NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
645558 | 6r28 | 34380 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H2 PRO 1 HT1 PRO 1 -2.463 -1.831 -8.044 2 H3 PRO 1 HT2 PRO 1 -1.514 -0.935 -9.031 3 HA PRO 1 HA PRO 1 0.135 -2.039 -8.339 4 HB2 PRO 1 HB2 PRO 1 0.142 -1.331 -5.528 5 HB3 PRO 1 HB3 PRO 1 1.238 -0.803 -6.812 6 HG2 PRO 1 HG2 PRO 1 -0.581 0.845 -5.654 7 HG3 PRO 1 HG3 PRO 1 -0.032 1.021 -7.328 8 HD2 PRO 1 HD2 PRO 1 -2.549 -0.246 -6.283 9 HD3 PRO 1 HD3 PRO 1 -2.344 0.867 -7.648 10 H SER 2 H SER 2 0.988 -3.532 -6.389 11 HA SER 2 HA SER 2 -0.997 -5.595 -6.120 12 HB2 SER 2 HB2 SER 2 1.813 -5.470 -4.995 13 HB3 SER 2 HB3 SER 2 0.804 -6.911 -5.127 14 HG SER 2 HG SER 2 2.234 -6.823 -6.864 15 H ILE 3 H ILE 3 -2.590 -5.027 -4.703 16 HA ILE 3 HA ILE 3 -2.002 -3.792 -2.176 17 HB ILE 3 HB ILE 3 -4.576 -5.142 -2.980 18 HG12 ILE 3 HG12 ILE 3 -3.788 -2.240 -3.314 19 HG13 ILE 3 HG13 ILE 3 -3.889 -3.408 -4.628 20 HG21 ILE 3 HG21 ILE 3 -4.344 -4.679 -0.596 21 HG22 ILE 3 HG22 ILE 3 -5.585 -3.664 -1.327 22 HG23 ILE 3 HG23 ILE 3 -4.000 -2.989 -0.954 23 HD11 ILE 3 HD11 ILE 3 -6.168 -2.475 -2.901 24 HD12 ILE 3 HD12 ILE 3 -6.281 -3.676 -4.188 25 HD13 ILE 3 HD13 ILE 3 -5.853 -2.010 -4.573 26 H HCS 4 H HCS 4 -0.645 -5.109 -1.076 27 HCA HCS 4 HA HCS 4 -1.097 -7.891 -0.686 28 HB2 HCS 4 HB1 HCS 4 0.600 -6.051 1.006 29 HB3 HCS 4 HB2 HCS 4 0.741 -7.797 0.873 30 HG2 HCS 4 HG1 HCS 4 1.364 -7.537 -1.495 31 HG3 HCS 4 HG2 HCS 4 1.297 -5.793 -1.299 32 H HIS 5 H HIS 5 -1.361 -5.085 1.411 33 HA HIS 5 HA HIS 5 -3.793 -5.569 2.556 34 HB2 HIS 5 HB2 HIS 5 -3.226 -6.425 4.823 35 HB3 HIS 5 HB3 HIS 5 -2.962 -7.611 3.553 36 HD1 HIS 5 HD1 HIS 5 -1.312 -6.038 6.388 37 HD2 HIS 5 HD2 HIS 5 -0.160 -7.945 2.893 38 HE1 HIS 5 HE1 HIS 5 1.080 -6.714 6.748 39 HE2 HIS 5 HE2 HIS 5 1.666 -8.087 4.720 40 H VAL 6 H VAL 6 -3.407 -3.350 1.937 41 HA VAL 6 HA VAL 6 -1.718 -1.863 3.834 42 HB VAL 6 HB VAL 6 -2.181 -0.482 1.314 43 HG11 VAL 6 HG11 VAL 6 0.277 -0.193 1.443 44 HG12 VAL 6 HG12 VAL 6 0.288 -1.223 2.877 45 HG13 VAL 6 HG13 VAL 6 -0.570 0.321 2.902 46 HG21 VAL 6 HG21 VAL 6 -2.110 -2.701 0.352 47 HG22 VAL 6 HG22 VAL 6 -0.625 -3.060 1.232 48 HG23 VAL 6 HG23 VAL 6 -0.627 -1.826 -0.029 49 H HIS 7 H HIS 7 -2.314 0.568 3.729 50 HA HIS 7 HA HIS 7 -4.999 0.859 4.582 51 HB2 HIS 7 HB2 HIS 7 -3.211 2.177 5.549 52 HB3 HIS 7 HB3 HIS 7 -2.846 2.890 3.990 53 HD1 HIS 7 HD1 HIS 7 -5.404 3.015 6.743 54 HD2 HIS 7 HD2 HIS 7 -4.303 5.096 3.323 55 HE1 HIS 7 HE1 HIS 7 -6.698 5.165 6.823 56 HE2 HIS 7 HE2 HIS 7 -5.872 6.485 4.848 57 H ARG 8 H ARG 8 -3.368 2.595 1.875 58 HA ARG 8 HA ARG 8 -5.914 3.179 0.679 59 HB2 ARG 8 HB2 ARG 8 -3.224 3.521 -0.632 60 HB3 ARG 8 HB3 ARG 8 -4.703 4.383 -0.986 61 HG2 ARG 8 HG2 ARG 8 -4.519 5.216 1.438 62 HG3 ARG 8 HG3 ARG 8 -2.833 4.718 1.293 63 HD2 ARG 8 HD2 ARG 8 -4.300 6.709 -0.413 64 HD3 ARG 8 HD3 ARG 8 -3.026 7.051 0.748 65 HE ARG 8 HE ARG 8 -1.836 5.363 -1.009 66 HH11 ARG 8 HH11 ARG 8 -3.579 8.378 -1.339 67 HH12 ARG 8 HH12 ARG 8 -2.717 8.872 -2.762 68 HH21 ARG 8 HH21 ARG 8 -0.657 6.039 -2.893 69 HH22 ARG 8 HH22 ARG 8 -1.063 7.554 -3.634 70 HA PRO 9 HA PRO 9 -5.796 -0.254 -2.151 71 HB2 PRO 9 HB2 PRO 9 -7.758 0.627 -3.854 72 HB3 PRO 9 HB3 PRO 9 -8.068 -0.112 -2.286 73 HG2 PRO 9 HG2 PRO 9 -8.465 2.636 -3.106 74 HG3 PRO 9 HG3 PRO 9 -8.970 1.842 -1.610 75 HD2 PRO 9 HD2 PRO 9 -6.679 3.576 -2.098 76 HD3 PRO 9 HD3 PRO 9 -7.356 3.030 -0.556 77 H ASP 10 H ASP 10 -5.016 2.950 -3.015 78 HA ASP 10 HA ASP 10 -4.397 2.284 -5.785 79 HB2 ASP 10 HB2 ASP 10 -4.437 4.913 -4.305 80 HB3 ASP 10 HB3 ASP 10 -3.910 4.742 -5.975 81 H TRP 11 H TRP 11 -2.823 2.290 -2.818 82 HA TRP 11 HA TRP 11 -0.259 2.744 -4.180 83 HB2 TRP 11 HB2 TRP 11 0.666 3.626 -2.193 84 HB3 TRP 11 HB3 TRP 11 -0.918 4.352 -2.347 85 HD1 TRP 11 HD1 TRP 11 -1.711 1.120 -0.939 86 HE1 TRP 11 HE1 TRP 11 -1.852 1.238 1.606 87 HE3 TRP 11 HE3 TRP 11 0.584 5.613 -0.200 88 HZ2 TRP 11 HZ2 TRP 11 -1.077 2.988 3.682 89 HZ3 TRP 11 HZ3 TRP 11 0.848 6.435 2.100 90 HH2 TRP 11 HH2 TRP 11 0.041 5.138 3.998 91 HA PRO 12 HA PRO 12 0.936 -1.402 -3.284 92 HB2 PRO 12 HB2 PRO 12 3.577 -1.223 -2.887 93 HB3 PRO 12 HB3 PRO 12 2.860 -0.862 -4.461 94 HG2 PRO 12 HG2 PRO 12 3.717 1.026 -2.300 95 HG3 PRO 12 HG3 PRO 12 4.017 1.127 -4.032 96 HD2 PRO 12 HD2 PRO 12 2.041 2.513 -2.802 97 HD3 PRO 12 HD3 PRO 12 1.922 1.961 -4.482 98 H CYS 13 H CYS 13 2.760 -2.551 -1.688 99 HA CYS 13 HA CYS 13 1.764 -1.956 0.982 100 HB2 CYS 13 HB2 CYS 13 2.673 -4.167 1.591 101 HB3 CYS 13 HB3 CYS 13 1.541 -4.258 0.244 102 H TRP 14 H TRP 14 4.093 -0.663 -0.662 103 HA TRP 14 HA TRP 14 6.030 -0.662 1.540 104 HB2 TRP 14 HB2 TRP 14 7.849 -0.603 -0.278 105 HB3 TRP 14 HB3 TRP 14 7.077 -2.146 0.064 106 HD1 TRP 14 HD1 TRP 14 5.442 -3.130 -1.795 107 HE1 TRP 14 HE1 TRP 14 5.251 -2.708 -4.326 108 HE3 TRP 14 HE3 TRP 14 8.067 1.226 -2.057 109 HZ2 TRP 14 HZ2 TRP 14 6.083 -0.747 -6.182 110 HZ3 TRP 14 HZ3 TRP 14 8.302 2.334 -4.231 111 HH2 TRP 14 HH2 TRP 14 7.336 1.366 -6.253 112 H TYR 15 H TYR 15 5.233 0.865 -1.558 113 HA TYR 15 HA TYR 15 5.575 2.948 -2.371 114 HB2 TYR 15 HB2 TYR 15 4.322 4.702 -0.939 115 HB3 TYR 15 HB3 TYR 15 3.422 3.362 -1.634 116 HD1 TYR 15 HD1 TYR 15 2.696 1.505 -0.228 117 HD2 TYR 15 HD2 TYR 15 4.514 4.955 1.455 118 HE1 TYR 15 HE1 TYR 15 1.880 0.845 1.975 119 HE2 TYR 15 HE2 TYR 15 3.704 4.308 3.676 120 HH TYR 15 HH TYR 15 2.428 1.229 4.339 121 H ARG 16 H ARG 16 7.694 3.373 -2.451 122 HA ARG 16 HA ARG 16 8.855 4.860 -0.194 123 HB2 ARG 16 HB2 ARG 16 10.155 2.726 -1.895 124 HB3 ARG 16 HB3 ARG 16 11.034 3.769 -0.787 125 HG2 ARG 16 HG2 ARG 16 10.065 2.775 1.095 126 HG3 ARG 16 HG3 ARG 16 8.771 2.032 0.150 127 HD2 ARG 16 HD2 ARG 16 10.584 0.464 0.907 128 HD3 ARG 16 HD3 ARG 16 10.274 0.469 -0.830 129 HE ARG 16 HE ARG 16 12.352 2.297 -0.186 130 HH11 ARG 16 HH11 ARG 16 11.732 -1.142 -0.411 131 HH12 ARG 16 HH12 ARG 16 13.362 -1.529 -0.867 132 HH21 ARG 16 HH21 ARG 16 14.502 1.784 -0.780 133 HH22 ARG 16 HH22 ARG 16 14.941 0.125 -1.057 Start of MODEL 2 1 H2 PRO 1 HT1 PRO 1 -1.772 -1.323 -8.071 2 H3 PRO 1 HT2 PRO 1 -0.767 -1.185 -9.352 3 HA PRO 1 HA PRO 1 0.883 -2.084 -8.377 4 HB2 PRO 1 HB2 PRO 1 0.781 -1.443 -5.630 5 HB3 PRO 1 HB3 PRO 1 1.873 -0.764 -6.848 6 HG2 PRO 1 HG2 PRO 1 -0.691 0.294 -5.798 7 HG3 PRO 1 HG3 PRO 1 0.729 1.171 -6.392 8 HD2 PRO 1 HD2 PRO 1 -1.496 1.028 -7.856 9 HD3 PRO 1 HD3 PRO 1 0.100 0.936 -8.624 10 H SER 2 H SER 2 1.252 -3.586 -6.279 11 HA SER 2 HA SER 2 -1.037 -5.356 -6.265 12 HB2 SER 2 HB2 SER 2 1.684 -5.706 -4.988 13 HB3 SER 2 HB3 SER 2 0.464 -6.960 -5.203 14 HG SER 2 HG SER 2 1.997 -7.087 -6.857 15 H ILE 3 H ILE 3 -2.578 -5.071 -4.803 16 HA ILE 3 HA ILE 3 -2.095 -3.727 -2.304 17 HB ILE 3 HB ILE 3 -4.580 -5.234 -3.129 18 HG12 ILE 3 HG12 ILE 3 -4.021 -2.283 -3.454 19 HG13 ILE 3 HG13 ILE 3 -3.930 -3.451 -4.768 20 HG21 ILE 3 HG21 ILE 3 -4.131 -3.049 -1.103 21 HG22 ILE 3 HG22 ILE 3 -4.434 -4.748 -0.748 22 HG23 ILE 3 HG23 ILE 3 -5.690 -3.769 -1.506 23 HD11 ILE 3 HD11 ILE 3 -6.390 -2.757 -3.173 24 HD12 ILE 3 HD12 ILE 3 -6.313 -3.945 -4.475 25 HD13 ILE 3 HD13 ILE 3 -6.027 -2.239 -4.818 26 H HCS 4 H HCS 4 -0.924 -4.844 -0.850 27 HCA HCS 4 HA HCS 4 -1.208 -7.706 -0.597 28 HB2 HCS 4 HB1 HCS 4 0.438 -5.799 1.060 29 HB3 HCS 4 HB2 HCS 4 0.579 -7.550 1.045 30 HG2 HCS 4 HG1 HCS 4 1.178 -7.408 -1.366 31 HG3 HCS 4 HG2 HCS 4 1.198 -5.661 -1.207 32 H HIS 5 H HIS 5 -1.687 -4.890 1.460 33 HA HIS 5 HA HIS 5 -4.137 -5.488 2.506 34 HB2 HIS 5 HB2 HIS 5 -3.724 -6.397 4.735 35 HB3 HIS 5 HB3 HIS 5 -3.128 -7.505 3.510 36 HD1 HIS 5 HD1 HIS 5 -2.109 -5.713 6.523 37 HD2 HIS 5 HD2 HIS 5 -0.249 -7.525 3.285 38 HE1 HIS 5 HE1 HIS 5 0.282 -6.034 7.217 39 HE2 HIS 5 HE2 HIS 5 1.352 -7.278 5.304 40 H VAL 6 H VAL 6 -3.052 -3.297 1.670 41 HA VAL 6 HA VAL 6 -1.718 -1.857 3.826 42 HB VAL 6 HB VAL 6 -2.112 -0.433 1.298 43 HG11 VAL 6 HG11 VAL 6 -0.610 0.373 3.016 44 HG12 VAL 6 HG12 VAL 6 0.287 -0.027 1.552 45 HG13 VAL 6 HG13 VAL 6 0.325 -1.124 2.932 46 HG21 VAL 6 HG21 VAL 6 -0.509 -2.987 1.305 47 HG22 VAL 6 HG22 VAL 6 -0.442 -1.752 0.047 48 HG23 VAL 6 HG23 VAL 6 -1.939 -2.641 0.332 49 H HIS 7 H HIS 7 -2.268 0.518 3.956 50 HA HIS 7 HA HIS 7 -4.899 0.915 4.768 51 HB2 HIS 7 HB2 HIS 7 -3.077 2.276 5.600 52 HB3 HIS 7 HB3 HIS 7 -2.775 2.911 3.993 53 HD1 HIS 7 HD1 HIS 7 -5.167 3.213 6.867 54 HD2 HIS 7 HD2 HIS 7 -4.335 5.013 3.212 55 HE1 HIS 7 HE1 HIS 7 -6.518 5.331 6.843 56 HE2 HIS 7 HE2 HIS 7 -6.172 6.283 4.534 57 H ARG 8 H ARG 8 -3.364 2.453 1.903 58 HA ARG 8 HA ARG 8 -5.961 3.058 0.810 59 HB2 ARG 8 HB2 ARG 8 -3.267 3.345 -0.519 60 HB3 ARG 8 HB3 ARG 8 -4.766 4.095 -1.015 61 HG2 ARG 8 HG2 ARG 8 -4.747 5.349 1.155 62 HG3 ARG 8 HG3 ARG 8 -3.109 4.720 1.397 63 HD2 ARG 8 HD2 ARG 8 -2.298 5.807 -0.521 64 HD3 ARG 8 HD3 ARG 8 -3.922 6.164 -1.089 65 HE ARG 8 HE ARG 8 -3.790 7.476 1.271 66 HH11 ARG 8 HH11 ARG 8 -1.696 7.445 -1.542 67 HH12 ARG 8 HH12 ARG 8 -1.254 9.111 -1.384 68 HH21 ARG 8 HH21 ARG 8 -3.206 9.655 1.487 69 HH22 ARG 8 HH22 ARG 8 -2.111 10.377 0.352 70 HA PRO 9 HA PRO 9 -5.880 -0.464 -1.954 71 HB2 PRO 9 HB2 PRO 9 -7.936 0.185 -3.542 72 HB3 PRO 9 HB3 PRO 9 -8.180 -0.243 -1.847 73 HG2 PRO 9 HG2 PRO 9 -8.316 2.405 -3.158 74 HG3 PRO 9 HG3 PRO 9 -9.142 1.825 -1.704 75 HD2 PRO 9 HD2 PRO 9 -6.771 3.414 -1.853 76 HD3 PRO 9 HD3 PRO 9 -7.543 2.763 -0.400 77 H ASP 10 H ASP 10 -5.030 2.665 -2.797 78 HA ASP 10 HA ASP 10 -4.616 2.052 -5.624 79 HB2 ASP 10 HB2 ASP 10 -4.514 4.660 -4.105 80 HB3 ASP 10 HB3 ASP 10 -4.137 4.507 -5.815 81 H TRP 11 H TRP 11 -2.904 2.315 -2.679 82 HA TRP 11 HA TRP 11 -0.398 2.732 -4.140 83 HB2 TRP 11 HB2 TRP 11 0.552 3.692 -2.184 84 HB3 TRP 11 HB3 TRP 11 -1.054 4.368 -2.326 85 HD1 TRP 11 HD1 TRP 11 -1.842 1.211 -0.847 86 HE1 TRP 11 HE1 TRP 11 -1.882 1.340 1.704 87 HE3 TRP 11 HE3 TRP 11 0.616 5.633 -0.228 88 HZ2 TRP 11 HZ2 TRP 11 -0.980 3.094 3.740 89 HZ3 TRP 11 HZ3 TRP 11 0.995 6.467 2.052 90 HH2 TRP 11 HH2 TRP 11 0.213 5.213 3.996 91 HA PRO 12 HA PRO 12 0.920 -1.363 -3.237 92 HB2 PRO 12 HB2 PRO 12 3.578 -1.127 -2.940 93 HB3 PRO 12 HB3 PRO 12 2.793 -0.790 -4.489 94 HG2 PRO 12 HG2 PRO 12 3.699 1.127 -2.371 95 HG3 PRO 12 HG3 PRO 12 3.922 1.222 -4.114 96 HD2 PRO 12 HD2 PRO 12 1.967 2.571 -2.800 97 HD3 PRO 12 HD3 PRO 12 1.798 2.025 -4.477 98 H CYS 13 H CYS 13 2.751 -2.498 -1.680 99 HA CYS 13 HA CYS 13 1.845 -1.833 1.013 100 HB2 CYS 13 HB2 CYS 13 2.660 -4.059 1.633 101 HB3 CYS 13 HB3 CYS 13 1.515 -4.136 0.296 102 H TRP 14 H TRP 14 4.095 -0.577 -0.670 103 HA TRP 14 HA TRP 14 6.097 -0.602 1.461 104 HB2 TRP 14 HB2 TRP 14 7.883 -0.603 -0.373 105 HB3 TRP 14 HB3 TRP 14 7.078 -2.130 -0.029 106 HD1 TRP 14 HD1 TRP 14 5.417 -3.077 -1.886 107 HE1 TRP 14 HE1 TRP 14 5.210 -2.616 -4.405 108 HE3 TRP 14 HE3 TRP 14 8.117 1.240 -2.124 109 HZ2 TRP 14 HZ2 TRP 14 6.072 -0.660 -6.246 110 HZ3 TRP 14 HZ3 TRP 14 8.363 2.361 -4.282 111 HH2 TRP 14 HH2 TRP 14 7.364 1.427 -6.310 112 H TYR 15 H TYR 15 5.186 0.886 -1.616 113 HA TYR 15 HA TYR 15 5.529 2.961 -2.469 114 HB2 TYR 15 HB2 TYR 15 4.327 4.715 -0.995 115 HB3 TYR 15 HB3 TYR 15 3.412 3.375 -1.658 116 HD1 TYR 15 HD1 TYR 15 2.682 1.544 -0.251 117 HD2 TYR 15 HD2 TYR 15 4.662 4.917 1.412 118 HE1 TYR 15 HE1 TYR 15 1.941 0.873 1.968 119 HE2 TYR 15 HE2 TYR 15 3.925 4.246 3.654 120 HH TYR 15 HH TYR 15 2.727 1.213 4.367 121 H ARG 16 H ARG 16 7.715 3.224 -2.550 122 HA ARG 16 HA ARG 16 8.906 4.818 -0.382 123 HB2 ARG 16 HB2 ARG 16 10.236 2.511 -1.821 124 HB3 ARG 16 HB3 ARG 16 10.949 3.490 -0.549 125 HG2 ARG 16 HG2 ARG 16 9.450 2.613 1.082 126 HG3 ARG 16 HG3 ARG 16 8.477 1.828 -0.158 127 HD2 ARG 16 HD2 ARG 16 9.940 0.239 1.020 128 HD3 ARG 16 HD3 ARG 16 10.285 0.334 -0.708 129 HE ARG 16 HE ARG 16 11.944 2.121 0.733 130 HH11 ARG 16 HH11 ARG 16 11.529 -1.279 0.025 131 HH12 ARG 16 HH12 ARG 16 13.193 -1.675 0.317 132 HH21 ARG 16 HH21 ARG 16 14.145 1.628 1.052 133 HH22 ARG 16 HH22 ARG 16 14.690 -0.010 0.875 Start of MODEL 3 1 H2 PRO 1 HT1 PRO 1 -1.489 -1.587 -8.486 2 H3 PRO 1 HT2 PRO 1 -0.312 -1.461 -9.609 3 HA PRO 1 HA PRO 1 1.303 -1.761 -8.244 4 HB2 PRO 1 HB2 PRO 1 0.373 -0.906 -5.684 5 HB3 PRO 1 HB3 PRO 1 1.640 -0.181 -6.683 6 HG2 PRO 1 HG2 PRO 1 -1.216 0.542 -6.448 7 HG3 PRO 1 HG3 PRO 1 0.167 1.551 -6.902 8 HD2 PRO 1 HD2 PRO 1 -1.627 0.790 -8.730 9 HD3 PRO 1 HD3 PRO 1 0.100 0.871 -9.127 10 H SER 2 H SER 2 1.718 -3.171 -6.282 11 HA SER 2 HA SER 2 -0.244 -5.296 -6.273 12 HB2 SER 2 HB2 SER 2 2.436 -5.158 -4.868 13 HB3 SER 2 HB3 SER 2 1.465 -6.604 -5.148 14 HG SER 2 HG SER 2 2.417 -6.757 -7.006 15 H ILE 3 H ILE 3 -1.921 -5.022 -4.963 16 HA ILE 3 HA ILE 3 -1.640 -3.597 -2.447 17 HB ILE 3 HB ILE 3 -4.134 -4.855 -3.593 18 HG12 ILE 3 HG12 ILE 3 -3.194 -1.992 -3.861 19 HG13 ILE 3 HG13 ILE 3 -3.106 -3.193 -5.147 20 HG21 ILE 3 HG21 ILE 3 -5.278 -3.251 -2.131 21 HG22 ILE 3 HG22 ILE 3 -3.717 -2.693 -1.530 22 HG23 ILE 3 HG23 ILE 3 -4.242 -4.348 -1.214 23 HD11 ILE 3 HD11 ILE 3 -5.023 -1.728 -5.414 24 HD12 ILE 3 HD12 ILE 3 -5.623 -2.213 -3.831 25 HD13 ILE 3 HD13 ILE 3 -5.523 -3.394 -5.132 26 H HCS 4 H HCS 4 -0.785 -4.788 -0.876 27 HCA HCS 4 HA HCS 4 -1.358 -7.611 -0.638 28 HB2 HCS 4 HB1 HCS 4 0.293 -5.857 1.180 29 HB3 HCS 4 HB2 HCS 4 0.288 -7.614 1.135 30 HG2 HCS 4 HG1 HCS 4 1.168 -7.537 -1.156 31 HG3 HCS 4 HG2 HCS 4 1.215 -5.784 -1.064 32 H HIS 5 H HIS 5 -1.804 -4.691 1.271 33 HA HIS 5 HA HIS 5 -4.442 -5.243 1.932 34 HB2 HIS 5 HB2 HIS 5 -4.255 -5.559 4.408 35 HB3 HIS 5 HB3 HIS 5 -3.674 -6.931 3.484 36 HD1 HIS 5 HD1 HIS 5 -2.709 -4.652 6.148 37 HD2 HIS 5 HD2 HIS 5 -0.784 -7.108 3.409 38 HE1 HIS 5 HE1 HIS 5 -0.371 -4.933 7.028 39 HE2 HIS 5 HE2 HIS 5 0.736 -6.541 5.429 40 H VAL 6 H VAL 6 -1.866 -3.845 3.851 41 HA VAL 6 HA VAL 6 -1.327 -1.731 4.453 42 HB VAL 6 HB VAL 6 -2.131 -0.534 1.896 43 HG11 VAL 6 HG11 VAL 6 0.095 0.299 1.936 44 HG12 VAL 6 HG12 VAL 6 0.585 -0.880 3.156 45 HG13 VAL 6 HG13 VAL 6 -0.544 0.410 3.578 46 HG21 VAL 6 HG21 VAL 6 -1.774 -2.831 1.122 47 HG22 VAL 6 HG22 VAL 6 -0.184 -2.843 1.886 48 HG23 VAL 6 HG23 VAL 6 -0.509 -1.750 0.538 49 H HIS 7 H HIS 7 -2.317 0.742 3.428 50 HA HIS 7 HA HIS 7 -4.867 0.904 4.842 51 HB2 HIS 7 HB2 HIS 7 -3.164 2.424 5.635 52 HB3 HIS 7 HB3 HIS 7 -2.864 3.004 4.007 53 HD1 HIS 7 HD1 HIS 7 -5.660 3.040 6.582 54 HD2 HIS 7 HD2 HIS 7 -4.235 5.239 3.353 55 HE1 HIS 7 HE1 HIS 7 -7.067 5.119 6.506 56 HE2 HIS 7 HE2 HIS 7 -6.057 6.524 4.670 57 H ARG 8 H ARG 8 -3.383 2.256 1.883 58 HA ARG 8 HA ARG 8 -5.976 3.073 0.889 59 HB2 ARG 8 HB2 ARG 8 -3.410 3.132 -0.676 60 HB3 ARG 8 HB3 ARG 8 -4.810 4.159 -0.863 61 HG2 ARG 8 HG2 ARG 8 -3.648 4.429 1.753 62 HG3 ARG 8 HG3 ARG 8 -2.477 4.742 0.484 63 HD2 ARG 8 HD2 ARG 8 -5.024 6.179 1.096 64 HD3 ARG 8 HD3 ARG 8 -3.391 6.804 0.889 65 HE ARG 8 HE ARG 8 -4.890 5.728 -1.409 66 HH11 ARG 8 HH11 ARG 8 -3.137 8.315 0.177 67 HH12 ARG 8 HH12 ARG 8 -3.138 9.349 -1.214 68 HH21 ARG 8 HH21 ARG 8 -4.901 7.083 -3.236 69 HH22 ARG 8 HH22 ARG 8 -4.143 8.642 -3.162 70 HA PRO 9 HA PRO 9 -6.185 -0.394 -1.990 71 HB2 PRO 9 HB2 PRO 9 -8.340 0.392 -3.376 72 HB3 PRO 9 HB3 PRO 9 -8.471 -0.148 -1.698 73 HG2 PRO 9 HG2 PRO 9 -8.627 2.591 -2.814 74 HG3 PRO 9 HG3 PRO 9 -9.390 1.925 -1.364 75 HD2 PRO 9 HD2 PRO 9 -7.014 3.488 -1.509 76 HD3 PRO 9 HD3 PRO 9 -7.696 2.701 -0.076 77 H ASP 10 H ASP 10 -4.973 2.544 -2.516 78 HA ASP 10 HA ASP 10 -4.946 2.422 -5.447 79 HB2 ASP 10 HB2 ASP 10 -3.800 4.729 -3.937 80 HB3 ASP 10 HB3 ASP 10 -4.616 4.707 -5.488 81 H TRP 11 H TRP 11 -2.999 1.939 -2.663 82 HA TRP 11 HA TRP 11 -0.558 2.376 -4.237 83 HB2 TRP 11 HB2 TRP 11 0.504 3.382 -2.364 84 HB3 TRP 11 HB3 TRP 11 -1.104 4.082 -2.441 85 HD1 TRP 11 HD1 TRP 11 -1.668 0.889 -0.807 86 HE1 TRP 11 HE1 TRP 11 -1.716 1.186 1.723 87 HE3 TRP 11 HE3 TRP 11 0.400 5.543 -0.497 88 HZ2 TRP 11 HZ2 TRP 11 -0.991 3.142 3.637 89 HZ3 TRP 11 HZ3 TRP 11 0.674 6.563 1.720 90 HH2 TRP 11 HH2 TRP 11 0.002 5.384 3.743 91 HA PRO 12 HA PRO 12 0.812 -1.698 -3.132 92 HB2 PRO 12 HB2 PRO 12 3.469 -1.432 -2.829 93 HB3 PRO 12 HB3 PRO 12 2.686 -1.257 -4.400 94 HG2 PRO 12 HG2 PRO 12 3.628 0.867 -2.504 95 HG3 PRO 12 HG3 PRO 12 3.784 0.795 -4.259 96 HD2 PRO 12 HD2 PRO 12 1.875 2.258 -2.985 97 HD3 PRO 12 HD3 PRO 12 1.663 1.593 -4.612 98 H CYS 13 H CYS 13 2.725 -2.703 -1.497 99 HA CYS 13 HA CYS 13 1.751 -1.896 1.138 100 HB2 CYS 13 HB2 CYS 13 2.587 -4.063 1.922 101 HB3 CYS 13 HB3 CYS 13 1.463 -4.253 0.582 102 H TRP 14 H TRP 14 4.012 -0.688 -0.565 103 HA TRP 14 HA TRP 14 5.953 -0.525 1.614 104 HB2 TRP 14 HB2 TRP 14 7.820 -0.706 -0.102 105 HB3 TRP 14 HB3 TRP 14 6.971 -2.198 0.282 106 HD1 TRP 14 HD1 TRP 14 5.394 -3.229 -1.625 107 HE1 TRP 14 HE1 TRP 14 5.338 -2.885 -4.178 108 HE3 TRP 14 HE3 TRP 14 8.170 1.017 -1.886 109 HZ2 TRP 14 HZ2 TRP 14 6.345 -1.010 -6.055 110 HZ3 TRP 14 HZ3 TRP 14 8.572 2.049 -4.065 111 HH2 TRP 14 HH2 TRP 14 7.673 1.054 -6.118 112 H TYR 15 H TYR 15 5.191 0.680 -1.649 113 HA TYR 15 HA TYR 15 5.477 2.707 -2.643 114 HB2 TYR 15 HB2 TYR 15 4.233 4.551 -1.310 115 HB3 TYR 15 HB3 TYR 15 3.341 3.166 -1.920 116 HD1 TYR 15 HD1 TYR 15 2.715 1.339 -0.398 117 HD2 TYR 15 HD2 TYR 15 4.371 4.970 1.064 118 HE1 TYR 15 HE1 TYR 15 1.934 0.787 1.838 119 HE2 TYR 15 HE2 TYR 15 3.582 4.425 3.325 120 HH TYR 15 HH TYR 15 1.952 3.064 4.424 121 H ARG 16 H ARG 16 7.654 3.061 -2.721 122 HA ARG 16 HA ARG 16 8.709 5.087 -0.915 123 HB2 ARG 16 HB2 ARG 16 9.993 2.380 -1.319 124 HB3 ARG 16 HB3 ARG 16 10.773 3.738 -0.517 125 HG2 ARG 16 HG2 ARG 16 9.412 3.583 1.335 126 HG3 ARG 16 HG3 ARG 16 8.131 2.774 0.437 127 HD2 ARG 16 HD2 ARG 16 9.571 0.773 0.247 128 HD3 ARG 16 HD3 ARG 16 10.764 1.575 1.282 129 HE ARG 16 HE ARG 16 8.096 1.431 2.394 130 HH11 ARG 16 HH11 ARG 16 11.212 -0.153 2.143 131 HH12 ARG 16 HH12 ARG 16 10.989 -1.081 3.591 132 HH21 ARG 16 HH21 ARG 16 7.810 0.220 4.300 133 HH22 ARG 16 HH22 ARG 16 9.057 -0.873 4.819 Start of MODEL 4 1 H2 PRO 1 HT1 PRO 1 -2.171 -3.035 -7.624 2 H3 PRO 1 HT2 PRO 1 -1.641 -2.475 -9.058 3 HA PRO 1 HA PRO 1 0.286 -2.171 -8.311 4 HB2 PRO 1 HB2 PRO 1 -0.363 -0.634 -5.886 5 HB3 PRO 1 HB3 PRO 1 0.676 -0.206 -7.255 6 HG2 PRO 1 HG2 PRO 1 -1.737 0.904 -6.956 7 HG3 PRO 1 HG3 PRO 1 -1.089 0.497 -8.558 8 HD2 PRO 1 HD2 PRO 1 -3.093 -1.000 -6.893 9 HD3 PRO 1 HD3 PRO 1 -3.120 -0.644 -8.631 10 H SER 2 H SER 2 -1.422 -4.344 -7.282 11 HA SER 2 HA SER 2 -1.292 -6.121 -5.915 12 HB2 SER 2 HB2 SER 2 1.486 -5.103 -5.305 13 HB3 SER 2 HB3 SER 2 0.888 -6.739 -5.036 14 HG SER 2 HG SER 2 2.118 -6.069 -7.102 15 H ILE 3 H ILE 3 -2.914 -5.302 -4.532 16 HA ILE 3 HA ILE 3 -2.134 -3.872 -2.154 17 HB ILE 3 HB ILE 3 -4.779 -5.189 -2.733 18 HG12 ILE 3 HG12 ILE 3 -3.932 -2.323 -3.205 19 HG13 ILE 3 HG13 ILE 3 -4.155 -3.524 -4.468 20 HG21 ILE 3 HG21 ILE 3 -4.343 -4.660 -0.371 21 HG22 ILE 3 HG22 ILE 3 -5.660 -3.693 -1.039 22 HG23 ILE 3 HG23 ILE 3 -4.067 -2.973 -0.816 23 HD11 ILE 3 HD11 ILE 3 -6.291 -2.460 -2.638 24 HD12 ILE 3 HD12 ILE 3 -6.526 -3.675 -3.892 25 HD13 ILE 3 HD13 ILE 3 -6.058 -2.032 -4.332 26 H HCS 4 H HCS 4 -0.636 -5.270 -1.307 27 HCA HCS 4 HA HCS 4 -1.049 -7.970 -0.655 28 HB2 HCS 4 HB1 HCS 4 0.728 -6.029 0.822 29 HB3 HCS 4 HB2 HCS 4 0.908 -7.772 0.733 30 HG2 HCS 4 HG1 HCS 4 1.348 -7.578 -1.671 31 HG3 HCS 4 HG2 HCS 4 1.233 -5.833 -1.540 32 H HIS 5 H HIS 5 -1.138 -5.089 1.364 33 HA HIS 5 HA HIS 5 -3.506 -5.582 2.669 34 HB2 HIS 5 HB2 HIS 5 -2.757 -6.271 4.939 35 HB3 HIS 5 HB3 HIS 5 -2.532 -7.523 3.728 36 HD1 HIS 5 HD1 HIS 5 -0.752 -5.631 6.298 37 HD2 HIS 5 HD2 HIS 5 0.232 -7.870 2.946 38 HE1 HIS 5 HE1 HIS 5 1.680 -6.199 6.563 39 HE2 HIS 5 HE2 HIS 5 2.218 -7.665 4.589 40 H VAL 6 H VAL 6 -3.126 -3.410 1.816 41 HA VAL 6 HA VAL 6 -1.517 -1.752 3.627 42 HB VAL 6 HB VAL 6 -2.127 -0.388 1.173 43 HG11 VAL 6 HG11 VAL 6 -0.401 0.297 2.705 44 HG12 VAL 6 HG12 VAL 6 0.326 -0.125 1.155 45 HG13 VAL 6 HG13 VAL 6 0.430 -1.249 2.513 46 HG21 VAL 6 HG21 VAL 6 -0.727 -1.711 -0.342 47 HG22 VAL 6 HG22 VAL 6 -2.174 -2.591 0.148 48 HG23 VAL 6 HG23 VAL 6 -0.620 -2.980 0.881 49 H HIS 7 H HIS 7 -2.268 0.594 3.636 50 HA HIS 7 HA HIS 7 -4.973 0.664 4.501 51 HB2 HIS 7 HB2 HIS 7 -3.356 2.029 5.633 52 HB3 HIS 7 HB3 HIS 7 -2.913 2.833 4.135 53 HD1 HIS 7 HD1 HIS 7 -5.759 2.662 6.627 54 HD2 HIS 7 HD2 HIS 7 -4.363 5.042 3.513 55 HE1 HIS 7 HE1 HIS 7 -7.188 4.725 6.666 56 HE2 HIS 7 HE2 HIS 7 -6.427 6.091 4.692 57 H ARG 8 H ARG 8 -3.384 2.623 1.933 58 HA ARG 8 HA ARG 8 -5.932 3.273 0.789 59 HB2 ARG 8 HB2 ARG 8 -3.225 3.661 -0.492 60 HB3 ARG 8 HB3 ARG 8 -4.708 4.519 -0.854 61 HG2 ARG 8 HG2 ARG 8 -4.525 5.187 1.679 62 HG3 ARG 8 HG3 ARG 8 -2.815 4.872 1.385 63 HD2 ARG 8 HD2 ARG 8 -4.612 6.936 0.213 64 HD3 ARG 8 HD3 ARG 8 -3.010 7.116 0.902 65 HE ARG 8 HE ARG 8 -3.496 5.866 -1.740 66 HH11 ARG 8 HH11 ARG 8 -1.683 8.010 0.368 67 HH12 ARG 8 HH12 ARG 8 -0.585 8.512 -0.872 68 HH21 ARG 8 HH21 ARG 8 -2.057 6.531 -3.381 69 HH22 ARG 8 HH22 ARG 8 -0.793 7.672 -3.007 70 HA PRO 9 HA PRO 9 -5.980 -0.134 -2.059 71 HB2 PRO 9 HB2 PRO 9 -8.028 0.610 -3.603 72 HB3 PRO 9 HB3 PRO 9 -8.261 0.245 -1.891 73 HG2 PRO 9 HG2 PRO 9 -8.212 2.873 -3.267 74 HG3 PRO 9 HG3 PRO 9 -9.097 2.379 -1.816 75 HD2 PRO 9 HD2 PRO 9 -6.638 3.805 -1.941 76 HD3 PRO 9 HD3 PRO 9 -7.441 3.184 -0.490 77 H ASP 10 H ASP 10 -4.872 2.889 -2.920 78 HA ASP 10 HA ASP 10 -4.565 2.205 -5.756 79 HB2 ASP 10 HB2 ASP 10 -4.305 4.544 -6.172 80 HB3 ASP 10 HB3 ASP 10 -5.724 4.340 -5.156 81 H TRP 11 H TRP 11 -2.840 2.656 -2.817 82 HA TRP 11 HA TRP 11 -0.326 3.063 -4.250 83 HB2 TRP 11 HB2 TRP 11 0.612 3.861 -2.206 84 HB3 TRP 11 HB3 TRP 11 -0.988 4.571 -2.340 85 HD1 TRP 11 HD1 TRP 11 -1.770 1.282 -1.110 86 HE1 TRP 11 HE1 TRP 11 -1.925 1.242 1.437 87 HE3 TRP 11 HE3 TRP 11 0.524 5.730 -0.071 88 HZ2 TRP 11 HZ2 TRP 11 -1.165 2.865 3.629 89 HZ3 TRP 11 HZ3 TRP 11 0.773 6.410 2.274 90 HH2 TRP 11 HH2 TRP 11 -0.051 4.998 4.081 91 HA PRO 12 HA PRO 12 1.022 -1.071 -3.595 92 HB2 PRO 12 HB2 PRO 12 3.661 -0.859 -3.220 93 HB3 PRO 12 HB3 PRO 12 2.915 -0.366 -4.745 94 HG2 PRO 12 HG2 PRO 12 3.752 1.330 -2.424 95 HG3 PRO 12 HG3 PRO 12 4.034 1.597 -4.137 96 HD2 PRO 12 HD2 PRO 12 2.033 2.811 -2.769 97 HD3 PRO 12 HD3 PRO 12 1.928 2.433 -4.495 98 H CYS 13 H CYS 13 2.704 -2.397 -2.078 99 HA CYS 13 HA CYS 13 1.731 -1.921 0.623 100 HB2 CYS 13 HB2 CYS 13 2.537 -4.179 1.108 101 HB3 CYS 13 HB3 CYS 13 1.471 -4.161 -0.292 102 H TRP 14 H TRP 14 4.067 -0.504 -0.833 103 HA TRP 14 HA TRP 14 5.950 -0.700 1.400 104 HB2 TRP 14 HB2 TRP 14 7.837 -0.538 -0.315 105 HB3 TRP 14 HB3 TRP 14 7.022 -2.091 -0.172 106 HD1 TRP 14 HD1 TRP 14 5.427 -2.813 -2.213 107 HE1 TRP 14 HE1 TRP 14 5.378 -2.089 -4.683 108 HE3 TRP 14 HE3 TRP 14 8.235 1.416 -1.847 109 HZ2 TRP 14 HZ2 TRP 14 6.398 0.038 -6.265 110 HZ3 TRP 14 HZ3 TRP 14 8.643 2.753 -3.859 111 HH2 TRP 14 HH2 TRP 14 7.736 2.075 -6.026 112 H TYR 15 H TYR 15 5.287 1.067 -1.619 113 HA TYR 15 HA TYR 15 5.708 3.218 -2.239 114 HB2 TYR 15 HB2 TYR 15 4.328 4.846 -0.831 115 HB3 TYR 15 HB3 TYR 15 3.492 3.500 -1.576 116 HD1 TYR 15 HD1 TYR 15 4.503 5.011 1.598 117 HD2 TYR 15 HD2 TYR 15 2.699 1.637 -0.256 118 HE1 TYR 15 HE1 TYR 15 3.606 4.302 3.767 119 HE2 TYR 15 HE2 TYR 15 1.815 0.919 1.897 120 HH TYR 15 HH TYR 15 2.316 1.222 4.298 121 H ARG 16 H ARG 16 7.903 3.436 -2.038 122 HA ARG 16 HA ARG 16 8.850 4.809 0.384 123 HB2 ARG 16 HB2 ARG 16 10.325 2.617 -1.087 124 HB3 ARG 16 HB3 ARG 16 10.881 3.457 0.355 125 HG2 ARG 16 HG2 ARG 16 9.228 2.441 1.701 126 HG3 ARG 16 HG3 ARG 16 8.335 1.871 0.292 127 HD2 ARG 16 HD2 ARG 16 9.526 0.023 1.295 128 HD3 ARG 16 HD3 ARG 16 10.197 0.384 -0.297 129 HE ARG 16 HE ARG 16 11.620 1.725 1.788 130 HH11 ARG 16 HH11 ARG 16 11.252 -1.355 0.173 131 HH12 ARG 16 HH12 ARG 16 12.835 -1.915 0.603 132 HH21 ARG 16 HH21 ARG 16 13.706 0.984 2.369 133 HH22 ARG 16 HH22 ARG 16 14.222 -0.593 1.860 Start of MODEL 5 1 H2 PRO 1 HT1 PRO 1 -1.234 -0.641 -5.527 2 H3 PRO 1 HT2 PRO 1 -2.379 -0.735 -6.689 3 HA PRO 1 HA PRO 1 -1.282 -2.069 -7.943 4 HB2 PRO 1 HB2 PRO 1 1.483 -1.665 -7.359 5 HB3 PRO 1 HB3 PRO 1 0.621 -1.294 -8.860 6 HG2 PRO 1 HG2 PRO 1 1.257 0.462 -6.562 7 HG3 PRO 1 HG3 PRO 1 1.036 0.874 -8.272 8 HD2 PRO 1 HD2 PRO 1 -0.829 1.514 -6.483 9 HD3 PRO 1 HD3 PRO 1 -1.297 0.914 -8.085 10 H SER 2 H SER 2 -1.661 -3.943 -7.048 11 HA SER 2 HA SER 2 -1.433 -5.839 -5.854 12 HB2 SER 2 HB2 SER 2 1.296 -4.817 -5.054 13 HB3 SER 2 HB3 SER 2 0.745 -6.491 -5.067 14 HG SER 2 HG SER 2 0.720 -6.469 -7.273 15 H ILE 3 H ILE 3 -3.099 -5.120 -4.451 16 HA ILE 3 HA ILE 3 -2.449 -3.834 -1.966 17 HB ILE 3 HB ILE 3 -4.948 -5.389 -2.605 18 HG12 ILE 3 HG12 ILE 3 -4.450 -2.431 -2.991 19 HG13 ILE 3 HG13 ILE 3 -4.505 -3.610 -4.296 20 HG21 ILE 3 HG21 ILE 3 -4.646 -4.911 -0.244 21 HG22 ILE 3 HG22 ILE 3 -5.959 -3.930 -0.897 22 HG23 ILE 3 HG23 ILE 3 -4.375 -3.206 -0.607 23 HD11 ILE 3 HD11 ILE 3 -6.773 -2.886 -2.458 24 HD12 ILE 3 HD12 ILE 3 -6.835 -4.106 -3.730 25 HD13 ILE 3 HD13 ILE 3 -6.593 -2.409 -4.145 26 H HCS 4 H HCS 4 -0.870 -5.094 -1.042 27 HCA HCS 4 HA HCS 4 -1.171 -7.880 -0.547 28 HB2 HCS 4 HB1 HCS 4 0.616 -5.902 0.877 29 HB3 HCS 4 HB2 HCS 4 0.794 -7.651 0.881 30 HG2 HCS 4 HG1 HCS 4 1.143 -7.558 -1.574 31 HG3 HCS 4 HG2 HCS 4 1.110 -5.805 -1.474 32 H HIS 5 H HIS 5 -1.411 -5.025 1.515 33 HA HIS 5 HA HIS 5 -3.752 -5.734 2.810 34 HB2 HIS 5 HB2 HIS 5 -3.001 -6.421 5.036 35 HB3 HIS 5 HB3 HIS 5 -2.423 -7.556 3.827 36 HD1 HIS 5 HD1 HIS 5 -1.271 -5.322 6.509 37 HD2 HIS 5 HD2 HIS 5 0.386 -7.410 3.326 38 HE1 HIS 5 HE1 HIS 5 1.196 -5.428 6.985 39 HE2 HIS 5 HE2 HIS 5 2.196 -6.606 4.992 40 H VAL 6 H VAL 6 -2.736 -3.552 1.627 41 HA VAL 6 HA VAL 6 -1.493 -1.820 3.594 42 HB VAL 6 HB VAL 6 -2.130 -0.503 1.107 43 HG11 VAL 6 HG11 VAL 6 0.461 -1.204 2.469 44 HG12 VAL 6 HG12 VAL 6 -0.469 0.283 2.675 45 HG13 VAL 6 HG13 VAL 6 0.280 -0.081 1.120 46 HG21 VAL 6 HG21 VAL 6 -2.053 -2.712 0.127 47 HG22 VAL 6 HG22 VAL 6 -0.509 -3.029 0.916 48 HG23 VAL 6 HG23 VAL 6 -0.619 -1.789 -0.336 49 H HIS 7 H HIS 