NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
572719 | 2rtv | 11539 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LYS 1 HT1 LYS 1 -13.983 -3.127 -0.205 2 H2 LYS 1 HT2 LYS 1 -13.344 -2.903 -1.782 3 H3 LYS 1 HT3 LYS 1 -14.727 -2.019 -1.280 4 HA LYS 1 HA LYS 1 -12.572 -0.807 -1.313 5 HB2 LYS 1 HB2 LYS 1 -14.381 -1.042 1.086 6 HB3 LYS 1 HB1 LYS 1 -13.118 0.178 0.999 7 HG2 LYS 1 HG2 LYS 1 -14.184 1.368 -0.638 8 HG3 LYS 1 HG1 LYS 1 -15.044 -0.043 -1.257 9 HD2 LYS 1 HD2 LYS 1 -16.802 0.880 -0.188 10 HD3 LYS 1 HD1 LYS 1 -16.085 0.116 1.232 11 HE2 LYS 1 HE2 LYS 1 -15.745 2.972 0.328 12 HE3 LYS 1 HE1 LYS 1 -16.605 2.403 1.758 13 HZ1 LYS 1 HZ1 LYS 1 -13.693 2.433 1.258 14 HZ2 LYS 1 HZ2 LYS 1 -14.370 1.436 2.445 15 HZ3 LYS 1 HZ3 LYS 1 -14.550 3.115 2.548 16 H TRP 2 HN TRP 2 -10.662 -2.017 -1.339 17 HA TRP 2 HA TRP 2 -9.749 -3.050 1.260 18 HB2 TRP 2 HB2 TRP 2 -8.579 -3.631 -1.466 19 HB3 TRP 2 HB1 TRP 2 -8.187 -4.435 0.050 20 HD1 TRP 2 HD1 TRP 2 -10.303 -5.901 1.158 21 HE1 TRP 2 HE1 TRP 2 -12.063 -7.328 -0.064 22 HE3 TRP 2 HE3 TRP 2 -9.872 -3.891 -3.523 23 HZ2 TRP 2 HZ2 TRP 2 -13.127 -7.569 -2.667 24 HZ3 TRP 2 HZ3 TRP 2 -11.297 -4.777 -5.323 25 HH2 TRP 2 HH2 TRP 2 -12.890 -6.578 -4.902 26 H CYS 3 HN CYS 3 -8.485 -1.706 2.348 27 HA CYS 3 HA CYS 3 -6.717 0.104 0.839 28 HB2 CYS 3 HB2 CYS 3 -8.535 1.069 2.375 29 HB3 CYS 3 HB1 CYS 3 -7.546 0.489 3.710 30 H PHE 4 HN PHE 4 -4.655 -0.464 0.848 31 HA PHE 4 HA PHE 4 -3.468 -1.510 3.310 32 HB2 PHE 4 HB2 PHE 4 -3.484 -2.872 0.635 33 HB3 PHE 4 HB1 PHE 4 -2.137 -3.112 1.742 34 HD1 PHE 4 HD1 PHE 4 -5.783 -3.526 1.341 35 HD2 PHE 4 HD2 PHE 4 -2.326 -4.541 3.605 36 HE1 PHE 4 HE1 PHE 4 -7.070 -5.259 2.522 37 HE2 PHE 4 HE2 PHE 4 -3.606 -6.277 4.789 38 HZ PHE 4 HZ PHE 4 -5.981 -6.638 4.248 39 H ARG 5 HN ARG 5 -1.983 -0.028 3.783 40 HA ARG 5 HA ARG 5 -0.364 1.093 1.595 41 HB2 ARG 5 HB2 ARG 5 0.140 2.941 3.193 42 HB3 ARG 5 HB1 ARG 5 -1.561 2.818 2.765 43 HG2 ARG 5 HG2 ARG 5 -0.804 1.310 5.159 44 HG3 ARG 5 HG1 ARG 5 -0.602 3.058 5.293 45 HD2 ARG 5 HD2 ARG 5 -3.037 2.911 4.115 46 HD3 ARG 5 HD1 ARG 5 -3.051 1.442 5.090 47 HE ARG 5 HE ARG 5 -2.208 3.321 6.835 48 HH11 ARG 5 HH11 ARG 5 -4.941 3.145 4.672 49 HH12 ARG 5 HH12 ARG 5 -5.962 4.112 5.682 50 HH21 ARG 5 HH21 ARG 5 -3.549 4.593 8.166 51 HH22 ARG 5 HH22 ARG 5 -5.172 4.935 7.665 52 H VAL 6 HN VAL 6 1.748 0.666 1.515 53 HA VAL 6 HA VAL 6 3.173 -0.134 3.932 54 HB VAL 6 HB VAL 6 4.206 -2.078 2.773 55 HG11 VAL 6 HG11 VAL 6 2.244 -3.579 3.013 56 HG12 VAL 6 HG12 VAL 6 1.217 -2.152 3.160 57 HG13 VAL 6 HG13 VAL 6 2.455 -2.476 4.373 58 HG21 VAL 6 HG21 VAL 6 3.639 -1.281 0.469 59 HG22 VAL 6 HG22 VAL 6 1.974 -1.776 0.771 60 HG23 VAL 6 HG23 VAL 6 3.265 -2.977 0.771 61 H CYS 7 HN CYS 7 5.344 0.335 3.899 62 HA CYS 7 HA CYS 7 6.406 1.531 1.427 63 HB2 CYS 7 HB2 CYS 7 5.731 3.018 3.592 64 HB3 CYS 7 HB1 CYS 7 7.403 2.630 3.985 65 H TYR 8 HN TYR 8 8.161 0.514 0.743 66 HA TYR 8 HA TYR 8 9.984 -0.659 2.731 67 HB2 TYR 8 HB2 TYR 8 8.373 -2.193 1.161 68 HB3 TYR 8 HB1 TYR 8 9.807 -2.072 0.146 69 HD1 TYR 8 HD2 TYR 8 8.504 -3.259 3.378 70 HD2 TYR 8 HD1 TYR 8 11.852 -3.174 0.754 71 HE1 TYR 8 HE2 TYR 8 9.582 -5.026 4.705 72 HE2 TYR 8 HE1 TYR 8 12.939 -4.941 2.074 73 HH TYR 8 HH TYR 8 11.878 -6.913 3.736 74 H ARG 9 HN ARG 9 12.188 -0.907 2.003 75 HA ARG 9 HA ARG 9 13.211 1.357 0.735 76 HB2 ARG 9 HB2 ARG 9 14.288 -0.639 2.210 77 HB3 ARG 9 HB1 ARG 9 14.868 -1.090 0.613 78 HG2 ARG 9 HG2 ARG 9 16.143 0.821 0.390 79 HG3 ARG 9 HG1 ARG 9 15.196 1.715 1.580 80 HD2 ARG 9 HD2 ARG 9 16.158 -0.325 3.092 81 HD3 ARG 9 HD1 ARG 9 17.480 -0.096 1.949 82 HE ARG 9 HE ARG 9 16.572 2.366 3.082 83 HH11 ARG 9 HH11 ARG 9 18.603 -0.416 3.644 84 HH12 ARG 9 HH12 ARG 9 19.652 0.416 4.742 85 HH21 ARG 9 HH21 ARG 9 17.952 3.462 4.525 86 HH22 ARG 9 HH22 ARG 9 19.283 2.618 5.242 87 H GLY 10 HN GLY 10 12.199 -1.720 -0.564 88 HA2 GLY 10 HA2 GLY 10 13.341 -1.097 -3.183 89 HA3 GLY 10 HA1 GLY 10 12.576 -2.609 -2.718 90 H ILE 11 HN ILE 11 10.276 -1.100 -1.537 91 HA ILE 11 HA ILE 11 9.046 0.141 -3.862 92 HB ILE 11 HB ILE 11 7.008 -1.344 -3.606 93 HG12 ILE 11 HG12 ILE 11 9.024 -3.102 -2.187 94 HG13 ILE 11 HG11 ILE 11 7.609 -2.354 -1.452 95 HG21 ILE 11 HG21 ILE 11 7.875 -3.037 -5.104 96 HG22 ILE 11 HG22 ILE 11 9.527 -2.660 -4.614 97 HG23 ILE 11 HG23 ILE 11 8.575 -1.467 -5.500 98 HD11 ILE 11 HD11 ILE 11 6.586 -4.281 -1.875 99 HD12 ILE 11 HD12 ILE 11 7.838 -4.797 -3.005 100 HD13 ILE 11 HD13 ILE 11 6.534 -3.745 -3.554 101 H CYS 12 HN CYS 12 8.031 1.891 -3.162 102 HA CYS 12 HA CYS 12 6.690 1.803 -0.545 103 HB2 CYS 12 HB2 CYS 12 8.818 3.608 -1.464 104 HB3 CYS 12 HB1 CYS 12 7.427 4.436 -0.772 105 H TYR 13 HN TYR 13 4.590 1.881 -1.027 106 HA TYR 13 HA TYR 13 3.528 4.185 -2.377 107 HB2 TYR 13 HB2 TYR 13 2.198 2.728 -4.006 108 HB3 TYR 13 HB1 TYR 13 3.900 2.985 -4.375 109 HD1 TYR 13 HD1 TYR 13 1.784 0.566 -2.457 110 HD2 TYR 13 HD2 TYR 13 5.103 1.142 -5.055 111 HE1 TYR 13 HE1 TYR 13 2.122 -1.867 -2.555 112 HE2 TYR 13 HE2 TYR 13 5.450 -1.290 -5.161 113 HH TYR 13 HH TYR 13 4.179 -3.348 -4.827 114 H ARG 14 HN ARG 14 1.129 4.187 -2.359 115 HA ARG 14 HA ARG 14 0.072 2.506 -0.181 116 HB2 ARG 14 HB2 ARG 14 -1.443 4.507 0.296 117 HB3 ARG 14 HB1 ARG 14 0.245 4.654 0.766 118 HG2 ARG 14 HG2 ARG 14 -0.523 5.640 -1.922 119 HG3 ARG 14 HG1 ARG 14 -1.038 6.577 -0.518 120 HD2 ARG 14 HD2 ARG 14 1.268 6.717 0.252 121 HD3 ARG 14 HD1 ARG 14 1.797 5.734 -1.112 122 HE ARG 14 HE ARG 14 0.391 8.091 -1.924 123 HH11 ARG 14 HH11 ARG 14 3.496 6.857 -0.919 124 HH12 ARG 14 HH12 ARG 14 4.391 8.104 -1.721 125 HH21 ARG 14 HH21 ARG 14 1.566 9.731 -2.981 126 HH22 ARG 14 HH22 ARG 14 3.295 9.736 -2.891 127 H ARG 15 HN ARG 15 -1.933 1.625 -0.444 128 HA ARG 15 HA ARG 15 -3.308 2.194 -2.987 129 HB2 ARG 15 HB2 ARG 15 -2.177 0.003 -3.035 130 HB3 ARG 15 HB1 ARG 15 -3.070 -0.483 -1.600 131 HG2 ARG 15 HG2 ARG 15 -4.021 -1.410 -3.661 132 HG3 ARG 15 HG1 ARG 15 -5.157 -0.361 -2.809 133 HD2 ARG 15 HD2 ARG 15 -4.956 1.341 -4.378 134 HD3 ARG 15 HD1 ARG 15 -3.414 0.735 -4.981 135 HE ARG 15 HE ARG 15 -6.034 -0.044 -5.843 136 HH11 ARG 15 HH11 ARG 15 -2.715 -1.082 -5.554 137 HH12 ARG 15 HH12 ARG 15 -2.834 -2.240 -6.836 138 HH21 ARG 15 HH21 ARG 15 -6.194 -1.567 -7.529 139 HH22 ARG 15 HH22 ARG 15 -4.809 -2.515 -7.957 140 H CYS 16 HN CYS 16 -5.249 3.040 -2.683 141 HA CYS 16 HA CYS 16 -7.087 1.937 -0.770 142 HB2 CYS 16 HB2 CYS 16 -5.506 3.794 0.334 143 HB3 CYS 16 HB1 CYS 16 -6.708 4.861 -0.382 144 H ARG 17 HN ARG 17 -8.101 1.576 -2.851 145 HA ARG 17 HA ARG 17 -9.544 3.965 -3.792 146 HB2 ARG 17 HB2 ARG 17 -7.717 2.836 -5.330 147 HB3 ARG 17 HB1 ARG 17 -9.013 1.694 -5.658 148 HG2 ARG 17 HG2 ARG 17 -9.742 4.538 -5.864 149 HG3 ARG 17 HG1 ARG 17 -8.595 3.946 -7.067 150 HD2 ARG 17 HD2 ARG 17 -10.447 1.949 -7.043 151 HD3 ARG 17 HD1 ARG 17 -11.451 3.363 -6.725 152 HE ARG 17 HE ARG 17 -10.193 2.670 -9.191 153 HH11 ARG 17 HH11 ARG 17 -11.248 5.365 -7.241 154 HH12 ARG 17 HH12 ARG 17 -11.445 6.428 -8.594 155 HH21 ARG 17 HH21 ARG 17 -10.451 4.067 -10.972 156 HH22 ARG 17 HH22 ARG 17 -10.993 5.692 -10.712 157 HN1 NH2 18 HN1 NH2 18 -10.375 2.107 -1.776 158 HN2 NH2 18 HN2 NH2 18 -11.791 1.308 -2.361 Start of MODEL 2 1 H1 LYS 1 HT1 LYS 1 -11.004 -4.537 4.789 2 H2 LYS 1 HT2 LYS 1 -9.969 -4.619 6.155 3 H3 LYS 1 HT3 LYS 1 -9.383 -5.063 4.605 4 HA LYS 1 HA LYS 1 -10.037 -2.409 5.653 5 HB2 LYS 1 HB2 LYS 1 -7.642 -3.431 4.125 6 HB3 LYS 1 HB1 LYS 1 -7.774 -1.931 5.034 7 HG2 LYS 1 HG2 LYS 1 -7.829 -4.699 6.218 8 HG3 LYS 1 HG1 LYS 1 -6.439 -3.611 6.208 9 HD2 LYS 1 HD2 LYS 1 -7.391 -2.170 7.743 10 HD3 LYS 1 HD1 LYS 1 -9.035 -2.685 7.362 11 HE2 LYS 1 HE2 LYS 1 -8.116 -3.437 9.597 12 HE3 LYS 1 HE1 LYS 1 -8.790 -4.697 8.566 13 HZ1 LYS 1 HZ1 LYS 1 -6.494 -5.016 9.725 14 HZ2 LYS 1 HZ2 LYS 1 -5.916 -4.130 8.406 15 HZ3 LYS 1 HZ3 LYS 1 -6.741 -5.585 8.150 16 H TRP 2 HN TRP 2 -10.100 -0.660 4.177 17 HA TRP 2 HA TRP 2 -11.078 -1.435 1.521 18 HB2 TRP 2 HB2 TRP 2 -11.934 0.971 1.499 19 HB3 TRP 2 HB1 TRP 2 -12.705 -0.133 2.634 20 HD1 TRP 2 HD1 TRP 2 -9.339 1.603 3.327 21 HE1 TRP 2 HE1 TRP 2 -9.630 3.142 5.369 22 HE3 TRP 2 HE3 TRP 2 -14.384 1.119 3.998 23 HZ2 TRP 2 HZ2 TRP 2 -11.720 4.032 7.044 24 HZ3 TRP 2 HZ3 TRP 2 -15.451 2.348 5.843 25 HH2 TRP 2 HH2 TRP 2 -14.146 3.774 7.334 26 H CYS 3 HN CYS 3 -8.238 -1.301 2.218 27 HA CYS 3 HA CYS 3 -7.368 0.265 -0.028 28 HB2 CYS 3 HB2 CYS 3 -6.873 1.176 2.771 29 HB3 CYS 3 HB1 CYS 3 -5.583 1.379 1.590 30 H PHE 4 HN PHE 4 -4.755 0.280 0.116 31 HA PHE 4 HA PHE 4 -3.783 -2.247 1.191 32 HB2 PHE 4 HB2 PHE 4 -4.677 -2.251 -1.371 33 HB3 PHE 4 HB1 PHE 4 -2.997 -1.784 -1.621 34 HD1 PHE 4 HD1 PHE 4 -4.867 -4.242 0.482 35 HD2 PHE 4 HD2 PHE 4 -1.577 -3.505 -2.114 36 HE1 PHE 4 HE1 PHE 4 -4.190 -6.599 0.679 37 HE2 PHE 4 HE2 PHE 4 -0.893 -5.861 -1.923 38 HZ PHE 4 HZ PHE 4 -2.200 -7.412 -0.526 39 H ARG 5 HN ARG 5 -2.219 -1.413 2.445 40 HA ARG 5 HA ARG 5 -0.434 0.626 1.331 41 HB2 ARG 5 HB2 ARG 5 0.326 0.965 3.629 42 HB3 ARG 5 HB1 ARG 5 -1.424 1.100 3.523 43 HG2 ARG 5 HG2 ARG 5 -1.125 -1.534 4.118 44 HG3 ARG 5 HG1 ARG 5 0.238 -0.820 4.982 45 HD2 ARG 5 HD2 ARG 5 -2.225 0.702 5.297 46 HD3 ARG 5 HD1 ARG 5 -2.372 -0.958 5.872 47 HE ARG 5 HE ARG 5 -0.924 -0.469 7.586 48 HH11 ARG 5 HH11 ARG 5 -0.863 2.127 5.254 49 HH12 ARG 5 HH12 ARG 5 0.058 3.185 6.270 50 HH21 ARG 5 HH21 ARG 5 0.287 0.920 8.922 51 HH22 ARG 5 HH22 ARG 5 0.711 2.500 8.351 52 H VAL 6 HN VAL 6 1.264 -0.166 0.277 53 HA VAL 6 HA VAL 6 2.680 -2.474 1.449 54 HB VAL 6 HB VAL 6 3.476 -2.928 -0.917 55 HG11 VAL 6 HG11 VAL 6 2.022 -4.553 -0.322 56 HG12 VAL 6 HG12 VAL 6 0.996 -3.762 -1.519 57 HG13 VAL 6 HG13 VAL 6 0.784 -3.407 0.195 58 HG21 VAL 6 HG21 VAL 6 2.356 -0.537 -1.515 59 HG22 VAL 6 HG22 VAL 6 1.070 -1.636 -2.009 60 HG23 VAL 6 HG23 VAL 6 2.684 -1.802 -2.698 61 H CYS 7 HN CYS 7 4.218 -1.335 2.576 62 HA CYS 7 HA CYS 7 5.883 0.556 1.065 63 HB2 CYS 7 HB2 CYS 7 4.749 0.977 3.446 64 HB3 CYS 7 HB1 CYS 7 6.229 0.202 4.001 65 H TYR 8 HN TYR 8 7.703 -0.217 0.253 66 HA TYR 8 HA TYR 8 8.943 -2.566 1.500 67 HB2 TYR 8 HB2 TYR 8 9.275 -1.357 -1.251 68 HB3 TYR 8 HB1 TYR 8 10.217 -2.720 -0.656 69 HD1 TYR 8 HD1 TYR 8 6.800 -1.609 -1.540 70 HD2 TYR 8 HD2 TYR 8 9.328 -4.918 -0.670 71 HE1 TYR 8 HE1 TYR 8 5.039 -3.147 -2.300 72 HE2 TYR 8 HE2 TYR 8 7.575 -6.465 -1.429 73 HH TYR 8 HH TYR 8 5.186 -6.525 -1.754 74 H ARG 9 HN ARG 9 11.224 -2.636 1.823 75 HA ARG 9 HA ARG 9 12.306 -0.411 3.093 76 HB2 ARG 9 HB2 ARG 9 13.403 -2.997 2.099 77 HB3 ARG 9 HB1 ARG 9 14.545 -1.745 2.565 78 HG2 ARG 9 HG2 ARG 9 13.618 -1.664 4.788 79 HG3 ARG 9 HG1 ARG 9 12.356 -2.810 4.337 80 HD2 ARG 9 HD2 ARG 9 13.753 -4.591 4.429 81 HD3 ARG 9 HD1 ARG 9 15.141 -3.668 3.856 82 HE ARG 9 HE ARG 9 14.362 -2.901 6.489 83 HH11 ARG 9 HH11 ARG 9 16.106 -5.325 4.681 84 HH12 ARG 9 HH12 ARG 9 17.137 -5.749 6.005 85 HH21 ARG 9 HH21 ARG 9 15.719 -3.458 8.232 86 HH22 ARG 9 HH22 ARG 9 16.919 -4.690 8.021 87 H GLY 10 HN GLY 10 12.388 -1.344 -0.265 88 HA2 GLY 10 HA2 GLY 10 14.471 0.564 -0.927 89 HA3 GLY 10 HA1 GLY 10 13.605 -0.471 -2.053 90 H ILE 11 HN ILE 11 10.968 0.321 -1.205 91 HA ILE 11 HA ILE 11 10.777 3.178 -1.558 92 HB ILE 11 HB ILE 11 9.351 2.992 -3.608 93 HG12 ILE 11 HG12 ILE 11 10.193 0.800 -4.938 94 HG13 ILE 11 HG11 ILE 11 10.169 0.160 -3.298 95 HG21 ILE 11 HG21 ILE 11 11.727 3.732 -3.621 96 HG22 ILE 11 HG22 ILE 11 11.192 3.009 -5.138 97 HG23 ILE 11 HG23 ILE 11 12.191 2.077 -4.022 98 HD11 ILE 11 HD11 ILE 11 8.075 -0.332 -4.270 99 HD12 ILE 11 HD12 ILE 11 7.882 1.319 -4.858 100 HD13 ILE 11 HD13 ILE 11 7.805 0.984 -3.129 101 H CYS 12 HN CYS 12 8.386 3.812 -1.816 102 HA CYS 12 HA CYS 12 6.688 1.922 -0.327 103 HB2 CYS 12 HB2 CYS 12 7.665 4.033 0.913 104 HB3 CYS 12 HB1 CYS 12 6.372 4.872 0.063 105 H TYR 13 HN TYR 13 4.431 2.067 -0.720 106 HA TYR 13 HA TYR 13 3.463 3.820 -2.804 107 HB2 TYR 13 HB2 TYR 13 4.514 1.906 -4.033 108 HB3 TYR 13 HB1 TYR 13 3.369 0.828 -3.241 109 HD1 TYR 13 HD1 TYR 13 3.632 3.696 -5.574 110 HD2 TYR 13 HD2 TYR 13 1.177 0.561 -4.074 111 HE1 TYR 13 HE1 TYR 13 1.998 4.129 -7.361 112 HE2 TYR 13 HE2 TYR 13 -0.462 0.984 -5.858 113 HH TYR 13 HH TYR 13 -0.304 2.055 -8.289 114 H ARG 14 HN ARG 14 1.112 3.528 -3.176 115 HA ARG 14 HA ARG 14 -0.276 2.154 -0.994 116 HB2 ARG 14 HB2 ARG 14 -0.737 5.049 -1.738 117 HB3 ARG 14 HB1 ARG 14 -1.687 4.129 -0.580 118 HG2 ARG 14 HG2 ARG 14 0.137 3.972 0.927 119 HG3 ARG 14 HG1 ARG 14 1.266 4.595 -0.278 120 HD2 ARG 14 HD2 ARG 14 0.931 6.552 0.778 121 HD3 ARG 14 HD1 ARG 14 -0.536 6.607 -0.198 122 HE ARG 14 HE ARG 14 -1.307 5.271 2.030 123 HH11 ARG 14 HH11 ARG 14 0.285 8.329 1.492 124 HH12 ARG 14 HH12 ARG 14 -0.372 9.064 2.916 125 HH21 ARG 14 HH21 ARG 14 -2.172 6.236 3.903 126 HH22 ARG 14 HH22 ARG 14 -1.768 7.875 4.285 127 H ARG 15 HN ARG 15 -2.545 1.803 -1.395 128 HA ARG 15 HA ARG 15 -3.471 2.265 -4.124 129 HB2 ARG 15 HB2 ARG 15 -2.266 -0.018 -3.857 130 HB3 ARG 15 HB1 ARG 15 -3.707 -0.498 -2.971 131 HG2 ARG 15 HG2 ARG 15 -4.451 -1.141 -4.979 132 HG3 ARG 15 HG1 ARG 15 -4.808 0.573 -5.204 133 HD2 ARG 15 HD2 ARG 15 -2.052 -0.220 -5.842 134 HD3 ARG 15 HD1 ARG 15 -3.288 -0.921 -6.885 135 HE ARG 15 HE ARG 15 -2.462 1.830 -6.778 136 HH11 ARG 15 HH11 ARG 15 -5.053 -0.347 -7.628 137 HH12 ARG 15 HH12 ARG 15 -5.769 0.748 -8.763 138 HH21 ARG 15 HH21 ARG 15 -3.401 3.271 -8.270 139 HH22 ARG 15 HH22 ARG 15 -4.831 2.802 -9.128 140 H CYS 16 HN CYS 16 -5.470 3.027 -4.040 141 HA CYS 16 HA CYS 16 -7.405 1.901 -2.195 142 HB2 CYS 16 HB2 CYS 16 -6.637 4.825 -2.122 143 HB3 CYS 16 HB1 CYS 16 -8.070 4.157 -1.347 144 H ARG 17 HN ARG 17 -9.510 2.114 -2.884 145 HA ARG 17 HA ARG 17 -9.848 2.876 -5.649 146 HB2 ARG 17 HB2 ARG 17 -12.001 1.952 -3.749 147 HB3 ARG 17 HB1 ARG 17 -12.004 1.866 -5.504 148 HG2 ARG 17 HG2 ARG 17 -9.828 0.393 -5.009 149 HG3 ARG 17 HG1 ARG 17 -10.727 0.096 -3.519 150 HD2 ARG 17 HD2 ARG 17 -12.712 -0.462 -4.977 151 HD3 ARG 17 HD1 ARG 17 -11.606 -0.430 -6.349 152 HE ARG 17 HE ARG 17 -10.768 -2.455 -5.682 153 HH11 ARG 17 HH11 ARG 17 -12.649 -1.091 -3.078 154 HH12 ARG 17 HH12 ARG 17 -12.593 -2.530 -2.116 155 HH21 ARG 17 HH21 ARG 17 -10.694 -4.350 -4.419 156 HH22 ARG 17 HH22 ARG 17 -11.484 -4.380 -2.877 157 HN1 NH2 18 HN1 NH2 18 -10.618 4.752 -6.365 158 HN2 NH2 18 HN2 NH2 18 -11.417 5.952 -5.413 Start of MODEL 3 1 H1 LYS 1 HT1 LYS 1 -12.936 -4.753 -1.273 2 H2 LYS 1 HT2 LYS 1 -11.883 -5.594 -2.336 3 H3 LYS 1 HT3 LYS 1 -11.825 -3.881 -2.244 4 HA LYS 1 HA LYS 1 -11.281 -5.629 0.049 5 HB2 LYS 1 HB2 LYS 1 -9.792 -6.042 -1.965 6 HB3 LYS 1 HB1 LYS 1 -9.251 -4.377 -1.805 7 HG2 LYS 1 HG2 LYS 1 -8.189 -4.793 0.233 8 HG3 LYS 1 HG1 LYS 1 -9.064 -6.306 0.480 9 HD2 LYS 1 HD2 LYS 1 -7.874 -7.174 -1.580 10 HD3 LYS 1 HD1 LYS 1 -6.854 -5.737 -1.485 11 HE2 LYS 1 HE2 LYS 1 -5.726 -6.497 0.320 12 HE3 LYS 1 HE1 LYS 1 -7.150 -7.269 1.016 13 HZ1 LYS 1 HZ1 LYS 1 -5.156 -8.654 0.021 14 HZ2 LYS 1 HZ2 LYS 1 -6.030 -8.447 -1.412 15 HZ3 LYS 1 HZ3 LYS 1 -6.755 -9.198 -0.081 16 H TRP 2 HN TRP 2 -9.852 -4.440 1.588 17 HA TRP 2 HA TRP 2 -10.882 -1.753 1.952 18 HB2 TRP 2 HB2 TRP 2 -9.383 -3.700 3.666 19 HB3 TRP 2 HB1 TRP 2 -9.405 -1.996 4.108 20 HD1 TRP 2 HD1 TRP 2 -11.307 -5.091 4.618 21 HE1 TRP 2 HE1 TRP 2 -13.630 -4.592 5.604 22 HE3 TRP 2 HE3 TRP 2 -11.467 -0.046 3.804 23 HZ2 TRP 2 HZ2 TRP 2 -15.309 -2.355 5.988 24 HZ3 TRP 2 HZ3 TRP 2 -13.468 1.199 4.511 25 HH2 TRP 2 HH2 TRP 2 -15.350 0.067 5.579 26 H CYS 3 HN CYS 3 -9.277 -0.088 2.836 27 HA CYS 3 HA CYS 3 -7.197 0.230 0.853 28 HB2 CYS 3 HB2 CYS 3 -8.220 2.012 3.065 29 HB3 CYS 3 HB1 CYS 3 -6.869 2.455 2.026 30 H PHE 4 HN PHE 4 -5.043 0.071 1.159 31 HA PHE 4 HA PHE 4 -3.955 -0.101 3.852 32 HB2 PHE 4 HB2 PHE 4 -2.686 -2.212 3.179 33 HB3 PHE 4 HB1 PHE 4 -4.397 -2.405 3.546 34 HD1 PHE 4 HD1 PHE 4 -1.887 -2.329 0.866 35 HD2 PHE 4 HD2 PHE 4 -5.962 -3.054 1.863 36 HE1 PHE 4 HE1 PHE 4 -2.233 -3.382 -1.330 37 HE2 PHE 4 HE2 PHE 4 -6.314 -4.110 -0.331 38 HZ PHE 4 HZ PHE 4 -4.448 -4.275 -1.931 39 H ARG 5 HN ARG 5 -1.565 -0.119 3.847 40 HA ARG 5 HA ARG 5 -0.400 0.952 1.372 41 HB2 ARG 5 HB2 ARG 5 -0.556 2.258 4.040 42 HB3 ARG 5 HB1 ARG 5 0.939 2.445 3.136 43 HG2 ARG 5 HG2 ARG 5 -0.134 4.244 2.313 44 HG3 ARG 5 HG1 ARG 5 -0.812 3.049 1.206 45 HD2 ARG 5 HD2 ARG 5 -2.769 3.947 1.891 46 HD3 ARG 5 HD1 ARG 5 -2.555 2.825 3.235 47 HE ARG 5 HE ARG 5 -1.309 5.321 3.769 48 HH11 ARG 5 HH11 ARG 5 -4.421 3.745 3.669 49 HH12 ARG 5 HH12 ARG 5 -5.135 4.806 4.836 50 HH21 ARG 5 HH21 ARG 5 -2.247 6.718 5.304 51 HH22 ARG 5 HH22 ARG 5 -3.901 6.495 5.764 52 H VAL 6 HN VAL 6 1.639 0.283 0.937 53 HA VAL 6 HA VAL 6 3.039 -1.266 3.014 54 HB VAL 6 HB VAL 6 2.014 -2.815 1.409 55 HG11 VAL 6 HG11 VAL 6 2.212 -1.063 -0.489 56 HG12 VAL 6 HG12 VAL 6 2.368 -2.776 -0.879 57 HG13 VAL 6 HG13 VAL 6 3.808 -1.766 -0.743 58 HG21 VAL 6 HG21 VAL 6 5.018 -2.616 1.236 59 HG22 VAL 6 HG22 VAL 6 4.078 -4.031 0.763 60 HG23 VAL 6 HG23 VAL 6 4.080 -3.495 2.442 61 H CYS 7 HN CYS 7 4.837 -0.198 3.503 62 HA CYS 7 HA CYS 7 6.290 1.187 1.350 63 HB2 CYS 7 HB2 CYS 7 5.387 2.365 3.543 64 HB3 CYS 7 HB1 CYS 7 6.869 1.711 4.232 65 H TYR 8 HN TYR 8 8.189 0.399 0.734 66 HA TYR 8 HA TYR 8 9.702 -1.282 2.614 67 HB2 TYR 8 HB2 TYR 8 8.428 -2.171 0.254 68 HB3 TYR 8 HB1 TYR 8 10.153 -2.140 -0.094 69 HD1 TYR 8 HD1 TYR 8 11.673 -3.233 1.768 70 HD2 TYR 8 HD2 TYR 8 7.532 -4.057 1.244 71 HE1 TYR 8 HE1 TYR 8 11.953 -5.368 2.956 72 HE2 TYR 8 HE2 TYR 8 7.800 -6.194 2.431 73 HH TYR 8 HH TYR 8 9.286 -7.259 3.995 74 H ARG 9 HN ARG 9 11.981 -1.325 2.284 75 HA ARG 9 HA ARG 9 13.129 1.151 1.699 76 HB2 ARG 9 HB2 ARG 9 14.159 -0.585 3.140 77 HB3 ARG 9 HB1 ARG 9 14.499 -1.544 1.706 78 HG2 ARG 9 HG2 ARG 9 16.508 -0.459 2.220 79 HG3 ARG 9 HG1 ARG 9 15.827 0.448 0.867 80 HD2 ARG 9 HD2 ARG 9 14.742 1.757 2.984 81 HD3 ARG 9 HD1 ARG 9 16.297 1.263 3.651 82 HE ARG 9 HE ARG 9 15.856 3.334 1.789 83 HH11 ARG 9 HH11 ARG 9 18.086 0.742 2.484 84 HH12 ARG 9 HH12 ARG 9 19.434 1.533 1.740 85 HH21 ARG 9 HH21 ARG 9 17.628 4.378 0.808 86 HH22 ARG 9 HH22 ARG 9 19.174 3.597 0.788 87 H GLY 10 HN GLY 10 12.513 -1.625 -0.333 88 HA2 GLY 10 HA2 GLY 10 14.086 -0.513 -2.525 89 HA3 GLY 10 HA1 GLY 10 13.256 -2.062 -2.520 90 H ILE 11 HN ILE 11 10.761 -0.776 -1.520 91 HA ILE 11 HA ILE 11 9.959 1.046 -3.607 92 HB ILE 11 HB ILE 11 8.081 -0.435 -4.381 93 HG12 ILE 11 HG12 ILE 11 9.755 -2.586 -3.064 94 HG13 ILE 11 HG11 ILE 11 8.168 -2.051 -2.523 95 HG21 ILE 11 HG21 ILE 11 10.791 -1.571 -5.025 96 HG22 ILE 11 HG22 ILE 11 10.234 -0.008 -5.624 97 HG23 ILE 11 HG23 ILE 11 9.372 -1.482 -6.067 98 HD11 ILE 11 HD11 ILE 11 8.900 -3.635 -4.946 99 HD12 ILE 11 HD12 ILE 11 7.386 -2.731 -4.881 100 HD13 ILE 11 HD13 ILE 11 7.712 -3.992 -3.691 101 H CYS 12 HN CYS 12 8.228 2.254 -3.014 102 HA CYS 12 HA CYS 12 6.606 1.367 -0.739 103 HB2 CYS 12 HB2 CYS 12 8.400 2.823 0.145 104 HB3 CYS 12 HB1 CYS 12 7.881 4.104 -0.944 105 H TYR 13 HN TYR 13 4.605 1.302 -1.513 106 HA TYR 13 HA TYR 13 3.596 3.641 -2.969 107 HB2 TYR 13 HB2 TYR 13 3.550 0.786 -3.858 108 HB3 TYR 13 HB1 TYR 13 2.196 1.829 -4.280 109 HD1 TYR 13 HD1 TYR 13 3.417 4.373 -4.891 110 HD2 TYR 13 HD2 TYR 13 4.820 0.452 -5.762 111 HE1 TYR 13 HE1 TYR 13 4.691 5.259 -6.798 112 HE2 TYR 13 HE2 TYR 13 6.098 1.327 -7.671 113 HH TYR 13 HH TYR 13 7.048 3.417 -8.451 114 H ARG 14 HN ARG 14 1.067 3.265 -3.260 115 HA ARG 14 HA ARG 14 -0.046 2.112 -0.807 116 HB2 ARG 14 HB2 ARG 14 -1.538 4.189 -0.673 117 HB3 ARG 14 HB1 ARG 14 0.131 4.358 -0.142 118 HG2 ARG 14 HG2 ARG 14 -0.680 5.056 -2.939 119 HG3 ARG 14 HG1 ARG 14 -0.884 6.200 -1.611 120 HD2 ARG 14 HD2 ARG 14 1.706 5.243 -1.309 121 HD3 ARG 14 HD1 ARG 14 1.511 5.437 -3.052 122 HE ARG 14 HE ARG 14 1.465 7.710 -2.764 123 HH11 ARG 14 HH11 ARG 14 1.032 6.162 0.335 124 HH12 ARG 14 HH12 ARG 14 1.174 7.638 1.231 125 HH21 ARG 14 HH21 ARG 14 1.651 9.650 -1.587 126 HH22 ARG 14 HH22 ARG 14 1.525 9.618 0.140 127 H ARG 15 HN ARG 15 -2.430 1.913 -0.897 128 HA ARG 15 HA ARG 15 -3.609 1.983 -3.556 129 HB2 ARG 15 HB2 ARG 15 -2.460 -0.251 -3.278 130 HB3 ARG 15 HB1 ARG 15 -3.594 -0.590 -1.977 131 HG2 ARG 15 HG2 ARG 15 -4.783 -1.548 -3.620 132 HG3 ARG 15 HG1 ARG 15 -5.310 0.107 -3.932 133 HD2 ARG 15 HD2 ARG 15 -3.763 0.370 -5.697 134 HD3 ARG 15 HD1 ARG 15 -2.886 -1.091 -5.244 135 HE ARG 15 HE ARG 15 -4.415 -2.335 -6.411 136 HH11 ARG 15 HH11 ARG 15 -5.679 0.887 -5.959 137 HH12 ARG 15 HH12 ARG 15 -7.030 0.640 -7.015 138 HH21 ARG 15 HH21 ARG 15 -6.191 -2.661 -7.800 139 HH22 ARG 15 HH22 ARG 15 -7.321 -1.375 -8.060 140 H CYS 16 HN CYS 16 -5.420 3.082 -3.209 141 HA CYS 16 HA CYS 16 -7.377 2.096 -1.342 142 HB2 CYS 16 HB2 CYS 16 -5.959 3.537 0.098 143 HB3 CYS 16 HB1 CYS 16 -6.293 4.896 -0.970 144 H ARG 17 HN ARG 17 -9.463 2.864 -1.757 145 HA ARG 17 HA ARG 17 -9.726 4.250 -4.330 146 HB2 ARG 17 HB2 ARG 17 -11.357 2.222 -2.881 147 HB3 ARG 17 HB1 ARG 17 -12.204 3.362 -3.919 148 HG2 ARG 17 HG2 ARG 17 -11.062 2.620 -5.841 149 HG3 ARG 17 HG1 ARG 17 -9.875 1.733 -4.883 150 HD2 ARG 17 HD2 ARG 17 -11.243 -0.039 -4.582 151 HD3 ARG 17 HD1 ARG 17 -12.689 0.964 -4.471 152 HE ARG 17 HE ARG 17 -13.063 0.522 -6.669 153 HH11 ARG 17 HH11 ARG 17 -9.650 0.131 -6.057 154 HH12 ARG 17 HH12 ARG 17 -9.294 -0.398 -7.668 155 HH21 ARG 17 HH21 ARG 17 -12.598 -0.173 -8.787 156 HH22 ARG 17 HH22 ARG 17 -10.968 -0.570 -9.217 157 HN1 NH2 18 HN1 NH2 18 -12.074 5.364 -4.369 158 HN2 NH2 18 HN2 NH2 18 -12.296 6.527 -3.112 Start of MODEL 4 1 H1 LYS 1 HT1 LYS 1 -7.152 -5.419 3.594 2 H2 LYS 1 HT2 LYS 1 -8.664 -5.712 4.351 3 H3 LYS 1 HT3 LYS 1 -7.287 -5.335 5.301 4 HA LYS 1 HA LYS 1 -8.942 -3.530 4.944 5 HB2 LYS 1 HB2 LYS 1 -7.160 -1.878 4.788 6 HB3 LYS 1 HB1 LYS 1 -6.633 -3.239 5.770 7 HG2 LYS 1 HG2 LYS 1 -5.724 -4.041 3.379 8 HG3 LYS 1 HG1 LYS 1 -5.653 -2.292 3.156 9 HD2 LYS 1 HD2 LYS 1 -3.635 -2.499 4.136 10 HD3 LYS 1 HD1 LYS 1 -4.578 -2.525 5.629 11 HE2 LYS 1 HE2 LYS 1 -4.196 -4.722 5.987 12 HE3 LYS 1 HE1 LYS 1 -4.261 -5.121 4.270 13 HZ1 LYS 1 HZ1 LYS 1 -2.002 -3.724 4.365 14 HZ2 LYS 1 HZ2 LYS 1 -2.063 -5.402 4.567 15 HZ3 LYS 1 HZ3 LYS 1 -1.986 -4.391 5.920 16 H TRP 2 HN TRP 2 -9.434 -1.724 3.524 17 HA TRP 2 HA TRP 2 -9.530 -2.582 0.722 18 HB2 TRP 2 HB2 TRP 2 -11.257 -0.706 0.558 19 HB3 TRP 2 HB1 TRP 2 -11.705 -2.114 1.515 20 HD1 TRP 2 HD1 TRP 2 -9.468 0.696 2.887 21 HE1 TRP 2 HE1 TRP 2 -10.703 1.836 4.835 22 HE3 TRP 2 HE3 TRP 2 -13.976 -1.683 2.496 23 HZ2 TRP 2 HZ2 TRP 2 -13.251 1.741 6.047 24 HZ3 TRP 2 HZ3 TRP 2 -15.759 -1.102 4.088 25 HH2 TRP 2 HH2 TRP 2 -15.402 0.576 5.827 26 H CYS 3 HN CYS 3 -7.130 -1.444 1.897 27 HA CYS 3 HA CYS 3 -6.769 0.749 0.005 28 HB2 CYS 3 HB2 CYS 3 -7.273 1.432 2.554 29 HB3 CYS 3 HB1 CYS 3 -5.535 1.173 2.673 30 H PHE 4 HN PHE 4 -5.102 0.189 -1.216 31 HA PHE 4 HA PHE 4 -3.165 -1.744 -0.319 32 HB2 PHE 4 HB2 PHE 4 -3.278 -0.159 -2.894 33 HB3 PHE 4 HB1 PHE 4 -2.231 -1.539 -2.580 34 HD1 PHE 4 HD2 PHE 4 -3.139 -3.792 -2.477 35 HD2 PHE 4 HD1 PHE 4 -5.620 -0.446 -3.348 36 HE1 PHE 4 HE2 PHE 4 -4.892 -5.311 -3.296 37 HE2 PHE 4 HE1 PHE 4 -7.378 -1.958 -4.169 38 HZ PHE 4 HZ PHE 4 -7.016 -4.394 -4.143 39 H ARG 5 HN ARG 5 -2.320 -0.465 1.465 40 HA ARG 5 HA ARG 5 -0.355 1.537 0.560 41 HB2 ARG 5 HB2 ARG 5 -0.531 2.403 2.961 42 HB3 ARG 5 HB1 ARG 5 -1.880 2.740 1.885 43 HG2 ARG 5 HG2 ARG 5 -3.289 1.288 2.973 44 HG3 ARG 5 HG1 ARG 5 -1.964 0.308 3.605 45 HD2 ARG 5 HD2 ARG 5 -1.366 2.482 4.919 46 HD3 ARG 5 HD1 ARG 5 -3.046 2.909 4.600 47 HE ARG 5 HE ARG 5 -2.079 0.919 6.433 48 HH11 ARG 5 HH11 ARG 5 -4.790 1.929 4.482 49 HH12 ARG 5 HH12 ARG 5 -5.958 1.097 5.452 50 HH21 ARG 5 HH21 ARG 5 -3.615 -0.177 7.710 51 HH22 ARG 5 HH22 ARG 5 -5.291 -0.099 7.284 52 H VAL 6 HN VAL 6 1.327 0.079 0.291 53 HA VAL 6 HA VAL 6 2.326 -1.143 2.781 54 HB VAL 6 HB VAL 6 2.761 -2.259 0.009 55 HG11 VAL 6 HG11 VAL 6 4.528 -2.919 1.435 56 HG12 VAL 6 HG12 VAL 6 3.422 -4.290 1.362 57 HG13 VAL 6 HG13 VAL 6 3.428 -3.236 2.776 58 HG21 VAL 6 HG21 VAL 6 0.577 -2.826 0.202 59 HG22 VAL 6 HG22 VAL 6 0.576 -2.665 1.958 60 HG23 VAL 6 HG23 VAL 6 1.239 -4.116 1.204 61 H CYS 7 HN CYS 7 4.583 -1.166 3.082 62 HA CYS 7 HA CYS 7 6.144 0.495 1.227 63 HB2 CYS 7 HB2 CYS 7 5.663 0.920 4.131 64 HB3 CYS 7 HB1 CYS 7 7.288 1.231 3.531 65 H TYR 8 HN TYR 8 7.435 -1.052 0.391 66 HA TYR 8 HA TYR 8 8.569 -3.136 2.025 67 HB2 TYR 8 HB2 TYR 8 8.965 -2.369 -0.870 68 HB3 TYR 8 HB1 TYR 8 9.780 -3.731 -0.109 69 HD1 TYR 8 HD2 TYR 8 8.407 -5.641 0.766 70 HD2 TYR 8 HD1 TYR 8 6.727 -2.546 -1.622 71 HE1 TYR 8 HE2 TYR 8 6.474 -7.078 0.275 72 HE2 TYR 8 HE1 TYR 8 4.788 -3.975 -2.118 73 HH TYR 8 HH TYR 8 3.738 -6.252 -0.581 74 H ARG 9 HN ARG 9 11.088 -3.508 1.354 75 HA ARG 9 HA ARG 9 12.540 -1.712 2.907 76 HB2 ARG 9 HB2 ARG 9 13.281 -3.846 0.949 77 HB3 ARG 9 HB1 ARG 9 14.538 -2.777 1.558 78 HG2 ARG 9 HG2 ARG 9 14.504 -4.746 2.902 79 HG3 ARG 9 HG1 ARG 9 13.875 -3.409 3.867 80 HD2 ARG 9 HD2 ARG 9 11.622 -4.152 3.546 81 HD3 ARG 9 HD1 ARG 9 12.137 -5.368 2.378 82 HE ARG 9 HE ARG 9 12.714 -6.748 4.114 83 HH11 ARG 9 HH11 ARG 9 12.237 -3.515 5.341 84 HH12 ARG 9 HH12 ARG 9 12.338 -3.996 7.001 85 HH21 ARG 9 HH21 ARG 9 12.846 -7.381 6.298 86 HH22 ARG 9 HH22 ARG 9 12.684 -6.190 7.545 87 H GLY 10 HN GLY 10 11.782 -1.658 -0.498 88 HA2 GLY 10 HA2 GLY 10 13.109 0.962 -0.675 89 HA3 GLY 10 HA1 GLY 10 13.436 -0.253 -1.902 90 H ILE 11 HN ILE 11 10.268 0.005 -0.493 91 HA ILE 11 HA ILE 11 9.289 1.557 -2.772 92 HB ILE 11 HB ILE 11 7.996 -1.053 -1.991 93 HG12 ILE 11 HG12 ILE 11 10.238 -1.418 -2.999 94 HG13 ILE 11 HG11 ILE 11 8.931 -2.019 -4.012 95 HG21 ILE 11 HG21 ILE 11 7.063 -0.572 -4.419 96 HG22 ILE 11 HG22 ILE 11 7.418 1.093 -3.959 97 HG23 ILE 11 HG23 ILE 11 6.315 0.124 -2.981 98 HD11 ILE 11 HD11 ILE 11 10.971 -0.528 -4.915 99 HD12 ILE 11 HD12 ILE 11 9.795 0.738 -4.556 100 HD13 ILE 11 HD13 ILE 11 9.376 -0.566 -5.666 101 H CYS 12 HN CYS 12 7.175 2.447 -2.463 102 HA CYS 12 HA CYS 12 5.829 2.136 0.056 103 HB2 CYS 12 HB2 CYS 12 7.674 4.398 -0.411 104 HB3 CYS 12 HB1 CYS 12 6.094 4.829 0.236 105 H TYR 13 HN TYR 13 4.224 1.547 -1.541 106 HA TYR 13 HA TYR 13 3.096 3.806 -3.037 107 HB2 TYR 13 HB2 TYR 13 3.200 0.898 -3.458 108 HB3 TYR 13 HB1 TYR 13 1.632 1.620 -3.801 109 HD1 TYR 13 HD2 TYR 13 5.153 2.754 -4.356 110 HD2 TYR 13 HD1 TYR 13 1.358 1.891 -6.073 111 HE1 TYR 13 HE2 TYR 13 5.984 3.498 -6.548 112 HE2 TYR 13 HE1 TYR 13 2.177 2.631 -8.271 113 HH TYR 13 HH TYR 13 4.878 2.762 -9.280 114 H ARG 14 HN ARG 14 0.940 4.401 -2.830 115 HA ARG 14 HA ARG 14 -0.675 3.088 -0.785 116 HB2 ARG 14 HB2 ARG 14 0.479 5.816 -0.579 117 HB3 ARG 14 HB1 ARG 14 -1.195 5.626 -0.076 118 HG2 ARG 14 HG2 ARG 14 -0.649 4.468 1.773 119 HG3 ARG 14 HG1 ARG 14 0.673 3.613 0.976 120 HD2 ARG 14 HD2 ARG 14 2.204 5.226 1.478 121 HD3 ARG 14 HD1 ARG 14 1.008 6.522 1.449 122 HE ARG 14 HE ARG 14 0.307 5.098 3.634 123 HH11 ARG 14 HH11 ARG 14 3.334 6.463 2.561 124 HH12 ARG 14 HH12 ARG 14 3.930 6.722 4.166 125 HH21 ARG 14 HH21 ARG 14 1.088 5.437 5.746 126 HH22 ARG 14 HH22 ARG 14 2.655 6.138 5.974 127 H ARG 15 HN ARG 15 -2.207 2.477 -2.250 128 HA ARG 15 HA ARG 15 -3.704 4.662 -3.531 129 HB2 ARG 15 HB2 ARG 15 -4.183 3.054 -5.412 130 HB3 ARG 15 HB1 ARG 15 -2.523 3.626 -5.320 131 HG2 ARG 15 HG2 ARG 15 -2.082 1.466 -3.989 132 HG3 ARG 15 HG1 ARG 15 -3.622 0.925 -4.659 133 HD2 ARG 15 HD2 ARG 15 -2.787 0.702 -6.744 134 HD3 ARG 15 HD1 ARG 15 -1.741 2.113 -6.588 135 HE ARG 15 HE ARG 15 -0.562 0.299 -4.971 136 HH11 ARG 15 HH11 ARG 15 -1.632 0.183 -8.290 137 HH12 ARG 15 HH12 ARG 15 -0.422 -0.957 -8.771 138 HH21 ARG 15 HH21 ARG 15 1.031 -1.201 -5.601 139 HH22 ARG 15 HH22 ARG 15 1.090 -1.743 -7.246 140 H CYS 16 HN CYS 16 -5.658 4.761 -2.660 141 HA CYS 16 HA CYS 16 -6.827 2.399 -1.424 142 HB2 CYS 16 HB2 CYS 16 -6.892 5.158 -0.863 143 HB3 CYS 16 HB1 CYS 16 -8.532 4.725 -1.333 144 H ARG 17 HN ARG 17 -9.140 1.919 -1.789 145 HA ARG 17 HA ARG 17 -9.668 1.767 -4.620 146 HB2 ARG 17 HB2 ARG 17 -10.099 -0.158 -3.157 147 HB3 ARG 17 HB1 ARG 17 -11.287 0.781 -2.263 148 HG2 ARG 17 HG2 ARG 17 -12.554 1.020 -4.428 149 HG3 ARG 17 HG1 ARG 17 -11.452 -0.181 -5.104 150 HD2 ARG 17 HD2 ARG 17 -12.703 -0.881 -2.526 151 HD3 ARG 17 HD1 ARG 17 -13.794 -0.787 -3.908 152 HE ARG 17 HE ARG 17 -11.748 -2.299 -4.832 153 HH11 ARG 17 HH11 ARG 17 -13.783 -2.495 -2.003 154 HH12 ARG 17 HH12 ARG 17 -13.693 -4.222 -1.905 155 HH21 ARG 17 HH21 ARG 17 -11.629 -4.570 -4.704 156 HH22 ARG 17 HH22 ARG 17 -12.470 -5.400 -3.438 157 HN1 NH2 18 HN1 NH2 18 -11.457 2.620 -5.695 158 HN2 NH2 18 HN2 NH2 18 -12.377 3.941 -5.066 Start of MODEL 5 1 H1 LYS 1 HT1 LYS 1 -13.238 -3.742 1.455 2 H2 LYS 1 HT2 LYS 1 -12.076 -3.957 0.211 3 H3 LYS 1 HT3 LYS 1 -13.745 -4.177 -0.123 4 HA LYS 1 HA LYS 1 -12.752 -2.071 -0.909 5 HB2 LYS 1 HB2 LYS 1 -14.728 -0.761 -0.009 6 HB3 LYS 1 HB1 LYS 1 -15.114 -2.288 -0.791 7 HG2 LYS 1 HG2 LYS 1 -15.647 -3.325 1.215 8 HG3 LYS 1 HG1 LYS 1 -14.758 -2.141 2.175 9 HD2 LYS 1 HD2 LYS 1 -16.589 -0.548 0.972 10 HD3 LYS 1 HD1 LYS 1 -17.505 -2.050 1.118 11 HE2 LYS 1 HE2 LYS 1 -17.971 -0.950 3.110 12 HE3 LYS 1 HE1 LYS 1 -16.675 -2.059 3.557 13 HZ1 LYS 1 HZ1 LYS 1 -15.109 -0.177 3.210 14 HZ2 LYS 1 HZ2 LYS 1 -16.188 0.051 4.492 15 HZ3 LYS 1 HZ3 LYS 1 -16.442 0.849 3.023 16 H TRP 2 HN TRP 2 -10.674 -1.749 0.148 17 HA TRP 2 HA TRP 2 -10.765 0.474 1.966 18 HB2 TRP 2 HB2 TRP 2 -9.400 -0.553 3.729 19 HB3 TRP 2 HB1 TRP 2 -10.943 -1.382 3.559 20 HD1 TRP 2 HD1 TRP 2 -8.983 -2.604 0.775 21 HE1 TRP 2 HE1 TRP 2 -7.836 -4.842 1.325 22 HE3 TRP 2 HE3 TRP 2 -9.540 -2.575 5.858 23 HZ2 TRP 2 HZ2 TRP 2 -7.247 -6.389 3.611 24 HZ3 TRP 2 HZ3 TRP 2 -8.657 -4.471 7.152 25 HH2 TRP 2 HH2 TRP 2 -7.534 -6.339 6.050 26 H CYS 3 HN CYS 3 -8.324 0.918 2.690 27 HA CYS 3 HA CYS 3 -6.746 0.752 0.213 28 HB2 CYS 3 HB2 CYS 3 -6.373 2.727 2.468 29 HB3 CYS 3 HB1 CYS 3 -5.673 2.796 0.855 30 H PHE 4 HN PHE 4 -4.683 -0.013 0.230 31 HA PHE 4 HA PHE 4 -3.734 -1.143 2.779 32 HB2 PHE 4 HB2 PHE 4 -2.405 -2.703 1.255 33 HB3 PHE 4 HB1 PHE 4 -4.147 -2.949 1.311 34 HD1 PHE 4 HD1 PHE 4 -5.560 -2.157 -0.570 35 HD2 PHE 4 HD2 PHE 4 -1.309 -2.102 -0.749 36 HE1 PHE 4 HE1 PHE 4 -5.671 -1.945 -3.019 37 HE2 PHE 4 HE2 PHE 4 -1.411 -1.887 -3.199 38 HZ PHE 4 HZ PHE 4 -3.594 -1.808 -4.336 39 H ARG 5 HN ARG 5 -1.487 -1.072 3.236 40 HA ARG 5 HA ARG 5 -0.014 0.981 1.717 41 HB2 ARG 5 HB2 ARG 5 -0.733 1.838 3.902 42 HB3 ARG 5 HB1 ARG 5 0.055 0.484 4.700 43 HG2 ARG 5 HG2 ARG 5 2.213 1.262 4.064 44 HG3 ARG 5 HG1 ARG 5 1.519 2.490 3.002 45 HD2 ARG 5 HD2 ARG 5 2.312 3.447 5.117 46 HD3 ARG 5 HD1 ARG 5 0.573 3.646 4.913 47 HE ARG 5 HE ARG 5 0.799 1.348 6.344 48 HH11 ARG 5 HH11 ARG 5 2.007 4.593 6.772 49 HH12 ARG 5 HH12 ARG 5 2.001 4.502 8.502 50 HH21 ARG 5 HH21 ARG 5 0.789 1.225 8.618 51 HH22 ARG 5 HH22 ARG 5 1.309 2.589 9.549 52 H VAL 6 HN VAL 6 2.062 0.549 