NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
11500 | 1rkk | 6020 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ARG 1 1HT ARG 1 0.756 -1.916 4.039 2 2H ARG 1 2HT ARG 1 -0.307 -3.046 4.731 3 3H ARG 1 3HT ARG 1 -0.577 -2.478 3.154 4 HA ARG 1 HA ARG 1 0.942 -3.863 2.227 5 1HB ARG 1 2HB ARG 1 2.526 -2.493 3.907 6 2HB ARG 1 1HB ARG 1 2.585 -4.061 4.715 7 1HG ARG 1 2HG ARG 1 3.490 -5.137 2.809 8 2HG ARG 1 1HG ARG 1 3.057 -3.797 1.746 9 1HD ARG 1 2HD ARG 1 5.179 -3.039 2.056 10 2HD ARG 1 1HD ARG 1 4.687 -2.630 3.713 11 HE ARG 1 HE ARG 1 5.262 -5.134 4.190 12 1HH1 ARG 1 1HH1 ARG 1 7.593 -3.225 4.249 13 2HH1 ARG 1 2HH1 ARG 1 8.733 -4.028 3.224 14 1HH2 ARG 1 1HH2 ARG 1 6.377 -6.146 1.815 15 2HH2 ARG 1 2HH2 ARG 1 8.045 -5.682 1.845 16 H ARG 2 H ARG 2 -0.171 -5.786 2.092 17 HA ARG 2 HA ARG 2 -0.913 -7.948 2.700 18 1HB ARG 2 2HB ARG 2 1.544 -7.444 3.929 19 2HB ARG 2 1HB ARG 2 0.527 -8.043 5.239 20 1HG ARG 2 2HG ARG 2 1.629 -9.927 4.131 21 2HG ARG 2 1HG ARG 2 -0.108 -9.988 3.821 22 1HD ARG 2 2HD ARG 2 0.185 -9.697 1.583 23 2HD ARG 2 1HD ARG 2 1.374 -8.402 1.829 24 HE ARG 2 HE ARG 2 3.066 -10.181 2.278 25 1HH1 ARG 2 1HH1 ARG 2 0.213 -11.850 2.081 26 2HH1 ARG 2 2HH1 ARG 2 0.724 -12.974 0.867 27 1HH2 ARG 2 1HH2 ARG 2 3.673 -11.291 0.169 28 2HH2 ARG 2 2HH2 ARG 2 2.682 -12.658 -0.216 29 H TRP 3 H TRP 3 -2.773 -8.596 3.754 30 HA TRP 3 HA TRP 3 -4.740 -8.251 5.053 31 1HB TRP 3 2HB TRP 3 -2.604 -7.957 7.183 32 2HB TRP 3 1HB TRP 3 -4.208 -8.676 7.362 33 HD1 TRP 3 HD TRP 3 -4.628 -10.883 5.654 34 HE1 TRP 3 1HE TRP 3 -2.994 -12.814 5.163 35 HE3 TRP 3 3HE TRP 3 -0.232 -8.703 7.072 36 HZ2 TRP 3 2HZ TRP 3 -0.197 -13.360 5.346 37 HZ3 TRP 3 3HZ TRP 3 1.901 -9.952 6.903 38 HH2 TRP 3 HH TRP 3 1.925 -12.278 6.043 39 H CYS 4 H CYS 4 -5.493 -6.183 4.337 40 HA CYS 4 HA CYS 4 -6.116 -3.902 4.670 41 1HB CYS 4 2HB CYS 4 -5.428 -5.099 7.271 42 2HB CYS 4 1HB CYS 4 -5.284 -3.342 7.246 43 H PHE 5 H PHE 5 -5.060 -2.064 4.021 44 HA PHE 5 HA PHE 5 -2.089 -2.025 4.184 45 1HB PHE 5 2HB PHE 5 -4.024 -0.236 2.681 46 2HB PHE 5 1HB PHE 5 -2.295 -0.411 2.382 47 HD1 PHE 5 1HD PHE 5 -1.421 -2.254 1.120 48 HD2 PHE 5 2HD PHE 5 -5.571 -2.149 2.223 49 HE1 PHE 5 1HE PHE 5 -1.875 -4.154 -0.407 50 HE2 PHE 5 2HE PHE 5 -6.025 -4.049 0.696 51 HZ PHE 5 HZ PHE 5 -4.177 -5.051 -0.619 52 H ARG 6 H ARG 6 -4.871 0.152 4.795 53 HA ARG 6 HA ARG 6 -5.075 1.979 6.281 54 1HB ARG 6 2HB ARG 6 -4.108 -0.114 7.635 55 2HB ARG 6 1HB ARG 6 -2.703 0.944 7.782 56 1HG ARG 6 2HG ARG 6 -3.979 2.651 8.858 57 2HG ARG 6 1HG ARG 6 -5.505 1.872 8.439 58 1HD ARG 6 2HD ARG 6 -5.376 0.993 10.550 59 2HD ARG 6 1HD ARG 6 -4.204 -0.128 9.831 60 HE ARG 6 HE ARG 6 -2.889 2.335 10.486 61 1HH1 ARG 6 1HH1 ARG 6 -4.594 1.650 12.945 62 2HH1 ARG 6 2HH1 ARG 6 -3.457 0.741 13.883 63 1HH2 ARG 6 1HH2 ARG 6 -1.272 0.240 11.238 64 2HH2 ARG 6 2HH2 ARG 6 -1.577 -0.057 12.917 65 H VAL 7 H VAL 7 -4.415 3.821 5.176 66 HA VAL 7 HA VAL 7 -1.630 4.729 5.603 67 HB VAL 7 HB VAL 7 -2.903 4.102 2.931 68 1HG1 VAL 7 1HG1 VAL 7 -1.178 6.325 3.616 69 2HG1 VAL 7 2HG1 VAL 7 -1.907 5.926 2.060 70 3HG1 VAL 7 3HG1 VAL 7 -0.352 5.226 2.512 71 1HG2 VAL 7 1HG2 VAL 7 -1.641 2.277 3.860 72 2HG2 VAL 7 2HG2 VAL 7 -0.323 3.349 4.331 73 3HG2 VAL 7 3HG2 VAL 7 -0.623 3.016 2.625 74 H CYS 8 H CYS 8 -2.015 6.747 6.439 75 HA CYS 8 HA CYS 8 -4.414 8.278 5.656 76 1HB CYS 8 2HB CYS 8 -2.211 8.453 7.683 77 2HB CYS 8 1HB CYS 8 -3.128 9.913 7.316 78 H TYR 9 H TYR 9 -4.386 9.674 3.955 79 HA TYR 9 HA TYR 9 -1.768 10.573 2.853 80 1HB TYR 9 2HB TYR 9 -4.195 9.634 1.799 81 2HB TYR 9 1HB TYR 9 -4.179 11.357 1.420 82 HD1 TYR 9 1HD TYR 9 -2.033 8.292 1.275 83 HD2 TYR 9 2HD TYR 9 -2.904 12.159 -0.383 84 HE1 TYR 9 1HE TYR 9 -0.403 7.878 -0.547 85 HE2 TYR 9 2HE TYR 9 -1.274 11.744 -2.205 86 HH TYR 9 HH TYR 9 1.050 9.511 -2.118 87 H ARG 10 H ARG 10 -2.532 11.819 5.295 88 HA ARG 10 HA ARG 10 -2.771 13.971 6.216 89 1HB ARG 10 2HB ARG 10 -2.293 14.748 3.321 90 2HB ARG 10 1HB ARG 10 -2.031 15.776 4.730 91 1HG ARG 10 2HG ARG 10 -0.413 13.990 5.570 92 2HG ARG 10 1HG ARG 10 -0.521 13.270 3.963 93 1HD ARG 10 2HD ARG 10 -0.038 15.848 3.266 94 2HD ARG 10 1HD ARG 10 0.831 15.774 4.814 95 HE ARG 10 HE ARG 10 2.011 13.749 3.917 96 1HH1 ARG 10 1HH1 ARG 10 1.235 16.411 1.998 97 2HH1 ARG 10 2HH1 ARG 10 1.728 15.689 0.502 98 1HH2 ARG 10 1HH2 ARG 10 2.263 12.555 1.885 99 2HH2 ARG 10 2HH2 ARG 10 2.310 13.507 0.438 100 H GLY 11 H GLY 11 -5.195 12.675 5.598 101 1HA GLY 11 2HA GLY 11 -7.188 14.486 5.854 102 2HA GLY 11 1HA GLY 11 -6.884 14.583 4.118 103 H PHE 12 H PHE 12 -6.285 11.866 3.615 104 HA PHE 12 HA PHE 12 -8.864 10.511 4.339 105 1HB PHE 12 2HB PHE 12 -7.781 11.389 1.807 106 2HB PHE 12 1HB PHE 12 -7.972 9.635 1.799 107 HD1 PHE 12 1HD PHE 12 -9.601 12.359 0.708 108 HD2 PHE 12 2HD PHE 12 -10.278 9.109 3.434 109 HE1 PHE 12 1HE PHE 12 -12.050 12.624 0.417 110 HE2 PHE 12 2HE PHE 12 -12.727 9.375 3.144 111 HZ PHE 12 HZ PHE 12 -13.613 11.132 1.636 112 H CYS 13 H CYS 13 -8.495 8.557 5.308 113 HA CYS 13 HA CYS 13 -5.819 7.266 4.915 114 1HB CYS 13 2HB CYS 13 -7.082 8.115 7.189 115 2HB CYS 13 1HB CYS 13 -7.597 6.428 7.128 116 H TYR 14 H TYR 14 -5.777 5.242 4.011 117 HA TYR 14 HA TYR 14 -8.264 4.078 2.984 118 1HB TYR 14 2HB TYR 14 -5.438 4.013 2.488 119 2HB TYR 14 1HB TYR 14 -6.005 2.356 2.695 120 HD1 TYR 14 1HD TYR 14 -7.303 1.283 1.021 121 HD2 TYR 14 2HD TYR 14 -6.645 5.524 0.838 122 HE1 TYR 14 1HE TYR 14 -8.298 1.340 -1.250 123 HE2 TYR 14 2HE TYR 14 -7.642 5.581 -1.432 124 HH TYR 14 HH TYR 14 -7.928 3.839 -3.356 125 H ARG 15 H ARG 15 -8.708 1.699 3.378 126 HA ARG 15 HA ARG 15 -7.623 0.331 5.662 127 1HB ARG 15 2HB ARG 15 -9.616 0.672 7.137 128 2HB ARG 15 1HB ARG 15 -8.705 2.151 6.846 129 1HG ARG 15 2HG ARG 15 -11.062 1.437 5.104 130 2HG ARG 15 1HG ARG 15 -11.295 2.244 6.650 131 1HD ARG 15 2HD ARG 15 -9.467 3.913 5.789 132 2HD ARG 15 1HD ARG 15 -9.902 3.277 4.190 133 HE ARG 15 HE ARG 15 -11.876 4.501 6.081 134 1HH1 ARG 15 1HH1 ARG 15 -12.131 2.626 3.438 135 2HH1 ARG 15 2HH1 ARG 15 -12.832 3.809 2.385 136 1HH2 ARG 15 1HH2 ARG 15 -12.194 6.470 4.515 137 2HH2 ARG 15 2HH2 ARG 15 -12.868 5.986 2.994 138 H LYS 16 H LYS 16 -7.771 -1.207 3.777 139 HA LYS 16 HA LYS 16 -10.482 -2.489 3.677 140 1HB LYS 16 2HB LYS 16 -8.976 -1.206 1.626 141 2HB LYS 16 1HB LYS 16 -8.961 -2.936 1.280 142 1HG LYS 16 2HG LYS 16 -11.572 -1.814 2.132 143 2HG LYS 16 1HG LYS 16 -10.993 -1.299 0.547 144 1HD LYS 16 2HD LYS 16 -11.249 -3.370 -0.364 145 2HD LYS 16 1HD LYS 16 -10.689 -4.186 1.097 146 1HE LYS 16 2HE LYS 16 -12.845 -3.952 2.155 147 2HE LYS 16 1HE LYS 16 -13.420 -2.879 0.864 148 1HZ LYS 16 1HZ LYS 16 -12.781 -4.784 -0.685 149 2HZ LYS 16 2HZ LYS 16 -14.198 -4.971 0.235 150 3HZ LYS 16 3HZ LYS 16 -12.767 -5.759 0.704 151 H CYS 17 H CYS 17 -10.212 -4.413 4.748 152 HA CYS 17 HA CYS 17 -7.608 -5.792 4.779 153 1HB CYS 17 2HB CYS 17 -10.237 -5.914 6.153 154 2HB CYS 17 1HB CYS 17 -9.388 -7.452 6.007 155 H ARG 18 H ARG 18 -7.103 -7.590 3.542 156 HA ARG 18 HA ARG 18 -9.065 -9.343 2.349 157 1HB ARG 18 2HB ARG 18 -9.397 -7.211 1.069 158 2HB ARG 18 1HB ARG 18 -7.721 -7.318 0.531 159 1HG ARG 18 2HG ARG 18 -8.129 -9.310 -0.700 160 2HG ARG 18 1HG ARG 18 -9.678 -9.577 0.098 161 1HD ARG 18 2HD ARG 18 -10.491 -8.622 -1.841 162 2HD ARG 18 1HD ARG 18 -10.118 -7.113 -0.983 163 HE ARG 18 HE ARG 18 -7.830 -7.254 -2.096 164 1HH1 ARG 18 1HH1 ARG 18 -9.317 -9.946 -3.207 165 2HH1 ARG 18 2HH1 ARG 18 -9.276 -9.539 -4.890 166 1HH2 ARG 18 1HH2 ARG 18 -8.316 -6.252 -4.343 167 2HH2 ARG 18 2HH2 ARG 18 -8.709 -7.447 -5.534 168 1HN NH2 19 1H ARG 18 -7.571 -11.031 3.006 169 2HN NH2 19 2H ARG 18 -6.049 -11.237 2.284 Start of MODEL 2 1 1H ARG 1 1HT ARG 1 5.079 7.955 3.116 2 2H ARG 1 2HT ARG 1 3.434 7.586 3.325 3 3H ARG 1 3HT ARG 1 3.936 9.204 3.208 4 HA ARG 1 HA ARG 1 2.977 8.596 1.112 5 1HB ARG 1 2HB ARG 1 5.229 9.891 1.481 6 2HB ARG 1 1HB ARG 1 5.962 8.462 0.755 7 1HG ARG 1 2HG ARG 1 3.773 9.046 -0.892 8 2HG ARG 1 1HG ARG 1 4.489 10.616 -0.525 9 1HD ARG 1 2HD ARG 1 6.327 8.363 -1.267 10 2HD ARG 1 1HD ARG 1 5.422 9.185 -2.554 11 HE ARG 1 HE ARG 1 6.367 11.299 -1.106 12 1HH1 ARG 1 1HH2 ARG 1 7.541 10.023 -3.734 13 2HH1 ARG 1 2HH2 ARG 1 9.224 10.036 -3.326 14 1HH2 ARG 1 1HH1 ARG 1 8.675 10.634 0.045 15 2HH2 ARG 1 2HH1 ARG 1 9.866 10.381 -1.186 16 H ARG 2 H ARG 2 2.092 6.491 0.882 17 HA ARG 2 HA ARG 2 3.557 4.605 -0.715 18 1HB ARG 2 2HB ARG 2 3.962 2.877 0.941 19 2HB ARG 2 1HB ARG 2 4.704 4.372 1.510 20 1HG ARG 2 2HG ARG 2 3.114 4.689 3.176 21 2HG ARG 2 1HG ARG 2 1.879 3.769 2.317 22 1HD ARG 2 2HD ARG 2 2.661 1.734 3.090 23 2HD ARG 2 1HD ARG 2 4.339 2.304 3.197 24 HE ARG 2 HE ARG 2 2.373 3.543 5.039 25 1HH1 ARG 2 1HH1 ARG 2 5.532 3.281 4.986 26 2HH1 ARG 2 2HH1 ARG 2 5.748 2.317 6.409 27 1HH2 ARG 2 1HH2 ARG 2 2.396 1.466 6.660 28 2HH2 ARG 2 2HH2 ARG 2 3.971 1.291 7.357 29 H TRP 3 H TRP 3 2.319 2.555 -0.968 30 HA TRP 3 HA TRP 3 -0.612 2.988 -0.477 31 1HB TRP 3 2HB TRP 3 -0.710 1.531 -2.646 32 2HB TRP 3 1HB TRP 3 -0.232 3.222 -2.800 33 HD1 TRP 3 HD TRP 3 1.035 -0.290 -3.252 34 HE1 TRP 3 1HE TRP 3 3.451 -0.230 -4.153 35 HE3 TRP 3 3HE TRP 3 2.050 4.685 -2.720 36 HZ2 TRP 3 2HZ TRP 3 5.539 1.680 -4.585 37 HZ3 TRP 3 3HZ TRP 3 4.256 5.598 -3.384 38 HH2 TRP 3 HH TRP 3 6.000 4.102 -4.317 39 H CYS 4 H CYS 4 -0.589 1.690 1.474 40 HA CYS 4 HA CYS 4 -0.963 -1.138 1.070 41 1HB CYS 4 2HB CYS 4 1.587 -0.663 0.844 42 2HB CYS 4 1HB CYS 4 1.547 -0.451 2.595 43 H PHE 5 H PHE 5 -1.997 -2.003 2.856 44 HA PHE 5 HA PHE 5 -3.247 -1.884 4.873 45 1HB PHE 5 2HB PHE 5 -0.519 -0.855 5.723 46 2HB PHE 5 1HB PHE 5 -1.712 -1.614 6.779 47 HD1 PHE 5 1HD PHE 5 1.264 -2.290 5.291 48 HD2 PHE 5 2HD PHE 5 -2.721 -3.886 5.430 49 HE1 PHE 5 1HE PHE 5 2.139 -4.528 4.675 50 HE2 PHE 5 2HE PHE 5 -1.847 -6.123 4.815 51 HZ PHE 5 HZ PHE 5 0.583 -6.445 4.437 52 H ARG 6 H ARG 6 -3.198 -0.178 7.016 53 HA ARG 6 HA ARG 6 -4.744 2.031 6.311 54 1HB ARG 6 2HB ARG 6 -2.847 1.420 8.573 55 2HB ARG 6 1HB ARG 6 -3.728 2.947 8.539 56 1HG ARG 6 2HG ARG 6 -5.857 1.789 8.484 57 2HG ARG 6 1HG ARG 6 -5.050 0.230 8.311 58 1HD ARG 6 2HD ARG 6 -5.183 0.107 10.585 59 2HD ARG 6 1HD ARG 6 -3.873 1.304 10.597 60 HE ARG 6 HE ARG 6 -6.563 2.435 10.246 61 1HH1 ARG 6 1HH2 ARG 6 -5.990 0.879 12.923 62 2HH1 ARG 6 2HH2 ARG 6 -5.623 2.222 13.955 63 1HH2 ARG 6 1HH1 ARG 6 -5.241 4.468 11.340 64 2HH2 ARG 6 2HH1 ARG 6 -5.199 4.254 13.058 65 H VAL 7 H VAL 7 -4.255 3.786 5.057 66 HA VAL 7 HA VAL 7 -1.488 4.919 5.214 67 HB VAL 7 HB VAL 7 -3.167 4.210 2.795 68 1HG1 VAL 7 1HG1 VAL 7 -2.288 6.383 2.309 69 2HG1 VAL 7 2HG1 VAL 7 -1.212 5.233 1.515 70 3HG1 VAL 7 3HG1 VAL 7 -0.730 5.988 3.035 71 1HG2 VAL 7 1HG2 VAL 7 -0.843 3.088 4.175 72 2HG2 VAL 7 2HG2 VAL 7 -0.533 3.375 2.462 73 3HG2 VAL 7 3HG2 VAL 7 -1.882 2.352 2.954 74 H CYS 8 H CYS 8 -2.050 6.814 6.317 75 HA CYS 8 HA CYS 8 -4.451 8.345 5.539 76 1HB CYS 8 2HB CYS 8 -2.269 8.547 7.616 77 2HB CYS 8 1HB CYS 8 -3.409 9.870 7.374 78 H TYR 9 H TYR 9 -4.259 9.555 3.690 79 HA TYR 9 HA TYR 9 -1.644 10.668 2.879 80 1HB TYR 9 2HB TYR 9 -4.134 9.866 1.686 81 2HB TYR 9 1HB TYR 9 -3.803 11.540 1.238 82 HD1 TYR 9 1HD TYR 9 -2.438 11.929 -0.608 83 HD2 TYR 9 2HD TYR 9 -1.991 8.270 1.597 84 HE1 TYR 9 1HE TYR 9 -0.728 11.159 -2.231 85 HE2 TYR 9 2HE TYR 9 -0.282 7.500 -0.026 86 HH TYR 9 HH TYR 9 1.268 9.495 -2.146 87 H ARG 10 H ARG 10 -2.449 11.819 5.297 88 HA ARG 10 HA ARG 10 -2.808 13.916 6.299 89 1HB ARG 10 2HB ARG 10 -2.059 14.599 3.446 90 2HB ARG 10 1HB ARG 10 -2.245 15.829 4.697 91 1HG ARG 10 2HG ARG 10 -0.572 14.552 6.088 92 2HG ARG 10 1HG ARG 10 -0.290 13.514 4.690 93 1HD ARG 10 2HD ARG 10 -0.156 16.256 3.830 94 2HD ARG 10 1HD ARG 10 0.919 16.030 5.225 95 HE ARG 10 HE ARG 10 0.990 14.006 3.043 96 1HH1 ARG 10 1HH2 ARG 10 2.678 15.439 5.538 97 2HH1 ARG 10 2HH2 ARG 10 4.165 15.631 4.670 98 1HH2 ARG 10 1HH1 ARG 10 2.805 14.732 1.610 99 2HH2 ARG 10 2HH1 ARG 10 4.237 15.231 2.446 100 H GLY 11 H GLY 11 -5.191 12.633 5.633 101 1HA GLY 11 2HA GLY 11 -7.211 14.414 5.840 102 2HA GLY 11 1HA GLY 11 -6.865 14.526 4.114 103 H PHE 12 H PHE 12 -6.247 11.832 3.575 104 HA PHE 12 HA PHE 12 -8.863 10.487 4.184 105 1HB PHE 12 2HB PHE 12 -7.628 11.323 1.736 106 2HB PHE 12 1HB PHE 12 -7.700 9.561 1.744 107 HD1 PHE 12 1HD PHE 12 -10.012 12.007 3.362 108 HD2 PHE 12 2HD PHE 12 -9.494 9.043 0.297 109 HE1 PHE 12 1HE PHE 12 -12.439 12.101 2.862 110 HE2 PHE 12 2HE PHE 12 -11.921 9.138 -0.204 111 HZ PHE 12 HZ PHE 12 -13.393 10.667 1.079 112 H CYS 13 H CYS 13 -8.594 8.577 5.257 113 HA CYS 13 HA CYS 13 -5.923 7.223 5.114 114 1HB CYS 13 2HB CYS 13 -8.143 7.207 7.186 115 2HB CYS 13 1HB CYS 13 -6.646 6.285 7.320 116 H TYR 14 H TYR 14 -5.871 5.198 4.203 117 HA TYR 14 HA TYR 14 -8.400 3.618 4.054 118 1HB TYR 14 2HB TYR 14 -8.086 3.316 1.657 119 2HB TYR 14 1HB TYR 14 -8.083 5.045 2.009 120 HD1 TYR 14 1HD TYR 14 -5.948 6.315 2.062 121 HD2 TYR 14 2HD TYR 14 -6.100 2.187 0.887 122 HE1 TYR 14 1HE TYR 14 -3.686 6.515 1.066 123 HE2 TYR 14 2HE TYR 14 -3.838 2.386 -0.108 124 HH TYR 14 HH TYR 14 -2.441 5.036 -0.977 125 H ARG 15 H ARG 15 -7.877 1.334 3.240 126 HA ARG 15 HA ARG 15 -5.092 0.510 3.984 127 1HB ARG 15 2HB ARG 15 -6.405 0.044 5.904 128 2HB ARG 15 1HB ARG 15 -7.783 -0.477 4.936 129 1HG ARG 15 2HG ARG 15 -5.309 -2.018 4.471 130 2HG ARG 15 1HG ARG 15 -5.986 -2.188 6.090 131 1HD ARG 15 2HD ARG 15 -7.606 -3.550 5.288 132 2HD ARG 15 1HD ARG 15 -8.122 -2.293 4.146 133 HE ARG 15 HE ARG 15 -5.990 -3.129 2.818 134 1HH1 ARG 15 1HH2 ARG 15 -6.865 -5.330 5.145 135 2HH1 ARG 15 2HH2 ARG 15 -7.202 -6.637 4.060 136 1HH2 ARG 15 1HH1 ARG 15 -6.988 -4.673 1.209 137 2HH2 ARG 15 2HH1 ARG 15 -7.272 -6.265 1.831 138 H LYS 16 H LYS 16 -4.240 -0.496 2.203 139 HA LYS 16 HA LYS 16 -5.430 -2.769 0.944 140 1HB LYS 16 2HB LYS 16 -6.390 -0.167 0.138 141 2HB LYS 16 1HB LYS 16 -5.587 -0.949 -1.223 142 1HG LYS 16 2HG LYS 16 -6.974 -3.055 -0.415 143 2HG LYS 16 1HG LYS 16 -8.013 -1.824 0.302 144 1HD LYS 16 2HD LYS 16 -7.456 -0.868 -2.272 145 2HD LYS 16 1HD LYS 16 -7.742 -2.595 -2.488 146 1HE LYS 16 2HE LYS 16 -9.699 -1.621 -0.640 147 2HE LYS 16 1HE LYS 16 -9.692 -0.550 -2.056 148 1HZ LYS 16 1HZ LYS 16 -11.040 -2.714 -2.201 149 2HZ LYS 16 2HZ LYS 16 -9.534 -3.482 -2.369 150 3HZ LYS 16 3HZ LYS 16 -10.027 -2.317 -3.502 151 H CYS 17 H CYS 17 -3.735 -3.824 -0.007 152 HA CYS 17 HA CYS 17 -1.404 -2.180 -0.948 153 1HB CYS 17 2HB CYS 17 -1.416 -3.761 1.208 154 2HB CYS 17 1HB CYS 17 -1.117 -5.005 -0.005 155 H ARG 18 H ARG 18 -0.946 -2.475 -3.095 156 HA ARG 18 HA ARG 18 -2.429 -4.400 -4.700 157 1HB ARG 18 2HB ARG 18 -0.338 -2.282 -5.087 158 2HB ARG 18 1HB ARG 18 -0.643 -3.420 -6.401 159 1HG ARG 18 2HG ARG 18 -3.185 -2.805 -5.815 160 2HG ARG 18 1HG ARG 18 -2.422 -1.312 -5.268 161 1HD ARG 18 2HD ARG 18 -2.287 -2.538 -8.042 162 2HD ARG 18 1HD ARG 18 -2.935 -0.950 -7.585 163 HE ARG 18 HE ARG 18 -0.477 -0.564 -6.723 164 1HH1 ARG 18 1HH1 ARG 18 -1.297 -0.248 -9.731 165 2HH1 ARG 18 2HH1 ARG 18 0.094 -0.950 -10.485 166 1HH2 ARG 18 1HH2 ARG 18 1.265 -2.418 -7.569 167 2HH2 ARG 18 2HH2 ARG 18 1.544 -2.180 -9.262 168 1HN NH2 19 1H ARG 18 -0.722 -5.564 -6.465 169 2HN NH2 19 2H ARG 18 0.423 -6.554 -5.697 Start of MODEL 3 1 1H ARG 1 1HT ARG 1 5.930 -7.106 8.863 2 2H ARG 1 2HT ARG 1 6.459 -5.718 9.685 3 3H ARG 1 3HT ARG 1 6.547 -5.789 7.990 4 HA ARG 1 HA ARG 1 4.184 -5.712 7.769 5 1HB ARG 1 2HB ARG 1 4.379 -7.025 10.208 6 2HB ARG 1 1HB ARG 1 3.660 -5.475 10.647 7 1HG ARG 1 2HG ARG 1 1.881 -5.779 9.020 8 2HG ARG 1 1HG ARG 1 2.636 -7.254 8.417 9 1HD ARG 1 2HD ARG 1 0.878 -7.943 9.928 10 2HD ARG 1 1HD ARG 1 2.406 -8.179 10.800 11 HE ARG 1 HE ARG 1 1.988 -6.052 11.974 12 1HH1 ARG 1 1HH2 ARG 1 -0.476 -7.827 12.377 13 2HH1 ARG 1 2HH2 ARG 1 -1.750 -6.683 12.115 14 1HH2 ARG 1 1HH1 ARG 1 0.311 -4.334 10.615 15 2HH2 ARG 1 2HH1 ARG 1 -1.305 -4.705 11.117 16 H ARG 2 H ARG 2 3.819 -3.607 7.203 17 HA ARG 2 HA ARG 2 3.699 -1.444 9.089 18 1HB ARG 2 2HB ARG 2 5.777 -0.300 8.538 19 2HB ARG 2 1HB ARG 2 6.165 -1.941 9.047 20 1HG ARG 2 2HG ARG 2 6.719 -2.626 6.895 21 2HG ARG 2 1HG ARG 2 5.702 -1.403 6.133 22 1HD ARG 2 2HD ARG 2 7.637 -0.243 5.820 23 2HD