7 -2.255 0.509 3.610 50 HA HIS 7 HA HIS 7 -4.961 0.652 4.437 51 HB2 HIS 7 HB2 HIS 7 -3.267 2.068 5.441 52 HB3 HIS 7 HB3 HIS 7 -2.922 2.808 3.887 53 HD1 HIS 7 HD1 HIS 7 -5.570 2.753 6.570 54 HD2 HIS 7 HD2 HIS 7 -4.489 4.902 3.184 55 HE1 HIS 7 HE1 HIS 7 -7.069 4.774 6.546 56 HE2 HIS 7 HE2 HIS 7 -6.264 6.154 4.598 57 H ARG 8 H ARG 8 -3.377 2.482 1.774 58 HA ARG 8 HA ARG 8 -5.917 2.979 0.529 59 HB2 ARG 8 HB2 ARG 8 -3.191 3.425 -0.692 60 HB3 ARG 8 HB3 ARG 8 -4.697 4.213 -1.126 61 HG2 ARG 8 HG2 ARG 8 -4.637 5.065 1.322 62 HG3 ARG 8 HG3 ARG 8 -2.919 4.669 1.208 63 HD2 ARG 8 HD2 ARG 8 -4.464 6.539 -0.571 64 HD3 ARG 8 HD3 ARG 8 -3.299 6.989 0.663 65 HE ARG 8 HE ARG 8 -1.904 5.368 -1.030 66 HH11 ARG 8 HH11 ARG 8 -3.778 8.291 -1.434 67 HH12 ARG 8 HH12 ARG 8 -2.789 8.907 -2.719 68 HH21 ARG 8 HH21 ARG 8 -0.570 6.205 -2.720 69 HH22 ARG 8 HH22 ARG 8 -0.976 7.721 -3.445 70 HA PRO 9 HA PRO 9 -5.677 -0.534 -2.179 71 HB2 PRO 9 HB2 PRO 9 -7.714 0.064 -3.814 72 HB3 PRO 9 HB3 PRO 9 -7.978 -0.323 -2.111 73 HG2 PRO 9 HG2 PRO 9 -8.098 2.295 -3.492 74 HG3 PRO 9 HG3 PRO 9 -8.961 1.740 -2.048 75 HD2 PRO 9 HD2 PRO 9 -6.617 3.352 -2.157 76 HD3 PRO 9 HD3 PRO 9 -7.400 2.690 -0.713 77 H ASP 10 H ASP 10 -4.894 2.611 -3.146 78 HA ASP 10 HA ASP 10 -4.361 1.804 -5.911 79 HB2 ASP 10 HB2 ASP 10 -4.441 4.174 -6.456 80 HB3 ASP 10 HB3 ASP 10 -5.911 3.686 -5.625 81 H TRP 11 H TRP 11 -2.774 2.367 -2.986 82 HA TRP 11 HA TRP 11 -0.289 2.992 -4.423 83 HB2 TRP 11 HB2 TRP 11 0.636 3.801 -2.372 84 HB3 TRP 11 HB3 TRP 11 -0.967 4.474 -2.519 85 HD1 TRP 11 HD1 TRP 11 -1.637 1.158 -1.273 86 HE1 TRP 11 HE1 TRP 11 -1.841 1.159 1.276 87 HE3 TRP 11 HE3 TRP 11 0.402 5.727 -0.301 88 HZ2 TRP 11 HZ2 TRP 11 -1.200 2.866 3.435 89 HZ3 TRP 11 HZ3 TRP 11 0.568 6.474 2.029 90 HH2 TRP 11 HH2 TRP 11 -0.215 5.066 3.860 91 HA PRO 12 HA PRO 12 1.257 -1.092 -3.757 92 HB2 PRO 12 HB2 PRO 12 3.862 -0.778 -3.178 93 HB3 PRO 12 HB3 PRO 12 3.209 -0.386 -4.772 94 HG2 PRO 12 HG2 PRO 12 3.874 1.436 -2.496 95 HG3 PRO 12 HG3 PRO 12 4.181 1.653 -4.215 96 HD2 PRO 12 HD2 PRO 12 2.097 2.825 -2.919 97 HD3 PRO 12 HD3 PRO 12 2.065 2.413 -4.637 98 H CYS 13 H CYS 13 2.890 -2.380 -2.141 99 HA CYS 13 HA CYS 13 1.784 -1.874 0.513 100 HB2 CYS 13 HB2 CYS 13 2.538 -4.153 1.054 101 HB3 CYS 13 HB3 CYS 13 1.459 -4.119 -0.335 102 H TRP 14 H TRP 14 4.164 -0.517 -0.871 103 HA TRP 14 HA TRP 14 5.956 -0.692 1.424 104 HB2 TRP 14 HB2 TRP 14 7.923 -0.598 -0.205 105 HB3 TRP 14 HB3 TRP 14 7.078 -2.137 -0.069 106 HD1 TRP 14 HD1 TRP 14 5.602 -2.906 -2.170 107 HE1 TRP 14 HE1 TRP 14 5.669 -2.222 -4.652 108 HE3 TRP 14 HE3 TRP 14 8.341 1.378 -1.756 109 HZ2 TRP 14 HZ2 TRP 14 6.714 -0.135 -6.214 110 HZ3 TRP 14 HZ3 TRP 14 8.807 2.677 -3.781 111 HH2 TRP 14 HH2 TRP 14 8.004 1.936 -5.967 112 H TYR 15 H TYR 15 5.381 0.998 -1.645 113 HA TYR 15 HA TYR 15 5.782 3.136 -2.310 114 HB2 TYR 15 HB2 TYR 15 4.336 4.775 -0.974 115 HB3 TYR 15 HB3 TYR 15 3.549 3.400 -1.724 116 HD1 TYR 15 HD1 TYR 15 4.298 5.044 1.435 117 HD2 TYR 15 HD2 TYR 15 2.861 1.488 -0.391 118 HE1 TYR 15 HE1 TYR 15 3.350 4.328 3.585 119 HE2 TYR 15 HE2 TYR 15 1.923 0.765 1.738 120 HH TYR 15 HH TYR 15 2.240 1.167 4.140 121 H ARG 16 H ARG 16 7.927 3.443 -2.119 122 HA ARG 16 HA ARG 16 8.815 5.071 0.154 123 HB2 ARG 16 HB2 ARG 16 10.265 2.672 -0.988 124 HB3 ARG 16 HB3 ARG 16 10.936 3.782 0.198 125 HG2 ARG 16 HG2 ARG 16 9.555 3.025 1.885 126 HG3 ARG 16 HG3 ARG 16 8.368 2.372 0.760 127 HD2 ARG 16 HD2 ARG 16 9.931 0.606 0.122 128 HD3 ARG 16 HD3 ARG 16 11.132 1.260 1.237 129 HE ARG 16 HE ARG 16 8.884 0.790 2.758 130 HH11 ARG 16 HH11 ARG 16 11.059 -1.117 0.788 131 HH12 ARG 16 HH12 ARG 16 10.801 -2.576 1.692 132 HH21 ARG 16 HH21 ARG 16 8.548 -1.123 3.962 133 HH22 ARG 16 HH22 ARG 16 9.384 -2.577 3.509 Start of MODEL 6 1 H2 PRO 1 HT1 PRO 1 -1.698 -2.145 -8.523 2 H3 PRO 1 HT2 PRO 1 -0.520 -2.114 -9.652 3 HA PRO 1 HA PRO 1 1.090 -2.017 -8.256 4 HB2 PRO 1 HB2 PRO 1 0.028 -0.837 -5.880 5 HB3 PRO 1 HB3 PRO 1 1.258 -0.186 -6.972 6 HG2 PRO 1 HG2 PRO 1 -1.647 0.329 -6.893 7 HG3 PRO 1 HG3 PRO 1 -0.333 1.349 -7.506 8 HD2 PRO 1 HD2 PRO 1 -2.028 0.135 -9.184 9 HD3 PRO 1 HD3 PRO 1 -0.308 0.289 -9.581 10 H SER 2 H SER 2 1.684 -3.270 -6.384 11 HA SER 2 HA SER 2 -0.099 -5.470 -6.001 12 HB2 SER 2 HB2 SER 2 2.553 -4.893 -4.663 13 HB3 SER 2 HB3 SER 2 1.719 -6.448 -4.699 14 HG SER 2 HG SER 2 2.089 -6.606 -6.867 15 H ILE 3 H ILE 3 -1.869 -4.814 -4.908 16 HA ILE 3 HA ILE 3 -1.627 -3.456 -2.359 17 HB ILE 3 HB ILE 3 -4.107 -4.618 -3.624 18 HG12 ILE 3 HG12 ILE 3 -3.079 -1.782 -3.815 19 HG13 ILE 3 HG13 ILE 3 -2.955 -2.973 -5.106 20 HG21 ILE 3 HG21 ILE 3 -5.278 -3.028 -2.194 21 HG22 ILE 3 HG22 ILE 3 -3.739 -2.503 -1.512 22 HG23 ILE 3 HG23 ILE 3 -4.302 -4.155 -1.251 23 HD11 ILE 3 HD11 ILE 3 -5.512 -1.925 -3.916 24 HD12 ILE 3 HD12 ILE 3 -5.384 -3.118 -5.210 25 HD13 ILE 3 HD13 ILE 3 -4.820 -1.464 -5.470 26 H HCS 4 H HCS 4 -0.599 -4.866 -1.038 27 HCA HCS 4 HA HCS 4 -1.329 -7.624 -0.814 28 HB2 HCS 4 HB1 HCS 4 0.417 -5.995 1.034 29 HB3 HCS 4 HB2 HCS 4 0.394 -7.743 0.873 30 HG2 HCS 4 HG1 HCS 4 1.230 -7.536 -1.418 31 HG3 HCS 4 HG2 HCS 4 1.258 -5.789 -1.241 32 H HIS 5 H HIS 5 -1.745 -4.738 1.140 33 HA HIS 5 HA HIS 5 -4.269 -5.450 2.087 34 HB2 HIS 5 HB2 HIS 5 -3.713 -5.621 4.555 35 HB3 HIS 5 HB3 HIS 5 -3.276 -7.013 3.578 36 HD1 HIS 5 HD1 HIS 5 -1.913 -4.782 6.085 37 HD2 HIS 5 HD2 HIS 5 -0.430 -7.066 2.951 38 HE1 HIS 5 HE1 HIS 5 0.560 -4.992 6.514 39 HE2 HIS 5 HE2 HIS 5 1.450 -6.340 4.574 40 H VAL 6 H VAL 6 -1.716 -3.848 3.846 41 HA VAL 6 HA VAL 6 -1.253 -1.706 4.374 42 HB VAL 6 HB VAL 6 -2.139 -0.558 1.840 43 HG11 VAL 6 HG11 VAL 6 0.134 0.225 1.770 44 HG12 VAL 6 HG12 VAL 6 0.584 -0.865 3.083 45 HG13 VAL 6 HG13 VAL 6 -0.525 0.474 3.383 46 HG21 VAL 6 HG21 VAL 6 -1.779 -2.817 1.019 47 HG22 VAL 6 HG22 VAL 6 -0.189 -2.852 1.779 48 HG23 VAL 6 HG23 VAL 6 -0.507 -1.733 0.453 49 H HIS 7 H HIS 7 -2.360 0.701 3.336 50 HA HIS 7 HA HIS 7 -4.953 0.729 4.695 51 HB2 HIS 7 HB2 HIS 7 -3.332 2.217 5.688 52 HB3 HIS 7 HB3 HIS 7 -2.961 2.920 4.122 53 HD1 HIS 7 HD1 HIS 7 -5.889 2.715 6.546 54 HD2 HIS 7 HD2 HIS 7 -4.351 5.136 3.534 55 HE1 HIS 7 HE1 HIS 7 -7.349 4.765 6.520 56 HE2 HIS 7 HE2 HIS 7 -6.234 6.314 4.876 57 H ARG 8 H ARG 8 -3.448 2.618 2.027 58 HA ARG 8 HA ARG 8 -6.006 3.279 0.956 59 HB2 ARG 8 HB2 ARG 8 -3.342 3.535 -0.436 60 HB3 ARG 8 HB3 ARG 8 -4.808 4.422 -0.790 61 HG2 ARG 8 HG2 ARG 8 -4.529 5.178 1.710 62 HG3 ARG 8 HG3 ARG 8 -2.839 4.808 1.374 63 HD2 ARG 8 HD2 ARG 8 -4.625 6.847 0.122 64 HD3 ARG 8 HD3 ARG 8 -3.035 7.059 0.837 65 HE ARG 8 HE ARG 8 -3.516 5.732 -1.768 66 HH11 ARG 8 HH11 ARG 8 -1.568 7.804 0.315 67 HH12 ARG 8 HH12 ARG 8 -0.395 8.139 -0.917 68 HH21 ARG 8 HH21 ARG 8 -1.988 6.183 -3.375 69 HH22 ARG 8 HH22 ARG 8 -0.602 7.173 -2.999 70 HA PRO 9 HA PRO 9 -6.376 -0.131 -1.854 71 HB2 PRO 9 HB2 PRO 9 -8.488 0.708 -3.258 72 HB3 PRO 9 HB3 PRO 9 -8.617 0.329 -1.538 73 HG2 PRO 9 HG2 PRO 9 -8.563 2.968 -2.886 74 HG3 PRO 9 HG3 PRO 9 -9.369 2.487 -1.386 75 HD2 PRO 9 HD2 PRO 9 -6.877 3.834 -1.647 76 HD3 PRO 9 HD3 PRO 9 -7.604 3.201 -0.158 77 H ASP 10 H ASP 10 -4.935 2.647 -2.713 78 HA ASP 10 HA ASP 10 -4.800 1.939 -5.562 79 HB2 ASP 10 HB2 ASP 10 -4.361 4.252 -6.041 80 HB3 ASP 10 HB3 ASP 10 -5.806 4.167 -5.046 81 H TRP 11 H TRP 11 -3.023 2.279 -2.644 82 HA TRP 11 HA TRP 11 -0.517 2.533 -4.140 83 HB2 TRP 11 HB2 TRP 11 0.493 3.452 -2.191 84 HB3 TRP 11 HB3 TRP 11 -1.085 4.206 -2.337 85 HD1 TRP 11 HD1 TRP 11 -1.915 1.033 -0.847 86 HE1 TRP 11 HE1 TRP 11 -2.010 1.202 1.695 87 HE3 TRP 11 HE3 TRP 11 0.479 5.498 -0.221 88 HZ2 TRP 11 HZ2 TRP 11 -1.169 2.984 3.731 89 HZ3 TRP 11 HZ3 TRP 11 0.797 6.366 2.054 90 HH2 TRP 11 HH2 TRP 11 -0.011 5.129 3.991 91 HA PRO 12 HA PRO 12 0.730 -1.596 -3.152 92 HB2 PRO 12 HB2 PRO 12 3.392 -1.413 -2.928 93 HB3 PRO 12 HB3 PRO 12 2.579 -1.096 -4.465 94 HG2 PRO 12 HG2 PRO 12 3.600 0.842 -2.426 95 HG3 PRO 12 HG3 PRO 12 3.750 0.902 -4.179 96 HD2 PRO 12 HD2 PRO 12 1.881 2.308 -2.778 97 HD3 PRO 12 HD3 PRO 12 1.656 1.790 -4.456 98 H CYS 13 H CYS 13 2.667 -2.677 -1.612 99 HA CYS 13 HA CYS 13 1.772 -1.981 1.075 100 HB2 CYS 13 HB2 CYS 13 2.575 -4.174 1.746 101 HB3 CYS 13 HB3 CYS 13 1.476 -4.308 0.376 102 H TRP 14 H TRP 14 4.030 -0.759 -0.666 103 HA TRP 14 HA TRP 14 6.036 -0.738 1.468 104 HB2 TRP 14 HB2 TRP 14 7.821 -0.788 -0.364 105 HB3 TRP 14 HB3 TRP 14 6.994 -2.306 -0.013 106 HD1 TRP 14 HD1 TRP 14 5.313 -3.237 -1.865 107 HE1 TRP 14 HE1 TRP 14 5.125 -2.789 -4.390 108 HE3 TRP 14 HE3 TRP 14 8.075 1.045 -2.128 109 HZ2 TRP 14 HZ2 TRP 14 6.008 -0.852 -6.239 110 HZ3 TRP 14 HZ3 TRP 14 8.333 2.149 -4.305 111 HH2 TRP 14 HH2 TRP 14 7.322 1.216 -6.316 112 H TYR 15 H TYR 15 5.135 0.708 -1.646 113 HA TYR 15 HA TYR 15 5.491 2.765 -2.527 114 HB2 TYR 15 HB2 TYR 15 4.266 4.551 -1.124 115 HB3 TYR 15 HB3 TYR 15 3.358 3.198 -1.770 116 HD1 TYR 15 HD1 TYR 15 2.793 1.297 -0.265 117 HD2 TYR 15 HD2 TYR 15 4.337 4.959 1.233 118 HE1 TYR 15 HE1 TYR 15 1.995 0.708 1.962 119 HE2 TYR 15 HE2 TYR 15 3.535 4.387 3.482 120 HH TYR 15 HH TYR 15 1.864 2.970 4.533 121 H ARG 16 H ARG 16 7.635 3.085 -2.627 122 HA ARG 16 HA ARG 16 8.835 4.735 -0.507 123 HB2 ARG 16 HB2 ARG 16 10.064 2.402 -1.986 124 HB3 ARG 16 HB3 ARG 16 10.991 3.529 -1.003 125 HG2 ARG 16 HG2 ARG 16 10.024 2.782 0.983 126 HG3 ARG 16 HG3 ARG 16 8.665 2.030 0.147 127 HD2 ARG 16 HD2 ARG 16 10.310 0.398 1.028 128 HD3 ARG 16 HD3 ARG 16 10.079 0.294 -0.714 129 HE ARG 16 HE ARG 16 12.243 1.971 -0.314 130 HH11 ARG 16 HH11 ARG 16 11.434 -1.360 0.420 131 HH12 ARG 16 HH12 ARG 16 13.077 -1.906 0.343 132 HH21 ARG 16 HH21 ARG 16 14.397 1.237 -0.460 133 HH22 ARG 16 HH22 ARG 16 14.762 -0.437 -0.190 Start of MODEL 7 1 H2 PRO 1 HT1 PRO 1 -1.470 -1.447 -8.407 2 H3 PRO 1 HT2 PRO 1 -0.325 -1.598 -9.565 3 HA PRO 1 HA PRO 1 1.263 -2.165 -8.210 4 HB2 PRO 1 HB2 PRO 1 0.231 -1.279 -5.643 5 HB3 PRO 1 HB3 PRO 1 1.785 -0.924 -6.408 6 HG2 PRO 1 HG2 PRO 1 -0.665 0.655 -6.396 7 HG3 PRO 1 HG3 PRO 1 0.972 1.137 -6.863 8 HD2 PRO 1 HD2 PRO 1 -1.040 0.885 -8.660 9 HD3 PRO 1 HD3 PRO 1 0.650 0.553 -9.078 10 H SER 2 H SER 2 1.209 -3.495 -5.965 11 HA SER 2 HA SER 2 -1.073 -5.318 -6.238 12 HB2 SER 2 HB2 SER 2 1.603 -5.869 -4.943 13 HB3 SER 2 HB3 SER 2 0.359 -7.042 -5.369 14 HG SER 2 HG SER 2 0.888 -6.901 -7.442 15 H ILE 3 H ILE 3 -2.556 -5.222 -4.697 16 HA ILE 3 HA ILE 3 -1.999 -3.865 -2.200 17 HB ILE 3 HB ILE 3 -4.556 -5.251 -2.993 18 HG12 ILE 3 HG12 ILE 3 -3.821 -2.337 -3.365 19 HG13 ILE 3 HG13 ILE 3 -3.889 -3.523 -4.664 20 HG21 ILE 3 HG21 ILE 3 -3.965 -3.077 -0.991 21 HG22 ILE 3 HG22 ILE 3 -4.331 -4.765 -0.620 22 HG23 ILE 3 HG23 ILE 3 -5.563 -3.730 -1.351 23 HD11 ILE 3 HD11 ILE 3 -6.274 -3.833 -4.257 24 HD12 ILE 3 HD12 ILE 3 -5.890 -2.148 -4.617 25 HD13 ILE 3 HD13 ILE 3 -6.206 -2.645 -2.954 26 H HCS 4 H HCS 4 -0.671 -5.154 -1.029 27 HCA HCS 4 HA HCS 4 -1.122 -7.948 -0.616 28 HB2 HCS 4 HB1 HCS 4 0.574 -6.080 1.038 29 HB3 HCS 4 HB2 HCS 4 0.728 -7.825 0.923 30 HG2 HCS 4 HG1 HCS 4 1.343 -7.588 -1.441 31 HG3 HCS 4 HG2 HCS 4 1.251 -5.844 -1.275 32 H HIS 5 H HIS 5 -1.362 -5.090 1.402 33 HA HIS 5 HA HIS 5 -3.827 -5.442 2.483 34 HB2 HIS 5 HB2 HIS 5 -3.459 -6.312 4.753 35 HB3 HIS 5 HB3 HIS 5 -3.090 -7.522 3.538 36 HD1 HIS 5 HD1 HIS 5 -1.750 -5.962 6.511 37 HD2 HIS 5 HD2 HIS 5 -0.212 -7.838 3.146 38 HE1 HIS 5 HE1 HIS 5 0.579 -6.661 7.141 39 HE2 HIS 5 HE2 HIS 5 1.552 -7.629 5.030 40 H VAL 6 H VAL 6 -3.488 -3.258 1.970 41 HA VAL 6 HA VAL 6 -1.733 -1.801 3.831 42 HB VAL 6 HB VAL 6 -2.174 -0.419 1.314 43 HG11 VAL 6 HG11 VAL 6 0.275 -0.174 1.449 44 HG12 VAL 6 HG12 VAL 6 0.279 -1.248 2.851 45 HG13 VAL 6 HG13 VAL 6 -0.552 0.309 2.930 46 HG21 VAL 6 HG21 VAL 6 -0.669 -3.028 1.211 47 HG22 VAL 6 HG22 VAL 6 -0.680 -1.796 -0.052 48 HG23 VAL 6 HG23 VAL 6 -2.165 -2.654 0.359 49 H HIS 7 H HIS 7 -2.328 0.567 3.944 50 HA HIS 7 HA HIS 7 -5.002 0.871 4.745 51 HB2 HIS 7 HB2 HIS 7 -3.258 2.208 5.739 52 HB3 HIS 7 HB3 HIS 7 -2.854 2.916 4.184 53 HD1 HIS 7 HD1 HIS 7 -5.676 2.930 6.716 54 HD2 HIS 7 HD2 HIS 7 -4.140 5.222 3.607 55 HE1 HIS 7 HE1 HIS 7 -6.963 5.089 6.767 56 HE2 HIS 7 HE2 HIS 7 -5.893 6.526 4.992 57 H ARG 8 H ARG 8 -3.383 2.614 2.048 58 HA ARG 8 HA ARG 8 -5.930 3.307 0.927 59 HB2 ARG 8 HB2 ARG 8 -3.239 3.587 -0.401 60 HB3 ARG 8 HB3 ARG 8 -4.700 4.492 -0.747 61 HG2 ARG 8 HG2 ARG 8 -4.416 5.151 1.794 62 HG3 ARG 8 HG3 ARG 8 -2.725 4.833 1.406 63 HD2 ARG 8 HD2 ARG 8 -4.584 6.880 0.272 64 HD3 ARG 8 HD3 ARG 8 -2.983 7.096 0.959 65 HE ARG 8 HE ARG 8 -3.509 5.889 -1.689 66 HH11 ARG 8 HH11 ARG 8 -1.495 7.755 0.506 67 HH12 ARG 8 HH12 ARG 8 -0.334 8.167 -0.715 68 HH21 ARG 8 HH21 ARG 8 -2.013 6.466 -3.300 69 HH22 ARG 8 HH22 ARG 8 -0.622 7.430 -2.876 70 HA PRO 9 HA PRO 9 -6.117 -0.122 -1.862 71 HB2 PRO 9 HB2 PRO 9 -8.152 0.693 -3.409 72 HB3 PRO 9 HB3 PRO 9 -8.382 0.281 -1.706 73 HG2 PRO 9 HG2 PRO 9 -8.336 2.931 -3.019 74 HG3 PRO 9 HG3 PRO 9 -9.173 2.416 -1.548 75 HD2 PRO 9 HD2 PRO 9 -6.708 3.828 -1.737 76 HD3 PRO 9 HD3 PRO 9 -7.480 3.205 -0.269 77 H ASP 10 H ASP 10 -5.022 2.920 -2.815 78 HA ASP 10 HA ASP 10 -4.702 2.163 -5.625 79 HB2 ASP 10 HB2 ASP 10 -4.278 4.484 -6.061 80 HB3 ASP 10 HB3 ASP 10 -5.708 4.383 -5.040 81 H TRP 11 H TRP 11 -2.931 2.464 -2.700 82 HA TRP 11 HA TRP 11 -0.427 2.774 -4.182 83 HB2 TRP 11 HB2 TRP 11 0.559 3.655 -2.204 84 HB3 TRP 11 HB3 TRP 11 -1.033 4.372 -2.318 85 HD1 TRP 11 HD1 TRP 11 -1.840 1.162 -0.954 86 HE1 TRP 11 HE1 TRP 11 -1.936 1.224 1.598 87 HE3 TRP 11 HE3 TRP 11 0.581 5.577 -0.163 88 HZ2 TRP 11 HZ2 TRP 11 -1.082 2.916 3.695 89 HZ3 TRP 11 HZ3 TRP 11 0.898 6.348 2.145 90 HH2 TRP 11 HH2 TRP 11 0.086 5.042 4.035 91 HA PRO 12 HA PRO 12 0.866 -1.357 -3.321 92 HB2 PRO 12 HB2 PRO 12 3.514 -1.148 -2.938 93 HB3 PRO 12 HB3 PRO 12 2.780 -0.807 -4.510 94 HG2 PRO 12 HG2 PRO 12 3.651 1.096 -2.372 95 HG3 PRO 12 HG3 PRO 12 3.902 1.200 -4.109 96 HD2 PRO 12 HD2 PRO 12 1.941 2.559 -2.808 97 HD3 PRO 12 HD3 PRO 12 1.795 2.033 -4.495 98 H CYS 13 H CYS 13 2.657 -2.527 -1.751 99 HA CYS 13 HA CYS 13 1.680 -1.946 0.932 100 HB2 CYS 13 HB2 CYS 13 2.500 -4.169 1.520 101 HB3 CYS 13 HB3 CYS 13 1.446 -4.242 0.113 102 H TRP 14 H TRP 14 3.991 -0.626 -0.676 103 HA TRP 14 HA TRP 14 5.913 -0.655 1.523 104 HB2 TRP 14 HB2 TRP 14 7.776 -0.681 -0.236 105 HB3 TRP 14 HB3 TRP 14 6.940 -2.199 0.065 106 HD1 TRP 14 HD1 TRP 14 5.334 -3.108 -1.870 107 HE1 TRP 14 HE1 TRP 14 5.222 -2.608 -4.390 108 HE3 TRP 14 HE3 TRP 14 8.118 1.152 -1.939 109 HZ2 TRP 14 HZ2 TRP 14 6.182 -0.631 -6.172 110 HZ3 TRP 14 HZ3 TRP 14 8.459 2.307 -4.073 111 HH2 TRP 14 HH2 TRP 14 7.512 1.432 -6.146 112 H TYR 15 H TYR 15 5.148 0.840 -1.603 113 HA TYR 15 HA TYR 15 5.488 2.920 -2.437 114 HB2 TYR 15 HB2 TYR 15 4.273 4.689 -1.007 115 HB3 TYR 15 HB3 TYR 15 3.359 3.344 -1.671 116 HD1 TYR 15 HD1 TYR 15 2.638 1.511 -0.240 117 HD2 TYR 15 HD2 TYR 15 4.516 4.950 1.392 118 HE1 TYR 15 HE1 TYR 15 1.845 0.874 1.976 119 HE2 TYR 15 HE2 TYR 15 3.725 4.331 3.635 120 HH TYR 15 HH TYR 15 1.995 3.000 4.674 121 H ARG 16 H ARG 16 7.624 3.338 -2.553 122 HA ARG 16 HA ARG 16 8.792 4.988 -0.447 123 HB2 ARG 16 HB2 ARG 16 10.080 2.468 -1.518 124 HB3 ARG 16 HB3 ARG 16 10.844 3.611 -0.419 125 HG2 ARG 16 HG2 ARG 16 9.415 3.037 1.347 126 HG3 ARG 16 HG3 ARG 16 8.278 2.233 0.266 127 HD2 ARG 16 HD2 ARG 16 9.929 0.497 -0.192 128 HD3 ARG 16 HD3 ARG 16 11.070 1.288 0.902 129 HE ARG 16 HE ARG 16 8.771 0.857 2.367 130 HH11 ARG 16 HH11 ARG 16 11.176 -1.110 0.733 131 HH12 ARG 16 HH12 ARG 16 10.880 -2.500 1.725 132 HH21 ARG 16 HH21 ARG 16 8.389 -0.962 3.669 133 HH22 ARG 16 HH22 ARG 16 9.312 -2.413 3.412 Start of MODEL 8 1 H2 PRO 1 HT1 PRO 1 -1.387 -1.994 -8.450 2 H3 PRO 1 HT2 PRO 1 -0.391 -1.682 -9.704 3 HA PRO 1 HA PRO 1 1.301 -2.386 -8.682 4 HB2 PRO 1 HB2 PRO 1 1.372 -1.439 -6.078 5 HB3 PRO 1 HB3 PRO 1 2.118 -0.655 -7.481 6 HG2 PRO 1 HG2 PRO 1 -0.510 -0.112 -6.183 7 HG3 PRO 1 HG3 PRO 1 0.645 1.027 -6.896 8 HD2 PRO 1 HD2 PRO 1 -1.592 0.344 -8.190 9 HD3 PRO 1 HD3 PRO 1 -0.074 0.595 -9.066 10 H SER 2 H SER 2 1.954 -3.745 -6.666 11 HA SER 2 HA SER 2 -0.095 -5.662 -6.194 12 HB2 SER 2 HB2 SER 2 2.600 -5.351 -4.851 13 HB3 SER 2 HB3 SER 2 1.577 -6.786 -4.791 14 HG SER 2 HG SER 2 1.870 -7.073 -6.979 15 H ILE 3 H ILE 3 -1.812 -4.946 -5.060 16 HA ILE 3 HA ILE 3 -1.431 -3.440 -2.599 17 HB ILE 3 HB ILE 3 -4.007 -4.453 -3.807 18 HG12 ILE 3 HG12 ILE 3 -2.740 -1.714 -4.033 19 HG13 ILE 3 HG13 ILE 3 -2.778 -2.915 -5.322 20 HG21 ILE 3 HG21 ILE 3 -3.470 -2.374 -1.682 21 HG22 ILE 3 HG22 ILE 3 -4.224 -3.954 -1.445 22 HG23 ILE 3 HG23 ILE 3 -5.051 -2.714 -2.392 23 HD11 ILE 3 HD11 ILE 3 -5.180 -1.618 -4.058 24 HD12 ILE 3 HD12 ILE 3 -5.205 -2.789 -5.380 25 HD13 ILE 3 HD13 ILE 3 -4.479 -1.200 -5.621 26 H HCS 4 H HCS 4 -0.598 -4.758 -1.093 27 HCA HCS 4 HA HCS 4 -1.356 -7.495 -0.830 28 HB2 HCS 4 HB1 HCS 4 0.217 -5.793 1.108 29 HB3 HCS 4 HB2 HCS 4 0.168 -7.551 1.058 30 HG2 HCS 4 HG1 HCS 4 1.180 -7.494 -1.177 31 HG3 HCS 4 HG2 HCS 4 1.272 -5.744 -1.079 32 H HIS 5 H HIS 5 -1.838 -4.620 1.151 33 HA HIS 5 HA HIS 5 -4.517 -5.133 1.679 34 HB2 HIS 5 HB2 HIS 5 -4.383 -5.532 4.169 35 HB3 HIS 5 HB3 HIS 5 -3.922 -6.896 3.165 36 HD1 HIS 5 HD1 HIS 5 -2.761 -4.866 5.952 37 HD2 HIS 5 HD2 HIS 5 -1.060 -7.317 3.067 38 HE1 HIS 5 HE1 HIS 5 -0.460 -5.414 6.804 39 HE2 HIS 5 HE2 HIS 5 0.474 -7.045 5.129 40 H VAL 6 H VAL 6 -1.972 -3.903 3.756 41 HA VAL 6 HA VAL 6 -1.409 -1.835 4.493 42 HB VAL 6 HB VAL 6 -2.104 -0.526 1.949 43 HG11 VAL 6 HG11 VAL 6 0.546 -0.883 3.340 44 HG12 VAL 6 HG12 VAL 6 -0.604 0.396 3.716 45 HG13 VAL 6 HG13 VAL 6 0.127 0.316 2.113 46 HG21 VAL 6 HG21 VAL 6 -1.704 -2.765 1.101 47 HG22 VAL 6 HG22 VAL 6 -0.181 -2.853 1.991 48 HG23 VAL 6 HG23 VAL 6 -0.364 -1.699 0.666 49 H HIS 7 H HIS 7 -2.347 0.716 3.496 50 HA HIS 7 HA HIS 7 -4.910 0.839 4.898 51 HB2 HIS 7 HB2 HIS 7 -3.226 2.279 5.837 52 HB3 HIS 7 HB3 HIS 7 -2.842 2.939 4.258 53 HD1 HIS 7 HD1 HIS 7 -5.637 3.027 6.836 54 HD2 HIS 7 HD2 HIS 7 -4.200 5.164 3.571 55 HE1 HIS 7 HE1 HIS 7 -6.987 5.151 6.769 56 HE2 HIS 7 HE2 HIS 7 -6.218 6.337 4.683 57 H ARG 8 H ARG 8 -3.391 2.472 2.079 58 HA ARG 8 HA ARG 8 -5.959 3.273 1.097 59 HB2 ARG 8 HB2 ARG 8 -3.311 3.418 -0.342 60 HB3 ARG 8 HB3 ARG 8 -4.751 4.341 -0.702 61 HG2 ARG 8 HG2 ARG 8 -4.462 5.221 1.723 62 HG3 ARG 8 HG3 ARG 8 -2.797 4.678 1.504 63 HD2 ARG 8 HD2 ARG 8 -4.309 6.631 -0.201 64 HD3 ARG 8 HD3 ARG 8 -2.985 7.002 0.900 65 HE ARG 8 HE ARG 8 -1.693 5.417 -0.696 66 HH11 ARG 8 HH11 ARG 8 -4.144 7.750 -1.579 67 HH12 ARG 8 HH12 ARG 8 -3.520 7.998 -3.179 68 HH21 ARG 8 HH21 ARG 8 -0.840 5.772 -2.808 69 HH22 ARG 8 HH22 ARG 8 -1.676 6.832 -3.894 70 HA PRO 9 HA PRO 9 -6.449 -0.140 -1.725 71 HB2 PRO 9 HB2 PRO 9 -8.590 0.730 -3.050 72 HB3 PRO 9 HB3 PRO 9 -8.677 0.383 -1.320 73 HG2 PRO 9 HG2 PRO 9 -8.565 3.009 -2.718 74 HG3 PRO 9 HG3 PRO 9 -9.393 2.570 -1.215 75 HD2 PRO 9 HD2 PRO 9 -6.862 3.831 -1.466 76 HD3 PRO 9 HD3 PRO 9 -7.604 3.211 0.018 77 H ASP 10 H ASP 10 -4.835 2.460 -2.457 78 HA ASP 10 HA ASP 10 -4.903 2.093 -5.378 79 HB2 ASP 10 HB2 ASP 10 -5.750 4.277 -4.894 80 HB3 ASP 10 HB3 ASP 10 -4.473 4.583 -3.724 81 H TRP 11 H TRP 11 -3.004 2.174 -2.511 82 HA TRP 11 HA TRP 11 -0.544 2.419 -4.078 83 HB2 TRP 11 HB2 TRP 11 0.521 3.343 -2.157 84 HB3 TRP 11 HB3 TRP 11 -1.048 4.112 -2.284 85 HD1 TRP 11 HD1 TRP 11 -1.883 0.968 -0.751 86 HE1 TRP 11 HE1 TRP 11 -1.948 1.158 1.788 87 HE3 TRP 11 HE3 TRP 11 0.547 5.423 -0.203 88 HZ2 TRP 11 HZ2 TRP 11 -1.072 2.955 3.802 89 HZ3 TRP 11 HZ3 TRP 11 0.888 6.312 2.057 90 HH2 TRP 11 HH2 TRP 11 0.099 5.099 4.025 91 HA PRO 12 HA PRO 12 0.740 -1.697 -3.034 92 HB2 PRO 12 HB2 PRO 12 3.405 -1.477 -2.792 93 HB3 PRO 12 HB3 PRO 12 2.602 -1.222 -4.346 94 HG2 PRO 12 HG2 PRO 12 3.583 0.795 -2.369 95 HG3 PRO 12 HG3 PRO 12 3.745 0.790 -4.121 96 HD2 PRO 12 HD2 PRO 12 1.853 2.235 -2.795 97 HD3 PRO 12 HD3 PRO 12 1.633 1.634 -4.449 98 H CYS 13 H CYS 13 2.682 -2.721 -1.456 99 HA CYS 13 HA CYS 13 1.843 -1.895 1.214 100 HB2 CYS 13 HB2 CYS 13 2.638 -4.064 1.979 101 HB3 CYS 13 HB3 CYS 13 1.500 -4.246 0.649 102 H TRP 14 H TRP 14 4.027 -0.692 -0.562 103 HA TRP 14 HA TRP 14 6.080 -0.585 1.515 104 HB2 TRP 14 HB2 TRP 14 7.832 -0.657 -0.349 105 HB3 TRP 14 HB3 TRP 14 7.059 -2.178 0.084 106 HD1 TRP 14 HD1 TRP 14 5.374 -3.243 -1.685 107 HE1 TRP 14 HE1 TRP 14 5.125 -2.918 -4.226 108 HE3 TRP 14 HE3 TRP 14 8.012 1.089 -2.202 109 HZ2 TRP 14 HZ2 TRP 14 5.922 -1.056 -6.181 110 HZ3 TRP 14 HZ3 TRP 14 8.205 2.095 -4.431 111 HH2 TRP 14 HH2 TRP 14 7.186 1.036 -6.379 112 H TYR 15 H TYR 15 5.094 0.719 -1.626 113 HA TYR 15 HA TYR 15 5.383 2.745 -2.595 114 HB2 TYR 15 HB2 TYR 15 4.234 4.580 -1.166 115 HB3 TYR 15 HB3 TYR 15 3.298 3.229 -1.781 116 HD1 TYR 15 HD1 TYR 15 2.751 1.332 -0.249 117 HD2 TYR 15 HD2 TYR 15 4.380 4.987 1.190 118 HE1 TYR 15 HE1 TYR 15 2.022 0.756 2.005 119 HE2 TYR 15 HE2 TYR 15 3.649 4.418 3.466 120 HH TYR 15 HH TYR 15 2.617 1.326 4.353 121 H ARG 16 H ARG 16 7.543 3.057 -2.780 122 HA ARG 16 HA ARG 16 8.813 4.774 -0.761 123 HB2 ARG 16 HB2 ARG 16 10.020 2.382 -2.167 124 HB3 ARG 16 HB3 ARG 16 10.920 3.504 -1.158 125 HG2 ARG 16 HG2 ARG 16 9.770 2.832 0.791 126 HG3 ARG 16 HG3 ARG 16 8.558 1.953 -0.137 127 HD2 ARG 16 HD2 ARG 16 10.185 0.310 -0.799 128 HD3 ARG 16 HD3 ARG 16 11.487 1.238 -0.055 129 HE ARG 16 HE ARG 16 9.975 0.805 2.065 130 HH11 ARG 16 HH11 ARG 16 10.843 -1.395 -0.509 131 HH12 ARG 16 HH12 ARG 16 10.740 -2.808 0.487 132 HH21 ARG 16 HH21 ARG 16 9.862 -1.053 3.398 133 HH22 ARG 16 HH22 ARG 16 10.187 -2.614 2.713 Start of MODEL 9 1 H2 PRO 1 HT1 PRO 1 -2.515 -2.018 -7.863 2 H3 PRO 1 HT2 PRO 1 -1.670 -1.260 -9.036 3 HA PRO 1 HA PRO 1 0.125 -1.887 -8.168 4 HB2 PRO 1 HB2 PRO 1 -0.196 -0.806 -5.469 5 HB3 PRO 1 HB3 PRO 1 0.997 -0.394 -6.713 6 HG2 PRO 1 HG2 PRO 1 -1.017 1.271 -6.064 7 HG3 PRO 1 HG3 PRO 1 -0.388 1.147 -7.717 8 HD2 PRO 1 HD2 PRO 1 -2.857 -0.099 -6.530 9 HD3 PRO 1 HD3 PRO 1 -2.658 0.721 -8.091 10 H SER 2 H SER 2 1.162 -3.136 -6.292 11 HA SER 2 HA SER 2 -0.460 -5.414 -5.790 12 HB2 SER 2 HB2 SER 2 2.235 -4.752 -4.586 13 HB3 SER 2 HB3 SER 2 1.500 -6.350 -4.739 14 HG SER 2 HG SER 2 3.060 -5.150 -6.459 15 H ILE 3 H ILE 3 -2.157 -4.994 -4.483 16 HA ILE 3 HA ILE 3 -1.751 -3.682 -1.922 17 HB ILE 3 HB ILE 3 -4.270 -4.951 -2.969 18 HG12 ILE 3 HG12 ILE 3 -3.428 -2.051 -3.110 19 HG13 ILE 3 HG13 ILE 3 -3.440 -3.160 -4.480 20 HG21 ILE 3 HG21 ILE 3 -4.224 -4.613 -0.556 21 HG22 ILE 3 HG22 ILE 3 -5.386 -3.527 -1.321 22 HG23 ILE 3 HG23 ILE 3 -3.817 -2.916 -0.795 23 HD11 ILE 3 HD11 ILE 3 -5.850 -3.399 -4.277 24 HD12 ILE 3 HD12 ILE 3 -5.397 -1.703 -4.464 25 HD13 ILE 3 HD13 ILE 3 -5.847 -2.326 -2.875 26 H HCS 4 H HCS 4 -0.490 -5.060 -0.786 27 HCA HCS 4 HA HCS 4 -0.985 -7.859 -0.564 28 HB2 HCS 4 HB1 HCS 4 0.676 -6.069 1.220 29 HB3 HCS 4 HB2 HCS 4 0.779 -7.819 1.120 30 HG2 HCS 4 HG1 HCS 4 1.492 -7.653 -1.197 31 HG3 HCS 4 HG2 HCS 4 1.393 -5.904 -1.110 32 H HIS 5 H HIS 5 -1.369 -5.138 1.635 33 HA HIS 5 HA HIS 5 -3.912 -5.754 2.510 34 HB2 HIS 5 HB2 HIS 5 -3.566 -6.577 4.790 35 HB3 HIS 5 HB3 HIS 5 -2.932 -7.713 3.614 36 HD1 HIS 5 HD1 HIS 5 -2.045 -5.934 6.639 37 HD2 HIS 5 HD2 HIS 5 -0.039 -7.664 3.447 38 HE1 HIS 5 HE1 HIS 5 0.322 -6.261 7.432 39 HE2 HIS 5 HE2 HIS 5 1.463 -7.487 5.549 40 H VAL 6 H VAL 6 -2.948 -3.562 1.650 41 HA VAL 6 HA VAL 6 -1.757 -1.970 3.789 42 HB VAL 6 HB VAL 6 -2.065 -0.617 1.234 43 HG11 VAL 6 HG11 VAL 6 0.333 -0.227 1.548 44 HG12 VAL 6 HG12 VAL 6 0.332 -1.336 2.921 45 HG13 VAL 6 HG13 VAL 6 -0.597 0.164 2.996 46 HG21 VAL 6 HG21 VAL 6 -0.432 -1.941 -0.010 47 HG22 VAL 6 HG22 VAL 6 -1.894 -2.868 0.322 48 HG23 VAL 6 HG23 VAL 6 -0.439 -3.154 1.273 49 H HIS 7 H HIS 7 -2.440 0.409 3.783 50 HA HIS 7 HA HIS 7 -5.176 0.608 4.413 51 HB2 HIS 7 HB2 HIS 7 -3.568 2.053 5.489 52 HB3 HIS 7 HB3 HIS 7 -3.098 2.746 3.945 53 HD1 HIS 7 HD1 HIS 7 -6.182 2.602 6.180 54 HD2 HIS 7 HD2 HIS 7 -4.380 5.020 3.318 55 HE1 HIS 7 HE1 HIS 7 -7.575 4.690 6.094 56 HE2 HIS 7 HE2 HIS 7 -6.406 6.189 4.443 57 H ARG 8 H ARG 8 -3.465 2.411 1.817 58 HA ARG 8 HA ARG 8 -5.958 3.109 0.609 59 HB2 ARG 8 HB2 ARG 8 -3.224 3.418 -0.618 60 HB3 ARG 8 HB3 ARG 8 -4.673 4.310 -1.016 61 HG2 ARG 8 HG2 ARG 8 -4.567 5.097 1.435 62 HG3 ARG 8 HG3 ARG 8 -2.883 4.578 1.333 63 HD2 ARG 8 HD2 ARG 8 -4.267 6.585 -0.424 64 HD3 ARG 8 HD3 ARG 8 -3.067 6.927 0.813 65 HE ARG 8 HE ARG 8 -1.650 5.354 -0.759 66 HH11 ARG 8 HH11 ARG 8 -3.840 7.936 -1.644 67 HH12 ARG 8 HH12 ARG 8 -2.948 8.385 -3.066 68 HH21 ARG 8 HH21 ARG 8 -0.450 5.959 -2.640 69 HH22 ARG 8 HH22 ARG 8 -1.031 7.257 -3.631 70 HA PRO 9 HA PRO 9 -5.897 -0.126 -2.484 71 HB2 PRO 9 HB2 PRO 9 -7.906 0.828 -4.016 72 HB3 PRO 9 HB3 PRO 9 -8.195 0.092 -2.439 73 HG2 PRO 9 HG2 PRO 9 -8.373 2.912 -3.248 74 HG3 PRO 9 HG3 PRO 9 -9.111 2.090 -1.866 75 HD2 PRO 9 HD2 PRO 9 -6.738 3.713 -1.927 76 HD3 PRO 9 HD3 PRO 9 -7.488 2.929 -0.527 77 H ASP 10 H ASP 10 -5.000 3.052 -2.838 78 HA ASP 10 HA ASP 10 -4.530 2.984 -5.707 79 HB2 ASP 10 HB2 ASP 10 -3.986 5.173 -3.688 80 HB3 ASP 10 HB3 ASP 10 -3.880 5.331 -5.434 81 H TRP 11 H TRP 11 -2.882 2.256 -2.825 82 HA TRP 11 HA TRP 11 -0.312 2.676 -4.175 83 HB2 TRP 11 HB2 TRP 11 0.679 3.428 -2.161 84 HB3 TRP 11 HB3 TRP 11 -0.852 4.263 -2.295 85 HD1 TRP 11 HD1 TRP 11 -1.775 0.995 -0.983 86 HE1 TRP 11 HE1 TRP 11 -1.969 1.078 1.564 87 HE3 TRP 11 HE3 TRP 11 0.583 5.429 -0.142 88 HZ2 TRP 11 HZ2 TRP 11 -1.218 2.807 3.681 89 HZ3 TRP 11 HZ3 TRP 11 0.805 6.234 2.168 90 HH2 TRP 11 HH2 TRP 11 -0.068 4.935 4.038 91 HA PRO 12 HA PRO 12 0.726 -1.546 -3.207 92 HB2 PRO 12 HB2 PRO 12 3.381 -1.470 -3.002 93 HB3 PRO 12 HB3 PRO 12 2.592 -1.071 -4.531 94 HG2 PRO 12 HG2 PRO 12 3.666 0.766 -2.424 95 HG3 PRO 12 HG3 PRO 12 3.862 0.855 -4.174 96 HD2 PRO 12 HD2 PRO 12 2.023 2.308 -2.785 97 HD3 PRO 12 HD3 PRO 12 1.814 1.835 -4.479 98 H CYS 13 H CYS 13 2.694 -2.630 -1.662 99 HA CYS 13 HA CYS 13 1.785 -1.963 1.029 100 HB2 CYS 13 HB2 CYS 13 