1.170 53 HA VAL 6 HA VAL 6 3.402 -1.772 2.335 54 HB VAL 6 HB VAL 6 3.166 -1.447 -0.657 55 HG11 VAL 6 HG11 VAL 6 4.027 -3.936 0.744 56 HG12 VAL 6 HG12 VAL 6 5.176 -2.612 0.544 57 HG13 VAL 6 HG13 VAL 6 4.432 -3.355 -0.872 58 HG21 VAL 6 HG21 VAL 6 1.741 -3.491 -0.541 59 HG22 VAL 6 HG22 VAL 6 0.995 -2.051 0.155 60 HG23 VAL 6 HG23 VAL 6 1.680 -3.288 1.210 61 H CYS 7 HN CYS 7 5.443 -1.286 2.791 62 HA CYS 7 HA CYS 7 6.901 0.588 1.082 63 HB2 CYS 7 HB2 CYS 7 6.103 1.050 3.879 64 HB3 CYS 7 HB1 CYS 7 7.807 1.344 3.548 65 H TYR 8 HN TYR 8 8.342 -0.879 0.332 66 HA TYR 8 HA TYR 8 9.675 -2.688 2.182 67 HB2 TYR 8 HB2 TYR 8 9.090 -2.683 -0.637 68 HB3 TYR 8 HB1 TYR 8 10.816 -2.924 -0.390 69 HD1 TYR 8 HD1 TYR 8 7.469 -4.311 0.203 70 HD2 TYR 8 HD2 TYR 8 11.654 -4.932 0.659 71 HE1 TYR 8 HE1 TYR 8 7.055 -6.677 0.728 72 HE2 TYR 8 HE2 TYR 8 11.251 -7.300 1.184 73 HH TYR 8 HH TYR 8 8.425 -8.869 0.557 74 H ARG 9 HN ARG 9 12.166 -2.963 1.185 75 HA ARG 9 HA ARG 9 13.610 -0.911 2.392 76 HB2 ARG 9 HB2 ARG 9 14.512 -3.163 1.997 77 HB3 ARG 9 HB1 ARG 9 14.543 -2.850 0.268 78 HG2 ARG 9 HG2 ARG 9 16.657 -2.232 0.590 79 HG3 ARG 9 HG1 ARG 9 15.984 -0.747 1.265 80 HD2 ARG 9 HD2 ARG 9 17.674 -1.791 2.732 81 HD3 ARG 9 HD1 ARG 9 16.089 -1.661 3.494 82 HE ARG 9 HE ARG 9 16.041 -3.934 3.653 83 HH11 ARG 9 HH11 ARG 9 18.369 -3.056 1.205 84 HH12 ARG 9 HH12 ARG 9 18.917 -4.681 0.966 85 HH21 ARG 9 HH21 ARG 9 16.761 -6.072 3.339 86 HH22 ARG 9 HH22 ARG 9 18.004 -6.393 2.176 87 H GLY 10 HN GLY 10 12.834 -1.431 -1.026 88 HA2 GLY 10 HA2 GLY 10 13.704 1.347 -1.532 89 HA3 GLY 10 HA1 GLY 10 14.020 0.049 -2.674 90 H ILE 11 HN ILE 11 11.021 0.240 -0.905 91 HA ILE 11 HA ILE 11 9.647 1.391 -3.217 92 HB ILE 11 HB ILE 11 8.693 -1.178 -1.957 93 HG12 ILE 11 HG12 ILE 11 10.035 -0.835 -4.646 94 HG13 ILE 11 HG11 ILE 11 10.845 -1.458 -3.211 95 HG21 ILE 11 HG21 ILE 11 7.167 -1.246 -3.857 96 HG22 ILE 11 HG22 ILE 11 7.834 0.272 -4.458 97 HG23 ILE 11 HG23 ILE 11 6.955 0.238 -2.929 98 HD11 ILE 11 HD11 ILE 11 8.344 -2.816 -3.935 99 HD12 ILE 11 HD12 ILE 11 9.887 -3.476 -3.393 100 HD13 ILE 11 HD13 ILE 11 9.676 -2.998 -5.077 101 H CYS 12 HN CYS 12 7.840 2.549 -2.713 102 HA CYS 12 HA CYS 12 6.517 2.288 -0.176 103 HB2 CYS 12 HB2 CYS 12 8.580 4.348 -0.594 104 HB3 CYS 12 HB1 CYS 12 7.051 4.961 0.027 105 H TYR 13 HN TYR 13 4.490 2.316 -0.902 106 HA TYR 13 HA TYR 13 3.455 4.687 -2.159 107 HB2 TYR 13 HB2 TYR 13 2.510 3.519 -4.123 108 HB3 TYR 13 HB1 TYR 13 4.271 3.524 -4.137 109 HD1 TYR 13 HD2 TYR 13 1.391 1.389 -3.098 110 HD2 TYR 13 HD1 TYR 13 5.402 1.534 -4.510 111 HE1 TYR 13 HE2 TYR 13 1.389 -1.058 -3.341 112 HE2 TYR 13 HE1 TYR 13 5.410 -0.913 -4.758 113 HH TYR 13 HH TYR 13 4.237 -2.855 -3.890 114 H ARG 14 HN ARG 14 1.083 4.593 -2.406 115 HA ARG 14 HA ARG 14 -0.174 2.548 -0.710 116 HB2 ARG 14 HB2 ARG 14 0.288 5.002 0.272 117 HB3 ARG 14 HB1 ARG 14 -1.240 5.315 -0.540 118 HG2 ARG 14 HG2 ARG 14 -2.431 4.076 0.924 119 HG3 ARG 14 HG1 ARG 14 -1.131 2.906 1.161 120 HD2 ARG 14 HD2 ARG 14 -0.180 4.099 2.845 121 HD3 ARG 14 HD1 ARG 14 -0.668 5.651 2.167 122 HE ARG 14 HE ARG 14 -2.125 4.044 4.053 123 HH11 ARG 14 HH11 ARG 14 -2.384 6.505 1.591 124 HH12 ARG 14 HH12 ARG 14 -3.867 7.147 2.211 125 HH21 ARG 14 HH21 ARG 14 -4.077 4.887 4.870 126 HH22 ARG 14 HH22 ARG 14 -4.828 6.229 4.074 127 H ARG 15 HN ARG 15 -2.268 1.979 -1.254 128 HA ARG 15 HA ARG 15 -3.451 3.294 -3.598 129 HB2 ARG 15 HB2 ARG 15 -2.656 0.436 -3.309 130 HB3 ARG 15 HB1 ARG 15 -4.149 0.789 -4.168 131 HG2 ARG 15 HG2 ARG 15 -1.826 2.398 -4.977 132 HG3 ARG 15 HG1 ARG 15 -1.719 0.671 -5.327 133 HD2 ARG 15 HD2 ARG 15 -4.194 2.202 -6.018 134 HD3 ARG 15 HD1 ARG 15 -2.783 2.276 -7.073 135 HE ARG 15 HE ARG 15 -3.281 -0.406 -6.571 136 HH11 ARG 15 HH11 ARG 15 -4.903 2.279 -8.100 137 HH12 ARG 15 HH12 ARG 15 -5.767 1.280 -9.220 138 HH21 ARG 15 HH21 ARG 15 -4.418 -1.721 -8.043 139 HH22 ARG 15 HH22 ARG 15 -5.492 -0.990 -9.188 140 H CYS 16 HN CYS 16 -5.752 2.728 -3.905 141 HA CYS 16 HA CYS 16 -7.074 1.906 -1.411 142 HB2 CYS 16 HB2 CYS 16 -7.506 4.415 -2.998 143 HB3 CYS 16 HB1 CYS 16 -8.834 3.713 -2.082 144 H ARG 17 HN ARG 17 -9.573 1.737 -1.913 145 HA ARG 17 HA ARG 17 -10.058 0.661 -4.581 146 HB2 ARG 17 HB2 ARG 17 -9.229 -1.186 -3.024 147 HB3 ARG 17 HB1 ARG 17 -10.740 -0.982 -2.149 148 HG2 ARG 17 HG2 ARG 17 -11.706 -1.263 -4.630 149 HG3 ARG 17 HG1 ARG 17 -10.221 -2.204 -4.781 150 HD2 ARG 17 HD2 ARG 17 -12.493 -2.611 -2.850 151 HD3 ARG 17 HD1 ARG 17 -11.922 -3.712 -4.103 152 HE ARG 17 HE ARG 17 -10.843 -3.383 -1.460 153 HH11 ARG 17 HH11 ARG 17 -10.153 -4.413 -4.722 154 HH12 ARG 17 HH12 ARG 17 -8.854 -5.456 -4.251 155 HH21 ARG 17 HH21 ARG 17 -9.135 -4.755 -0.838 156 HH22 ARG 17 HH22 ARG 17 -8.276 -5.651 -2.046 157 HN1 NH2 18 HN1 NH2 18 -11.578 0.848 -1.361 158 HN2 NH2 18 HN2 NH2 18 -13.063 1.534 -1.916 Start of MODEL 6 1 H1 LYS 1 HT1 LYS 1 -13.833 2.691 4.551 2 H2 LYS 1 HT2 LYS 1 -12.142 2.983 4.567 3 H3 LYS 1 HT3 LYS 1 -12.877 2.124 5.857 4 HA LYS 1 HA LYS 1 -13.267 0.277 4.584 5 HB2 LYS 1 HB2 LYS 1 -13.038 0.270 2.157 6 HB3 LYS 1 HB1 LYS 1 -14.161 1.528 2.655 7 HG2 LYS 1 HG2 LYS 1 -11.907 2.965 2.586 8 HG3 LYS 1 HG1 LYS 1 -11.513 1.745 1.375 9 HD2 LYS 1 HD2 LYS 1 -14.158 3.140 1.294 10 HD3 LYS 1 HD1 LYS 1 -12.718 3.937 0.654 11 HE2 LYS 1 HE2 LYS 1 -12.520 2.487 -1.090 12 HE3 LYS 1 HE1 LYS 1 -13.214 1.139 -0.189 13 HZ1 LYS 1 HZ1 LYS 1 -15.322 1.732 -0.741 14 HZ2 LYS 1 HZ2 LYS 1 -14.527 2.333 -2.108 15 HZ3 LYS 1 HZ3 LYS 1 -14.968 3.383 -0.857 16 H TRP 2 HN TRP 2 -11.594 -1.011 3.110 17 HA TRP 2 HA TRP 2 -8.959 -0.468 4.285 18 HB2 TRP 2 HB2 TRP 2 -10.433 -2.932 3.545 19 HB3 TRP 2 HB1 TRP 2 -8.692 -2.956 3.288 20 HD1 TRP 2 HD1 TRP 2 -7.193 -2.307 5.581 21 HE1 TRP 2 HE1 TRP 2 -7.641 -3.016 8.014 22 HE3 TRP 2 HE3 TRP 2 -12.145 -3.513 5.178 23 HZ2 TRP 2 HZ2 TRP 2 -9.807 -3.960 9.560 24 HZ3 TRP 2 HZ3 TRP 2 -13.331 -4.312 7.180 25 HH2 TRP 2 HH2 TRP 2 -12.185 -4.530 9.325 26 H CYS 3 HN CYS 3 -7.079 -0.530 3.030 27 HA CYS 3 HA CYS 3 -7.473 -0.489 0.116 28 HB2 CYS 3 HB2 CYS 3 -5.950 1.499 1.800 29 HB3 CYS 3 HB1 CYS 3 -5.710 1.342 0.063 30 H PHE 4 HN PHE 4 -5.294 -0.607 -1.044 31 HA PHE 4 HA PHE 4 -3.753 -2.755 0.209 32 HB2 PHE 4 HB2 PHE 4 -4.789 -2.727 -2.231 33 HB3 PHE 4 HB1 PHE 4 -3.289 -1.887 -2.611 34 HD1 PHE 4 HD2 PHE 4 -4.606 -4.984 -1.042 35 HD2 PHE 4 HD1 PHE 4 -1.338 -3.085 -2.997 36 HE1 PHE 4 HE2 PHE 4 -3.439 -7.145 -1.182 37 HE2 PHE 4 HE1 PHE 4 -0.166 -5.244 -3.143 38 HZ PHE 4 HZ PHE 4 -1.216 -7.277 -2.233 39 H ARG 5 HN ARG 5 -2.063 -2.094 1.361 40 HA ARG 5 HA ARG 5 -0.444 0.140 0.326 41 HB2 ARG 5 HB2 ARG 5 -1.500 0.544 2.530 42 HB3 ARG 5 HB1 ARG 5 -0.658 -0.859 3.172 43 HG2 ARG 5 HG2 ARG 5 1.475 0.390 2.355 44 HG3 ARG 5 HG1 ARG 5 0.426 1.807 2.394 45 HD2 ARG 5 HD2 ARG 5 -0.008 1.527 4.713 46 HD3 ARG 5 HD1 ARG 5 0.740 -0.070 4.725 47 HE ARG 5 HE ARG 5 2.616 1.877 3.908 48 HH11 ARG 5 HH11 ARG 5 0.933 0.738 6.744 49 HH12 ARG 5 HH12 ARG 5 2.176 1.244 7.838 50 HH21 ARG 5 HH21 ARG 5 4.253 2.543 5.345 51 HH22 ARG 5 HH22 ARG 5 4.062 2.269 7.044 52 H VAL 6 HN VAL 6 1.722 -0.116 0.038 53 HA VAL 6 HA VAL 6 2.936 -2.667 0.837 54 HB VAL 6 HB VAL 6 3.324 -1.462 -1.904 55 HG11 VAL 6 HG11 VAL 6 4.996 -3.094 -0.564 56 HG12 VAL 6 HG12 VAL 6 4.821 -3.100 -2.318 57 HG13 VAL 6 HG13 VAL 6 3.955 -4.286 -1.342 58 HG21 VAL 6 HG21 VAL 6 1.101 -2.227 -1.931 59 HG22 VAL 6 HG22 VAL 6 1.490 -3.651 -0.966 60 HG23 VAL 6 HG23 VAL 6 2.043 -3.540 -2.637 61 H CYS 7 HN CYS 7 4.942 -2.478 1.641 62 HA CYS 7 HA CYS 7 6.432 0.002 1.134 63 HB2 CYS 7 HB2 CYS 7 5.368 -0.951 3.676 64 HB3 CYS 7 HB1 CYS 7 7.105 -0.676 3.741 65 H TYR 8 HN TYR 8 8.645 -0.195 1.029 66 HA TYR 8 HA TYR 8 9.844 -2.803 1.579 67 HB2 TYR 8 HB2 TYR 8 9.074 -2.287 -0.956 68 HB3 TYR 8 HB1 TYR 8 10.677 -1.562 -0.980 69 HD1 TYR 8 HD2 TYR 8 9.218 -4.677 0.499 70 HD2 TYR 8 HD1 TYR 8 12.242 -2.945 -1.943 71 HE1 TYR 8 HE2 TYR 8 10.212 -6.901 0.163 72 HE2 TYR 8 HE1 TYR 8 13.243 -5.164 -2.287 73 HH TYR 8 HH TYR 8 12.338 -7.896 -0.444 74 H ARG 9 HN ARG 9 12.340 -2.561 0.915 75 HA ARG 9 HA ARG 9 13.508 -0.869 2.759 76 HB2 ARG 9 HB2 ARG 9 14.491 -2.389 0.403 77 HB3 ARG 9 HB1 ARG 9 15.557 -1.152 1.056 78 HG2 ARG 9 HG2 ARG 9 14.857 -2.418 3.326 79 HG3 ARG 9 HG1 ARG 9 14.762 -3.753 2.175 80 HD2 ARG 9 HD2 ARG 9 17.082 -2.833 1.385 81 HD3 ARG 9 HD1 ARG 9 17.114 -2.107 2.992 82 HE ARG 9 HE ARG 9 16.440 -4.822 3.229 83 HH11 ARG 9 HH11 ARG 9 19.162 -2.805 2.391 84 HH12 ARG 9 HH12 ARG 9 20.341 -3.959 2.917 85 HH21 ARG 9 HH21 ARG 9 17.988 -6.341 3.923 86 HH22 ARG 9 HH22 ARG 9 19.674 -5.968 3.787 87 H GLY 10 HN GLY 10 12.528 -0.204 -0.518 88 HA2 GLY 10 HA2 GLY 10 13.107 2.624 -0.076 89 HA3 GLY 10 HA1 GLY 10 13.886 1.865 -1.456 90 H ILE 11 HN ILE 11 10.718 0.840 -0.468 91 HA ILE 11 HA ILE 11 9.438 2.509 -2.498 92 HB ILE 11 HB ILE 11 9.064 -0.484 -2.473 93 HG12 ILE 11 HG12 ILE 11 11.343 0.165 -3.234 94 HG13 ILE 11 HG11 ILE 11 10.377 -0.572 -4.508 95 HG21 ILE 11 HG21 ILE 11 7.128 0.317 -3.384 96 HG22 ILE 11 HG22 ILE 11 8.132 0.232 -4.832 97 HG23 ILE 11 HG23 ILE 11 7.895 1.775 -4.012 98 HD11 ILE 11 HD11 ILE 11 11.810 1.660 -4.837 99 HD12 ILE 11 HD12 ILE 11 10.273 2.367 -4.338 100 HD13 ILE 11 HD13 ILE 11 10.341 1.307 -5.746 101 H CYS 12 HN CYS 12 8.172 3.556 -1.024 102 HA CYS 12 HA CYS 12 6.220 1.891 0.421 103 HB2 CYS 12 HB2 CYS 12 7.916 4.130 1.415 104 HB3 CYS 12 HB1 CYS 12 6.271 4.014 2.032 105 H TYR 13 HN TYR 13 4.412 2.153 -0.743 106 HA TYR 13 HA TYR 13 3.429 4.892 -1.110 107 HB2 TYR 13 HB2 TYR 13 2.638 4.382 -3.362 108 HB3 TYR 13 HB1 TYR 13 4.381 4.157 -3.263 109 HD1 TYR 13 HD1 TYR 13 5.085 1.655 -2.610 110 HD2 TYR 13 HD2 TYR 13 1.425 2.768 -4.469 111 HE1 TYR 13 HE1 TYR 13 4.844 -0.630 -3.488 112 HE2 TYR 13 HE2 TYR 13 1.171 0.486 -5.350 113 HH TYR 13 HH TYR 13 1.933 -1.754 -4.909 114 H ARG 14 HN ARG 14 1.024 4.645 -2.037 115 HA ARG 14 HA ARG 14 -0.351 2.444 -0.689 116 HB2 ARG 14 HB2 ARG 14 -0.104 4.749 0.660 117 HB3 ARG 14 HB1 ARG 14 -1.528 5.143 -0.295 118 HG2 ARG 14 HG2 ARG 14 -1.846 2.533 0.818 119 HG3 ARG 14 HG1 ARG 14 -1.384 3.660 2.094 120 HD2 ARG 14 HD2 ARG 14 -3.435 4.617 0.204 121 HD3 ARG 14 HD1 ARG 14 -3.921 3.291 1.259 122 HE ARG 14 HE ARG 14 -2.741 5.109 2.924 123 HH11 ARG 14 HH11 ARG 14 -5.386 5.197 0.650 124 HH12 ARG 14 HH12 ARG 14 -6.253 6.420 1.515 125 HH21 ARG 14 HH21 ARG 14 -3.880 6.718 4.064 126 HH22 ARG 14 HH22 ARG 14 -5.399 7.285 3.453 127 H ARG 15 HN ARG 15 -2.139 1.755 -1.738 128 HA ARG 15 HA ARG 15 -3.338 3.456 -3.791 129 HB2 ARG 15 HB2 ARG 15 -1.488 1.674 -4.580 130 HB3 ARG 15 HB1 ARG 15 -2.898 0.623 -4.562 131 HG2 ARG 15 HG2 ARG 15 -3.908 2.727 -5.896 132 HG3 ARG 15 HG1 ARG 15 -2.211 2.845 -6.367 133 HD2 ARG 15 HD2 ARG 15 -4.046 0.479 -6.707 134 HD3 ARG 15 HD1 ARG 15 -3.356 1.488 -7.978 135 HE ARG 15 HE ARG 15 -1.367 0.226 -6.348 136 HH11 ARG 15 HH11 ARG 15 -3.493 -0.221 -9.079 137 HH12 ARG 15 HH12 ARG 15 -2.511 -1.449 -9.801 138 HH21 ARG 15 HH21 ARG 15 -0.073 -1.389 -7.297 139 HH22 ARG 15 HH22 ARG 15 -0.569 -2.113 -8.791 140 H CYS 16 HN CYS 16 -5.499 3.272 -3.898 141 HA CYS 16 HA CYS 16 -6.751 1.167 -2.268 142 HB2 CYS 16 HB2 CYS 16 -7.749 3.912 -3.048 143 HB3 CYS 16 HB1 CYS 16 -8.724 2.714 -2.203 144 H ARG 17 HN ARG 17 -9.102 0.723 -3.043 145 HA ARG 17 HA ARG 17 -9.535 0.858 -5.881 146 HB2 ARG 17 HB2 ARG 17 -7.946 -1.208 -5.132 147 HB3 ARG 17 HB1 ARG 17 -9.529 -1.952 -4.970 148 HG2 ARG 17 HG2 ARG 17 -9.999 -1.167 -7.324 149 HG3 ARG 17 HG1 ARG 17 -8.285 -0.764 -7.432 150 HD2 ARG 17 HD2 ARG 17 -8.029 -2.872 -8.145 151 HD3 ARG 17 HD1 ARG 17 -8.210 -3.311 -6.446 152 HE ARG 17 HE ARG 17 -10.718 -3.109 -7.808 153 HH11 ARG 17 HH11 ARG 17 -7.994 -5.205 -7.204 154 HH12 ARG 17 HH12 ARG 17 -8.891 -6.659 -7.480 155 HH21 ARG 17 HH21 ARG 17 -11.900 -5.022 -8.170 156 HH22 ARG 17 HH22 ARG 17 -11.109 -6.555 -8.028 157 HN1 NH2 18 HN1 NH2 18 -11.595 -0.195 -6.497 158 HN2 NH2 18 HN2 NH2 18 -12.850 -0.298 -5.315 Start of MODEL 7 1 H1 LYS 1 HT1 LYS 1 -11.330 -5.386 0.315 2 H2 LYS 1 HT2 LYS 1 -12.050 -5.329 -1.242 3 H3 LYS 1 HT3 LYS 1 -12.750 -4.459 0.062 4 HA LYS 1 HA LYS 1 -10.034 -3.962 -0.934 5 HB2 LYS 1 HB2 LYS 1 -11.128 -2.007 -2.102 6 HB3 LYS 1 HB1 LYS 1 -11.471 -3.585 -2.799 7 HG2 LYS 1 HG2 LYS 1 -13.364 -2.490 -0.788 8 HG3 LYS 1 HG1 LYS 