ARG 2 1HD ARG 2 7.553 0.111 7.557 24 HE ARG 2 HE ARG 2 8.965 -2.294 6.457 25 1HH1 ARG 2 1HH2 ARG 2 8.078 -1.237 9.408 26 2HH1 ARG 2 2HH2 ARG 2 9.669 -0.983 10.043 27 1HH2 ARG 2 1HH1 ARG 2 11.238 -1.317 6.969 28 2HH2 ARG 2 2HH1 ARG 2 11.458 -1.028 8.663 29 H TRP 3 H TRP 3 2.890 0.457 8.079 30 HA TRP 3 HA TRP 3 1.608 1.548 6.404 31 1HB TRP 3 2HB TRP 3 3.915 0.663 4.658 32 2HB TRP 3 1HB TRP 3 3.022 2.182 4.591 33 HD1 TRP 3 HD TRP 3 6.277 1.531 5.229 34 HE1 TRP 3 1HE TRP 3 7.295 2.800 7.229 35 HE3 TRP 3 3HE TRP 3 2.007 2.866 7.695 36 HZ2 TRP 3 2HZ TRP 3 6.416 4.195 9.564 37 HZ3 TRP 3 3HZ TRP 3 2.127 4.163 9.803 38 HH2 TRP 3 HH TRP 3 4.324 4.829 10.740 39 H CYS 4 H CYS 4 -0.097 -0.123 6.325 40 HA CYS 4 HA CYS 4 -0.461 -1.237 3.668 41 1HB CYS 4 2HB CYS 4 1.261 -2.701 5.007 42 2HB CYS 4 1HB CYS 4 -0.171 -3.294 5.847 43 H PHE 5 H PHE 5 -2.631 -1.702 3.353 44 HA PHE 5 HA PHE 5 -4.945 -1.757 3.842 45 1HB PHE 5 2HB PHE 5 -3.660 -3.016 6.280 46 2HB PHE 5 1HB PHE 5 -5.404 -3.002 6.020 47 HD1 PHE 5 1HD PHE 5 -2.585 -4.974 5.638 48 HD2 PHE 5 2HD PHE 5 -6.020 -3.652 3.422 49 HE1 PHE 5 1HE PHE 5 -2.382 -6.945 4.147 50 HE2 PHE 5 2HE PHE 5 -5.817 -5.624 1.931 51 HZ PHE 5 HZ PHE 5 -3.997 -7.270 2.293 52 H ARG 6 H ARG 6 -3.057 0.505 4.919 53 HA ARG 6 HA ARG 6 -5.116 2.144 6.081 54 1HB ARG 6 2HB ARG 6 -4.702 0.470 7.906 55 2HB ARG 6 1HB ARG 6 -3.032 1.030 7.987 56 1HG ARG 6 2HG ARG 6 -3.600 2.885 9.149 57 2HG ARG 6 1HG ARG 6 -4.967 3.226 8.087 58 1HD ARG 6 2HD ARG 6 -5.025 1.057 10.211 59 2HD ARG 6 1HD ARG 6 -5.639 2.702 10.472 60 HE ARG 6 HE ARG 6 -6.726 0.779 8.460 61 1HH1 ARG 6 1HH2 ARG 6 -6.853 3.849 7.987 62 2HH1 ARG 6 2HH2 ARG 6 -8.467 4.172 8.527 63 1HH2 ARG 6 1HH1 ARG 6 -8.819 1.125 10.143 64 2HH2 ARG 6 2HH1 ARG 6 -9.579 2.629 9.748 65 H VAL 7 H VAL 7 -4.301 3.841 4.815 66 HA VAL 7 HA VAL 7 -1.606 4.869 5.592 67 HB VAL 7 HB VAL 7 -2.707 4.506 2.786 68 1HG1 VAL 7 1HG1 VAL 7 -0.220 5.126 2.285 69 2HG1 VAL 7 2HG1 VAL 7 -0.244 5.831 3.901 70 3HG1 VAL 7 3HG1 VAL 7 -1.354 6.422 2.665 71 1HG2 VAL 7 1HG2 VAL 7 -0.348 3.128 2.923 72 2HG2 VAL 7 2HG2 VAL 7 -1.933 2.393 3.165 73 3HG2 VAL 7 3HG2 VAL 7 -0.971 2.891 4.556 74 H CYS 8 H CYS 8 -2.185 6.801 6.528 75 HA CYS 8 HA CYS 8 -4.476 8.361 5.557 76 1HB CYS 8 2HB CYS 8 -2.412 8.555 7.739 77 2HB CYS 8 1HB CYS 8 -3.419 9.952 7.367 78 H TYR 9 H TYR 9 -4.235 9.580 3.733 79 HA TYR 9 HA TYR 9 -1.567 10.582 2.935 80 1HB TYR 9 2HB TYR 9 -3.688 9.551 1.593 81 2HB TYR 9 1HB TYR 9 -4.047 11.272 1.445 82 HD1 TYR 9 1HD TYR 9 -1.603 12.645 1.135 83 HD2 TYR 9 2HD TYR 9 -2.615 8.724 -0.299 84 HE1 TYR 9 1HE TYR 9 0.114 12.851 -0.641 85 HE2 TYR 9 2HE TYR 9 -0.897 8.931 -2.075 86 HH TYR 9 HH TYR 9 1.536 11.067 -2.038 87 H ARG 10 H ARG 10 -2.543 11.786 5.332 88 HA ARG 10 HA ARG 10 -2.845 13.924 6.267 89 1HB ARG 10 2HB ARG 10 -0.949 14.271 4.632 90 2HB ARG 10 1HB ARG 10 -2.145 14.807 3.451 91 1HG ARG 10 2HG ARG 10 -1.178 16.748 4.595 92 2HG ARG 10 1HG ARG 10 -2.880 16.579 5.030 93 1HD ARG 10 2HD ARG 10 -1.450 15.005 6.900 94 2HD ARG 10 1HD ARG 10 -0.579 16.546 6.775 95 HE ARG 10 HE ARG 10 -2.850 17.654 7.095 96 1HH1 ARG 10 1HH1 ARG 10 -1.648 15.166 8.975 97 2HH1 ARG 10 2HH1 ARG 10 -3.133 14.823 9.798 98 1HH2 ARG 10 1HH2 ARG 10 -5.040 16.899 7.778 99 2HH2 ARG 10 2HH2 ARG 10 -5.053 15.805 9.120 100 H GLY 11 H GLY 11 -5.224 12.719 5.543 101 1HA GLY 11 2HA GLY 11 -7.125 14.720 5.477 102 2HA GLY 11 1HA GLY 11 -6.794 14.418 3.770 103 H PHE 12 H PHE 12 -6.473 11.725 3.623 104 HA PHE 12 HA PHE 12 -8.867 10.509 4.936 105 1HB PHE 12 2HB PHE 12 -8.719 11.463 2.294 106 2HB PHE 12 1HB PHE 12 -8.562 9.712 2.158 107 HD1 PHE 12 1HD PHE 12 -10.746 12.486 3.180 108 HD2 PHE 12 2HD PHE 12 -10.345 8.216 2.936 109 HE1 PHE 12 1HE PHE 12 -13.180 12.234 3.584 110 HE2 PHE 12 2HE PHE 12 -12.779 7.965 3.340 111 HZ PHE 12 HZ PHE 12 -14.196 9.974 3.665 112 H CYS 13 H CYS 13 -8.451 8.416 5.590 113 HA CYS 13 HA CYS 13 -5.810 7.243 4.870 114 1HB CYS 13 2HB CYS 13 -7.305 7.543 7.219 115 2HB CYS 13 1HB CYS 13 -7.444 5.830 6.827 116 H TYR 14 H TYR 14 -5.661 5.384 3.663 117 HA TYR 14 HA TYR 14 -8.212 3.937 3.023 118 1HB TYR 14 2HB TYR 14 -7.190 3.686 0.719 119 2HB TYR 14 1HB TYR 14 -7.598 5.345 1.155 120 HD1 TYR 14 1HD TYR 14 -4.896 2.979 0.465 121 HD2 TYR 14 2HD TYR 14 -5.827 6.946 1.825 122 HE1 TYR 14 1HE TYR 14 -2.535 3.654 0.113 123 HE2 TYR 14 2HE TYR 14 -3.466 7.620 1.474 124 HH TYR 14 HH TYR 14 -1.060 5.301 0.221 125 H ARG 15 H ARG 15 -6.996 1.944 1.432 126 HA ARG 15 HA ARG 15 -5.150 0.602 3.381 127 1HB ARG 15 2HB ARG 15 -7.634 -0.307 1.939 128 2HB ARG 15 1HB ARG 15 -6.432 -1.489 2.458 129 1HG ARG 15 2HG ARG 15 -7.268 -1.410 4.543 130 2HG ARG 15 1HG ARG 15 -6.861 0.304 4.632 131 1HD ARG 15 2HD ARG 15 -9.272 0.008 5.028 132 2HD ARG 15 1HD ARG 15 -9.032 0.823 3.469 133 HE ARG 15 HE ARG 15 -9.212 -2.144 3.471 134 1HH1 ARG 15 1HH2 ARG 15 -11.175 0.607 3.482 135 2HH1 ARG 15 2HH2 ARG 15 -12.082 0.169 2.073 136 1HH2 ARG 15 1HH1 ARG 15 -10.099 -2.577 1.327 137 2HH2 ARG 15 2HH1 ARG 15 -11.473 -1.633 0.853 138 H LYS 16 H LYS 16 -3.205 0.324 2.378 139 HA LYS 16 HA LYS 16 -2.992 -1.034 -0.183 140 1HB LYS 16 2HB LYS 16 -3.311 1.820 -0.103 141 2HB LYS 16 1HB LYS 16 -1.684 1.451 -0.676 142 1HG LYS 16 2HG LYS 16 -3.257 -0.403 -2.011 143 2HG LYS 16 1HG LYS 16 -4.260 1.048 -2.009 144 1HD LYS 16 2HD LYS 16 -2.987 1.929 -3.638 145 2HD LYS 16 1HD LYS 16 -1.579 1.845 -2.579 146 1HE LYS 16 2HE LYS 16 -2.405 -0.735 -3.800 147 2HE LYS 16 1HE LYS 16 -1.729 0.470 -4.914 148 1HZ LYS 16 1HZ LYS 16 -0.490 -0.142 -2.294 149 2HZ LYS 16 2HZ LYS 16 0.190 0.701 -3.602 150 3HZ LYS 16 3HZ LYS 16 -0.062 -0.976 -3.706 151 H CYS 17 H CYS 17 -1.013 -2.040 -0.214 152 HA CYS 17 HA CYS 17 0.924 -1.404 1.929 153 1HB CYS 17 2HB CYS 17 0.000 -3.689 0.565 154 2HB CYS 17 1HB CYS 17 1.677 -3.493 0.059 155 H ARG 18 H ARG 18 2.201 0.358 1.368 156 HA ARG 18 HA ARG 18 3.698 0.157 -1.220 157 1HB ARG 18 2HB ARG 18 1.899 1.770 -1.484 158 2HB ARG 18 1HB ARG 18 2.328 2.555 0.036 159 1HG ARG 18 2HG ARG 18 4.686 2.465 -1.553 160 2HG ARG 18 1HG ARG 18 3.383 3.057 -2.585 161 1HD ARG 18 2HD ARG 18 3.436 4.210 0.149 162 2HD ARG 18 1HD ARG 18 4.784 4.677 -0.907 163 HE ARG 18 HE ARG 18 2.593 4.901 -2.565 164 1HH1 ARG 18 1HH2 ARG 18 4.209 6.793 -0.372 165 2HH1 ARG 18 2HH2 ARG 18 2.921 7.917 -0.096 166 1HH2 ARG 18 1HH1 ARG 18 0.561 6.042 -1.810 167 2HH2 ARG 18 2HH1 ARG 18 0.855 7.492 -0.910 168 1HN NH2 19 1H ARG 18 5.798 -0.273 -0.401 169 2HN NH2 19 2H ARG 18 6.560 0.643 0.808 Start of MODEL 4 1 1H ARG 1 1HT ARG 1 -13.385 -4.776 -3.366 2 2H ARG 1 2HT ARG 1 -12.510 -5.972 -4.196 3 3H ARG 1 3HT ARG 1 -12.492 -4.366 -4.747 4 HA ARG 1 HA ARG 1 -10.479 -4.428 -3.662 5 1HB ARG 1 2HB ARG 1 -12.812 -3.411 -2.182 6 2HB ARG 1 1HB ARG 1 -11.391 -3.666 -1.169 7 1HG ARG 1 2HG ARG 1 -11.452 -1.379 -2.156 8 2HG ARG 1 1HG ARG 1 -10.032 -2.293 -2.664 9 1HD ARG 1 2HD ARG 1 -10.790 -2.519 -4.847 10 2HD ARG 1 1HD ARG 1 -12.498 -2.456 -4.366 11 HE ARG 1 HE ARG 1 -10.866 -0.006 -3.966 12 1HH1 ARG 1 1HH1 ARG 1 -13.910 -0.198 -3.865 13 2HH1 ARG 1 2HH1 ARG 1 -14.339 0.514 -5.385 14 1HH2 ARG 1 1HH2 ARG 1 -11.146 0.245 -6.712 15 2HH2 ARG 1 2HH2 ARG 1 -12.773 0.765 -6.997 16 H ARG 2 H ARG 2 -9.128 -5.312 -1.914 17 HA ARG 2 HA ARG 2 -10.276 -7.577 -0.362 18 1HB ARG 2 2HB ARG 2 -8.163 -7.694 -2.518 19 2HB ARG 2 1HB ARG 2 -8.251 -8.926 -1.260 20 1HG ARG 2 2HG ARG 2 -10.864 -8.805 -2.011 21 2HG ARG 2 1HG ARG 2 -10.071 -8.426 -3.541 22 1HD ARG 2 2HD ARG 2 -9.397 -10.577 -3.807 23 2HD ARG 2 1HD ARG 2 -8.751 -10.639 -2.155 24 HE ARG 2 HE ARG 2 -11.533 -11.299 -2.944 25 1HH1 ARG 2 1HH2 ARG 2 -9.727 -10.047 -0.359 26 2HH1 ARG 2 2HH2 ARG 2 -10.356 -11.147 0.822 27 1HH2 ARG 2 1HH1 ARG 2 -12.110 -13.043 -1.492 28 2HH2 ARG 2 2HH1 ARG 2 -11.706 -12.844 0.181 29 H TRP 3 H TRP 3 -8.856 -8.241 1.381 30 HA TRP 3 HA TRP 3 -7.399 -7.768 3.181 31 1HB TRP 3 2HB TRP 3 -5.714 -6.573 0.967 32 2HB TRP 3 1HB TRP 3 -5.147 -7.350 2.448 33 HD1 TRP 3 HD TRP 3 -5.915 -10.018 2.707 34 HE1 TRP 3 1HE TRP 3 -6.021 -11.836 0.883 35 HE3 TRP 3 3HE TRP 3 -5.993 -7.075 -1.464 36 HZ2 TRP 3 2HZ TRP 3 -6.135 -12.011 -1.957 37 HZ3 TRP 3 3HZ TRP 3 -6.098 -8.098 -3.721 38 HH2 TRP 3 HH TRP 3 -6.165 -10.564 -3.973 39 H CYS 4 H CYS 4 -7.852 -6.191 4.639 40 HA CYS 4 HA CYS 4 -8.546 -3.472 3.875 41 1HB CYS 4 2HB CYS 4 -9.193 -5.010 5.936 42 2HB CYS 4 1HB CYS 4 -7.750 -4.292 6.655 43 H PHE 5 H PHE 5 -7.253 -1.657 3.896 44 HA PHE 5 HA PHE 5 -4.373 -2.042 4.655 45 1HB PHE 5 2HB PHE 5 -5.610 -0.269 2.524 46 2HB PHE 5 1HB PHE 5 -3.885 -0.506 2.804 47 HD1 PHE 5 1HD PHE 5 -3.176 -3.107 2.911 48 HD2 PHE 5 2HD PHE 5 -6.586 -1.530 0.829 49 HE1 PHE 5 1HE PHE 5 -3.212 -5.110 1.450 50 HE2 PHE 5 2HE PHE 5 -6.622 -3.534 -0.631 51 HZ PHE 5 HZ PHE 5 -4.934 -5.324 -0.322 52 H ARG 6 H ARG 6 -3.339 0.255 5.028 53 HA ARG 6 HA ARG 6 -5.216 2.208 6.235 54 1HB ARG 6 2HB ARG 6 -4.838 0.586 8.008 55 2HB ARG 6 1HB ARG 6 -3.095 0.646 7.741 56 1HG ARG 6 2HG ARG 6 -3.542 3.267 8.151 57 2HG ARG 6 1HG ARG 6 -4.870 2.607 9.107 58 1HD ARG 6 2HD ARG 6 -2.564 1.031 9.690 59 2HD ARG 6 1HD ARG 6 -2.093 2.738 9.814 60 HE ARG 6 HE ARG 6 -4.036 1.381 11.524 61 1HH1 ARG 6 1HH2 ARG 6 -2.062 3.785 11.964 62 2HH1 ARG 6 2HH2 ARG 6 -3.206 5.024 12.359 63 1HH2 ARG 6 1HH1 ARG 6 -5.946 3.222 11.232 64 2HH2 ARG 6 2HH1 ARG 6 -5.405 4.705 11.944 65 H VAL 7 H VAL 7 -4.399 3.785 4.780 66 HA VAL 7 HA VAL 7 -1.581 4.642 5.312 67 HB VAL 7 HB VAL 7 -2.991 4.264 2.651 68 1HG1 VAL 7 1HG1 VAL 7 -0.128 5.080 2.823 69 2HG1 VAL 7 2HG1 VAL 7 -1.338 6.327 3.130 70 3HG1 VAL 7 3HG1 VAL 7 -1.334 5.460 1.593 71 1HG2 VAL 7 1HG2 VAL 7 -1.904 2.290 2.574 72 2HG2 VAL 7 2HG2 VAL 7 -1.403 2.548 4.245 73 3HG2 VAL 7 3HG2 VAL 7 -0.368 3.082 2.921 74 H CYS 8 H CYS 8 -2.101 6.541 6.419 75 HA CYS 8 HA CYS 8 -4.319 8.262 5.640 76 1HB CYS 8 2HB CYS 8 -2.040 8.311 7.597 77 2HB CYS 8 1HB CYS 8 -2.958 9.789 7.313 78 H TYR 9 H TYR 9 -4.269 9.771 4.041 79 HA TYR 9 HA TYR 9 -1.620 10.569 2.905 80 1HB TYR 9 2HB TYR 9 -3.407 9.442 1.518 81 2HB TYR 9 1HB TYR 9 -4.423 10.859 1.783 82 HD1 TYR 9 1HD TYR 9 -0.785 10.352 0.993 83 HD2 TYR 9 2HD TYR 9 -4.490 12.233 -0.090 84 HE1 TYR 9 1HE TYR 9 0.355 11.519 -0.874 85 HE2 TYR 9 2HE TYR 9 -3.351 13.402 -1.958 86 HH TYR 9 HH TYR 9 -0.872 14.131 -2.427 87 H ARG 10 H ARG 10 -2.724 11.776 5.369 88 HA ARG 10 HA ARG 10 -2.866 13.946 6.272 89 1HB ARG 10 2HB ARG 10 -1.098 14.181 4.381 90 2HB ARG 10 1HB ARG 10 -2.396 14.947 3.463 91 1HG ARG 10 2HG ARG 10 -0.975 16.583 4.733 92 2HG ARG 10 1HG ARG 10 -2.682 16.644 5.176 93 1HD ARG 10 2HD ARG 10 -1.057 14.728 6.752 94 2HD ARG 10 1HD ARG 10 -0.681 16.443 7.015 95 HE ARG 10 HE ARG 10 -3.158 15.129 7.772 96 1HH1 ARG 10 1HH2 ARG 10 -1.497 17.845 8.387 97 2HH1 ARG 10 2HH2 ARG 10 -2.819 18.958 8.272 98 1HH2 ARG 10 1HH1 ARG 10 -4.987 16.646 6.866 99 2HH2 ARG 10 2HH1 ARG 10 -4.796 18.279 7.411 100 H GLY 11 H GLY 11 -5.271 12.681 5.573 101 1HA GLY 11 2HA GLY 11 -7.232 14.573 5.708 102 2HA GLY 11 1HA GLY 11 -6.899 14.527 3.975 103 H PHE 12 H PHE 12 -6.457 11.865 3.497 104 HA PHE 12 HA PHE 12 -8.968 10.527 4.458 105 1HB PHE 12 2HB PHE 12 -7.968 11.241 1.778 106 2HB PHE 12 1HB PHE 12 -8.521 9.572 1.912 107 HD1 PHE 12 1HD PHE 12 -9.589 12.964 3.132 108 HD2 PHE 12 2HD PHE 12 -10.764 9.196 1.437 109 HE1 PHE 12 1HE PHE 12 -11.945 13.735 3.051 110 HE2 PHE 12 2HE PHE 12 -13.118 9.967 1.356 111 HZ PHE 12 HZ PHE 12 -13.709 12.237 2.163 112 H CYS 13 H CYS 13 -8.404 8.685 5.545 113 HA CYS 13 HA CYS 13 -5.807 7.362 4.907 114 1HB CYS 13 2HB CYS 13 -6.912 8.158 7.251 115 2HB CYS 13 1HB CYS 13 -7.524 6.505 7.178 116 H TYR 14 H TYR 14 -5.788 5.373 3.930 117 HA TYR 14 HA TYR 14 -8.087 4.238 2.705 118 1HB TYR 14 2HB TYR 14 -5.270 3.792 2.941 119 2HB TYR 14 1HB TYR 14 -6.088 2.251 3.200 120 HD1 TYR 14 1HD TYR 14 -8.268 2.008 1.540 121 HD2 TYR 14 2HD TYR 14 -4.678 4.225 0.735 122 HE1 TYR 14 1HE TYR 14 -8.699 1.821 -0.895 123 HE2 TYR 14 2HE TYR 14 -5.110 4.039 -1.700 124 HH TYR 14 HH TYR 14 -6.328 2.698 -3.252 125 H ARG 15 H ARG 15 -9.792 3.310 3.765 126 HA ARG 15 HA ARG 15 -9.210 1.448 6.029 127 1HB ARG 15 2HB ARG 15 -10.388 4.066 6.139 128 2HB ARG 15 1HB ARG 15 -11.617 2.877 6.569 129 1HG ARG 15 2HG ARG 15 -10.689 2.793 8.621 130 2HG ARG 15 1HG ARG 15 -9.296 2.007 7.877 131 1HD ARG 15 2HD ARG 15 -8.159 4.112 7.580 132 2HD ARG 15 1HD ARG 15 -9.614 5.022 8.030 133 HE ARG 15 HE ARG 15 -7.979 3.375 9.903 134 1HH1 ARG 15 1HH1 ARG 15 -9.082 6.419 9.619 135 2HH1 ARG 15 2HH1 ARG 15 -9.990 6.473 11.092 136 1HH2 ARG 15 1HH2 ARG 15 -9.789 3.057 11.650 137 2HH2 ARG 15 2HH2 ARG 15 -10.390 4.570 12.243 138 H LYS 16 H LYS 16 -9.668 -0.034 4.086 139 HA LYS 16 HA LYS 16 -12.604 -0.580 3.972 140 1HB LYS 16 2HB LYS 16 -10.650 -0.068 1.734 141 2HB LYS 16 1HB LYS 16 -12.067 -1.082 1.456 142 1HG LYS 16 2HG LYS 16 -13.014 0.950 0.950 143 2HG LYS 16 1HG LYS 16 -13.271 0.977 2.695 144 1HD LYS 16 2HD LYS 16 -11.815 2.681 2.987 145 2HD LYS 16 1HD LYS 16 -10.610 1.932 1.938 146 1HE LYS 16 2HE LYS 16 -11.133 3.745 0.599 147 2HE LYS 16 1HE LYS 16 -12.441 2.667 0.072 148 1HZ LYS 16 1HZ LYS 16 -13.511 4.626 0.758 149 2HZ LYS 16 2HZ LYS 16 -12.538 4.785 2.141 150 3HZ LYS 16 3HZ LYS 16 -13.707 3.555 2.058 151 H CYS 17 H CYS 17 -12.503 -2.510 5.108 152 HA CYS 17 HA CYS 17 -10.379 -4.481 4.537 153 1HB CYS 17 2HB CYS 17 -12.816 -4.736 6.318 154 2HB CYS 17 1HB CYS 17 -11.283 -5.595 6.462 155 H ARG 18 H ARG 18 -10.670 -6.270 3.238 156 HA ARG 18 HA ARG 18 -13.384 -7.236 2.584 157 1HB ARG 18 2HB ARG 18 -11.542 -5.758 0.715 158 2HB ARG 18 1HB ARG 18 -12.667 -6.957 0.077 159 1HG ARG 18 2HG ARG 18 -14.330 -5.571 1.714 160 2HG ARG 18 1HG ARG 18 -13.215 -4.288 1.244 161 1HD ARG 18 2HD ARG 18 -13.572 -5.162 -1.185 162 2HD ARG 18 1HD ARG 18 -15.014 -5.953 -0.517 163 HE ARG 18 HE ARG 18 -15.207 -3.406 0.497 164 1HH1 ARG 18 1HH1 ARG 18 -15.753 -5.006 -2.413 165 2HH1 ARG 18 2HH1 ARG 18 -16.041 -3.575 -3.345 166 1HH2 ARG 18 1HH2 ARG 18 -15.113 -1.411 -0.800 167 2HH2 ARG 18 2HH2 ARG 18 -15.679 -1.541 -2.432 168 1HN NH2 19 1H ARG 18 -13.293 -9.441 1.786 169 2HN NH2 19 2H ARG 18 -11.841 -10.313 1.673 Start of MODEL 5 1 1H ARG 1 1HT ARG 1 2.462 8.163 -1.844 2 2H ARG 1 2HT ARG 1 2.749 8.992 -3.298 3 3H ARG 1 3HT ARG 1 4.052 8.390 -2.388 4 HA ARG 1 HA ARG 1 2.112 6.896 -4.045 5 1HB ARG 1 2HB ARG 1 5.043 7.452 -3.826 6 2HB ARG 1 1HB ARG 1 4.552 5.897 -4.496 7 1HG ARG 1 2HG ARG 1 2.900 7.390 -5.925 8 2HG ARG 1 1HG ARG 1 4.076 8.656 -5.568 9 1HD ARG 1 2HD ARG 1 5.813 6.771 -6.314 10 2HD ARG 1 1HD ARG 1 4.406 6.183 -7.222 11 HE ARG 1 HE ARG 1 5.878 8.594 -7.821 12 1HH1 ARG 1 1HH1 ARG 1 3.808 6.791 -9.393 13 2HH1 ARG 1 2HH1 ARG 1 2.664 8.011 -9.838 14 1HH2 ARG 1 1HH2 ARG 1 3.934 10.376 -7.642 15 2HH2 ARG 1 2HH2 ARG 1 2.735 10.042 -8.847 16 H ARG 2 H ARG 2 1.062 5.852 -2.166 17 HA ARG 2 HA ARG 2 2.350 3.375 -1.396 18 1HB ARG 2 2HB ARG 2 3.596 5.001 -0.013 19 2HB ARG 2 1HB ARG 2 2.076 5.578 0.671 20 1HG ARG 2 2HG ARG 2 1.839 3.757 2.025 21 2HG ARG 2 1HG ARG 2 2.501 2.652 0.818 22 1HD ARG 2 2HD ARG 2 4.612 4.407 1.613 23 2HD ARG 2 1HD ARG 2 3.846 3.772 3.083 24 HE ARG 2 HE ARG 2 4.806 1.699 2.512 25 1HH1 ARG 2 1HH1 ARG 2 6.279 3.200 0.219 26 2HH1 ARG 2 2HH1 ARG 2 5.893 2.164 -1.114 27 1HH2 ARG 2 1HH2 ARG 2 3.360 0.499 0.569 28 2HH2 ARG 2 2HH2 ARG 2 4.240 0.635 -0.916 29 H TRP 3 H TRP 3 0.511 2.160 -1.598 30 HA TRP 3 HA TRP 3 -1.918 3.042 -0.071 31 1HB TRP 3 2HB TRP 3 -2.072 1.511 -2.661 32 2HB TRP 3 1HB TRP 3 -3.268 2.589 -1.940 33 HD1 TRP 3 HD TRP 3 -3.202 5.077 -2.624 34 HE1 TRP 3 1HE TRP 3 -1.656 6.500 -4.120 35 HE3 TRP 3 3HE TRP 3 0.540 1.712 -3.475 36 HZ2 TRP 3 2HZ TRP 3 0.842 6.239 -5.490 37 HZ3 TRP 3 3HZ TRP 3 2.488 2.322 -4.879 38 HH2 TRP 3 HH TRP 3 2.643 4.581 -5.889 39 H CYS 4 H CYS 4 -1.588 1.580 1.650 40 HA CYS 4 HA CYS 4 -2.208 -1.241 1.067 41 1HB CYS 4 2HB CYS 4 0.479 -0.194 1.876 42 2HB CYS 4 1HB CYS 4 -0.042 -1.745 2.532 43 H PHE 5 H PHE 5 -3.733 -1.655 2.599 44 HA PHE 5 HA PHE 5 -4.841 -1.683 4.686 45 1HB PHE 5 2HB PHE 5 -1.900 -1.470 5.282 46 2HB PHE 5 1HB PHE 5 -3.058 -1.426 6.611 47 HD1 PHE 5 1HD