2.693 -4.130 1.685 101 HB3 CYS 13 HB3 CYS 13 1.587 -4.298 0.327 102 H TRP 14 H TRP 14 4.051 -0.693 -0.721 103 HA TRP 14 HA TRP 14 6.062 -0.689 1.408 104 HB2 TRP 14 HB2 TRP 14 7.824 -0.698 -0.455 105 HB3 TRP 14 HB3 TRP 14 7.025 -2.221 -0.085 106 HD1 TRP 14 HD1 TRP 14 5.321 -3.183 -1.912 107 HE1 TRP 14 HE1 TRP 14 5.088 -2.751 -4.441 108 HE3 TRP 14 HE3 TRP 14 8.036 1.124 -2.246 109 HZ2 TRP 14 HZ2 TRP 14 5.920 -0.821 -6.319 110 HZ3 TRP 14 HZ3 TRP 14 8.248 2.218 -4.436 111 HH2 TRP 14 HH2 TRP 14 7.209 1.260 -6.431 112 H TYR 15 H TYR 15 5.194 0.808 -1.677 113 HA TYR 15 HA TYR 15 5.548 2.873 -2.522 114 HB2 TYR 15 HB2 TYR 15 4.349 4.659 -1.070 115 HB3 TYR 15 HB3 TYR 15 3.418 3.350 -1.779 116 HD1 TYR 15 HD1 TYR 15 2.798 1.393 -0.335 117 HD2 TYR 15 HD2 TYR 15 4.377 4.990 1.297 118 HE1 TYR 15 HE1 TYR 15 1.980 0.748 1.868 119 HE2 TYR 15 HE2 TYR 15 3.558 4.344 3.514 120 HH TYR 15 HH TYR 15 2.003 2.932 4.560 121 H ARG 16 H ARG 16 7.729 3.141 -2.570 122 HA ARG 16 HA ARG 16 8.912 4.716 -0.381 123 HB2 ARG 16 HB2 ARG 16 10.128 2.452 -1.973 124 HB3 ARG 16 HB3 ARG 16 11.062 3.528 -0.945 125 HG2 ARG 16 HG2 ARG 16 10.152 2.675 1.001 126 HG3 ARG 16 HG3 ARG 16 8.736 2.021 0.170 127 HD2 ARG 16 HD2 ARG 16 10.399 0.302 0.905 128 HD3 ARG 16 HD3 ARG 16 10.025 0.275 -0.813 129 HE ARG 16 HE ARG 16 12.173 1.513 -1.119 130 HH11 ARG 16 HH11 ARG 16 11.691 -0.394 1.779 131 HH12 ARG 16 HH12 ARG 16 13.373 -0.781 1.952 132 HH21 ARG 16 HH21 ARG 16 14.384 1.009 -0.887 133 HH22 ARG 16 HH22 ARG 16 14.902 0.019 0.442 Start of MODEL 10 1 H2 PRO 1 HT1 PRO 1 -3.272 -2.025 -7.771 2 H3 PRO 1 HT2 PRO 1 -2.337 -1.276 -8.882 3 HA PRO 1 HA PRO 1 -0.641 -2.275 -8.201 4 HB2 PRO 1 HB2 PRO 1 -0.798 -1.668 -5.333 5 HB3 PRO 1 HB3 PRO 1 0.479 -1.288 -6.499 6 HG2 PRO 1 HG2 PRO 1 -1.185 0.602 -5.564 7 HG3 PRO 1 HG3 PRO 1 -0.565 0.630 -7.227 8 HD2 PRO 1 HD2 PRO 1 -3.251 -0.252 -6.216 9 HD3 PRO 1 HD3 PRO 1 -2.850 0.714 -7.646 10 H SER 2 H SER 2 0.185 -3.994 -6.546 11 HA SER 2 HA SER 2 -1.562 -6.162 -6.596 12 HB2 SER 2 HB2 SER 2 0.845 -5.718 -4.820 13 HB3 SER 2 HB3 SER 2 0.073 -7.277 -5.117 14 HG SER 2 HG SER 2 0.644 -7.125 -7.271 15 H ILE 3 H ILE 3 -0.880 -3.879 -3.982 16 HA ILE 3 HA ILE 3 -1.790 -3.523 -1.933 17 HB ILE 3 HB ILE 3 -4.266 -4.845 -3.027 18 HG12 ILE 3 HG12 ILE 3 -3.516 -1.914 -3.163 19 HG13 ILE 3 HG13 ILE 3 -3.367 -3.027 -4.519 20 HG21 ILE 3 HG21 ILE 3 -4.283 -4.461 -0.614 21 HG22 ILE 3 HG22 ILE 3 -5.436 -3.405 -1.429 22 HG23 ILE 3 HG23 ILE 3 -3.888 -2.764 -0.875 23 HD11 ILE 3 HD11 ILE 3 -5.390 -1.672 -4.658 24 HD12 ILE 3 HD12 ILE 3 -5.932 -2.323 -3.113 25 HD13 ILE 3 HD13 ILE 3 -5.767 -3.387 -4.507 26 H HCS 4 H HCS 4 -0.408 -4.967 -0.919 27 HCA HCS 4 HA HCS 4 -0.923 -7.741 -0.661 28 HB2 HCS 4 HB1 HCS 4 0.793 -5.973 1.090 29 HB3 HCS 4 HB2 HCS 4 0.894 -7.720 0.968 30 HG2 HCS 4 HG1 HCS 4 1.526 -7.499 -1.388 31 HG3 HCS 4 HG2 HCS 4 1.483 -5.753 -1.213 32 H HIS 5 H HIS 5 -1.330 -4.994 1.522 33 HA HIS 5 HA HIS 5 -3.734 -5.835 2.648 34 HB2 HIS 5 HB2 HIS 5 -3.053 -6.562 4.880 35 HB3 HIS 5 HB3 HIS 5 -2.379 -7.633 3.664 36 HD1 HIS 5 HD1 HIS 5 -1.429 -5.402 6.434 37 HD2 HIS 5 HD2 HIS 5 0.440 -7.367 3.288 38 HE1 HIS 5 HE1 HIS 5 1.022 -5.385 6.993 39 HE2 HIS 5 HE2 HIS 5 2.107 -6.750 5.171 40 H VAL 6 H VAL 6 -2.731 -3.560 1.611 41 HA VAL 6 HA VAL 6 -1.642 -1.902 3.729 42 HB VAL 6 HB VAL 6 -2.030 -0.539 1.212 43 HG11 VAL 6 HG11 VAL 6 -0.549 0.212 2.983 44 HG12 VAL 6 HG12 VAL 6 0.355 -0.093 1.501 45 HG13 VAL 6 HG13 VAL 6 0.412 -1.257 2.822 46 HG21 VAL 6 HG21 VAL 6 -0.422 -3.090 1.162 47 HG22 VAL 6 HG22 VAL 6 -0.358 -1.830 -0.072 48 HG23 VAL 6 HG23 VAL 6 -1.854 -2.726 0.202 49 H HIS 7 H HIS 7 -2.396 0.433 3.718 50 HA HIS 7 HA HIS 7 -5.134 0.586 4.363 51 HB2 HIS 7 HB2 HIS 7 -3.587 2.050 5.465 52 HB3 HIS 7 HB3 HIS 7 -3.036 2.716 3.938 53 HD1 HIS 7 HD1 HIS 7 -5.998 2.816 6.282 54 HD2 HIS 7 HD2 HIS 7 -4.466 4.840 2.982 55 HE1 HIS 7 HE1 HIS 7 -7.418 4.876 6.033 56 HE2 HIS 7 HE2 HIS 7 -6.400 6.148 4.110 57 H ARG 8 H ARG 8 -3.444 2.399 1.773 58 HA ARG 8 HA ARG 8 -5.902 3.097 0.508 59 HB2 ARG 8 HB2 ARG 8 -3.093 3.223 -0.574 60 HB3 ARG 8 HB3 ARG 8 -4.497 3.993 -1.281 61 HG2 ARG 8 HG2 ARG 8 -4.687 5.343 0.827 62 HG3 ARG 8 HG3 ARG 8 -3.104 4.678 1.278 63 HD2 ARG 8 HD2 ARG 8 -2.063 5.592 -0.615 64 HD3 ARG 8 HD3 ARG 8 -3.601 5.980 -1.361 65 HE ARG 8 HE ARG 8 -3.026 7.370 1.113 66 HH11 ARG 8 HH11 ARG 8 -2.937 7.347 -2.389 67 HH12 ARG 8 HH12 ARG 8 -2.768 9.073 -2.526 68 HH21 ARG 8 HH21 ARG 8 -2.804 9.666 0.935 69 HH22 ARG 8 HH22 ARG 8 -2.680 10.385 -0.637 70 HA PRO 9 HA PRO 9 -5.838 -0.197 -2.560 71 HB2 PRO 9 HB2 PRO 9 -7.714 0.715 -4.214 72 HB3 PRO 9 HB3 PRO 9 -8.130 0.221 -2.568 73 HG2 PRO 9 HG2 PRO 9 -7.849 2.955 -3.711 74 HG3 PRO 9 HG3 PRO 9 -8.946 2.369 -2.449 75 HD2 PRO 9 HD2 PRO 9 -6.487 3.728 -2.067 76 HD3 PRO 9 HD3 PRO 9 -7.466 2.932 -0.822 77 H ASP 10 H ASP 10 -4.788 2.975 -3.038 78 HA ASP 10 HA ASP 10 -4.161 2.585 -5.870 79 HB2 ASP 10 HB2 ASP 10 -3.695 5.024 -5.858 80 HB3 ASP 10 HB3 ASP 10 -5.338 4.641 -5.360 81 H TRP 11 H TRP 11 -2.641 2.411 -2.830 82 HA TRP 11 HA TRP 11 -0.042 2.929 -4.097 83 HB2 TRP 11 HB2 TRP 11 0.828 3.684 -2.016 84 HB3 TRP 11 HB3 TRP 11 -0.727 4.443 -2.214 85 HD1 TRP 11 HD1 TRP 11 -1.658 1.173 -1.004 86 HE1 TRP 11 HE1 TRP 11 -1.913 1.167 1.535 87 HE3 TRP 11 HE3 TRP 11 0.726 5.555 0.050 88 HZ2 TRP 11 HZ2 TRP 11 -1.202 2.820 3.727 89 HZ3 TRP 11 HZ3 TRP 11 0.898 6.273 2.394 90 HH2 TRP 11 HH2 TRP 11 -0.045 4.928 4.194 91 HA PRO 12 HA PRO 12 1.211 -1.248 -3.329 92 HB2 PRO 12 HB2 PRO 12 3.828 -1.045 -2.864 93 HB3 PRO 12 HB3 PRO 12 3.144 -0.588 -4.432 94 HG2 PRO 12 HG2 PRO 12 3.915 1.160 -2.126 95 HG3 PRO 12 HG3 PRO 12 4.271 1.370 -3.838 96 HD2 PRO 12 HD2 PRO 12 2.241 2.651 -2.579 97 HD3 PRO 12 HD3 PRO 12 2.194 2.223 -4.297 98 H CYS 13 H CYS 13 3.041 -2.413 -1.728 99 HA CYS 13 HA CYS 13 2.024 -1.876 0.962 100 HB2 CYS 13 HB2 CYS 13 2.739 -4.122 1.529 101 HB3 CYS 13 HB3 CYS 13 1.721 -4.155 0.094 102 H TRP 14 H TRP 14 4.287 -0.508 -0.554 103 HA TRP 14 HA TRP 14 6.239 -0.650 1.621 104 HB2 TRP 14 HB2 TRP 14 8.072 -0.494 -0.164 105 HB3 TRP 14 HB3 TRP 14 7.294 -2.056 0.061 106 HD1 TRP 14 HD1 TRP 14 5.727 -2.936 -1.878 107 HE1 TRP 14 HE1 TRP 14 5.561 -2.338 -4.379 108 HE3 TRP 14 HE3 TRP 14 8.264 1.485 -1.805 109 HZ2 TRP 14 HZ2 TRP 14 6.376 -0.236 -6.082 110 HZ3 TRP 14 HZ3 TRP 14 8.508 2.745 -3.895 111 HH2 TRP 14 HH2 TRP 14 7.583 1.901 -5.991 112 H TYR 15 H TYR 15 5.346 1.020 -1.365 113 HA TYR 15 HA TYR 15 5.646 3.142 -2.085 114 HB2 TYR 15 HB2 TYR 15 4.403 4.780 -0.508 115 HB3 TYR 15 HB3 TYR 15 3.521 3.484 -1.297 116 HD1 TYR 15 HD1 TYR 15 4.598 4.854 1.897 117 HD2 TYR 15 HD2 TYR 15 2.847 1.500 -0.038 118 HE1 TYR 15 HE1 TYR 15 3.808 4.026 4.064 119 HE2 TYR 15 HE2 TYR 15 2.056 0.664 2.113 120 HH TYR 15 HH TYR 15 2.190 2.579 4.996 121 H ARG 16 H ARG 16 7.796 3.481 -2.155 122 HA ARG 16 HA ARG 16 8.918 5.053 0.062 123 HB2 ARG 16 HB2 ARG 16 10.229 2.958 -1.666 124 HB3 ARG 16 HB3 ARG 16 11.140 4.076 -0.660 125 HG2 ARG 16 HG2 ARG 16 10.367 3.133 1.313 126 HG3 ARG 16 HG3 ARG 16 8.980 2.374 0.523 127 HD2 ARG 16 HD2 ARG 16 10.860 0.827 1.191 128 HD3 ARG 16 HD3 ARG 16 10.347 0.727 -0.491 129 HE ARG 16 HE ARG 16 12.388 2.489 -0.595 130 HH11 ARG 16 HH11 ARG 16 12.087 -0.686 0.839 131 HH12 ARG 16 HH12 ARG 16 13.747 -1.106 0.564 132 HH21 ARG 16 HH21 ARG 16 14.567 1.931 -0.982 133 HH22 ARG 16 HH22 ARG 16 15.159 0.379 -0.478 Start of MODEL 11 1 H2 PRO 1 HT1 PRO 1 -1.578 -1.770 -8.489 2 H3 PRO 1 HT2 PRO 1 -0.386 -1.082 -9.362 3 HA PRO 1 HA PRO 1 1.036 -2.037 -8.164 4 HB2 PRO 1 HB2 PRO 1 0.303 -1.010 -5.532 5 HB3 PRO 1 HB3 PRO 1 1.767 -0.720 -6.485 6 HG2 PRO 1 HG2 PRO 1 -0.109 1.188 -6.144 7 HG3 PRO 1 HG3 PRO 1 0.842 1.040 -7.634 8 HD2 PRO 1 HD2 PRO 1 -1.962 0.094 -7.082 9 HD3 PRO 1 HD3 PRO 1 -1.333 0.960 -8.496 10 H SER 2 H SER 2 1.453 -3.665 -6.461 11 HA SER 2 HA SER 2 -0.742 -5.487 -6.287 12 HB2 SER 2 HB2 SER 2 1.974 -5.619 -4.964 13 HB3 SER 2 HB3 SER 2 0.849 -6.960 -5.159 14 HG SER 2 HG SER 2 1.102 -6.775 -7.410 15 H ILE 3 H ILE 3 -2.360 -5.065 -4.944 16 HA ILE 3 HA ILE 3 -1.959 -3.692 -2.447 17 HB ILE 3 HB ILE 3 -4.446 -5.094 -3.431 18 HG12 ILE 3 HG12 ILE 3 -3.683 -2.177 -3.681 19 HG13 ILE 3 HG13 ILE 3 -3.639 -3.341 -5.000 20 HG21 ILE 3 HG21 ILE 3 -4.477 -4.665 -1.043 21 HG22 ILE 3 HG22 ILE 3 -5.605 -3.590 -1.871 22 HG23 ILE 3 HG23 ILE 3 -4.047 -2.976 -1.322 23 HD11 ILE 3 HD11 ILE 3 -6.098 -2.522 -3.475 24 HD12 ILE 3 HD12 ILE 3 -6.039 -3.639 -4.838 25 HD13 ILE 3 HD13 ILE 3 -5.630 -1.938 -5.069 26 H HCS 4 H HCS 4 -0.840 -4.851 -0.989 27 HCA HCS 4 HA HCS 4 -1.300 -7.658 -0.603 28 HB2 HCS 4 HB1 HCS 4 0.345 -5.752 1.065 29 HB3 HCS 4 HB2 HCS 4 0.398 -7.510 1.145 30 HG2 HCS 4 HG1 HCS 4 1.132 -7.535 -1.226 31 HG3 HCS 4 HG2 HCS 4 1.210 -5.783 -1.179 32 H HIS 5 H HIS 5 -1.838 -4.715 1.246 33 HA HIS 5 HA HIS 5 -4.424 -5.329 1.966 34 HB2 HIS 5 HB2 HIS 5 -4.225 -5.680 4.426 35 HB3 HIS 5 HB3 HIS 5 -3.610 -7.027 3.482 36 HD1 HIS 5 HD1 HIS 5 -2.698 -4.747 6.176 37 HD2 HIS 5 HD2 HIS 5 -0.723 -7.151 3.421 38 HE1 HIS 5 HE1 HIS 5 -0.349 -4.979 7.044 39 HE2 HIS 5 HE2 HIS 5 0.796 -6.535 5.425 40 H VAL 6 H VAL 6 -1.688 -3.910 3.618 41 HA VAL 6 HA VAL 6 -1.205 -1.793 4.306 42 HB VAL 6 HB VAL 6 -2.157 -0.576 1.815 43 HG11 VAL 6 HG11 VAL 6 0.135 0.172 1.692 44 HG12 VAL 6 HG12 VAL 6 0.588 -0.909 3.010 45 HG13 VAL 6 HG13 VAL 6 -0.507 0.440 3.312 46 HG21 VAL 6 HG21 VAL 6 -0.617 -1.753 0.350 47 HG22 VAL 6 HG22 VAL 6 -1.831 -2.861 0.995 48 HG23 VAL 6 HG23 VAL 6 -0.198 -2.859 1.660 49 H HIS 7 H HIS 7 -2.365 0.610 3.115 50 HA HIS 7 HA HIS 7 -4.844 0.763 4.673 51 HB2 HIS 7 HB2 HIS 7 -3.090 2.198 5.554 52 HB3 HIS 7 HB3 HIS 7 -2.823 2.896 3.968 53 HD1 HIS 7 HD1 HIS 7 -5.505 2.815 6.663 54 HD2 HIS 7 HD2 HIS 7 -4.278 5.090 3.402 55 HE1 HIS 7 HE1 HIS 7 -6.880 4.920 6.749 56 HE2 HIS 7 HE2 HIS 7 -6.239 6.195 4.674 57 H ARG 8 H ARG 8 -3.387 2.544 1.910 58 HA ARG 8 HA ARG 8 -5.971 3.143 0.846 59 HB2 ARG 8 HB2 ARG 8 -3.316 3.439 -0.552 60 HB3 ARG 8 HB3 ARG 8 -4.803 4.276 -0.927 61 HG2 ARG 8 HG2 ARG 8 -4.551 5.095 1.552 62 HG3 ARG 8 HG3 ARG 8 -2.850 4.768 1.226 63 HD2 ARG 8 HD2 ARG 8 -4.706 6.677 -0.135 64 HD3 ARG 8 HD3 ARG 8 -3.173 7.010 0.657 65 HE ARG 8 HE ARG 8 -3.090 5.356 -1.743 66 HH11 ARG 8 HH11 ARG 8 -2.670 8.495 -0.273 67 HH12 ARG 8 HH12 ARG 8 -1.736 9.137 -1.586 68 HH21 ARG 8 HH21 ARG 8 -1.923 6.217 -3.539 69 HH22 ARG 8 HH22 ARG 8 -1.317 7.845 -3.440 70 HA PRO 9 HA PRO 9 -6.215 -0.298 -1.983 71 HB2 PRO 9 HB2 PRO 9 -8.379 0.476 -3.343 72 HB3 PRO 9 HB3 PRO 9 -8.487 0.054 -1.630 73 HG2 PRO 9 HG2 PRO 9 -8.535 2.724 -2.929 74 HG3 PRO 9 HG3 PRO 9 -9.341 2.176 -1.450 75 HD2 PRO 9 HD2 PRO 9 -6.909 3.634 -1.643 76 HD3 PRO 9 HD3 PRO 9 -7.612 2.920 -0.182 77 H ASP 10 H ASP 10 -4.746 2.367 -2.596 78 HA ASP 10 HA ASP 10 -4.775 2.227 -5.536 79 HB2 ASP 10 HB2 ASP 10 -5.608 4.353 -5.054 80 HB3 ASP 10 HB3 ASP 10 -4.590 4.544 -3.631 81 H TRP 11 H TRP 11 -2.882 2.108 -2.662 82 HA TRP 11 HA TRP 11 -0.433 2.526 -4.220 83 HB2 TRP 11 HB2 TRP 11 0.574 3.530 -2.302 84 HB3 TRP 11 HB3 TRP 11 -1.033 4.212 -2.440 85 HD1 TRP 11 HD1 TRP 11 -1.689 1.046 -0.873 86 HE1 TRP 11 HE1 TRP 11 -1.766 1.267 1.663 87 HE3 TRP 11 HE3 TRP 11 0.460 5.643 -0.380 88 HZ2 TRP 11 HZ2 TRP 11 -1.019 3.129 3.645 89 HZ3 TRP 11 HZ3 TRP 11 0.737 6.579 1.872 90 HH2 TRP 11 HH2 TRP 11 0.014 5.340 3.844 91 HA PRO 12 HA PRO 12 0.980 -1.549 -3.263 92 HB2 PRO 12 HB2 PRO 12 3.632 -1.249 -2.889 93 HB3 PRO 12 HB3 PRO 12 2.879 -1.003 -4.470 94 HG2 PRO 12 HG2 PRO 12 3.702 1.023 -2.427 95 HG3 PRO 12 HG3 PRO 12 3.941 1.050 -4.171 96 HD2 PRO 12 HD2 PRO 12 1.951 2.422 -2.949 97 HD3 PRO 12 HD3 PRO 12 1.804 1.777 -4.595 98 H CYS 13 H CYS 13 2.864 -2.598 -1.663 99 HA CYS 13 HA CYS 13 1.919 -1.887 1.008 100 HB2 CYS 13 HB2 CYS 13 2.702 -4.109 1.696 101 HB3 CYS 13 HB3 CYS 13 1.541 -4.200 0.376 102 H TRP 14 H TRP 14 4.106 -0.587 -0.621 103 HA TRP 14 HA TRP 14 6.112 -0.556 1.496 104 HB2 TRP 14 HB2 TRP 14 7.932 -0.542 -0.309 105 HB3 TRP 14 HB3 TRP 14 7.173 -2.089 0.044 106 HD1 TRP 14 HD1 TRP 14 5.566 -3.107 -1.814 107 HE1 TRP 14 HE1 TRP 14 5.392 -2.702 -4.347 108 HE3 TRP 14 HE3 TRP 14 8.166 1.257 -2.085 109 HZ2 TRP 14 HZ2 TRP 14 6.242 -0.759 -6.212 110 HZ3 TRP 14 HZ3 TRP 14 8.429 2.346 -4.261 111 HH2 TRP 14 HH2 TRP 14 7.486 1.359 -6.286 112 H TYR 15 H TYR 15 5.251 0.829 -1.656 113 HA TYR 15 HA TYR 15 5.528 2.902 -2.537 114 HB2 TYR 15 HB2 TYR 15 4.258 4.655 -1.115 115 HB3 TYR 15 HB3 TYR 15 3.383 3.290 -1.785 116 HD1 TYR 15 HD1 TYR 15 2.740 1.418 -0.349 117 HD2 TYR 15 HD2 TYR 15 4.448 4.951 1.273 118 HE1 TYR 15 HE1 TYR 15 1.970 0.760 1.865 119 HE2 TYR 15 HE2 TYR 15 3.669 4.305 3.511 120 HH TYR 15 HH TYR 15 2.595 1.223 4.264 121 H ARG 16 H ARG 16 7.705 3.278 -2.573 122 HA ARG 16 HA ARG 16 8.764 4.932 -0.389 123 HB2 ARG 16 HB2 ARG 16 10.247 2.672 -1.743 124 HB3 ARG 16 HB3 ARG 16 10.851 3.695 -0.445 125 HG2 ARG 16 HG2 ARG 16 9.312 2.759 1.117 126 HG3 ARG 16 HG3 ARG 16 8.444 1.915 -0.165 127 HD2 ARG 16 HD2 ARG 16 9.919 0.423 1.129 128 HD3 ARG 16 HD3 ARG 16 10.342 0.487 -0.581 129 HE ARG 16 HE ARG 16 11.792 2.285 1.191 130 HH11 ARG 16 HH11 ARG 16 11.786 -0.751 -0.563 131 HH12 ARG 16 HH12 ARG 16 13.503 -0.974 -0.430 132 HH21 ARG 16 HH21 ARG 16 14.039 2.005 1.359 133 HH22 ARG 16 HH22 ARG 16 14.788 0.621 0.629 Start of MODEL 12 1 H2 PRO 1 HT1 PRO 1 -2.435 -2.176 -7.984 2 H3 PRO 1 HT2 PRO 1 -1.608 -1.595 -9.262 3 HA PRO 1 HA PRO 1 0.249 -2.069 -8.420 4 HB2 PRO 1 HB2 PRO 1 0.389 -1.294 -5.772 5 HB3 PRO 1 HB3 PRO 1 0.851 -0.292 -7.158 6 HG2 PRO 1 HG2 PRO 1 -1.706 -0.341 -5.621 7 HG3 PRO 1 HG3 PRO 1 -0.832 1.041 -6.310 8 HD2 PRO 1 HD2 PRO 1 -3.021 0.058 -7.494 9 HD3 PRO 1 HD3 PRO 1 -1.652 0.648 -8.449 10 H SER 2 H SER 2 1.271 -3.342 -6.487 11 HA SER 2 HA SER 2 -0.308 -5.681 -6.145 12 HB2 SER 2 HB2 SER 2 2.308 -4.956 -4.813 13 HB3 SER 2 HB3 SER 2 1.617 -6.571 -4.951 14 HG SER 2 HG SER 2 1.698 -5.774 -7.388 15 H ILE 3 H ILE 3 -2.109 -5.259 -4.933 16 HA ILE 3 HA ILE 3 -1.902 -3.881 -2.408 17 HB ILE 3 HB ILE 3 -4.229 -5.283 -3.692 18 HG12 ILE 3 HG12 ILE 3 -3.417 -3.236 -4.816 19 HG13 ILE 3 HG13 ILE 3 -5.036 -3.045 -4.167 20 HG21 ILE 3 HG21 ILE 3 -4.177 -3.595 -1.196 21 HG22 ILE 3 HG22 ILE 3 -4.473 -5.331 -1.272 22 HG23 ILE 3 HG23 ILE 3 -5.627 -4.206 -1.989 23 HD11 ILE 3 HD11 ILE 3 -3.720 -1.055 -3.792 24 HD12 ILE 3 HD12 ILE 3 -2.489 -2.002 -2.954 25 HD13 ILE 3 HD13 ILE 3 -4.099 -1.829 -2.251 26 H HCS 4 H HCS 4 -0.735 -5.004 -1.012 27 HCA HCS 4 HA HCS 4 -1.181 -7.801 -0.549 28 HB2 HCS 4 HB1 HCS 4 0.421 -5.871 1.123 29 HB3 HCS 4 HB2 HCS 4 0.537 -7.626 1.135 30 HG2 HCS 4 HG1 HCS 4 1.278 -7.545 -1.218 31 HG3 HCS 4 HG2 HCS 4 1.255 -5.793 -1.137 32 H HIS 5 H HIS 5 -1.962 -4.747 0.927 33 HA HIS 5 HA HIS 5 -4.454 -5.329 1.786 34 HB2 HIS 5 HB2 HIS 5 -4.317 -5.646 4.229 35 HB3 HIS 5 HB3 HIS 5 -3.613 -6.995 3.355 36 HD1 HIS 5 HD1 HIS 5 -2.939 -4.654 6.038 37 HD2 HIS 5 HD2 HIS 5 -0.714 -7.002 3.435 38 HE1 HIS 5 HE1 HIS 5 -0.629 -4.748 7.023 39 HE2 HIS 5 HE2 HIS 5 0.733 -6.086 5.380 40 H VAL 6 H VAL 6 -1.775 -3.888 3.520 41 HA VAL 6 HA VAL 6 -1.310 -1.784 4.217 42 HB VAL 6 HB VAL 6 -2.162 -0.496 1.743 43 HG11 VAL 6 HG11 VAL 6 0.128 0.236 1.712 44 HG12 VAL 6 HG12 VAL 6 0.559 -0.951 2.945 45 HG13 VAL 6 HG13 VAL 6 -0.515 0.389 3.347 46 HG21 VAL 6 HG21 VAL 6 -0.281 -2.842 1.543 47 HG22 VAL 6 HG22 VAL 6 -0.602 -1.659 0.275 48 HG23 VAL 6 HG23 VAL 6 -1.886 -2.737 0.822 49 H HIS 7 H HIS 7 -2.261 0.709 3.387 50 HA HIS 7 HA HIS 7 -4.852 0.853 4.725 51 HB2 HIS 7 HB2 HIS 7 -3.155 2.343 5.586 52 HB3 HIS 7 HB3 HIS 7 -2.811 2.951 3.977 53 HD1 HIS 7 HD1 HIS 7 -5.498 3.087 6.623 54 HD2 HIS 7 HD2 HIS 7 -4.278 5.103 3.204 55 HE1 HIS 7 HE1 HIS 7 -6.891 5.175 6.542 56 HE2 HIS 7 HE2 HIS 7 -5.951 6.487 4.608 57 H ARG 8 H ARG 8 -3.356 2.528 1.939 58 HA ARG 8 HA ARG 8 -5.912 3.129 0.807 59 HB2 ARG 8 HB2 ARG 8 -3.218 3.321 -0.535 60 HB3 ARG 8 HB3 ARG 8 -4.689 4.146 -1.003 61 HG2 ARG 8 HG2 ARG 8 -4.580 5.322 1.231 62 HG3 ARG 8 HG3 ARG 8 -2.943 4.659 1.364 63 HD2 ARG 8 HD2 ARG 8 -2.296 5.715 -0.690 64 HD3 ARG 8 HD3 ARG 8 -3.939 6.294 -0.945 65 HE ARG 8 HE ARG 8 -3.001 7.266 1.518 66 HH11 ARG 8 HH11 ARG 8 -2.466 7.631 -1.913 67 HH12 ARG 8 HH12 ARG 8 -1.916 9.272 -1.788 68 HH21 ARG 8 HH21 ARG 8 -2.283 9.428 1.698 69 HH22 ARG 8 HH22 ARG 8 -1.850 10.310 0.269 70 HA PRO 9 HA PRO 9 -5.959 -0.347 -2.021 71 HB2 PRO 9 HB2 PRO 9 -8.006 0.386 -3.558 72 HB3 PRO 9 HB3 PRO 9 -8.253 -0.025 -1.858 73 HG2 PRO 9 HG2 PRO 9 -8.222 2.638 -3.178 74 HG3 PRO 9 HG3 PRO 9 -9.147 2.087 -1.771 75 HD2 PRO 9 HD2 PRO 9 -6.733 3.575 -1.760 76 HD3 PRO 9 HD3 PRO 9 -7.548 2.851 -0.362 77 H ASP 10 H ASP 10 -4.959 2.752 -2.748 78 HA ASP 10 HA ASP 10 -4.591 2.228 -5.607 79 HB2 ASP 10 HB2 ASP 10 -4.231 4.651 -5.807 80 HB3 ASP 10 HB3 ASP 10 -5.786 4.287 -5.071 81 H TRP 11 H TRP 11 -2.852 2.223 -2.694 82 HA TRP 11 HA TRP 11 -0.359 2.679 -4.179 83 HB2 TRP 11 HB2 TRP 11 0.634 3.621 -2.234 84 HB3 TRP 11 HB3 TRP 11 -0.953 4.339 -2.378 85 HD1 TRP 11 HD1 TRP 11 -1.733 1.168 -0.864 86 HE1 TRP 11 HE1 TRP 11 -1.813 1.339 1.676 87 HE3 TRP 11 HE3 TRP 11 0.605 5.659 -0.293 88 HZ2 TRP 11 HZ2 TRP 11 -0.991 3.153 3.697 89 HZ3 TRP 11 HZ3 TRP 11 0.918 6.547 1.975 90 HH2 TRP 11 HH2 TRP 11 0.132 5.314 3.927 91 HA PRO 12 HA PRO 12 0.905 -1.434 -3.213 92 HB2 PRO 12 HB2 PRO 12 3.557 -1.257 -2.876 93 HB3 PRO 12 HB3 PRO 12 2.805 -0.926 -4.439 94 HG2 PRO 12 HG2 PRO 12 3.729 1.006 -2.345 95 HG3 PRO 12 HG3 PRO 12 3.969 1.066 -4.087 96 HD2 PRO 12 HD2 PRO 12 2.041 2.484 -2.812 97 HD3 PRO 12 HD3 PRO 12 1.880 1.915 -4.483 98 H CYS 13 H CYS 13 2.769 -2.551 -1.633 99 HA CYS 13 HA CYS 13 1.843 -1.865 1.042 100 HB2 CYS 13 HB2 CYS 13 2.646 -4.074 1.703 101 HB3 CYS 13 HB3 CYS 13 1.525 -4.178 0.349 102 H TRP 14 H TRP 14 4.082 -0.556 -0.584 103 HA TRP 14 HA TRP 14 6.061 -0.551 1.560 104 HB2 TRP 14 HB2 TRP 14 7.889 -0.550 -0.237 105 HB3 TRP 14 HB3 TRP 14 7.104 -2.086 0.114 106 HD1 TRP 14 HD1 TRP 14 5.497 -3.083 -1.762 107 HE1 TRP 14 HE1 TRP 14 5.341 -2.669 -4.295 108 HE3 TRP 14 HE3 TRP 14 8.115 1.268 -1.997 109 HZ2 TRP 14 HZ2 TRP 14 6.205 -0.704 -6.148 110 HZ3 TRP 14 HZ3 TRP 14 8.386 2.378 -4.162 111 HH2 TRP 14 HH2 TRP 14 7.454 1.407 -6.200 112 H TYR 15 H TYR 15 5.230 0.892 -1.576 113 HA TYR 15 HA TYR 15 5.505 2.970 -2.425 114 HB2 TYR 15 HB2 TYR 15 4.291 4.735 -0.963 115 HB3 TYR 15 HB3 TYR 15 3.378 3.390 -1.625 116 HD1 TYR 15 HD1 TYR 15 4.555 4.982 1.439 117 HD2 TYR 15 HD2 TYR 15 2.711 1.529 -0.215 118 HE1 TYR 15 HE1 TYR 15 3.806 4.311 3.683 119 HE2 TYR 15 HE2 TYR 15 1.966 0.852 2.000 120 HH TYR 15 HH TYR 15 2.592 1.220 4.355 121 H ARG 16 H ARG 16 7.672 3.299 -2.520 122 HA ARG 16 HA ARG 16 8.857 4.934 -0.390 123 HB2 ARG 16 HB2 ARG 16 10.199 2.554 -1.695 124 HB3 ARG 16 HB3 ARG 16 10.889 3.586 -0.451 125 HG2 ARG 16 HG2 ARG 16 9.369 2.782 1.186 126 HG3 ARG 16 HG3 ARG 16 8.399 1.958 -0.036 127 HD2 ARG 16 HD2 ARG 16 9.767 0.359 1.165 128 HD3 ARG 16 HD3 ARG 16 10.289 0.468 -0.518 129 HE ARG 16 HE ARG 16 11.944 2.199 0.663 130 HH11 ARG 16 HH11 ARG 16 11.016 -1.049 1.592 131 HH12 ARG 16 HH12 ARG 16 12.512 -1.368 2.414 132 HH21 ARG 16 HH21 ARG 16 13.917 1.759 1.724 133 HH22 ARG 16 HH22 ARG 16 14.156 0.217 2.487 Start of MODEL 13 1 H2 PRO 1 HT1 PRO 1 -2.146 -1.777 -8.140 2 H3 PRO 1 HT2 PRO 1 -0.990 -1.253 -9.171 3 HA PRO 1 HA PRO 1 0.374 -2.513 -8.209 4 HB2 PRO 1 HB2 PRO 1 0.373 -1.409 -5.528 5 HB3 PRO 1 HB3 PRO 1 1.624 -1.309 -6.774 6 HG2 PRO 1 HG2 PRO 1 0.123 0.823 -6.017 7 HG3 PRO 1 HG3 PRO 1 0.782 0.626 -7.653 8 HD2 PRO 1 HD2 PRO 1 -1.995 0.055 -6.649 9 HD3 PRO 1 HD3 PRO 1 -1.492 0.873 -8.140 10 H SER 2 H SER 2 0.729 -4.243 -6.701 11 HA SER 2 HA SER 2 -1.642 -5.624 -6.053 12 HB2 SER 2 HB2 SER 2 1.180 -6.194 -5.123 13 HB3 SER 2 HB3 SER 2 -0.167 -7.332 -5.146 14 HG SER 2 HG SER 2 -0.219 -7.067 -7.442 15 H ILE 3 H ILE 3 -2.949 -4.954 -4.495 16 HA ILE 3 HA ILE 3 -2.042 -3.677 -2.092 17 HB ILE 3 HB ILE 3 -4.757 -4.879 -2.630 18 HG12 ILE 3 HG12 ILE 3 -3.898 -2.011 -3.057 19 HG13 ILE 3 HG13 ILE 3 -4.023 -3.191 -4.358 20 HG21 ILE 3 HG21 ILE 3 -5.529 -3.281 -0.938 21 HG22 ILE 3 HG22 ILE 3 -3.871 -2.734 -0.701 22 HG23 ILE 3 HG23 ILE 3 -4.320 -4.385 -0.278 23 HD11 ILE 3 HD11 ILE 3 -6.401 -3.423 -3.941 24 HD12 ILE 3 HD12 ILE 3 -5.978 -1.740 -4.238 25 HD13 ILE 3 HD13 ILE 3 -6.288 -2.292 -2.594 26 H HCS 4 H HCS 4 -0.682 -5.048 -1.049 27 HCA HCS 4 HA HCS 4 -1.223 -7.793 -0.574 28 HB2 HCS 4 HB1 HCS 4 0.661 -6.000 0.961 29 HB3 HCS 4 HB2 HCS 4 0.723 -7.752 0.859 30 HG2 HCS 4 HG1 HCS 4 1.194 -7.561 -1.553 31 HG3 HCS 4 HG2 HCS 4 1.212 -5.811 -1.388 32 H HIS 5 H HIS 5 -1.293 -4.948 1.518 33 HA HIS 5 HA HIS 5 -3.606 -5.604 2.924 34 HB2 HIS 5 HB2 HIS 5 -2.684 -6.285 5.115 35 HB3 HIS 5 HB3 HIS 5 -2.346 -7.464 3.861 36 HD1 HIS 5 HD1 HIS 5 -0.727 -5.440 6.430 37 HD2 HIS 5 HD2 HIS 5 0.400 -7.438 2.971 38 HE1 HIS 5 HE1 HIS 5 1.766 -5.717 6.591 39 HE2 HIS 5 HE2 HIS 5 2.444 -6.841 4.439 40 H VAL 6 H VAL 6 -2.734 -3.401 1.759 41 HA VAL 6 HA VAL 6 -1.360 -1.718 3.716 42 HB VAL 6 HB VAL 6 -1.913 -0.428 1.182 43 HG11 VAL 6 HG11 VAL 6 -0.275 0.372 2.781 44 HG12 VAL 6 HG12 VAL 6 0.505 -0.037 1.254 45 HG13 VAL 6 HG13 VAL 6 0.638 -1.130 2.630 46 HG21 VAL 6 HG21 VAL 6 -0.350 -3.001 1.108 47 HG22 VAL 6 HG22 VAL 6 -0.372 -1.789 -0.174 48 HG23 VAL 6 HG23 VAL 6 -1.849 -2.655 0.250 49 H HIS 7 H HIS 7 -2.043 0.644 3.671 50 HA HIS 7 HA HIS 7 -4.711 0.920 4.533 51 HB2 HIS 7 HB2 HIS 7 -2.995 2.361 5.412 52 HB3 HIS 7 HB3 HIS 7 -2.606 2.957 3.808 53 HD1 HIS 7 HD1 HIS 7 -5.266 3.244 6.477 54 HD2 HIS 7 HD2 HIS 7 -4.076 5.103 2.950 55 HE1 HIS 7 HE1 HIS 7 -6.650 5.339 6.319 56 HE2 HIS 7 HE2 HIS 7 -5.957 6.421 4.151 57 H ARG 8 H ARG 8 -3.207 2.610 1.741 58 HA ARG 8 HA ARG 8 -5.749 3.292 0.651 59 HB2 ARG 8 HB2 ARG 8 -3.070 3.303 -0.736 60 HB3 ARG 8 HB3 ARG 8 -4.508 4.145 -1.261 61 HG2 ARG 8 HG2 ARG 8 -4.368 5.526 0.816 62 HG3 ARG 8 HG3 ARG 8 -2.801 4.753 1.128 63 HD2 ARG 8 HD2 ARG 8 -1.949 5.529 -0.982 64 HD3 ARG 8 HD3 ARG 8 -3.517 6.211 -1.397 65 HE ARG 8 HE ARG 8 -2.461 7.311 1.016 66 HH11 ARG 8 HH11 ARG 8 -2.337 7.511 -2.478 67 HH12 ARG 8 HH12 ARG 8 -1.732 9.133 -2.493 68 HH21 ARG 8 HH21 ARG 8 -1.658 9.454 0.997 69 HH22 ARG 8 HH22 ARG 8 -1.348 10.236 -0.519 70 HA PRO 9 HA PRO 9 -6.002 -0.186 -2.214 71 HB2 PRO 9 HB2 PRO 9 -8.095 0.634 -3.653 72 HB3 PRO 9 HB3 PRO 9 -8.289 0.181 -1.957 73 HG2 PRO 9 HG2 PRO 9 -8.277 2.869 -3.205 74 HG3 PRO 9 HG3 PRO 9 -9.109 2.309 -1.747 75 HD2 PRO 9 HD2 PRO 9 -6.633 3.728 -1.905 76 HD3 PRO 9 HD3 PRO 9 -7.407 3.075 -0.455 77 H ASP 10 H ASP 10 -4.724 2.710 -2.749 78 HA ASP 10 HA ASP 10 -4.639 2.569 -5.676 79 HB2 ASP 10 HB2 ASP 10 -5.559 4.642 -4.886 80 HB3 ASP 10 HB3 ASP 10 -4.243 4.855 -3.739 81 H TRP 11 H TRP 11 -2.732 2.320 -2.827 82 HA TRP 11 HA TRP 11 -0.282 2.703 -4.394 83 HB2 TRP 11 HB2 TRP 11 0.798 3.573 -2.448 84 HB3 TRP 11 HB3 TRP 11 -0.760 4.358 -2.565 85 HD1 TRP 11 HD1 TRP 11 -1.619 1.181 -1.091 86 HE1 TRP 11 HE1 TRP 11 -1.684 1.332 1.456 87 HE3 TRP 11 HE3 TRP 11 0.861 5.603 -0.478 88 HZ2 TRP 11 HZ2 TRP 11 -0.804 3.083 3.471 89 HZ3 TRP 11 HZ3 TRP 11 1.212 6.438 1.809 90 HH2 TRP 11 HH2 TRP 11 0.390 5.194 3.735 91 HA PRO 12 HA PRO 12 0.967 -1.438 -3.493 92 HB2 PRO 12 HB2 PRO 12 3.625 -1.269 -3.241 93 HB3 PRO 12 HB3 PRO 12 2.829 -0.914 -4.778 94 HG2 PRO 12 HG2 PRO 12 3.816 0.980 -2.682 95 HG3 PRO 12 HG3 PRO 12 4.017 1.067 -4.424 96 HD2 PRO 12 HD2 PRO 12 2.128 2.469 -3.086 97 HD3 PRO 12 HD3 PRO 12 1.915 1.926 -4.760 98 H CYS 13 H CYS 13 2.718 -2.660 -1.973 99 HA CYS 13 HA CYS 13 1.918 -1.960 0.739 100 HB2 CYS 13 HB2 CYS 13 2.725 -4.178 1.350 101 HB3 CYS 13 HB3 CYS 13 1.578 -4.269 0.019 102 H TRP 14 H TRP 14 4.141 -0.760 -1.022 103 HA TRP 14 HA TRP 14 6.129 -0.701 1.118 104 HB2 TRP 14 HB2 TRP 14 7.908 -0.627 -0.726 105 HB3 TRP 14 HB3 TRP 14 7.177 -2.183 -0.359 106 HD1 TRP 14 HD1 TRP 14 5.492 -3.190 -2.182 107 HE1 TRP 14 HE1 TRP 14 5.293 -2.799 -4.714 108 HE3 TRP 14 HE3 TRP 14 8.158 1.133 -2.504 109 HZ2 TRP 14 HZ2 TRP 14 6.152 -0.865 -6.604 110 HZ3 TRP 14 HZ3 TRP 14 8.421 2.207 -4.696 111 HH2 TRP 14 HH2 TRP 14 7.431 1.226 -6.703 112 H TYR 15 H TYR 15 5.312 0.741 -2.013 113 HA TYR 15 HA TYR 15 5.490 2.777 -2.902 114 HB2 TYR 15 HB2 TYR 15 4.570 4.683 -1.360 115 HB3 TYR 15 HB3 TYR 15 3.515 3.441 -1.996 116 HD1 TYR 15 HD1 TYR 15 4.765 5.021 0.998 117 HD2 TYR 15 HD2 TYR 15 2.877 1.526 -0.523 118 HE1 TYR 15 HE1 TYR 15 4.013 4.446 3.266 119 HE2 TYR 15 HE2 TYR 15 2.132 0.945 1.724 120 HH TYR 15 HH TYR 15 2.917 1.444 4.136 121 H ARG 16 H ARG 16 6.528 3.668 0.409 122 HA ARG 16 HA ARG 16 8.493 4.515 1.177 123 HB2 ARG 16 HB2 ARG 16 9.590 3.227 -1.328 124 HB3 ARG 16 HB3 ARG 16 10.553 3.770 0.039 125 HG2 ARG 16 HG2 ARG 16 9.671 2.106 1.450 126 HG3 ARG 16 HG3 ARG 16 8.371 1.732 0.321 127 HD2 ARG 16 HD2 ARG 16 9.964 0.829 -1.258 128 HD3 ARG 16 HD3 ARG 16 11.306 1.263 -0.198 129 HE ARG 16 HE ARG 16 9.551 -0.374 1.229 130 HH11 ARG 16 HH11 ARG 16 11.729 -0.602 -1.508 131 HH12 ARG 16 HH12 ARG 16 12.037 -2.296 -1.280 132 HH21 ARG 16 HH21 ARG 16 9.948 -2.591 1.522 133 HH22 ARG 16 HH22 ARG 16 11.039 -3.424 0.461 Start of MODEL 14 1 H2 PRO 1 HT1 PRO 1 -3.362 -2.077 -7.623 2 H3 PRO 1 HT2 PRO 1 -2.442 -1.217 -8.661 3 HA PRO 1 HA PRO 1 -0.848 -2.503 -8.269 4 HB2 PRO 1 HB2 PRO 1 -0.473 -2.094 -5.415 5 HB3 PRO 1 HB3 PRO 1 0.549 -1.574 -6.763 6 HG2 PRO 1 HG2 PRO 1 -0.933 0.155 -5.284 7 HG3 PRO 1 HG3 PRO 1 -0.537 0.425 -6.990 8 HD2 PRO 1 HD2 PRO 1 -3.070 -0.623 -5.774 9 HD3 PRO 1 HD3 PRO 1 -2.862 0.560 -7.076 10 H SER 2 H SER 2 0.044 -4.200 -6.460 11 HA SER 2 HA SER 2 -1.742 -6.338 -6.570 12 HB2 SER 2 HB2 SER 2 0.617 -6.027 -4.700 13 HB3 SER 2 HB3 SER 2 -0.111 -7.539 -5.234 14 HG SER 2 HG SER 2 1.059 -7.438 -6.961 15 H ILE 3 H ILE 3 -1.105 -4.007 -4.020 16 HA ILE 3 HA ILE 3 -1.992 -3.645 -1.963 17 HB