYR 4 2.237 -6.709 -15.818 30 HB2 TYR 4 HB2 TYR 4 2.755 -2.197 -11.185 31 HB3 TYR 4 HB3 TYR 4 4.359 -2.787 -10.764 32 H HIS 5 H HIS 5 1.983 -6.151 -9.688 33 HA HIS 5 HA HIS 5 3.857 -7.340 -7.951 34 HD1 HIS 5 HD1 HIS 5 1.227 -10.942 -10.002 35 HD2 HIS 5 HD2 HIS 5 2.289 -7.237 -11.742 36 HE1 HIS 5 HE1 HIS 5 0.467 -11.030 -12.446 37 HE2 HIS 5 HE2 HIS 5 1.088 -8.760 -13.481 38 HB2 HIS 5 HB2 HIS 5 2.863 -9.401 -8.539 39 HB3 HIS 5 HB3 HIS 5 1.590 -8.200 -8.463 40 H ALA 6 H ALA 6 5.368 -9.123 -8.502 41 HA ALA 6 HA ALA 6 7.165 -8.471 -10.727 42 HB1 ALA 6 HB3 ALA 6 7.265 -10.679 -8.622 43 HB2 ALA 6 HB1 ALA 6 8.527 -10.316 -9.817 44 HB3 ALA 6 HB2 ALA 6 8.127 -9.121 -8.568 45 H HIS 7 H HIS 7 5.572 -8.769 -12.368 46 HA HIS 7 HA HIS 7 4.194 -11.064 -13.037 47 HD1 HIS 7 HD1 HIS 7 2.258 -10.535 -15.890 48 HD2 HIS 7 HD2 HIS 7 6.388 -10.347 -16.770 49 HE1 HIS 7 HE1 HIS 7 2.549 -11.520 -18.237 50 HE2 HIS 7 HE2 HIS 7 5.060 -11.403 -18.770 51 HB2 HIS 7 HB2 HIS 7 3.772 -9.105 -14.206 52 HB3 HIS 7 HB3 HIS 7 5.460 -8.870 -14.683 53 HA PRO 8 HA PRO 8 7.424 -14.045 -13.653 54 HB2 PRO 8 HB2 PRO 8 6.094 -16.011 -14.933 55 HB3 PRO 8 HB3 PRO 8 5.801 -15.589 -13.220 56 HG2 PRO 8 HG2 PRO 8 4.234 -14.713 -15.674 57 HG3 PRO 8 HG3 PRO 8 3.592 -15.375 -14.132 58 HD2 PRO 8 HD2 PRO 8 3.709 -12.696 -14.613 59 HD3 PRO 8 HD3 PRO 8 4.037 -13.356 -12.979 60 H LYS 9 H LYS 9 8.729 -15.148 -15.231 61 HA LYS 9 HA LYS 9 9.103 -13.678 -17.697 62 HB2 LYS 9 HB2 LYS 9 10.963 -14.654 -16.358 63 HB3 LYS 9 HB3 LYS 9 10.351 -16.279 -16.726 64 HG2 LYS 9 HG2 LYS 9 10.735 -15.853 -19.150 65 HG3 LYS 9 HG3 LYS 9 11.282 -14.220 -18.774 66 HD2 LYS 9 HD2 LYS 9 13.174 -15.604 -19.233 67 HD3 LYS 9 HD3 LYS 9 13.229 -15.141 -17.539 68 HE2 LYS 9 HE2 LYS 9 11.983 -17.797 -18.359 69 HE3 LYS 9 HE3 LYS 9 13.740 -17.623 -18.347 70 HZ1 LYS 9 HZ3 LYS 9 12.917 -18.493 -16.272 71 HZ2 LYS 9 HZ1 LYS 9 12.012 -17.163 -15.999 72 HZ3 LYS 9 HZ2 LYS 9 13.648 -17.051 -16.027 73 HA HYP 10 HA HYP 10 6.035 -16.219 -19.760 74 HG HYP 10 HG HYP 10 8.464 -14.410 -22.095 75 HB2 HYP 10 HB2 HYP 10 6.314 -15.416 -22.359 76 HB3 HYP 10 HB3 HYP 10 5.595 -14.377 -21.088 77 HD22 HYP 10 HD3 HYP 10 7.638 -13.040 -19.526 78 HD23 HYP 10 HD2 HYP 10 9.232 -13.689 -20.021 79 HD1 HYP 10 HOD HYP 10 6.615 -12.321 -21.489 80 H ASN 11 H ASN 11 9.439 -16.234 -20.776 81 HA ASN 11 HA ASN 