PHE 5 -3.829 -3.271 3.532 48 HD2 PHE 5 2HD PHE 5 -2.249 -3.572 7.515 49 HE1 PHE 5 1HE PHE 5 -4.046 -5.738 3.432 50 HE2 PHE 5 2HE PHE 5 -2.465 -6.040 7.414 51 HZ PHE 5 HZ PHE 5 -3.364 -7.124 5.372 52 H ARG 6 H ARG 6 -4.434 -0.179 6.996 53 HA ARG 6 HA ARG 6 -5.688 2.268 6.525 54 1HB ARG 6 2HB ARG 6 -5.461 1.302 8.727 55 2HB ARG 6 1HB ARG 6 -3.701 1.396 8.642 56 1HG ARG 6 2HG ARG 6 -3.661 3.645 9.094 57 2HG ARG 6 1HG ARG 6 -5.184 3.944 8.256 58 1HD ARG 6 2HD ARG 6 -6.282 2.621 10.209 59 2HD ARG 6 1HD ARG 6 -4.758 2.928 11.066 60 HE ARG 6 HE ARG 6 -6.740 4.956 10.327 61 1HH1 ARG 6 1HH2 ARG 6 -3.408 4.267 10.909 62 2HH1 ARG 6 2HH2 ARG 6 -3.047 5.857 11.491 63 1HH2 ARG 6 1HH1 ARG 6 -6.297 7.012 11.154 64 2HH2 ARG 6 2HH1 ARG 6 -4.680 7.409 11.630 65 H VAL 7 H VAL 7 -4.888 3.644 4.924 66 HA VAL 7 HA VAL 7 -2.049 4.568 5.240 67 HB VAL 7 HB VAL 7 -2.552 3.209 3.203 68 1HG1 VAL 7 1HG1 VAL 7 -4.235 5.507 2.228 69 2HG1 VAL 7 2HG1 VAL 7 -4.969 4.182 3.133 70 3HG1 VAL 7 3HG1 VAL 7 -4.146 3.859 1.608 71 1HG2 VAL 7 1HG2 VAL 7 -1.465 5.911 3.287 72 2HG2 VAL 7 2HG2 VAL 7 -2.089 5.515 1.686 73 3HG2 VAL 7 3HG2 VAL 7 -0.860 4.493 2.430 74 H CYS 8 H CYS 8 -2.450 6.434 6.467 75 HA CYS 8 HA CYS 8 -4.613 8.289 5.699 76 1HB CYS 8 2HB CYS 8 -2.546 8.075 7.880 77 2HB CYS 8 1HB CYS 8 -3.483 9.556 7.676 78 H TYR 9 H TYR 9 -4.239 9.664 4.022 79 HA TYR 9 HA TYR 9 -1.526 10.932 3.821 80 1HB TYR 9 2HB TYR 9 -2.923 9.207 2.022 81 2HB TYR 9 1HB TYR 9 -2.860 10.809 1.288 82 HD1 TYR 9 1HD TYR 9 -0.714 11.891 0.790 83 HD2 TYR 9 2HD TYR 9 -0.890 7.947 2.479 84 HE1 TYR 9 1HE TYR 9 1.674 11.543 0.221 85 HE2 TYR 9 2HE TYR 9 1.499 7.597 1.911 86 HH TYR 9 HH TYR 9 3.600 9.682 1.445 87 H ARG 10 H ARG 10 -2.088 12.938 4.714 88 HA ARG 10 HA ARG 10 -2.978 15.115 4.707 89 1HB ARG 10 2HB ARG 10 -4.183 14.330 2.045 90 2HB ARG 10 1HB ARG 10 -3.660 15.931 2.567 91 1HG ARG 10 2HG ARG 10 -1.310 14.853 2.812 92 2HG ARG 10 1HG ARG 10 -1.957 13.560 1.802 93 1HD ARG 10 2HD ARG 10 -2.725 15.511 0.226 94 2HD ARG 10 1HD ARG 10 -1.499 16.453 1.097 95 HE ARG 10 HE ARG 10 -0.693 13.788 0.070 96 1HH1 ARG 10 1HH1 ARG 10 -1.204 16.733 -1.358 97 2HH1 ARG 10 2HH1 ARG 10 0.440 17.014 -1.826 98 1HH2 ARG 10 1HH2 ARG 10 1.695 14.351 0.005 99 2HH2 ARG 10 2HH2 ARG 10 2.081 15.665 -1.054 100 H GLY 11 H GLY 11 -4.504 12.924 5.903 101 1HA GLY 11 2HA GLY 11 -6.600 13.039 7.060 102 2HA GLY 11 1HA GLY 11 -7.156 14.227 5.882 103 H PHE 12 H PHE 12 -5.867 12.067 3.900 104 HA PHE 12 HA PHE 12 -8.468 10.690 3.485 105 1HB PHE 12 2HB PHE 12 -5.951 11.137 1.865 106 2HB PHE 12 1HB PHE 12 -7.246 10.076 1.308 107 HD1 PHE 12 1HD PHE 12 -6.810 13.509 2.767 108 HD2 PHE 12 2HD PHE 12 -8.919 11.009 -0.017 109 HE1 PHE 12 1HE PHE 12 -8.079 15.481 1.958 110 HE2 PHE 12 2HE PHE 12 -10.188 12.980 -0.826 111 HZ PHE 12 HZ PHE 12 -9.767 15.216 0.162 112 H CYS 13 H CYS 13 -8.286 9.108 5.193 113 HA CYS 13 HA CYS 13 -6.004 7.220 5.105 114 1HB CYS 13 2HB CYS 13 -8.454 7.446 6.881 115 2HB CYS 13 1HB CYS 13 -7.097 6.354 7.159 116 H TYR 14 H TYR 14 -6.121 5.313 4.032 117 HA TYR 14 HA TYR 14 -8.832 4.213 3.367 118 1HB TYR 14 2HB TYR 14 -6.831 5.326 1.665 119 2HB TYR 14 1HB TYR 14 -6.885 3.590 1.352 120 HD1 TYR 14 1HD TYR 14 -8.070 3.377 -0.675 121 HD2 TYR 14 2HD TYR 14 -9.625 5.883 2.447 122 HE1 TYR 14 1HE TYR 14 -10.172 3.668 -1.957 123 HE2 TYR 14 2HE TYR 14 -11.728 6.176 1.164 124 HH TYR 14 HH TYR 14 -12.990 4.986 -0.588 125 H ARG 15 H ARG 15 -8.586 1.827 2.656 126 HA ARG 15 HA ARG 15 -6.323 0.482 4.084 127 1HB ARG 15 2HB ARG 15 -9.239 0.440 4.583 128 2HB ARG 15 1HB ARG 15 -8.472 -1.149 4.561 129 1HG ARG 15 2HG ARG 15 -7.809 -0.752 6.679 130 2HG ARG 15 1HG ARG 15 -6.708 0.460 6.021 131 1HD ARG 15 2HD ARG 15 -7.880 1.973 7.256 132 2HD ARG 15 1HD ARG 15 -9.183 1.763 6.069 133 HE ARG 15 HE ARG 15 -9.134 -0.342 8.091 134 1HH1 ARG 15 1HH1 ARG 15 -11.025 1.930 6.575 135 2HH1 ARG 15 2HH1 ARG 15 -12.012 2.308 7.946 136 1HH2 ARG 15 1HH2 ARG 15 -10.050 0.523 10.182 137 2HH2 ARG 15 2HH2 ARG 15 -11.461 1.511 9.988 138 H LYS 16 H LYS 16 -5.403 -0.069 2.014 139 HA LYS 16 HA LYS 16 -6.531 -2.466 0.787 140 1HB LYS 16 2HB LYS 16 -7.960 -0.820 -0.253 141 2HB LYS 16 1HB LYS 16 -6.583 0.222 -0.615 142 1HG LYS 16 2HG LYS 16 -5.802 -1.175 -2.320 143 2HG LYS 16 1HG LYS 16 -6.651 -2.586 -1.685 144 1HD LYS 16 2HD LYS 16 -8.783 -1.044 -2.181 145 2HD LYS 16 1HD LYS 16 -7.683 -0.355 -3.376 146 1HE LYS 16 2HE LYS 16 -8.789 -2.142 -4.519 147 2HE LYS 16 1HE LYS 16 -7.207 -2.812 -4.070 148 1HZ LYS 16 1HZ LYS 16 -8.328 -3.484 -1.915 149 2HZ LYS 16 2HZ LYS 16 -8.760 -4.373 -3.297 150 3HZ LYS 16 3HZ LYS 16 -9.804 -3.177 -2.693 151 H CYS 17 H CYS 17 -4.794 -3.642 0.080 152 HA CYS 17 HA CYS 17 -2.328 -2.166 -0.776 153 1HB CYS 17 2HB CYS 17 -2.268 -3.041 1.587 154 2HB CYS 17 1HB CYS 17 -2.468 -4.667 0.936 155 H ARG 18 H ARG 18 -1.119 -3.236 -2.420 156 HA ARG 18 HA ARG 18 -2.364 -5.713 -3.564 157 1HB ARG 18 2HB ARG 18 -3.124 -3.872 -4.890 158 2HB ARG 18 1HB ARG 18 -1.529 -3.119 -4.880 159 1HG ARG 18 2HG ARG 18 -0.660 -5.139 -6.122 160 2HG ARG 18 1HG ARG 18 -2.331 -5.681 -6.283 161 1HD ARG 18 2HD ARG 18 -2.883 -3.518 -7.421 162 2HD ARG 18 1HD ARG 18 -1.162 -3.091 -7.361 163 HE ARG 18 HE ARG 18 -0.838 -4.589 -9.150 164 1HH1 ARG 18 1HH2 ARG 18 -3.959 -4.994 -7.843 165 2HH1 ARG 18 2HH2 ARG 18 -4.239 -6.530 -8.593 166 1HH2 ARG 18 1HH1 ARG 18 -1.033 -6.777 -9.894 167 2HH2 ARG 18 2HH1 ARG 18 -2.582 -7.540 -9.753 168 1HN NH2 19 1H ARG 18 -0.772 -7.002 -4.885 169 2HN NH2 19 2H ARG 18 0.891 -6.860 -4.575 Start of MODEL 6 1 1H ARG 1 1HT ARG 1 -0.396 -3.472 -3.017 2 2H ARG 1 2HT ARG 1 0.477 -2.838 -1.704 3 3H ARG 1 3HT ARG 1 -0.222 -1.794 -2.848 4 HA ARG 1 HA ARG 1 -1.374 -2.322 -0.518 5 1HB ARG 1 2HB ARG 1 -2.095 -1.425 -3.219 6 2HB ARG 1 1HB ARG 1 -3.484 -1.982 -2.285 7 1HG ARG 1 2HG ARG 1 -3.423 0.184 -1.520 8 2HG ARG 1 1HG ARG 1 -2.269 -0.518 -0.385 9 1HD ARG 1 2HD ARG 1 -0.392 0.185 -1.787 10 2HD ARG 1 1HD ARG 1 -1.512 0.799 -3.019 11 HE ARG 1 HE ARG 1 -2.159 1.939 -0.461 12 1HH1 ARG 1 1HH1 ARG 1 -1.229 2.815 -3.475 13 2HH1 ARG 1 2HH1 ARG 1 -0.188 4.119 -3.011 14 1HH2 ARG 1 1HH2 ARG 1 -0.215 3.292 0.357 15 2HH2 ARG 1 2HH2 ARG 1 0.387 4.388 -0.841 16 H ARG 2 H ARG 2 -1.241 -4.601 0.075 17 HA ARG 2 HA ARG 2 -3.435 -6.237 -1.136 18 1HB ARG 2 2HB ARG 2 -0.505 -6.771 -0.888 19 2HB ARG 2 1HB ARG 2 -1.601 -8.132 -0.649 20 1HG ARG 2 2HG ARG 2 -2.711 -7.501 -2.833 21 2HG ARG 2 1HG ARG 2 -1.404 -6.344 -3.086 22 1HD ARG 2 2HD ARG 2 -0.893 -9.285 -2.546 23 2HD ARG 2 1HD ARG 2 -1.028 -8.611 -4.182 24 HE ARG 2 HE ARG 2 1.019 -7.738 -2.178 25 1HH1 ARG 2 1HH1 ARG 2 -0.118 -6.279 -4.810 26 2HH1 ARG 2 2HH1 ARG 2 1.274 -6.477 -5.822 27 1HH2 ARG 2 1HH2 ARG 2 2.800 -8.778 -3.724 28 2HH2 ARG 2 2HH2 ARG 2 2.926 -7.892 -5.207 29 H TRP 3 H TRP 3 -4.789 -6.866 0.495 30 HA TRP 3 HA TRP 3 -5.537 -7.497 2.648 31 1HB TRP 3 2HB TRP 3 -2.625 -8.175 3.121 32 2HB TRP 3 1HB TRP 3 -4.043 -8.964 3.808 33 HD1 TRP 3 HD TRP 3 -1.592 -10.050 1.700 34 HE1 TRP 3 1HE TRP 3 -2.409 -11.486 -0.278 35 HE3 TRP 3 3HE TRP 3 -6.536 -8.773 1.666 36 HZ2 TRP 3 2HZ TRP 3 -4.838 -12.024 -1.688 37 HZ3 TRP 3 3HZ TRP 3 -8.078 -9.760 -0.004 38 HH2 TRP 3 HH TRP 3 -7.236 -11.383 -1.679 39 H CYS 4 H CYS 4 -6.079 -5.808 3.974 40 HA CYS 4 HA CYS 4 -5.827 -3.984 5.491 41 1HB CYS 4 2HB CYS 4 -3.161 -5.407 5.808 42 2HB CYS 4 1HB CYS 4 -3.806 -4.208 6.930 43 H PHE 5 H PHE 5 -5.655 -2.009 4.506 44 HA PHE 5 HA PHE 5 -3.304 -1.387 2.807 45 1HB PHE 5 2HB PHE 5 -5.823 0.171 3.476 46 2HB PHE 5 1HB PHE 5 -4.685 0.549 2.183 47 HD1 PHE 5 1HD PHE 5 -7.566 -1.394 3.137 48 HD2 PHE 5 2HD PHE 5 -4.301 -1.197 0.353 49 HE1 PHE 5 1HE PHE 5 -8.762 -2.953 1.624 50 HE2 PHE 5 2HE PHE 5 -5.497 -2.756 -1.160 51 HZ PHE 5 HZ PHE 5 -7.728 -3.634 -0.525 52 H ARG 6 H ARG 6 -5.093 0.571 5.214 53 HA ARG 6 HA ARG 6 -4.284 1.983 6.931 54 1HB ARG 6 2HB ARG 6 -3.045 -0.377 7.192 55 2HB ARG 6 1HB ARG 6 -1.635 0.603 6.787 56 1HG ARG 6 2HG ARG 6 -2.450 2.234 8.597 57 2HG ARG 6 1HG ARG 6 -3.529 0.938 9.117 58 1HD ARG 6 2HD ARG 6 -0.991 -0.271 8.782 59 2HD ARG 6 1HD ARG 6 -0.708 1.243 9.663 60 HE ARG 6 HE ARG 6 -2.863 -0.648 10.519 61 1HH1 ARG 6 1HH2 ARG 6 -1.763 2.160 11.607 62 2HH1 ARG 6 2HH2 ARG 6 -1.075 1.601 13.094 63 1HH2 ARG 6 1HH1 ARG 6 -1.256 -1.751 12.226 64 2HH2 ARG 6 2HH1 ARG 6 -0.788 -0.613 13.446 65 H VAL 7 H VAL 7 -4.261 3.724 5.254 66 HA VAL 7 HA VAL 7 -1.504 4.763 4.860 67 HB VAL 7 HB VAL 7 -3.533 4.336 2.641 68 1HG1 VAL 7 1HG1 VAL 7 -1.641 6.299 2.778 69 2HG1 VAL 7 2HG1 VAL 7 -2.190 5.568 1.268 70 3HG1 VAL 7 3HG1 VAL 7 -0.711 4.994 2.040 71 1HG2 VAL 7 1HG2 VAL 7 -2.519 2.226 3.307 72 2HG2 VAL 7 2HG2 VAL 7 -0.913 2.955 3.300 73 3HG2 VAL 7 3HG2 VAL 7 -1.792 2.742 1.787 74 H CYS 8 H CYS 8 -1.768 6.714 5.911 75 HA CYS 8 HA CYS 8 -4.302 8.237 5.533 76 1HB CYS 8 2HB CYS 8 -2.031 8.174 7.495 77 2HB CYS 8 1HB CYS 8 -2.989 9.648 7.358 78 H TYR 9 H TYR 9 -4.248 9.604 3.794 79 HA TYR 9 HA TYR 9 -1.669 10.775 2.902 80 1HB TYR 9 2HB TYR 9 -4.274 10.058 1.793 81 2HB TYR 9 1HB TYR 9 -3.767 11.670 1.285 82 HD1 TYR 9 1HD TYR 9 -2.156 8.318 1.847 83 HD2 TYR 9 2HD TYR 9 -2.556 11.760 -0.692 84 HE1 TYR 9 1HE TYR 9 -0.566 7.312 0.232 85 HE2 TYR 9 2HE TYR 9 -0.967 10.753 -2.307 86 HH TYR 9 HH TYR 9 -0.203 7.645 -2.439 87 H ARG 10 H ARG 10 -2.394 11.830 5.375 88 HA ARG 10 HA ARG 10 -2.944 13.841 6.480 89 1HB ARG 10 2HB ARG 10 -1.737 14.486 3.813 90 2HB ARG 10 1HB ARG 10 -2.325 15.815 4.812 91 1HG ARG 10 2HG ARG 10 -0.485 13.683 5.908 92 2HG ARG 10 1HG ARG 10 0.132 15.146 5.139 93 1HD ARG 10 2HD ARG 10 -1.845 15.200 7.443 94 2HD ARG 10 1HD ARG 10 -0.088 15.333 7.656 95 HE ARG 10 HE ARG 10 -1.828 17.374 6.458 96 1HH1 ARG 10 1HH1 ARG 10 0.936 17.132 8.138 97 2HH1 ARG 10 2HH1 ARG 10 1.921 18.115 7.107 98 1HH2 ARG 10 1HH2 ARG 10 -0.389 18.185 4.522 99 2HH2 ARG 10 2HH2 ARG 10 1.171 18.712 5.060 100 H GLY 11 H GLY 11 -5.254 12.619 5.491 101 1HA GLY 11 2HA GLY 11 -7.224 14.544 5.550 102 2HA GLY 11 1HA GLY 11 -6.781 14.481 3.843 103 H PHE 12 H PHE 12 -6.279 11.774 3.499 104 HA PHE 12 HA PHE 12 -8.907 10.507 4.207 105 1HB PHE 12 2HB PHE 12 -8.483 11.394 1.812 106 2HB PHE 12 1HB PHE 12 -7.347 10.054 1.658 107 HD1 PHE 12 1HD PHE 12 -10.649 10.292 3.412 108 HD2 PHE 12 2HD PHE 12 -8.353 8.438 0.291 109 HE1 PHE 12 1HE PHE 12 -12.532 8.746 2.945 110 HE2 PHE 12 2HE PHE 12 -10.236 6.893 -0.177 111 HZ PHE 12 HZ PHE 12 -12.325 7.047 1.149 112 H CYS 13 H CYS 13 -8.616 8.631 5.339 113 HA CYS 13 HA CYS 13 -5.969 7.234 5.118 114 1HB CYS 13 2HB CYS 13 -8.035 7.466 7.326 115 2HB CYS 13 1HB CYS 13 -6.638 6.393 7.416 116 H TYR 14 H TYR 14 -5.962 5.017 4.764 117 HA TYR 14 HA TYR 14 -8.593 3.814 3.988 118 1HB TYR 14 2HB TYR 14 -6.170 4.168 2.638 119 2HB TYR 14 1HB TYR 14 -6.171 2.463 3.090 120 HD1 TYR 14 1HD TYR 14 -8.075 0.993 2.422 121 HD2 TYR 14 2HD TYR 14 -7.687 5.026 0.994 122 HE1 TYR 14 1HE TYR 14 -9.700 0.506 0.611 123 HE2 TYR 14 2HE TYR 14 -9.312 4.539 -0.818 124 HH TYR 14 HH TYR 14 -10.020 2.001 -2.021 125 H ARG 15 H ARG 15 -9.120 1.757 4.806 126 HA ARG 15 HA ARG 15 -7.199 0.197 6.373 127 1HB ARG 15 2HB ARG 15 -8.248 0.551 8.506 128 2HB ARG 15 1HB ARG 15 -7.993 2.151 7.810 129 1HG ARG 15 2HG ARG 15 -10.590 0.621 7.524 130 2HG ARG 15 1HG ARG 15 -10.291 1.779 8.818 131 1HD ARG 15 2HD ARG 15 -11.044 3.366 7.373 132 2HD ARG 15 1HD ARG 15 -9.514 3.146 6.502 133 HE ARG 15 HE ARG 15 -11.247 1.044 5.716 134 1HH1 ARG 15 1HH1 ARG 15 -12.639 3.957 5.997 135 2HH1 ARG 15 2HH1 ARG 15 -12.778 4.313 4.307 136 1HH2 ARG 15 1HH2 ARG 15 -10.707 1.711 3.320 137 2HH2 ARG 15 2HH2 ARG 15 -11.683 3.042 2.791 138 H LYS 16 H LYS 16 -7.862 -1.943 6.398 139 HA LYS 16 HA LYS 16 -10.503 -2.942 6.515 140 1HB LYS 16 2HB LYS 16 -9.831 -1.635 4.055 141 2HB LYS 16 1HB LYS 16 -10.030 -3.356 3.722 142 1HG LYS 16 2HG LYS 16 -12.162 -3.014 5.310 143 2HG LYS 16 1HG LYS 16 -12.032 -1.368 4.689 144 1HD LYS 16 2HD LYS 16 -11.687 -3.345 2.576 145 2HD LYS 16 1HD LYS 16 -13.241 -3.524 3.391 146 1HE LYS 16 2HE LYS 16 -12.846 -0.733 3.045 147 2HE LYS 16 1HE LYS 16 -12.451 -1.503 1.495 148 1HZ LYS 16 1HZ LYS 16 -14.906 -1.030 1.988 149 2HZ LYS 16 2HZ LYS 16 -14.811 -2.343 3.062 150 3HZ LYS 16 3HZ LYS 16 -14.500 -2.570 1.407 151 H CYS 17 H CYS 17 -10.212 -5.082 6.994 152 HA CYS 17 HA CYS 17 -7.982 -6.566 5.658 153 1HB CYS 17 2HB CYS 17 -8.622 -6.338 8.614 154 2HB CYS 17 1HB CYS 17 -7.498 -7.523 7.951 155 H ARG 18 H ARG 18 -8.454 -8.773 5.313 156 HA ARG 18 HA ARG 18 -10.911 -9.938 6.492 157 1HB ARG 18 2HB ARG 18 -11.804 -10.408 4.211 158 2HB ARG 18 1HB ARG 18 -11.668 -8.677 4.523 159 1HG ARG 18 2HG ARG 18 -9.183 -9.700 3.448 160 2HG ARG 18 1HG ARG 18 -10.526 -10.102 2.378 161 1HD ARG 18 2HD ARG 18 -11.194 -7.550 2.890 162 2HD ARG 18 1HD ARG 18 -9.437 -7.423 3.115 163 HE ARG 18 HE ARG 18 -9.604 -8.885 0.811 164 1HH1 ARG 18 1HH1 ARG 18 -10.424 -5.749 1.881 165 2HH1 ARG 18 2HH1 ARG 18 -10.888 -5.173 0.315 166 1HH2 ARG 18 1HH2 ARG 18 -10.506 -8.259 -1.223 167 2HH2 ARG 18 2HH2 ARG 18 -10.935 -6.596 -1.443 168 1HN NH2 19 1H ARG 18 -8.390 -10.902 7.077 169 2HN NH2 19 2H ARG 18 -8.064 -12.331 6.221 Start of MODEL 7 1 1H ARG 1 1HT ARG 1 -9.553 -10.655 7.901 2 2H ARG 1 2HT ARG 1 -9.993 -10.277 9.498 3 3H ARG 1 3HT ARG 1 -8.756 -11.402 9.199 4 HA ARG 1 HA ARG 1 -8.502 -8.619 8.233 5 1HB ARG 1 2HB ARG 1 -9.177 -8.887 10.718 6 2HB ARG 1 1HB ARG 1 -7.584 -9.614 10.934 7 1HG ARG 1 2HG ARG 1 -6.546 -7.574 9.963 8 2HG ARG 1 1HG ARG 1 -8.147 -6.843 9.836 9 1HD ARG 1 2HD ARG 1 -8.309 -7.420 12.404 10 2HD ARG 1 1HD ARG 1 -6.537 -7.444 12.303 11 HE ARG 1 HE ARG 1 -6.837 -5.140 11.138 12 1HH1 ARG 1 1HH1 ARG 1 -6.842 -4.867 14.075 13 2HH1 ARG 1 2HH1 ARG 1 -8.328 -4.035 14.386 14 1HH2 ARG 1 1HH2 ARG 1 -9.689 -4.748 11.277 15 2HH2 ARG 1 2HH2 ARG 1 -9.939 -3.967 12.802 16 H ARG 2 H ARG 2 -6.823 -8.879 6.802 17 HA ARG 2 HA ARG 2 -4.257 -9.894 7.681 18 1HB ARG 2 2HB ARG 2 -4.236 -11.919 6.292 19 2HB ARG 2 1HB ARG 2 -5.589 -11.989 7.421 20 1HG ARG 2 2HG ARG 2 -5.907 -10.890 4.627 21 2HG ARG 2 1HG ARG 2 -6.091 -12.609 4.976 22 1HD ARG 2 2HD ARG 2 -7.661 -11.569 6.937 23 2HD ARG 2 1HD ARG 2 -7.885 -10.349 5.667 24 HE ARG 2 HE ARG 2 -8.338 -12.369 4.128 25 1HH1 ARG 2 1HH1 ARG 2 -10.491 -11.563 6.240 26 2HH1 ARG 2 2HH1 ARG 2 -11.003 -13.136 6.756 27 1HH2 ARG 2 1HH2 ARG 2 -8.292 -14.771 5.342 28 2HH2 ARG 2 2HH2 ARG 2 -9.758 -14.952 6.247 29 H TRP 3 H TRP 3 -2.638 -9.253 6.215 30 HA TRP 3 HA TRP 3 -1.709 -8.060 4.396 31 1HB TRP 3 2HB TRP 3 -4.170 -8.993 2.909 32 2HB TRP 3 1HB TRP 3 -2.543 -8.756 2.274 33 HD1 TRP 3 HD TRP 3 -4.252 -11.531 2.193 34 HE1 TRP 3 1HE TRP 3 -3.152 -13.648 3.167 35 HE3 TRP 3 3HE TRP 3 -0.712 -9.392 5.197 36 HZ2 TRP 3 2HZ TRP 3 -1.052 -14.344 4.975 37 HZ3 TRP 3 3HZ TRP 3 0.823 -10.807 6.530 38 HH2 TRP 3 HH TRP 3 0.657 -13.278 6.425 39 H CYS 4 H CYS 4 -2.149 -5.975 5.404 40 HA CYS 4 HA CYS 4 -3.675 -4.157 3.802 41 1HB CYS 4 2HB CYS 4 -5.190 -5.773 5.536 42 2HB CYS 4 1HB CYS 4 -5.105 -4.203 6.333 43 H PHE 5 H PHE 5 -2.900 -2.126 4.259 44 HA PHE 5 HA PHE 5 -1.754 -1.622 6.982 45 1HB PHE 5 2HB PHE 5 -0.496 -0.760 4.366 46 2HB PHE 5 1HB PHE 5 0.239 -0.756 5.970 47 HD1 PHE 5 1HD PHE 5 -0.105 -3.243 7.165 48 HD2 PHE 5 2HD PHE 5 0.320 -2.427 2.969 49 HE1 PHE 5 1HE PHE 5 0.712 -5.556 6.797 50 HE2 PHE 5 2HE PHE 5 1.138 -4.739 2.602 51 HZ PHE 5 HZ PHE 5 1.334 -6.304 4.516 52 H ARG 6 H ARG 6 -3.037 0.020 7.757 53 HA ARG 6 HA ARG 6 -4.637 1.803 6.267 54 1HB ARG 6 2HB ARG 6 -4.661 1.302 8.740 55 2HB ARG 6 1HB ARG 6 -3.236 2.328 8.907 56 1HG ARG 6 2HG ARG 6 -4.520 4.174 8.924 57 2HG ARG 6 1HG ARG 6 -5.237 3.723 7.377 58 1HD ARG 6 2HD ARG 6 -6.503 1.972 9.065 59 2HD ARG 6 1HD ARG 6 -6.326 3.402 10.103 60 HE ARG 6 HE ARG 6 -7.139 4.376 7.599 61 1HH1 ARG 6 1HH2 ARG 6 -8.340 3.104 10.497 62 2HH1 ARG 6 2HH2 ARG 6 -9.988 3.024 9.969 63 1HH2 ARG 6 1HH1 ARG 6 -9.259 3.897 6.693 64 2HH2 ARG 6 2HH1 ARG 6 -10.508 3.473 7.816 65 H VAL 7 H VAL 7 -4.205 3.730 5.208 66 HA VAL 7 HA VAL 7 -1.467 4.910 5.499 67 HB VAL 7 HB VAL 7 -2.991 4.042 3.039 68 1HG1 VAL 7 1HG1 VAL 7 -2.380 6.166 2.301 69 2HG1 VAL 7 2HG1 VAL 7 -0.941 5.235 1.882 70 3HG1 VAL 7 3HG1 VAL 7 -0.955 6.227 3.339 71 1HG2 VAL 7 1HG2 VAL 7 -0.178 3.622 4.091 72 2HG2 VAL 7 2HG2 VAL 7 -0.729 3.073 2.508 73 3HG2 VAL 7 3HG2 VAL 7 -1.455 2.412 3.973 74 H CYS 8 H CYS 8 -2.039 6.839 6.491 75 HA CYS 8 HA CYS 8 -4.476 8.294 5.716 76 1HB CYS 8 2HB CYS 8 -2.272 8.531 7.731 77 2HB CYS 8 1HB CYS 8 -3.224 9.971 7.372 78 H TYR 9 H TYR 9 -4.462 9.529 3.887 79 HA TYR 9 HA TYR 9 -1.911 10.568 2.803 80 1HB TYR 9 2HB TYR 9 -4.421 9.665 1.828 81 2HB TYR 9 1HB TYR 9 -4.288 11.367 1.381 82 HD1 TYR 9 1HD TYR 9 -1.302 11.586 1.146 83 HD2 TYR 9 2HD TYR 9 -4.030 8.578 -0.252 84 HE1 TYR 9 1HE TYR 9 0.285 10.987 -0.663 85 HE2 TYR 9 2HE TYR 9 -2.444 7.980 -2.063 86 HH TYR 9 HH TYR 9 0.743 8.875 -2.082 87 H ARG 10 H ARG 10 -2.372 11.850 5.188 88 HA ARG 10 HA ARG 10 -2.696 13.974 6.155 89 1HB ARG 10 2HB ARG 10 -1.952 14.349 3.279 90 2HB ARG 10 1HB ARG 10 -2.418 15.776 4.205 91 1HG ARG 10 2HG ARG 10 -0.359 13.801 5.209 92 2HG ARG 10 1HG ARG 10 0.075 15.197 4.221 93 1HD ARG 10 2HD ARG 10 -1.415 15.325 6.871 94 2HD ARG 10 1HD ARG 10 0.290 15.752 6.621 95 HE ARG 10 HE ARG 10 -0.616 17.439 4.899 96 1HH1 ARG 10 1HH1 ARG 10 -1.675 16.975 8.058 97 2HH1 ARG 10 2HH1 ARG 10 -3.026 18.053 7.947 98 1HH2 ARG 10 1HH2 ARG 10 -2.698 18.536 4.529 99 2HH2 ARG 10 2HH2 ARG 10 -3.606 18.937 5.948 100 H GLY 11 H GLY 11 -5.124 12.653 5.661 101 1HA GLY 11 2HA GLY 11 -7.159 14.344 6.029 102 2HA GLY 11 1HA GLY 11 -6.893 14.603 4.303 103 H PHE 12 H PHE 12 -6.180 11.910 3.638 104 HA PHE 12 HA PHE 12 -8.785 10.505 4.145 105 1HB PHE 12 2HB PHE 12 -7.772 11.571 1.788 106 2HB PHE 12 1HB PHE 12 -7.351 9.862 1.668 107 HD1 PHE 12 1HD PHE 12 -9.648 8.773 3.348 108 HD2 PHE 12 2HD PHE 12 -9.535 11.651 0.162 109 HE1 PHE 12 1HE PHE 12 -11.999 8.232 2.776 110 HE2 PHE 12 2HE PHE 12 -11.887 11.109 -0.410 111 HZ PHE 12 HZ PHE 12 -13.119 9.400 0.896 112 H CYS 13 H CYS 13 -8.486 8.560 5.158 113 HA CYS 13 HA CYS 13 -5.802 7.243 4.921 114 1HB CYS 13 2HB CYS 13 -7.079 8.201 7.135 115 2HB CYS 13 1HB CYS 13 -7.649 6.532 7.125 116 H TYR 14 H TYR 14 -5.760 5.168 4.148 117 HA TYR 14 HA TYR 14 -8.266 3.564 4.098 118 1HB TYR 14 2HB TYR 14 -8.172 3.304 1.707 119 2HB TYR 14 1HB TYR 14 -8.037 5.032 2.029 120 HD1 TYR 14 1HD TYR 14 -6.245 2.005 0.944 121 HD2 TYR 14 2HD TYR 14 -5.917 6.215 1.735 122 HE1 TYR 14 1HE TYR 14 -4.068 2.059 -0.241 123 HE2 TYR 14 2HE TYR 14 -3.738 6.267 0.550 124 HH TYR 14 HH TYR 14 -2.189 3.306 -0.577 125 H ARG 15 H ARG 15 -7.412 1.448 2.580 126 HA ARG 15 HA ARG 15 -4.686 0.639 3.276 127 1HB ARG 15 2HB ARG 15 -5.311 -1.011 4.909 128 2HB ARG 15 1HB ARG 15 -6.118 0.484 5.382 129 1HG ARG 15 2HG ARG 15 -7.447 -1.636 3.677 130 2HG ARG 15 1HG ARG 15 -7.582 -1.589 5.435 131 1HD ARG 15 2HD ARG 15 -9.351 -0.194 5.108 132 2HD ARG 15 1HD ARG 15 -8.154 1.035 4.653 133 HE ARG 15 HE ARG 15 -8.441 -0.474 2.351 134 1HH1 ARG 15 1HH1 ARG 15 -11.214 -0.557 3.964 135 2HH1 ARG 15 2HH1 ARG 15 -12.106 0.560 2.986 136 1HH2 ARG 15 1HH2 ARG 15 -9.307 1.727 1.302 137 2HH2 ARG 15 2HH2 ARG 15 -11.026 1.854 1.478 138 H LYS 16 H LYS 16 -4.054 -1.080 1.961 139 HA LYS 16 HA LYS 16 -5.962 -1.940 -0.123 140 1HB LYS 16 2HB LYS 16 -3.685 -1.211 -0.682 141 2HB LYS 16 1HB LYS 16 -3.011 -2.452 0.376 142 1HG LYS 16 2HG LYS 16 -4.244 -4.165 -1.048 143 2HG LYS 16 1HG LYS 16 -4.569 -2.857 -2.186 144 1HD LYS 16 2HD LYS 16 -2.098 -2.421 -2.295 145 2HD LYS 16 1HD LYS 16 -1.847 -3.857 -1.301 146 1HE LYS 16 2HE LYS 16 -2.721 -5.306 -2.991 147 2HE LYS 16 1HE LYS 16 -3.390 -3.943 -3.912 148 1HZ LYS 16 1HZ LYS 16 -1.052 -4.943 -4.514 149 2HZ LYS 16 2HZ LYS 16 -0.531 -3.922 -3.258 150 3HZ LYS 16 3HZ LYS 16 -1.336 -3.273 -4.607 151 H CYS 17 H CYS 17 -7.172 -3.759 0.199 152 HA CYS 17 HA CYS 17 -5.984 -5.979 1.836 153 1HB CYS 17 2HB CYS 17 -8.447 -4.430 2.054 154 2HB CYS 17 1HB CYS 17 -8.773 -6.161 1.961 155 H ARG 18 H ARG 18 -6.381 -8.098 1.043 156 HA ARG 18 HA ARG 18 -8.138 -8.578 -1.245 157 1HB ARG 18 2HB ARG 18 -5.496 -7.612 -1.648 158 2HB ARG 18 1HB ARG 18 -5.493 -9.313 -2.116 159 1HG ARG 18 2HG ARG 18 -6.753 -8.915 -3.951 160 2HG ARG 18 1HG ARG 18 -7.877 -7.895 -3.051 161 1HD ARG 18 2HD ARG 18 -5.179 -6.732 -3.527 162 2HD ARG 18 1HD ARG 18 -6.228 -6.893 -4.949 163 HE ARG 18 HE ARG 18 -7.066 -5.490 -2.436 164 1HH1 ARG 18 1HH1 ARG 18 -9.135 -6.408 -4.494 165 2HH1 ARG 18 2HH1 ARG 18 -9.357 -4.953 -5.409 166 1HH2 ARG 18 1HH2 ARG 18 -6.487 -3.435 -4.192 167 2HH2 ARG 18 2HH2 ARG 18 -7.859 -3.270 -5.237 168 1HN NH2 19 1H ARG 18 -7.590 -10.985 -2.086 169 2HN NH2 19 2H ARG 18 -7.187 -12.097 -0.869 Start of MODEL 8 1 1H ARG 1 1HT ARG 1 -9.230 1.785 20.091 2 2H ARG 1 2HT ARG 1 -9.942 1.027 18.747 3 3H ARG 1 3HT ARG 1 -10.063 2.711 18.941 4 HA ARG 1 HA ARG 1 -8.399 2.433 17.318 5 1HB ARG 1 2HB ARG 1 -8.057 3.675 19.719 6 2HB ARG 1 1HB ARG 1 -6.658 2.601 19.714 7 1HG ARG 1 2HG ARG 1 -6.536 3.534 17.173 8 2HG ARG 1 1HG ARG 1 -7.261 4.928 17.975 9 1HD ARG 1 2HD ARG 1 -5.037 5.422 18.384 10 2HD ARG 1 1HD ARG 1 -5.311 4.344 19.768 11 HE ARG 1 HE ARG 1 -4.400 2.489 18.391 12 1HH1 ARG 1 1HH1 ARG 1 -2.850 5.377 18.335 13 2HH1 ARG 1 2HH1 ARG 1 -2.039 5.156 16.821 14 1HH2 ARG 1 1HH2 ARG 1 -3.859 2.333 15.956 15 2HH2 ARG 1 2HH2 ARG 1 -2.610 3.433 15.474 16 H ARG 2 H ARG 2 -8.553 0.080 16.742 17 HA ARG 2 HA ARG 2 -6.052 -1.323 17.467 18 1HB ARG 2 2HB ARG 2 -8.832 -2.098 18.283 19 2HB ARG 2 1HB ARG 2 -7.677 -3.378 17.908 20 1HG ARG 2 2HG ARG 2 -6.208 -1.633 19.493 21 2HG ARG 2 1HG ARG 2 -7.804 -1.625 20.244 22 1HD ARG 2 2HD ARG 2 -7.603 -4.263 19.889 23 2HD ARG 2 1HD ARG 2 -5.868 -3.888 19.947 24 HE ARG 2 HE ARG 2 -6.778 -2.448 22.062 25 1HH1 ARG 2 1HH2 ARG 2 -9.215 -4.203 22.141 26 2HH1 ARG 2 2HH2 ARG 2 -8.720 -5.456 23.229 27 1HH2 ARG 2 1HH1 ARG 2 -5.345 -4.699 22.986 28 2HH2 ARG 2 2HH1 ARG 2 -6.529 -5.738 23.707 29 H TRP 3 H TRP 3 -5.300 -2.377 15.665 30 HA TRP 3 HA TRP 3 -5.250 -2.954 13.354 31 1HB TRP 3 2HB TRP 3 -7.753 -4.420 14.224 32 2HB TRP 3 1HB TRP 3 -6.538 -4.956 13.061 33 HD1 TRP 3 HD TRP 3 -3.933 -5.080 14.231 34 HE1 TRP 3 1HE TRP 3 -3.318 -6.168 16.486 35 HE3 TRP 3 3HE TRP 3 -8.523 -5.132 16.469 36 HZ2 TRP 3 2HZ TRP 3 -4.601 -6.950 18.913 37 HZ3 TRP 3 3HZ TRP 3 -8.798 -6.056 18.752 38 HH2 TRP 3 HH TRP 3 -6.844 -6.966 19.978 39 H CYS 4 H CYS 4 -5.848 -0.807 12.504 40 HA CYS 4 HA CYS 4 -8.285 -0.886 10.892 41 1HB CYS 4 2HB CYS 4 -9.077 -0.251 13.182 42 2HB CYS 4 1HB CYS 4 -8.018 1.158 13.121 43 H PHE 5 H PHE 5 -8.320 0.805 9.338 44 HA PHE 5 HA PHE 5 -7.400 2.514 7.972 45 1HB PHE 5 2HB PHE 5 -5.348 2.940 10.147 46 2HB PHE 5 1HB PHE 5 -6.036 4.127 9.043 47 HD1 PHE 5 1HD PHE 5 -8.753 4.206 9.172 48 HD2 PHE 5 2HD PHE 5 -6.113 3.013 12.343 49 HE1 PHE 5 1HE PHE 5 -10.512 4.742 10.837 50 HE2 PHE 5 2HE PHE 5 -7.872 3.549 14.008 51 HZ PHE 5 HZ PHE 5 -10.070 4.413 13.255 52 H ARG 6 H ARG 6 -5.202 2.992 6.853 53 HA ARG 6 HA ARG 6 -3.220 0.801 7.079 54 1HB ARG 6 2HB ARG 6 -5.098 -0.021 5.653 55 2HB ARG 6 1HB ARG 6 -4.827 1.337 4.560 56 1HG ARG 6 2HG ARG 6 -2.967 0.398 3.647 57 2HG ARG 6 1HG ARG 6 -2.409 -0.235 5.197 58 1HD ARG 6 2HD ARG 6 -4.602 -1.795 4.831 59 2HD ARG 6 1HD ARG 6 -4.121 -1.530 3.144 60 HE ARG 6 HE ARG 6 -1.803 -2.101 4.754 61 1HH1 ARG 6 1HH2 ARG 6 -4.344 -3.375 2.836 62 2HH1 ARG 6 2HH2 ARG 6 -3.746 -5.000 2.870 63 1HH2 ARG 6 1HH1 ARG 6 -1.121 -4.271 5.015 64 2HH2 ARG 6 2HH1 ARG 6 -1.922 -5.508 4.103 65 H VAL 7 H VAL 7 -4.303 3.732 5.359 66 HA VAL 7 HA VAL 7 -1.542 4.759 5.395 67 HB VAL 7 HB VAL 7 -3.067 4.071 2.869 68 1HG1 VAL 7 1HG1 VAL 7 -0.328 5.311 2.918 69 2HG1 VAL 7 2HG1 VAL 7 -1.757 6.340 2.997 70 3HG1 VAL 7 3HG1 VAL 7 -1.510 5.280 1.610 71 1HG2 VAL 7 1HG2 VAL 7 -1.918 2.141 3.611 72 2HG2 VAL 7 2HG2 VAL 7 -0.539 3.078 4.186 73 3HG2 VAL 7 3HG2 VAL 7 -0.804 2.873 2.455 74 H CYS 8 H CYS 8 -2.052 6.723 6.324 75 HA CYS 8 HA CYS 8 -4.487 8.183 5.495 76 1HB CYS 8 2HB CYS 8 -2.294 9.009 7.415 77 2HB CYS 8 1HB CYS 8 -3.967 9.565 7.393 78 H TYR 9 H TYR 9 -4.423 9.691 3.885 79 HA TYR 9 HA TYR 9 -1.763 10.653 2.931 80 1HB TYR 9 2HB TYR 9 -4.331 9.913 1.785 81 2HB TYR 9 1HB TYR 9 -3.827 11.509 1.228 82 HD1 TYR 9 1HD TYR 9 -1.664 8.639 2.223 83 HD2 TYR 9 2HD TYR 9 -3.105 11.095 -0.994 84 HE1 TYR 9 1HE TYR 9 -0.025 7.589 0.687 85 HE2 TYR 9 2HE TYR 9 -1.466 10.044 -2.529 86 HH TYR 9 HH TYR 9 0.510 8.812 -2.543 87 H ARG 10 H ARG 10 -2.430 11.888 5.294 88 HA ARG 10 HA ARG 10 -2.783 14.008 6.252 89 1HB ARG 10 2HB ARG 10 -2.282 14.680 3.336 90 2HB ARG 10 1HB ARG 10 -2.289 15.875 4.634 91 1HG ARG 10 2HG ARG 10 -0.545 14.359 5.789 92 2HG ARG 10 1HG ARG 10 -0.365 13.586 4.213 93 1HD ARG 10 2HD ARG 10 0.348 15.641 3.185 94 2HD ARG 10 1HD ARG 10 -0.111 16.585 4.617 95 HE ARG 10 HE ARG 10 1.628 14.953 5.784 96 1HH1 ARG 10 1HH2 ARG 10 2.042 17.391 3.576 97 2HH1 ARG 10 2HH2 ARG 10 3.643 16.944 3.088 98 1HH2 ARG 10 1HH1 ARG 10 3.589 13.905 4.756 99 2HH2 ARG 10 2HH1 ARG 10 4.519 14.970 3.757 100 H GLY 11 H GLY 11 -5.165 12.612 5.669 101 1HA GLY 11 2HA GLY 11 -7.253 14.244 6.027 102 2HA GLY 11 1HA GLY 11 -6.956 14.542 4.313 103 H PHE 12 H PHE 12 -6.236 11.961 3.482 104 HA PHE 12 HA PHE 12 -8.801 10.469 3.939 105 1HB PHE 12 2HB PHE 12 -7.220 11.272 1.580 106 2HB PHE 12 1HB PHE 12 -7.775 9.599 1.542 107 HD1 PHE 12 1HD PHE 12 -10.324 9.690 2.954 108 HD2 PHE 12 2HD PHE 12 -8.643 12.496 0.170 109 HE1 PHE 12 1HE PHE 12 -12.604 10.458 2.352 110 HE2 PHE 12 2HE PHE 12 -10.923 13.264 -0.432 111 HZ PHE 12 HZ PHE 12 -12.904 12.245 0.660 112 H CYS 13 H CYS 13 -8.339 8.749 5.275 113 HA CYS 13 HA CYS 13 -5.854 7.166 4.694 114 1HB CYS 13 2HB CYS 13 -5.901 8.557 6.821 115 2HB CYS 13 1HB CYS 13 -7.233 7.539 7.367 116 H TYR 14 H TYR 14 -6.080 4.909 4.760 117 HA TYR 14 HA TYR 14 -8.480 3.723 3.911 118 1HB TYR 14 2HB TYR 14 -5.866 2.952 4.783 119 2HB TYR 14 1HB TYR 14 -7.034 1.868 5.538 120 HD1 TYR 14 1HD TYR 14 -8.617 0.558 4.142 121 HD2 TYR 14 2HD TYR 14 -5.499 2.947 2.404 122 HE1 TYR 14 1HE TYR 14 -8.903 -0.638 1.988 123 HE2 TYR 14 2HE TYR 14 -5.786 1.752 0.248 124 HH TYR 14 HH TYR 14 -6.747 -0.010 -0.760 125 H ARG 15 H ARG 15 -10.060 2.404 5.079 126 HA ARG 15 HA ARG 15 -10.217 2.883 8.024 127 1HB ARG 15 2HB ARG 15 -12.236 3.576 5.878 128 2HB ARG 15 1HB ARG 15 -12.680 3.445 7.580 129 1HG ARG 15 2HG ARG 15 -11.528 5.346 8.171 130 2HG ARG 15 1HG ARG 15 -10.299 5.115 6.927 131 1HD ARG 15 2HD ARG 15 -11.985 5.757 5.190 132 2HD ARG 15 1HD ARG 15 -13.138 6.109 6.493 133 HE ARG 15 HE ARG 15 -10.526 7.528 6.139 134 1HH1 ARG 15 1HH1 ARG 15 -13.001 9.002 5.459 135 2HH1 ARG 15 2HH1 ARG 15 -13.368 9.836 6.933 136 1HH2 ARG 15 1HH2 ARG 15 -11.305 7.846 8.883 137 2HH2 ARG 15 2HH2 ARG 15 -12.408 9.181 8.871 138 H LYS 16 H LYS 16 -9.663 0.543 8.061 139 HA LYS 16 HA LYS 16 -12.063 -1.159 7.496 140 1HB LYS 16 2HB LYS 16 -9.996 -1.222 5.881 141 2HB LYS 16 1HB LYS 16 -9.232 -2.138 7.181 142 1HG LYS 16 2HG LYS 16 -11.384 -3.580 7.150 143 2HG LYS 16 1HG LYS 16 -11.681 -2.847 5.574 144 1HD LYS 16 2HD LYS 16 -9.001 -4.069 6.190 145 2HD LYS 16 1HD LYS 16 -10.347 -5.090 5.680 146 1HE LYS 16 2HE LYS 16 -10.233 -2.781 3.960 147 2HE LYS 16 1HE LYS 16 -8.639 -3.560 4.008 148 1HZ LYS 16 1HZ LYS 16 -11.224 -4.672 3.180 149 2HZ LYS 16 2HZ LYS 16 -10.103 -5.712 3.922 150 3HZ LYS 16 3HZ LYS 16 -9.688 -4.892 2.493 151 H CYS 17 H CYS 17 -12.744 -1.735 9.528 152 HA CYS 17 HA CYS 17 -11.191 -3.423 11.233 153 1HB CYS 17 2HB CYS 17 -10.895 -1.671 13.082 154 2HB CYS 17 1HB CYS 17 -9.840 -1.500 11.681 155 H ARG 18 H ARG 18 -12.543 -4.324 12.813 156 HA ARG 18 HA ARG 18 -15.322 -3.212 12.943 157 1HB ARG 18 2HB ARG 18 -14.123 -5.979 13.231 158 2HB ARG 18 1HB ARG 18 -15.803 -5.627 13.639 159 1HG ARG 18 2HG ARG 18 -16.055 -4.661 11.304 160 2HG ARG 18 1HG ARG 18 -14.467 -5.335 10.939 161 1HD ARG 18 2HD ARG 18 -15.387 -7.593 11.727 162 2HD ARG 18 1HD ARG 18 -16.992 -6.837 11.679 163 HE ARG 18 HE ARG 18 -16.013 -6.137 9.241 164 1HH1 ARG 18 1HH2 ARG 18 -14.081 -8.449 9.510 165 2HH1 ARG 18 2HH2 ARG 18 -14.959 -9.727 8.738 166 1HH2 ARG 18 1HH1 ARG 18 -18.002 -8.068 8.868 167 2HH2 ARG 18 2HH1 ARG 18 -17.181 -9.510 8.374 168 1HN NH2 19 1H ARG 18 -16.194 -2.759 15.033 169 2HN NH2 19 2H ARG 18 -15.327 -2.948 16.480 Start of MODEL 9 1 1H ARG 1 1HT ARG 1 -4.005 -8.830 16.013 2 2H ARG 1 2HT ARG 1 -5.009 -9.801 15.044 3 3H ARG 1 3HT ARG 1 -5.572 -8.308 15.628 4 HA ARG 1 HA ARG 1 -4.512 -7.111 14.040 5 1HB ARG 1 2HB ARG 1 -2.238 -7.828 13.282 6 2HB ARG 1 1HB ARG 1 -2.357 -7.717 15.039 7 1HG ARG 1 2HG ARG 1 -3.167 -10.321 14.499 8 2HG ARG 1 1HG ARG 1 -1.846 -10.055 13.361 9 1HD ARG 1 2HD ARG 1 -1.332 -9.039 16.095 10 2HD ARG 1 1HD ARG 1 -1.454 -10.804 15.958 11 HE ARG 1 HE ARG 1 0.619 -9.136 14.732 12 1HH1 ARG 1 1HH1 ARG 1 1.118 -11.850 15.882 13 2HH1 ARG 1 2HH1 ARG 1 1.313 -12.820 14.461 14 1HH2 ARG 1 1HH2 ARG 1 -0.120 -10.478 12.343 15 2HH2 ARG 1 2HH2 ARG 1 0.611 -12.044 12.457 16 H ARG 2 H ARG 2 -5.882 -7.340 12.299 17 HA ARG 2 HA ARG 2 -5.957 -9.951 10.850 18 1HB ARG 2 2HB ARG 2 -7.782 -7.691 11.414 19 2HB ARG 2 1HB ARG 2 -7.914 -8.361 9.787 20 1HG ARG 2 2HG ARG 2 -9.434 -9.611 11.156 21 2HG ARG 2 1HG ARG 2 -8.044 -10.659 10.872 22 1HD ARG 2 2HD ARG 2 -7.675 -10.802 13.100 23 2HD ARG 2 1HD ARG 2 -7.551 -9.035 13.209 24 HE ARG 2 HE ARG 2 -10.020 -8.958 13.430 25 1HH1 ARG 2 1HH2 ARG 2 -8.445 -11.163 15.223 26 2HH1 ARG 2 2HH2 ARG 2 -9.747 -12.294 15.389 27 1HH2 ARG 2 1HH1 ARG 2 -11.721 -10.784 12.972 28 2HH2 ARG 2 2HH1 ARG 2 -11.601 -12.080 14.115 29 H TRP 3 H TRP 3 -5.713 -9.959 8.539 30 HA TRP 3 HA TRP 3 -3.643 -8.343 7.463 31 1HB TRP 3 2HB TRP 3 -4.530 -9.321 5.280 32 2HB TRP 3 1HB TRP 3 -4.176 -10.501 6.542 33 HD1 TRP 3 HD TRP 3 -7.075 -8.833 4.711 34 HE1 TRP 3 1HE TRP 3 -9.234 -10.159 5.184 35 HE3 TRP 3 3HE TRP 3 -5.356 -12.081 8.259 36 HZ2 TRP 3 2HZ TRP 3 -10.115 -12.313 6.848 37 HZ3 TRP 3 3HZ TRP 3 -6.875 -13.758 9.268 38 HH2 TRP 3 HH TRP 3 -9.250 -13.879 8.568 39 H CYS 4 H CYS 4 -4.456 -6.158 8.116 40 HA CYS 4 HA CYS 4 -6.405 -5.068 6.106 41 1HB CYS 4 2HB CYS 4 -6.449 -5.145 8.964 42 2HB CYS 4 1HB CYS 4 -6.231 -3.464 8.477 43 H PHE 5 H PHE 5 -5.618 -3.374 4.907 44 HA PHE 5 HA PHE 5 -2.859 -2.439 5.425 45 1HB PHE 5 2HB PHE 5 -4.816 -1.750 3.211 46 2HB PHE 5 1HB PHE 5 -3.065 -1.547 3.176 47 HD1 PHE 5 1HD PHE 5 -1.575 -3.443 2.871 48 HD2 PHE 5 2HD PHE 5 -5.831 -3.990 3.094 49 HE1 PHE 5 1HE PHE 5 -1.322 -5.761 2.027 50 HE2 PHE 5 2HE PHE 5 -5.577 -6.308 2.250 51 HZ PHE 5 HZ PHE 5 -3.322 -7.194 1.717 52 H ARG 6 H ARG 6 -2.405 -0.077 5.377 53 HA ARG 6 HA ARG 6 -4.668 1.727 6.017 54 1HB ARG 6 2HB ARG 6 -3.385 0.356 8.018 55 2HB ARG 6 1HB ARG 6 -2.441 1.845 7.955 56 1HG ARG 6 2HG ARG 6 -4.467 3.185 8.208 57 2HG ARG 6 1HG ARG 6 -5.463 1.729 8.171 58 1HD ARG 6 2HD ARG 6 -5.265 2.051 10.478 59 2HD ARG 6 1HD ARG 6 -3.857 1.011 10.185 60 HE ARG 6 HE ARG 6 -2.588 3.244 9.855 61 1HH1 ARG 6 1HH1 ARG 6 -2.825 2.577 12.721 62 2HH1 ARG 6 2HH1 ARG 6 -3.547 4.001 13.392 63 1HH2 ARG 6 1HH2 ARG 6 -4.627 5.218 10.330 64 2HH2 ARG 6 2HH2 ARG 6 -4.567 5.496 12.040 65 H VAL 7 H VAL 7 -4.222 3.770 5.232 66 HA VAL 7 HA VAL 7 -1.429 4.706 4.975 67 HB VAL 7 HB VAL 7 -3.275 4.157 2.629 68 1HG1 VAL 7 1HG1 VAL 7 -0.475 5.278 2.480 69 2HG1 VAL 7 2HG1 VAL 7 -1.884 6.333 2.584 70 3HG1 VAL 7 3HG1 VAL 7 -1.705 5.232 1.218 71 1HG2 VAL 7 1HG2 VAL 7 -1.268 2.763 1.919 72 2HG2 VAL 7 2HG2 VAL 7 -2.143 2.153 3.323 73 3HG2 VAL 7 3HG2 VAL 7 -0.619 3.016 3.540 74 H CYS 8 H CYS 8 -1.867 6.611 6.109 75 HA CYS 8 HA CYS 8 -4.288 8.192 5.457 76 1HB CYS 8 2HB CYS 8 -2.064 8.303 7.502 77 2HB CYS 8 1HB CYS 8 -3.230 9.616 7.342 78 H TYR 9 H TYR 9 -4.173 9.693 3.842 79 HA TYR 9 HA TYR 9 -1.500 10.740 3.026 80 1HB TYR 9 2HB TYR 9 -4.082 10.091 1.769 81 2HB TYR 9 1HB TYR 9 -3.391 11.616 1.212 82 HD1 TYR 9 1HD TYR 9 -0.608 11.349 1.070 83 HD2 TYR 9 2HD TYR 9 -3.558 8.305 0.376 84 HE1 TYR 9 1HE TYR 9 1.008 10.105 -0.341 85 HE2 TYR 9 2HE TYR 9 -1.942 7.061 -1.036 86 HH TYR 9 HH TYR 9 0.076 7.518 -2.356 87 H ARG 10 H ARG 10 -2.496 11.818 5.439 88 HA ARG 10 HA ARG 10 -3.043 13.870 6.460 89 1HB ARG 10 2HB ARG 10 -1.879 14.666 3.775 90 2HB ARG 10 1HB ARG 10 -2.184 15.819 