ILE 3 HB ILE 3 -4.427 -5.099 -2.983 18 HG12 ILE 3 HG12 ILE 3 -3.789 -2.150 -3.179 19 HG13 ILE 3 HG13 ILE 3 -3.712 -3.278 -4.529 20 HG21 ILE 3 HG21 ILE 3 -4.377 -4.681 -0.569 21 HG22 ILE 3 HG22 ILE 3 -5.641 -3.749 -1.374 22 HG23 ILE 3 HG23 ILE 3 -4.141 -2.960 -0.882 23 HD11 ILE 3 HD11 ILE 3 -6.184 -2.611 -2.947 24 HD12 ILE 3 HD12 ILE 3 -6.099 -3.695 -4.333 25 HD13 ILE 3 HD13 ILE 3 -5.777 -1.972 -4.538 26 H HCS 4 H HCS 4 -0.470 -5.037 -1.043 27 HCA HCS 4 HA HCS 4 -0.926 -7.813 -0.650 28 HB2 HCS 4 HB1 HCS 4 0.919 -5.987 0.898 29 HB3 HCS 4 HB2 HCS 4 1.037 -7.735 0.782 30 HG2 HCS 4 HG1 HCS 4 1.484 -7.523 -1.620 31 HG3 HCS 4 HG2 HCS 4 1.391 -5.778 -1.473 32 H HIS 5 H HIS 5 -1.218 -4.979 1.404 33 HA HIS 5 HA HIS 5 -3.401 -5.800 2.900 34 HB2 HIS 5 HB2 HIS 5 -2.294 -6.259 5.101 35 HB3 HIS 5 HB3 HIS 5 -2.067 -7.527 3.908 36 HD1 HIS 5 HD1 HIS 5 -0.210 -4.914 5.841 37 HD2 HIS 5 HD2 HIS 5 0.586 -7.906 3.071 38 HE1 HIS 5 HE1 HIS 5 2.286 -5.213 5.863 39 HE2 HIS 5 HE2 HIS 5 2.716 -7.153 4.320 40 H VAL 6 H VAL 6 -2.792 -3.543 1.694 41 HA VAL 6 HA VAL 6 -1.504 -1.765 3.627 42 HB VAL 6 HB VAL 6 -2.033 -0.450 1.149 43 HG11 VAL 6 HG11 VAL 6 0.402 -0.144 1.201 44 HG12 VAL 6 HG12 VAL 6 0.511 -1.300 2.532 45 HG13 VAL 6 HG13 VAL 6 -0.353 0.226 2.751 46 HG21 VAL 6 HG21 VAL 6 -2.054 -2.634 0.116 47 HG22 VAL 6 HG22 VAL 6 -0.546 -3.063 0.929 48 HG23 VAL 6 HG23 VAL 6 -0.558 -1.792 -0.300 49 H HIS 7 H HIS 7 -2.350 0.530 3.580 50 HA HIS 7 HA HIS 7 -5.104 0.554 4.290 51 HB2 HIS 7 HB2 HIS 7 -3.588 1.998 5.461 52 HB3 HIS 7 HB3 HIS 7 -3.064 2.748 3.964 53 HD1 HIS 7 HD1 HIS 7 -6.104 2.611 6.225 54 HD2 HIS 7 HD2 HIS 7 -4.450 4.944 3.207 55 HE1 HIS 7 HE1 HIS 7 -7.500 4.699 6.149 56 HE2 HIS 7 HE2 HIS 7 -6.579 6.029 4.220 57 H ARG 8 H ARG 8 -3.431 2.503 1.763 58 HA ARG 8 HA ARG 8 -5.934 3.113 0.502 59 HB2 ARG 8 HB2 ARG 8 -3.176 3.524 -0.661 60 HB3 ARG 8 HB3 ARG 8 -4.649 4.362 -1.101 61 HG2 ARG 8 HG2 ARG 8 -4.658 5.300 1.249 62 HG3 ARG 8 HG3 ARG 8 -3.021 4.649 1.387 63 HD2 ARG 8 HD2 ARG 8 -2.287 5.954 -0.491 64 HD3 ARG 8 HD3 ARG 8 -3.928 6.536 -0.761 65 HE ARG 8 HE ARG 8 -3.455 7.367 1.742 66 HH11 ARG 8 HH11 ARG 8 -1.560 7.629 -1.190 67 HH12 ARG 8 HH12 ARG 8 -0.778 9.103 -0.711 68 HH21 ARG 8 HH21 ARG 8 -2.452 9.332 2.360 69 HH22 ARG 8 HH22 ARG 8 -1.306 10.080 1.294 70 HA PRO 9 HA PRO 9 -5.729 -0.213 -2.467 71 HB2 PRO 9 HB2 PRO 9 -7.702 0.554 -4.097 72 HB3 PRO 9 HB3 PRO 9 -8.033 0.068 -2.427 73 HG2 PRO 9 HG2 PRO 9 -7.968 2.781 -3.636 74 HG3 PRO 9 HG3 PRO 9 -8.967 2.166 -2.309 75 HD2 PRO 9 HD2 PRO 9 -6.584 3.686 -2.097 76 HD3 PRO 9 HD3 PRO 9 -7.452 2.888 -0.776 77 H ASP 10 H ASP 10 -4.774 2.931 -3.047 78 HA ASP 10 HA ASP 10 -4.264 2.548 -5.905 79 HB2 ASP 10 HB2 ASP 10 -4.189 5.027 -4.176 80 HB3 ASP 10 HB3 ASP 10 -3.789 5.001 -5.888 81 H TRP 11 H TRP 11 -2.686 2.586 -2.865 82 HA TRP 11 HA TRP 11 -0.110 3.096 -4.164 83 HB2 TRP 11 HB2 TRP 11 0.757 3.848 -2.075 84 HB3 TRP 11 HB3 TRP 11 -0.828 4.568 -2.246 85 HD1 TRP 11 HD1 TRP 11 -1.702 1.281 -1.106 86 HE1 TRP 11 HE1 TRP 11 -1.946 1.210 1.441 87 HE3 TRP 11 HE3 TRP 11 0.659 5.657 0.067 88 HZ2 TRP 11 HZ2 TRP 11 -1.246 2.808 3.674 89 HZ3 TRP 11 HZ3 TRP 11 0.822 6.314 2.428 90 HH2 TRP 11 HH2 TRP 11 -0.108 4.911 4.186 91 HA PRO 12 HA PRO 12 1.161 -1.068 -3.522 92 HB2 PRO 12 HB2 PRO 12 3.790 -0.892 -3.110 93 HB3 PRO 12 HB3 PRO 12 3.075 -0.369 -4.640 94 HG2 PRO 12 HG2 PRO 12 3.896 1.282 -2.279 95 HG3 PRO 12 HG3 PRO 12 4.213 1.564 -3.990 96 HD2 PRO 12 HD2 PRO 12 2.203 2.786 -2.628 97 HD3 PRO 12 HD3 PRO 12 2.129 2.445 -4.368 98 H CYS 13 H CYS 13 2.935 -2.339 -1.973 99 HA CYS 13 HA CYS 13 1.935 -1.883 0.738 100 HB2 CYS 13 HB2 CYS 13 2.698 -4.160 1.202 101 HB3 CYS 13 HB3 CYS 13 1.635 -4.118 -0.202 102 H TRP 14 H TRP 14 4.193 -0.432 -0.696 103 HA TRP 14 HA TRP 14 6.148 -0.695 1.456 104 HB2 TRP 14 HB2 TRP 14 7.983 -0.458 -0.317 105 HB3 TRP 14 HB3 TRP 14 7.210 -2.028 -0.148 106 HD1 TRP 14 HD1 TRP 14 5.612 -2.829 -2.134 107 HE1 TRP 14 HE1 TRP 14 5.488 -2.152 -4.609 108 HE3 TRP 14 HE3 TRP 14 8.219 1.544 -1.896 109 HZ2 TRP 14 HZ2 TRP 14 6.349 -0.020 -6.244 110 HZ3 TRP 14 HZ3 TRP 14 8.509 2.858 -3.948 111 HH2 TRP 14 HH2 TRP 14 7.595 2.089 -6.081 112 H TYR 15 H TYR 15 5.397 1.122 -1.485 113 HA TYR 15 HA TYR 15 5.776 3.279 -2.066 114 HB2 TYR 15 HB2 TYR 15 4.390 4.854 -0.569 115 HB3 TYR 15 HB3 TYR 15 3.570 3.538 -1.394 116 HD1 TYR 15 HD1 TYR 15 4.469 4.920 1.855 117 HD2 TYR 15 HD2 TYR 15 2.891 1.539 -0.175 118 HE1 TYR 15 HE1 TYR 15 3.609 4.051 3.985 119 HE2 TYR 15 HE2 TYR 15 2.031 0.668 1.926 120 HH TYR 15 HH TYR 15 2.429 0.862 4.312 121 H ARG 16 H ARG 16 7.963 3.562 -1.897 122 HA ARG 16 HA ARG 16 8.926 4.715 0.638 123 HB2 ARG 16 HB2 ARG 16 10.403 3.045 -1.402 124 HB3 ARG 16 HB3 ARG 16 11.152 3.813 -0.005 125 HG2 ARG 16 HG2 ARG 16 10.145 2.388 1.494 126 HG3 ARG 16 HG3 ARG 16 8.829 1.976 0.386 127 HD2 ARG 16 HD2 ARG 16 10.353 0.703 -0.994 128 HD3 ARG 16 HD3 ARG 16 11.717 1.182 0.013 129 HE ARG 16 HE ARG 16 10.164 -0.037 1.801 130 HH11 ARG 16 HH11 ARG 16 11.068 -0.994 -1.446 131 HH12 ARG 16 HH12 ARG 16 11.024 -2.691 -1.091 132 HH21 ARG 16 HH21 ARG 16 10.090 -2.262 2.266 133 HH22 ARG 16 HH22 ARG 16 10.458 -3.415 1.020 Start of MODEL 15 1 H2 PRO 1 HT1 PRO 1 -1.878 -2.527 -8.438 2 H3 PRO 1 HT2 PRO 1 -0.707 -1.870 -9.367 3 HA PRO 1 HA PRO 1 0.625 -1.590 -7.762 4 HB2 PRO 1 HB2 PRO 1 -0.782 -0.854 -5.455 5 HB3 PRO 1 HB3 PRO 1 0.083 0.234 -6.551 6 HG2 PRO 1 HG2 PRO 1 -2.811 -0.464 -6.471 7 HG3 PRO 1 HG3 PRO 1 -2.036 1.075 -6.891 8 HD2 PRO 1 HD2 PRO 1 -3.050 -0.490 -8.796 9 HD3 PRO 1 HD3 PRO 1 -1.522 0.369 -9.053 10 H SER 2 H SER 2 1.232 -2.671 -5.695 11 HA SER 2 HA SER 2 -0.021 -5.272 -5.602 12 HB2 SER 2 HB2 SER 2 1.900 -5.700 -3.940 13 HB3 SER 2 HB3 SER 2 2.334 -5.382 -5.621 14 HG SER 2 HG SER 2 3.624 -4.171 -4.196 15 H ILE 3 H ILE 3 -1.980 -5.004 -4.583 16 HA ILE 3 HA ILE 3 -2.084 -3.755 -1.960 17 HB ILE 3 HB ILE 3 -4.320 -5.258 -3.304 18 HG12 ILE 3 HG12 ILE 3 -3.660 -2.313 -3.542 19 HG13 ILE 3 HG13 ILE 3 -3.455 -3.504 -4.823 20 HG21 ILE 3 HG21 ILE 3 -5.743 -3.812 -1.920 21 HG22 ILE 3 HG22 ILE 3 -4.303 -3.070 -1.230 22 HG23 ILE 3 HG23 ILE 3 -4.641 -4.774 -0.938 23 HD11 ILE 3 HD11 ILE 3 -6.070 -2.694 -3.572 24 HD12 ILE 3 HD12 ILE 3 -5.865 -3.890 -4.851 25 HD13 ILE 3 HD13 ILE 3 -5.472 -2.197 -5.155 26 H HCS 4 H HCS 4 -0.635 -5.156 -0.950 27 HCA HCS 4 HA HCS 4 -1.222 -7.971 -0.676 28 HB2 HCS 4 HB1 HCS 4 0.752 -6.330 0.915 29 HB3 HCS 4 HB2 HCS 4 0.782 -8.062 0.648 30 HG2 HCS 4 HG1 HCS 4 1.278 -7.724 -1.687 31 HG3 HCS 4 HG2 HCS 4 1.159 -5.981 -1.485 32 H HIS 5 H HIS 5 -1.330 -5.086 1.287 33 HA HIS 5 HA HIS 5 -3.487 -5.625 2.863 34 HB2 HIS 5 HB2 HIS 5 -2.578 -6.355 5.023 35 HB3 HIS 5 HB3 HIS 5 -2.274 -7.556 3.785 36 HD1 HIS 5 HD1 HIS 5 -0.600 -5.604 6.365 37 HD2 HIS 5 HD2 HIS 5 0.484 -7.609 2.897 38 HE1 HIS 5 HE1 HIS 5 1.896 -5.874 6.500 39 HE2 HIS 5 HE2 HIS 5 2.548 -6.977 4.330 40 H VAL 6 H VAL 6 -3.493 -3.448 2.184 41 HA VAL 6 HA VAL 6 -1.694 -1.724 3.731 42 HB VAL 6 HB VAL 6 -2.334 -0.430 1.276 43 HG11 VAL 6 HG11 VAL 6 0.245 -1.406 2.499 44 HG12 VAL 6 HG12 VAL 6 -0.505 0.176 2.742 45 HG13 VAL 6 HG13 VAL 6 0.126 -0.273 1.155 46 HG21 VAL 6 HG21 VAL 6 -2.536 -2.663 0.319 47 HG22 VAL 6 HG22 VAL 6 -0.956 -3.088 0.974 48 HG23 VAL 6 HG23 VAL 6 -1.087 -1.848 -0.274 49 H HIS 7 H HIS 7 -2.444 0.612 3.705 50 HA HIS 7 HA HIS 7 -5.162 0.772 4.541 51 HB2 HIS 7 HB2 HIS 7 -3.542 2.156 5.638 52 HB3 HIS 7 HB3 HIS 7 -3.026 2.864 4.115 53 HD1 HIS 7 HD1 HIS 7 -5.991 2.888 6.471 54 HD2 HIS 7 HD2 HIS 7 -4.337 5.118 3.385 55 HE1 HIS 7 HE1 HIS 7 -7.329 5.013 6.388 56 HE2 HIS 7 HE2 HIS 7 -6.162 6.437 4.667 57 H ARG 8 H ARG 8 -3.480 2.539 1.906 58 HA ARG 8 HA ARG 8 -5.991 3.235 0.711 59 HB2 ARG 8 HB2 ARG 8 -3.273 3.510 -0.555 60 HB3 ARG 8 HB3 ARG 8 -4.717 4.418 -0.930 61 HG2 ARG 8 HG2 ARG 8 -4.558 5.203 1.524 62 HG3 ARG 8 HG3 ARG 8 -2.882 4.672 1.388 63 HD2 ARG 8 HD2 ARG 8 -4.278 6.693 -0.337 64 HD3 ARG 8 HD3 ARG 8 -3.067 7.025 0.888 65 HE ARG 8 HE ARG 8 -1.721 5.403 -0.758 66 HH11 ARG 8 HH11 ARG 8 -3.733 8.189 -1.391 67 HH12 ARG 8 HH12 ARG 8 -2.822 8.699 -2.778 68 HH21 ARG 8 HH21 ARG 8 -0.488 6.093 -2.590 69 HH22 ARG 8 HH22 ARG 8 -0.976 7.522 -3.441 70 HA PRO 9 HA PRO 9 -6.020 -0.148 -2.215 71 HB2 PRO 9 HB2 PRO 9 -8.131 0.637 -3.663 72 HB3 PRO 9 HB3 PRO 9 -8.316 0.116 -1.986 73 HG2 PRO 9 HG2 PRO 9 -8.446 2.832 -3.142 74 HG3 PRO 9 HG3 PRO 9 -9.210 2.192 -1.679 75 HD2 PRO 9 HD2 PRO 9 -6.805 3.734 -1.875 76 HD3 PRO 9 HD3 PRO 9 -7.533 3.046 -0.415 77 H ASP 10 H ASP 10 -4.865 2.821 -2.758 78 HA ASP 10 HA ASP 10 -4.696 2.603 -5.683 79 HB2 ASP 10 HB2 ASP 10 -5.751 4.658 -4.792 80 HB3 ASP 10 HB3 ASP 10 -4.272 5.019 -3.911 81 H TRP 11 H TRP 11 -2.906 2.445 -2.788 82 HA TRP 11 HA TRP 11 -0.405 2.856 -4.255 83 HB2 TRP 11 HB2 TRP 11 0.613 3.596 -2.223 84 HB3 TRP 11 HB3 TRP 11 -0.937 4.404 -2.351 85 HD1 TRP 11 HD1 TRP 11 -1.827 1.135 -1.091 86 HE1 TRP 11 HE1 TRP 11 -2.013 1.150 1.453 87 HE3 TRP 11 HE3 TRP 11 0.550 5.554 -0.122 88 HZ2 TRP 11 HZ2 TRP 11 -1.252 2.800 3.613 89 HZ3 TRP 11 HZ3 TRP 11 0.771 6.280 2.215 90 HH2 TRP 11 HH2 TRP 11 -0.104 4.920 4.041 91 HA PRO 12 HA PRO 12 0.763 -1.353 -3.499 92 HB2 PRO 12 HB2 PRO 12 3.410 -1.254 -3.191 93 HB3 PRO 12 HB3 PRO 12 2.660 -0.773 -4.717 94 HG2 PRO 12 HG2 PRO 12 3.618 0.946 -2.460 95 HG3 PRO 12 HG3 PRO 12 3.891 1.149 -4.188 96 HD2 PRO 12 HD2 PRO 12 1.978 2.500 -2.816 97 HD3 PRO 12 HD3 PRO 12 1.826 2.088 -4.532 98 H CYS 13 H CYS 13 2.541 -2.617 -1.983 99 HA CYS 13 HA CYS 13 1.616 -2.103 0.733 100 HB2 CYS 13 HB2 CYS 13 2.459 -4.338 1.237 101 HB3 CYS 13 HB3 CYS 13 1.376 -4.367 -0.153 102 H TRP 14 H TRP 14 3.918 -0.724 -0.832 103 HA TRP 14 HA TRP 14 5.884 -0.914 1.325 104 HB2 TRP 14 HB2 TRP 14 7.715 -0.855 -0.458 105 HB3 TRP 14 HB3 TRP 14 6.863 -2.378 -0.245 106 HD1 TRP 14 HD1 TRP 14 5.244 -3.158 -2.190 107 HE1 TRP 14 HE1 TRP 14 5.104 -2.534 -4.679 108 HE3 TRP 14 HE3 TRP 14 8.043 1.101 -2.093 109 HZ2 TRP 14 HZ2 TRP 14 6.044 -0.480 -6.373 110 HZ3 TRP 14 HZ3 TRP 14 8.362 2.350 -4.178 111 HH2 TRP 14 HH2 TRP 14 7.386 1.571 -6.281 112 H TYR 15 H TYR 15 5.067 0.766 -1.678 113 HA TYR 15 HA TYR 15 5.491 2.875 -2.398 114 HB2 TYR 15 HB2 TYR 15 4.279 4.583 -0.881 115 HB3 TYR 15 HB3 TYR 15 3.356 3.300 -1.642 116 HD1 TYR 15 HD1 TYR 15 4.368 4.754 1.533 117 HD2 TYR 15 HD2 TYR 15 2.667 1.330 -0.325 118 HE1 TYR 15 HE1 TYR 15 3.508 4.004 3.711 119 HE2 TYR 15 HE2 TYR 15 1.811 0.577 1.830 120 HH TYR 15 HH TYR 15 2.207 0.862 4.191 121 H ARG 16 H ARG 16 7.643 3.140 -2.449 122 HA ARG 16 HA ARG 16 8.862 4.595 -0.200 123 HB2 ARG 16 HB2 ARG 16 10.039 2.296 -1.771 124 HB3 ARG 16 HB3 ARG 16 10.963 3.310 -0.672 125 HG2 ARG 16 HG2 ARG 16 9.784 2.518 1.213 126 HG3 ARG 16 HG3 ARG 16 8.533 1.776 0.208 127 HD2 ARG 16 HD2 ARG 16 10.166 0.146 1.161 128 HD3 ARG 16 HD3 ARG 16 10.061 0.125 -0.600 129 HE ARG 16 HE ARG 16 12.112 1.865 0.039 130 HH11 ARG 16 HH11 ARG 16 11.431 -1.536 0.574 131 HH12 ARG 16 HH12 ARG 16 13.101 -1.995 0.520 132 HH21 ARG 16 HH21 ARG 16 14.284 1.256 -0.055 133 HH22 ARG 16 HH22 ARG 16 14.728 -0.411 0.143 Start of MODEL 16 1 H2 PRO 1 HT1 PRO 1 -2.656 -1.373 -8.223 2 H3 PRO 1 HT2 PRO 1 -1.517 -0.883 -9.279 3 HA PRO 1 HA PRO 1 -0.200 -2.288 -8.476 4 HB2 PRO 1 HB2 PRO 1 -0.060 -1.405 -5.705 5 HB3 PRO 1 HB3 PRO 1 1.180 -1.333 -6.967 6 HG2 PRO 1 HG2 PRO 1 -0.095 0.869 -6.042 7 HG3 PRO 1 HG3 PRO 1 0.498 0.725 -7.707 8 HD2 PRO 1 HD2 PRO 1 -2.292 0.355 -6.650 9 HD3 PRO 1 HD3 PRO 1 -1.750 1.209 -8.105 10 H SER 2 H SER 2 0.216 -3.843 -6.460 11 HA SER 2 HA SER 2 -2.308 -5.225 -6.068 12 HB2 SER 2 HB2 SER 2 0.527 -6.039 -5.405 13 HB3 SER 2 HB3 SER 2 -0.892 -7.070 -5.224 14 HG SER 2 HG SER 2 -0.355 -7.614 -7.196 15 H ILE 3 H ILE 3 -3.365 -5.381 -4.199 16 HA ILE 3 HA ILE 3 -2.365 -3.885 -1.917 17 HB ILE 3 HB ILE 3 -4.998 -5.330 -2.180 18 HG12 ILE 3 HG12 ILE 3 -4.430 -2.396 -2.671 19 HG13 ILE 3 HG13 ILE 3 -4.658 -3.588 -3.949 20 HG21 ILE 3 HG21 ILE 3 -5.711 -3.836 -0.379 21 HG22 ILE 3 HG22 ILE 3 -4.088 -3.142 -0.319 22 HG23 ILE 3 HG23 ILE 3 -4.340 -4.837 0.103 23 HD11 ILE 3 HD11 ILE 3 -6.934 -3.993 -3.167 24 HD12 ILE 3 HD12 ILE 3 -6.679 -2.296 -3.577 25 HD13 ILE 3 HD13 ILE 3 -6.709 -2.801 -1.886 26 H HCS 4 H HCS 4 -0.881 -5.051 -0.816 27 HCA HCS 4 HA HCS 4 -1.199 -7.865 -0.329 28 HB2 HCS 4 HB1 HCS 4 0.703 -5.934 1.012 29 HB3 HCS 4 HB2 HCS 4 0.813 -7.687 1.028 30 HG2 HCS 4 HG1 HCS 4 1.129 -7.637 -1.429 31 HG3 HCS 4 HG2 HCS 4 1.136 -5.882 -1.354 32 H HIS 5 H HIS 5 -1.191 -4.979 1.706 33 HA HIS 5 HA HIS 5 -3.543 -5.532 3.068 34 HB2 HIS 5 HB2 HIS 5 -2.718 -6.126 5.317 35 HB3 HIS 5 HB3 HIS 5 -2.358 -7.371 4.134 36 HD1 HIS 5 HD1 HIS 5 -0.764 -5.180 6.619 37 HD2 HIS 5 HD2 HIS 5 0.410 -7.524 3.400 38 HE1 HIS 5 HE1 HIS 5 1.706 -5.526 6.904 39 HE2 HIS 5 HE2 HIS 5 2.346 -7.117 5.060 40 H VAL 6 H VAL 6 -2.619 -3.410 1.822 41 HA VAL 6 HA VAL 6 -1.247 -1.640 3.686 42 HB VAL 6 HB VAL 6 -1.864 -0.398 1.163 43 HG11 VAL 6 HG11 VAL 6 0.575 -0.099 1.130 44 HG12 VAL 6 HG12 VAL 6 0.699 -1.141 2.549 45 HG13 VAL 6 HG13 VAL 6 -0.162 0.397 2.652 46 HG21 VAL 6 HG21 VAL 6 -1.872 -2.636 0.232 47 HG22 VAL 6 HG22 VAL 6 -0.332 -2.987 1.014 48 HG23 VAL 6 HG23 VAL 6 -0.414 -1.774 -0.266 49 H HIS 7 H HIS 7 -1.968 0.684 3.678 50 HA HIS 7 HA HIS 7 -4.635 0.939 4.515 51 HB2 HIS 7 HB2 HIS 7 -3.000 2.442 5.389 52 HB3 HIS 7 HB3 HIS 7 -2.526 2.965 3.786 53 HD1 HIS 7 HD1 HIS 7 -5.281 3.423 6.321 54 HD2 HIS 7 HD2 HIS 7 -3.970 5.046 2.722 55 HE1 HIS 7 HE1 HIS 7 -6.588 5.552 6.018 56 HE2 HIS 7 HE2 HIS 7 -5.873 6.441 3.777 57 H ARG 8 H ARG 8 -3.102 2.395 1.619 58 HA ARG 8 HA ARG 8 -5.685 2.962 0.477 59 HB2 ARG 8 HB2 ARG 8 -2.949 3.188 -0.777 60 HB3 ARG 8 HB3 ARG 8 -4.437 3.852 -1.415 61 HG2 ARG 8 HG2 ARG 8 -4.559 5.276 0.662 62 HG3 ARG 8 HG3 ARG 8 -2.905 4.730 0.999 63 HD2 ARG 8 HD2 ARG 8 -2.054 5.709 -0.916 64 HD3 ARG 8 HD3 ARG 8 -3.637 5.840 -1.661 65 HE ARG 8 HE ARG 8 -3.031 7.461 0.701 66 HH11 ARG 8 HH11 ARG 8 -3.704 7.215 -2.737 67 HH12 ARG 8 HH12 ARG 8 -3.973 8.924 -2.926 68 HH21 ARG 8 HH21 ARG 8 -3.420 9.704 0.453 69 HH22 ARG 8 HH22 ARG 8 -3.823 10.338 -1.112 70 HA PRO 9 HA PRO 9 -5.541 -0.542 -2.362 71 HB2 PRO 9 HB2 PRO 9 -7.569 0.156 -3.962 72 HB3 PRO 9 HB3 PRO 9 -7.851 -0.311 -2.282 73 HG2 PRO 9 HG2 PRO 9 -7.923 2.382 -3.534 74 HG3 PRO 9 HG3 PRO 9 -8.816 1.763 -2.134 75 HD2 PRO 9 HD2 PRO 9 -6.444 3.344 -2.121 76 HD3 PRO 9 HD3 PRO 9 -7.263 2.618 -0.728 77 H ASP 10 H ASP 10 -4.829 2.680 -3.106 78 HA ASP 10 HA ASP 10 -4.317 2.168 -5.940 79 HB2 ASP 10 HB2 ASP 10 -4.099 4.626 -6.100 80 HB3 ASP 10 HB3 ASP 10 -5.658 4.122 -5.463 81 H TRP 11 H TRP 11 -2.619 2.249 -3.024 82 HA TRP 11 HA TRP 11 -0.140 2.813 -4.489 83 HB2 TRP 11 HB2 TRP 11 0.845 3.709 -2.517 84 HB3 TRP 11 HB3 TRP 11 -0.749 4.410 -2.641 85 HD1 TRP 11 HD1 TRP 11 -1.501 1.197 -1.234 86 HE1 TRP 11 HE1 TRP 11 -1.579 1.293 1.319 87 HE3 TRP 11 HE3 TRP 11 0.846 5.665 -0.535 88 HZ2 TRP 11 HZ2 TRP 11 -0.748 3.044 3.382 89 HZ3 TRP 11 HZ3 TRP 11 1.172 6.489 1.766 90 HH2 TRP 11 HH2 TRP 11 0.385 5.194 3.680 91 HA PRO 12 HA PRO 12 1.215 -1.292 -3.701 92 HB2 PRO 12 HB2 PRO 12 3.857 -1.063 -3.266 93 HB3 PRO 12 HB3 PRO 12 3.147 -0.695 -4.842 94 HG2 PRO 12 HG2 PRO 12 3.957 1.167 -2.646 95 HG3 PRO 12 HG3 PRO 12 4.243 1.312 -4.372 96 HD2 PRO 12 HD2 PRO 12 2.244 2.628 -3.106 97 HD3 PRO 12 HD3 PRO 12 2.128 2.111 -4.794 98 H CYS 13 H CYS 13 2.828 -2.581 -2.128 99 HA CYS 13 HA CYS 13 1.905 -1.940 0.560 100 HB2 CYS 13 HB2 CYS 13 2.667 -4.202 1.151 101 HB3 CYS 13 HB3 CYS 13 1.540 -4.216 -0.199 102 H TRP 14 H TRP 14 4.209 -0.664 -1.005 103 HA TRP 14 HA TRP 14 6.078 -0.699 1.238 104 HB2 TRP 14 HB2 TRP 14 7.986 -0.634 -0.461 105 HB3 TRP 14 HB3 TRP 14 7.189 -2.181 -0.214 106 HD1 TRP 14 HD1 TRP 14 5.652 -3.091 -2.187 107 HE1 TRP 14 HE1 TRP 14 5.613 -2.580 -4.713 108 HE3 TRP 14 HE3 TRP 14 8.360 1.243 -2.186 109 HZ2 TRP 14 HZ2 TRP 14 6.579 -0.595 -6.455 110 HZ3 TRP 14 HZ3 TRP 14 8.739 2.392 -4.324 111 HH2 TRP 14 HH2 TRP 14 7.863 1.488 -6.410 112 H TYR 15 H TYR 15 5.416 0.811 -1.901 113 HA TYR 15 HA TYR 15 5.636 2.867 -2.739 114 HB2 TYR 15 HB2 TYR 15 4.592 4.716 -1.237 115 HB3 TYR 15 HB3 TYR 15 3.598 3.430 -1.890 116 HD1 TYR 15 HD1 TYR 15 2.889 1.585 -0.479 117 HD2 TYR 15 HD2 TYR 15 4.833 4.992 1.153 118 HE1 TYR 15 HE1 TYR 15 2.083 0.973 1.737 119 HE2 TYR 15 HE2 TYR 15 4.027 4.387 3.395 120 HH TYR 15 HH TYR 15 2.643 1.353 4.093 121 H ARG 16 H ARG 16 6.471 3.715 0.640 122 HA ARG 16 HA ARG 16 8.336 4.662 1.519 123 HB2 ARG 16 HB2 ARG 16 9.602 3.305 -0.865 124 HB3 ARG 16 HB3 ARG 16 10.510 4.029 0.453 125 HG2 ARG 16 HG2 ARG 16 9.783 2.417 1.994 126 HG3 ARG 16 HG3 ARG 16 8.474 1.878 0.942 127 HD2 ARG 16 HD2 ARG 16 10.394 0.308 1.052 128 HD3 ARG 16 HD3 ARG 16 10.032 0.869 -0.582 129 HE ARG 16 HE ARG 16 11.971 2.569 0.493 130 HH11 ARG 16 HH11 ARG 16 11.677 -0.803 -0.384 131 HH12 ARG 16 HH12 ARG 16 13.355 -0.973 -0.785 132 HH21 ARG 16 HH21 ARG 16 14.171 2.356 -0.046 133 HH22 ARG 16 HH22 ARG 16 14.771 0.826 -0.609 Start of MODEL 17 1 H2 PRO 1 HT1 PRO 1 -2.248 -1.280 -7.093 2 H3 PRO 1 HT2 PRO 1 -1.807 -1.228 -8.660 3 HA PRO 1 HA PRO 1 0.112 -2.088 -8.345 4 HB2 PRO 1 HB2 PRO 1 0.981 -1.350 -5.741 5 HB3 PRO 1 HB3 PRO 1 1.598 -0.758 -7.290 6 HG2 PRO 1 HG2 PRO 1 -0.415 0.434 -5.479 7 HG3 PRO 1 HG3 PRO 1 0.698 1.233 -6.600 8 HD2 PRO 1 HD2 PRO 1 -1.909 1.072 -7.148 9 HD3 PRO 1 HD3 PRO 1 -0.703 0.896 -8.435 10 H SER 2 H SER 2 1.226 -3.360 -6.207 11 HA SER 2 HA SER 2 -0.631 -5.452 -5.725 12 HB2 SER 2 HB2 SER 2 1.800 -5.845 -5.924 13 HB3 SER 2 HB3 SER 2 2.058 -4.953 -4.431 14 HG SER 2 HG SER 2 0.403 -7.249 -4.605 15 H ILE 3 H ILE 3 -2.358 -4.947 -4.507 16 HA ILE 3 HA ILE 3 -2.036 -3.616 -1.956 17 HB ILE 3 HB ILE 3 -4.509 -4.971 -3.024 18 HG12 ILE 3 HG12 ILE 3 -3.741 -2.049 -3.208 19 HG13 ILE 3 HG13 ILE 3 -3.680 -3.180 -4.556 20 HG21 ILE 3 HG21 ILE 3 -4.560 -4.589 -0.638 21 HG22 ILE 3 HG22 ILE 3 -5.667 -3.478 -1.447 22 HG23 ILE 3 HG23 ILE 3 -4.101 -2.905 -0.874 23 HD11 ILE 3 HD11 ILE 3 -5.675 -1.788 -4.633 24 HD12 ILE 3 HD12 ILE 3 -6.159 -2.379 -3.046 25 HD13 ILE 3 HD13 ILE 3 -6.095 -3.488 -4.414 26 H HCS 4 H HCS 4 -0.663 -5.028 -0.910 27 HCA HCS 4 HA HCS 4 -1.170 -7.806 -0.637 28 HB2 HCS 4 HB1 HCS 4 0.544 -6.009 1.084 29 HB3 HCS 4 HB2 HCS 4 0.636 -7.763 1.015 30 HG2 HCS 4 HG1 HCS 4 1.251 -7.588 -1.372 31 HG3 HCS 4 HG2 HCS 4 1.246 -5.842 -1.215 32 H HIS 5 H HIS 5 -1.548 -5.056 1.531 33 HA HIS 5 HA HIS 5 -4.063 -5.719 2.489 34 HB2 HIS 5 HB2 HIS 5 -3.619 -6.476 4.781 35 HB3 HIS 5 HB3 HIS 5 -2.988 -7.622 3.609 36 HD1 HIS 5 HD1 HIS 5 -2.012 -5.568 6.488 37 HD2 HIS 5 HD2 HIS 5 -0.123 -7.597 3.394 38 HE1 HIS 5 HE1 HIS 5 0.386 -5.796 7.196 39 HE2 HIS 5 HE2 HIS 5 1.534 -6.971 5.286 40 H VAL 6 H VAL 6 -2.825 -3.542 1.543 41 HA VAL 6 HA VAL 6 -1.707 -1.948 3.688 42 HB VAL 6 HB VAL 6 -2.038 -0.573 1.146 43 HG11 VAL 6 HG11 VAL 6 0.398 -0.252 1.425 44 HG12 VAL 6 HG12 VAL 6 0.339 -1.291 2.850 45 HG13 VAL 6 HG13 VAL 6 -0.543 0.238 2.834 46 HG21 VAL 6 HG21 VAL 6 -0.469 -3.146 1.158 47 HG22 VAL 6 HG22 VAL 6 -0.387 -1.910 -0.100 48 HG23 VAL 6 HG23 VAL 6 -1.892 -2.784 0.181 49 H HIS 7 H HIS 7 -2.356 0.390 3.747 50 HA HIS 7 HA HIS 7 -5.049 0.642 4.476 51 HB2 HIS 7 HB2 HIS 7 -3.348 2.044 5.463 52 HB3 HIS 7 HB3 HIS 7 -2.943 2.726 3.896 53 HD1 HIS 7 HD1 HIS 7 -5.782 2.722 6.403 54 HD2 HIS 7 HD2 HIS 7 -4.307 4.964 3.227 55 HE1 HIS 7 HE1 HIS 7 -7.201 4.801 6.328 56 HE2 HIS 7 HE2 HIS 7 -6.136 6.234 4.548 57 H ARG 8 H ARG 8 -3.420 2.386 1.802 58 HA ARG 8 HA ARG 8 -5.945 3.103 0.660 59 HB2 ARG 8 HB2 ARG 8 -3.220 3.338 -0.613 60 HB3 ARG 8 HB3 ARG 8 -4.670 4.202 -1.066 61 HG2 ARG 8 HG2 ARG 8 -4.609 5.266 1.218 62 HG3 ARG 8 HG3 ARG 8 -2.989 4.569 1.382 63 HD2 ARG 8 HD2 ARG 8 -2.250 5.732 -0.589 64 HD3 ARG 8 HD3 ARG 8 -3.877 6.351 -0.858 65 HE ARG 8 HE ARG 8 -3.006 7.136 1.694 66 HH11 ARG 8 HH11 ARG 8 -2.356 7.793 -1.686 67 HH12 ARG 8 HH12 ARG 8 -1.787 9.401 -1.401 68 HH21 ARG 8 HH21 ARG 8 -2.252 9.266 2.071 69 HH22 ARG 8 HH22 ARG 8 -1.738 10.244 0.734 70 HA PRO 9 HA PRO 9 -6.020 -0.250 -2.317 71 HB2 PRO 9 HB2 PRO 9 -8.078 0.583 -3.813 72 HB3 PRO 9 HB3 PRO 9 -8.321 0.066 -2.141 73 HG2 PRO 9 HG2 PRO 9 -8.313 2.797 -3.293 74 HG3 PRO 9 HG3 PRO 9 -9.192 2.173 -1.890 75 HD2 PRO 9 HD2 PRO 9 -6.758 3.652 -1.892 76 HD3 PRO 9 HD3 PRO 9 -7.557 2.901 -0.502 77 H ASP 10 H ASP 10 -4.811 2.697 -2.748 78 HA ASP 10 HA ASP 10 -4.550 2.606 -5.667 79 HB2 ASP 10 HB2 ASP 10 -5.509 4.663 -4.918 80 HB3 ASP 10 HB3 ASP 10 -4.306 4.835 -3.647 81 H TRP 11 H TRP 11 -2.805 2.278 -2.726 82 HA TRP 11 HA TRP 11 -0.283 2.716 -4.151 83 HB2 TRP 11 HB2 TRP 11 0.694 3.541 -2.144 84 HB3 TRP 11 HB3 TRP 11 -0.871 4.309 -2.301 85 HD1 TRP 11 HD1 TRP 11 -1.761 1.086 -0.949 86 HE1 TRP 11 HE1 TRP 11 -1.914 1.158 1.599 87 HE3 TRP 11 HE3 TRP 11 0.668 5.496 -0.119 88 HZ2 TRP 11 HZ2 TRP 11 -1.113 2.854 3.704 89 HZ3 TRP 11 HZ3 TRP 11 0.938 6.271 2.199 90 HH2 TRP 11 HH2 TRP 11 0.062 4.970 4.062 91 HA PRO 12 HA PRO 12 0.921 -1.447 -3.309 92 HB2 PRO 12 HB2 PRO 12 3.574 -1.285 -3.049 93 HB3 PRO 12 HB3 PRO 12 2.787 -0.872 -4.581 94 HG2 PRO 12 HG2 PRO 12 3.746 0.940 -2.395 95 HG3 PRO 12 HG3 PRO 12 3.993 1.087 -4.131 96 HD2 PRO 12 HD2 PRO 12 2.070 2.450 -2.785 97 HD3 PRO 12 HD3 PRO 12 1.894 1.967 -4.485 98 H CYS 13 H CYS 13 2.788 -2.615 -1.777 99 HA CYS 13 HA CYS 13 1.922 -1.954 0.929 100 HB2 CYS 13 HB2 CYS 13 2.700 -4.196 1.531 101 HB3 CYS 13 HB3 CYS 13 1.563 -4.260 0.189 102 H TRP 14 H TRP 14 4.106 -0.602 -0.689 103 HA TRP 14 HA TRP 14 6.140 -0.683 1.404 104 HB2 TRP 14 HB2 TRP 14 7.925 -0.598 -0.439 105 HB3 TRP 14 HB3 TRP 14 7.159 -2.151 -0.131 106 HD1 TRP 14 HD1 TRP 14 5.505 -3.081 -2.008 107 HE1 TRP 14 HE1 TRP 14 5.272 -2.557 -4.516 108 HE3 TRP 14 HE3 TRP 14 8.128 1.289 -2.158 109 HZ2 TRP 14 HZ2 TRP 14 6.068 -0.537 -6.307 110 HZ3 TRP 14 HZ3 TRP 14 8.329 2.469 -4.299 111 HH2 TRP 14 HH2 TRP 14 7.324 1.572 -6.335 112 H TYR 15 H TYR 15 5.210 0.877 -1.642 113 HA TYR 15 HA TYR 15 5.513 2.973 -2.441 114 HB2 TYR 15 HB2 TYR 15 4.365 4.716 -0.884 115 HB3 TYR 15 HB3 TYR 15 3.416 3.439 -1.617 116 HD1 TYR 15 HD1 TYR 15 4.523 4.910 1.497 117 HD2 TYR 15 HD2 TYR 15 2.795 1.446 -0.257 118 HE1 TYR 15 HE1 TYR 15 3.766 4.170 3.716 119 HE2 TYR 15 HE2 TYR 15 2.034 0.701 1.938 120 HH TYR 15 HH TYR 15 2.100 2.713 4.712 121 H ARG 16 H ARG 16 7.647 3.327 -2.599 122 HA ARG 16 HA ARG 16 8.921 4.835 -0.422 123 HB2 ARG 16 HB2 ARG 16 10.112 2.566 -2.019 124 HB3 ARG 16 HB3 ARG 16 11.016 3.583 -0.905 125 HG2 ARG 16 HG2 ARG 16 9.812 2.761 0.961 126 HG3 ARG 16 HG3 ARG 16 8.632 1.953 -0.075 127 HD2 ARG 16 HD2 ARG 16 10.248 0.371 0.874 128 HD3 ARG 16 HD3 ARG 16 10.339 0.440 -0.888 129 HE ARG 16 HE ARG 16 12.213 2.247 0.055 130 HH11 ARG 16 HH11 ARG 16 11.643 -1.201 0.255 131 HH12 ARG 16 HH12 ARG 16 13.314 -1.595 0.493 132 HH21 ARG 16 HH21 ARG 16 14.417 1.734 0.350 133 HH22 ARG 16 HH22 ARG 16 14.891 0.077 0.554 Start of MODEL 18 1 H2 PRO 1 HT1 PRO 1 -2.872 -2.020 -7.448 2 H3 PRO 1 HT2 PRO 1 -2.276 -1.197 -8.726 3 HA PRO 1 HA PRO 1 -0.485 -2.263 -8.499 4 HB2 PRO 1 HB2 PRO 1 0.345 -1.392 -5.859 5 HB3 PRO 1 HB3 PRO 1 1.016 -0.960 -7.439 6 HG2 PRO 1 HG2 PRO 1 -0.387 0.789 -5.915 7 HG3 PRO 1 HG3 PRO 1 -0.379 0.848 -7.687 8 HD2 PRO 1 HD2 PRO 1 -2.441 -0.329 -5.839 9 HD3 PRO 1 HD3 PRO 1 -2.676 0.695 -7.268 10 H SER 2 H SER 2 0.930 -3.341 -6.335 11 HA SER 2 HA SER 2 -0.618 -5.686 -5.841 12 HB2 SER 2 HB2 SER 2 1.501 -6.213 -4.408 13 HB3 SER 2 HB3 SER 2 1.637 -6.136 -6.166 14 HG SER 2 HG SER 2 3.267 -4.879 -5.418 15 H ILE 3 H ILE 3 -2.345 -5.257 -4.522 16 HA ILE 3 HA ILE 3 -1.932 -3.926 -1.981 17 HB ILE 3 HB ILE 3 -4.425 -5.344 -2.904 18 HG12 ILE 3 HG12 ILE 3 -3.682 -2.420 -3.221 19 HG13 ILE 3 HG13 ILE 3 -3.801 -3.589 -4.532 20 HG21 ILE 3 HG21 ILE 3 -5.543 -3.920 -1.261 21 HG22 ILE 3 HG22 ILE 3 -3.993 -3.196 -0.829 22 HG23 ILE 3 HG23 ILE 3 -4.289 -4.905 -0.503 23 HD11 ILE 3 HD11 ILE 3 -5.768 -2.186 -4.463 24 HD12 ILE 3 HD12 ILE 3 -6.053 -2.637 -2.781 25 HD13 ILE 3 HD13 ILE 3 -6.193 -3.849 -4.051 26 H HCS 4 H HCS 4 -0.441 -5.333 -1.102 27 HCA HCS 4 HA HCS 4 -0.932 -8.093 -0.599 28 HB2 HCS 4 HB1 HCS 4 0.851 -6.243 0.998 29 HB3 HCS 4 HB2 HCS 4 1.004 -7.983 0.828 30 HG2 HCS 4 HG1 HCS 4 1.578 -7.726 -1.509 31 HG3 HCS 4 HG2 HCS 4 1.376 -5.987 -1.386 32 H HIS 5 H HIS 5 -1.005 -5.212 1.365 33 HA HIS 5 HA HIS 5 -3.463 -5.535 2.524 34 HB2 HIS 5 HB2 HIS 5 -2.968 -6.208 4.839 35 HB3 HIS 5 HB3 HIS 5 -2.580 -7.498 3.715 36 HD1 HIS 5 HD1 HIS 5 -1.177 -5.520 6.437 37 HD2 HIS 5 HD2 HIS 5 0.261 -7.809 3.283 38 HE1 HIS 5 HE1 HIS 5 1.222 -6.023 7.008 39 HE2 HIS 5 HE2 HIS 5 2.113 -7.283 5.013 40 H VAL 6 H VAL 6 -3.552 -3.378 2.155 41 HA VAL 6 HA VAL 6 -1.692 -1.725 3.680 42 HB VAL 6 HB VAL 6 -2.263 -0.399 1.212 43 HG11 VAL 6 HG11 VAL 6 -0.511 0.200 2.772 44 HG12 VAL 6 HG12 VAL 6 0.176 -0.188 1.195 45 HG13 VAL 6 HG13 VAL 6 0.281 -1.358 2.512 46 HG21 VAL 6 HG21 VAL 6 -0.945 -1.765 -0.311 47 HG22 VAL 6 HG22 VAL 6 -2.381 -2.639 0.231 48 HG23 VAL 6 HG23 VAL 6 -0.804 -3.020 0.921 49 H HIS 7 H HIS 7 -2.404 0.592 3.745 50 HA HIS 7 HA HIS 7 -5.114 0.783 4.540 51 HB2 HIS 7 HB2 HIS 7 -3.439 2.132 5.621 52 HB3 HIS 7 HB3 HIS 7 -2.985 2.868 4.094 53 HD1 HIS 7 HD1 HIS 7 -5.948 2.786 6.469 54 HD2 HIS 7 HD2 HIS 7 -4.212 5.203 3.569 55 HE1 HIS 7 HE1 HIS 7 -7.226 4.953 6.548 56 HE2 HIS 7 HE2 HIS 7 -6.273 6.331 4.664 57 H ARG 8 H ARG 8 -3.413 2.428 1.837 58 HA ARG 8 HA ARG 8 -5.962 3.208 0.708 59 HB2 ARG 8 HB2 ARG 8 -3.261 3.603 -0.562 60 HB3 ARG 8 HB3 ARG 8 -4.722 4.534 -0.828 61 HG2 ARG 8 HG2 ARG 8 -4.388 4.938 1.777 62 HG3 ARG 8 HG3 ARG 8 -2.710 4.742 1.284 63 HD2 ARG 8 HD2 ARG 8 -4.712 6.798 0.447 64 HD3 ARG 8 HD3 ARG 8 -3.103 7.016 1.111 65 HE ARG 8 HE ARG 8 -3.503 5.950 -1.610 66 HH11 ARG 8 HH11 ARG 8 -2.045 8.245 0.619 67 HH12 ARG 8 HH12 ARG 8 -1.084 9.014 -0.604 68 