11 9.385 -18.323 -22.610 82 HB2 ASN 11 HB2 ASN 11 11.302 -16.827 -22.288 83 HB3 ASN 11 HB3 ASN 11 11.586 -17.498 -20.677 84 HD21 ASN 11 1HD2 ASN 11 11.381 -18.511 -24.161 85 HD22 ASN 11 2HD2 ASN 11 12.580 -19.774 -24.015 86 H SER 12 H SER 12 9.217 -18.501 -19.059 87 HA SER 12 HA SER 12 10.077 -21.163 -18.766 88 HG SER 12 HG SER 12 9.887 -18.795 -15.979 89 HB2 SER 12 HB2 SER 12 8.070 -19.672 -17.034 90 HB3 SER 12 HB3 SER 12 9.209 -20.931 -16.528 91 H PHE 13 H PHE 13 7.139 -20.048 -20.212 92 HA PHE 13 HA PHE 13 5.447 -22.254 -19.649 93 HD1 PHE 13 HD1 PHE 13 2.796 -21.601 -19.980 94 HD2 PHE 13 HD2 PHE 13 4.665 -21.718 -23.869 95 HE1 PHE 13 HE1 PHE 13 0.783 -22.710 -20.919 96 HE2 PHE 13 HE2 PHE 13 2.651 -22.825 -24.801 97 HZ PHE 13 HZ PHE 13 0.705 -23.322 -23.330 98 HB2 PHE 13 HB2 PHE 13 4.764 -20.078 -20.645 99 HB3 PHE 13 HB3 PHE 13 5.678 -20.459 -22.096 100 H TRP 14 H TRP 14 8.361 -21.944 -21.568 101 HA TRP 14 HA TRP 14 7.706 -24.262 -23.272 102 HD1 TRP 14 HD1 TRP 14 11.716 -23.927 -24.917 103 HE1 TRP 14 HE1 TRP 14 11.490 -25.077 -27.184 104 HE3 TRP 14 HE3 TRP 14 6.674 -23.343 -25.601 105 HZ2 TRP 14 HZ2 TRP 14 9.368 -25.684 -29.078 106 HZ3 TRP 14 HZ3 TRP 14 5.577 -24.218 -27.644 107 HH2 TRP 14 HH2 TRP 14 6.911 -25.389 -29.386 108 HB2 TRP 14 HB2 TRP 14 8.695 -22.005 -24.076 109 HB3 TRP 14 HB3 TRP 14 10.205 -22.543 -23.352 110 H THR 15 H THR 15 9.095 -23.774 -20.278 111 HA THR 15 HA THR 15 11.317 -25.638 -20.416 112 HB THR 15 HB THR 15 9.817 -24.573 -17.990 113 HG1 THR 15 HG1 THR 15 12.073 -23.484 -19.357 114 HG21 THR 15 3HG2 THR 15 12.666 -25.630 -18.286 115 HG22 THR 15 1HG2 THR 15 11.329 -26.419 -17.425 116 HG23 THR 15 2HG2 THR 15 11.980 -24.891 -16.819 Start of MODEL 20 1 HA ASP 1 HA ASP 1 -2.106 -2.035 -1.680 2 H1 ASP 1 H1 ASP 1 -0.600 -3.221 -0.318 3 H2 ASP 1 H2 ASP 1 -0.602 -1.644 0.175 4 H3 ASP 1 H3 ASP 1 0.651 -2.245 -0.711 5 HB2 ASP 1 HB2 ASP 1 0.253 -0.173 -2.160 6 HB3 ASP 1 HB3 ASP 1 -1.211 -0.193 -3.150 7 H TRP 2 H TRP 2 -2.277 -2.403 -4.016 8 HA TRP 2 HA TRP 2 -0.577 -4.604 -4.896 9 HD1 TRP 2 HD1 TRP 2 -2.069 -6.288 -4.066 10 HE1 TRP 2 HE1 TRP 2 -4.213 -7.171 -3.011 11 HE3 TRP 2 HE3 TRP 2 -5.429 -3.155 -6.343 12 HZ2 TRP 2 HZ2 TRP 2 -7.062 -6.603 -3.143 13 HZ3 TRP 2 HZ3 TRP 2 -7.851 -3.363 -5.865 14 HH2 TRP 2 HH2 TRP 2 -8.674 -5.085 -4.266 15 HB2 TRP 2 HB2 TRP 2 -2.894 -3.202 -6.271 16 HB3 TRP 2 HB3 TRP 2 -2.132 -4.697 -6.788 17 H GLU 3 H GLU 3 1.404 -3.299 -4.857 18 HA GLU 3 HA GLU 3 1.913 -1.252 -6.778 19 HB2 GLU 3 HB2 GLU 3 4.242 -1.616 -6.123 20 HB3 GLU 3 HB3 GLU 3 3.186 -1.450 -4.750 21 HG2 GLU 3 HG2 GLU 3 3.242 -3.916 -4.392 22 HG3 GLU 3 HG3 GLU 3 4.244 -4.105 -5.832 23 H TYR 4 H TYR 4 3.937 -1.652 -8.199 24 HA TYR 4 HA TYR 4 3.187 -3.571 -10.283 25 HD1 TYR 4 HD2 TYR 4 3.024 -2.818 -12.732 26 HD2 TYR 4 HD1 TYR 4 7.176 -2.469 -11.617 27 HE1 TYR 4 HE2 TYR 4 3.687 -3.723 -14.941 28 HE2 TYR 4 HE1 TYR 4 7.853 -3.367 -13.821 29 HH TYR 4 HH TYR 4 7.133 -4.181 -15.882 30 HB2 TYR 4 HB2 TYR 4 3.891 -1.264 -10.825 31 HB3 TYR 4 HB3 TYR 4 5.489 -1.587 -10.166 32 H HIS 5 H HIS 5 3.437 -5.350 -8.767 33 HA HIS 5 HA HIS 5 5.894 -6.284 -7.760 34 HD1 HIS 5 HD1 HIS 5 4.034 -10.166 -9.221 35 HD2 HIS 5 HD2 HIS 5 1.638 -6.687 -9.038 36 HE1 HIS 5 HE1 HIS 5 1.990 -10.600 -10.708 37 HE2 HIS 5 HE2 HIS 5 0.545 -8.480 -10.598 38 HB2 HIS 5 HB2 HIS 5 4.791 -8.374 -7.441 39 HB3 HIS 5 HB3 HIS 5 3.643 -7.094 -7.095 40 H ALA 6 H ALA 6 7.116 -8.185 -8.497 41 HA ALA 6 HA ALA 6 7.993 -7.868 -11.252 42 HB1 ALA 6 HB3 ALA 6 8.960 -9.718 -9.026 43 HB2 ALA 6 HB1 ALA 6 9.750 -9.468 -10.596 44 HB3 ALA 6 HB2 ALA 6 9.631 -8.123 -9.446 45 H HIS 7 H HIS 7 5.993 -8.500 -12.232 46 HA HIS 7 HA HIS 7 4.840 -11.024 -12.272 47 HD1 HIS 7 HD1 HIS 7 2.144 -11.128 -14.434 48 HD2 HIS 7 HD2 HIS 7 5.736 -10.448 -16.555 49 HE1 HIS 7 HE1 HIS 7 1.906 -12.336 -16.684 50 HE2 HIS 7 HE2 HIS 7 4.092 -11.918 -17.969 51 HB2 HIS 7 HB2 HIS 7 3.804 -9.288 -13.411 52 HB3 HIS 7 HB3 HIS 7 5.232 -8.898 -14.382 53 HA PRO 8 HA PRO 8 8.225 -13.588 -13.579 54 HB2 PRO 8 HB2 PRO 8 6.936 -15.856 -14.260 55 HB3 PRO 8 HB3 PRO 8 7.074 -15.279 -12.574 56 HG2 PRO 8 HG2 PRO 8 4.752 -14.928 -14.507 57 HG3 PRO 8 HG3 PRO 8 4.692 -15.480 -12.798 58 HD2 PRO 8 HD2 PRO 8 4.220 -12.886 -13.494 59 HD3 PRO 8 HD3 PRO 8 5.098 -13.293 -11.985 60 H LYS 9 H LYS 9 9.203 -14.673 -15.393 61 HA LYS 9 HA LYS 9 8.582 -13.440 -17.945 62 HB2 LYS 9 HB2 LYS 9 10.889 -13.882 -17.116 63 HB3 LYS 9 HB3 LYS 9 10.591 -15.623 -17.245 64 HG2 LYS 9 HG2 LYS 9 10.180 -15.341 -19.698 65 HG3 LYS 9 HG3 LYS 9 10.516 -13.614 -19.551 66 HD2 LYS 9 HD2 LYS 9 12.489 -15.859 -18.927 67 HD3 LYS 9 HD3 LYS 9 12.428 -14.934 -20.437 68 HE2 LYS 9 HE2 LYS 9 12.852 -12.830 -19.157 69 HE3 LYS 9 HE3 LYS 9 12.979 -13.774 -17.666 70 HZ1 LYS 9 HZ3 LYS 9 14.765 -14.042 -20.008 71 HZ2 LYS 9 HZ1 LYS 9 14.881 -14.918 -18.626 72 HZ3 LYS 9 HZ2 LYS 9 15.139 -13.306 -18.600 73 HA HYP 10 HA HYP 10 5.687 -16.726 -18.847 74 HG HYP 10 HG HYP 10 6.880 -14.756 -21.924 75 HB2 HYP 10 HB2 HYP 10 5.007 -16.170 -21.432 76 HB3 HYP 10 HB3 HYP 10 4.513 -15.141 -20.050 77 HD22 HYP 10 HD3 HYP 10 6.617 -13.303 -19.288 78 HD23 HYP 10 HD2 HYP 10 8.086 -13.725 -20.221 79 HD1 HYP 10 HOD HYP 10 5.047 -13.519 -22.362 80 H ASN 11 H ASN 11 8.710 -16.380 -20.577 81 HA ASN 11 HA ASN 11 8.621 -18.455 -22.407 82 HB2 ASN 11 HB2 ASN 11 10.445 -16.812 -22.260 83 HB3 ASN 11 HB3 ASN 11 10.959 -17.490 -20.711 84 HD21 ASN 11 1HD2 ASN 11 12.484 -19.167 -20.758 85 HD22 ASN 11 2HD2 ASN 11 12.928 -20.039 -22.205 86 H SER 12 H SER 12 9.084 -18.667 -18.869 87 HA SER 12 HA SER 12 10.123 -21.273 -18.779 88 HG SER 12 HG SER 12 10.427 -18.924 -16.019 89 HB2 SER 12 HB2 SER 12 8.421 -19.896 -16.665 90 HB3 SER 12 HB3 SER 12 9.715 -21.082 -16.412 91 H PHE 13 H PHE 13 6.871 -20.333 -19.556 92 HA PHE 13 HA PHE 13 5.420 -22.608 -18.738 93 HD1 PHE 13 HD1 PHE 13 2.679 -22.177 -18.787 94 HD2 PHE 13 HD2 PHE 13 4.110 -22.200 -22.859 95 HE1 PHE 13 HE1 PHE 13 0.666 -23.446 -19.493 96 HE2 PHE 13 HE2 PHE 13 2.096 -23.467 -23.557 97 HZ PHE 13 HZ PHE 13 0.370 -24.094 -21.877 98 HB2 PHE 13 HB2 PHE 13 4.460 -20.527 -19.668 99 HB3 PHE 13 HB3 PHE 13 5.214 -20.860 -21.221 100 H TRP 14 H TRP 14 7.941 -22.219 -21.156 101 HA TRP 14 HA TRP 14 7.124 -24.537 -22.730 102 HD1 TRP 14 HD1 TRP 14 10.543 -24.922 -24.809 103 HE1 TRP 14 HE1 TRP 14 9.800 -25.584 -27.159 104 HE3 TRP 14 HE3 TRP 14 6.047 -22.476 -24.933 105 HZ2 TRP 14 HZ2 TRP 14 7.520 -25.103 -28.902 106 HZ3 TRP 14 HZ3 TRP 14 4.611 -22.593 -26.950 107 HH2 TRP 14 HH2 TRP 14 5.336 -23.901 -28.937 108 HB2 TRP 14 HB2 TRP 14 8.270 -22.243 -23.447 109 HB3 TRP 14 HB3 TRP 14 9.753 -23.094 -23.055 110 H THR 15 H THR 15 8.517 -24.404 -19.756 111 HA THR 15 HA THR 15 9.862 -26.955 -20.010 112 HB THR 15 HB THR 15 11.574 -25.521 -20.856 113 HG1 THR 15 HG1 THR 15 13.215 -26.191 -19.576 114 HG21 THR 15 3HG2 THR 15 11.050 -23.348 -19.885 115 HG22 THR 15 1HG2 THR 15 12.731 -23.793 -19.588 116 HG23 THR 15 2HG2 THR 15 11.545 -23.913 -18.277
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