5.076 91 1HG ARG 10 2HG ARG 10 -0.760 14.357 6.576 92 2HG ARG 10 1HG ARG 10 -0.312 13.439 5.136 93 1HD ARG 10 2HD ARG 10 0.293 15.812 4.153 94 2HD ARG 10 1HD ARG 10 0.395 16.268 5.866 95 HE ARG 10 HE ARG 10 1.777 13.879 5.765 96 1HH1 ARG 10 1HH1 ARG 10 2.680 16.964 5.762 97 2HH1 ARG 10 2HH1 ARG 10 4.031 16.825 4.687 98 1HH2 ARG 10 1HH2 ARG 10 3.192 13.634 3.621 99 2HH2 ARG 10 2HH2 ARG 10 4.320 14.941 3.474 100 H GLY 11 H GLY 11 -5.334 12.717 5.520 101 1HA GLY 11 2HA GLY 11 -7.213 14.739 5.298 102 2HA GLY 11 1HA GLY 11 -6.751 14.412 3.627 103 H PHE 12 H PHE 12 -6.427 11.705 3.567 104 HA PHE 12 HA PHE 12 -8.963 10.551 4.658 105 1HB PHE 12 2HB PHE 12 -8.026 10.895 1.832 106 2HB PHE 12 1HB PHE 12 -8.965 9.455 2.230 107 HD1 PHE 12 1HD PHE 12 -11.172 9.832 3.571 108 HD2 PHE 12 2HD PHE 12 -9.127 12.919 1.393 109 HE1 PHE 12 1HE PHE 12 -13.257 11.173 3.514 110 HE2 PHE 12 2HE PHE 12 -11.213 14.260 1.337 111 HZ PHE 12 HZ PHE 12 -13.278 13.388 2.397 112 H CYS 13 H CYS 13 -8.535 8.599 5.614 113 HA CYS 13 HA CYS 13 -5.919 7.278 5.045 114 1HB CYS 13 2HB CYS 13 -7.976 7.040 7.264 115 2HB CYS 13 1HB CYS 13 -6.485 6.099 7.197 116 H TYR 14 H TYR 14 -5.827 5.125 4.395 117 HA TYR 14 HA TYR 14 -8.338 4.031 3.229 118 1HB TYR 14 2HB TYR 14 -5.686 4.328 2.387 119 2HB TYR 14 1HB TYR 14 -5.853 2.601 2.708 120 HD1 TYR 14 1HD TYR 14 -6.502 1.324 0.890 121 HD2 TYR 14 2HD TYR 14 -7.978 5.341 1.252 122 HE1 TYR 14 1HE TYR 14 -7.771 1.046 -1.224 123 HE2 TYR 14 2HE TYR 14 -9.247 5.065 -0.862 124 HH TYR 14 HH TYR 14 -9.726 2.027 -2.334 125 H ARG 15 H ARG 15 -8.747 1.693 3.486 126 HA ARG 15 HA ARG 15 -7.365 0.033 5.360 127 1HB ARG 15 2HB ARG 15 -8.500 0.431 7.353 128 2HB ARG 15 1HB ARG 15 -8.473 2.053 6.670 129 1HG ARG 15 2HG ARG 15 -10.765 1.064 5.555 130 2HG ARG 15 1HG ARG 15 -10.758 0.230 7.108 131 1HD ARG 15 2HD ARG 15 -10.172 3.179 7.047 132 2HD ARG 15 1HD ARG 15 -11.855 2.623 6.940 133 HE ARG 15 HE ARG 15 -10.106 1.535 9.096 134 1HH1 ARG 15 1HH2 ARG 15 -11.498 4.387 9.161 135 2HH1 ARG 15 2HH2 ARG 15 -12.825 4.013 10.208 136 1HH2 ARG 15 1HH1 ARG 15 -12.402 0.581 9.960 137 2HH2 ARG 15 2HH1 ARG 15 -13.337 1.859 10.661 138 H LYS 16 H LYS 16 -8.269 -2.069 5.344 139 HA LYS 16 HA LYS 16 -10.982 -2.660 4.563 140 1HB LYS 16 2HB LYS 16 -10.386 -1.828 2.418 141 2HB LYS 16 1HB LYS 16 -8.794 -2.584 2.479 142 1HG LYS 16 2HG LYS 16 -9.848 -4.815 2.385 143 2HG LYS 16 1HG LYS 16 -11.440 -4.058 2.315 144 1HD LYS 16 2HD LYS 16 -11.207 -4.037 0.071 145 2HD LYS 16 1HD LYS 16 -9.988 -2.781 0.300 146 1HE LYS 16 2HE LYS 16 -8.465 -4.960 0.811 147 2HE LYS 16 1HE LYS 16 -9.625 -5.664 -0.335 148 1HZ LYS 16 1HZ LYS 16 -8.137 -3.123 -0.745 149 2HZ LYS 16 2HZ LYS 16 -9.230 -3.827 -1.838 150 3HZ LYS 16 3HZ LYS 16 -7.760 -4.602 -1.486 151 H CYS 17 H CYS 17 -11.276 -4.612 5.550 152 HA CYS 17 HA CYS 17 -8.939 -6.466 5.787 153 1HB CYS 17 2HB CYS 17 -11.269 -5.672 7.432 154 2HB CYS 17 1HB CYS 17 -10.884 -7.393 7.473 155 H ARG 18 H ARG 18 -9.027 -7.870 4.036 156 HA ARG 18 HA ARG 18 -11.086 -9.854 3.862 157 1HB ARG 18 2HB ARG 18 -11.857 -7.384 2.888 158 2HB ARG 18 1HB ARG 18 -11.325 -8.220 1.429 159 1HG ARG 18 2HG ARG 18 -13.219 -9.429 1.410 160 2HG ARG 18 1HG ARG 18 -12.846 -10.057 3.015 161 1HD ARG 18 2HD ARG 18 -15.058 -8.810 2.864 162 2HD ARG 18 1HD ARG 18 -13.938 -8.152 4.073 163 HE ARG 18 HE ARG 18 -13.373 -6.884 1.593 164 1HH1 ARG 18 1HH1 ARG 18 -16.480 -7.337 2.646 165 2HH1 ARG 18 2HH1 ARG 18 -16.839 -5.666 2.929 166 1HH2 ARG 18 1HH2 ARG 18 -13.558 -4.618 2.522 167 2HH2 ARG 18 2HH2 ARG 18 -15.185 -4.127 2.859 168 1HN NH2 19 1H ARG 18 -8.762 -7.981 1.834 169 2HN NH2 19 2H ARG 18 -8.051 -9.341 1.111 Start of MODEL 10 1 1H ARG 1 1HT ARG 1 -0.009 -8.129 7.781 2 2H ARG 1 2HT ARG 1 0.858 -7.368 6.534 3 3H ARG 1 3HT ARG 1 0.011 -8.808 6.227 4 HA ARG 1 HA ARG 1 -1.528 -6.526 7.239 5 1HB ARG 1 2HB ARG 1 0.147 -5.711 5.526 6 2HB ARG 1 1HB ARG 1 -0.587 -6.825 4.371 7 1HG ARG 1 2HG ARG 1 -2.463 -5.547 4.129 8 2HG ARG 1 1HG ARG 1 -2.481 -5.072 5.827 9 1HD ARG 1 2HD ARG 1 -1.817 -3.042 4.968 10 2HD ARG 1 1HD ARG 1 -0.213 -3.802 4.976 11 HE ARG 1 HE ARG 1 -1.776 -4.439 2.591 12 1HH1 ARG 1 1HH2 ARG 1 -0.506 -1.592 3.870 13 2HH1 ARG 1 2HH2 ARG 1 0.504 -1.230 2.510 14 1HH2 ARG 1 1HH1 ARG 1 -0.091 -4.258 0.927 15 2HH2 ARG 1 2HH1 ARG 1 0.739 -2.739 0.843 16 H ARG 2 H ARG 2 -3.553 -7.403 7.372 17 HA ARG 2 HA ARG 2 -4.537 -9.136 5.171 18 1HB ARG 2 2HB ARG 2 -3.558 -10.053 7.713 19 2HB ARG 2 1HB ARG 2 -5.293 -10.359 7.631 20 1HG ARG 2 2HG ARG 2 -5.099 -11.756 5.775 21 2HG ARG 2 1HG ARG 2 -3.573 -11.033 5.266 22 1HD ARG 2 2HD ARG 2 -2.404 -12.586 6.428 23 2HD ARG 2 1HD ARG 2 -3.297 -12.197 7.911 24 HE ARG 2 HE ARG 2 -5.183 -13.622 6.720 25 1HH1 ARG 2 1HH1 ARG 2 -2.357 -14.173 5.138 26 2HH1 ARG 2 2HH1 ARG 2 -2.207 -15.849 5.551 27 1HH2 ARG 2 1HH2 ARG 2 -4.751 -15.770 7.906 28 2HH2 ARG 2 2HH2 ARG 2 -3.562 -16.753 7.117 29 H TRP 3 H TRP 3 -6.530 -8.328 4.669 30 HA TRP 3 HA TRP 3 -8.690 -7.404 4.948 31 1HB TRP 3 2HB TRP 3 -8.296 -8.016 7.884 32 2HB TRP 3 1HB TRP 3 -9.800 -8.026 6.964 33 HD1 TRP 3 HD TRP 3 -8.226 -10.496 8.615 34 HE1 TRP 3 1HE TRP 3 -8.003 -12.732 7.350 35 HE3 TRP 3 3HE TRP 3 -8.957 -8.878 3.826 36 HZ2 TRP 3 2HZ TRP 3 -8.120 -13.704 4.663 37 HZ3 TRP 3 3HZ TRP 3 -8.896 -10.478 1.936 38 HH2 TRP 3 HH TRP 3 -8.479 -12.888 2.347 39 H CYS 4 H CYS 4 -9.008 -5.220 4.877 40 HA CYS 4 HA CYS 4 -8.963 -2.928 5.556 41 1HB CYS 4 2HB CYS 4 -9.292 -4.444 7.801 42 2HB CYS 4 1HB CYS 4 -7.783 -3.617 8.187 43 H PHE 5 H PHE 5 -7.412 -1.360 5.235 44 HA PHE 5 HA PHE 5 -4.544 -2.225 5.407 45 1HB PHE 5 2HB PHE 5 -5.829 -0.069 3.700 46 2HB PHE 5 1HB PHE 5 -4.194 -0.711 3.539 47 HD1 PHE 5 1HD PHE 5 -3.914 -3.197 2.991 48 HD2 PHE 5 2HD PHE 5 -7.653 -1.115 2.618 49 HE1 PHE 5 1HE PHE 5 -4.764 -4.989 1.502 50 HE2 PHE 5 2HE PHE 5 -8.502 -2.907 1.128 51 HZ PHE 5 HZ PHE 5 -7.057 -4.844 0.570 52 H ARG 6 H ARG 6 -3.695 0.568 4.954 53 HA ARG 6 HA ARG 6 -4.718 2.304 7.012 54 1HB ARG 6 2HB ARG 6 -3.878 0.611 8.512 55 2HB ARG 6 1HB ARG 6 -2.349 0.518 7.638 56 1HG ARG 6 2HG ARG 6 -1.537 2.455 8.570 57 2HG ARG 6 1HG ARG 6 -3.135 3.194 8.684 58 1HD ARG 6 2HD ARG 6 -2.595 2.738 10.944 59 2HD ARG 6 1HD ARG 6 -3.582 1.335 10.488 60 HE ARG 6 HE ARG 6 -1.110 0.477 9.767 61 1HH1 ARG 6 1HH1 ARG 6 -2.770 0.772 12.631 62 2HH1 ARG 6 2HH1 ARG 6 -1.390 0.639 13.668 63 1HH2 ARG 6 1HH2 ARG 6 0.909 0.868 11.082 64 2HH2 ARG 6 2HH2 ARG 6 0.693 0.692 12.791 65 H VAL 7 H VAL 7 -4.327 4.011 5.568 66 HA VAL 7 HA VAL 7 -1.518 4.875 5.296 67 HB VAL 7 HB VAL 7 -3.289 3.991 3.007 68 1HG1 VAL 7 1HG1 VAL 7 -1.392 4.934 1.567 69 2HG1 VAL 7 2HG1 VAL 7 -0.899 5.843 2.995 70 3HG1 VAL 7 3HG1 VAL 7 -2.487 6.118 2.281 71 1HG2 VAL 7 1HG2 VAL 7 -0.626 3.220 4.161 72 2HG2 VAL 7 2HG2 VAL 7 -0.917 2.971 2.439 73 3HG2 VAL 7 3HG2 VAL 7 -1.953 2.186 3.631 74 H CYS 8 H CYS 8 -2.182 6.768 6.438 75 HA CYS 8 HA CYS 8 -4.476 8.350 5.507 76 1HB CYS 8 2HB CYS 8 -2.327 8.595 7.614 77 2HB CYS 8 1HB CYS 8 -3.442 9.923 7.297 78 H TYR 9 H TYR 9 -4.303 9.715 3.783 79 HA TYR 9 HA TYR 9 -1.610 10.639 2.913 80 1HB TYR 9 2HB TYR 9 -3.303 9.512 1.400 81 2HB TYR 9 1HB TYR 9 -4.321 10.939 1.590 82 HD1 TYR 9 1HD TYR 9 -0.915 9.843 0.515 83 HD2 TYR 9 2HD TYR 9 -3.954 12.870 0.286 84 HE1 TYR 9 1HE TYR 9 0.377 11.005 -1.253 85 HE2 TYR 9 2HE TYR 9 -2.661 14.033 -1.484 86 HH TYR 9 HH TYR 9 -0.152 14.131 -2.161 87 H ARG 10 H ARG 10 -2.575 11.868 5.289 88 HA ARG 10 HA ARG 10 -2.755 14.046 6.172 89 1HB ARG 10 2HB ARG 10 -1.513 14.212 3.642 90 2HB ARG 10 1HB ARG 10 -2.730 15.490 3.658 91 1HG ARG 10 2HG ARG 10 -0.569 15.040 5.739 92 2HG ARG 10 1HG ARG 10 -0.641 16.361 4.573 93 1HD ARG 10 2HD ARG 10 -2.067 17.546 5.882 94 2HD ARG 10 1HD ARG 10 -3.110 16.132 6.137 95 HE ARG 10 HE ARG 10 -1.315 15.366 7.803 96 1HH1 ARG 10 1HH2 ARG 10 -2.865 18.293 7.856 97 2HH1 ARG 10 2HH2 ARG 10 -1.752 19.088 8.919 98 1HH2 ARG 10 1HH1 ARG 10 0.602 16.546 8.785 99 2HH2 ARG 10 2HH1 ARG 10 0.212 18.099 9.444 100 H GLY 11 H GLY 11 -5.141 12.634 5.697 101 1HA GLY 11 2HA GLY 11 -7.239 14.228 6.074 102 2HA GLY 11 1HA GLY 11 -6.977 14.540 4.357 103 H PHE 12 H PHE 12 -6.201 11.929 3.563 104 HA PHE 12 HA PHE 12 -8.798 10.475 3.929 105 1HB PHE 12 2HB PHE 12 -7.749 11.478 1.672 106 2HB PHE 12 1HB PHE 12 -6.911 9.926 1.679 107 HD1 PHE 12 1HD PHE 12 -8.794 8.053 2.792 108 HD2 PHE 12 2HD PHE 12 -9.529 11.366 0.159 109 HE1 PHE 12 1HE PHE 12 -10.848 6.937 1.964 110 HE2 PHE 12 2HE PHE 12 -11.583 10.249 -0.671 111 HZ PHE 12 HZ PHE 12 -12.242 8.035 0.232 112 H CYS 13 H CYS 13 -8.640 8.577 5.054 113 HA CYS 13 HA CYS 13 -5.964 7.218 5.170 114 1HB CYS 13 2HB CYS 13 -8.249 7.410 7.159 115 2HB CYS 13 1HB CYS 13 -6.803 6.429 7.404 116 H TYR 14 H TYR 14 -5.914 5.105 4.493 117 HA TYR 14 HA TYR 14 -8.215 3.926 3.187 118 1HB TYR 14 2HB TYR 14 -5.387 3.572 3.409 119 2HB TYR 14 1HB TYR 14 -6.152 2.025 3.773 120 HD1 TYR 14 1HD TYR 14 -7.192 0.728 2.072 121 HD2 TYR 14 2HD TYR 14 -5.990 4.771 1.264 122 HE1 TYR 14 1HE TYR 14 -7.649 0.381 -0.341 123 HE2 TYR 14 2HE TYR 14 -6.446 4.425 -1.150 124 HH TYR 14 HH TYR 14 -8.271 2.015 -2.345 125 H ARG 15 H ARG 15 -9.854 2.869 4.229 126 HA ARG 15 HA ARG 15 -9.227 1.130 6.551 127 1HB ARG 15 2HB ARG 15 -10.175 3.790 6.773 128 2HB ARG 15 1HB ARG 15 -11.553 2.746 7.131 129 1HG ARG 15 2HG ARG 15 -10.593 2.817 9.229 130 2HG ARG 15 1HG ARG 15 -9.713 1.441 8.563 131 1HD ARG 15 2HD ARG 15 -7.737 2.594 8.464 132 2HD ARG 15 1HD ARG 15 -8.534 4.103 7.975 133 HE ARG 15 HE ARG 15 -9.162 3.281 10.714 134 1HH1 ARG 15 1HH1 ARG 15 -6.375 4.284 9.095 135 2HH1 ARG 15 2HH1 ARG 15 -6.076 5.656 10.109 136 1HH2 ARG 15 1HH2 ARG 15 -9.070 5.365 11.835 137 2HH2 ARG 15 2HH2 ARG 15 -7.602 6.268 11.661 138 H LYS 16 H LYS 16 -9.869 -0.368 4.687 139 HA LYS 16 HA LYS 16 -12.857 -0.533 4.438 140 1HB LYS 16 2HB LYS 16 -10.812 -0.324 2.515 141 2HB LYS 16 1HB LYS 16 -11.329 -2.009 2.457 142 1HG LYS 16 2HG LYS 16 -13.667 -0.386 2.690 143 2HG LYS 16 1HG LYS 16 -12.669 0.285 1.399 144 1HD LYS 16 2HD LYS 16 -12.556 -1.878 0.293 145 2HD LYS 16 1HD LYS 16 -13.415 -2.644 1.630 146 1HE LYS 16 2HE LYS 16 -14.860 -0.331 0.537 147 2HE LYS 16 1HE LYS 16 -14.628 -1.637 -0.644 148 1HZ LYS 16 1HZ LYS 16 -15.658 -1.965 2.126 149 2HZ LYS 16 2HZ LYS 16 -15.404 -3.222 1.012 150 3HZ LYS 16 3HZ LYS 16 -16.592 -2.046 0.713 151 H CYS 17 H CYS 17 -13.587 -2.174 5.733 152 HA CYS 17 HA CYS 17 -12.754 -4.894 5.414 153 1HB CYS 17 2HB CYS 17 -11.614 -5.053 7.700 154 2HB CYS 17 1HB CYS 17 -10.697 -4.218 6.446 155 H ARG 18 H ARG 18 -14.099 -6.301 6.648 156 HA ARG 18 HA ARG 18 -16.071 -6.873 7.822 157 1HB ARG 18 2HB ARG 18 -14.521 -4.884 9.364 158 2HB ARG 18 1HB ARG 18 -16.207 -5.038 9.858 159 1HG ARG 18 2HG ARG 18 -15.274 -7.673 9.438 160 2HG ARG 18 1HG ARG 18 -14.012 -6.845 10.352 161 1HD ARG 18 2HD ARG 18 -15.601 -6.187 12.072 162 2HD ARG 18 1HD ARG 18 -16.953 -6.834 11.121 163 HE ARG 18 HE ARG 18 -14.737 -8.686 11.823 164 1HH1 ARG 18 1HH1 ARG 18 -17.350 -9.629 10.697 165 2HH1 ARG 18 2HH1 ARG 18 -18.180 -10.177 12.116 166 1HH2 ARG 18 1HH2 ARG 18 -16.073 -8.514 14.312 167 2HH2 ARG 18 2HH2 ARG 18 -17.455 -9.545 14.163 168 1HN NH2 19 1H ARG 18 -17.138 -5.828 5.707 169 2HN NH2 19 2H ARG 18 -18.193 -4.528 5.986 Start of MODEL 11 1 1H ARG 1 1HT ARG 1 -5.772 -9.167 13.974 2 2H ARG 1 2HT ARG 1 -5.549 -7.634 14.673 3 3H ARG 1 3HT ARG 1 -4.332 -8.312 13.700 4 HA ARG 1 HA ARG 1 -6.929 -7.163 12.875 5 1HB ARG 1 2HB ARG 1 -4.114 -6.527 12.867 6 2HB ARG 1 1HB ARG 1 -4.705 -6.594 11.206 7 1HG ARG 1 2HG ARG 1 -5.855 -4.672 11.455 8 2HG ARG 1 1HG ARG 1 -6.604 -5.242 12.946 9 1HD ARG 1 2HD ARG 1 -5.161 -3.192 13.266 10 2HD ARG 1 1HD ARG 1 -4.627 -4.579 14.236 11 HE ARG 1 HE ARG 1 -2.660 -4.594 12.940 12 1HH1 ARG 1 1HH1 ARG 1 -4.990 -2.549 11.514 13 2HH1 ARG 1 2HH1 ARG 1 -4.186 -2.451 9.983 14 1HH2 ARG 1 1HH2 ARG 1 -1.730 -4.750 10.827 15 2HH2 ARG 1 2HH2 ARG 1 -2.340 -3.697 9.594 16 H ARG 2 H ARG 2 -7.491 -7.529 10.585 17 HA ARG 2 HA ARG 2 -6.356 -10.057 9.441 18 1HB ARG 2 2HB ARG 2 -9.231 -9.201 9.864 19 2HB ARG 2 1HB ARG 2 -8.783 -10.530 8.796 20 1HG ARG 2 2HG ARG 2 -7.716 -11.710 10.648 21 2HG ARG 2 1HG ARG 2 -8.043 -10.356 11.731 22 1HD ARG 2 2HD ARG 2 -9.965 -11.475 12.245 23 2HD ARG 2 1HD ARG 2 -10.548 -10.919 10.663 24 HE ARG 2 HE ARG 2 -9.153 -13.105 9.914 25 1HH1 ARG 2 1HH1 ARG 2 -12.212 -12.863 10.782 26 2HH1 ARG 2 2HH1 ARG 2 -12.364 -14.372 11.620 27 1HH2 ARG 2 1HH2 ARG 2 -8.947 -14.944 11.759 28 2HH2 ARG 2 2HH2 ARG 2 -10.516 -15.550 12.172 29 H TRP 3 H TRP 3 -5.324 -9.249 7.628 30 HA TRP 3 HA TRP 3 -4.984 -7.954 5.662 31 1HB TRP 3 2HB TRP 3 -7.900 -8.696 5.303 32 2HB TRP 3 1HB TRP 3 -6.668 -8.533 4.050 33 HD1 TRP 3 HD TRP 3 -4.600 -10.355 4.183 34 HE1 TRP 3 1HE TRP 3 -4.669 -12.836 4.878 35 HE3 TRP 3 3HE TRP 3 -9.030 -10.437 6.720 36 HZ2 TRP 3 2HZ TRP 3 -6.377 -14.617 6.322 37 HZ3 TRP 3 3HZ TRP 3 -9.854 -12.538 7.744 38 HH2 TRP 3 HH TRP 3 -8.534 -14.628 7.548 39 H CYS 4 H CYS 4 -4.859 -5.861 6.841 40 HA CYS 4 HA CYS 4 -7.190 -4.107 6.172 41 1HB CYS 4 2HB CYS 4 -5.624 -4.205 8.773 42 2HB CYS 4 1HB CYS 4 -6.915 -3.063 8.405 43 H PHE 5 H PHE 5 -6.365 -2.608 4.771 44 HA PHE 5 HA PHE 5 -3.493 -1.897 4.863 45 1HB PHE 5 2HB PHE 5 -5.737 -0.984 3.035 46 2HB PHE 5 1HB PHE 5 -4.006 -0.848 2.723 47 HD1 PHE 5 1HD PHE 5 -2.623 -2.975 2.533 48 HD2 PHE 5 2HD PHE 5 -6.919 -2.980 2.530 49 HE1 PHE 5 1HE PHE 5 -2.619 -5.251 1.550 50 HE2 PHE 5 2HE PHE 5 -6.915 -5.257 1.547 51 HZ PHE 5 HZ PHE 5 -4.766 -6.393 1.057 52 H ARG 6 H ARG 6 -2.833 -0.156 6.054 53 HA ARG 6 HA ARG 6 -4.834 1.998 6.649 54 1HB ARG 6 2HB ARG 6 -3.781 0.459 8.461 55 2HB ARG 6 1HB ARG 6 -2.312 1.399 8.195 56 1HG ARG 6 2HG ARG 6 -4.294 3.338 8.403 57 2HG ARG 6 1HG ARG 6 -4.755 2.144 9.617 58 1HD ARG 6 2HD ARG 6 -3.074 2.817 10.977 59 2HD ARG 6 1HD ARG 6 -1.885 2.592 9.679 60 HE ARG 6 HE ARG 6 -3.454 4.933 9.142 61 1HH1 ARG 6 1HH2 ARG 6 -1.729 4.049 11.907 62 2HH1 ARG 6 2HH2 ARG 6 -0.677 5.425 11.894 63 1HH2 ARG 6 1HH1 ARG 6 -1.782 6.574 8.815 64 2HH2 ARG 6 2HH1 ARG 6 -0.708 6.856 10.144 65 H VAL 7 H VAL 7 -4.416 3.768 5.377 66 HA VAL 7 HA VAL 7 -1.607 4.740 5.185 67 HB VAL 7 HB VAL 7 -3.468 3.970 2.931 68 1HG1 VAL 7 1HG1 VAL 7 -1.183 5.067 1.778 69 2HG1 VAL 7 2HG1 VAL 7 -1.588 6.204 3.064 70 3HG1 VAL 7 3HG1 VAL 7 -2.779 5.816 1.822 71 1HG2 VAL 7 1HG2 VAL 7 -1.222 2.957 2.150 72 2HG2 VAL 7 2HG2 VAL 7 -2.018 2.187 3.523 73 3HG2 VAL 7 3HG2 VAL 7 -0.655 3.276 3.789 74 H CYS 8 H CYS 8 -1.890 6.744 6.124 75 HA CYS 8 HA CYS 8 -4.354 8.305 5.527 76 1HB CYS 8 2HB CYS 8 -2.135 8.361 7.560 77 2HB CYS 8 1HB CYS 8 -3.136 9.793 7.323 78 H TYR 9 H TYR 9 -4.226 9.650 3.779 79 HA TYR 9 HA TYR 9 -1.576 10.667 2.893 80 1HB TYR 9 2HB TYR 9 -3.687 9.593 1.572 81 2HB TYR 9 1HB TYR 9 -4.099 11.304 1.454 82 HD1 TYR 9 1HD TYR 9 -2.849 12.800 0.064 83 HD2 TYR 9 2HD TYR 9 -1.475 8.781 0.711 84 HE1 TYR 9 1HE TYR 9 -1.168 13.084 -1.738 85 HE2 TYR 9 2HE TYR 9 0.206 9.066 -1.090 86 HH TYR 9 HH TYR 9 1.023 10.417 -2.643 87 H ARG 10 H ARG 10 -2.628 11.789 5.331 88 HA ARG 10 HA ARG 10 -2.882 13.926 6.290 89 1HB ARG 10 2HB ARG 10 -1.162 14.298 4.395 90 2HB ARG 10 1HB ARG 10 -2.509 14.980 3.483 91 1HG ARG 10 2HG ARG 10 -1.206 16.713 4.732 92 2HG ARG 10 1HG ARG 10 -2.901 16.644 5.218 93 1HD ARG 10 2HD ARG 10 -1.081 14.859 6.741 94 2HD ARG 10 1HD ARG 10 -0.859 16.599 7.011 95 HE ARG 10 HE ARG 10 -3.136 15.074 7.893 96 1HH1 ARG 10 1HH2 ARG 10 -2.047 17.930 8.610 97 2HH1 ARG 10 2HH2 ARG 10 -3.462 18.870 8.270 98 1HH2 ARG 10 1HH1 ARG 10 -5.045 16.333 6.513 99 2HH2 ARG 10 2HH1 ARG 10 -5.159 17.965 7.083 100 H GLY 11 H GLY 11 -5.255 12.634 5.765 101 1HA GLY 11 2HA GLY 11 -7.335 14.252 5.996 102 2HA GLY 11 1HA GLY 11 -6.978 14.558 4.295 103 H PHE 12 H PHE 12 -6.189 11.892 3.601 104 HA PHE 12 HA PHE 12 -8.832 10.490 3.851 105 1HB PHE 12 2HB PHE 12 -7.679 11.527 1.628 106 2HB PHE 12 1HB PHE 12 -6.965 9.914 1.608 107 HD1 PHE 12 1HD PHE 12 -8.117 8.506 0.156 108 HD2 PHE 12 2HD PHE 12 -10.330 11.257 2.601 109 HE1 PHE 12 1HE PHE 12 -10.242 7.575 -0.720 110 HE2 PHE 12 2HE PHE 12 -12.456 10.327 1.725 111 HZ PHE 12 HZ PHE 12 -12.412 8.485 0.064 112 H CYS 13 H CYS 13 -8.560 8.793 5.263 113 HA CYS 13 HA CYS 13 -5.971 7.285 5.193 114 1HB CYS 13 2HB CYS 13 -8.149 7.631 7.276 115 2HB CYS 13 1HB CYS 13 -6.776 6.543 7.475 116 H TYR 14 H TYR 14 -6.020 5.150 4.575 117 HA TYR 14 HA TYR 14 -8.611 4.023 3.677 118 1HB TYR 14 2HB TYR 14 -5.874 3.958 2.888 119 2HB TYR 14 1HB TYR 14 -6.337 2.305 3.296 120 HD1 TYR 14 1HD TYR 14 -8.519 5.026 1.979 121 HD2 TYR 14 2HD TYR 14 -6.563 1.289 1.163 122 HE1 TYR 14 1HE TYR 14 -9.761 4.842 -0.160 123 HE2 TYR 14 2HE TYR 14 -7.805 1.106 -0.976 124 HH TYR 14 HH TYR 14 -9.741 1.932 -2.053 125 H ARG 15 H ARG 15 -9.695 2.519 4.885 126 HA ARG 15 HA ARG 15 -8.197 0.755 6.746 127 1HB ARG 15 2HB ARG 15 -8.735 2.805 8.005 128 2HB ARG 15 1HB ARG 15 -10.432 2.648 7.550 129 1HG ARG 15 2HG ARG 15 -9.097 0.330 8.896 130 2HG ARG 15 1HG ARG 15 -9.572 1.716 9.879 131 1HD ARG 15 2HD ARG 15 -11.818 1.335 8.325 132 2HD ARG 15 1HD ARG 15 -11.266 -0.328 8.604 133 HE ARG 15 HE ARG 15 -11.132 0.340 11.073 134 1HH1 ARG 15 1HH1 ARG 15 -13.913 0.355 9.448 135 2HH1 ARG 15 2HH1 ARG 15 -14.714 1.599 10.347 136 1HH2 ARG 15 1HH2 ARG 15 -11.836 2.647 11.971 137 2HH2 ARG 15 2HH2 ARG 15 -13.538 2.897 11.776 138 H LYS 16 H LYS 16 -8.920 -1.027 5.469 139 HA LYS 16 HA LYS 16 -11.836 -1.635 5.740 140 1HB LYS 16 2HB LYS 16 -10.411 -0.907 3.382 141 2HB LYS 16 1HB LYS 16 -10.799 -2.622 3.249 142 1HG LYS 16 2HG LYS 16 -13.093 -1.319 4.319 143 2HG LYS 16 1HG LYS 16 -12.552 -0.376 2.929 144 1HD LYS 16 2HD LYS 16 -13.031 -3.371 2.927 145 2HD LYS 16 1HD LYS 16 -14.127 -2.165 2.253 146 1HE LYS 16 2HE LYS 16 -11.263 -2.167 1.343 147 2HE LYS 16 1HE LYS 16 -12.386 -3.362 0.665 148 1HZ LYS 16 1HZ LYS 16 -13.637 -1.778 -0.315 149 2HZ LYS 16 2HZ LYS 16 -12.201 -0.872 -0.252 150 3HZ LYS 16 3HZ LYS 16 -13.401 -0.651 0.931 151 H CYS 17 H CYS 17 -12.019 -3.604 6.722 152 HA CYS 17 HA CYS 17 -9.776 -5.570 6.386 153 1HB CYS 17 2HB CYS 17 -11.724 -5.052 8.655 154 2HB CYS 17 1HB CYS 17 -10.538 -6.358 8.644 155 H ARG 18 H ARG 18 -10.679 -6.713 4.600 156 HA ARG 18 HA ARG 18 -13.300 -8.072 5.149 157 1HB ARG 18 2HB ARG 18 -12.139 -6.649 2.823 158 2HB ARG 18 1HB ARG 18 -12.993 -8.144 2.439 159 1HG ARG 18 2HG ARG 18 -14.924 -7.297 3.831 160 2HG ARG 18 1HG ARG 18 -14.084 -5.750 3.937 161 1HD ARG 18 2HD ARG 18 -14.033 -5.679 1.414 162 2HD ARG 18 1HD ARG 18 -15.075 -7.116 1.414 163 HE ARG 18 HE ARG 18 -16.051 -4.960 3.137 164 1HH1 ARG 18 1HH2 ARG 18 -15.675 -4.227 0.099 165 2HH1 ARG 18 2HH2 ARG 18 -17.303 -4.449 -0.448 166 1HH2 ARG 18 1HH1 ARG 18 -18.303 -6.167 2.394 167 2HH2 ARG 18 2HH1 ARG 18 -18.791 -5.548 0.851 168 1HN NH2 19 1H ARG 18 -10.541 -8.581 2.867 169 2HN NH2 19 2H ARG 18 -10.324 -10.220 3.251 Start of MODEL 12 1 1H ARG 1 1HT ARG 1 -10.187 -15.123 2.357 2 2H ARG 1 2HT ARG 1 -10.881 -15.074 3.907 3 3H ARG 1 3HT ARG 1 -9.380 -14.331 3.621 4 HA ARG 1 HA ARG 1 -10.765 -12.979 1.854 5 1HB ARG 1 2HB ARG 1 -12.746 -14.385 2.258 6 2HB ARG 1 1HB ARG 1 -12.729 -13.936 3.963 7 1HG ARG 1 2HG ARG 1 -13.239 -11.650 3.460 8 2HG ARG 1 1HG ARG 1 -12.945 -11.897 1.738 9 1HD ARG 1 2HD ARG 1 -14.868 -13.788 2.197 10 2HD ARG 1 1HD ARG 1 -15.360 -12.513 3.330 11 HE ARG 1 HE ARG 1 -14.630 -11.639 0.599 12 1HH1 ARG 1 1HH2 ARG 1 -17.193 -13.283 0.645 13 2HH1 ARG 1 2HH2 ARG 1 -18.385 -12.042 0.846 14 1HH2 ARG 1 1HH1 ARG 1 -16.096 -9.638 1.850 15 2HH2 ARG 1 2HH1 ARG 1 -17.764 -9.978 1.529 16 H ARG 2 H ARG 2 -9.881 -11.031 2.413 17 HA ARG 2 HA ARG 2 -10.528 -9.627 4.827 18 1HB ARG 2 2HB ARG 2 -8.618 -11.676 5.095 19 2HB ARG 2 1HB ARG 2 -7.693 -10.174 5.095 20 1HG ARG 2 2HG ARG 2 -8.999 -9.282 6.914 21 2HG ARG 2 1HG ARG 2 -10.142 -10.620 6.819 22 1HD ARG 2 2HD ARG 2 -7.650 -11.868 7.123 23 2HD ARG 2 1HD ARG 2 -7.607 -10.492 8.242 24 HE ARG 2 HE ARG 2 -10.169 -11.818 8.356 25 1HH1 ARG 2 1HH2 ARG 2 -7.279 -11.191 9.963 26 2HH1 ARG 2 2HH2 ARG 2 -7.422 -12.500 11.089 27 1HH2 ARG 2 1HH1 ARG 2 -10.194 -13.887 9.532 28 2HH2 ARG 2 2HH1 ARG 2 -9.073 -14.026 10.846 29 H TRP 3 H TRP 3 -10.785 -8.125 3.022 30 HA TRP 3 HA TRP 3 -8.234 -7.058 1.878 31 1HB TRP 3 2HB TRP 3 -11.013 -6.259 1.032 32 2HB TRP 3 1HB TRP 3 -9.547 -6.359 0.058 33 HD1 TRP 3 HD TRP 3 -12.531 -7.946 -0.215 34 HE1 TRP 3 1HE TRP 3 -12.404 -10.482 -0.658 35 HE3 TRP 3 3HE TRP 3 -7.731 -8.858 1.261 36 HZ2 TRP 3 2HZ TRP 3 -10.514 -12.613 -0.410 37 HZ3 TRP 3 3HZ TRP 3 -6.791 -11.149 1.147 38 HH2 TRP 3 HH TRP 3 -8.177 -13.027 0.311 39 H CYS 4 H CYS 4 -7.632 -5.810 3.775 40 HA CYS 4 HA CYS 4 -9.280 -3.331 4.112 41 1HB CYS 4 2HB CYS 4 -8.141 -5.194 6.213 42 2HB CYS 4 1HB CYS 4 -8.717 -3.570 6.585 43 H PHE 5 H PHE 5 -8.042 -1.478 4.215 44 HA PHE 5 HA PHE 5 -5.070 -1.799 4.481 45 1HB PHE 5 2HB PHE 5 -6.762 -0.256 2.505 46 2HB PHE 5 1HB PHE 5 -5.059 0.122 2.760 47 HD1 PHE 5 1HD PHE 5 -7.448 -2.286 1.385 48 HD2 PHE 5 2HD PHE 5 -3.303 -1.543 2.233 49 HE1 PHE 5 1HE PHE 5 -6.807 -4.158 -0.110 50 HE2 PHE 5 2HE PHE 5 -2.662 -3.415 0.738 51 HZ PHE 5 HZ PHE 5 -4.414 -4.722 -0.434 52 H ARG 6 H ARG 6 -4.114 0.566 4.820 53 HA ARG 6 HA ARG 6 -5.852 2.454 6.226 54 1HB ARG 6 2HB ARG 6 -4.750 2.079 8.426 55 2HB ARG 6 1HB ARG 6 -5.607 0.640 7.872 56 1HG ARG 6 2HG ARG 6 -3.142 0.263 6.741 57 2HG ARG 6 1HG ARG 6 -2.714 1.075 8.248 58 1HD ARG 6 2HD ARG 6 -4.638 -0.747 9.070 59 2HD ARG 6 1HD ARG 6 -3.728 -1.647 7.841 60 HE ARG 6 HE ARG 6 -1.878 -1.616 9.302 61 1HH1 ARG 6 1HH1 ARG 6 -4.244 0.727 10.192 62 2HH1 ARG 6 2HH1 ARG 6 -3.316 1.356 11.512 63 1HH2 ARG 6 1HH2 ARG 6 -0.603 -0.727 10.952 64 2HH2 ARG 6 2HH2 ARG 6 -1.258 0.534 11.943 65 H VAL 7 H VAL 7 -4.661 3.634 4.422 66 HA VAL 7 HA VAL 7 -1.892 4.413 5.280 67 HB VAL 7 HB VAL 7 -3.260 4.202 2.585 68 1HG1 VAL 7 1HG1 VAL 7 -1.057 5.932 3.451 69 2HG1 VAL 7 2HG1 VAL 7 -1.986 5.964 1.952 70 3HG1 VAL 7 3HG1 VAL 7 -0.611 4.871 2.115 71 1HG2 VAL 7 1HG2 VAL 7 -2.338 2.115 3.424 72 2HG2 VAL 7 2HG2 VAL 7 -0.820 2.909 3.841 73 3HG2 VAL 7 3HG2 VAL 7 -1.277 2.715 2.150 74 H CYS 8 H CYS 8 -2.597 6.160 6.623 75 HA CYS 8 HA CYS 8 -4.520 8.147 5.825 76 1HB CYS 8 2HB CYS 8 -2.374 7.837 7.892 77 2HB CYS 8 1HB CYS 8 -3.074 9.437 7.653 78 H TYR 9 H TYR 9 -4.280 9.838 4.429 79 HA TYR 9 HA TYR 9 -1.568 10.945 3.906 80 1HB TYR 9 2HB TYR 9 -2.704 9.000 2.309 81 2HB TYR 9 1HB TYR 9 -3.180 10.486 1.488 82 HD1 TYR 9 1HD TYR 9 -1.724 11.176 -0.184 83 HD2 TYR 9 2HD TYR 9 -0.134 9.229 3.299 84 HE1 TYR 9 1HE TYR 9 0.568 11.407 -1.102 85 HE2 TYR 9 2HE TYR 9 2.158 9.459 2.382 86 HH TYR 9 HH TYR 9 2.987 9.780 -0.430 87 H ARG 10 H ARG 10 -2.100 13.013 4.617 88 HA ARG 10 HA ARG 10 -3.056 15.161 4.519 89 1HB ARG 10 2HB ARG 10 -2.974 14.048 1.937 90 2HB ARG 10 1HB ARG 10 -4.587 14.746 2.086 91 1HG ARG 10 2HG ARG 10 -2.023 16.219 2.755 92 2HG ARG 10 1HG ARG 10 -2.892 16.378 1.228 93 1HD ARG 10 2HD ARG 10 -4.952 17.005 2.631 94 2HD ARG 10 1HD ARG 10 -3.826 17.192 3.991 95 HE ARG 10 HE ARG 10 -3.620 18.727 1.428 96 1HH1 ARG 10 1HH2 ARG 10 -1.624 18.035 3.941 97 2HH1 ARG 10 2HH2 ARG 10 -1.469 19.652 4.541 98 1HH2 ARG 10 1HH1 ARG 10 -4.015 20.918 2.555 99 2HH2 ARG 10 2HH1 ARG 10 -2.822 21.284 3.758 100 H GLY 11 H GLY 11 -4.498 13.018 5.894 101 1HA GLY 11 2HA GLY 11 -6.565 13.098 7.083 102 2HA GLY 11 1HA GLY 11 -7.162 14.279 5.917 103 H PHE 12 H PHE 12 -5.990 12.204 3.839 104 HA PHE 12 HA PHE 12 -8.564 10.739 3.582 105 1HB PHE 12 2HB PHE 12 -6.942 12.108 1.838 106 2HB PHE 12 1HB PHE 12 -6.446 10.441 1.545 107 HD1 PHE 12 1HD PHE 12 -8.287 8.694 1.117 108 HD2 PHE 12 2HD PHE 12 -8.963 12.933 0.943 109 HE1 PHE 12 1HE PHE 12 -10.349 8.311 -0.207 110 HE2 PHE 12 2HE PHE 12 -11.023 12.550 -0.382 111 HZ PHE 12 HZ PHE 12 -11.717 10.239 -0.957 112 H CYS 13 H CYS 13 -8.199 9.119 5.225 113 HA CYS 13 HA CYS 13 -5.870 7.308 4.861 114 1HB CYS 13 2HB CYS 13 -7.078 8.357 7.051 115 2HB CYS 13 1HB CYS 13 -7.947 6.827 6.930 116 H TYR 14 H TYR 14 -6.075 5.275 4.023 117 HA TYR 14 HA TYR 14 -8.472 4.529 2.589 118 1HB TYR 14 2HB TYR 14 -5.728 3.805 2.799 119 2HB TYR 14 1HB TYR 14 -6.671 2.336 3.050 120 HD1 TYR 14 1HD TYR 14 -7.135 1.114 1.133 121 HD2 TYR 14 2HD TYR 14 -6.860 5.393 0.867 122 HE1 TYR 14 1HE TYR 14 -7.599 0.993 -1.301 123 HE2 TYR 14 2HE TYR 14 -7.323 5.271 -1.566 124 HH TYR 14 HH TYR 14 -8.166 2.213 -3.125 125 H ARG 15 H ARG 15 -10.253 3.544 3.448 126 HA ARG 15 HA ARG 15 -9.913 1.621 5.696 127 1HB ARG 15 2HB ARG 15 -10.657 4.288 6.040 128 2HB ARG 15 1HB ARG 15 -12.192 3.418 6.056 129 1HG ARG 15 2HG ARG 15 -11.564 3.270 8.297 130 2HG ARG 15 1HG ARG 15 -10.904 1.766 7.653 131 1HD ARG 15 2HD ARG 15 -8.755 3.206 7.193 132 2HD ARG 15 1HD ARG 15 -9.449 4.286 8.420 133 HE ARG 15 HE ARG 15 -9.315 1.388 9.056 134 1HH1 ARG 15 1HH2 ARG 15 -7.290 4.073 9.031 135 2HH1 ARG 15 2HH2 ARG 15 -6.874 3.991 10.710 136 1HH2 ARG 15 1HH1 ARG 15 -9.180 1.503 11.432 137 2HH2 ARG 15 2HH1 ARG 15 -7.944 2.536 12.070 138 H LYS 16 H LYS 16 -10.608 -0.069 4.284 139 HA LYS 16 HA LYS 16 -13.520 -0.027 3.660 140 1HB LYS 16 2HB LYS 16 -11.298 0.220 1.794 141 2HB LYS 16 1HB LYS 16 -12.284 -1.196 1.429 142 1HG LYS 16 2HG LYS 16 -14.101 0.875 2.054 143 2HG LYS 16 1HG LYS 16 -12.893 1.591 0.986 144 1HD LYS 16 2HD LYS 16 -13.590 0.383 -0.802 145 2HD LYS 16 1HD LYS 16 -13.755 -1.092 0.151 146 1HE LYS 16 2HE LYS 16 -15.982 -0.513 -0.543 147 2HE LYS 16 1HE LYS 16 -15.873 -0.006 1.154 148 1HZ LYS 16 1HZ LYS 16 -16.611 1.654 -0.768 149 2HZ LYS 16 2HZ LYS 16 -14.930 1.887 -0.853 150 3HZ LYS 16 3HZ LYS 16 -15.757 2.173 0.603 151 H CYS 17 H CYS 17 -14.350 -1.925 4.422 152 HA CYS 17 HA CYS 17 -12.701 -4.408 4.211 153 1HB CYS 17 2HB CYS 17 -13.986 -3.179 6.660 154 2HB CYS 17 1HB CYS 17 -13.516 -4.878 6.600 155 H ARG 18 H ARG 18 -13.964 -6.276 3.880 156 HA ARG 18 HA ARG 18 -15.903 -7.554 3.420 157 1HB ARG 18 2HB ARG 18 -16.495 -5.731 5.532 158 2HB ARG 18 1HB ARG 18 -17.894 -5.765 4.460 159 1HG ARG 18 2HG ARG 18 -17.302 -8.418 4.576 160 2HG ARG 18 1HG ARG 18 -16.786 -7.902 6.183 161 1HD ARG 18 2HD ARG 18 -19.495 -7.181 5.019 162 2HD ARG 18 1HD ARG 18 -19.225 -8.597 6.053 163 HE ARG 18 HE ARG 18 -18.110 -6.759 7.619 164 1HH1 ARG 18 1HH2 ARG 18 -21.264 -7.316 6.770 165 2HH1 ARG 18 2HH2 ARG 18 -21.875 -5.770 7.258 166 1HH2 ARG 18 1HH1 ARG 18 -18.734 -4.391 7.763 167 2HH2 ARG 18 2HH1 ARG 18 -20.444 -4.114 7.820 168 1HN NH2 19 1H ARG 18 -17.398 -4.290 3.276 169 2HN NH2 19 2H ARG 18 -17.715 -4.328 1.608 Start of MODEL 13 1 1H ARG 1 1HT ARG 1 -5.396 -4.903 10.370 2 2H ARG 1 2HT ARG 1 -4.092 -5.979 10.532 3 3H ARG 1 3HT ARG 1 -4.575 -5.022 11.849 4 HA ARG 1 HA ARG 1 -5.456 -7.140 12.318 5 1HB ARG 1 2HB ARG 1 -7.004 -4.832 11.674 6 2HB ARG 1 1HB ARG 1 -7.940 -6.246 11.189 7 1HG ARG 1 2HG ARG 1 -8.294 -6.885 13.333 8 2HG ARG 1 1HG ARG 1 -6.619 -6.572 13.789 9 1HD ARG 1 2HD ARG 1 -8.550 -4.294 13.306 10 2HD ARG 1 1HD ARG 1 -8.412 -5.075 14.895 11 HE ARG 1 HE ARG 1 -6.116 -3.783 13.470 12 1HH1 ARG 1 1HH1 ARG 1 -7.649 -2.646 15.913 13 2HH1 ARG 1 2HH1 ARG 1 -6.526 -3.015 17.180 14 1HH2 ARG 1 1HH2 ARG 1 -4.692 -5.248 15.263 15 2HH2 ARG 1 2HH2 ARG 1 -4.852 -4.489 16.811 16 H ARG 2 H ARG 2 -4.479 -8.670 10.771 17 HA ARG 2 HA ARG 2 -4.622 -10.297 9.062 18 1HB ARG 2 2HB ARG 2 -7.502 -9.537 9.607 19 2HB ARG 2 1HB ARG 2 -7.063 -10.860 8.526 20 1HG ARG 2 2HG ARG 2 -7.258 -12.027 10.517 21 2HG ARG 2 1HG ARG 2 -5.552 -11.585 10.589 22 1HD ARG 2 2HD ARG 2 -5.969 -9.790 12.104 23 2HD ARG 2 1HD ARG 2 -7.715 -9.831 11.785 24 HE ARG 2 HE ARG 2 -7.380 -12.333 12.693 25 1HH1 ARG 2 1HH2 ARG 2 -4.791 -10.605 13.653 26 2HH1 ARG 2 2HH2 ARG 2 -5.154 -10.577 15.346 27 1HH2 ARG 2 1HH1 ARG 2 -8.384 -11.772 14.944 28 2HH2 ARG 2 2HH1 ARG 2 -7.188 -11.237 16.077 29 H TRP 3 H TRP 3 -3.738 -9.572 7.150 30 HA TRP 3 HA TRP 3 -3.518 -8.317 5.139 31 1HB TRP 3 2HB TRP 3 -6.445 -9.084 4.982 32 2HB TRP 3 1HB TRP 3 -5.302 -8.936 3.647 33 HD1 TRP 3 HD TRP 3 -3.189 -10.728 3.714 34 HE1 TRP 3 1HE TRP 3 -3.198 -13.199 4.448 35 HE3 TRP 3 3HE TRP 3 -7.493 -10.819 6.460 36 HZ2 TRP 3 2HZ TRP 3 -4.814 -14.976 5.996 37 HZ3 TRP 3 3HZ TRP 3 -8.245 -12.912 7.551 38 HH2 TRP 3 HH TRP 3 -6.912 -14.991 7.322 39 H CYS 4 H CYS 4 -3.294 -6.160 6.056 40 HA CYS 4 HA CYS 4 -5.609 -4.411 5.443 41 1HB CYS 4 2HB CYS 4 -4.372 -4.882 8.155 42 2HB CYS 4 1HB CYS 4 -5.184 -3.361 7.787 43 H PHE 5 H PHE 5 -4.892 -2.470 4.623 44 HA PHE 5 HA PHE 5 -1.998 -1.777 5.021 45 1HB PHE 5 2HB PHE 5 -3.747 -1.931 2.573 46 2HB PHE 5 1HB PHE 5 -2.344 -0.862 2.589 47 HD1 PHE 5 1HD PHE 5 -0.092 -1.734 2.600 48 HD2 PHE 5 2HD PHE 5 -3.468 -4.379 2.830 49 HE1 PHE 5 1HE PHE 5 1.393 -3.669 2.149 50 HE2 PHE 5 2HE PHE 5 -1.984 -6.314 2.379 51 HZ PHE 5 HZ PHE 5 0.447 -5.959 2.038 52 H ARG 6 H ARG 6 -3.858 -0.642 6.721 53 HA ARG 6 HA ARG 6 -5.268 1.653 5.968 54 1HB ARG 6 2HB ARG 6 -5.019 2.280 8.276 55 2HB ARG 6 1HB ARG 6 -5.002 0.516 8.239 56 1HG ARG 6 2HG ARG 6 -2.404 0.820 8.000 57 2HG ARG 6 1HG ARG 6 -2.719 2.419 8.675 58 1HD ARG 6 2HD ARG 6 -4.134 1.038 10.450 59 2HD ARG 6 1HD ARG 6 -3.037 -0.269 9.962 60 HE ARG 6 HE ARG 6 -1.205 0.977 10.845 61 1HH1 ARG 6 1HH1 ARG 6 -3.905 2.024 12.316 62 2HH1 ARG 6 2HH1 ARG 6 -3.404 3.661 12.579 63 1HH2 ARG 6 1HH2 ARG 6 -0.638 3.428 10.501 64 2HH2 ARG 6 2HH2 ARG 6 -1.554 4.456 11.552 65 H VAL 7 H VAL 7 -4.673 3.783 5.455 66 HA VAL 7 HA VAL 7 -1.885 4.673 5.775 67 HB VAL 7 HB VAL 7 -3.180 3.983 3.139 68 1HG1 VAL 7 1HG1 VAL 7 -1.119 5.121 2.134 69 2HG1 VAL 7 2HG1 VAL 7 -0.913 5.904 3.701 70 3HG1 VAL 7 3HG1 VAL 7 -2.372 6.197 2.756 71 1HG2 VAL 7 1HG2 VAL 7 -0.634 3.160 2.959 72 2HG2 VAL 7 2HG2 VAL 7 -1.878 2.171 3.723 73 3HG2 VAL 7 3HG2 VAL 7 -0.790 3.141 4.716 74 H CYS 8 H CYS 8 -2.163 6.737 6.495 75 HA CYS 8 HA CYS 8 -4.568 8.273 5.669 76 1HB CYS 8 2HB CYS 8 -2.488 8.398 7.831 77 2HB CYS 8 1HB CYS 8 -3.411 9.852 7.451 78 H TYR 9 H TYR 9 -4.395 9.689 3.986 79 HA TYR 9 HA TYR 9 -1.679 10.782 3.325 80 1HB TYR 9 2HB TYR 9 -3.896 9.594 1.804 81 2HB TYR 9 1HB TYR 9 -3.294 11.097 1.104 82 HD1 TYR 9 1HD TYR 9 -0.455 11.074 1.780 83 HD2 TYR 9 2HD TYR 9 -2.993 7.843 0.526 84 HE1 TYR 9 1HE TYR 9 1.520 9.868 0.887 85 HE2 TYR 9 2HE TYR 9 -1.018 6.637 -0.367 86 HH TYR 9 HH TYR 9 2.077 7.335 0.437 87 H ARG 10 H ARG 10 -2.072 12.579 4.843 88 HA ARG 10 HA ARG 10 -2.742 14.783 5.325 89 1HB ARG 10 2HB ARG 10 -3.018 14.393 2.373 90 2HB ARG 10 1HB ARG 10 -3.678 15.873 3.069 91 1HG ARG 10 2HG ARG 10 -0.856 14.909 3.595 92 2HG ARG 10 1HG ARG 10 -1.267 16.051 2.315 93 1HD ARG 10 2HD ARG 10 -1.693 17.766 3.798 94 2HD ARG 10 1HD ARG 10 -2.296 16.665 5.053 95 HE ARG 10 HE ARG 10 0.465 16.102 4.619 96 1HH1 ARG 10 1HH1 ARG 10 -1.231 16.937 7.150 97 2HH1 ARG 10 2HH1 ARG 10 -0.255 18.253 7.714 98 1HH2 ARG 10 1HH2 ARG 10 1.574 18.503 4.779 99 2HH2 ARG 10 2HH2 ARG 10 1.332 19.139 6.372 100 H GLY 11 H GLY 11 -4.655 12.680 5.879 101 1HA GLY 11 2HA GLY 11 -6.857 13.212 6.886 102 2HA GLY 11 1HA GLY 11 -7.188 14.218 5.474 103 H PHE 12 H PHE 12 -6.026 12.204 3.622 104 HA PHE 12 HA PHE 12 -8.450 10.581 3.286 105 1HB PHE 12 2HB PHE 12 -6.752 11.792 1.595 106 2HB PHE 12 1HB PHE 12 -5.980 10.207 1.649 107 HD1 PHE 12 1HD PHE 12 -7.990 8.247 1.772 108 HD2 PHE 12 2HD PHE 12 -8.146 12.033 -0.252 109 HE1 PHE 12 1HE PHE 12 -9.717 7.353 0.232 110 HE2 PHE 12 2HE PHE 12 -9.873 11.140 -1.791 111 HZ PHE 12 HZ PHE 12 -10.658 8.800 -1.550 112 H CYS 13 H CYS 13 -8.412 9.051 5.014 113 HA CYS 13 HA CYS 13 -6.037 7.242 5.168 114 1HB CYS 13 2HB CYS 13 -8.410 7.694 7.005 115 2HB CYS 13 1HB CYS 13 -7.039 6.642 7.357 116 H TYR 14 H TYR 14 -6.223 5.144 4.475 117 HA TYR 14 HA TYR 14 -8.971 4.024 4.105 118 1HB TYR 14 2HB TYR 14 -8.626 3.627 1.843 119 2HB TYR 14 1HB TYR 14 -7.703 5.113 2.039 120 HD1 TYR 14 1HD TYR 14 -5.353 5.158 1.672 121 HD2 TYR 14 2HD TYR 14 -7.414 1.399 1.941 122 HE1 TYR 14 1HE TYR 14 -3.311 3.983 0.897 123 HE2 TYR 14 2HE TYR 14 -5.371 0.224 1.168 124 HH TYR 14 HH TYR 14 -2.789 1.785 -0.269 125 H ARG 15 H ARG 15 -9.049 2.128 5.205 126 HA ARG 15 HA ARG 15 -6.571 0.438 5.319 127 1HB ARG 15 2HB ARG 15 -6.820 1.435 7.460 128 2HB ARG 15 1HB ARG 15 -8.574 1.260 7.427 129 1HG ARG 15 2HG ARG 15 -7.355 -1.330 7.114 130 2HG ARG 15 1HG ARG 15 -6.688 -0.537 8.541 