HH21 ARG 8 HH21 ARG 8 -2.271 6.983 -3.228 69 HH22 ARG 8 HH22 ARG 8 -1.220 8.307 -2.786 70 HA PRO 9 HA PRO 9 -5.934 -0.083 -2.282 71 HB2 PRO 9 HB2 PRO 9 -7.888 0.790 -3.906 72 HB3 PRO 9 HB3 PRO 9 -8.217 0.276 -2.249 73 HG2 PRO 9 HG2 PRO 9 -8.145 2.996 -3.402 74 HG3 PRO 9 HG3 PRO 9 -9.051 2.386 -2.010 75 HD2 PRO 9 HD2 PRO 9 -6.601 3.845 -1.990 76 HD3 PRO 9 HD3 PRO 9 -7.447 3.142 -0.602 77 H ASP 10 H ASP 10 -4.965 3.076 -3.046 78 HA ASP 10 HA ASP 10 -4.468 2.486 -5.865 79 HB2 ASP 10 HB2 ASP 10 -4.140 4.845 -6.145 80 HB3 ASP 10 HB3 ASP 10 -5.599 4.620 -5.186 81 H TRP 11 H TRP 11 -2.845 2.534 -2.874 82 HA TRP 11 HA TRP 11 -0.282 2.987 -4.219 83 HB2 TRP 11 HB2 TRP 11 0.619 3.797 -2.187 84 HB3 TRP 11 HB3 TRP 11 -0.982 4.500 -2.303 85 HD1 TRP 11 HD1 TRP 11 -1.768 1.211 -1.085 86 HE1 TRP 11 HE1 TRP 11 -1.914 1.179 1.466 87 HE3 TRP 11 HE3 TRP 11 0.556 5.640 -0.079 88 HZ2 TRP 11 HZ2 TRP 11 -1.157 2.804 3.635 89 HZ3 TRP 11 HZ3 TRP 11 0.795 6.334 2.268 90 HH2 TRP 11 HH2 TRP 11 -0.033 4.929 4.085 91 HA PRO 12 HA PRO 12 0.921 -1.193 -3.519 92 HB2 PRO 12 HB2 PRO 12 3.557 -1.055 -3.111 93 HB3 PRO 12 HB3 PRO 12 2.851 -0.549 -4.652 94 HG2 PRO 12 HG2 PRO 12 3.678 1.140 -2.313 95 HG3 PRO 12 HG3 PRO 12 4.035 1.377 -4.020 96 HD2 PRO 12 HD2 PRO 12 2.029 2.679 -2.759 97 HD3 PRO 12 HD3 PRO 12 1.953 2.245 -4.474 98 H CYS 13 H CYS 13 2.659 -2.470 -1.947 99 HA CYS 13 HA CYS 13 1.618 -2.015 0.728 100 HB2 CYS 13 HB2 CYS 13 2.434 -4.239 1.260 101 HB3 CYS 13 HB3 CYS 13 1.466 -4.279 -0.207 102 H TRP 14 H TRP 14 4.041 -0.710 -0.823 103 HA TRP 14 HA TRP 14 5.891 -0.849 1.452 104 HB2 TRP 14 HB2 TRP 14 7.782 -0.792 -0.268 105 HB3 TRP 14 HB3 TRP 14 6.910 -2.312 -0.097 106 HD1 TRP 14 HD1 TRP 14 5.337 -3.052 -2.125 107 HE1 TRP 14 HE1 TRP 14 5.273 -2.358 -4.600 108 HE3 TRP 14 HE3 TRP 14 8.151 1.182 -1.830 109 HZ2 TRP 14 HZ2 TRP 14 6.268 -0.269 -6.207 110 HZ3 TRP 14 HZ3 TRP 14 8.525 2.497 -3.866 111 HH2 TRP 14 HH2 TRP 14 7.605 1.779 -6.013 112 H TYR 15 H TYR 15 5.161 0.861 -1.567 113 HA TYR 15 HA TYR 15 5.503 3.002 -2.233 114 HB2 TYR 15 HB2 TYR 15 4.275 4.639 -0.648 115 HB3 TYR 15 HB3 TYR 15 3.365 3.358 -1.431 116 HD1 TYR 15 HD1 TYR 15 4.570 4.635 1.791 117 HD2 TYR 15 HD2 TYR 15 2.607 1.440 -0.209 118 HE1 TYR 15 HE1 TYR 15 3.791 3.769 3.950 119 HE2 TYR 15 HE2 TYR 15 1.831 0.570 1.934 120 HH TYR 15 HH TYR 15 2.105 2.351 4.869 121 H ARG 16 H ARG 16 7.671 3.326 -2.268 122 HA ARG 16 HA ARG 16 8.819 4.807 -0.007 123 HB2 ARG 16 HB2 ARG 16 10.104 2.449 -1.392 124 HB3 ARG 16 HB3 ARG 16 10.893 3.470 -0.197 125 HG2 ARG 16 HG2 ARG 16 9.470 2.708 1.530 126 HG3 ARG 16 HG3 ARG 16 8.366 1.960 0.380 127 HD2 ARG 16 HD2 ARG 16 9.785 0.316 1.540 128 HD3 ARG 16 HD3 ARG 16 10.015 0.305 -0.211 129 HE ARG 16 HE ARG 16 11.887 2.022 1.069 130 HH11 ARG 16 HH11 ARG 16 11.195 -1.361 0.476 131 HH12 ARG 16 HH12 ARG 16 12.858 -1.848 0.552 132 HH21 ARG 16 HH21 ARG 16 14.074 1.386 1.186 133 HH22 ARG 16 HH22 ARG 16 14.496 -0.280 0.954 Start of MODEL 19 1 H2 PRO 1 HT1 PRO 1 -1.351 -2.366 -8.626 2 H3 PRO 1 HT2 PRO 1 -0.067 -2.063 -9.598 3 HA PRO 1 HA PRO 1 1.330 -1.893 -8.004 4 HB2 PRO 1 HB2 PRO 1 -0.043 -0.929 -5.726 5 HB3 PRO 1 HB3 PRO 1 1.117 -0.056 -6.738 6 HG2 PRO 1 HG2 PRO 1 -1.848 -0.054 -6.837 7 HG3 PRO 1 HG3 PRO 1 -0.704 1.230 -7.269 8 HD2 PRO 1 HD2 PRO 1 -2.000 -0.134 -9.160 9 HD3 PRO 1 HD3 PRO 1 -0.302 0.333 -9.386 10 H SER 2 H SER 2 1.833 -3.145 -6.051 11 HA SER 2 HA SER 2 0.185 -5.485 -5.866 12 HB2 SER 2 HB2 SER 2 2.636 -4.723 -4.262 13 HB3 SER 2 HB3 SER 2 1.898 -6.324 -4.335 14 HG SER 2 HG SER 2 2.363 -6.340 -6.583 15 H ILE 3 H ILE 3 -1.757 -4.915 -4.976 16 HA ILE 3 HA ILE 3 -1.906 -3.540 -2.437 17 HB ILE 3 HB ILE 3 -4.126 -4.988 -3.870 18 HG12 ILE 3 HG12 ILE 3 -3.392 -2.062 -4.064 19 HG13 ILE 3 HG13 ILE 3 -3.050 -3.252 -5.315 20 HG21 ILE 3 HG21 ILE 3 -4.540 -4.457 -1.503 21 HG22 ILE 3 HG22 ILE 3 -5.599 -3.547 -2.581 22 HG23 ILE 3 HG23 ILE 3 -4.205 -2.757 -1.842 23 HD11 ILE 3 HD11 ILE 3 -5.782 -2.460 -4.334 24 HD12 ILE 3 HD12 ILE 3 -5.438 -3.629 -5.608 25 HD13 ILE 3 HD13 ILE 3 -5.025 -1.932 -5.834 26 H HCS 4 H HCS 4 -0.914 -4.765 -0.931 27 HCA HCS 4 HA HCS 4 -1.499 -7.589 -0.695 28 HB2 HCS 4 HB1 HCS 4 0.200 -5.853 1.101 29 HB3 HCS 4 HB2 HCS 4 0.179 -7.613 1.057 30 HG2 HCS 4 HG1 HCS 4 0.966 -7.521 -1.278 31 HG3 HCS 4 HG2 HCS 4 1.068 -5.776 -1.145 32 H HIS 5 H HIS 5 -2.068 -4.638 1.104 33 HA HIS 5 HA HIS 5 -4.644 -5.165 1.801 34 HB2 HIS 5 HB2 HIS 5 -4.602 -5.718 4.187 35 HB3 HIS 5 HB3 HIS 5 -3.864 -6.993 3.240 36 HD1 HIS 5 HD1 HIS 5 -3.275 -4.805 6.088 37 HD2 HIS 5 HD2 HIS 5 -0.985 -7.037 3.433 38 HE1 HIS 5 HE1 HIS 5 -1.023 -5.051 7.181 39 HE2 HIS 5 HE2 HIS 5 0.314 -6.499 5.611 40 H VAL 6 H VAL 6 -1.856 -3.975 3.549 41 HA VAL 6 HA VAL 6 -1.296 -1.933 4.403 42 HB VAL 6 HB VAL 6 -2.176 -0.552 1.962 43 HG11 VAL 6 HG11 VAL 6 0.559 -0.953 3.152 44 HG12 VAL 6 HG12 VAL 6 -0.551 0.343 3.598 45 HG13 VAL 6 HG13 VAL 6 0.075 0.250 1.952 46 HG21 VAL 6 HG21 VAL 6 -0.250 -2.869 1.770 47 HG22 VAL 6 HG22 VAL 6 -0.587 -1.694 0.496 48 HG23 VAL 6 HG23 VAL 6 -1.858 -2.791 1.043 49 H HIS 7 H HIS 7 -2.405 0.595 3.285 50 HA HIS 7 HA HIS 7 -4.869 0.756 4.873 51 HB2 HIS 7 HB2 HIS 7 -3.185 2.207 5.772 52 HB3 HIS 7 HB3 HIS 7 -2.771 2.810 4.180 53 HD1 HIS 7 HD1 HIS 7 -5.455 3.143 6.825 54 HD2 HIS 7 HD2 HIS 7 -4.209 4.943 3.280 55 HE1 HIS 7 HE1 HIS 7 -6.777 5.279 6.639 56 HE2 HIS 7 HE2 HIS 7 -6.120 6.261 4.414 57 H ARG 8 H ARG 8 -3.377 2.331 2.017 58 HA ARG 8 HA ARG 8 -5.947 3.071 0.967 59 HB2 ARG 8 HB2 ARG 8 -3.247 3.155 -0.369 60 HB3 ARG 8 HB3 ARG 8 -4.694 3.966 -0.919 61 HG2 ARG 8 HG2 ARG 8 -4.609 5.294 1.234 62 HG3 ARG 8 HG3 ARG 8 -2.992 4.601 1.454 63 HD2 ARG 8 HD2 ARG 8 -2.200 5.540 -0.552 64 HD3 ARG 8 HD3 ARG 8 -3.821 5.974 -1.066 65 HE ARG 8 HE ARG 8 -3.005 7.302 1.344 66 HH11 ARG 8 HH11 ARG 8 -2.950 7.337 -2.155 67 HH12 ARG 8 HH12 ARG 8 -2.645 9.049 -2.258 68 HH21 ARG 8 HH21 ARG 8 -2.625 9.572 1.210 69 HH22 ARG 8 HH22 ARG 8 -2.445 10.312 -0.349 70 HA PRO 9 HA PRO 9 -6.079 -0.338 -1.992 71 HB2 PRO 9 HB2 PRO 9 -8.145 0.481 -3.473 72 HB3 PRO 9 HB3 PRO 9 -8.374 0.009 -1.785 73 HG2 PRO 9 HG2 PRO 9 -8.323 2.716 -3.005 74 HG3 PRO 9 HG3 PRO 9 -9.234 2.131 -1.603 75 HD2 PRO 9 HD2 PRO 9 -6.777 3.572 -1.578 76 HD3 PRO 9 HD3 PRO 9 -7.597 2.829 -0.193 77 H ASP 10 H ASP 10 -5.025 2.783 -2.620 78 HA ASP 10 HA ASP 10 -4.730 2.377 -5.509 79 HB2 ASP 10 HB2 ASP 10 -4.190 4.812 -5.554 80 HB3 ASP 10 HB3 ASP 10 -5.803 4.456 -4.958 81 H TRP 11 H TRP 11 -2.946 2.218 -2.640 82 HA TRP 11 HA TRP 11 -0.446 2.603 -4.131 83 HB2 TRP 11 HB2 TRP 11 0.593 3.451 -2.164 84 HB3 TRP 11 HB3 TRP 11 -0.965 4.229 -2.271 85 HD1 TRP 11 HD1 TRP 11 -1.852 1.049 -0.855 86 HE1 TRP 11 HE1 TRP 11 -1.924 1.149 1.688 87 HE3 TRP 11 HE3 TRP 11 0.687 5.411 -0.153 88 HZ2 TRP 11 HZ2 TRP 11 -1.014 2.855 3.768 89 HZ3 TRP 11 HZ3 TRP 11 1.053 6.207 2.148 90 HH2 TRP 11 HH2 TRP 11 0.212 4.959 4.066 91 HA PRO 12 HA PRO 12 0.678 -1.589 -3.214 92 HB2 PRO 12 HB2 PRO 12 3.336 -1.495 -3.032 93 HB3 PRO 12 HB3 PRO 12 2.519 -1.098 -4.548 94 HG2 PRO 12 HG2 PRO 12 3.605 0.746 -2.451 95 HG3 PRO 12 HG3 PRO 12 3.784 0.836 -4.201 96 HD2 PRO 12 HD2 PRO 12 1.950 2.287 -2.809 97 HD3 PRO 12 HD3 PRO 12 1.715 1.787 -4.495 98 H CYS 13 H CYS 13 2.696 -2.668 -1.701 99 HA CYS 13 HA CYS 13 1.868 -1.929 1.004 100 HB2 CYS 13 HB2 CYS 13 2.576 -4.157 1.690 101 HB3 CYS 13 HB3 CYS 13 1.422 -4.248 0.362 102 H TRP 14 H TRP 14 4.049 -0.717 -0.733 103 HA TRP 14 HA TRP 14 6.123 -0.778 1.329 104 HB2 TRP 14 HB2 TRP 14 7.867 -0.764 -0.547 105 HB3 TRP 14 HB3 TRP 14 7.058 -2.293 -0.225 106 HD1 TRP 14 HD1 TRP 14 5.355 -3.191 -2.071 107 HE1 TRP 14 HE1 TRP 14 5.097 -2.650 -4.578 108 HE3 TRP 14 HE3 TRP 14 8.036 1.151 -2.237 109 HZ2 TRP 14 HZ2 TRP 14 5.909 -0.630 -6.373 110 HZ3 TRP 14 HZ3 TRP 14 8.218 2.344 -4.369 111 HH2 TRP 14 HH2 TRP 14 7.180 1.467 -6.398 112 H TYR 15 H TYR 15 5.080 0.758 -1.681 113 HA TYR 15 HA TYR 15 5.339 2.848 -2.518 114 HB2 TYR 15 HB2 TYR 15 4.238 4.573 -0.889 115 HB3 TYR 15 HB3 TYR 15 3.287 3.291 -1.622 116 HD1 TYR 15 HD1 TYR 15 4.523 4.674 1.496 117 HD2 TYR 15 HD2 TYR 15 2.688 1.301 -0.310 118 HE1 TYR 15 HE1 TYR 15 3.833 3.866 3.714 119 HE2 TYR 15 HE2 TYR 15 2.007 0.483 1.878 120 HH TYR 15 HH TYR 15 2.248 2.410 4.739 121 H ARG 16 H ARG 16 7.458 3.227 -2.777 122 HA ARG 16 HA ARG 16 8.762 4.858 -0.711 123 HB2 ARG 16 HB2 ARG 16 9.967 2.565 -2.266 124 HB3 ARG 16 HB3 ARG 16 10.899 3.697 -1.298 125 HG2 ARG 16 HG2 ARG 16 10.001 2.913 0.707 126 HG3 ARG 16 HG3 ARG 16 8.653 2.113 -0.105 127 HD2 ARG 16 HD2 ARG 16 10.439 0.580 0.742 128 HD3 ARG 16 HD3 ARG 16 10.085 0.422 -0.979 129 HE ARG 16 HE ARG 16 12.160 2.217 -0.830 130 HH11 ARG 16 HH11 ARG 16 11.644 -1.078 0.250 131 HH12 ARG 16 HH12 ARG 16 13.310 -1.533 0.066 132 HH21 ARG 16 HH21 ARG 16 14.345 1.619 -1.090 133 HH22 ARG 16 HH22 ARG 16 14.841 -0.001 -0.708 Start of MODEL 20 1 H2 PRO 1 HT1 PRO 1 -1.794 -0.733 -7.066 2 H3 PRO 1 HT2 PRO 1 -1.505 -0.746 -8.669 3 HA PRO 1 HA PRO 1 0.122 -2.138 -8.564 4 HB2 PRO 1 HB2 PRO 1 1.196 -1.878 -5.920 5 HB3 PRO 1 HB3 PRO 1 1.981 -1.515 -7.464 6 HG2 PRO 1 HG2 PRO 1 0.594 0.287 -5.591 7 HG3 PRO 1 HG3 PRO 1 1.828 0.658 -6.805 8 HD2 PRO 1 HD2 PRO 1 -0.730 1.396 -7.140 9 HD3 PRO 1 HD3 PRO 1 0.265 0.882 -8.511 10 H SER 2 H SER 2 0.722 -4.083 -7.002 11 HA SER 2 HA SER 2 -1.685 -5.397 -6.378 12 HB2 SER 2 HB2 SER 2 1.180 -6.038 -5.643 13 HB3 SER 2 HB3 SER 2 -0.176 -7.131 -5.369 14 HG SER 2 HG SER 2 1.176 -7.206 -7.458 15 H ILE 3 H ILE 3 -2.903 -5.413 -4.604 16 HA ILE 3 HA ILE 3 -2.009 -3.966 -2.247 17 HB ILE 3 HB ILE 3 -4.655 -5.345 -2.670 18 HG12 ILE 3 HG12 ILE 3 -3.979 -2.430 -3.149 19 HG13 ILE 3 HG13 ILE 3 -4.170 -3.623 -4.429 20 HG21 ILE 3 HG21 ILE 3 -4.076 -4.824 -0.341 21 HG22 ILE 3 HG22 ILE 3 -5.451 -3.874 -0.904 22 HG23 ILE 3 HG23 ILE 3 -3.858 -3.130 -0.782 23 HD11 ILE 3 HD11 ILE 3 -6.164 -2.275 -4.174 24 HD12 ILE 3 HD12 ILE 3 -6.300 -2.765 -2.484 25 HD13 ILE 3 HD13 ILE 3 -6.491 -3.959 -3.770 26 H HCS 4 H HCS 4 -0.561 -5.242 -1.195 27 HCA HCS 4 HA HCS 4 -1.008 -7.987 -0.569 28 HB2 HCS 4 HB1 HCS 4 0.716 -6.078 1.003 29 HB3 HCS 4 HB2 HCS 4 0.890 -7.818 0.866 30 HG2 HCS 4 HG1 HCS 4 1.479 -7.564 -1.489 31 HG3 HCS 4 HG2 HCS 4 1.328 -5.822 -1.333 32 H HIS 5 H HIS 5 -1.036 -5.085 1.384 33 HA HIS 5 HA HIS 5 -3.523 -5.327 2.525 34 HB2 HIS 5 HB2 HIS 5 -3.062 -6.069 4.823 35 HB3 HIS 5 HB3 HIS 5 -2.690 -7.347 3.677 36 HD1 HIS 5 HD1 HIS 5 -1.242 -5.414 6.438 37 HD2 HIS 5 HD2 HIS 5 0.136 -7.746 3.284 38 HE1 HIS 5 HE1 HIS 5 1.134 -6.006 7.017 39 HE2 HIS 5 HE2 HIS 5 1.903 -7.518 5.160 40 H VAL 6 H VAL 6 -3.523 -3.177 2.161 41 HA VAL 6 HA VAL 6 -1.645 -1.601 3.765 42 HB VAL 6 HB VAL 6 -2.171 -0.285 1.254 43 HG11 VAL 6 HG11 VAL 6 0.293 -0.071 1.292 44 HG12 VAL 6 HG12 VAL 6 0.332 -1.121 2.712 45 HG13 VAL 6 HG13 VAL 6 -0.480 0.447 2.788 46 HG21 VAL 6 HG21 VAL 6 -2.235 -2.541 0.338 47 HG22 VAL 6 HG22 VAL 6 -0.688 -2.906 1.097 48 HG23 VAL 6 HG23 VAL 6 -0.780 -1.692 -0.182 49 H HIS 7 H HIS 7 -2.303 0.720 3.911 50 HA HIS 7 HA HIS 7 -4.968 1.054 4.682 51 HB2 HIS 7 HB2 HIS 7 -3.204 2.468 5.544 52 HB3 HIS 7 HB3 HIS 7 -2.866 3.088 3.938 53 HD1 HIS 7 HD1 HIS 7 -5.365 3.373 6.732 54 HD2 HIS 7 HD2 HIS 7 -4.407 5.184 3.115 55 HE1 HIS 7 HE1 HIS 7 -6.751 5.469 6.647 56 HE2 HIS 7 HE2 HIS 7 -6.326 6.428 4.350 57 H ARG 8 H ARG 8 -3.413 2.656 1.864 58 HA ARG 8 HA ARG 8 -5.976 3.187 0.678 59 HB2 ARG 8 HB2 ARG 8 -3.270 3.459 -0.631 60 HB3 ARG 8 HB3 ARG 8 -4.760 4.245 -1.113 61 HG2 ARG 8 HG2 ARG 8 -4.701 5.427 1.124 62 HG3 ARG 8 HG3 ARG 8 -3.047 4.816 1.277 63 HD2 ARG 8 HD2 ARG 8 -2.398 5.933 -0.745 64 HD3 ARG 8 HD3 ARG 8 -4.059 6.432 -1.036 65 HE ARG 8 HE ARG 8 -3.063 7.379 1.468 66 HH11 ARG 8 HH11 ARG 8 -3.080 7.975 -1.974 67 HH12 ARG 8 HH12 ARG 8 -2.795 9.680 -1.818 68 HH21 ARG 8 HH21 ARG 8 -2.693 9.629 1.698 69 HH22 ARG 8 HH22 ARG 8 -2.568 10.622 0.282 70 HA PRO 9 HA PRO 9 -5.905 -0.433 -1.948 71 HB2 PRO 9 HB2 PRO 9 -8.041 0.105 -3.442 72 HB3 PRO 9 HB3 PRO 9 -8.198 -0.152 -1.700 73 HG2 PRO 9 HG2 PRO 9 -8.294 2.384 -3.254 74 HG3 PRO 9 HG3 PRO 9 -9.157 1.936 -1.774 75 HD2 PRO 9 HD2 PRO 9 -6.770 3.468 -1.973 76 HD3 PRO 9 HD3 PRO 9 -7.535 2.858 -0.494 77 H ASP 10 H ASP 10 -4.802 2.494 -2.854 78 HA ASP 10 HA ASP 10 -4.604 1.844 -5.714 79 HB2 ASP 10 HB2 ASP 10 -5.842 3.923 -5.174 80 HB3 ASP 10 HB3 ASP 10 -4.401 4.554 -4.388 81 H TRP 11 H TRP 11 -2.854 2.451 -2.817 82 HA TRP 11 HA TRP 11 -0.357 2.833 -4.303 83 HB2 TRP 11 HB2 TRP 11 0.578 3.781 -2.315 84 HB3 TRP 11 HB3 TRP 11 -1.032 4.446 -2.490 85 HD1 TRP 11 HD1 TRP 11 -1.801 1.253 -1.054 86 HE1 TRP 11 HE1 TRP 11 -1.934 1.377 1.494 87 HE3 TRP 11 HE3 TRP 11 0.547 5.728 -0.330 88 HZ2 TRP 11 HZ2 TRP 11 -1.128 3.121 3.557 89 HZ3 TRP 11 HZ3 TRP 11 0.841 6.539 1.966 90 HH2 TRP 11 HH2 TRP 11 0.019 5.255 3.864 91 HA PRO 12 HA PRO 12 1.048 -1.237 -3.410 92 HB2 PRO 12 HB2 PRO 12 3.677 -0.984 -2.924 93 HB3 PRO 12 HB3 PRO 12 2.988 -0.654 -4.517 94 HG2 PRO 12 HG2 PRO 12 3.761 1.269 -2.357 95 HG3 PRO 12 HG3 PRO 12 4.058 1.368 -4.086 96 HD2 PRO 12 HD2 PRO 12 2.035 2.700 -2.860 97 HD3 PRO 12 HD3 PRO 12 1.950 2.156 -4.544 98 H CYS 13 H CYS 13 2.702 -2.459 -1.775 99 HA CYS 13 HA CYS 13 1.613 -1.908 0.868 100 HB2 CYS 13 HB2 CYS 13 2.456 -4.134 1.444 101 HB3 CYS 13 HB3 CYS 13 1.454 -4.192 -0.005 102 H TRP 14 H TRP 14 3.998 -0.543 -0.623 103 HA TRP 14 HA TRP 14 5.842 -0.607 1.642 104 HB2 TRP 14 HB2 TRP 14 7.767 -0.667 -0.045 105 HB3 TRP 14 HB3 TRP 14 6.896 -2.172 0.220 106 HD1 TRP 14 HD1 TRP 14 5.345 -3.052 -1.771 107 HE1 TRP 14 HE1 TRP 14 5.340 -2.547 -4.294 108 HE3 TRP 14 HE3 TRP 14 8.198 1.155 -1.730 109 HZ2 TRP 14 HZ2 TRP 14 6.415 -0.595 -6.039 110 HZ3 TRP 14 HZ3 TRP 14 8.657 2.302 -3.846 111 HH2 TRP 14 HH2 TRP 14 7.783 1.444 -5.964 112 H TYR 15 H TYR 15 5.230 0.892 -1.516 113 HA TYR 15 HA TYR 15 5.676 2.959 -2.338 114 HB2 TYR 15 HB2 TYR 15 4.361 4.752 -1.047 115 HB3 TYR 15 HB3 TYR 15 3.486 3.388 -1.709 116 HD1 TYR 15 HD1 TYR 15 4.467 5.107 1.342 117 HD2 TYR 15 HD2 TYR 15 2.688 1.596 -0.253 118 HE1 TYR 15 HE1 TYR 15 3.574 4.561 3.561 119 HE2 TYR 15 HE2 TYR 15 1.796 1.038 1.945 120 HH TYR 15 HH TYR 15 1.748 3.244 4.535 121 H ARG 16 H ARG 16 7.863 3.079 -2.186 122 HA ARG 16 HA ARG 16 8.910 4.821 -0.058 123 HB2 ARG 16 HB2 ARG 16 10.206 2.370 -1.267 124 HB3 ARG 16 HB3 ARG 16 11.013 3.486 -0.177 125 HG2 ARG 16 HG2 ARG 16 9.708 2.843 1.645 126 HG3 ARG 16 HG3 ARG 16 8.482 2.097 0.618 127 HD2 ARG 16 HD2 ARG 16 10.010 0.327 0.013 128 HD3 ARG 16 HD3 ARG 16 11.311 1.100 0.923 129 HE ARG 16 HE ARG 16 9.355 0.731 2.779 130 HH11 ARG 16 HH11 ARG 16 11.003 -1.382 0.526 131 HH12 ARG 16 HH12 ARG 16 10.863 -2.786 1.542 132 HH21 ARG 16 HH21 ARG 16 9.147 -1.096 4.113 133 HH22 ARG 16 HH22 ARG 16 9.798 -2.621 3.597 Start of MODEL 21 1 H2 PRO 1 HT1 PRO 1 -1.483 -2.249 -7.280 2 H3 PRO 1 HT2 PRO 1 -1.165 -1.433 -8.661 3 HA PRO 1 HA PRO 1 0.672 -2.473 -8.593 4 HB2 PRO 1 HB2 PRO 1 2.128 -1.034 -6.675 5 HB3 PRO 1 HB3 PRO 1 1.971 -0.652 -8.396 6 HG2 PRO 1 HG2 PRO 1 0.915 0.838 -6.272 7 HG3 PRO 1 HG3 PRO 1 0.497 1.007 -7.982 8 HD2 PRO 1 HD2 PRO 1 -0.947 -0.458 -5.810 9 HD3 PRO 1 HD3 PRO 1 -1.605 0.451 -7.183 10 H SER 2 H SER 2 -0.234 -4.403 -7.601 11 HA SER 2 HA SER 2 -0.344 -6.094 -6.108 12 HB2 SER 2 HB2 SER 2 2.367 -5.024 -5.305 13 HB3 SER 2 HB3 SER 2 1.754 -6.646 -4.976 14 HG SER 2 HG SER 2 1.570 -5.935 -7.610 15 H ILE 3 H ILE 3 -2.112 -4.952 -5.020 16 HA ILE 3 HA ILE 3 -1.494 -3.549 -2.570 17 HB ILE 3 HB ILE 3 -4.193 -4.479 -3.536 18 HG12 ILE 3 HG12 ILE 3 -2.925 -1.763 -3.913 19 HG13 ILE 3 HG13 ILE 3 -2.968 -3.002 -5.163 20 HG21 ILE 3 HG21 ILE 3 -5.042 -2.687 -2.074 21 HG22 ILE 3 HG22 ILE 3 -3.392 -2.361 -1.543 22 HG23 ILE 3 HG23 ILE 3 -4.145 -3.912 -1.175 23 HD11 ILE 3 HD11 ILE 3 -5.401 -2.940 -5.146 24 HD12 ILE 3 HD12 ILE 3 -4.719 -1.349 -5.479 25 HD13 ILE 3 HD13 ILE 3 -5.365 -1.715 -3.882 26 H HCS 4 H HCS 4 -0.524 -4.925 -1.210 27 HCA HCS 4 HA HCS 4 -1.277 -7.615 -0.810 28 HB2 HCS 4 HB1 HCS 4 0.307 -5.857 1.063 29 HB3 HCS 4 HB2 HCS 4 0.318 -7.614 1.008 30 HG2 HCS 4 HG1 HCS 4 1.252 -7.508 -1.265 31 HG3 HCS 4 HG2 HCS 4 1.299 -5.759 -1.148 32 H HIS 5 H HIS 5 -1.907 -4.665 0.962 33 HA HIS 5 HA HIS 5 -4.516 -5.209 1.596 34 HB2 HIS 5 HB2 HIS 5 -4.424 -5.584 4.062 35 HB3 HIS 5 HB3 HIS 5 -3.848 -6.946 3.117 36 HD1 HIS 5 HD1 HIS 5 -2.903 -4.750 5.870 37 HD2 HIS 5 HD2 HIS 5 -0.976 -7.219 3.142 38 HE1 HIS 5 HE1 HIS 5 -0.606 -5.144 6.821 39 HE2 HIS 5 HE2 HIS 5 0.468 -6.793 5.247 40 H VAL 6 H VAL 6 -1.979 -3.901 3.635 41 HA VAL 6 HA VAL 6 -1.408 -1.819 4.301 42 HB VAL 6 HB VAL 6 -2.134 -0.529 1.767 43 HG11 VAL 6 HG11 VAL 6 -0.570 0.400 3.437 44 HG12 VAL 6 HG12 VAL 6 0.149 0.210 1.840 45 HG13 VAL 6 HG13 VAL 6 0.522 -0.948 3.119 46 HG21 VAL 6 HG21 VAL 6 -0.490 -1.734 0.415 47 HG22 VAL 6 HG22 VAL 6 -1.814 -2.789 0.913 48 HG23 VAL 6 HG23 VAL 6 -0.254 -2.886 1.731 49 H HIS 7 H HIS 7 -2.273 0.725 3.498 50 HA HIS 7 HA HIS 7 -4.868 0.862 4.818 51 HB2 HIS 7 HB2 HIS 7 -3.179 2.290 5.770 52 HB3 HIS 7 HB3 HIS 7 -2.791 2.965 4.199 53 HD1 HIS 7 HD1 HIS 7 -5.667 2.922 6.674 54 HD2 HIS 7 HD2 HIS 7 -4.141 5.210 3.560 55 HE1 HIS 7 HE1 HIS 7 -7.037 5.031 6.650 56 HE2 HIS 7 HE2 HIS 7 -6.248 6.281 4.606 57 H ARG 8 H ARG 8 -3.364 2.643 2.079 58 HA ARG 8 HA ARG 8 -5.927 3.368 1.046 59 HB2 ARG 8 HB2 ARG 8 -3.283 3.530 -0.403 60 HB3 ARG 8 HB3 ARG 8 -4.735 4.445 -0.748 61 HG2 ARG 8 HG2 ARG 8 -4.371 5.215 1.746 62 HG3 ARG 8 HG3 ARG 8 -2.697 4.847 1.332 63 HD2 ARG 8 HD2 ARG 8 -4.550 6.879 0.180 64 HD3 ARG 8 HD3 ARG 8 -2.904 7.078 0.755 65 HE ARG 8 HE ARG 8 -3.613 5.729 -1.784 66 HH11 ARG 8 HH11 ARG 8 -1.468 7.786 0.108 67 HH12 ARG 8 HH12 ARG 8 -0.435 8.141 -1.238 68 HH21 ARG 8 HH21 ARG 8 -2.279 6.245 -3.549 69 HH22 ARG 8 HH22 ARG 8 -0.895 7.282 -3.309 70 HA PRO 9 HA PRO 9 -6.395 -0.115 -1.663 71 HB2 PRO 9 HB2 PRO 9 -8.544 0.687 -3.009 72 HB3 PRO 9 HB3 PRO 9 -8.616 0.416 -1.265 73 HG2 PRO 9 HG2 PRO 9 -8.511 2.978 -2.775 74 HG3 PRO 9 HG3 PRO 9 -9.344 2.601 -1.258 75 HD2 PRO 9 HD2 PRO 9 -6.828 3.866 -1.548 76 HD3 PRO 9 HD3 PRO 9 -7.557 3.282 -0.043 77 H ASP 10 H ASP 10 -4.837 2.525 -2.614 78 HA ASP 10 HA ASP 10 -4.832 1.746 -5.439 79 HB2 ASP 10 HB2 ASP 10 -4.491 4.031 -6.060 80 HB3 ASP 10 HB3 ASP 10 -5.901 3.963 -5.019 81 H TRP 11 H TRP 11 -2.991 2.219 -2.602 82 HA TRP 11 HA TRP 11 -0.533 2.511 -4.179 83 HB2 TRP 11 HB2 TRP 11 0.518 3.466 -2.266 84 HB3 TRP 11 HB3 TRP 11 -1.070 4.195 -2.384 85 HD1 TRP 11 HD1 TRP 11 -1.848 1.048 -0.850 86 HE1 TRP 11 HE1 TRP 11 -1.896 1.230 1.690 87 HE3 TRP 11 HE3 TRP 11 0.541 5.523 -0.309 88 HZ2 TRP 11 HZ2 TRP 11 -1.027 3.022 3.696 89 HZ3 TRP 11 HZ3 TRP 11 0.895 6.407 1.959 90 HH2 TRP 11 HH2 TRP 11 0.115 5.179 3.925 91 HA PRO 12 HA PRO 12 0.809 -1.576 -3.177 92 HB2 PRO 12 HB2 PRO 12 3.471 -1.349 -2.922 93 HB3 PRO 12 HB3 PRO 12 2.664 -1.069 -4.470 94 HG2 PRO 12 HG2 PRO 12 3.633 0.917 -2.451 95 HG3 PRO 12 HG3 PRO 12 3.799 0.952 -4.204 96 HD2 PRO 12 HD2 PRO 12 1.891 2.357 -2.861 97 HD3 PRO 12 HD3 PRO 12 1.677 1.774 -4.520 98 H CYS 13 H CYS 13 2.762 -2.629 -1.613 99 HA CYS 13 HA CYS 13 1.890 -1.869 1.071 100 HB2 CYS 13 HB2 CYS 13 2.615 -4.061 1.804 101 HB3 CYS 13 HB3 CYS 13 1.519 -4.218 0.436 102 H TRP 14 H TRP 14 4.125 -0.709 -0.695 103 HA TRP 14 HA TRP 14 6.141 -0.679 1.424 104 HB2 TRP 14 HB2 TRP 14 7.914 -0.704 -0.421 105 HB3 TRP 14 HB3 TRP 14 7.107 -2.224 -0.056 106 HD1 TRP 14 HD1 TRP 14 5.448 -3.191 -1.868 107 HE1 TRP 14 HE1 TRP 14 5.214 -2.775 -4.398 108 HE3 TRP 14 HE3 TRP 14 8.091 1.156 -2.200 109 HZ2 TRP 14 HZ2 TRP 14 6.020 -0.833 -6.269 110 HZ3 TRP 14 HZ3 TRP 14 8.294 2.247 -4.393 111 HH2 TRP 14 HH2 TRP 14 7.275 1.272 -6.385 112 H TYR 15 H TYR 15 5.206 0.762 -1.672 113 HA TYR 15 HA TYR 15 5.546 2.826 -2.556 114 HB2 TYR 15 HB2 TYR 15 4.245 4.574 -1.157 115 HB3 TYR 15 HB3 TYR 15 3.392 3.186 -1.810 116 HD1 TYR 15 HD1 TYR 15 4.412 4.906 1.216 117 HD2 TYR 15 HD2 TYR 15 2.781 1.308 -0.346 118 HE1 TYR 15 HE1 TYR 15 3.633 4.288 3.464 119 HE2 TYR 15 HE2 TYR 15 2.007 0.682 1.879 120 HH TYR 15 HH TYR 15 2.462 1.149 4.197 121 H ARG 16 H ARG 16 7.684 3.232 -2.632 122 HA ARG 16 HA ARG 16 8.790 4.918 -0.487 123 HB2 ARG 16 HB2 ARG 16 10.118 2.652 -1.973 124 HB3 ARG 16 HB3 ARG 16 10.990 3.805 -0.972 125 HG2 ARG 16 HG2 ARG 16 10.018 3.022 0.992 126 HG3 ARG 16 HG3 ARG 16 8.705 2.215 0.133 127 HD2 ARG 16 HD2 ARG 16 10.130 0.513 -0.648 128 HD3 ARG 16 HD3 ARG 16 11.578 1.412 -0.183 129 HE ARG 16 HE ARG 16 10.042 0.934 2.111 130 HH11 ARG 16 HH11 ARG 16 11.923 -0.824 -0.251 131 HH12 ARG 16 HH12 ARG 16 12.413 -2.058 0.870 132 HH21 ARG 16 HH21 ARG 16 10.702 -0.672 3.594 133 HH22 ARG 16 HH22 ARG 16 11.728 -1.966 3.058 Start of MODEL 22 1 H2 PRO 1 HT1 PRO 1 -1.805 -1.694 -8.193 2 H3 PRO 1 HT2 PRO 1 -0.691 -1.242 -9.296 3 HA PRO 1 HA PRO 1 0.893 -1.855 -8.085 4 HB2 PRO 1 HB2 PRO 1 0.088 -0.617 -5.543 5 HB3 PRO 1 HB3 PRO 1 1.599 -0.466 -6.452 6 HG2 PRO 1 HG2 PRO 1 -0.216 1.511 -6.417 7 HG3 PRO 1 HG3 PRO 1 0.754 1.153 -7.859 8 HD2 PRO 1 HD2 PRO 1 -2.093 0.444 -7.264 9 HD3 PRO 1 HD3 PRO 1 -1.369 0.998 -8.781 10 H SER 2 H SER 2 1.477 -3.261 -6.225 11 HA SER 2 HA SER 2 -0.480 -5.307 -5.970 12 HB2 SER 2 HB2 SER 2 2.208 -5.020 -4.609 13 HB3 SER 2 HB3 SER 2 1.260 -6.503 -4.732 14 HG SER 2 HG SER 2 1.403 -6.127 -7.093 15 H ILE 3 H ILE 3 -2.203 -4.881 -4.725 16 HA ILE 3 HA ILE 3 -1.908 -3.603 -2.142 17 HB ILE 3 HB ILE 3 -4.380 -4.908 -3.256 18 HG12 ILE 3 HG12 ILE 3 -3.569 -2.008 -3.478 19 HG13 ILE 3 HG13 ILE 3 -3.473 -3.170 -4.800 20 HG21 ILE 3 HG21 ILE 3 -4.491 -4.481 -0.887 21 HG22 ILE 3 HG22 ILE 3 -5.532 -3.337 -1.736 22 HG23 ILE 3 HG23 ILE 3 -3.959 -2.817 -1.132 23 HD11 ILE 3 HD11 ILE 3 -5.985 -2.310 -3.384 24 HD12 ILE 3 HD12 ILE 3 -5.890 -3.483 -4.700 25 HD13 ILE 3 HD13 ILE 3 -5.462 -1.799 -4.988 26 H HCS 4 H HCS 4 -0.755 -4.958 -0.878 27 HCA HCS 4 HA HCS 4 -1.390 -7.764 -0.699 28 HB2 HCS 4 HB1 HCS 4 0.489 -6.146 1.022 29 HB3 HCS 4 HB2 HCS 4 0.482 -7.891 0.827 30 HG2 HCS 4 HG1 HCS 4 1.124 -7.636 -1.506 31 HG3 HCS 4 HG2 HCS 4 1.114 -5.888 -1.321 32 H HIS 5 H HIS 5 -1.504 -4.959 1.391 33 HA HIS 5 HA HIS 5 -3.836 -5.435 2.738 34 HB2 HIS 5 HB2 HIS 5 -3.051 -6.229 4.974 35 HB3 HIS 5 HB3 HIS 5 -2.951 -7.450 3.722 36 HD1 HIS 5 HD1 HIS 5 -0.944 -5.717 6.258 37 HD2 HIS 5 HD2 HIS 5 -0.275 -7.996 2.854 38 HE1 HIS 5 HE1 HIS 5 1.449 -6.476 6.413 39 HE2 HIS 5 HE2 HIS 5 1.779 -7.986 4.424 40 H VAL 6 H VAL 6 -3.478 -3.233 2.061 41 HA VAL 6 HA VAL 6 -1.697 -1.726 3.855 42 HB VAL 6 HB VAL 6 -2.182 -0.413 1.308 43 HG11 VAL 6 HG11 VAL 6 -0.515 0.347 2.861 44 HG12 VAL 6 HG12 VAL 6 0.273 -0.193 1.377 45 HG13 VAL 6 HG13 VAL 6 0.298 -1.220 2.812 46 HG21 VAL 6 HG21 VAL 6 -0.689 -3.034 1.238 47 HG22 VAL 6 HG22 VAL 6 -0.767 -1.849 -0.067 48 HG23 VAL 6 HG23 VAL 6 -2.227 -2.696 0.441 49 H HIS 7 H HIS 7 -2.295 0.672 3.878 50 HA HIS 7 HA HIS 7 -4.940 1.066 4.702 51 HB2 HIS 7 HB2 HIS 7 -3.205 2.533 5.501 52 HB3 HIS 7 HB3 HIS 7 -2.802 3.024 3.863 53 HD1 HIS 7 HD1 HIS 7 -5.497 3.503 6.470 54 HD2 HIS 7 HD2 HIS 7 -4.219 5.130 2.860 55 HE1 HIS 7 HE1 HIS 7 -6.834 5.615 6.165 56 HE2 HIS 7 HE2 HIS 7 -6.150 6.499 3.910 57 H ARG 8 H ARG 8 -3.391 2.414 1.764 58 HA ARG 8 HA ARG 8 -5.947 3.134 0.675 59 HB2 ARG 8 HB2 ARG 8 -3.280 3.076 -0.714 60 HB3 ARG 8 HB3 ARG 8 -4.713 3.891 -1.267 61 HG2 ARG 8 HG2 ARG 8 -4.571 5.378 0.715 62 HG3 ARG 8 HG3 ARG 8 -3.016 4.616 1.092 63 HD2 ARG 8 HD2 ARG 8 -2.096 5.289 -0.984 64 HD3 ARG 8 HD3 ARG 8 -3.662 5.859 -1.549 65 HE ARG 8 HE ARG 8 -2.914 7.265 0.772 66 HH11 ARG 8 HH11 ARG 8 -2.172 6.973 -2.653 67 HH12 ARG 8 HH12 ARG 8 -1.521 8.586 -2.766 68 HH21 ARG 8 HH21 ARG 8 -2.079 9.385 0.610 69 HH22 ARG 8 HH22 ARG 8 -1.484 9.955 -0.913 70 HA PRO 9 HA PRO 9 -6.076 -0.377 -2.182 71 HB2 PRO 9 HB2 PRO 9 -8.236 0.369 -3.569 72 HB3 PRO 9 HB3 PRO 9 -8.376 -0.156 -1.889 73 HG2 PRO 9 HG2 PRO 9 -8.601 2.554 -3.031 74 HG3 PRO 9 HG3 PRO 9 -9.288 1.908 -1.532 75 HD2 PRO 9 HD2 PRO 9 -6.887 3.466 -1.869 76 HD3 PRO 9 HD3 PRO 9 -7.582 2.848 -0.367 77 H ASP 10 H ASP 10 -4.785 2.428 -2.581 78 HA ASP 10 HA ASP 10 -4.822 2.606 -5.512 79 HB2 ASP 10 HB2 ASP 10 -5.595 4.669 -4.903 80 HB3 ASP 10 HB3 ASP 10 -4.864 4.592 -3.310 81 H TRP 11 H TRP 11 -2.866 2.097 -2.743 82 HA TRP 11 HA TRP 11 -0.447 2.555 -4.336 83 HB2 TRP 11 HB2 TRP 11 0.655 3.426 -2.404 84 HB3 TRP 11 HB3 TRP 11 -0.897 4.219 -2.526 85 HD1 TRP 11 HD1 TRP 11 -1.796 1.071 -1.018 86 HE1 TRP 11 HE1 TRP 11 -1.892 1.270 1.528 87 HE3 TRP 11 HE3 TRP 11 0.757 5.440 -0.454 88 HZ2 TRP 11 HZ2 TRP 11 -1.007 3.054 3.534 89 HZ3 TRP 11 HZ3 TRP 11 1.092 6.331 1.810 90 HH2 TRP 11 HH2 TRP 11 0.224 5.152 3.757 91 HA PRO 12 HA PRO 12 0.818 -1.572 -3.335 92 HB2 PRO 12 HB2 PRO 12 3.475 -1.429 -3.069 93 HB3 PRO 12 HB3 PRO 12 2.691 -1.062 -4.611 94 HG2 PRO 12 HG2 PRO 12 3.675 0.826 -2.503 95 HG3 PRO 12 HG3 PRO 12 3.904 0.908 -4.241 96 HD2 PRO 12 HD2 PRO 12 2.001 2.329 -2.929 97 HD3 PRO 12 HD3 PRO 12 1.819 1.794 -4.611 98 H CYS 13 H CYS 13 2.661 -2.708 -1.773 99 HA CYS 13 HA CYS 13 1.752 -2.038 0.915 100 HB2 CYS 13 HB2 CYS 13 2.570 -4.273 1.522 101 HB3 CYS 13 HB3 CYS 13 1.423 -4.334 0.188 102 H TRP 14 H TRP 14 4.026 -0.774 -0.747 103 HA TRP 14 HA TRP 14 6.012 -0.818 1.393 104 HB2 TRP 14 HB2 TRP 14 7.823 -0.838 -0.408 105 HB3 TRP 14 HB3 TRP 14 6.987 -2.355 -0.093 106 HD1 TRP 14 HD1 TRP 14 5.357 -3.262 -1.998 107 HE1 TRP 14 HE1 TRP 14 5.227 -2.795 -4.525 108 HE3 TRP 14 HE3 TRP 14 8.113 1.016 -2.145 109 HZ2 TRP 14 HZ2 TRP 14 6.150 -0.831 -6.337 110 HZ3 TRP 14 HZ3 TRP 14 8.427 2.147 -4.297 111 HH2 TRP 14 HH2 TRP 14 7.463 1.239 -6.348 112 H TYR 15 H TYR 15 5.206 0.697 -1.707 113 HA TYR 15 HA TYR 15 5.607 2.775 -2.530 114 HB2 TYR 15 HB2 TYR 15 4.310 4.524 -1.165 115 HB3 TYR 15 HB3 TYR 15 3.435 3.142 -1.807 116 HD1 TYR 15 HD1 TYR 15 4.622 4.775 1.251 117 HD2 TYR 15 HD2 TYR 15 2.667 1.369 -0.368 118 HE1 TYR 15 HE1 TYR 15 3.861 4.152 3.495 119 HE2 TYR 15 HE2 TYR 15 1.912 0.743 1.858 120 HH TYR 15 HH TYR 15 2.161 2.859 4.564 121 H ARG 16 H ARG 16 7.701 3.257 -2.596 122 HA ARG 16 HA ARG 16 8.878 4.579 -0.246 123 HB2 ARG 16 HB2 ARG 16 10.147 2.649 -2.190 124 HB3 ARG 16 HB3 ARG 16 11.054 3.588 -1.010 125 HG2 ARG 16 HG2 ARG 16 10.140 2.429 0.795 126 HG3 ARG 16 HG3 ARG 16 8.796 1.799 -0.166 127 HD2 ARG 16 HD2 ARG 16 10.557 0.114 0.379 128 HD3 ARG 16 HD3 ARG 16 10.271 0.317 -1.348 129 HE ARG 16 HE ARG 16 12.465 1.810 -0.101 130 HH11 ARG 16 HH11 ARG 16 11.441 -0.838 -2.143 131 HH12 ARG 16 HH12 ARG 16 12.989 -1.026 -2.898 132 HH21 ARG 16 HH21 ARG 16 14.506 1.579 -1.084 133 HH22 ARG 16 HH22 ARG 16 14.741 0.363 -2.302 Start of MODEL 23 1 H2 PRO 1 HT1 PRO 1 -1.905 -1.419 -8.179 2 H3 PRO 1 HT2 PRO 1 -0.770 -0.796 -9.173 3 HA PRO 1 HA PRO 1 0.659 -2.037 -8.306 4 HB2 PRO 1 HB2 PRO 1 0.513 -1.203 -5.522 5 HB3 PRO 1 HB3 PRO 1 1.818 -0.970 -6.694 6 HG2 PRO 1 HG2 PRO 1 0.239 1.061 -5.831 7 HG3 PRO 1 HG3 PRO 1 0.964 1.015 -7.450 8 HD2 PRO 1 HD2 PRO 1 -1.834 0.336 -6.600 9 HD3 PRO 1 HD3 PRO 1 -1.281 1.250 -8.014 10 H SER 2 H SER 2 1.134 -3.659 -6.427 11 HA SER 2 HA SER 2 -1.208 -5.307 -6.150 12 HB2 SER 2 HB2 SER 2 1.631 -5.710 -5.181 13 HB3 SER 2 HB3 SER 2 0.361 -6.936 -5.159 14 HG SER 2 HG SER 2 0.284 -6.236 -7.571 15 H ILE 3 H ILE 3 -2.618 -4.962 -4.597 16 HA ILE 3 HA ILE 3 -1.888 -3.692 -2.103 17 HB ILE 3 HB ILE 3 -4.542 -4.928 -2.847 18 HG12 ILE 3 HG12 ILE 3 -3.682 -2.046 -3.152 19 HG13 ILE 3 HG13 ILE 3 -3.781 -3.198 -4.483 20 HG21 ILE 3 HG21 ILE 3 -3.838 -2.809 -0.819 21 HG22 ILE 3 HG22 ILE 3 -4.220 -4.491 -0.457 22 HG23 ILE 3 HG23 ILE 3 -5.451 -3.433 -1.150 23 HD11 ILE 3 HD11 ILE 3 -6.082 -2.341 -2.747 24 HD12 ILE 3 HD12 ILE 3 -6.162 -3.436 -4.131 25 HD13 ILE 3 HD13 ILE 3 -5.733 -1.742 -4.369 26 H HCS 4 H HCS 4 -0.694 -4.972 -0.847 27 HCA HCS 4 HA HCS 4 -1.130 -7.784 -0.597 28 HB2 HCS 4 HB1 HCS 4 0.533 -5.947 1.133 29 HB3 HCS 4 HB2 HCS 4 0.641 -7.700 1.085 30 HG2 HCS 4 HG1 HCS 4 1.321 -7.538 -1.297 31 HG3 HCS 4 HG2 HCS 4 1.320 -5.789 -1.142 32 H HIS 5 H HIS 5 -1.514 -5.044 1.612 33 HA HIS 5 HA HIS 5 -4.016 -5.705 2.604 34 HB2 HIS 5 HB2 HIS 5 -3.536 -6.579 4.846 35 HB3 HIS 5 HB3 HIS 5 -2.927 -7.671 3.611 36 HD1 HIS 5 HD1 HIS 5 -1.912 -5.860 6.602 37 HD2 HIS 5 HD2 HIS 5 -0.057 -7.564 3.302 38 HE1 HIS 5 HE1 HIS 5 0.509 -6.099 7.236 39 HE2 HIS 5 HE2 HIS 5 1.577 -7.295 5.290 40 H VAL 6 H VAL 6 -2.955 -3.492 1.720 41 HA VAL 6 HA VAL 6 -1.710 -1.953 3.864 42 HB VAL 6 HB VAL 6 -2.063 -0.583 1.315 43 HG11 VAL 6 HG11 VAL 6 -0.582 0.227 3.055 44 HG12 VAL 6 HG12 VAL 6 0.334 -0.170 1.600 45 HG13 VAL 6 HG13 VAL 6 0.353 -1.268 2.980 46 HG21 VAL 6 HG21 VAL 6 -0.454 -3.133 1.350 47 HG22 VAL 6 HG22 VAL 6 -0.393 -1.908 0.082 48 HG23 VAL 6 HG23 VAL 6 -1.884 -2.803 0.372 49 H HIS 7 H HIS 7 -2.326 0.447 3.843 50 HA HIS 7 HA HIS 7 -5.036 0.735 4.533 51 HB2 HIS 7 HB2 HIS 7 -3.322 2.104 5.557 52 HB3 HIS 7 HB3 HIS 7 -2.901 2.799 4.002 53 HD1 HIS 7 HD1 HIS 7 -5.650 2.871 6.588 54 HD2 HIS 7 HD2 HIS 7 -4.338 4.981 3.261 55 HE1 HIS 7 HE1 HIS 7 -6.991 4.999 6.567 56 HE2 HIS 7 HE2 HIS 7 -6.040 6.338 4.662 57 H ARG 8 H ARG 8 -3.368 2.555 1.901 58 HA ARG 8 HA ARG 8 -5.880 3.177 0.686 59 HB2 ARG 8 HB2 ARG 8 -3.165 3.428 -0.602 60 HB3 ARG 8 HB3 ARG 8 -4.624 4.305 -1.021 61 HG2 ARG 8 HG2 ARG 8 -4.488 5.183 1.406 62 HG3 ARG 8 HG3 ARG 8 -2.805 4.661 1.304 63 HD2 ARG 8 HD2 ARG 8 -4.210 6.620 -0.491 64 HD3 ARG 8 HD3 ARG 8 -2.984 6.986 0.714 65 HE ARG 8 HE ARG 8 -1.494 5.536 -0.754 66 HH11 ARG 8 HH11 ARG 8 -4.135 7.469 -1.984 67 HH12 ARG 8 HH12 ARG 8 -3.389 7.740 -3.525 68 HH21 ARG 8 HH21 ARG 8 -0.493 5.917 -2.788 69 HH22 ARG 8 HH22 ARG 8 -1.342 6.832 -3.994 70 HA PRO 9 HA PRO 9 -5.910 -0.225 -2.207 71 HB2 PRO 9 HB2 PRO 9 -7.974 0.581 -3.723 72 HB3 PRO 9 HB3 PRO 9 -8.203 0.069 -2.047 73 HG2 PRO 9 HG2 PRO 9 -8.264 2.785 -3.215 74 HG3 PRO 9 HG3 PRO 9 -9.093 2.164 -1.781 75 HD2 PRO 9 HD2 PRO 9 -6.674 3.675 -1.882 76 HD3 PRO 9 HD3 PRO 9 -7.444 2.967 -0.452 77 H ASP 10 H ASP 10 -4.940 2.887 -2.824 78 HA ASP 10 HA ASP 10 -4.549 2.571 -5.698 79 HB2 ASP 10 HB2 ASP 10 -3.924 4.951 -3.940 80 HB3 ASP 10 HB3 ASP 10 -3.967 4.919 -5.696 81 H TRP 11 H TRP 11 -2.837 2.189 -2.767 82 HA TRP 11 HA TRP 11 -0.297 2.592 -4.179 83 HB2 TRP 11 HB2 TRP 11 0.696 3.429 -2.195 84 HB3 TRP 11 HB3 TRP 11 -0.853 4.221 -2.346 85 HD1 TRP 11 HD1 TRP 11 -1.725 1.005 -0.933 86 HE1 TRP 11 HE1 TRP 11 -1.893 1.141 1.609 87 HE3 TRP 11 HE3 TRP 11 0.621 5.473 -0.194 88 HZ2 TRP 11 HZ2 TRP 11 -1.122 2.897 3.684 89 HZ3 TRP 11 HZ3 TRP 11 0.858 6.318 2.098 90 HH2 TRP 11 HH2 TRP 11 0.010 5.044 3.995 91 HA PRO 12 HA PRO 12 0.880 -1.561 -3.199 92 HB2 PRO 12 HB2 PRO 12 3.528 -1.415 -2.953 93 HB3 PRO 12 HB3 PRO 12 2.747 -1.024 -4.490 94 HG2 PRO 12 HG2 PRO 12 3.711 0.832 -2.342 95 HG3 PRO 12 HG3 PRO 12 3.973 0.930 -4.081 96 HD2 PRO 12 HD2 PRO 12 2.051 2.341 -2.794 97 HD3 PRO 12 HD3 PRO 12 1.885 1.810 -4.477 98 H CYS 13 H CYS 13 2.801 -2.631 -1.626 99 HA CYS 13 HA CYS 13 1.866 -1.937 1.049 100 HB2 CYS 13 HB2 CYS 13 2.716 -4.127 1.720 101 HB3 CYS 13 HB3 CYS 13 1.599 -4.260 0.366 102 H TRP 14 H TRP 14 4.112 -0.647 -0.629 103 HA TRP 14 HA TRP 14 6.088 -0.612 1.528 104 HB2 TRP 14 HB2 TRP 14 7.906 -0.622 -0.266 105 HB3 TRP 14 HB3 TRP 14 7.094 -2.151 0.044 106 HD1 TRP 14 HD1 TRP 14 5.496 -3.093 -1.843 107 HE1 TRP 14 HE1 TRP 14 5.315 -2.601 -4.362 108 HE3 TRP 14 HE3 TRP 14 8.137 1.260 -1.980 109 HZ2 TRP 14 HZ2 TRP 14 6.182 -0.604 -6.170 110 HZ3 TRP 14 HZ3 TRP 14 8.406 2.413 -4.125 111 HH2 TRP 14 HH2 TRP 14 7.446 1.499 -6.182 112 H TYR 15 H TYR 15 5.155 0.851 -1.564 113 HA TYR 15 HA TYR 15 5.439 2.934 -2.424 114 HB2 TYR 15 HB2 TYR 15 4.240 4.686 -0.941 115 HB3 TYR 15 HB3 TYR 15 3.327 3.341 -1.612 116 HD1 TYR 15 HD1 TYR 15 4.533 4.906 1.455 117 HD2 TYR 15 HD2 TYR 15 2.678 1.464 -0.210 118 HE1 TYR 15 HE1 TYR 15 3.828 4.205 3.704 119 HE2 TYR 15 HE2 TYR 15 1.969 0.760 2.004 120 HH TYR 15 HH TYR 15 2.508 1.084 4.326 121 H ARG 16 H ARG 16 7.545 3.380 -2.602 122 HA ARG 16 HA ARG 16 8.744 5.073 -0.534 123 HB2 ARG 16 HB2 ARG 16 10.083 2.673 -1.789 124 HB3 ARG 16 HB3 ARG 16 10.846 3.806 -0.685 125 HG2 ARG 16 HG2 ARG 16 9.484 3.082 1.132 126 HG3 ARG 16 HG3 ARG 16 8.450 2.147 0.054 127 HD2 ARG 16 HD2 ARG 16 10.154 0.829 1.385 128 HD3 ARG 16 HD3 ARG 16 10.124 0.548 -0.359 129 HE ARG 16 HE ARG 16 12.082 2.088 -0.466 130 HH11 ARG 16 HH11 ARG 16 11.350 0.460 2.556 131 HH12 ARG 16 HH12 ARG 16 12.995 0.483 3.100 132 HH21 ARG 16 HH21 ARG 16 14.246 2.092 0.250 133 HH22 ARG 16 HH22 ARG 16 14.640 1.394 1.789 Start of MODEL 24 1 H2 PRO 1 HT1 PRO 1 -2.040 -0.840 -7.048 2 H3 PRO 1 HT2 PRO 1 -1.696 -0.692 -8.634 3 HA PRO 1 HA PRO 1 -0.098 -2.062 -8.579 4 HB2 PRO 1 HB2 PRO 1 1.298 -1.782 -6.151 5 HB3 PRO 1 HB3 PRO 1 1.776 -1.150 -7.733 6 HG2 PRO 1 HG2 PRO 1 0.386 0.204 -5.499 7 HG3 PRO 1 HG3 PRO 1 1.491 0.875 -6.708 8 HD2 PRO 1 HD2 PRO 1 -1.151 1.337 -6.812 9 HD3 PRO 1 HD3 PRO 1 -0.188 1.134 -8.287 10 H SER 2 H SER 2 0.836 -3.854 -6.948 11 HA SER 2 HA SER 2 -1.377 -5.408 -6.231 12 HB2 SER 2 HB2 SER 2 1.504 -5.726 -5.382 13 HB3 SER 2 HB3 SER 2 0.261 -6.974 -5.304 14 HG SER 2 HG SER 2 1.641 -7.057 -7.189 15 H ILE 3 H ILE 3 -2.677 -5.179 -4.581 16 HA ILE 3 HA ILE 3 -1.821 -3.806 -2.168 17 HB ILE 3 HB ILE 3 -4.506 -5.060 -2.745 18 HG12 ILE 3 HG12 ILE 3 -3.679 -2.172 -3.100 19 HG13 ILE 3 HG13 ILE 3 -3.900 -3.316 -4.420 20 HG21 ILE 3 HG21 ILE 3 -3.657 -2.969 -0.747 21 HG22 ILE 3 HG22 ILE 3 -4.071 -4.646 -0.392 22 HG23 ILE 3 HG23 ILE 3 -5.305 -3.546 -1.001 23 HD11 ILE 3 HD11 ILE 3 -6.017 -2.402 -2.494 24 HD12 ILE 3 HD12 ILE 3 -6.248 -3.574 -3.790 25 HD13 ILE 3 HD13 ILE 3 -5.851 -1.898 -4.176 26 H HCS 4 H HCS 4 -0.528 -5.099 -1.002 27 HCA HCS 4 HA HCS 4 -1.015 -7.890 -0.605 28 HB2 HCS 4 HB1 HCS 4 0.741 -6.100 1.069 29 HB3 HCS 4 HB2 HCS 4 0.872 -7.839 0.876 30 HG2 HCS 4 HG1 HCS 4 1.471 -7.517 -1.474 31 HG3 HCS 4 HG2 HCS 4 1.378 -5.778 -1.252 32 H HIS 5 H HIS 5 -1.094 -5.081 1.500 33 HA HIS 5 HA HIS 5 -3.524 -5.541 2.705 34 HB2 HIS 5 HB2 HIS 5 -2.880 -6.314 4.975 35 HB3 HIS 5 HB3 HIS 5 -2.607 -7.532 3.743 36 HD1 HIS 5 HD1 HIS 5 -0.929 -5.708 6.437 37 HD2 HIS 5 HD2 HIS 5 0.185 -7.917 3.105 38 HE1 HIS 5 HE1 HIS 5 1.471 -6.336 6.820 39 HE2 HIS 5 HE2 HIS 5 2.183 -7.466 4.687 40 H VAL 6 H VAL 6 -3.400 -3.347 2.140 41 HA VAL 6 HA VAL 6 -1.683 -1.729 3.895 42 HB VAL 6 HB VAL 6 -2.159 -0.468 1.319 43 HG11 VAL 6 HG11 VAL 6 0.233 -0.014 1.494 44 HG12 VAL 6 HG12 VAL 6 0.341 -1.096 2.883 45 HG13 VAL 6 HG13 VAL 6 -0.615 0.384 2.988 46 HG21 VAL 6 HG21 VAL 6 -2.007 -2.765 0.496 47 HG22 VAL 6 HG22 VAL 6 -0.476 -2.966 1.343 48 HG23 VAL 6 HG23 VAL 6 -0.604 -1.808 0.018 49 H HIS 7 H HIS 7 -2.367 0.678 3.704 50 HA HIS 7 HA HIS 7 -5.074 0.914 4.498 51 HB2 HIS 7 HB2 HIS 7 -3.390 2.353 5.445 52 HB3 HIS 7 HB3 HIS 7 -2.967 2.971 3.859 53 HD1 HIS 7 HD1 HIS 7 -5.751 3.145 6.401 54 HD2 HIS 7 HD2 HIS 7 -4.399 5.134 3.013 55 HE1 HIS 7 HE1 HIS 7 -7.118 5.247 6.263 56 HE2 HIS 7 HE2 HIS 7 -6.174 6.512 4.299 57 H ARG 8 H ARG 8 -3.490 2.702 1.807 58 HA ARG 8 HA ARG 8 -5.992 3.306 0.589 59 HB2 ARG 8 HB2 ARG 8 -3.286 3.394 -0.739 60 HB3 ARG 8 HB3 ARG 8 -4.727 4.266 -1.215 61 HG2 ARG 8 HG2 ARG 8 -4.585 5.503 0.961 62 HG3 ARG 8 HG3 ARG 8 -3.000 4.740 1.179 63 HD2 ARG 8 HD2 ARG 8 -2.252 5.680 -0.936 64 HD3 ARG 8 HD3 ARG 8 -3.826 6.441 -1.150 65 HE ARG 8 HE ARG 8 -3.019 7.448 1.208 66 HH11 ARG 8 HH11 ARG 8 -1.428 7.189 -1.908 67 HH12 ARG 8 HH12 ARG 8 -0.431 8.584 -1.651 68 HH21 ARG 8 HH21 ARG 8 -1.697 9.297 1.531 69 HH22 ARG 8 HH22 ARG 8 -0.580 9.770 0.290 70 HA PRO 9 HA PRO 9 -6.095 -0.238 -2.134 71 HB2 PRO 9 HB2 PRO 9 -8.125 0.515 -3.710 72 HB3 PRO 9 HB3 PRO 9 -8.380 0.101 -2.014 73 HG2 PRO 9 HG2 PRO 9 -8.389 2.753 -3.323 74 HG3 PRO 9 HG3 PRO 9 -9.233 2.213 -1.861 75 HD2 PRO 9 HD2 PRO 9 -6.791 3.684 -2.032 76 HD3 PRO 9 HD3 PRO 9 -7.580 3.071 -0.572 77 H ASP 10 H ASP 10 -4.907 2.724 -2.884 78 HA ASP 10 HA ASP 10 -4.605 2.188 -5.751 79 HB2 ASP 10 HB2 ASP 10 -4.451 4.757 -4.173 80 HB3 ASP 10 HB3 ASP 10 -4.005 4.628 -5.869 81 H TRP 11 H TRP 11 -2.888 2.192 -2.825 82 HA TRP 11 HA TRP 11 -0.378 2.617 -4.284 83 HB2 TRP 11 HB2 TRP 11 0.609 3.529 -2.317 84 HB3 TRP 11 HB3 TRP 11 -0.964 4.271 -2.490 85 HD1 TRP 11 HD1 TRP 11 -1.820 1.100 -0.995 86 HE1 TRP 11 HE1 TRP 11 -1.979 1.297 1.546 87 HE3 TRP 11 HE3 TRP 11 0.581 5.563 -0.372 88 HZ2 TRP 11 HZ2 TRP 11 -1.180 3.104 3.578 89 HZ3 TRP 11 HZ3 TRP 11 0.844 6.455 1.901 90 HH2 TRP 11 HH2 TRP 11 -0.023 5.245 3.834 91 HA PRO 12 HA PRO 12 0.874 -1.492 -3.277 92 HB2 PRO 12 HB2 PRO 12 3.526 -1.308 -2.976 93 HB3 PRO 12 HB3 PRO 12 2.758 -0.976 -4.534 94 HG2 PRO 12 HG2 PRO 12 3.723 0.947 -2.451 95 HG3 PRO 12 HG3 PRO 12 3.923 1.015 -4.199 96 HD2 PRO 12 HD2 PRO 12 2.011 2.414 -2.848 97 HD3 PRO 12 HD3 PRO 12 1.843 1.904 -4.537 98 H CYS 13 H CYS 13 2.768 -2.567 -1.688 99 HA CYS 13 HA CYS 13 1.750 -1.944 0.976 100 HB2 CYS 13 HB2 CYS 13 2.610 -4.144 1.595 101 HB3 CYS 13 HB3 CYS 13 1.572 -4.250 0.177 102 H TRP 14 H TRP 14 4.060 -0.634 -0.661 103 HA TRP 14 HA TRP 14 5.987 -0.631 1.533 104 HB2 TRP 14 HB2 TRP 14 7.837 -0.683 -0.232 105 HB3 TRP 14 HB3 TRP 14 6.999 -2.194 0.086 106 HD1 TRP 14 HD1 TRP 14 5.379 -3.126 -1.856 107 HE1 TRP 14 HE1 TRP 14 5.294 -2.657 -4.380 108 HE3 TRP 14 HE3 TRP 14 8.177 1.138 -1.972 109 HZ2 TRP 14 HZ2 TRP 14 6.265 -0.717 -6.179 110 HZ3 TRP 14 HZ3 TRP 14 8.534 2.252 -4.127 111 HH2 TRP 14 HH2 TRP 14 7.594 1.342 -6.188 112 H TYR 15 H TYR 15 5.237 0.835 -1.612 113 HA TYR 15 HA TYR 15 5.669 2.906 -2.456 114 HB2 TYR 15 HB2 TYR 15 4.335 4.674 -1.158 115 HB3 TYR 15 HB3 TYR 15 3.477 3.292 -1.809 116 HD1 TYR 15 HD1 TYR 15 4.378 5.075 1.231 117 HD2 TYR 15 HD2 TYR 15 2.799 1.453 -0.328 118 HE1 TYR 15 HE1 TYR 15 3.479 4.515 3.451 119 HE2 TYR 15 HE2 TYR 15 1.904 0.884 1.863 120 HH TYR 15 HH TYR 15 2.314 1.423 4.233 121 H ARG 16 H ARG 16 7.902 2.993 -2.230 122 HA ARG 16 HA ARG 16 8.860 4.750 -0.072 123 HB2 ARG 16 HB2 ARG 16 10.274 2.442 -1.413 124 HB3 ARG 16 HB3 ARG 16 11.016 3.521 -0.240 125 HG2 ARG 16 HG2 ARG 16 9.769 2.676 1.518 126 HG3 ARG 16 HG3 ARG 16 8.532 2.010 0.450 127 HD2 ARG 16 HD2 ARG 16 10.077 0.317 -0.326 128 HD3 ARG 16 HD3 ARG 16 11.371 1.010 0.651 129 HE ARG 16 HE ARG 16 9.546 0.478 2.521 130 HH11 ARG 16 HH11 ARG 16 10.699 -1.486 -0.137 131 HH12 ARG 16 HH12 ARG 16 10.495 -2.983 0.716 132 HH21 ARG 16 HH21 ARG 16 9.263 -1.495 3.644 133 HH22 ARG 16 HH22 ARG 16 9.660 -2.991 2.853 Start of MODEL 25 1 H2 PRO 1 HT1 PRO 1 -3.082 -1.735 -7.657 2 H3 PRO 1 HT2 PRO 1 -2.240 -1.086 -8.893 3 HA PRO 1 HA PRO 1 -0.591 -2.259 -8.384 4 HB2 PRO 1 HB2 PRO 1 -0.151 -1.407 -5.632 5 HB3 PRO 1 HB3 PRO 1 0.865 -1.162 -7.062 6 HG2 PRO 1 HG2 PRO 1 -0.524 0.858 -5.916 7 HG3 PRO 1 HG3 PRO 1 -0.210 0.781 -7.659 8 HD2 PRO 1 HD2 PRO 1 -2.702 0.047 -6.147 9 HD3 PRO 1 HD3 PRO 1 -2.532 0.958 -7.660 10 H SER 2 H SER 2 0.350 -3.886 -6.731 11 HA SER 2 HA SER 2 -1.737 -5.698 -6.067 12 HB2 SER 2 HB2 SER 2 1.208 -5.810 -5.371 13 HB3 SER 2 HB3 SER 2 0.072 -7.152 -5.259 14 HG SER 2 HG SER 2 0.716 -5.752 -7.650 15 H ILE 3 H ILE 3 -3.065 -5.081 -4.454 16 HA ILE 3 HA ILE 3 -2.129 -3.803 -2.073 17 HB ILE 3 HB ILE 3 -4.792 -5.132 -2.506 18 HG12 ILE 3 HG12 ILE 3 -4.049 -2.244 -2.972 19 HG13 ILE 3 HG13 ILE 3 -4.243 -3.434 -4.255 20 HG21 ILE 3 HG21 ILE 3 -3.953 -2.939 -0.616 21 HG22 ILE 3 HG22 ILE 3 -4.238 -4.621 -0.177 22 HG23 ILE 3 HG23 ILE 3 -5.570 -3.628 -0.762 23 HD11 ILE 3 HD11 ILE 3 -6.390 -2.557 -2.337 24 HD12 ILE 3 HD12 ILE 3 -6.580 -3.719 -3.653 25 HD13 ILE 3 HD13 ILE 3 -6.216 -2.027 -4.009 26 H HCS 4 H HCS 4 -0.686 -5.083 -1.019 27 HCA HCS 4 HA HCS 4 -1.099 -7.838 -0.492 28 HB2 HCS 4 HB1 HCS 4 0.645 -5.907 1.046 29 HB3 HCS 4 HB2 HCS 4 0.767 -7.659 1.063 30 HG2 HCS 4 HG1 HCS 4 1.317 -7.589 -1.354 31 HG3 HCS 4 HG2 HCS 4 1.332 -5.835 -1.262 32 H HIS 5 H HIS 5 -1.252 -5.002 1.606 33 HA HIS 5 HA HIS 5 -3.702 -5.536 2.791 34 HB2 HIS 5 HB2 HIS 5 -3.051 -6.292 5.051 35 HB3 HIS 5 HB3 HIS 5 -2.677 -7.486 3.821 36 HD1 HIS 5 HD1 HIS 5 -1.175 -5.626 6.574 37 HD2 HIS 5 HD2 HIS 5 0.131 -7.677 3.212 38 HE1 HIS 5 HE1 HIS 5 1.272 -6.064 6.963 39 HE2 HIS 5 HE2 HIS 5 1.971 -7.506 5.020 40 H VAL 6 H VAL 6 -2.822 -3.370 1.785 41 HA VAL 6 HA VAL 6 -1.408 -1.760 3.782 42 HB VAL 6 HB VAL 6 -1.901 -0.442 1.231 43 HG11 VAL 6 HG11 VAL 6 0.545 -0.102 1.353 44 HG12 VAL 6 HG12 VAL 6 0.581 -1.116 2.801 45 HG13 VAL 6 HG13 VAL 6 -0.311 0.410 2.808 46 HG21 VAL 6 HG21 VAL 6 -1.791 -2.705 0.332 47 HG22 VAL 6 HG22 VAL 6 -0.269 -2.975 1.179 48 HG23 VAL 6 HG23 VAL 6 -0.360 -1.775 -0.112 49 H HIS 7 H HIS 7 -2.086 0.655 3.698 50 HA HIS 7 HA HIS 7 -4.794 0.932 4.459 51 HB2 HIS 7 HB2 HIS 7 -3.123 2.431 5.373 52 HB3 HIS 7 HB3 HIS 7 -2.695 2.996 3.765 53 HD1 HIS 7 HD1 HIS 7 -5.602 3.162 6.204 54 HD2 HIS 7 HD2 HIS 7 -4.046 5.179 2.920 55 HE1 HIS 7 HE1 HIS 7 -6.980 5.252 5.984 56 HE2 HIS 7 HE2 HIS 7 -6.107 6.391 3.913 57 H ARG 8 H ARG 8 -3.187 2.624 1.724 58 HA ARG 8 HA ARG 8 -5.706 3.143 0.471 59 HB2 ARG 8 HB2 ARG 8 -2.982 3.357 -0.802 60 HB3 ARG 8 HB3 ARG 8 -4.447 4.169 -1.304 61 HG2 ARG 8 HG2 ARG 8 -4.389 5.403 0.884 62 HG3 ARG 8 HG3 ARG 8 -2.776 4.712 1.115 63 HD2 ARG 8 HD2 ARG 8 -1.970 5.752 -0.873 64 HD3 ARG 8 HD3 ARG 8 -3.589 6.294 -1.297 65 HE ARG 8 HE ARG 8 -2.912 7.357 1.203 66 HH11 ARG 8 HH11 ARG 8 -2.001 7.673 -2.167 67 HH12 ARG 8 HH12 ARG 8 -1.476 9.319 -2.003 68 HH21 ARG 8 HH21 ARG 8 -2.248 9.538 1.411 69 HH22 ARG 8 HH22 ARG 8 -1.640 10.378 0.018 70 HA PRO 9 HA PRO 9 -5.500 -0.351 -2.332 71 HB2 PRO 9 HB2 PRO 9 -7.543 0.304 -3.941 72 HB3 PRO 9 HB3 PRO 9 -7.809 -0.201 -2.272 73 HG2 PRO 9 HG2 PRO 9 -8.015 2.485 -3.477 74 HG3 PRO 9 HG3 PRO 9 -8.822 1.832 -2.042 75 HD2 PRO 9 HD2 PRO 9 -6.484 3.494 -2.147 76 HD3 PRO 9 HD3 PRO 9 -7.257 2.806 -0.713 77 H ASP 10 H ASP 10 -4.800 2.846 -3.043 78 HA ASP 10 HA ASP 10 -4.306 2.445 -5.890 79 HB2 ASP 10 HB2 ASP 10 -4.181 4.924 -4.158 80 HB3 ASP 10 HB3 ASP 10 -3.855 4.899 -5.884 81 H TRP 11 H TRP 11 -2.617 2.282 -2.960 82 HA TRP 11 HA TRP 11 -0.094 2.734 -4.394 83 HB2 TRP 11 HB2 TRP 11 0.905 3.578 -2.403 84 HB3 TRP 11 HB3 TRP 11 -0.645 4.364 -2.558 85 HD1 TRP 11 HD1 TRP 11 -1.559 1.175 -1.134 86 HE1 TRP 11 HE1 TRP 11 -1.692 1.319 1.407 87 HE3 TRP 11 HE3 TRP 11 0.912 5.579 -0.459 88 HZ2 TRP 11 HZ2 TRP 11 -0.856 3.086 3.468 89 HZ3 TRP 11 HZ3 TRP 11 1.217 6.433 1.828 90 HH2 TRP 11 HH2 TRP 11 0.349 5.199 3.748 91 HA PRO 12 HA PRO 12 1.069 -1.425 -3.493 92 HB2 PRO 12 HB2 PRO 12 3.718 -1.277 -3.171 93 HB3 PRO 12 HB3 PRO 12 2.962 -0.912 -4.725 94 HG2 PRO 12 HG2 PRO 12 3.915 0.970 -2.603 95 HG3 PRO 12 HG3 PRO 12 4.158 1.055 -4.345 96 HD2 PRO 12 HD2 PRO 12 2.243 2.469 -3.050 97 HD3 PRO 12 HD3 PRO 12 2.074 1.932 -4.730 98 H CYS 13 H CYS 13 2.853 -2.619 -1.919 99 HA CYS 13 HA CYS 13 1.957 -1.913 0.765 100 HB2 CYS 13 HB2 CYS 13 2.707 -4.129 1.431 101 HB3 CYS 13 HB3 CYS 13 1.638 -4.228 0.039 102 H TRP 14 H TRP 14 4.247 -0.745 -0.948 103 HA TRP 14 HA TRP 14 6.225 -0.721 1.205 104 HB2 TRP 14 HB2 TRP 14 8.021 -0.788 -0.611 105 HB3 TRP 14 HB3 TRP 14 7.184 -2.292 -0.258 106 HD1 TRP 14 HD1 TRP 14 5.526 -3.240 -2.110 107 HE1 TRP 14 HE1 TRP 14 5.336 -2.806 -4.641 108 HE3 TRP 14 HE3 TRP 14 8.302 1.026 -2.398 109 HZ2 TRP 14 HZ2 TRP 14 6.229 -0.877 -6.506 110 HZ3 TRP 14 HZ3 TRP 14 8.571 2.124 -4.577 111 HH2 TRP 14 HH2 TRP 14 7.557 1.185 -6.590 112 H TYR 15 H TYR 15 5.392 0.715 -1.921 113 HA TYR 15 HA TYR 15 5.667 2.747 -2.825 114 HB2 TYR 15 HB2 TYR 15 4.667 4.642 -1.322 115 HB3 TYR 15 HB3 TYR 15 3.646 3.376 -1.976 116 HD1 TYR 15 HD1 TYR 15 3.001 1.462 -0.501 117 HD2 TYR 15 HD2 TYR 15 4.792 4.994 1.034 118 HE1 TYR 15 HE1 TYR 15 2.203 0.886 1.729 119 HE2 TYR 15 HE2 TYR 15 4.007 4.424 3.287 120 HH TYR 15 HH TYR 15 2.278 3.095 4.342 121 H ARG 16 H ARG 16 6.486 3.768 0.503 122 HA ARG 16 HA ARG 16 8.270 4.915 1.313 123 HB2 ARG 16 HB2 ARG 16 9.642 3.528 -0.996 124 HB3 ARG 16 HB3 ARG 16 10.495 4.464 0.224 125 HG2 ARG 16 HG2 ARG 16 10.385 2.815 1.734 126 HG3 ARG 16 HG3 ARG 16 8.712 2.424 1.327 127 HD2 ARG 16 HD2 ARG 16 10.329 0.589 0.850 128 HD3 ARG 16 HD3 ARG 16 9.407 1.116 -0.557 129 HE ARG 16 HE ARG 16 11.833 2.536 -0.457 130 HH11 ARG 16 HH11 ARG 16 10.676 -0.730 -1.017 131 HH12 ARG 16 HH12 ARG 16 11.959 -1.126 -2.114 132 HH21 ARG 16 HH21 ARG 16 13.508 2.017 -1.891 133 HH22 ARG 16 HH22 ARG 16 13.572 0.443 -2.614 Start of MODEL 26 1 H2 PRO 1 HT1 PRO 1 -3.058 -1.795 -7.537 2 H3 PRO 1 HT2 PRO 1 -2.234 -0.949 -8.668 3 HA PRO 1 HA PRO 1 -0.613 -2.242 -8.318 4 HB2 PRO 1 HB2 PRO 1 0.062 -1.571 -5.589 5 HB3 PRO 1 HB3 PRO 1 0.881 -1.090 -7.082 6 HG2 PRO 1 HG2 PRO 1 -0.519 0.650 -5.530 7 HG3 PRO 1 HG3 PRO 1 -0.320 0.837 -7.281 8 HD2 PRO 1 HD2 PRO 1 -2.652 -0.285 -5.751 9 HD3 PRO 1 HD3 PRO 1 -2.651 0.862 -7.103 10 H SER 2 H SER 2 0.417 -3.938 -6.752 11 HA SER 2 HA SER 2 -1.586 -5.808 -6.058 12 HB2 SER 2 HB2 SER 2 1.334 -5.779 -5.272 13 HB3 SER 2 HB3 SER 2 0.263 -7.179 -5.250 14 HG SER 2 HG SER 2 0.267 -7.252 -7.406 15 H ILE 3 H ILE 3 -2.965 -5.319 -4.454 16 HA ILE 3 HA ILE 3 -2.133 -3.938 -2.076 17 HB ILE 3 HB ILE 3 -4.740 -5.366 -2.579 18 HG12 ILE 3 HG12 ILE 3 -4.052 -2.455 -3.039 19 HG13 ILE 3 HG13 ILE 3 -4.231 -3.656 -4.314 20 HG21 ILE 3 HG21 ILE 3 -5.613 -3.862 -0.854 21 HG22 ILE 3 HG22 ILE 3 -4.005 -3.171 -0.646 22 HG23 ILE 3 HG23 ILE 3 -4.297 -4.859 -0.229 23 HD11 ILE 3 HD11 ILE 3 -6.564 -3.958 -3.725 24 HD12 ILE 3 HD12 ILE 3 -6.219 -2.266 -4.078 25 HD13 ILE 3 HD13 ILE 3 -6.397 -2.799 -2.406 26 H HCS 4 H HCS 4 -0.651 -5.166 -1.024 27 HCA HCS 4 HA HCS 4 -0.949 -7.933 -0.498 28 HB2 HCS 4 HB1 HCS 4 0.734 -5.925 1.003 29 HB3 HCS 4 HB2 HCS 4 0.933 -7.670 1.021 30 HG2 HCS 4 HG1 HCS 4 1.400 -7.586 -1.410 31 HG3 HCS 4 HG2 HCS 4 1.323 -5.838 -1.331 32 H HIS 5 H HIS 5 -1.306 -5.088 1.576 33 HA HIS 5 HA HIS 5 -3.783 -5.775 2.610 34 HB2 HIS 5 HB2 HIS 5 -3.290 -6.463 4.905 35 HB3 HIS 5 HB3 HIS 5 -2.605 -7.610 3.767 36 HD1 HIS 5 HD1 HIS 5 -1.732 -5.422 6.575 37 HD2 HIS 5 HD2 HIS 5 0.257 -7.481 3.564 38 HE1 HIS 5 HE1 HIS 5 0.666 -5.549 7.320 39 HE2 HIS 5 HE2 HIS 5 1.813 -6.942 5.562 40 H VAL 6 H VAL 6 -2.684 -3.582 1.557 41 HA VAL 6 HA VAL 6 -1.574 -1.869 3.614 42 HB VAL 6 HB VAL 6 -2.058 -0.496 1.131 43 HG11 VAL 6 HG11 VAL 6 -0.428 0.227 2.752 44 HG12 VAL 6 HG12 VAL 6 0.378 -0.174 1.234 45 HG13 VAL 6 HG13 VAL 6 0.449 -1.297 2.594 46 HG21 VAL 6 HG21 VAL 6 -1.996 -2.658 0.066 47 HG22 VAL 6 HG22 VAL 6 -0.522 -3.072 0.934 48 HG23 VAL 6 HG23 VAL 6 -0.502 -1.786 -0.271 49 H HIS 7 H HIS 7 -2.343 0.424 3.711 50 HA HIS 7 HA HIS 7 -5.081 0.554 4.367 51 HB2 HIS 7 HB2 HIS 7 -3.498 1.964 5.507 52 HB3 HIS 7 HB3 HIS 7 -3.011 2.722 4.000 53 HD1 HIS 7 HD1 HIS 7 -6.011 2.542 6.310 54 HD2 HIS 7 HD2 HIS 7 -4.388 4.952 3.345 55 HE1 HIS 7 HE1 HIS 7 -7.412 4.630 6.303 56 HE2 HIS 7 HE2 HIS 7 -6.314 6.139 4.610 57 H ARG 8 H ARG 8 -3.392 2.455 1.823 58 HA ARG 8 HA ARG 8 -5.902 3.052 0.566 59 HB2 ARG 8 HB2 ARG 8 -3.166 3.517 -0.618 60 HB3 ARG 8 HB3 ARG 8 -4.652 4.363 -0.993 61 HG2 ARG 8 HG2 ARG 8 -4.588 5.051 1.492 62 HG3 ARG 8 HG3 ARG 8 -2.879 4.630 1.369 63 HD2 ARG 8 HD2 ARG 8 -4.379 6.635 -0.286 64 HD3 ARG 8 HD3 ARG 8 -3.177 6.978 0.951 65 HE ARG 8 HE ARG 8 -1.712 5.558 -0.707 66 HH11 ARG 8 HH11 ARG 8 -4.085 8.016 -1.474 67 HH12 ARG 8 HH12 ARG 8 -3.238 8.575 -2.879 68 HH21 ARG 8 HH21 ARG 8 -0.590 6.303 -2.568 69 HH22 ARG 8 HH22 ARG 8 -1.255 7.605 -3.496 70 HA PRO 9 HA PRO 9 -5.645 -0.273 -2.374 71 HB2 PRO 9 HB2 PRO 9 -7.661 0.487 -3.996 72 HB3 PRO 9 HB3 PRO 9 -7.938 -0.124 -2.365 73 HG2 PRO 9 HG2 PRO 9 -8.194 2.612 -3.404 74 HG3 PRO 9 HG3 PRO 9 -8.930 1.878 -1.973 75 HD2 PRO 9 HD2 PRO 9 -6.608 3.567 -2.115 76 HD3 PRO 9 HD3 PRO 9 -7.358 2.861 -0.676 77 H ASP 10 H ASP 10 -4.799 2.894 -3.009 78 HA ASP 10 HA ASP 10 -4.293 2.452 -5.857 79 HB2 ASP 10 HB2 ASP 10 -4.362 4.982 -4.206 80 HB3 ASP 10 HB3 ASP 10 -3.941 4.927 -5.913 81 H TRP 11 H TRP 11 -2.701 2.422 -2.879 82 HA TRP 11 HA TRP 11 -0.152 3.035 -4.200 83 HB2 TRP 11 HB2 TRP 11 0.720 3.821 -2.135 84 HB3 TRP 11 HB3 TRP 11 -0.880 4.514 -2.290 85 HD1 TRP 11 HD1 TRP 11 -1.645 1.201 -1.097 86 HE1 TRP 11 HE1 TRP 11 -1.852 1.154 1.448 87 HE3 TRP 11 HE3 TRP 11 0.551 5.672 -0.016 88 HZ2 TRP 11 HZ2 TRP 11 -1.183 2.787 3.644 89 HZ3 TRP 11 HZ3 TRP 11 0.717 6.363 2.337 90 HH2 TRP 11 HH2 TRP 11 -0.119 4.938 4.123 91 HA PRO 12 HA PRO 12 1.225 -1.102 -3.519 92 HB2 PRO 12 HB2 PRO 12 3.847 -0.840 -3.004 93 HB3 PRO 12 HB3 PRO 12 3.173 -0.429 -4.585 94 HG2 PRO 12 HG2 PRO 12 3.886 1.378 -2.307 95 HG3 PRO 12 HG3 PRO 12 4.215 1.578 -4.023 96 HD2 PRO 12 HD2 PRO 12 2.152 2.812 -2.768 97 HD3 PRO 12 HD3 PRO 12 2.104 2.359 -4.479 98 H CYS 13 H CYS 13 2.890 -2.373 -1.932 99 HA CYS 13 HA CYS 13 1.845 -1.877 0.744 100 HB2 CYS 13 HB2 CYS 13 2.607 -4.143 1.277 101 HB3 CYS 13 HB3 CYS 13 1.572 -4.132 -0.143 102 H TRP 14 H TRP 14 4.147 -0.439 -0.655 103 HA TRP 14 HA TRP 14 6.010 -0.589 1.582 104 HB2 TRP 14 HB2 TRP 14 7.939 -0.511 -0.096 105 HB3 TRP 14 HB3 TRP 14 7.112 -2.050 0.095 106 HD1 TRP 14 HD1 TRP 14 5.622 -2.890 -1.962 107 HE1 TRP 14 HE1 TRP 14 5.652 -2.283 -4.464 108 HE3 TRP 14 HE3 TRP 14 8.298 1.424 -1.684 109 HZ2 TRP 14 HZ2 TRP 14 6.660 -0.209 -6.096 110 HZ3 TRP 14 HZ3 TRP 14 8.733 2.683 -3.739 111 HH2 TRP 14 HH2 TRP 14 7.930 1.881 -5.899 112 H TYR 15 H TYR 15 5.333 1.059 -1.490 113 HA TYR 15 HA TYR 15 5.683 3.187 -2.201 114 HB2 TYR 15 HB2 TYR 15 4.369 4.850 -0.723 115 HB3 TYR 15 HB3 TYR 15 3.513 3.533 -1.503 116 HD1 TYR 15 HD1 TYR 15 4.501 4.973 1.694 117 HD2 TYR 15 HD2 TYR 15 2.776 1.596 -0.220 118 HE1 TYR 15 HE1 TYR 15 3.658 4.183 3.858 119 HE2 TYR 15 HE2 TYR 15 1.934 0.803 1.921 120 HH TYR 15 HH TYR 15 2.361 1.035 4.276 121 H ARG 16 H ARG 16 7.839 3.544 -2.161 122 HA ARG 16 HA ARG 16 8.875 5.144 0.066 123 HB2 ARG 16 HB2 ARG 16 10.263 2.738 -1.134 124 HB3 ARG 16 HB3 ARG 16 10.942 3.809 0.084 125 HG2 ARG 16 HG2 ARG 16 9.420 3.063 1.728 126 HG3 ARG 16 HG3 ARG 16 8.402 2.279 0.520 127 HD2 ARG 16 HD2 ARG 16 10.128 0.656 0.059 128 HD3 ARG 16 HD3 ARG 16 11.214 1.460 1.198 129 HE ARG 16 HE ARG 16 9.296 0.903 2.856 130 HH11 ARG 16 HH11 ARG 16 10.450 -1.109 0.232 131 HH12 ARG 16 HH12 ARG 16 9.964 -2.592 0.988 132 HH21 ARG 16 HH21 ARG 16 8.635 -1.045 3.844 133 HH22 ARG 16 HH22 ARG 16 8.952 -2.556 3.050 Start of MODEL 27 1 H2 PRO 1 HT1 PRO 1 -2.047 -1.571 -8.151 2 H3 PRO 1 HT2 PRO 1 -0.998 -0.665 -9.014 3 HA PRO 1 HA PRO 1 0.536 -1.847 -8.198 4 HB2 PRO 1 HB2 PRO 1 0.422 -1.071 -5.423 5 HB3 PRO 1 HB3 PRO 1 1.556 -0.535 -6.673 6 HG2 PRO 1 HG2 PRO 1 -0.354 1.082 -5.579 7 HG3 PRO 1 HG3 PRO 1 0.291 1.293 -7.217 8 HD2 PRO 1 HD2 PRO 1 -2.265 -0.032 -6.344 9 HD3 PRO 1 HD3 PRO 1 -1.993 1.102 -7.681 10 H SER 2 H SER 2 1.224 -3.413 -6.340 11 HA SER 2 HA SER 2 -0.882 -5.341 -6.038 12 HB2 SER 2 HB2 SER 2 1.913 -5.406 -4.874 13 HB3 SER 2 HB3 SER 2 0.831 -6.778 -5.119 14 HG SER 2 HG SER 2 2.062 -6.859 -6.880 15 H ILE 3 H ILE 3 -2.418 -4.879 -4.580 16 HA ILE 3 HA ILE 3 -1.817 -3.658 -2.032 17 HB ILE 3 HB ILE 3 -4.410 -4.896 -2.953 18 HG12 ILE 3 HG12 ILE 3 -3.558 -1.998 -3.074 19 HG13 ILE 3 HG13 ILE 3 -3.577 -3.081 -4.462 20 HG21 ILE 3 HG21 ILE 3 -3.832 -2.880 -0.787 21 HG22 ILE 3 HG22 ILE 3 -4.238 -4.576 -0.533 22 HG23 ILE 3 HG23 ILE 3 -5.428 -3.483 -1.239 23 HD11 ILE 3 HD11 ILE 3 -5.980 -2.318 -2.820 24 HD12 ILE 3 HD12 ILE 3 -5.975 -3.329 -4.266 25 HD13 ILE 3 HD13 ILE 3 -5.538 -1.623 -4.379 26 H HCS 4 H HCS 4 -0.739 -4.904 -0.656 27 HCA HCS 4 HA HCS 4 -1.150 -7.758 -0.553 28 HB2 HCS 4 HB1 HCS 4 0.579 -5.992 1.188 29 HB3 HCS 4 HB2 HCS 4 0.641 -7.747 1.122 30 HG2 HCS 4 HG1 HCS 4 1.298 -7.602 -1.244 31 HG3 HCS 4 HG2 HCS 4 1.286 -5.850 -1.115 32 H HIS 5 H HIS 5 -1.518 -5.045 1.668 33 HA HIS 5 HA HIS 5 -4.027 -5.736 2.638 34 HB2 HIS 5 HB2 HIS 5 -3.582 -6.564 4.881 