131 1HD ARG 15 2HD ARG 15 -9.340 0.069 8.825 132 2HD ARG 15 1HD ARG 15 -9.434 -1.532 8.064 133 HE ARG 15 HE ARG 15 -7.498 -1.946 9.932 134 1HH1 ARG 15 1HH1 ARG 15 -9.060 0.557 11.091 135 2HH1 ARG 15 2HH1 ARG 15 -10.005 -0.249 12.299 136 1HH2 ARG 15 1HH2 ARG 15 -9.372 -3.424 11.053 137 2HH2 ARG 15 2HH2 ARG 15 -10.182 -2.503 12.277 138 H LYS 16 H LYS 16 -7.029 -1.381 4.134 139 HA LYS 16 HA LYS 16 -9.797 -2.323 3.791 140 1HB LYS 16 2HB LYS 16 -8.010 -2.241 2.010 141 2HB LYS 16 1HB LYS 16 -7.157 -3.513 2.887 142 1HG LYS 16 2HG LYS 16 -9.400 -4.814 2.754 143 2HG LYS 16 1HG LYS 16 -9.823 -3.660 1.489 144 1HD LYS 16 2HD LYS 16 -8.059 -4.362 0.089 145 2HD LYS 16 1HD LYS 16 -7.201 -5.145 1.415 146 1HE LYS 16 2HE LYS 16 -8.157 -7.061 0.607 147 2HE LYS 16 1HE LYS 16 -9.621 -6.480 1.427 148 1HZ LYS 16 1HZ LYS 16 -10.414 -6.588 -0.690 149 2HZ LYS 16 2HZ LYS 16 -8.894 -6.330 -1.404 150 3HZ LYS 16 3HZ LYS 16 -9.760 -5.024 -0.748 151 H CYS 17 H CYS 17 -10.687 -3.590 5.372 152 HA CYS 17 HA CYS 17 -9.100 -5.857 6.454 153 1HB CYS 17 2HB CYS 17 -10.411 -3.677 8.113 154 2HB CYS 17 1HB CYS 17 -9.697 -5.148 8.773 155 H ARG 18 H ARG 18 -10.443 -7.592 6.171 156 HA ARG 18 HA ARG 18 -13.371 -7.218 6.713 157 1HB ARG 18 2HB ARG 18 -11.946 -7.933 4.300 158 2HB ARG 18 1HB ARG 18 -12.996 -9.264 4.791 159 1HG ARG 18 2HG ARG 18 -13.944 -6.393 4.635 160 2HG ARG 18 1HG ARG 18 -14.085 -7.526 3.289 161 1HD ARG 18 2HD ARG 18 -15.162 -9.061 5.226 162 2HD ARG 18 1HD ARG 18 -15.585 -7.460 5.864 163 HE ARG 18 HE ARG 18 -16.293 -8.389 3.106 164 1HH1 ARG 18 1HH2 ARG 18 -17.465 -7.366 6.081 165 2HH1 ARG 18 2HH2 ARG 18 -18.597 -6.222 5.440 166 1HH2 ARG 18 1HH1 ARG 18 -17.442 -6.503 2.183 167 2HH2 ARG 18 2HH1 ARG 18 -18.584 -5.733 3.234 168 1HN NH2 19 1H ARG 18 -13.615 -8.406 8.656 169 2HN NH2 19 2H ARG 18 -13.035 -9.983 8.897 Start of MODEL 14 1 1H ARG 1 1HT ARG 1 -3.424 -5.739 6.240 2 2H ARG 1 2HT ARG 1 -2.450 -5.319 4.913 3 3H ARG 1 3HT ARG 1 -1.780 -5.392 6.473 4 HA ARG 1 HA ARG 1 -1.204 -7.354 5.092 5 1HB ARG 1 2HB ARG 1 -1.349 -7.233 7.609 6 2HB ARG 1 1HB ARG 1 -2.991 -7.866 7.489 7 1HG ARG 1 2HG ARG 1 -1.204 -9.490 5.910 8 2HG ARG 1 1HG ARG 1 -0.587 -9.354 7.556 9 1HD ARG 1 2HD ARG 1 -3.463 -9.748 7.596 10 2HD ARG 1 1HD ARG 1 -2.662 -11.050 6.694 11 HE ARG 1 HE ARG 1 -2.294 -10.465 9.547 12 1HH1 ARG 1 1HH1 ARG 1 -2.439 -13.210 8.267 13 2HH1 ARG 1 2HH1 ARG 1 -0.794 -13.736 8.395 14 1HH2 ARG 1 1HH2 ARG 1 0.449 -10.563 9.034 15 2HH2 ARG 1 2HH2 ARG 1 0.841 -12.237 8.829 16 H ARG 2 H ARG 2 -2.619 -7.228 3.107 17 HA ARG 2 HA ARG 2 -4.219 -8.238 1.688 18 1HB ARG 2 2HB ARG 2 -3.191 -10.149 3.270 19 2HB ARG 2 1HB ARG 2 -4.860 -10.211 3.837 20 1HG ARG 2 2HG ARG 2 -5.261 -11.541 2.054 21 2HG ARG 2 1HG ARG 2 -5.135 -10.077 1.080 22 1HD ARG 2 2HD ARG 2 -2.665 -11.647 1.838 23 2HD ARG 2 1HD ARG 2 -3.618 -12.061 0.398 24 HE ARG 2 HE ARG 2 -3.337 -9.356 0.124 25 1HH1 ARG 2 1HH2 ARG 2 -1.777 -11.167 -1.642 26 2HH1 ARG 2 2HH2 ARG 2 -0.141 -10.718 -1.293 27 1HH2 ARG 2 1HH1 ARG 2 -0.940 -9.080 1.656 28 2HH2 ARG 2 2HH1 ARG 2 0.333 -9.536 0.574 29 H TRP 3 H TRP 3 -6.274 -7.491 1.329 30 HA TRP 3 HA TRP 3 -8.471 -6.733 1.765 31 1HB TRP 3 2HB TRP 3 -8.178 -8.270 4.355 32 2HB TRP 3 1HB TRP 3 -9.647 -7.996 3.419 33 HD1 TRP 3 HD TRP 3 -7.988 -10.839 4.215 34 HE1 TRP 3 1HE TRP 3 -7.680 -12.521 2.286 35 HE3 TRP 3 3HE TRP 3 -8.760 -7.752 0.220 36 HZ2 TRP 3 2HZ TRP 3 -7.750 -12.553 -0.573 37 HZ3 TRP 3 3HZ TRP 3 -8.634 -8.634 -2.092 38 HH2 TRP 3 HH TRP 3 -8.130 -11.028 -2.494 39 H CYS 4 H CYS 4 -8.899 -4.661 2.404 40 HA CYS 4 HA CYS 4 -8.999 -2.726 3.811 41 1HB CYS 4 2HB CYS 4 -9.265 -4.893 5.436 42 2HB CYS 4 1HB CYS 4 -7.781 -4.198 6.086 43 H PHE 5 H PHE 5 -7.530 -1.066 4.070 44 HA PHE 5 HA PHE 5 -4.620 -1.804 4.160 45 1HB PHE 5 2HB PHE 5 -6.140 0.293 2.589 46 2HB PHE 5 1HB PHE 5 -4.382 0.304 2.738 47 HD1 PHE 5 1HD PHE 5 -7.279 -1.363 1.243 48 HD2 PHE 5 2HD PHE 5 -3.023 -1.537 1.795 49 HE1 PHE 5 1HE PHE 5 -7.113 -3.043 -0.574 50 HE2 PHE 5 2HE PHE 5 -2.856 -3.216 -0.022 51 HZ PHE 5 HZ PHE 5 -4.901 -3.969 -1.207 52 H ARG 6 H ARG 6 -3.543 0.694 4.502 53 HA ARG 6 HA ARG 6 -4.939 2.215 6.580 54 1HB ARG 6 2HB ARG 6 -4.228 0.197 7.795 55 2HB ARG 6 1HB ARG 6 -2.570 0.430 7.235 56 1HG ARG 6 2HG ARG 6 -3.189 2.887 8.347 57 2HG ARG 6 1HG ARG 6 -4.000 1.753 9.428 58 1HD ARG 6 2HD ARG 6 -1.961 1.484 10.410 59 2HD ARG 6 1HD ARG 6 -1.522 0.554 8.963 60 HE ARG 6 HE ARG 6 -1.301 3.451 8.608 61 1HH1 ARG 6 1HH2 ARG 6 0.242 0.869 10.231 62 2HH1 ARG 6 2HH2 ARG 6 1.836 1.293 9.699 63 1HH2 ARG 6 1HH1 ARG 6 0.754 3.867 7.643 64 2HH2 ARG 6 2HH1 ARG 6 2.125 2.990 8.235 65 H VAL 7 H VAL 7 -4.287 3.744 4.762 66 HA VAL 7 HA VAL 7 -1.511 4.759 5.248 67 HB VAL 7 HB VAL 7 -2.977 4.197 2.662 68 1HG1 VAL 7 1HG1 VAL 7 -0.472 5.858 3.080 69 2HG1 VAL 7 2HG1 VAL 7 -2.029 6.460 2.513 70 3HG1 VAL 7 3HG1 VAL 7 -1.100 5.343 1.515 71 1HG2 VAL 7 1HG2 VAL 7 -0.138 3.522 2.920 72 2HG2 VAL 7 2HG2 VAL 7 -1.495 2.498 2.446 73 3HG2 VAL 7 3HG2 VAL 7 -1.132 2.747 4.155 74 H CYS 8 H CYS 8 -2.079 6.627 6.380 75 HA CYS 8 HA CYS 8 -4.386 8.264 5.619 76 1HB CYS 8 2HB CYS 8 -2.162 8.335 7.641 77 2HB CYS 8 1HB CYS 8 -3.118 9.791 7.370 78 H TYR 9 H TYR 9 -4.298 9.627 3.885 79 HA TYR 9 HA TYR 9 -1.657 10.615 2.931 80 1HB TYR 9 2HB TYR 9 -3.788 9.531 1.657 81 2HB TYR 9 1HB TYR 9 -4.207 11.240 1.534 82 HD1 TYR 9 1HD TYR 9 -3.623 12.080 -0.561 83 HD2 TYR 9 2HD TYR 9 -0.955 9.367 1.433 84 HE1 TYR 9 1HE TYR 9 -1.975 12.354 -2.393 85 HE2 TYR 9 2HE TYR 9 0.693 9.640 -0.400 86 HH TYR 9 HH TYR 9 0.020 11.789 -3.169 87 H ARG 10 H ARG 10 -2.507 11.807 5.353 88 HA ARG 10 HA ARG 10 -2.912 13.917 6.315 89 1HB ARG 10 2HB ARG 10 -1.854 14.460 3.541 90 2HB ARG 10 1HB ARG 10 -2.228 15.788 4.640 91 1HG ARG 10 2HG ARG 10 -0.518 13.496 5.582 92 2HG ARG 10 1HG ARG 10 0.201 14.803 4.639 93 1HD ARG 10 2HD ARG 10 -1.127 16.322 6.393 94 2HD ARG 10 1HD ARG 10 -0.938 14.875 7.405 95 HE ARG 10 HE ARG 10 1.449 15.923 5.965 96 1HH1 ARG 10 1HH2 ARG 10 -0.049 16.885 8.715 97 2HH1 ARG 10 2HH2 ARG 10 1.192 16.397 9.819 98 1HH2 ARG 10 1HH1 ARG 10 2.959 14.586 7.447 99 2HH2 ARG 10 2HH1 ARG 10 2.896 15.095 9.102 100 H GLY 11 H GLY 11 -5.289 12.763 5.617 101 1HA GLY 11 2HA GLY 11 -7.204 14.700 5.536 102 2HA GLY 11 1HA GLY 11 -6.805 14.529 3.825 103 H PHE 12 H PHE 12 -6.340 11.765 3.699 104 HA PHE 12 HA PHE 12 -8.881 10.527 4.671 105 1HB PHE 12 2HB PHE 12 -8.121 11.313 1.969 106 2HB PHE 12 1HB PHE 12 -8.480 9.589 2.063 107 HD1 PHE 12 1HD PHE 12 -10.010 12.335 1.016 108 HD2 PHE 12 2HD PHE 12 -10.521 9.443 4.152 109 HE1 PHE 12 1HE PHE 12 -12.438 12.840 1.088 110 HE2 PHE 12 2HE PHE 12 -12.947 9.949 4.224 111 HZ PHE 12 HZ PHE 12 -13.907 11.648 2.691 112 H CYS 13 H CYS 13 -8.459 8.511 5.502 113 HA CYS 13 HA CYS 13 -5.812 7.264 4.882 114 1HB CYS 13 2HB CYS 13 -7.052 7.894 7.246 115 2HB CYS 13 1HB CYS 13 -7.512 6.202 7.054 116 H TYR 14 H TYR 14 -5.741 5.261 3.914 117 HA TYR 14 HA TYR 14 -7.944 4.218 2.462 118 1HB TYR 14 2HB TYR 14 -5.179 3.656 2.981 119 2HB TYR 14 1HB TYR 14 -6.084 2.145 3.091 120 HD1 TYR 14 1HD TYR 14 -8.168 2.240 1.195 121 HD2 TYR 14 2HD TYR 14 -4.240 3.949 0.872 122 HE1 TYR 14 1HE TYR 14 -8.335 2.157 -1.277 123 HE2 TYR 14 2HE TYR 14 -4.407 3.866 -1.600 124 HH TYR 14 HH TYR 14 -6.557 2.041 -3.236 125 H ARG 15 H ARG 15 -9.714 3.112 3.189 126 HA ARG 15 HA ARG 15 -9.458 1.198 5.428 127 1HB ARG 15 2HB ARG 15 -10.479 3.918 5.648 128 2HB ARG 15 1HB ARG 15 -11.700 2.734 6.118 129 1HG ARG 15 2HG ARG 15 -10.636 2.354 8.061 130 2HG ARG 15 1HG ARG 15 -9.152 1.947 7.199 131 1HD ARG 15 2HD ARG 15 -8.246 4.032 7.514 132 2HD ARG 15 1HD ARG 15 -9.814 4.846 7.343 133 HE ARG 15 HE ARG 15 -10.346 4.147 9.653 134 1HH1 ARG 15 1HH1 ARG 15 -7.795 2.196 9.098 135 2HH1 ARG 15 2HH1 ARG 15 -6.820 2.717 10.431 136 1HH2 ARG 15 1HH2 ARG 15 -8.801 5.471 11.147 137 2HH2 ARG 15 2HH2 ARG 15 -7.390 4.572 11.591 138 H LYS 16 H LYS 16 -9.991 -0.024 3.306 139 HA LYS 16 HA LYS 16 -12.971 -0.132 2.975 140 1HB LYS 16 2HB LYS 16 -10.769 0.297 1.070 141 2HB LYS 16 1HB LYS 16 -11.895 -0.965 0.570 142 1HG LYS 16 2HG LYS 16 -13.548 1.061 1.535 143 2HG LYS 16 1HG LYS 16 -12.284 1.924 0.655 144 1HD LYS 16 2HD LYS 16 -12.728 0.729 -1.358 145 2HD LYS 16 1HD LYS 16 -13.713 -0.468 -0.517 146 1HE LYS 16 2HE LYS 16 -15.545 0.795 -0.931 147 2HE LYS 16 1HE LYS 16 -14.835 2.106 0.032 148 1HZ LYS 16 1HZ LYS 16 -15.022 3.014 -2.095 149 2HZ LYS 16 2HZ LYS 16 -14.536 1.579 -2.863 150 3HZ LYS 16 3HZ LYS 16 -13.402 2.521 -2.019 151 H CYS 17 H CYS 17 -13.587 -2.081 3.822 152 HA CYS 17 HA CYS 17 -12.661 -4.585 2.772 153 1HB CYS 17 2HB CYS 17 -11.403 -5.316 4.822 154 2HB CYS 17 1HB CYS 17 -10.616 -3.992 3.963 155 H ARG 18 H ARG 18 -14.047 -6.247 3.465 156 HA ARG 18 HA ARG 18 -15.932 -7.211 4.514 157 1HB ARG 18 2HB ARG 18 -14.203 -6.623 6.406 158 2HB ARG 18 1HB ARG 18 -15.373 -5.372 6.829 159 1HG ARG 18 2HG ARG 18 -16.992 -7.568 6.482 160 2HG ARG 18 1HG ARG 18 -15.541 -8.289 7.180 161 1HD ARG 18 2HD ARG 18 -15.841 -6.049 8.748 162 2HD ARG 18 1HD ARG 18 -17.527 -6.509 8.438 163 HE ARG 18 HE ARG 18 -16.105 -8.893 8.997 164 1HH1 ARG 18 1HH1 ARG 18 -18.546 -8.200 10.499 165 2HH1 ARG 18 2HH1 ARG 18 -17.947 -7.891 12.094 166 1HH2 ARG 18 1HH2 ARG 18 -14.654 -7.523 11.075 167 2HH2 ARG 18 2HH2 ARG 18 -15.743 -7.508 12.421 168 1HN NH2 19 1H ARG 18 -18.218 -6.676 4.980 169 2HN NH2 19 2H ARG 18 -18.822 -5.112 4.718 Start of MODEL 15 1 1H ARG 1 1HT ARG 1 0.776 -5.430 5.475 2 2H ARG 1 2HT ARG 1 -0.435 -4.275 5.762 3 3H ARG 1 3HT ARG 1 0.716 -4.017 4.539 4 HA ARG 1 HA ARG 1 -1.469 -4.732 3.651 5 1HB ARG 1 2HB ARG 1 -0.378 -6.463 2.210 6 2HB ARG 1 1HB ARG 1 0.648 -5.049 2.459 7 1HG ARG 1 2HG ARG 1 0.974 -7.129 4.515 8 2HG ARG 1 1HG ARG 1 1.435 -7.651 2.894 9 1HD ARG 1 2HD ARG 1 2.398 -4.949 3.497 10 2HD ARG 1 1HD ARG 1 3.046 -6.171 4.609 11 HE ARG 1 HE ARG 1 3.162 -7.312 2.038 12 1HH1 ARG 1 1HH1 ARG 1 5.110 -5.808 4.250 13 2HH1 ARG 1 2HH1 ARG 1 6.277 -5.214 3.117 14 1HH2 ARG 1 1HH2 ARG 1 4.380 -6.026 0.331 15 2HH2 ARG 1 2HH2 ARG 1 5.864 -5.337 0.898 16 H ARG 2 H ARG 2 -2.428 -5.426 5.968 17 HA ARG 2 HA ARG 2 -3.077 -8.318 5.717 18 1HB ARG 2 2HB ARG 2 -1.263 -7.149 7.612 19 2HB ARG 2 1HB ARG 2 -2.681 -7.740 8.481 20 1HG ARG 2 2HG ARG 2 -2.204 -9.919 8.033 21 2HG ARG 2 1HG ARG 2 -1.676 -9.564 6.387 22 1HD ARG 2 2HD ARG 2 0.510 -8.969 7.091 23 2HD ARG 2 1HD ARG 2 0.003 -8.785 8.782 24 HE ARG 2 HE ARG 2 -0.621 -11.366 8.425 25 1HH1 ARG 2 1HH1 ARG 2 2.262 -9.722 8.682 26 2HH1 ARG 2 2HH1 ARG 2 3.266 -11.005 8.095 27 1HH2 ARG 2 1HH2 ARG 2 0.604 -12.980 7.076 28 2HH2 ARG 2 2HH2 ARG 2 2.327 -12.850 7.185 29 H TRP 3 H TRP 3 -5.257 -8.548 5.965 30 HA TRP 3 HA TRP 3 -7.508 -7.846 6.301 31 1HB TRP 3 2HB TRP 3 -6.359 -7.181 9.021 32 2HB TRP 3 1HB TRP 3 -7.947 -7.855 8.650 33 HD1 TRP 3 HD TRP 3 -7.802 -10.358 7.337 34 HE1 TRP 3 1HE TRP 3 -6.269 -12.343 7.934 35 HE3 TRP 3 3HE TRP 3 -4.228 -7.924 10.053 36 HZ2 TRP 3 2HZ TRP 3 -3.848 -12.830 9.368 37 HZ3 TRP 3 3HZ TRP 3 -2.319 -9.173 11.024 38 HH2 TRP 3 HH TRP 3 -2.126 -11.622 10.686 39 H CYS 4 H CYS 4 -7.593 -5.923 4.972 40 HA CYS 4 HA CYS 4 -8.033 -3.598 4.651 41 1HB CYS 4 2HB CYS 4 -8.668 -4.330 7.401 42 2HB CYS 4 1HB CYS 4 -8.168 -2.642 7.282 43 H PHE 5 H PHE 5 -6.644 -1.904 4.268 44 HA PHE 5 HA PHE 5 -3.945 -2.018 5.496 45 1HB PHE 5 2HB PHE 5 -4.994 -0.152 3.356 46 2HB PHE 5 1HB PHE 5 -3.328 -0.658 3.627 47 HD1 PHE 5 1HD PHE 5 -3.253 -3.453 3.821 48 HD2 PHE 5 2HD PHE 5 -5.915 -1.074 1.431 49 HE1 PHE 5 1HE PHE 5 -3.586 -5.370 2.283 50 HE2 PHE 5 2HE PHE 5 -6.248 -2.991 -0.106 51 HZ PHE 5 HZ PHE 5 -5.083 -5.139 0.319 52 H ARG 6 H ARG 6 -3.376 0.787 5.153 53 HA ARG 6 HA ARG 6 -5.231 2.498 6.518 54 1HB ARG 6 2HB ARG 6 -4.413 0.587 8.183 55 2HB ARG 6 1HB ARG 6 -3.020 1.657 8.356 56 1HG ARG 6 2HG ARG 6 -4.579 3.538 8.870 57 2HG ARG 6 1HG ARG 6 -5.924 2.397 8.815 58 1HD ARG 6 2HD ARG 6 -5.498 2.210 11.068 59 2HD ARG 6 1HD ARG 6 -4.221 1.102 10.528 60 HE ARG 6 HE ARG 6 -3.692 4.033 10.832 61 1HH1 ARG 6 1HH1 ARG 6 -3.363 1.019 12.313 62 2HH1 ARG 6 2HH1 ARG 6 -1.671 1.179 12.647 63 1HH2 ARG 6 1HH2 ARG 6 -1.324 4.123 10.847 64 2HH2 ARG 6 2HH2 ARG 6 -0.517 2.937 11.817 65 H VAL 7 H VAL 7 -4.195 3.718 4.690 66 HA VAL 7 HA VAL 7 -1.526 4.838 5.486 67 HB VAL 7 HB VAL 7 -2.748 4.521 2.726 68 1HG1 VAL 7 1HG1 VAL 7 -0.772 6.242 3.536 69 2HG1 VAL 7 2HG1 VAL 7 -0.910 5.582 1.906 70 3HG1 VAL 7 3HG1 VAL 7 0.167 4.821 3.077 71 1HG2 VAL 7 1HG2 VAL 7 -1.579 2.528 2.477 72 2HG2 VAL 7 2HG2 VAL 7 -1.999 2.431 4.187 73 3HG2 VAL 7 3HG2 VAL 7 -0.386 2.954 3.704 74 H CYS 8 H CYS 8 -2.294 6.691 6.576 75 HA CYS 8 HA CYS 8 -4.454 8.345 5.549 76 1HB CYS 8 2HB CYS 8 -2.362 8.511 7.706 77 2HB CYS 8 1HB CYS 8 -3.342 9.927 7.329 78 H TYR 9 H TYR 9 -4.244 9.671 3.801 79 HA TYR 9 HA TYR 9 -1.536 10.563 2.953 80 1HB TYR 9 2HB TYR 9 -3.898 9.681 1.696 81 2HB TYR 9 1HB TYR 9 -3.782 11.399 1.311 82 HD1 TYR 9 1HD TYR 9 -1.381 12.239 0.596 83 HD2 TYR 9 2HD TYR 9 -2.688 8.151 0.409 84 HE1 TYR 9 1HE TYR 9 0.390 11.749 -1.069 85 HE2 TYR 9 2HE TYR 9 -0.916 7.662 -1.256 86 HH TYR 9 HH TYR 9 1.563 8.971 -1.740 87 H ARG 10 H ARG 10 -2.660 11.777 5.341 88 HA ARG 10 HA ARG 10 -2.873 13.939 6.249 89 1HB ARG 10 2HB ARG 10 -1.454 14.122 3.730 90 2HB ARG 10 1HB ARG 10 -2.424 15.572 3.989 91 1HG ARG 10 2HG ARG 10 -0.560 14.398 6.068 92 2HG ARG 10 1HG ARG 10 -0.116 15.713 4.978 93 1HD ARG 10 2HD ARG 10 -1.101 17.196 6.376 94 2HD ARG 10 1HD ARG 10 -2.649 16.347 6.186 95 HE ARG 10 HE ARG 10 -2.101 14.984 8.110 96 1HH1 ARG 10 1HH2 ARG 10 0.953 15.403 7.302 97 2HH1 ARG 10 2HH2 ARG 10 1.516 16.123 8.774 98 1HH2 ARG 10 1HH1 ARG 10 -1.667 16.738 10.003 99 2HH2 ARG 10 2HH1 ARG 10 0.033 16.879 10.303 100 H GLY 11 H GLY 11 -5.269 12.754 5.588 101 1HA GLY 11 2HA GLY 11 -7.176 14.719 5.538 102 2HA GLY 11 1HA GLY 11 -6.830 14.495 3.822 103 H PHE 12 H PHE 12 -6.400 11.741 3.730 104 HA PHE 12 HA PHE 12 -8.875 10.515 4.864 105 1HB PHE 12 2HB PHE 12 -8.715 11.539 2.309 106 2HB PHE 12 1HB PHE 12 -8.298 9.844 2.053 107 HD1 PHE 12 1HD PHE 12 -10.066 8.396 1.630 108 HD2 PHE 12 2HD PHE 12 -10.736 11.849 4.096 109 HE1 PHE 12 1HE PHE 12 -12.456 7.775 1.850 110 HE2 PHE 12 2HE PHE 12 -13.127 11.226 4.317 111 HZ PHE 12 HZ PHE 12 -13.987 9.189 3.194 112 H CYS 13 H CYS 13 -8.491 8.415 5.518 113 HA CYS 13 HA CYS 13 -5.819 7.244 4.877 114 1HB CYS 13 2HB CYS 13 -7.273 7.638 7.223 115 2HB CYS 13 1HB CYS 13 -7.480 5.919 6.888 116 H TYR 14 H TYR 14 -5.671 5.318 3.774 117 HA TYR 14 HA TYR 14 -7.927 4.325 2.278 118 1HB TYR 14 2HB TYR 14 -5.072 3.964 2.514 119 2HB TYR 14 1HB TYR 14 -5.859 2.390 2.402 120 HD1 TYR 14 1HD TYR 14 -6.615 1.582 0.327 121 HD2 TYR 14 2HD TYR 14 -5.780 5.769 0.798 122 HE1 TYR 14 1HE TYR 14 -6.958 1.924 -2.105 123 HE2 TYR 14 2HE TYR 14 -6.123 6.111 -1.635 124 HH TYR 14 HH TYR 14 -6.622 3.386 -3.819 125 H ARG 15 H ARG 15 -9.265 2.555 2.702 126 HA ARG 15 HA ARG 15 -8.668 0.815 5.038 127 1HB ARG 15 2HB ARG 15 -10.735 2.933 4.821 128 2HB ARG 15 1HB ARG 15 -11.287 1.400 5.498 129 1HG ARG 15 2HG ARG 15 -10.291 1.882 7.454 130 2HG ARG 15 1HG ARG 15 -8.734 2.035 6.639 131 1HD ARG 15 2HD ARG 15 -9.086 4.175 7.623 132 2HD ARG 15 1HD ARG 15 -9.587 4.400 5.936 133 HE ARG 15 HE ARG 15 -11.570 3.696 8.067 134 1HH1 ARG 15 1HH1 ARG 15 -10.474 6.483 6.767 135 2HH1 ARG 15 2HH1 ARG 15 -11.942 6.952 5.976 136 1HH2 ARG 15 1HH2 ARG 15 -13.484 3.880 6.444 137 2HH2 ARG 15 2HH2 ARG 15 -13.647 5.478 5.794 138 H LYS 16 H LYS 16 -8.442 -0.658 3.084 139 HA LYS 16 HA LYS 16 -11.132 -1.590 2.129 140 1HB LYS 16 2HB LYS 16 -9.698 -0.549 0.399 141 2HB LYS 16 1HB LYS 16 -8.410 -1.691 0.785 142 1HG LYS 16 2HG LYS 16 -9.369 -2.866 -0.938 143 2HG LYS 16 1HG LYS 16 -10.415 -3.439 0.363 144 1HD LYS 16 2HD LYS 16 -12.143 -1.913 -0.208 145 2HD LYS 16 1HD LYS 16 -11.069 -0.955 -1.227 146 1HE LYS 16 2HE LYS 16 -10.811 -3.070 -2.676 147 2HE LYS 16 1HE LYS 16 -12.218 -3.697 -1.793 148 1HZ LYS 16 1HZ LYS 16 -12.380 -0.945 -2.734 149 2HZ LYS 16 2HZ LYS 16 -13.587 -2.138 -2.661 150 3HZ LYS 16 3HZ LYS 16 -12.457 -2.146 -3.929 151 H CYS 17 H CYS 17 -11.550 -3.353 3.431 152 HA CYS 17 HA CYS 17 -9.490 -5.120 4.461 153 1HB CYS 17 2HB CYS 17 -12.491 -5.003 4.351 154 2HB CYS 17 1HB CYS 17 -11.709 -6.487 4.896 155 H ARG 18 H ARG 18 -8.832 -7.121 3.643 156 HA ARG 18 HA ARG 18 -8.572 -8.873 2.075 157 1HB ARG 18 2HB ARG 18 -11.092 -8.900 2.652 158 2HB ARG 18 1HB ARG 18 -11.324 -8.079 1.108 159 1HG ARG 18 2HG ARG 18 -9.913 -10.739 1.480 160 2HG ARG 18 1HG ARG 18 -11.556 -10.534 0.871 161 1HD ARG 18 2HD ARG 18 -10.500 -8.992 -0.925 162 2HD ARG 18 1HD ARG 18 -8.958 -9.730 -0.447 163 HE ARG 18 HE ARG 18 -10.650 -11.901 -0.743 164 1HH1 ARG 18 1HH1 ARG 18 -8.466 -10.365 -2.613 165 2HH1 ARG 18 2HH1 ARG 18 -9.210 -10.691 -4.142 166 1HH2 ARG 18 1HH2 ARG 18 -12.177 -11.833 -2.755 167 2HH2 ARG 18 2HH2 ARG 18 -11.311 -11.522 -4.222 168 1HN NH2 19 1H ARG 18 -6.974 -8.006 0.632 169 2HN NH2 19 2H ARG 18 -7.357 -7.116 -0.761 Start of MODEL 16 1 1H ARG 1 1HT ARG 1 -17.272 4.366 14.584 2 2H ARG 1 2HT ARG 1 -16.476 4.186 13.095 3 3H ARG 1 3HT ARG 1 -16.958 5.727 13.623 4 HA ARG 1 HA ARG 1 -14.583 5.476 13.954 5 1HB ARG 1 2HB ARG 1 -16.588 5.667 16.162 6 2HB ARG 1 1HB ARG 1 -14.884 5.622 16.614 7 1HG ARG 1 2HG ARG 1 -14.607 7.762 15.979 8 2HG ARG 1 1HG ARG 1 -15.255 7.408 14.377 9 1HD ARG 1 2HD ARG 1 -16.990 7.897 16.824 10 2HD ARG 1 1HD ARG 1 -16.606 9.134 15.611 11 HE ARG 1 HE ARG 1 -18.011 6.571 14.948 12 1HH1 ARG 1 1HH1 ARG 1 -18.633 9.795 15.261 13 2HH1 ARG 1 2HH1 ARG 1 -19.185 10.055 13.639 14 1HH2 ARG 1 1HH2 ARG 1 -18.156 6.944 12.507 15 2HH2 ARG 1 2HH2 ARG 1 -18.915 8.441 12.081 16 H ARG 2 H ARG 2 -13.398 3.599 13.570 17 HA ARG 2 HA ARG 2 -13.219 1.645 15.788 18 1HB ARG 2 2HB ARG 2 -14.157 1.036 12.972 19 2HB ARG 2 1HB ARG 2 -13.568 -0.214 14.070 20 1HG ARG 2 2HG ARG 2 -15.303 0.876 15.741 21 2HG ARG 2 1HG ARG 2 -16.057 1.448 14.252 22 1HD ARG 2 2HD ARG 2 -15.390 -1.285 13.824 23 2HD ARG 2 1HD ARG 2 -16.194 -1.183 15.404 24 HE ARG 2 HE ARG 2 -18.062 0.003 14.286 25 1HH1 ARG 2 1HH1 ARG 2 -17.167 -2.706 12.856 26 2HH1 ARG 2 2HH1 ARG 2 -17.517 -2.263 11.218 27 1HH2 ARG 2 1HH2 ARG 2 -17.880 1.112 11.930 28 2HH2 ARG 2 2HH2 ARG 2 -17.920 -0.101 10.695 29 H TRP 3 H TRP 3 -11.252 0.411 15.677 30 HA TRP 3 HA TRP 3 -8.994 1.729 14.543 31 1HB TRP 3 2HB TRP 3 -7.868 -0.449 15.189 32 2HB TRP 3 1HB TRP 3 -8.831 0.277 16.474 33 HD1 TRP 3 HD TRP 3 -8.773 -2.658 14.050 34 HE1 TRP 3 1HE TRP 3 -10.546 -4.382 14.775 35 HE3 TRP 3 3HE TRP 3 -11.118 -0.017 17.743 36 HZ2 TRP 3 2HZ TRP 3 -12.672 -4.615 16.670 37 HZ3 TRP 3 3HZ TRP 3 -13.011 -1.016 18.991 38 HH2 TRP 3 HH TRP 3 -13.790 -3.309 18.461 39 H CYS 4 H CYS 4 -9.845 1.970 12.272 40 HA CYS 4 HA CYS 4 -9.056 -0.408 10.634 41 1HB CYS 4 2HB CYS 4 -11.482 1.362 10.194 42 2HB CYS 4 1HB CYS 4 -11.048 -0.071 9.262 43 H PHE 5 H PHE 5 -7.397 0.277 9.354 44 HA PHE 5 HA PHE 5 -7.618 2.502 7.554 45 1HB PHE 5 2HB PHE 5 -5.822 3.889 8.767 46 2HB PHE 5 1HB PHE 5 -7.433 3.895 9.484 47 HD1 PHE 5 1HD PHE 5 -4.278 1.858 9.592 48 HD2 PHE 5 2HD PHE 5 -7.605 3.487 11.768 49 HE1 PHE 5 1HE PHE 5 -3.342 0.950 11.703 50 HE2 PHE 5 2HE PHE 5 -6.670 2.579 13.878 51 HZ PHE 5 HZ PHE 5 -4.538 1.311 13.845 52 H ARG 6 H ARG 6 -5.028 3.156 7.057 53 HA ARG 6 HA ARG 6 -3.113 1.020 7.287 54 1HB ARG 6 2HB ARG 6 -4.958 -0.003 5.881 55 2HB ARG 6 1HB ARG 6 -4.579 1.190 4.638 56 1HG ARG 6 2HG ARG 6 -2.485 0.263 4.195 57 2HG ARG 6 1HG ARG 6 -2.374 -0.496 5.784 58 1HD ARG 6 2HD ARG 6 -4.183 -2.082 5.136 59 2HD ARG 6 1HD ARG 6 -4.211 -1.354 3.518 60 HE ARG 6 HE ARG 6 -1.511 -2.017 4.163 61 1HH1 ARG 6 1HH2 ARG 6 -3.898 -2.869 2.086 62 2HH1 ARG 6 2HH2 ARG 6 -3.509 -4.554 1.989 63 1HH2 ARG 6 1HH1 ARG 6 -1.275 -4.462 4.640 64 2HH2 ARG 6 2HH1 ARG 6 -2.023 -5.455 3.434 65 H VAL 7 H VAL 7 -4.319 3.807 5.479 66 HA VAL 7 HA VAL 7 -1.553 4.835 5.264 67 HB VAL 7 HB VAL 7 -3.379 4.326 2.894 68 1HG1 VAL 7 1HG1 VAL 7 -2.078 5.723 1.687 69 2HG1 VAL 7 2HG1 VAL 7 -0.599 5.024 2.350 70 3HG1 VAL 7 3HG1 VAL 7 -1.439 6.306 3.223 71 1HG2 VAL 7 1HG2 VAL 7 -1.359 2.869 2.231 72 2HG2 VAL 7 2HG2 VAL 7 -2.399 2.249 3.513 73 3HG2 VAL 7 3HG2 VAL 7 -0.858 3.005 3.917 74 H CYS 8 H CYS 8 -1.800 6.873 6.084 75 HA CYS 8 HA CYS 8 -4.358 8.333 5.611 76 1HB CYS 8 2HB CYS 8 -2.110 8.400 7.593 77 2HB CYS 8 1HB CYS 8 -3.055 9.870 7.351 78 H TYR 9 H TYR 9 -4.278 9.511 3.734 79 HA TYR 9 HA TYR 9 -1.742 10.658 2.755 80 1HB TYR 9 2HB TYR 9 -3.483 9.572 1.314 81 2HB TYR 9 1HB TYR 9 -4.594 10.873 1.737 82 HD1 TYR 9 1HD TYR 9 -4.828 12.435 0.031 83 HD2 TYR 9 2HD TYR 9 -0.969 10.696 0.761 84 HE1 TYR 9 1HE TYR 9 -3.853 13.851 -1.755 85 HE2 TYR 9 2HE TYR 9 0.007 12.114 -1.025 86 HH TYR 9 HH TYR 9 -1.282 14.767 -2.176 87 H ARG 10 H ARG 10 -2.569 11.737 5.281 88 HA ARG 10 HA ARG 10 -2.815 13.839 6.312 89 1HB ARG 10 2HB ARG 10 -1.647 14.180 3.693 90 2HB ARG 10 1HB ARG 10 -2.678 15.563 4.061 91 1HG ARG 10 2HG ARG 10 -0.646 14.494 6.031 92 2HG ARG 10 1HG ARG 10 -0.251 15.741 4.847 93 1HD ARG 10 2HD ARG 10 -2.651 16.628 5.990 94 2HD ARG 10 1HD ARG 10 -1.703 16.010 7.358 95 HE ARG 10 HE ARG 10 -0.552 17.930 5.365 96 1HH1 ARG 10 1HH2 ARG 10 -1.802 17.714 8.467 97 2HH1 ARG 10 2HH2 ARG 10 -0.442 18.438 9.258 98 1HH2 ARG 10 1HH1 ARG 10 1.545 18.446 6.416 99 2HH2 ARG 10 2HH1 ARG 10 1.452 18.852 8.098 100 H GLY 11 H GLY 11 -5.199 12.499 5.685 101 1HA GLY 11 2HA GLY 11 -7.293 14.080 6.105 102 2HA GLY 11 1HA GLY 11 -6.975 14.516 4.425 103 H PHE 12 H PHE 12 -6.137 11.891 3.567 104 HA PHE 12 HA PHE 12 -8.787 10.490 3.657 105 1HB PHE 12 2HB PHE 12 -7.244 11.510 1.557 106 2HB PHE 12 1HB PHE 12 -6.957 9.771 1.500 107 HD1 PHE 12 1HD PHE 12 -9.157 8.292 1.879 108 HD2 PHE 12 2HD PHE 12 -9.111 12.338 0.436 109 HE1 PHE 12 1HE PHE 12 -11.391 7.953 0.859 110 HE2 PHE 12 2HE PHE 12 -11.346 11.999 -0.585 111 HZ PHE 12 HZ PHE 12 -12.486 9.806 -0.373 112 H CYS 13 H CYS 13 -8.401 9.008 5.356 113 HA CYS 13 HA CYS 13 -5.936 7.330 5.221 114 1HB CYS 13 2HB CYS 13 -8.106 7.740 7.303 115 2HB CYS 13 1HB CYS 13 -6.725 6.664 7.513 116 H TYR 14 H TYR 14 -6.056 5.148 4.767 117 HA TYR 14 HA TYR 14 -8.226 4.054 3.317 118 1HB TYR 14 2HB TYR 14 -5.656 3.314 4.285 119 2HB TYR 14 1HB TYR 14 -6.767 2.019 4.732 120 HD1 TYR 14 1HD TYR 14 -8.134 0.884 2.988 121 HD2 TYR 14 2HD TYR 14 -5.094 3.748 1.990 122 HE1 TYR 14 1HE TYR 14 -8.147 0.077 0.642 123 HE2 TYR 14 2HE TYR 14 -5.105 2.942 -0.358 124 HH TYR 14 HH TYR 14 -6.333 1.727 -1.877 125 H ARG 15 H ARG 15 -9.524 2.078 4.071 126 HA ARG 15 HA ARG 15 -10.369 2.378 6.935 127 1HB ARG 15 2HB ARG 15 -12.029 3.458 5.613 128 2HB ARG 15 1HB ARG 15 -11.957 2.210 4.368 129 1HG ARG 15 2HG ARG 15 -12.598 1.054 6.952 130 2HG ARG 15 1HG ARG 15 -13.750 2.319 6.526 131 1HD ARG 15 2HD ARG 15 -13.251 0.785 4.164 132 2HD ARG 15 1HD ARG 15 -13.622 -0.341 5.485 133 HE ARG 15 HE ARG 15 -15.821 0.498 5.439 134 1HH1 ARG 15 1HH2 ARG 15 -13.882 2.402 3.420 135 2HH1 ARG 15 2HH2 ARG 15 -14.941 3.772 3.422 136 1HH2 ARG 15 1HH1 ARG 15 -17.074 2.452 5.815 137 2HH2 ARG 15 2HH1 ARG 15 -16.748 3.800 4.778 138 H LYS 16 H LYS 16 -8.835 0.466 7.145 139 HA LYS 16 HA LYS 16 -10.267 -2.071 6.437 140 1HB LYS 16 2HB LYS 16 -8.356 -1.650 4.932 141 2HB LYS 16 1HB LYS 16 -7.294 -1.462 6.329 142 1HG LYS 16 2HG LYS 16 -7.904 -3.802 7.022 143 2HG LYS 16 1HG LYS 16 -8.779 -3.971 5.501 144 1HD LYS 16 2HD LYS 16 -6.245 -2.937 4.815 145 2HD LYS 16 1HD LYS 16 -5.941 -4.212 5.996 146 1HE LYS 16 2HE LYS 16 -6.094 -5.578 4.152 147 2HE LYS 16 1HE LYS 16 -7.839 -5.407 4.420 148 1HZ LYS 16 1HZ LYS 16 -7.430 -3.174 3.136 149 2HZ LYS 16 2HZ LYS 16 -7.691 -4.626 2.292 150 3HZ LYS 16 3HZ LYS 16 -6.113 -4.028 2.492 151 H CYS 17 H CYS 17 -10.901 -2.903 8.389 152 HA CYS 17 HA CYS 17 -9.562 -2.276 10.894 153 1HB CYS 17 2HB CYS 17 -11.573 -4.452 10.242 154 2HB CYS 17 1HB CYS 17 -11.294 -3.701 11.814 155 H ARG 18 H ARG 18 -8.209 -3.649 12.119 156 HA ARG 18 HA ARG 18 -6.752 -5.710 10.600 157 1HB ARG 18 2HB ARG 18 -6.529 -4.451 13.346 158 2HB ARG 18 1HB ARG 18 -5.438 -5.723 12.796 159 1HG ARG 18 2HG ARG 18 -5.744 -3.612 10.803 160 2HG ARG 18 1HG ARG 18 -5.127 -2.992 12.336 161 1HD ARG 18 2HD ARG 18 -3.133 -4.098 12.121 162 2HD ARG 18 1HD ARG 18 -3.901 -5.536 11.415 163 HE ARG 18 HE ARG 18 -4.221 -3.482 9.523 164 1HH1 ARG 18 1HH2 ARG 18 -1.931 -5.692 10.770 165 2HH1 ARG 18 2HH2 ARG 18 -0.702 -5.294 9.618 166 1HH2 ARG 18 1HH1 ARG 18 -2.518 -2.722 8.168 167 2HH2 ARG 18 2HH1 ARG 18 -1.034 -3.613 8.144 168 1HN NH2 19 1H ARG 18 -9.177 -6.864 10.729 169 2HN NH2 19 2H ARG 18 -9.301 -8.010 11.974 Start of MODEL 17 1 1H ARG 1 1HT ARG 1 -3.990 -14.633 6.648 2 2H ARG 1 2HT ARG 1 -4.272 -14.260 5.014 3 3H ARG 1 3HT ARG 1 -4.953 -15.658 5.699 4 HA ARG 1 HA ARG 1 -6.553 -13.765 5.416 5 1HB ARG 1 2HB ARG 1 -7.333 -14.138 7.840 6 2HB ARG 1 1HB ARG 1 -7.061 -15.587 6.872 7 1HG ARG 1 2HG ARG 1 -5.018 -16.069 7.941 8 2HG ARG 1 1HG ARG 1 -4.851 -14.425 8.558 9 1HD ARG 1 2HD ARG 1 -7.317 -15.454 9.566 10 2HD ARG 1 1HD ARG 1 -6.059 -16.671 9.863 11 HE ARG 1 HE ARG 1 -4.705 -14.527 10.654 12 1HH1 ARG 1 1HH2 ARG 1 -7.376 -16.058 11.915 13 2HH1 ARG 1 2HH2 ARG 1 -7.835 -14.783 12.993 14 1HH2 ARG 1 1HH1 ARG 1 -5.581 -12.500 11.678 15 2HH2 ARG 1 2HH1 ARG 1 -6.818 -12.769 12.859 16 H ARG 2 H ARG 2 -5.939 -11.600 5.134 17 HA ARG 2 HA ARG 2 -5.761 -9.901 7.451 18 1HB ARG 2 2HB ARG 2 -3.554 -10.964 7.600 19 2HB ARG 2 1HB ARG 2 -3.206 -10.510 5.933 20 1HG ARG 2 2HG ARG 2 -2.507 -8.475 6.589 21 2HG ARG 2 1HG ARG 2 -4.044 -8.179 7.401 22 1HD ARG 2 2HD ARG 2 -2.489 -8.067 9.178 23 2HD ARG 2 1HD ARG 2 -3.050 -9.749 9.270 24 HE ARG 2 HE ARG 2 -0.853 -9.549 7.423 25 1HH1 ARG 2 1HH1 ARG 2 -1.421 -11.495 9.793 26 2HH1 ARG 2 2HH1 ARG 2 0.000 -11.226 10.746 27 1HH2 ARG 2 1HH2 ARG 2 0.895 -8.325 9.070 28 2HH2 ARG 2 2HH2 ARG 2 1.311 -9.432 10.336 29 H TRP 3 H TRP 3 -6.860 -8.183 6.603 30 HA TRP 3 HA TRP 3 -6.006 -7.137 3.924 31 1HB TRP 3 2HB TRP 3 -8.868 -7.055 4.854 32 2HB TRP 3 1HB TRP 3 -8.239 -7.060 3.207 33 HD1 TRP 3 HD TRP 3 -8.068 -9.333 2.021 34 HE1 TRP 3 1HE TRP 3 -8.394 -11.789 2.738 35 HE3 TRP 3 3HE TRP 3 -8.586 -8.719 7.063 36 HZ2 TRP 3 2HZ TRP 3 -8.812 -13.288 5.137 37 HZ3 TRP 3 3HZ TRP 3 -8.946 -10.674 8.540 38 HH2 TRP 3 HH TRP 3 -9.062 -12.959 7.582 39 H CYS 4 H CYS 4 -4.806 -5.455 5.022 40 HA CYS 4 HA CYS 4 -6.549 -3.285 6.095 41 1HB CYS 4 2HB CYS 4 -5.010 -5.024 7.662 42 2HB CYS 4 1HB CYS 4 -4.037 -3.556 7.550 43 H PHE 5 H PHE 5 -5.901 -1.299 5.333 44 HA PHE 5 HA PHE 5 -3.321 -1.184 3.816 45 1HB PHE 5 2HB PHE 5 -5.903 0.403 3.649 46 2HB PHE 5 1HB PHE 5 -4.488 0.699 2.640 47 HD1 PHE 5 1HD PHE 5 -7.573 -0.919 2.715 48 HD2 PHE 5 2HD PHE 5 -3.488 -1.587 1.565 49 HE1 PHE 5 1HE PHE 5 -8.304 -2.705 1.158 50 HE2 PHE 5 2HE PHE 5 -4.219 -3.374 0.008 51 HZ PHE 5 HZ PHE 5 -6.626 -3.933 -0.196 52 H ARG 6 H ARG 6 -5.378 0.605 6.108 53 HA ARG 6 HA ARG 6 -4.889 2.550 7.392 54 1HB ARG 6 2HB ARG 6 -2.987 2.002 8.901 55 2HB ARG 6 1HB ARG 6 -4.052 0.618 8.656 56 1HG ARG 6 2HG ARG 6 -2.533 -0.389 7.100 57 2HG ARG 6 1HG ARG 6 -1.559 1.079 7.004 58 1HD ARG 6 2HD ARG 6 -1.281 0.733 9.603 59 2HD ARG 6 1HD ARG 6 -1.700 -0.948 9.218 60 HE ARG 6 HE ARG 6 0.767 0.399 8.451 61 1HH1 ARG 6 1HH1 ARG 6 0.070 -2.600 8.982 62 2HH1 ARG 6 2HH1 ARG 6 0.437 -3.266 7.427 63 1HH2 ARG 6 1HH2 ARG 6 0.537 -0.187 5.836 64 2HH2 ARG 6 2HH2 ARG 6 0.703 -1.900 5.645 65 H VAL 7 H VAL 7 -4.411 3.513 4.993 66 HA VAL 7 HA VAL 7 -1.616 4.605 5.056 67 HB VAL 7 HB VAL 7 -3.499 3.846 2.811 68 1HG1 VAL 7 1HG1 VAL 7 -1.192 5.754 2.847 69 2HG1 VAL 7 2HG1 VAL 7 -2.682 5.818 1.905 70 3HG1 VAL 7 3HG1 VAL 7 -1.392 4.708 1.441 71 1HG2 VAL 7 1HG2 VAL 7 -0.891 2.944 2.340 72 2HG2 VAL 7 2HG2 VAL 7 -2.240 1.973 2.929 73 3HG2 VAL 7 3HG2 VAL 7 -1.125 2.720 4.073 74 H CYS 8 H CYS 8 -2.198 6.478 6.283 75 HA CYS 8 HA CYS 8 -4.454 8.160 5.463 76 1HB CYS 8 2HB CYS 8 -2.162 8.822 7.328 77 2HB CYS 8 1HB CYS 8 -3.804 9.463 7.368 78 H TYR 9 H TYR 9 -4.338 9.828 4.010 79 HA TYR 9 HA TYR 9 -1.625 10.627 3.013 80 1HB TYR 9 2HB TYR 9 -4.322 10.186 1.816 81 2HB TYR 9 1HB TYR 9 -3.329 11.459 1.103 82 HD1 TYR 9 1HD TYR 9 -0.617 10.488 1.320 83 HD2 TYR 9 2HD TYR 9 -4.206 8.301 0.434 84 HE1 TYR 9 1HE TYR 9 0.722 8.777 0.125 85 HE2 TYR 9 2HE TYR 9 -2.867 6.590 -0.763 86 HH TYR 9 HH TYR 9 -0.499 5.756 -0.727 87 H ARG 10 H ARG 10 -2.656 11.828 5.394 88 HA ARG 10 HA ARG 10 -2.981 13.971 6.309 89 1HB ARG 10 2HB ARG 10 -1.104 14.349 4.658 90 2HB ARG 10 1HB ARG 10 -2.320 14.848 3.481 91 1HG ARG 10 2HG ARG 10 -1.425 16.832 4.571 92 2HG ARG 10 1HG ARG 10 -3.094 16.598 5.093 93 1HD ARG 10 2HD ARG 10 -1.651 15.112 6.948 94 2HD ARG 10 1HD ARG 10 -0.639 16.548 6.691 95 HE ARG 10 HE ARG 10 -2.409 17.908 7.530 96 1HH1 ARG 10 1HH1 ARG 10 -2.858 15.007 8.828 97 2HH1 ARG 10 2HH1 ARG 10 -4.590 15.007 8.847 98 1HH2 ARG 10 1HH2 ARG 10 -4.876 17.765 6.764 99 2HH2 ARG 10 2HH2 ARG 10 -5.732 16.569 7.679 100 H GLY 11 H GLY 11 -5.352 12.822 5.822 101 1HA GLY 11 2HA GLY 11 -7.379 14.508 5.810 102 2HA GLY 11 1HA GLY 11 -6.941 14.663 4.108 103 H PHE 12 H PHE 12 -6.177 11.875 3.777 104 HA PHE 12 HA PHE 12 -8.801 10.488 4.186 105 1HB PHE 12 2HB PHE 12 -7.261 11.126 1.697 106 2HB PHE 12 1HB PHE 12 -8.166 9.613 1.752 107 HD1 PHE 12 1HD PHE 12 -10.639 9.802 2.658 108 HD2 PHE 12 2HD PHE 12 -8.370 13.084 1.066 109 HE1 PHE 12 1HE PHE 12 -12.741 11.041 2.215 110 HE2 PHE 12 2HE PHE 12 -10.472 14.323 0.624 111 HZ PHE 12 HZ PHE 12 -12.658 13.302 1.198 112 H CYS 13 H CYS 13 -8.355 8.640 5.312 113 HA CYS 13 HA CYS 13 -5.825 7.159 4.660 114 1HB CYS 13 2HB CYS 13 -5.855 8.461 6.836 115 2HB CYS 13 1HB CYS 13 -7.172 7.414 7.365 116 H TYR 14 H TYR 14 -6.063 4.954 4.418 117 HA TYR 14 HA TYR 14 -8.850 3.905 4.418 118 1HB TYR 14 2HB TYR 14 -6.533 3.678 2.789 119 2HB TYR 14 1HB TYR 14 -6.839 2.077 3.465 120 HD1 TYR 14 1HD TYR 14 -8.516 0.711 2.552 121 HD2 TYR 14 2HD TYR 14 -8.572 4.936 1.780 122 HE1 TYR 14 1HE TYR 14 -10.396 0.397 0.965 123 HE2 TYR 14 2HE TYR 14 -10.450 4.621 0.192 124 HH TYR 14 HH TYR 14 -12.245 1.756 0.016 125 H ARG 15 H ARG 15 -9.127 3.499 6.694 126 HA ARG 15 HA ARG 15 -7.245 1.513 7.908 127 1HB ARG 15 2HB ARG 15 -8.769 3.854 8.798 128 2HB ARG 15 1HB ARG 15 -8.972 2.465 9.867 129 1HG ARG 15 2HG ARG 15 -6.647 2.307 10.291 130 2HG ARG 15 1HG ARG 15 -6.242 3.330 8.912 131 1HD ARG 15 2HD ARG 15 -6.709 5.284 10.053 132 2HD ARG 15 1HD ARG 15 -7.980 4.526 11.034 133 HE ARG 15 HE ARG 15 -5.963 3.237 12.100 134 1HH1 ARG 15 1HH1 ARG 15 -3.867 4.768 10.632 135 2HH1 ARG 15 2HH1 ARG 15 -3.478 6.032 11.749 136 1HH2 ARG 15 1HH2 ARG 15 -6.346 5.596 13.649 137 2HH2 ARG 15 2HH2 ARG 15 -4.882 6.501 13.458 138 H LYS 16 H LYS 16 -8.351 -0.246 6.668 139 HA LYS 16 HA LYS 16 -11.019 -0.951 7.854 140 1HB LYS 16 2HB LYS 16 -9.814 -1.212 5.102 141 2HB LYS 16 1HB LYS 16 -11.141 -2.265 5.596 142 1HG LYS 16 2HG LYS 16 -11.656 0.516 6.300 143 2HG LYS 16 1HG LYS 16 -11.389 0.318 4.567 144 1HD LYS 16 2HD LYS 16 -13.047 -1.572 4.595 145 2HD LYS 16 1HD LYS 16 -13.397 -1.174 6.277 146 1HE LYS 16 2HE LYS 16 -14.391 0.881 5.722 147 2HE LYS 16 1HE LYS 16 -13.559 0.967 4.156 148 1HZ LYS 16 1HZ LYS 16 -15.737 -0.883 4.953 149 2HZ LYS 16 2HZ LYS 16 -14.781 -1.129 3.570 150 3HZ LYS 16 3HZ LYS 16 -15.754 0.258 3.698 151 H CYS 17 H CYS 17 -10.891 -2.738 9.144 152 HA CYS 17 HA CYS 17 -9.098 -4.978 8.370 153 1HB CYS 17 2HB CYS 17 -8.504 -2.990 10.337 154 2HB CYS 17 1HB CYS 17 -8.809 -4.509 11.181 155 H ARG 18 H ARG 18 -10.603 -6.619 8.323 156 HA ARG 18 HA ARG 18 -12.251 -7.058 10.773 157 1HB ARG 18 2HB ARG 18 -13.199 -5.927 8.411 158 2HB ARG 18 1HB ARG 18 -13.658 -7.624 8.269 159 1HG ARG 18 2HG ARG 18 -15.310 -7.340 9.767 160 2HG ARG 18 1HG ARG 18 -14.159 -6.730 10.958 161 1HD ARG 18 2HD ARG 18 -15.921 -5.043 10.447 162 2HD ARG 18 1HD ARG 18 -14.319 -4.468 9.944 163 HE ARG 18 HE ARG 18 -15.667 -5.973 7.848 164 1HH1 ARG 18 1HH2 ARG 18 -17.512 -3.706 8.777 165 2HH1 ARG 18 2HH2 ARG 18 -17.057 -2.447 7.679 166 1HH2 ARG 18 1HH1 ARG 18 -14.126 -4.010 6.686 167 2HH2 ARG 18 2HH1 ARG 18 -15.140 -2.619 6.495 168 1HN NH2 19 1H ARG 18 -10.733 -8.905 11.138 169 2HN NH2 19 2H ARG 18 -10.846 -10.308 10.189
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