35 HB3 HIS 5 HB3 HIS 5 -2.839 -7.639 3.706 36 HD1 HIS 5 HD1 HIS 5 -2.100 -5.617 6.664 37 HD2 HIS 5 HD2 HIS 5 0.023 -7.397 3.568 38 HE1 HIS 5 HE1 HIS 5 0.285 -5.707 7.450 39 HE2 HIS 5 HE2 HIS 5 1.571 -6.715 5.532 40 H VAL 6 H VAL 6 -2.917 -3.545 1.677 41 HA VAL 6 HA VAL 6 -1.755 -1.933 3.806 42 HB VAL 6 HB VAL 6 -2.103 -0.599 1.240 43 HG11 VAL 6 HG11 VAL 6 0.278 -1.241 2.979 44 HG12 VAL 6 HG12 VAL 6 -0.656 0.259 2.969 45 HG13 VAL 6 HG13 VAL 6 0.310 -0.188 1.565 46 HG21 VAL 6 HG21 VAL 6 -1.886 -2.833 0.330 47 HG22 VAL 6 HG22 VAL 6 -0.459 -3.125 1.325 48 HG23 VAL 6 HG23 VAL 6 -0.411 -1.917 0.039 49 H HIS 7 H HIS 7 -2.404 0.414 3.817 50 HA HIS 7 HA HIS 7 -5.095 0.697 4.527 51 HB2 HIS 7 HB2 HIS 7 -3.392 2.115 5.483 52 HB3 HIS 7 HB3 HIS 7 -2.977 2.750 3.899 53 HD1 HIS 7 HD1 HIS 7 -5.722 2.912 6.484 54 HD2 HIS 7 HD2 HIS 7 -4.435 4.908 3.061 55 HE1 HIS 7 HE1 HIS 7 -7.112 5.008 6.363 56 HE2 HIS 7 HE2 HIS 7 -6.421 6.126 4.211 57 H ARG 8 H ARG 8 -3.442 2.310 1.769 58 HA ARG 8 HA ARG 8 -5.957 3.067 0.630 59 HB2 ARG 8 HB2 ARG 8 -3.235 3.139 -0.647 60 HB3 ARG 8 HB3 ARG 8 -4.654 3.995 -1.189 61 HG2 ARG 8 HG2 ARG 8 -4.591 5.265 0.974 62 HG3 ARG 8 HG3 ARG 8 -3.004 4.521 1.250 63 HD2 ARG 8 HD2 ARG 8 -2.188 5.398 -0.836 64 HD3 ARG 8 HD3 ARG 8 -3.773 6.079 -1.190 65 HE ARG 8 HE ARG 8 -2.860 7.127 1.241 66 HH11 ARG 8 HH11 ARG 8 -2.122 7.230 -2.182 67 HH12 ARG 8 HH12 ARG 8 -1.425 8.822 -2.110 68 HH21 ARG 8 HH21 ARG 8 -1.924 9.221 1.349 69 HH22 ARG 8 HH22 ARG 8 -1.304 9.950 -0.101 70 HA PRO 9 HA PRO 9 -6.057 -0.225 -2.469 71 HB2 PRO 9 HB2 PRO 9 -8.076 0.689 -3.955 72 HB3 PRO 9 HB3 PRO 9 -8.361 0.128 -2.302 73 HG2 PRO 9 HG2 PRO 9 -8.250 2.901 -3.362 74 HG3 PRO 9 HG3 PRO 9 -9.214 2.242 -2.032 75 HD2 PRO 9 HD2 PRO 9 -6.759 3.658 -1.835 76 HD3 PRO 9 HD3 PRO 9 -7.624 2.838 -0.527 77 H ASP 10 H ASP 10 -4.811 2.728 -2.668 78 HA ASP 10 HA ASP 10 -4.558 2.928 -5.580 79 HB2 ASP 10 HB2 ASP 10 -5.283 4.998 -5.004 80 HB3 ASP 10 HB3 ASP 10 -4.768 4.822 -3.336 81 H TRP 11 H TRP 11 -2.801 2.170 -2.758 82 HA TRP 11 HA TRP 11 -0.271 2.635 -4.169 83 HB2 TRP 11 HB2 TRP 11 0.733 3.443 -2.171 84 HB3 TRP 11 HB3 TRP 11 -0.809 4.252 -2.333 85 HD1 TRP 11 HD1 TRP 11 -1.717 1.031 -0.935 86 HE1 TRP 11 HE1 TRP 11 -1.908 1.168 1.604 87 HE3 TRP 11 HE3 TRP 11 0.659 5.474 -0.184 88 HZ2 TRP 11 HZ2 TRP 11 -1.160 2.927 3.677 89 HZ3 TRP 11 HZ3 TRP 11 0.886 6.316 2.116 90 HH2 TRP 11 HH2 TRP 11 -0.017 5.058 3.996 91 HA PRO 12 HA PRO 12 0.857 -1.556 -3.223 92 HB2 PRO 12 HB2 PRO 12 3.519 -1.432 -2.943 93 HB3 PRO 12 HB3 PRO 12 2.747 -1.091 -4.494 94 HG2 PRO 12 HG2 PRO 12 3.762 0.825 -2.425 95 HG3 PRO 12 HG3 PRO 12 3.955 0.878 -4.177 96 HD2 PRO 12 HD2 PRO 12 2.085 2.328 -2.827 97 HD3 PRO 12 HD3 PRO 12 1.882 1.804 -4.509 98 H CYS 13 H CYS 13 2.830 -2.626 -1.652 99 HA CYS 13 HA CYS 13 1.885 -1.947 1.030 100 HB2 CYS 13 HB2 CYS 13 2.752 -4.151 1.698 101 HB3 CYS 13 HB3 CYS 13 1.581 -4.271 0.389 102 H TRP 14 H TRP 14 4.126 -0.653 -0.641 103 HA TRP 14 HA TRP 14 6.105 -0.633 1.514 104 HB2 TRP 14 HB2 TRP 14 7.936 -0.691 -0.258 105 HB3 TRP 14 HB3 TRP 14 7.096 -2.205 0.053 106 HD1 TRP 14 HD1 TRP 14 5.497 -3.135 -1.850 107 HE1 TRP 14 HE1 TRP 14 5.356 -2.654 -4.378 108 HE3 TRP 14 HE3 TRP 14 8.219 1.168 -1.986 109 HZ2 TRP 14 HZ2 TRP 14 6.273 -0.672 -6.185 110 HZ3 TRP 14 HZ3 TRP 14 8.526 2.316 -4.124 111 HH2 TRP 14 HH2 TRP 14 7.578 1.409 -6.191 112 H TYR 15 H TYR 15 5.239 0.791 -1.610 113 HA TYR 15 HA TYR 15 5.498 2.867 -2.484 114 HB2 TYR 15 HB2 TYR 15 4.297 4.619 -0.979 115 HB3 TYR 15 HB3 TYR 15 3.391 3.299 -1.697 116 HD1 TYR 15 HD1 TYR 15 4.389 4.878 1.399 117 HD2 TYR 15 HD2 TYR 15 2.823 1.314 -0.303 118 HE1 TYR 15 HE1 TYR 15 3.617 4.155 3.624 119 HE2 TYR 15 HE2 TYR 15 2.057 0.583 1.890 120 HH TYR 15 HH TYR 15 2.620 0.996 4.275 121 H ARG 16 H ARG 16 7.658 3.248 -2.620 122 HA ARG 16 HA ARG 16 8.725 5.211 -0.746 123 HB2 ARG 16 HB2 ARG 16 10.074 2.593 -1.423 124 HB3 ARG 16 HB3 ARG 16 10.888 3.946 -0.651 125 HG2 ARG 16 HG2 ARG 16 9.855 3.619 1.343 126 HG3 ARG 16 HG3 ARG 16 8.393 2.969 0.598 127 HD2 ARG 16 HD2 ARG 16 9.557 0.892 0.103 128 HD3 ARG 16 HD3 ARG 16 11.033 1.534 0.829 129 HE ARG 16 HE ARG 16 9.188 1.763 2.813 130 HH11 ARG 16 HH11 ARG 16 10.284 -0.870 0.795 131 HH12 ARG 16 HH12 ARG 16 9.962 -2.092 1.984 132 HH21 ARG 16 HH21 ARG 16 8.738 0.161 4.384 133 HH22 ARG 16 HH22 ARG 16 9.078 -1.504 4.028 Start of MODEL 28 1 H2 PRO 1 HT1 PRO 1 -2.059 -0.782 -6.902 2 H3 PRO 1 HT2 PRO 1 -1.828 -0.886 -8.516 3 HA PRO 1 HA PRO 1 -0.132 -2.187 -8.390 4 HB2 PRO 1 HB2 PRO 1 1.034 -1.724 -5.818 5 HB3 PRO 1 HB3 PRO 1 1.734 -1.395 -7.408 6 HG2 PRO 1 HG2 PRO 1 0.295 0.423 -5.575 7 HG3 PRO 1 HG3 PRO 1 1.490 0.798 -6.831 8 HD2 PRO 1 HD2 PRO 1 -1.096 1.393 -7.168 9 HD3 PRO 1 HD3 PRO 1 -0.109 0.815 -8.525 10 H SER 2 H SER 2 0.542 -4.071 -6.905 11 HA SER 2 HA SER 2 -1.749 -5.457 -6.161 12 HB2 SER 2 HB2 SER 2 1.111 -5.958 -5.319 13 HB3 SER 2 HB3 SER 2 -0.205 -7.123 -5.206 14 HG SER 2 HG SER 2 -0.407 -6.645 -7.596 15 H ILE 3 H ILE 3 -2.991 -5.401 -4.433 16 HA ILE 3 HA ILE 3 -2.177 -3.844 -2.115 17 HB ILE 3 HB ILE 3 -4.814 -5.234 -2.585 18 HG12 ILE 3 HG12 ILE 3 -4.084 -2.354 -3.143 19 HG13 ILE 3 HG13 ILE 3 -4.303 -3.586 -4.378 20 HG21 ILE 3 HG21 ILE 3 -5.676 -3.707 -0.904 21 HG22 ILE 3 HG22 ILE 3 -4.087 -2.964 -0.740 22 HG23 ILE 3 HG23 ILE 3 -4.330 -4.641 -0.251 23 HD11 ILE 3 HD11 ILE 3 -6.643 -3.818 -3.725 24 HD12 ILE 3 HD12 ILE 3 -6.255 -2.162 -4.194 25 HD13 ILE 3 HD13 ILE 3 -6.419 -2.581 -2.488 26 H HCS 4 H HCS 4 -0.715 -5.107 -1.044 27 HCA HCS 4 HA HCS 4 -1.083 -7.849 -0.488 28 HB2 HCS 4 HB1 HCS 4 0.586 -5.856 1.061 29 HB3 HCS 4 HB2 HCS 4 0.747 -7.607 1.107 30 HG2 HCS 4 HG1 HCS 4 1.308 -7.555 -1.310 31 HG3 HCS 4 HG2 HCS 4 1.291 -5.802 -1.235 32 H HIS 5 H HIS 5 -1.442 -4.996 1.565 33 HA HIS 5 HA HIS 5 -3.915 -5.688 2.641 34 HB2 HIS 5 HB2 HIS 5 -3.326 -6.325 4.939 35 HB3 HIS 5 HB3 HIS 5 -2.714 -7.497 3.786 36 HD1 HIS 5 HD1 HIS 5 -1.640 -5.202 6.469 37 HD2 HIS 5 HD2 HIS 5 0.106 -7.479 3.469 38 HE1 HIS 5 HE1 HIS 5 0.804 -5.330 7.047 39 HE2 HIS 5 HE2 HIS 5 1.765 -6.949 5.370 40 H VAL 6 H VAL 6 -2.762 -3.494 1.550 41 HA VAL 6 HA VAL 6 -1.633 -1.821 3.628 42 HB VAL 6 HB VAL 6 -2.034 -0.457 1.112 43 HG11 VAL 6 HG11 VAL 6 -0.465 0.244 2.828 44 HG12 VAL 6 HG12 VAL 6 0.387 -0.117 1.326 45 HG13 VAL 6 HG13 VAL 6 0.423 -1.270 2.659 46 HG21 VAL 6 HG21 VAL 6 -0.543 -3.076 1.035 47 HG22 VAL 6 HG22 VAL 6 -0.432 -1.820 -0.200 48 HG23 VAL 6 HG23 VAL 6 -1.966 -2.638 0.093 49 H HIS 7 H HIS 7 -2.317 0.435 3.808 50 HA HIS 7 HA HIS 7 -4.998 0.701 4.516 51 HB2 HIS 7 HB2 HIS 7 -3.303 2.078 5.534 52 HB3 HIS 7 HB3 HIS 7 -2.883 2.780 3.982 53 HD1 HIS 7 HD1 HIS 7 -5.611 2.874 6.592 54 HD2 HIS 7 HD2 HIS 7 -4.327 4.965 3.232 55 HE1 HIS 7 HE1 HIS 7 -6.959 5.000 6.563 56 HE2 HIS 7 HE2 HIS 7 -6.203 6.235 4.498 57 H ARG 8 H ARG 8 -3.358 2.357 1.768 58 HA ARG 8 HA ARG 8 -5.934 3.002 0.622 59 HB2 ARG 8 HB2 ARG 8 -3.209 3.420 -0.604 60 HB3 ARG 8 HB3 ARG 8 -4.706 4.208 -1.061 61 HG2 ARG 8 HG2 ARG 8 -4.724 5.190 1.283 62 HG3 ARG 8 HG3 ARG 8 -3.046 4.633 1.386 63 HD2 ARG 8 HD2 ARG 8 -2.390 5.989 -0.426 64 HD3 ARG 8 HD3 ARG 8 -4.059 6.349 -0.843 65 HE ARG 8 HE ARG 8 -2.984 7.244 1.735 66 HH11 ARG 8 HH11 ARG 8 -4.241 8.014 -1.444 67 HH12 ARG 8 HH12 ARG 8 -4.515 9.684 -1.065 68 HH21 ARG 8 HH21 ARG 8 -3.322 9.463 2.215 69 HH22 ARG 8 HH22 ARG 8 -3.989 10.507 0.999 70 HA PRO 9 HA PRO 9 -5.790 -0.438 -2.204 71 HB2 PRO 9 HB2 PRO 9 -7.862 0.209 -3.762 72 HB3 PRO 9 HB3 PRO 9 -8.098 -0.188 -2.056 73 HG2 PRO 9 HG2 PRO 9 -8.138 2.466 -3.404 74 HG3 PRO 9 HG3 PRO 9 -9.064 1.901 -2.005 75 HD2 PRO 9 HD2 PRO 9 -6.700 3.459 -1.968 76 HD3 PRO 9 HD3 PRO 9 -7.497 2.707 -0.577 77 H ASP 10 H ASP 10 -4.774 2.598 -2.895 78 HA ASP 10 HA ASP 10 -4.446 2.168 -5.775 79 HB2 ASP 10 HB2 ASP 10 -5.598 4.228 -5.185 80 HB3 ASP 10 HB3 ASP 10 -4.282 4.690 -4.114 81 H TRP 11 H TRP 11 -2.746 2.441 -2.796 82 HA TRP 11 HA TRP 11 -0.218 2.872 -4.199 83 HB2 TRP 11 HB2 TRP 11 0.680 3.757 -2.168 84 HB3 TRP 11 HB3 TRP 11 -0.925 4.431 -2.345 85 HD1 TRP 11 HD1 TRP 11 -1.769 1.230 -1.038 86 HE1 TRP 11 HE1 TRP 11 -1.911 1.243 1.513 87 HE3 TRP 11 HE3 TRP 11 0.681 5.605 -0.109 88 HZ2 TRP 11 HZ2 TRP 11 -1.102 2.890 3.656 89 HZ3 TRP 11 HZ3 TRP 11 0.952 6.334 2.223 90 HH2 TRP 11 HH2 TRP 11 0.081 4.994 4.063 91 HA PRO 12 HA PRO 12 1.174 -1.224 -3.429 92 HB2 PRO 12 HB2 PRO 12 3.802 -0.947 -2.996 93 HB3 PRO 12 HB3 PRO 12 3.079 -0.553 -4.558 94 HG2 PRO 12 HG2 PRO 12 3.844 1.282 -2.321 95 HG3 PRO 12 HG3 PRO 12 4.143 1.462 -4.046 96 HD2 PRO 12 HD2 PRO 12 2.109 2.709 -2.768 97 HD3 PRO 12 HD3 PRO 12 2.029 2.230 -4.471 98 H CYS 13 H CYS 13 2.856 -2.472 -1.850 99 HA CYS 13 HA CYS 13 1.911 -1.856 0.837 100 HB2 CYS 13 HB2 CYS 13 2.615 -4.097 1.439 101 HB3 CYS 13 HB3 CYS 13 1.575 -4.141 0.020 102 H TRP 14 H TRP 14 4.190 -0.531 -0.685 103 HA TRP 14 HA TRP 14 6.135 -0.649 1.491 104 HB2 TRP 14 HB2 TRP 14 7.979 -0.565 -0.282 105 HB3 TRP 14 HB3 TRP 14 7.171 -2.110 -0.040 106 HD1 TRP 14 HD1 TRP 14 5.589 -2.982 -1.990 107 HE1 TRP 14 HE1 TRP 14 5.468 -2.411 -4.492 108 HE3 TRP 14 HE3 TRP 14 8.245 1.369 -1.937 109 HZ2 TRP 14 HZ2 TRP 14 6.367 -0.359 -6.218 110 HZ3 TRP 14 HZ3 TRP 14 8.555 2.588 -4.042 111 HH2 TRP 14 HH2 TRP 14 7.633 1.742 -6.140 112 H TYR 15 H TYR 15 5.323 0.957 -1.557 113 HA TYR 15 HA TYR 15 5.657 3.068 -2.310 114 HB2 TYR 15 HB2 TYR 15 4.395 4.770 -0.834 115 HB3 TYR 15 HB3 TYR 15 3.506 3.446 -1.560 116 HD1 TYR 15 HD1 TYR 15 4.590 4.963 1.566 117 HD2 TYR 15 HD2 TYR 15 2.799 1.543 -0.210 118 HE1 TYR 15 HE1 TYR 15 3.783 4.252 3.773 119 HE2 TYR 15 HE2 TYR 15 1.990 0.821 1.974 120 HH TYR 15 HH TYR 15 2.429 1.134 4.323 121 H ARG 16 H ARG 16 7.805 3.412 -2.345 122 HA ARG 16 HA ARG 16 8.940 4.882 -0.059 123 HB2 ARG 16 HB2 ARG 16 10.244 2.779 -1.798 124 HB3 ARG 16 HB3 ARG 16 11.127 3.802 -0.675 125 HG2 ARG 16 HG2 ARG 16 10.135 2.815 1.195 126 HG3 ARG 16 HG3 ARG 16 8.841 2.086 0.242 127 HD2 ARG 16 HD2 ARG 16 10.590 0.474 0.993 128 HD3 ARG 16 HD3 ARG 16 10.367 0.531 -0.758 129 HE ARG 16 HE ARG 16 12.475 2.222 0.319 130 HH11 ARG 16 HH11 ARG 16 11.640 -0.857 -1.117 131 HH12 ARG 16 HH12 ARG 16 13.243 -1.158 -1.702 132 HH21 ARG 16 HH21 ARG 16 14.597 1.815 -0.447 133 HH22 ARG 16 HH22 ARG 16 14.918 0.348 -1.315 Start of MODEL 29 1 H2 PRO 1 HT1 PRO 1 -1.525 -2.662 -8.814 2 H3 PRO 1 HT2 PRO 1 -0.536 -1.704 -9.698 3 HA PRO 1 HA PRO 1 0.972 -1.991 -8.276 4 HB2 PRO 1 HB2 PRO 1 -0.323 -0.959 -5.881 5 HB3 PRO 1 HB3 PRO 1 1.038 -0.290 -6.795 6 HG2 PRO 1 HG2 PRO 1 -1.420 0.847 -6.817 7 HG3 PRO 1 HG3 PRO 1 -0.320 0.910 -8.208 8 HD2 PRO 1 HD2 PRO 1 -2.661 -0.907 -7.721 9 HD3 PRO 1 HD3 PRO 1 -2.210 -0.036 -9.200 10 H SER 2 H SER 2 1.657 -3.132 -6.282 11 HA SER 2 HA SER 2 0.180 -5.553 -5.963 12 HB2 SER 2 HB2 SER 2 2.637 -4.497 -4.549 13 HB3 SER 2 HB3 SER 2 1.998 -6.130 -4.349 14 HG SER 2 HG SER 2 2.529 -6.612 -6.404 15 H ILE 3 H ILE 3 -1.782 -5.129 -5.049 16 HA ILE 3 HA ILE 3 -1.934 -3.588 -2.596 17 HB ILE 3 HB ILE 3 -4.176 -5.102 -3.930 18 HG12 ILE 3 HG12 ILE 3 -3.420 -2.201 -4.353 19 HG13 ILE 3 HG13 ILE 3 -3.053 -3.488 -5.499 20 HG21 ILE 3 HG21 ILE 3 -5.588 -3.486 -2.754 21 HG22 ILE 3 HG22 ILE 3 -4.151 -2.730 -2.069 22 HG23 ILE 3 HG23 ILE 3 -4.570 -4.385 -1.629 23 HD11 ILE 3 HD11 ILE 3 -5.797 -2.611 -4.640 24 HD12 ILE 3 HD12 ILE 3 -5.439 -3.913 -5.777 25 HD13 ILE 3 HD13 ILE 3 -5.015 -2.247 -6.176 26 H HCS 4 H HCS 4 -0.878 -4.789 -1.093 27 HCA HCS 4 HA HCS 4 -1.485 -7.576 -0.714 28 HB2 HCS 4 HB1 HCS 4 0.129 -5.774 1.091 29 HB3 HCS 4 HB2 HCS 4 0.142 -7.533 1.065 30 HG2 HCS 4 HG1 HCS 4 1.021 -7.447 -1.246 31 HG3 HCS 4 HG2 HCS 4 1.099 -5.700 -1.119 32 H HIS 5 H HIS 5 -2.047 -4.570 1.015 33 HA HIS 5 HA HIS 5 -4.654 -5.047 1.678 34 HB2 HIS 5 HB2 HIS 5 -4.588 -5.481 4.121 35 HB3 HIS 5 HB3 HIS 5 -4.000 -6.829 3.171 36 HD1 HIS 5 HD1 HIS 5 -3.129 -4.748 6.007 37 HD2 HIS 5 HD2 HIS 5 -1.102 -7.051 3.213 38 HE1 HIS 5 HE1 HIS 5 -0.880 -5.209 7.024 39 HE2 HIS 5 HE2 HIS 5 0.216 -6.817 5.427 40 H VAL 6 H VAL 6 -1.988 -3.860 3.614 41 HA VAL 6 HA VAL 6 -1.369 -1.811 4.358 42 HB VAL 6 HB VAL 6 -2.180 -0.441 1.888 43 HG11 VAL 6 HG11 VAL 6 -0.539 0.443 3.494 44 HG12 VAL 6 HG12 VAL 6 0.118 0.257 1.872 45 HG13 VAL 6 HG13 VAL 6 0.524 -0.916 3.127 46 HG21 VAL 6 HG21 VAL 6 -1.903 -2.702 0.989 47 HG22 VAL 6 HG22 VAL 6 -0.295 -2.791 1.704 48 HG23 VAL 6 HG23 VAL 6 -0.630 -1.619 0.428 49 H HIS 7 H HIS 7 -2.205 0.767 3.627 50 HA HIS 7 HA HIS 7 -4.751 1.026 4.998 51 HB2 HIS 7 HB2 HIS 7 -3.016 2.494 5.754 52 HB3 HIS 7 HB3 HIS 7 -2.647 2.996 4.114 53 HD1 HIS 7 HD1 HIS 7 -5.203 3.488 6.826 54 HD2 HIS 7 HD2 HIS 7 -4.124 5.103 3.151 55 HE1 HIS 7 HE1 HIS 7 -6.525 5.613 6.607 56 HE2 HIS 7 HE2 HIS 7 -5.649 6.694 4.507 57 H ARG 8 H ARG 8 -3.306 2.335 1.998 58 HA ARG 8 HA ARG 8 -5.928 2.921 0.936 59 HB2 ARG 8 HB2 ARG 8 -3.234 3.152 -0.390 60 HB3 ARG 8 HB3 ARG 8 -4.737 3.821 -0.979 61 HG2 ARG 8 HG2 ARG 8 -4.783 5.206 1.152 62 HG3 ARG 8 HG3 ARG 8 -3.093 4.696 1.360 63 HD2 ARG 8 HD2 ARG 8 -2.392 5.768 -0.547 64 HD3 ARG 8 HD3 ARG 8 -4.005 5.802 -1.244 65 HE ARG 8 HE ARG 8 -3.474 7.443 1.115 66 HH11 ARG 8 HH11 ARG 8 -4.026 7.179 -2.330 67 HH12 ARG 8 HH12 ARG 8 -4.416 8.862 -2.531 68 HH21 ARG 8 HH21 ARG 8 -3.949 9.670 0.862 69 HH22 ARG 8 HH22 ARG 8 -4.347 10.289 -0.708 70 HA PRO 9 HA PRO 9 -5.812 -0.626 -1.849 71 HB2 PRO 9 HB2 PRO 9 -7.961 -0.042 -3.312 72 HB3 PRO 9 HB3 PRO 9 -8.123 -0.443 -1.600 73 HG2 PRO 9 HG2 PRO 9 -8.326 2.191 -2.949 74 HG3 PRO 9 HG3 PRO 9 -9.128 1.612 -1.480 75 HD2 PRO 9 HD2 PRO 9 -6.781 3.226 -1.661 76 HD3 PRO 9 HD3 PRO 9 -7.515 2.552 -0.197 77 H ASP 10 H ASP 10 -5.126 2.570 -2.644 78 HA ASP 10 HA ASP 10 -4.751 2.036 -5.493 79 HB2 ASP 10 HB2 ASP 10 -4.480 4.481 -5.696 80 HB3 ASP 10 HB3 ASP 10 -6.020 4.045 -4.971 81 H TRP 11 H TRP 11 -2.964 2.195 -2.598 82 HA TRP 11 HA TRP 11 -0.510 2.627 -4.146 83 HB2 TRP 11 HB2 TRP 11 0.534 3.593 -2.242 84 HB3 TRP 11 HB3 TRP 11 -1.056 4.303 -2.334 85 HD1 TRP 11 HD1 TRP 11 -1.771 1.139 -0.775 86 HE1 TRP 11 HE1 TRP 11 -1.754 1.340 1.773 87 HE3 TRP 11 HE3 TRP 11 0.594 5.636 -0.330 88 HZ2 TRP 11 HZ2 TRP 11 -0.859 3.167 3.741 89 HZ3 TRP 11 HZ3 TRP 11 0.993 6.545 1.926 90 HH2 TRP 11 HH2 TRP 11 0.279 5.329 3.915 91 HA PRO 12 HA PRO 12 0.796 -1.474 -3.195 92 HB2 PRO 12 HB2 PRO 12 3.460 -1.278 -2.932 93 HB3 PRO 12 HB3 PRO 12 2.655 -0.976 -4.477 94 HG2 PRO 12 HG2 PRO 12 3.636 0.988 -2.440 95 HG3 PRO 12 HG3 PRO 12 3.815 1.026 -4.190 96 HD2 PRO 12 HD2 PRO 12 1.918 2.452 -2.872 97 HD3 PRO 12 HD3 PRO 12 1.700 1.856 -4.528 98 H CYS 13 H CYS 13 2.652 -2.613 -1.644 99 HA CYS 13 HA CYS 13 1.852 -1.839 1.051 100 HB2 CYS 13 HB2 CYS 13 2.535 -4.065 1.738 101 HB3 CYS 13 HB3 CYS 13 1.411 -4.168 0.389 102 H TRP 14 H TRP 14 4.040 -0.612 -0.654 103 HA TRP 14 HA TRP 14 6.075 -0.646 1.434 104 HB2 TRP 14 HB2 TRP 14 7.868 -0.685 -0.380 105 HB3 TRP 14 HB3 TRP 14 7.046 -2.207 -0.046 106 HD1 TRP 14 HD1 TRP 14 5.402 -3.138 -1.928 107 HE1 TRP 14 HE1 TRP 14 5.239 -2.672 -4.454 108 HE3 TRP 14 HE3 TRP 14 8.102 1.177 -2.114 109 HZ2 TRP 14 HZ2 TRP 14 6.113 -0.703 -6.276 110 HZ3 TRP 14 HZ3 TRP 14 8.369 2.311 -4.271 111 HH2 TRP 14 HH2 TRP 14 7.392 1.390 -6.310 112 H TYR 15 H TYR 15 5.159 0.800 -1.676 113 HA TYR 15 HA TYR 15 5.459 2.883 -2.542 114 HB2 TYR 15 HB2 TYR 15 4.255 4.632 -1.054 115 HB3 TYR 15 HB3 TYR 15 3.342 3.282 -1.708 116 HD1 TYR 15 HD1 TYR 15 4.627 4.828 1.346 117 HD2 TYR 15 HD2 TYR 15 2.664 1.437 -0.288 118 HE1 TYR 15 HE1 TYR 15 3.945 4.147 3.605 119 HE2 TYR 15 HE2 TYR 15 1.982 0.739 1.947 120 HH TYR 15 HH TYR 15 2.265 2.794 4.693 121 H ARG 16 H ARG 16 7.651 3.183 -2.629 122 HA ARG 16 HA ARG 16 8.814 4.855 -0.511 123 HB2 ARG 16 HB2 ARG 16 10.145 2.510 -1.874 124 HB3 ARG 16 HB3 ARG 16 10.904 3.574 -0.699 125 HG2 ARG 16 HG2 ARG 16 9.504 2.779 1.049 126 HG3 ARG 16 HG3 ARG 16 8.467 1.926 -0.097 127 HD2 ARG 16 HD2 ARG 16 10.195 0.368 -0.623 128 HD3 ARG 16 HD3 ARG 16 11.380 1.286 0.315 129 HE ARG 16 HE ARG 16 9.094 0.316 1.809 130 HH11 ARG 16 HH11 ARG 16 12.366 -0.325 0.745 131 HH12 ARG 16 HH12 ARG 16 12.701 -1.435 2.032 132 HH21 ARG 16 HH21 ARG 16 9.526 -1.167 3.492 133 HH22 ARG 16 HH22 ARG 16 11.081 -1.932 3.578 Start of MODEL 30 1 H2 PRO 1 HT1 PRO 1 -2.132 -2.383 -8.327 2 H3 PRO 1 HT2 PRO 1 -1.496 -1.086 -9.077 3 HA PRO 1 HA PRO 1 0.393 -1.907 -8.719 4 HB2 PRO 1 HB2 PRO 1 0.569 -1.787 -5.853 5 HB3 PRO 1 HB3 PRO 1 1.291 -0.701 -7.048 6 HG2 PRO 1 HG2 PRO 1 -0.761 0.010 -5.372 7 HG3 PRO 1 HG3 PRO 1 -0.439 0.773 -6.937 8 HD2 PRO 1 HD2 PRO 1 -2.467 -1.320 -6.232 9 HD3 PRO 1 HD3 PRO 1 -2.630 0.091 -7.290 10 H SER 2 H SER 2 -1.092 -3.015 -5.677 11 HA SER 2 HA SER 2 -1.017 -5.775 -6.482 12 HB2 SER 2 HB2 SER 2 0.555 -6.405 -4.607 13 HB3 SER 2 HB3 SER 2 1.314 -5.538 -5.943 14 HG SER 2 HG SER 2 2.034 -4.477 -4.203 15 H ILE 3 H ILE 3 -0.993 -3.675 -3.625 16 HA ILE 3 HA ILE 3 -2.241 -3.564 -1.746 17 HB ILE 3 HB ILE 3 -4.395 -5.102 -3.180 18 HG12 ILE 3 HG12 ILE 3 -3.992 -2.100 -3.116 19 HG13 ILE 3 HG13 ILE 3 -3.685 -3.121 -4.517 20 HG21 ILE 3 HG21 ILE 3 -4.662 -4.880 -0.756 21 HG22 ILE 3 HG22 ILE 3 -5.896 -3.967 -1.627 22 HG23 ILE 3 HG23 ILE 3 -4.523 -3.126 -0.902 23 HD11 ILE 3 HD11 ILE 3 -5.826 -1.977 -4.691 24 HD12 ILE 3 HD12 ILE 3 -6.357 -2.722 -3.182 25 HD13 ILE 3 HD13 ILE 3 -6.043 -3.726 -4.598 26 H HCS 4 H HCS 4 -0.677 -4.936 -0.847 27 HCA HCS 4 HA HCS 4 -1.068 -7.756 -0.682 28 HB2 HCS 4 HB1 HCS 4 0.647 -5.977 1.055 29 HB3 HCS 4 HB2 HCS 4 0.789 -7.719 0.898 30 HG2 HCS 4 HG1 HCS 4 1.341 -7.401 -1.497 31 HG3 HCS 4 HG2 HCS 4 1.326 -5.664 -1.228 32 H HIS 5 H HIS 5 -1.483 -5.022 1.468 33 HA HIS 5 HA HIS 5 -3.884 -5.687 2.601 34 HB2 HIS 5 HB2 HIS 5 -3.329 -6.557 4.823 35 HB3 HIS 5 HB3 HIS 5 -2.823 -7.667 3.563 36 HD1 HIS 5 HD1 HIS 5 -1.599 -5.881 6.487 37 HD2 HIS 5 HD2 HIS 5 0.035 -7.694 3.133 38 HE1 HIS 5 HE1 HIS 5 0.821 -6.251 7.040 39 HE2 HIS 5 HE2 HIS 5 1.726 -7.558 5.088 40 H VAL 6 H VAL 6 -2.982 -3.465 1.720 41 HA VAL 6 HA VAL 6 -1.616 -1.938 3.807 42 HB VAL 6 HB VAL 6 -2.111 -0.532 1.302 43 HG11 VAL 6 HG11 VAL 6 -0.554 0.249 2.981 44 HG12 VAL 6 HG12 VAL 6 0.293 -0.100 1.475 45 HG13 VAL 6 HG13 VAL 6 0.390 -1.233 2.824 46 HG21 VAL 6 HG21 VAL 6 -0.496 -3.076 1.202 47 HG22 VAL 6 HG22 VAL 6 -0.469 -1.815 -0.032 48 HG23 VAL 6 HG23 VAL 6 -1.955 -2.711 0.282 49 H HIS 7 H HIS 7 -2.310 0.489 3.749 50 HA HIS 7 HA HIS 7 -5.023 0.670 4.550 51 HB2 HIS 7 HB2 HIS 7 -3.344 2.078 5.583 52 HB3 HIS 7 HB3 HIS 7 -2.941 2.795 4.031 53 HD1 HIS 7 HD1 HIS 7 -5.902 2.638 6.416 54 HD2 HIS 7 HD2 HIS 7 -4.243 5.088 3.496 55 HE1 HIS 7 HE1 HIS 7 -7.326 4.708 6.383 56 HE2 HIS 7 HE2 HIS 7 -6.369 6.133 4.537 57 H ARG 8 H ARG 8 -3.398 2.540 1.940 58 HA ARG 8 HA ARG 8 -5.923 3.160 0.741 59 HB2 ARG 8 HB2 ARG 8 -3.200 3.545 -0.498 60 HB3 ARG 8 HB3 ARG 8 -4.675 4.407 -0.881 61 HG2 ARG 8 HG2 ARG 8 -4.516 5.031 1.670 62 HG3 ARG 8 HG3 ARG 8 -2.803 4.766 1.359 63 HD2 ARG 8 HD2 ARG 8 -4.661 6.791 0.192 64 HD3 ARG 8 HD3 ARG 8 -3.082 7.021 0.934 65 HE ARG 8 HE ARG 8 -3.454 5.784 -1.730 66 HH11 ARG 8 HH11 ARG 8 -1.743 7.944 0.456 67 HH12 ARG 8 HH12 ARG 8 -0.633 8.494 -0.754 68 HH21 ARG 8 HH21 ARG 8 -2.001 6.508 -3.323 69 HH22 ARG 8 HH22 ARG 8 -0.741 7.639 -2.889 70 HA PRO 9 HA PRO 9 -5.985 -0.217 -2.132 71 HB2 PRO 9 HB2 PRO 9 -7.998 0.599 -3.702 72 HB3 PRO 9 HB3 PRO 9 -8.259 0.151 -2.014 73 HG2 PRO 9 HG2 PRO 9 -8.229 2.832 -3.266 74 HG3 PRO 9 HG3 PRO 9 -9.091 2.270 -1.827 75 HD2 PRO 9 HD2 PRO 9 -6.642 3.724 -1.926 76 HD3 PRO 9 HD3 PRO 9 -7.442 3.056 -0.493 77 H ASP 10 H ASP 10 -4.888 2.847 -2.943 78 HA ASP 10 HA ASP 10 -4.485 2.204 -5.775 79 HB2 ASP 10 HB2 ASP 10 -4.152 4.555 -6.126 80 HB3 ASP 10 HB3 ASP 10 -5.612 4.358 -5.170 81 H TRP 11 H TRP 11 -2.818 2.439 -2.795 82 HA TRP 11 HA TRP 11 -0.272 2.822 -4.190 83 HB2 TRP 11 HB2 TRP 11 0.646 3.683 -2.181 84 HB3 TRP 11 HB3 TRP 11 -0.952 4.385 -2.325 85 HD1 TRP 11 HD1 TRP 11 -1.728 1.137 -0.994 86 HE1 TRP 11 HE1 TRP 11 -1.863 1.170 1.555 87 HE3 TRP 11 HE3 TRP 11 0.546 5.623 -0.116 88 HZ2 TRP 11 HZ2 TRP 11 -1.115 2.873 3.686 89 HZ3 TRP 11 HZ3 TRP 11 0.780 6.392 2.204 90 HH2 TRP 11 HH2 TRP 11 -0.028 5.038 4.064 91 HA PRO 12 HA PRO 12 1.045 -1.324 -3.355 92 HB2 PRO 12 HB2 PRO 12 3.687 -1.093 -2.995 93 HB3 PRO 12 HB3 PRO 12 2.937 -0.704 -4.547 94 HG2 PRO 12 HG2 PRO 12 3.801 1.141 -2.354 95 HG3 PRO 12 HG3 PRO 12 4.059 1.292 -4.088 96 HD2 PRO 12 HD2 PRO 12 2.075 2.594 -2.764 97 HD3 PRO 12 HD3 PRO 12 1.953 2.122 -4.465 98 H CYS 13 H CYS 13 2.940 -2.436 -1.777 99 HA CYS 13 HA CYS 13 1.944 -1.856 0.920 100 HB2 CYS 13 HB2 CYS 13 2.767 -4.092 1.518 101 HB3 CYS 13 HB3 CYS 13 1.641 -4.159 0.165 102 H TRP 14 H TRP 14 4.170 -0.495 -0.659 103 HA TRP 14 HA TRP 14 6.135 -0.563 1.497 104 HB2 TRP 14 HB2 TRP 14 7.974 -0.474 -0.277 105 HB3 TRP 14 HB3 TRP 14 7.199 -2.030 -0.003 106 HD1 TRP 14 HD1 TRP 14 5.595 -2.948 -1.934 107 HE1 TRP 14 HE1 TRP 14 5.462 -2.411 -4.446 108 HE3 TRP 14 HE3 TRP 14 8.241 1.413 -1.970 109 HZ2 TRP 14 HZ2 TRP 14 6.341 -0.392 -6.202 110 HZ3 TRP 14 HZ3 TRP 14 8.530 2.599 -4.098 111 HH2 TRP 14 HH2 TRP 14 7.603 1.707 -6.170 112 H TYR 15 H TYR 15 5.324 0.993 -1.580 113 HA TYR 15 HA TYR 15 5.660 3.108 -2.335 114 HB2 TYR 15 HB2 TYR 15 4.320 4.787 -0.911 115 HB3 TYR 15 HB3 TYR 15 3.477 3.426 -1.633 116 HD1 TYR 15 HD1 TYR 15 4.409 5.042 1.474 117 HD2 TYR 15 HD2 TYR 15 2.829 1.491 -0.243 118 HE1 TYR 15 HE1 TYR 15 3.573 4.356 3.675 119 HE2 TYR 15 HE2 TYR 15 1.989 0.800 1.937 120 HH TYR 15 HH TYR 15 1.946 2.919 4.666 121 H ARG 16 H ARG 16 7.867 3.322 -2.220 122 HA ARG 16 HA ARG 16 8.889 4.884 0.057 123 HB2 ARG 16 HB2 ARG 16 10.309 2.749 -1.543 124 HB3 ARG 16 HB3 ARG 16 11.056 3.750 -0.306 125 HG2 ARG 16 HG2 ARG 16 9.835 2.753 1.415 126 HG3 ARG 16 HG3 ARG 16 8.666 2.050 0.295 127 HD2 ARG 16 HD2 ARG 16 10.322 0.518 -0.541 128 HD3 ARG 16 HD3 ARG 16 11.579 1.292 0.424 129 HE ARG 16 HE ARG 16 9.665 0.483 2.224 130 HH11 ARG 16 HH11 ARG 16 11.658 -1.098 -0.190 131 HH12 ARG 16 HH12 ARG 16 11.800 -2.571 0.719 132 HH21 ARG 16 HH21 ARG 16 9.823 -1.457 3.392 133 HH22 ARG 16 HH22 ARG 16 10.765 -2.772 2.761 Start of MODEL 31 1 H2 PRO 1 HT1 PRO 1 -2.279 -2.239 -7.235 2 H3 PRO 1 HT2 PRO 1 -2.061 -1.202 -8.475 3 HA PRO 1 HA PRO 1 -0.182 -2.067 -8.777 4 HB2 PRO 1 HB2 PRO 1 1.196 -1.323 -6.358 5 HB3 PRO 1 HB3 PRO 1 1.336 -0.623 -7.979 6 HG2 PRO 1 HG2 PRO 1 0.184 0.683 -5.870 7 HG3 PRO 1 HG3 PRO 1 -0.239 0.977 -7.568 8 HD2 PRO 1 HD2 PRO 1 -1.665 -0.703 -5.526 9 HD3 PRO 1 HD3 PRO 1 -2.339 0.431 -6.710 10 H SER 2 H SER 2 -0.019 -2.344 -5.244 11 HA SER 2 HA SER 2 -0.315 -5.222 -5.466 12 HB2 SER 2 HB2 SER 2 1.732 -5.451 -3.914 13 HB3 SER 2 HB3 SER 2 2.025 -5.156 -5.628 14 HG SER 2 HG SER 2 3.182 -3.559 -4.897 15 H ILE 3 H ILE 3 -2.310 -4.743 -4.428 16 HA ILE 3 HA ILE 3 -2.258 -3.667 -1.762 17 HB ILE 3 HB ILE 3 -4.538 -5.127 -3.073 18 HG12 ILE 3 HG12 ILE 3 -3.983 -2.152 -3.039 19 HG13 ILE 3 HG13 ILE 3 -3.792 -3.194 -4.444 20 HG21 ILE 3 HG21 ILE 3 -5.910 -3.899 -1.466 21 HG22 ILE 3 HG22 ILE 3 -4.462 -3.139 -0.808 22 HG23 ILE 3 HG23 ILE 3 -4.694 -4.878 -0.645 23 HD11 ILE 3 HD11 ILE 3 -6.169 -3.671 -4.431 24 HD12 ILE 3 HD12 ILE 3 -5.883 -1.933 -4.512 25 HD13 ILE 3 HD13 ILE 3 -6.374 -2.679 -2.991 26 H HCS 4 H HCS 4 -0.720 -5.096 -0.926 27 HCA HCS 4 HA HCS 4 -1.203 -7.881 -0.657 28 HB2 HCS 4 HB1 HCS 4 0.591 -6.107 0.997 29 HB3 HCS 4 HB2 HCS 4 0.701 -7.855 0.858 30 HG2 HCS 4 HG1 HCS 4 1.196 -7.591 -1.545 31 HG3 HCS 4 HG2 HCS 4 1.168 -5.849 -1.334 32 H HIS 5 H HIS 5 -1.554 -5.099 1.461 33 HA HIS 5 HA HIS 5 -3.974 -5.757 2.583 34 HB2 HIS 5 HB2 HIS 5 -3.460 -6.577 4.823 35 HB3 HIS 5 HB3 HIS 5 -2.837 -7.690 3.620 36 HD1 HIS 5 HD1 HIS 5 -1.817 -5.748 6.554 37 HD2 HIS 5 HD2 HIS 5 0.010 -7.616 3.327 38 HE1 HIS 5 HE1 HIS 5 0.610 -5.968 7.184 39 HE2 HIS 5 HE2 HIS 5 1.672 -7.203 5.262 40 H VAL 6 H VAL 6 -2.849 -3.583 1.587 41 HA VAL 6 HA VAL 6 -1.629 -1.984 3.683 42 HB VAL 6 HB VAL 6 -2.095 -0.560 1.207 43 HG11 VAL 6 HG11 VAL 6 0.391 -1.365 2.712 44 HG12 VAL 6 HG12 VAL 6 -0.499 0.154 2.859 45 HG13 VAL 6 HG13 VAL 6 0.342 -0.231 1.359 46 HG21 VAL 6 HG21 VAL 6 -2.031 -2.733 0.151 47 HG22 VAL 6 HG22 VAL 6 -0.554 -3.144 1.021 48 HG23 VAL 6 HG23 VAL 6 -0.534 -1.862 -0.192 49 H HIS 7 H HIS 7 -2.340 0.404 3.694 50 HA HIS 7 HA HIS 7 -5.059 0.541 4.486 51 HB2 HIS 7 HB2 HIS 7 -3.408 1.919 5.580 52 HB3 HIS 7 HB3 HIS 7 -2.971 2.678 4.060 53 HD1 HIS 7 HD1 HIS 7 -5.994 2.469 6.364 54 HD2 HIS 7 HD2 HIS 7 -4.238 4.997 3.571 55 HE1 HIS 7 HE1 HIS 7 -7.359 4.576 6.415 56 HE2 HIS 7 HE2 HIS 7 -6.165 6.155 4.856 57 H ARG 8 H ARG 8 -3.409 2.415 1.892 58 HA ARG 8 HA ARG 8 -5.942 3.136 0.743 59 HB2 ARG 8 HB2 ARG 8 -3.219 3.529 -0.497 60 HB3 ARG 8 HB3 ARG 8 -4.684 4.430 -0.828 61 HG2 ARG 8 HG2 ARG 8 -4.492 4.946 1.746 62 HG3 ARG 8 HG3 ARG 8 -2.786 4.665 1.401 63 HD2 ARG 8 HD2 ARG 8 -4.629 6.759 0.339 64 HD3 ARG 8 HD3 ARG 8 -3.046 6.943 1.077 65 HE ARG 8 HE ARG 8 -3.431 5.789 -1.617 66 HH11 ARG 8 HH11 ARG 8 -1.719 7.932 0.594 67 HH12 ARG 8 HH12 ARG 8 -0.648 8.535 -0.632 68 HH21 ARG 8 HH21 ARG 8 -2.046 6.608 -3.223 69 HH22 ARG 8 HH22 ARG 8 -0.817 7.766 -2.790 70 HA PRO 9 HA PRO 9 -6.027 -0.160 -2.216 71 HB2 PRO 9 HB2 PRO 9 -7.977 0.736 -3.829 72 HB3 PRO 9 HB3 PRO 9 -8.297 0.263 -2.159 73 HG2 PRO 9 HG2 PRO 9 -8.155 2.966 -3.356 74 HG3 PRO 9 HG3 PRO 9 -9.082 2.399 -1.959 75 HD2 PRO 9 HD2 PRO 9 -6.602 3.791 -1.936 76 HD3 PRO 9 HD3 PRO 9 -7.455 3.101 -0.548 77 H ASP 10 H ASP 10 -4.976 2.960 -3.010 78 HA ASP 10 HA ASP 10 -4.515 2.330 -5.831 79 HB2 ASP 10 HB2 ASP 10 -4.158 4.677 -6.146 80 HB3 ASP 10 HB3 ASP 10 -5.611 4.490 -5.175 81 H TRP 11 H TRP 11 -2.868 2.497 -2.831 82 HA TRP 11 HA TRP 11 -0.311 2.859 -4.212 83 HB2 TRP 11 HB2 TRP 11 0.630 3.655 -2.188 84 HB3 TRP 11 HB3 TRP 11 -0.953 4.391 -2.302 85 HD1 TRP 11 HD1 TRP 11 -1.774 1.114 -1.057 86 HE1 TRP 11 HE1 TRP 11 -1.918 1.095 1.493 87 HE3 TRP 11 HE3 TRP 11 0.579 5.539 -0.071 88 HZ2 TRP 11 HZ2 TRP 11 -1.148 2.737 3.664 89 HZ3 TRP 11 HZ3 TRP 11 0.821 6.248 2.269 90 HH2 TRP 11 HH2 TRP 11 -0.020 4.868 4.096 91 HA PRO 12 HA PRO 12 0.876 -1.326 -3.467 92 HB2 PRO 12 HB2 PRO 12 3.525 -1.183 -3.189 93 HB3 PRO 12 HB3 PRO 12 2.747 -0.712 -4.705 94 HG2 PRO 12 HG2 PRO 12 3.714 1.019 -2.462 95 HG3 PRO 12 HG3 PRO 12 3.951 1.224 -4.194 96 HD2 PRO 12 HD2 PRO 12 2.031 2.542 -2.793 97 HD3 PRO 12 HD3 PRO 12 1.870 2.131 -4.509 98 H CYS 13 H CYS 13 2.711 -2.565 -1.950 99 HA CYS 13 HA CYS 13 1.839 -1.975 0.777 100 HB2 CYS 13 HB2 CYS 13 2.637 -4.224 1.338 101 HB3 CYS 13 HB3 CYS 13 1.493 -4.269 -0.003 102 H TRP 14 H TRP 14 4.092 -0.653 -0.851 103 HA TRP 14 HA TRP 14 6.094 -0.809 1.273 104 HB2 TRP 14 HB2 TRP 14 7.884 -0.718 -0.548 105 HB3 TRP 14 HB3 TRP 14 7.061 -2.252 -0.302 106 HD1 TRP 14 HD1 TRP 14 5.399 -3.074 -2.225 107 HE1 TRP 14 HE1 TRP 14 5.233 -2.463 -4.721 108 HE3 TRP 14 HE3 TRP 14 8.112 1.248 -2.189 109 HZ2 TRP 14 HZ2 TRP 14 6.105 -0.395 -6.433 110 HZ3 TRP 14 HZ3 TRP 14 8.368 2.499 -4.283 111 HH2 TRP 14 HH2 TRP 14 7.388 1.690 -6.361 112 H TYR 15 H TYR 15 5.203 0.877 -1.708 113 HA TYR 15 HA TYR 15 5.581 2.995 -2.437 114 HB2 TYR 15 HB2 TYR 15 4.324 4.674 -0.922 115 HB3 TYR 15 HB3 TYR 15 3.433 3.355 -1.665 116 HD1 TYR 15 HD1 TYR 15 4.453 4.864 1.474 117 HD2 TYR 15 HD2 TYR 15 2.814 1.383 -0.321 118 HE1 TYR 15 HE1 TYR 15 3.675 4.107 3.676 119 HE2 TYR 15 HE2 TYR 15 2.036 0.612 1.856 120 HH TYR 15 HH TYR 15 1.962 2.618 4.606 121 H ARG 16 H ARG 16 7.807 3.111 -2.359 122 HA ARG 16 HA ARG 16 8.897 4.732 -0.160 123 HB2 ARG 16 HB2 ARG 16 10.230 2.689 -1.935 124 HB3 ARG 16 HB3 ARG 16 11.109 3.758 -0.854 125 HG2 ARG 16 HG2 ARG 16 10.520 2.604 0.992 126 HG3 ARG 16 HG3 ARG 16 8.926 2.183 0.356 127 HD2 ARG 16 HD2 ARG 16 10.526 0.260 0.646 128 HD3 ARG 16 HD3 ARG 16 9.818 0.424 -0.956 129 HE ARG 16 HE ARG 16 12.468 1.565 -0.470 130 HH11 ARG 16 HH11 ARG 16 10.496 -0.946 -1.926 131 HH12 ARG 16 HH12 ARG 16 11.718 -1.418 -3.059 132 HH21 ARG 16 HH21 ARG 16 14.082 0.919 -1.944 133 HH22 ARG 16 HH22 ARG 16 13.754 -0.370 -3.060 Start of MODEL 32 1 H2 PRO 1 HT1 PRO 1 -2.925 -1.974 -7.973 2 H3 PRO 1 HT2 PRO 1 -1.808 -1.190 -8.868 3 HA PRO 1 HA PRO 1 -0.353 -2.506 -8.182 4 HB2 PRO 1 HB2 PRO 1 -0.485 -2.044 -5.309 5 HB3 PRO 1 HB3 PRO 1 0.800 -1.633 -6.456 6 HG2 PRO 1 HG2 PRO 1 -0.794 0.239 -5.335 7 HG3 PRO 1 HG3 PRO 1 -0.115 0.409 -6.964 8 HD2 PRO 1 HD2 PRO 1 -2.875 -0.463 -6.146 9 HD3 PRO 1 HD3 PRO 1 -2.395 0.659 -7.431 10 H SER 2 H SER 2 0.193 -4.260 -6.358 11 HA SER 2 HA SER 2 -1.775 -6.259 -6.589 12 HB2 SER 2 HB2 SER 2 0.570 -6.163 -4.682 13 HB3 SER 2 HB3 SER 2 -0.303 -7.605 -5.185 14 HG SER 2 HG SER 2 0.484 -7.356 -7.245 15 H ILE 3 H ILE 3 -0.932 -4.075 -3.959 16 HA ILE 3 HA ILE 3 -1.838 -3.629 -1.929 17 HB ILE 3 HB ILE 3 -4.352 -4.942 -2.943 18 HG12 ILE 3 HG12 ILE 3 -3.532 -2.031 -3.111 19 HG13 ILE 3 HG13 ILE 3 -3.566 -3.149 -4.470 20 HG21 ILE 3 HG21 ILE 3 -4.294 -4.584 -0.527 21 HG22 ILE 3 HG22 ILE 3 -5.478 -3.529 -1.298 22 HG23 ILE 3 HG23 ILE 3 -3.920 -2.879 -0.784 23 HD11 ILE 3 HD11 ILE 3 -5.948 -2.320 -2.833 24 HD12 ILE 3 HD12 ILE 3 -5.963 -3.400 -4.222 25 HD13 ILE 3 HD13 ILE 3 -5.526 -1.707 -4.432 26 H HCS 4 H HCS 4 -0.493 -5.010 -0.862 27 HCA HCS 4 HA HCS 4 -0.998 -7.804 -0.580 28 HB2 HCS 4 HB1 HCS 4 0.837 -6.012 1.030 29 HB3 HCS 4 HB2 HCS 4 0.910 -7.764 0.958 30 HG2 HCS 4 HG1 HCS 4 1.450 -7.639 -1.417 31 HG3 HCS 4 HG2 HCS 4 1.366 -5.888 -1.344 32 H HIS 5 H HIS 5 -1.269 -5.025 1.562 33 HA HIS 5 HA HIS 5 -3.678 -5.756 2.723 34 HB2 HIS 5 HB2 HIS 5 -2.975 -6.391 5.012 35 HB3 HIS 5 HB3 HIS 5 -2.503 -7.585 3.818 36 HD1 HIS 5 HD1 HIS 5 -1.150 -5.438 6.471 37 HD2 HIS 5 HD2 HIS 5 0.308 -7.636 3.266 38 HE1 HIS 5 HE1 HIS 5 1.317 -5.680 6.892 39 HE2 HIS 5 HE2 HIS 5 2.204 -6.850 4.840 40 H VAL 6 H VAL 6 -2.691 -3.564 1.620 41 HA VAL 6 HA VAL 6 -1.551 -1.832 3.647 42 HB VAL 6 HB VAL 6 -2.061 -0.477 1.163 43 HG11 VAL 6 HG11 VAL 6 0.481 -1.272 2.572 44 HG12 VAL 6 HG12 VAL 6 -0.445 0.205 2.850 45 HG13 VAL 6 HG13 VAL 6 0.335 -0.066 1.292 46 HG21 VAL 6 HG21 VAL 6 -0.473 -3.032 0.970 47 HG22 VAL 6 HG22 VAL 6 -0.525 -1.763 -0.258 48 HG23 VAL 6 HG23 VAL 6 -1.985 -2.678 0.137 49 H HIS 7 H HIS 7 -2.350 0.462 3.699 50 HA HIS 7 HA HIS 7 -5.089 0.528 4.421 51 HB2 HIS 7 HB2 HIS 7 -3.516 1.924 5.595 52 HB3 HIS 7 HB3 HIS 7 -3.017 2.705 4.106 53 HD1 HIS 7 HD1 HIS 7 -6.067 2.525 6.383 54 HD2 HIS 7 HD2 HIS 7 -4.321 4.984 3.517 55 HE1 HIS 7 HE1 HIS 7 -7.440 4.633 6.370 56 HE2 HIS 7 HE2 HIS 7 -6.495 6.006 4.478 57 H ARG 8 H ARG 8 -3.393 2.424 1.875 58 HA ARG 8 HA ARG 8 -5.905 3.082 0.638 59 HB2 ARG 8 HB2 ARG 8 -3.153 3.576 -0.499 60 HB3 ARG 8 HB3 ARG 8 -4.636 4.425 -0.886 61 HG2 ARG 8 HG2 ARG 8 -4.566 4.959 1.689 62 HG3 ARG 8 HG3 ARG 8 -2.842 4.713 1.430 63 HD2 ARG 8 HD2 ARG 8 -4.664 6.767 0.255 64 HD3 ARG 8 HD3 ARG 8 -3.141 6.987 1.102 65 HE ARG 8 HE ARG 8 -3.317 5.865 -1.624 66 HH11 ARG 8 HH11 ARG 8 -1.802 7.975 0.745 67 HH12 ARG 8 HH12 ARG 8 -0.626 8.590 -0.372 68 HH21 ARG 8 HH21 ARG 8 -1.776 6.663 -3.086 69 HH22 ARG 8 HH22 ARG 8 -0.597 7.836 -2.549 70 HA PRO 9 HA PRO 9 -5.755 -0.156 -2.397 71 HB2 PRO 9 HB2 PRO 9 -7.692 0.697 -4.033 72 HB3 PRO 9 HB3 PRO 9 -8.047 0.180 -2.381 73 HG2 PRO 9 HG2 PRO 9 -7.935 2.913 -3.529 74 HG3 PRO 9 HG3 PRO 9 -8.919 2.292 -2.194 75 HD2 PRO 9 HD2 PRO 9 -6.494 3.758 -2.004 76 HD3 PRO 9 HD3 PRO 9 -7.377 2.983 -0.680 77 H ASP 10 H ASP 10 -4.839 3.041 -3.083 78 HA ASP 10 HA ASP 10 -4.298 2.528 -5.903 79 HB2 ASP 10 HB2 ASP 10 -3.938 4.896 -6.097 80 HB3 ASP 10 HB3 ASP 10 -5.404 4.655 -5.154 81 H TRP 11 H TRP 11 -2.700 2.666 -2.859 82 HA TRP 11 HA TRP 11 -0.119 3.076 -4.175 83 HB2 TRP 11 HB2 TRP 11 0.748 3.841 -2.097 84 HB3 TRP 11 HB3 TRP 11 -0.845 4.554 -2.257 85 HD1 TRP 11 HD1 TRP 11 -1.645 1.244 -1.111 86 HE1 TRP 11 HE1 TRP 11 -1.885 1.164 1.428 87 HE3 TRP 11 HE3 TRP 11 0.576 5.689 0.057 88 HZ2 TRP 11 HZ2 TRP 11 -1.220 2.763 3.659 89 HZ3 TRP 11 HZ3 TRP 11 0.723 6.346 2.421 90 HH2 TRP 11 HH2 TRP 11 -0.149 4.905 4.183 91 HA PRO 12 HA PRO 12 1.138 -1.101 -3.562 92 HB2 PRO 12 HB2 PRO 12 3.773 -0.937 -3.137 93 HB3 PRO 12 HB3 PRO 12 3.066 -0.412 -4.670 94 HG2 PRO 12 HG2 PRO 12 3.878 1.232 -2.300 95 HG3 PRO 12 HG3 PRO 12 4.210 1.523 -4.007 96 HD2 PRO 12 HD2 PRO 12 2.195 2.752 -2.662 97 HD3 PRO 12 HD3 PRO 12 2.123 2.406 -4.396 98 H CYS 13 H CYS 13 2.950 -2.364 -2.025 99 HA CYS 13 HA CYS 13 1.961 -1.896 0.690 100 HB2 CYS 13 HB2 CYS 13 2.607 -4.175 1.188 101 HB3 CYS 13 HB3 CYS 13 1.600 -4.133 -0.256 102 H TRP 14 H TRP 14 4.209 -0.454 -0.709 103 HA TRP 14 HA TRP 14 6.155 -0.749 1.443 104 HB2 TRP 14 HB2 TRP 14 8.015 -0.510 -0.308 105 HB3 TRP 14 HB3 TRP 14 7.234 -2.079 -0.165 106 HD1 TRP 14 HD1 TRP 14 5.657 -2.850 -2.183 107 HE1 TRP 14 HE1 TRP 14 5.534 -2.120 -4.644 108 HE3 TRP 14 HE3 TRP 14 8.254 1.535 -1.853 109 HZ2 TRP 14 HZ2 TRP 14 6.403 0.032 -6.229 110 HZ3 TRP 14 HZ3 TRP 14 8.541 2.882 -3.883 111 HH2 TRP 14 HH2 TRP 14 7.637 2.141 -6.023 112 H TYR 15 H TYR 15 5.363 1.070 -1.486 113 HA TYR 15 HA TYR 15 5.710 3.229 -2.086 114 HB2 TYR 15 HB2 TYR 15 4.348 4.793 -0.551 115 HB3 TYR 15 HB3 TYR 15 3.523 3.481 -1.385 116 HD1 TYR 15 HD1 TYR 15 4.449 4.839 1.860 117 HD2 TYR 15 HD2 TYR 15 2.875 1.461 -0.179 118 HE1 TYR 15 HE1 TYR 15 3.643 3.937 3.993 119 HE2 TYR 15 HE2 TYR 15 2.068 0.554 1.934 120 HH TYR 15 HH TYR 15 2.505 0.730 4.331 121 H ARG 16 H ARG 16 7.828 3.715 -2.033 122 HA ARG 16 HA ARG 16 8.862 4.914 0.448 123 HB2 ARG 16 HB2 ARG 16 10.361 3.226 -1.564 124 HB3 ARG 16 HB3 ARG 16 11.067 3.993 -0.146 125 HG2 ARG 16 HG2 ARG 16 10.092 2.518 1.313 126 HG3 ARG 16 HG3 ARG 16 8.772 2.121 0.204 127 HD2 ARG 16 HD2 ARG 16 10.308 0.895 -1.223 128 HD3 ARG 16 HD3 ARG 16 11.666 1.347 -0.190 129 HE ARG 16 HE ARG 16 9.975 0.060 1.499 130 HH11 ARG 16 HH11 ARG 16 11.377 -0.730 -1.610 131 HH12 ARG 16 HH12 ARG 16 11.428 -2.438 -1.304 132 HH21 ARG 16 HH21 ARG 16 10.037 -2.201 1.913 133 HH22 ARG 16 HH22 ARG 16 10.680 -3.274 0.708 Start of MODEL 33 1 H2 PRO 1 HT1 PRO 1 -2.363 -2.175 -8.666 2 H3 PRO 1 HT2 PRO 1 -1.046 -1.895 -9.591 3 HA PRO 1 HA PRO 1 0.355 -1.862 -7.945 4 HB2 PRO 1 HB2 PRO 1 -1.278 -1.335 -5.630 5 HB3 PRO 1 HB3 PRO 1 0.074 -0.390 -6.268 6 HG2 PRO 1 HG2 PRO 1 -2.822 -0.053 -6.715 7 HG3 PRO 1 HG3 PRO 1 -1.512 1.133 -6.872 8 HD2 PRO 1 HD2 PRO 1 -2.753 0.161 -9.035 9 HD3 PRO 1 HD3 PRO 1 -1.008 0.471 -9.054 10 H SER 2 H SER 2 0.682 -3.308 -5.997 11 HA SER 2 HA SER 2 -0.528 -5.823 -6.592 12 HB2 SER 2 HB2 SER 2 0.922 -6.626 -4.694 13 HB3 SER 2 HB3 SER 2 1.790 -5.786 -5.975 14 HG SER 2 HG SER 2 2.434 -5.082 -3.897 15 H ILE 3 H ILE 3 -0.647 -3.605 -3.857 16 HA ILE 3 HA ILE 3 -1.920 -3.483 -1.986 17 HB ILE 3 HB ILE 3 -4.050 -4.984 -3.486 18 HG12 ILE 3 HG12 ILE 3 -3.478 -2.016 -3.559 19 HG13 ILE 3 HG13 ILE 3 -3.161 -3.133 -4.881 20 HG21 ILE 3 HG21 ILE 3 -4.180 -2.884 -1.323 21 HG22 ILE 3 HG22 ILE 3 -4.465 -4.611 -1.111 22 HG23 ILE 3 HG23 ILE 3 -5.568 -3.650 -2.095 23 HD11 ILE 3 HD11 ILE 3 -5.534 -3.596 -5.070 24 HD12 ILE 3 HD12 ILE 3 -5.207 -1.869 -5.232 25 HD13 ILE 3 HD13 ILE 3 -5.864 -2.509 -3.724 26 H HCS 4 H HCS 4 -0.498 -4.919 -0.937 27 HCA HCS 4 HA HCS 4 -1.071 -7.728 -0.775 28 HB2 HCS 4 HB1 HCS 4 0.684 -6.081 1.046 29 HB3 HCS 4 HB2 HCS 4 0.760 -7.814 0.789 30 HG2 HCS 4 HG1 HCS 4 1.465 -7.448 -1.510 31 HG3 HCS 4 HG2 HCS 4 1.383 -5.711 -1.258 32 H HIS 5 H HIS 5 -1.382 -4.936 1.291 33 HA HIS 5 HA HIS 5 -3.730 -5.427 2.535 34 HB2 HIS 5 HB2 HIS 5 -3.159 -6.347 4.750 35 HB3 HIS 5 HB3 HIS 5 -2.857 -7.503 3.469 36 HD1 HIS 5 HD1 HIS 5 -1.331 -6.102 6.413 37 HD2 HIS 5 HD2 HIS 5 0.009 -7.655 2.805 38 HE1 HIS 5 HE1 HIS 5 1.080 -6.711 6.796 39 HE2 HIS 5 HE2 HIS 5 1.832 -7.769 4.639 40 H VAL 6 H VAL 6 -3.524 -3.200 2.091 41 HA VAL 6 HA VAL 6 -1.715 -1.745 3.907 42 HB VAL 6 HB VAL 6 -2.217 -0.369 1.375 43 HG11 VAL 6 HG11 VAL 6 0.283 -1.049 2.920 44 HG12 VAL 6 HG12 VAL 6 -0.627 0.463 2.987 45 HG13 VAL 6 HG13 VAL 6 0.211 0.004 1.506 46 HG21 VAL 6 HG21 VAL 6 -2.107 -2.633 0.476 47 HG22 VAL 6 HG22 VAL 6 -0.577 -2.899 1.314 48 HG23 VAL 6 HG23 VAL 6 -0.679 -1.699 0.024 49 H HIS 7 H HIS 7 -2.332 0.696 3.849 50 HA HIS 7 HA HIS 7 -4.993 1.019 4.719 51 HB2 HIS 7 HB2 HIS 7 -3.252 2.433 5.578 52 HB3 HIS 7 HB3 HIS 7 -2.851 2.997 3.968 53 HD1 HIS 7 HD1 HIS 7 -5.313 3.520 6.743 54 HD2 HIS 7 HD2 HIS 7 -4.425 5.046 2.976 55 HE1 HIS 7 HE1 HIS 7 -6.610 5.664 6.560 56 HE2 HIS 7 HE2 HIS 7 -6.209 6.468 4.207 57 H ARG 8 H ARG 8 -3.410 2.446 1.828 58 HA ARG 8 HA ARG 8 -5.979 3.112 0.700 59 HB2 ARG 8 HB2 ARG 8 -3.254 3.242 -0.583 60 HB3 ARG 8 HB3 ARG 8 -4.718 3.961 -1.204 61 HG2 ARG 8 HG2 ARG 8 -4.758 5.426 0.822 62 HG3 ARG 8 HG3 ARG 8 -3.146 4.790 1.203 63 HD2 ARG 8 HD2 ARG 8 -2.230 5.607 -0.788 64 HD3 ARG 8 HD3 ARG 8 -3.811 5.921 -1.478 65 HE ARG 8 HE ARG 8 -3.167 7.462 0.882 66 HH11 ARG 8 HH11 ARG 8 -3.191 7.282 -2.622 67 HH12 ARG 8 HH12 ARG 8 -3.030 9.005 -2.829 68 HH21 ARG 8 HH21 ARG 8 -2.991 9.746 0.592 69 HH22 ARG 8 HH22 ARG 8 -2.947 10.391 -1.017 70 HA PRO 9 HA PRO 9 -5.922 -0.403 -2.135 71 HB2 PRO 9 HB2 PRO 9 -7.995 0.272 -3.674 72 HB3 PRO 9 HB3 PRO 9 -8.232 -0.159 -1.977 73 HG2 PRO 9 HG2 PRO 9 -8.317 2.503 -3.276 74 HG3 PRO 9 HG3 PRO 9 -9.181 1.922 -1.845 75 HD2 PRO 9 HD2 PRO 9 -6.782 3.475 -1.924 76 HD3 PRO 9 HD3 PRO 9 -7.583 2.800 -0.494 77 H ASP 10 H ASP 10 -4.942 2.697 -2.803 78 HA ASP 10 HA ASP 10 -4.554 2.219 -5.672 79 HB2 ASP 10 HB2 ASP 10 -4.225 4.678 -5.824 80 HB3 ASP 10 HB3 ASP 10 -5.814 4.224 -5.233 81 H TRP 11 H TRP 11 -2.853 2.239 -2.759 82 HA TRP 11 HA TRP 11 -0.363 2.763 -4.225 83 HB2 TRP 11 HB2 TRP 11 0.620 3.681 -2.253 84 HB3 TRP 11 HB3 TRP 11 -0.962 4.400 -2.415 85 HD1 TRP 11 HD1 TRP 11 -1.758 1.209 -0.950 86 HE1 TRP 11 HE1 TRP 11 -1.876 1.365 1.600 87 HE3 TRP 11 HE3 TRP 11 0.584 5.681 -0.319 88 HZ2 TRP 11 HZ2 TRP 11 -1.080 3.162 3.632 89 HZ3 TRP 11 HZ3 TRP 11 0.878 6.559 1.959 90 HH2 TRP 11 HH2 TRP 11 0.058 5.312 3.889 91 HA PRO 12 HA PRO 12 1.020 -1.336 -3.301 92 HB2 PRO 12 HB2 PRO 12 3.649 -1.073 -2.832 93 HB3 PRO 12 HB3 PRO 12 2.956 -0.752 -4.423 94 HG2 PRO 12 HG2 PRO 12 3.703 1.178 -2.264 95 HG3 PRO 12 HG3 PRO 12 4.034 1.272 -3.993 96 HD2 PRO 12 HD2 PRO 12 2.005 2.611 -2.808 97 HD3 PRO 12 HD3 PRO 12 1.927 2.045 -4.483 98 H CYS 13 H CYS 13 2.837 -2.438 -1.681 99 HA CYS 13 HA CYS 13 1.781 -1.889 0.991 100 HB2 CYS 13 HB2 CYS 13 2.570 -4.117 1.574 101 HB3 CYS 13 HB3 CYS 13 1.553 -4.190 0.139 102 H TRP 14 H TRP 14 4.109 -0.621 -0.629 103 HA TRP 14 HA TRP 14 6.042 -0.649 1.566 104 HB2 TRP 14 HB2 TRP 14 7.865 -0.633 -0.250 105 HB3 TRP 14 HB3 TRP 14 7.068 -2.162 0.098 106 HD1 TRP 14 HD1 TRP 14 5.437 -3.139 -1.763 107 HE1 TRP 14 HE1 TRP 14 5.241 -2.720 -4.288 108 HE3 TRP 14 HE3 TRP 14 8.076 1.209 -2.046 109 HZ2 TRP 14 HZ2 TRP 14 6.073 -0.781 -6.149 110 HZ3 TRP 14 HZ3 TRP 14 8.308 2.302 -4.233 111 HH2 TRP 14 HH2 TRP 14 7.330 1.319 -6.239 112 H TYR 15 H TYR 15 5.238 0.870 -1.530 113 HA TYR 15 HA TYR 15 5.633 2.942 -2.346 114 HB2 TYR 15 HB2 TYR 15 4.322 4.688 -0.964 115 HB3 TYR 15 HB3 TYR 15 3.458 3.323 -1.652 116 HD1 TYR 15 HD1 TYR 15 2.733 1.468 -0.228 117 HD2 TYR 15 HD2 TYR 15 4.478 4.973 1.429 118 HE1 TYR 15 HE1 TYR 15 1.902 0.832 1.981 119 HE2 TYR 15 HE2 TYR 15 3.640 4.344 3.653 120 HH TYR 15 HH TYR 15 1.873 2.963 4.632 121 H ARG 16 H ARG 16 7.838 3.137 -2.269 122 HA ARG 16 HA ARG 16 8.931 4.677 -0.009 123 HB2 ARG 16 HB2 ARG 16 10.334 2.504 -1.582 124 HB3 ARG 16 HB3 ARG 16 10.990 3.383 -0.206 125 HG2 ARG 16 HG2 ARG 16 9.530 2.320 1.302 126 HG3 ARG 16 HG3 ARG 16 8.494 1.728 0.006 127 HD2 ARG 16 HD2 ARG 16 9.798 -0.103 0.845 128 HD3 ARG 16 HD3 ARG 16 10.345 0.298 -0.780 129 HE ARG 16 HE ARG 16 11.869 1.607 1.264 130 HH11 ARG 16 HH11 ARG 16 11.543 -1.337 -0.618 131 HH12 ARG 16 HH12 ARG 16 13.161 -1.873 -0.295 132 HH21 ARG 16 HH21 ARG 16 14.004 0.893 1.695 133 HH22 ARG 16 HH22 ARG 16 14.556 -0.609 1.022 Start of MODEL 34 1 H2 PRO 1 HT1 PRO 1 -1.850 -2.190 -8.636 2 H3 PRO 1 HT2 PRO 1 -0.799 -1.163 -9.349 3 HA PRO 1 HA PRO 1 0.718 -2.109 -8.263 4 HB2 PRO 1 HB2 PRO 1 0.067 -1.365 -5.560 5 HB3 PRO 1 HB3 PRO 1 1.292 -0.673 -6.634 6 HG2 PRO 1 HG2 PRO 1 -0.986 0.647 -5.878 7 HG3 PRO 1 HG3 PRO 1 -0.100 0.971 -7.376 8 HD2 PRO 1 HD2 PRO 1 -2.577 -0.668 -6.962 9 HD3 PRO 1 HD3 PRO 1 -2.196 0.484 -8.255 10 H SER 2 H SER 2 1.371 -3.667 -6.522 11 HA SER 2 HA SER 2 -0.622 -5.738 -6.295 12 HB2 SER 2 HB2 SER 2 2.194 -5.668 -5.186 13 HB3 SER 2 HB3 SER 2 1.179 -7.094 -5.401 14 HG SER 2 HG SER 2 1.493 -5.600 -7.681 15 H ILE 3 H ILE 3 -2.163 -5.379 -4.828 16 HA ILE 3 HA ILE 3 -1.566 -4.027 -2.341 17 HB ILE 3 HB ILE 3 -4.183 -5.266 -3.191 18 HG12 ILE 3 HG12 ILE 3 -3.208 -2.417 -3.522 19 HG13 ILE 3 HG13 ILE 3 -3.433 -3.580 -4.822 20 HG21 ILE 3 HG21 ILE 3 -3.975 -4.846 -0.791 21 HG22 ILE 3 HG22 ILE 3 -5.164 -3.776 -1.533 22 HG23 ILE 3 HG23 ILE 3 -3.566 -3.163 -1.124 23 HD11 ILE 3 HD11 ILE 3 -5.824 -3.617 -4.391 24 HD12 ILE 3 HD12 ILE 3 -5.260 -1.978 -4.714 25 HD13 ILE 3 HD13 ILE 3 -5.612 -2.480 -3.061 26 H HCS 4 H HCS 4 -0.419 -5.260 -1.033 27 HCA HCS 4 HA HCS 4 -0.902 -8.059 -0.617 28 HB2 HCS 4 HB1 HCS 4 0.688 -6.187 1.138 29 HB3 HCS 4 HB2 HCS 4 0.885 -7.922 0.980 30 HG2 HCS 4 HG1 HCS 4 1.668 -7.629 -1.308 31 HG3 HCS 4 HG2 HCS 4 1.447 -5.896 -1.170 32 H HIS 5 H HIS 5 -1.142 -5.190 1.370 33 HA HIS 5 HA HIS 5 -3.707 -5.385 2.257 34 HB2 HIS 5 HB2 HIS 5 -3.630 -6.281 4.502 35 HB3 HIS 5 HB3 HIS 5 -2.982 -7.502 3.418 36 HD1 HIS 5 HD1 HIS 5 -2.232 -5.688 6.485 37 HD2 HIS 5 HD2 HIS 5 -0.088 -7.677 3.538 38 HE1 HIS 5 HE1 HIS 5 0.022 -6.155 7.494 39 HE2 HIS 5 HE2 HIS 5 1.346 -7.254 5.653 40 H VAL 6 H VAL 6 -3.808 -3.222 2.261 41 HA VAL 6 HA VAL 6 -1.845 -1.772 3.873 42 HB VAL 6 HB VAL 6 -2.299 -0.348 1.396 43 HG11 VAL 6 HG11 VAL 6 0.164 -1.313 2.847 44 HG12 VAL 6 HG12 VAL 6 -0.603 0.273 2.982 45 HG13 VAL 6 HG13 VAL 6 0.169 -0.209 1.471 46 HG21 VAL 6 HG21 VAL 6 -0.897 -1.750 -0.052 47 HG22 VAL 6 HG22 VAL 6 -2.405 -2.555 0.379 48 HG23 VAL 6 HG23 VAL 6 -0.903 -3.014 1.179 49 H HIS 7 H HIS 7 -2.414 0.647 3.874 50 HA HIS 7 HA HIS 7 -5.098 0.962 4.729 51 HB2 HIS 7 HB2 HIS 7 -3.338 2.260 5.753 52 HB3 HIS 7 HB3 HIS 7 -2.901 2.962 4.204 53 HD1 HIS 7 HD1 HIS 7 -5.815 3.008 6.651 54 HD2 HIS 7 HD2 HIS 7 -4.090 5.299 3.638 55 HE1 HIS 7 HE1 HIS 7 -7.080 5.184 6.646 56 HE2 HIS 7 HE2 HIS 7 -5.927 6.606 4.919 57 H ARG 8 H ARG 8 -3.389 2.625 2.049 58 HA ARG 8 HA ARG 8 -5.901 3.445 0.915 59 HB2 ARG 8 HB2 ARG 8 -3.195 3.671 -0.389 60 HB3 ARG 8 HB3 ARG 8 -4.615 4.646 -0.693 61 HG2 ARG 8 HG2 ARG 8 -4.360 5.319 1.791 62 HG3 ARG 8 HG3 ARG 8 -2.702 4.766 1.567 63 HD2 ARG 8 HD2 ARG 8 -4.131 6.873 -0.019 64 HD3 ARG 8 HD3 ARG 8 -2.858 7.136 1.163 65 HE ARG 8 HE ARG 8 -1.690 5.503 -0.646 66 HH11 ARG 8 HH11 ARG 8 -3.448 8.502 -0.880 67 HH12 ARG 8 HH12 ARG 8 -2.554 9.085 -2.249 68 HH21 ARG 8 HH21 ARG 8 -0.479 6.265 -2.467 69 HH22 ARG 8 HH22 ARG 8 -0.866 7.814 -3.144 70 HA PRO 9 HA PRO 9 -6.116 0.059 -1.941 71 HB2 PRO 9 HB2 PRO 9 -8.175 0.921 -3.427 72 HB3 PRO 9 HB3 PRO 9 -8.382 0.474 -1.732 73 HG2 PRO 9 HG2 PRO 9 -8.357 3.148 -2.985 74 HG3 PRO 9 HG3 PRO 9 -9.151 2.606 -1.498 75 HD2 PRO 9 HD2 PRO 9 -6.662 3.997 -1.748 76 HD3 PRO 9 HD3 PRO 9 -7.422 3.396 -0.267 77 H ASP 10 H ASP 10 -4.916 3.041 -2.713 78 HA ASP 10 HA ASP 10 -4.687 2.524 -5.592 79 HB2 ASP 10 HB2 ASP 10 -5.632 4.693 -5.025 80 HB3 ASP 10 HB3 ASP 10 -4.259 5.051 -3.984 81 H TRP 11 H TRP 11 -2.896 2.609 -2.663 82 HA TRP 11 HA TRP 11 -0.379 2.861 -4.134 83 HB2 TRP 11 HB2 TRP 11 0.638 3.648 -2.134 84 HB3 TRP 11 HB3 TRP 11 -0.916 4.450 -2.239 85 HD1 TRP 11 HD1 TRP 11 -1.844 1.221 -0.927 86 HE1 TRP 11 HE1 TRP 11 -1.953 1.257 1.621 87 HE3 TRP 11 HE3 TRP 11 0.699 5.566 -0.059 88 HZ2 TRP 11 HZ2 TRP 11 -1.076 2.895 3.744 89 HZ3 TRP 11 HZ3 TRP 11 1.020 6.292 2.264 90 HH2 TRP 11 HH2 TRP 11 0.159 4.975 4.121 91 HA PRO 12 HA PRO 12 0.746 -1.355 -3.255 92 HB2 PRO 12 HB2 PRO 12 3.398 -1.248 -2.887 93 HB3 PRO 12 HB3 PRO 12 2.680 -0.877 -4.459 94 HG2 PRO 12 HG2 PRO 12 3.616 0.995 -2.319 95 HG3 PRO 12 HG3 PRO 12 3.889 1.079 -4.055 96 HD2 PRO 12 HD2 PRO 12 1.971 2.525 -2.791 97 HD3 PRO 12 HD3 PRO 12 1.821 1.986 -4.473 98 H CYS 13 H CYS 13 2.530 -2.546 -1.645 99 HA CYS 13 HA CYS 13 1.516 -1.949 1.012 100 HB2 CYS 13 HB2 CYS 13 2.390 -4.114 1.644 101 HB3 CYS 13 HB3 CYS 13 1.436 -4.263 0.173 102 H TRP 14 H TRP 14 3.934 -0.727 -0.669 103 HA TRP 14 HA TRP 14 5.795 -0.688 1.595 104 HB2 TRP 14 HB2 TRP 14 7.667 -0.784 -0.145 105 HB3 TRP 14 HB3 TRP 14 6.791 -2.277 0.178 106 HD1 TRP 14 HD1 TRP 14 5.198 -3.199 -1.753 107 HE1 TRP 14 HE1 TRP 14 5.132 -2.766 -4.284 108 HE3 TRP 14 HE3 TRP 14 8.019 1.040 -1.899 109 HZ2 TRP 14 HZ2 TRP 14 6.114 -0.837 -6.101 110 HZ3 TRP 14 HZ3 TRP 14 8.388 2.139 -4.054 111 HH2 TRP 14 HH2 TRP 14 7.457 1.218 -6.117 112 H TYR 15 H TYR 15 5.058 0.782 -1.537 113 HA TYR 15 HA TYR 15 5.444 2.838 -2.407 114 HB2 TYR 15 HB2 TYR 15 4.320 4.659 -0.931 115 HB3 TYR 15 HB3 TYR 15 3.345 3.368 -1.616 116 HD1 TYR 15 HD1 TYR 15 4.660 4.816 1.472 117 HD2 TYR 15 HD2 TYR 15 2.518 1.561 -0.223 118 HE1 TYR 15 HE1 TYR 15 3.902 4.158 3.707 119 HE2 TYR 15 HE2 TYR 15 1.748 0.901 1.989 120 HH TYR 15 HH TYR 15 2.081 2.915 4.733 121 H ARG 16 H ARG 16 7.573 3.219 -2.574 122 HA ARG 16 HA ARG 16 8.800 4.877 -0.497 123 HB2 ARG 16 HB2 ARG 16 10.008 2.363 -1.657 124 HB3 ARG 16 HB3 ARG 16 10.872 3.510 -0.640 125 HG2 ARG 16 HG2 ARG 16 9.543 2.994 1.241 126 HG3 ARG 16 HG3 ARG 16 8.359 2.143 0.250 127 HD2 ARG 16 HD2 ARG 16 9.905 0.685 1.591 128 HD3 ARG 16 HD3 ARG 16 9.824 0.336 -0.137 129 HE ARG 16 HE ARG 16 11.940 1.928 -0.064 130 HH11 ARG 16 HH11 ARG 16 11.064 -0.637 2.146 131 HH12 ARG 16 HH12 ARG 16 12.705 -1.118 2.442 132 HH21 ARG 16 HH21 ARG 16 14.095 1.293 0.308 133 HH22 ARG 16 HH22 ARG 16 14.427 -0.006 1.410 Start of MODEL 35 1 H2 PRO 1 HT1 PRO 1 -1.589 -1.369 -7.933 2 H3 PRO 1 HT2 PRO 1 -0.563 -1.688 -9.160 3 HA PRO 1 HA PRO 1 1.242 -1.687 -7.926 4 HB2 PRO 1 HB2 PRO 1 0.154 -0.456 -5.503 5 HB3 PRO 1 HB3 PRO 1 1.671 -0.133 -6.354 6 HG2 PRO 1 HG2 PRO 1 -0.866 1.244 -6.580 7 HG3 PRO 1 HG3 PRO 1 0.697 1.678 -7.292 8 HD2 PRO 1 HD2 PRO 1 -1.446 0.869 -8.773 9 HD3 PRO 1 HD3 PRO 1 0.234 0.598 -9.275 10 H SER 2 H SER 2 1.717 -2.850 -5.769 11 HA SER 2 HA SER 2 -0.046 -5.112 -5.761 12 HB2 SER 2 HB2 SER 2 1.777 -5.928 -4.087 13 HB3 SER 2 HB3 SER 2 2.196 -5.725 -5.787 14 HG SER 2 HG SER 2 3.671 -4.786 -4.154 15 H ILE 3 H ILE 3 -1.919 -4.758 -4.655 16 HA ILE 3 HA ILE 3 -1.889 -3.612 -1.995 17 HB ILE 3 HB ILE 3 -4.195 -5.021 -3.326 18 HG12 ILE 3 HG12 ILE 3 -3.540 -2.068 -3.365 19 HG13 ILE 3 HG13 ILE 3 -3.367 -3.160 -4.737 20 HG21 ILE 3 HG21 ILE 3 -4.067 -3.040 -1.060 21 HG22 ILE 3 HG22 ILE 3 -4.494 -4.746 -0.953 22 HG23 ILE 3 HG23 ILE 3 -5.555 -3.626 -1.803 23 HD11 ILE 3 HD11 ILE 3 -5.777 -3.558 -4.714 24 HD12 ILE 3 HD12 ILE 3 -5.393 -1.850 -4.917 25 HD13 ILE 3 HD13 ILE 3 -5.941 -2.448 -3.353 26 H HCS 4 H HCS 4 -0.761 -4.914 -0.675 27 HCA HCS 4 HA HCS 4 -1.219 -7.768 -0.639 28 HB2 HCS 4 HB1 HCS 4 0.455 -6.041 1.194 29 HB3 HCS 4 HB2 HCS 4 0.498 -7.792 1.108 30 HG2 HCS 4 HG1 HCS 4 1.296 -7.654 -1.198 31 HG3 HCS 4 HG2 HCS 4 1.269 -5.902 -1.099 32 H HIS 5 H HIS 5 -1.658 -5.031 1.528 33 HA HIS 5 HA HIS 5 -4.177 -5.621 2.447 34 HB2 HIS 5 HB2 HIS 5 -3.805 -6.497 4.716 35 HB3 HIS 5 HB3 HIS 5 -3.274 -7.631 3.490 36 HD1 HIS 5 HD1 HIS 5 -2.160 -5.940 6.501 37 HD2 HIS 5 HD2 HIS 5 -0.397 -7.739 3.209 38 HE1 HIS 5 HE1 HIS 5 0.197 -6.449 7.204 39 HE2 HIS 5 HE2 HIS 5 1.150 -7.781 5.285 40 H VAL 6 H VAL 6 -3.115 -3.445 1.649 41 HA VAL 6 HA VAL 6 -1.802 -1.991 3.811 42 HB VAL 6 HB VAL 6 -2.166 -0.563 1.289 43 HG11 VAL 6 HG11 VAL 6 -0.653 0.227 2.986 44 HG12 VAL 6 HG12 VAL 6 0.271 -0.231 1.557 45 HG13 VAL 6 HG13 VAL 6 0.235 -1.300 2.961 46 HG21 VAL 6 HG21 VAL 6 -0.624 -3.153 1.284 47 HG22 VAL 6 HG22 VAL 6 -0.520 -1.910 0.033 48 HG23 VAL 6 HG23 VAL 6 -2.041 -2.763 0.308 49 H HIS 7 H HIS 7 -2.345 0.432 3.822 50 HA HIS 7 HA HIS 7 -4.999 0.797 4.653 51 HB2 HIS 7 HB2 HIS 7 -3.183 2.121 5.553 52 HB3 HIS 7 HB3 HIS 7 -2.846 2.795 3.970 53 HD1 HIS 7 HD1 HIS 7 -5.355 3.003 6.773 54 HD2 HIS 7 HD2 HIS 7 -4.321 4.979 3.264 55 HE1 HIS 7 HE1 HIS 7 -6.715 5.117 6.765 56 HE2 HIS 7 HE2 HIS 7 -6.238 6.182 4.536 57 H ARG 8 H ARG 8 -3.413 2.421 1.852 58 HA ARG 8 HA ARG 8 -5.985 3.175 0.806 59 HB2 ARG 8 HB2 ARG 8 -3.289 3.396 -0.532 60 HB3 ARG 8 HB3 ARG 8 -4.754 4.251 -0.978 61 HG2 ARG 8 HG2 ARG 8 -4.669 5.351 1.281 62 HG3 ARG 8 HG3 ARG 8 -3.056 4.643 1.456 63 HD2 ARG 8 HD2 ARG 8 -2.261 5.817 -0.453 64 HD3 ARG 8 HD3 ARG 8 -3.885 6.367 -0.850 65 HE ARG 8 HE ARG 8 -3.725 7.557 1.408 66 HH11 ARG 8 HH11 ARG 8 -1.023 7.081 -0.778 67 HH12 ARG 8 HH12 ARG 8 -0.150 8.458 -0.193 68 HH21 ARG 8 HH21 ARG 8 -2.585 9.391 2.139 69 HH22 ARG 8 HH22 ARG 8 -1.045 9.780 1.445 70 HA PRO 9 HA PRO 9 -6.201 -0.208 -2.110 71 HB2 PRO 9 HB2 PRO 9 -8.231 0.681 -3.614 72 HB3 PRO 9 HB3 PRO 9 -8.479 0.192 -1.934 73 HG2 PRO 9 HG2 PRO 9 -8.385 2.910 -3.119 74 HG3 PRO 9 HG3 PRO 9 -9.282 2.328 -1.709 75 HD2 PRO 9 HD2 PRO 9 -6.811 3.731 -1.724 76 HD3 PRO 9 HD3 PRO 9 -7.615 3.003 -0.324 77 H ASP 10 H ASP 10 -5.040 2.825 -2.733 78 HA ASP 10 HA ASP 10 -4.737 2.431 -5.621 79 HB2 ASP 10 HB2 ASP 10 -5.713 4.561 -4.935 80 HB3 ASP 10 HB3 ASP 10 -4.333 4.882 -3.892 81 H TRP 11 H TRP 11 -2.991 2.350 -2.663 82 HA TRP 11 HA TRP 11 -0.458 2.630 -4.110 83 HB2 TRP 11 HB2 TRP 11 0.542 3.485 -2.145 84 HB3 TRP 11 HB3 TRP 11 -1.013 4.264 -2.261 85 HD1 TRP 11 HD1 TRP 11 -1.935 1.090 -0.828 86 HE1 TRP 11 HE1 TRP 11 -1.992 1.209 1.723 87 HE3 TRP 11 HE3 TRP 11 0.678 5.425 -0.157 88 HZ2 TRP 11 HZ2 TRP 11 -1.054 2.920 3.771 89 HZ3 TRP 11 HZ3 TRP 11 1.067 6.228 2.131 90 HH2 TRP 11 HH2 TRP 11 0.219 4.994 4.051 91 HA PRO 12 HA PRO 12 0.634 -1.548 -3.162 92 HB2 PRO 12 HB2 PRO 12 3.293 -1.448 -2.994 93 HB3 PRO 12 HB3 PRO 12 2.469 -1.066 -4.508 94 HG2 PRO 12 HG2 PRO 12 3.563 0.798 -2.428 95 HG3 PRO 12 HG3 PRO 12 3.730 0.878 -4.184 96 HD2 PRO 12 HD2 PRO 12 1.899 2.327 -2.785 97 HD3 PRO 12 HD3 PRO 12 1.654 1.819 -4.465 98 H CYS 13 H CYS 13 2.583 -2.682 -1.681 99 HA CYS 13 HA CYS 13 1.817 -1.977 1.047 100 HB2 CYS 13 HB2 CYS 13 2.544 -4.178 1.684 101 HB3 CYS 13 HB3 CYS 13 1.486 -4.304 0.285 102 H TRP 14 H TRP 14 4.006 -0.742 -0.749 103 HA TRP 14 HA TRP 14 6.097 -0.810 1.290 104 HB2 TRP 14 HB2 TRP 14 7.801 -0.848 -0.639 105 HB3 TRP 14 HB3 TRP 14 6.993 -2.359 -0.230 106 HD1 TRP 14 HD1 TRP 14 5.218 -3.308 -1.982 107 HE1 TRP 14 HE1 TRP 14 4.899 -2.896 -4.495 108 HE3 TRP 14 HE3 TRP 14 7.928 0.987 -2.430 109 HZ2 TRP 14 HZ2 TRP 14 5.666 -0.973 -6.412 110 HZ3 TRP 14 HZ3 TRP 14 8.055 2.075 -4.623 111 HH2 TRP 14 HH2 TRP 14 6.955 1.108 -6.576 112 H TYR 15 H TYR 15 5.094 0.681 -1.752 113 HA TYR 15 HA TYR 15 5.395 2.749 -2.625 114 HB2 TYR 15 HB2 TYR 15 4.287 4.521 -1.087 115 HB3 TYR 15 HB3 TYR 15 3.328 3.206 -1.737 116 HD1 TYR 15 HD1 TYR 15 4.589 4.748 1.312 117 HD2 TYR 15 HD2 TYR 15 2.706 1.307 -0.325 118 HE1 TYR 15 HE1 TYR 15 3.877 4.070 3.565 119 HE2 TYR 15 HE2 TYR 15 1.997 0.623 1.904 120 HH TYR 15 HH TYR 15 2.671 0.987 4.255 121 H ARG 16 H ARG 16 7.563 3.020 -2.827 122 HA ARG 16 HA ARG 16 8.881 4.638 -0.750 123 HB2 ARG 16 HB2 ARG 16 10.062 2.400 -2.406 124 HB3 ARG 16 HB3 ARG 16 10.976 3.432 -1.314 125 HG2 ARG 16 HG2 ARG 16 10.023 2.487 0.587 126 HG3 ARG 16 HG3 ARG 16 8.639 1.851 -0.306 127 HD2 ARG 16 HD2 ARG 16 10.088 0.233 -1.414 128 HD3 ARG 16 HD3 ARG 16 11.490 0.881 -0.555 129 HE ARG 16 HE ARG 16 9.851 0.194 1.461 130 HH11 ARG 16 HH11 ARG 16 10.891 -1.559 -1.386 131 HH12 ARG 16 HH12 ARG 16 10.808 -3.112 -0.618 132 HH21 ARG 16 HH21 ARG 16 9.702 -1.840 2.467 133 HH22 ARG 16 HH22 ARG 16 10.127 -3.275 1.586
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