1 -13.368 -1.807 -2.416 9 HD2 LYS 1 HD2 LYS 1 -13.363 -4.412 -3.037 10 HD3 LYS 1 HD1 LYS 1 -14.181 -4.494 -1.476 11 HE2 LYS 1 HE2 LYS 1 -15.485 -2.416 -2.604 12 HE3 LYS 1 HE1 LYS 1 -15.089 -3.359 -4.041 13 HZ1 LYS 1 HZ1 LYS 1 -16.812 -4.069 -1.772 14 HZ2 LYS 1 HZ2 LYS 1 -16.020 -5.305 -2.612 15 HZ3 LYS 1 HZ3 LYS 1 -17.080 -4.272 -3.430 16 H TRP 2 HN TRP 2 -8.986 -2.496 0.269 17 HA TRP 2 HA TRP 2 -10.427 -0.582 1.895 18 HB2 TRP 2 HB2 TRP 2 -9.999 -2.911 3.131 19 HB3 TRP 2 HB1 TRP 2 -8.423 -2.178 3.412 20 HD1 TRP 2 HD1 TRP 2 -12.155 -1.228 3.938 21 HE1 TRP 2 HE1 TRP 2 -12.320 0.131 6.118 22 HE3 TRP 2 HE3 TRP 2 -7.191 -1.027 5.150 23 HZ2 TRP 2 HZ2 TRP 2 -10.577 1.154 8.089 24 HZ3 TRP 2 HZ3 TRP 2 -6.524 0.162 7.198 25 HH2 TRP 2 HH2 TRP 2 -8.184 1.229 8.637 26 H CYS 3 HN CYS 3 -9.018 1.035 2.846 27 HA CYS 3 HA CYS 3 -6.734 1.555 1.139 28 HB2 CYS 3 HB2 CYS 3 -7.711 3.300 3.393 29 HB3 CYS 3 HB1 CYS 3 -6.787 3.776 1.974 30 H PHE 4 HN PHE 4 -4.653 1.349 1.692 31 HA PHE 4 HA PHE 4 -3.801 1.371 4.445 32 HB2 PHE 4 HB2 PHE 4 -4.615 -1.052 3.643 33 HB3 PHE 4 HB1 PHE 4 -2.968 -1.103 3.021 34 HD1 PHE 4 HD1 PHE 4 -4.688 -0.002 6.150 35 HD2 PHE 4 HD2 PHE 4 -1.434 -2.102 4.387 36 HE1 PHE 4 HE1 PHE 4 -3.866 -0.600 8.390 37 HE2 PHE 4 HE2 PHE 4 -0.606 -2.704 6.624 38 HZ PHE 4 HZ PHE 4 -1.822 -1.953 8.630 39 H ARG 5 HN ARG 5 -1.351 0.816 4.524 40 HA ARG 5 HA ARG 5 -0.086 2.090 2.189 41 HB2 ARG 5 HB2 ARG 5 0.038 3.446 4.227 42 HB3 ARG 5 HB1 ARG 5 0.794 2.108 5.083 43 HG2 ARG 5 HG2 ARG 5 2.600 3.427 4.547 44 HG3 ARG 5 HG1 ARG 5 2.591 2.262 3.221 45 HD2 ARG 5 HD2 ARG 5 2.840 4.244 2.079 46 HD3 ARG 5 HD1 ARG 5 1.088 4.042 2.046 47 HE ARG 5 HE ARG 5 1.501 5.511 4.280 48 HH11 ARG 5 HH11 ARG 5 2.514 5.879 0.960 49 HH12 ARG 5 HH12 ARG 5 2.545 7.608 1.031 50 HH21 ARG 5 HH21 ARG 5 1.541 7.786 4.374 51 HH22 ARG 5 HH22 ARG 5 1.993 8.692 2.969 52 H VAL 6 HN VAL 6 1.132 0.789 1.004 53 HA VAL 6 HA VAL 6 2.331 -1.578 2.283 54 HB VAL 6 HB VAL 6 0.725 -2.112 0.502 55 HG11 VAL 6 HG11 VAL 6 1.072 -0.037 -0.814 56 HG12 VAL 6 HG12 VAL 6 1.110 -1.504 -1.792 57 HG13 VAL 6 HG13 VAL 6 2.615 -0.689 -1.367 58 HG21 VAL 6 HG21 VAL 6 2.008 -3.761 -0.524 59 HG22 VAL 6 HG22 VAL 6 2.905 -3.414 0.955 60 HG23 VAL 6 HG23 VAL 6 3.447 -2.742 -0.583 61 H CYS 7 HN CYS 7 4.488 -1.889 2.203 62 HA CYS 7 HA CYS 7 6.083 0.065 0.676 63 HB2 CYS 7 HB2 CYS 7 6.413 -0.996 3.460 64 HB3 CYS 7 HB1 CYS 7 7.830 -0.483 2.551 65 H TYR 8 HN TYR 8 8.323 -0.710 0.192 66 HA TYR 8 HA TYR 8 8.497 -3.619 -0.125 67 HB2 TYR 8 HB2 TYR 8 8.646 -1.562 -2.314 68 HB3 TYR 8 HB1 TYR 8 9.475 -3.107 -2.470 69 HD1 TYR 8 HD2 TYR 8 7.743 -5.114 -1.553 70 HD2 TYR 8 HD1 TYR 8 6.695 -1.495 -3.528 71 HE1 TYR 8 HE2 TYR 8 5.661 -6.156 -2.342 72 HE2 TYR 8 HE1 TYR 8 4.609 -2.526 -4.322 73 HH TYR 8 HH TYR 8 4.049 -5.711 -4.412 74 H ARG 9 HN ARG 9 10.806 -4.002 -1.303 75 HA ARG 9 HA ARG 9 12.744 -3.533 0.602 76 HB2 ARG 9 HB2 ARG 9 14.376 -4.243 -1.053 77 HB3 ARG 9 HB1 ARG 9 12.925 -5.230 -1.174 78 HG2 ARG 9 HG2 ARG 9 12.859 -2.903 -2.920 79 HG3 ARG 9 HG1 ARG 9 14.213 -3.984 -3.253 80 HD2 ARG 9 HD2 ARG 9 12.769 -5.826 -3.618 81 HD3 ARG 9 HD1 ARG 9 11.384 -4.961 -2.954 82 HE ARG 9 HE ARG 9 12.523 -3.694 -5.265 83 HH11 ARG 9 HH11 ARG 9 10.290 -6.139 -4.165 84 HH12 ARG 9 HH12 ARG 9 9.338 -6.097 -5.611 85 HH21 ARG 9 HH21 ARG 9 11.271 -3.636 -7.167 86 HH22 ARG 9 HH22 ARG 9 9.894 -4.677 -7.315 87 H GLY 10 HN GLY 10 11.669 -1.439 -1.956 88 HA2 GLY 10 HA2 GLY 10 13.313 0.699 -0.875 89 HA3 GLY 10 HA1 GLY 10 13.662 0.251 -2.538 90 H ILE 11 HN ILE 11 10.464 0.216 -1.072 91 HA ILE 11 HA ILE 11 9.740 2.716 -2.368 92 HB ILE 11 HB ILE 11 8.173 0.225 -3.021 93 HG12 ILE 11 HG12 ILE 11 10.220 1.664 -4.726 94 HG13 ILE 11 HG11 ILE 11 10.409 0.058 -4.029 95 HG21 ILE 11 HG21 ILE 11 7.280 1.746 -4.824 96 HG22 ILE 11 HG22 ILE 11 8.089 3.071 -3.988 97 HG23 ILE 11 HG23 ILE 11 6.819 2.159 -3.173 98 HD11 ILE 11 HD11 ILE 11 8.603 0.938 -6.247 99 HD12 ILE 11 HD12 ILE 11 8.324 -0.564 -5.365 100 HD13 ILE 11 HD13 ILE 11 9.831 -0.327 -6.249 101 H CYS 12 HN CYS 12 7.746 3.584 -1.643 102 HA CYS 12 HA CYS 12 6.190 2.182 0.335 103 HB2 CYS 12 HB2 CYS 12 8.118 4.345 1.095 104 HB3 CYS 12 HB1 CYS 12 6.597 4.198 1.969 105 H TYR 13 HN TYR 13 4.293 2.601 -0.642 106 HA TYR 13 HA TYR 13 3.492 5.414 -0.857 107 HB2 TYR 13 HB2 TYR 13 2.343 4.920 -3.006 108 HB3 TYR 13 HB1 TYR 13 4.094 4.774 -3.115 109 HD1 TYR 13 HD2 TYR 13 1.056 2.688 -2.511 110 HD2 TYR 13 HD1 TYR 13 5.002 2.879 -4.091 111 HE1 TYR 13 HE2 TYR 13 0.803 0.411 -3.402 112 HE2 TYR 13 HE1 TYR 13 4.759 0.602 -4.987 113 HH TYR 13 HH TYR 13 3.019 -0.951 -5.624 114 H ARG 14 HN ARG 14 1.022 5.485 -1.366 115 HA ARG 14 HA ARG 14 -0.319 3.428 0.264 116 HB2 ARG 14 HB2 ARG 14 -0.140 5.538 1.500 117 HB3 ARG 14 HB1 ARG 14 -0.917 6.392 0.173 118 HG2 ARG 14 HG2 ARG 14 -2.903 4.855 0.546 119 HG3 ARG 14 HG1 ARG 14 -2.120 4.389 2.057 120 HD2 ARG 14 HD2 ARG 14 -2.711 6.294 3.066 121 HD3 ARG 14 HD1 ARG 14 -2.220 7.273 1.685 122 HE ARG 14 HE ARG 14 -4.399 7.305 0.973 123 HH11 ARG 14 HH11 ARG 14 -4.035 4.833 3.410 124 HH12 ARG 14 HH12 ARG 14 -5.736 4.533 3.537 125 HH21 ARG 14 HH21 ARG 14 -6.635 6.911 1.138 126 HH22 ARG 14 HH22 ARG 14 -7.212 5.711 2.246 127 H ARG 15 HN ARG 15 -2.001 2.441 -0.657 128 HA ARG 15 HA ARG 15 -3.359 3.746 -2.908 129 HB2 ARG 15 HB2 ARG 15 -1.537 1.852 -3.415 130 HB3 ARG 15 HB1 ARG 15 -2.918 0.812 -3.097 131 HG2 ARG 15 HG2 ARG 15 -3.087 1.097 -5.360 132 HG3 ARG 15 HG1 ARG 15 -4.133 2.394 -4.780 133 HD2 ARG 15 HD2 ARG 15 -1.287 3.090 -5.087 134 HD3 ARG 15 HD1 ARG 15 -2.148 2.734 -6.584 135 HE ARG 15 HE ARG 15 -3.633 4.522 -4.959 136 HH11 ARG 15 HH11 ARG 15 -0.876 4.378 -7.093 137 HH12 ARG 15 HH12 ARG 15 -0.991 6.043 -7.557 138 HH21 ARG 15 HH21 ARG 15 -3.786 6.711 -5.569 139 HH22 ARG 15 HH22 ARG 15 -2.643 7.367 -6.692 140 H CYS 16 HN CYS 16 -5.492 2.912 -3.352 141 HA CYS 16 HA CYS 16 -6.705 1.061 -1.516 142 HB2 CYS 16 HB2 CYS 16 -6.699 3.091 -0.141 143 HB3 CYS 16 HB1 CYS 16 -7.514 3.976 -1.426 144 H ARG 17 HN ARG 17 -7.047 0.087 -3.613 145 HA ARG 17 HA ARG 17 -8.849 1.415 -5.453 146 HB2 ARG 17 HB2 ARG 17 -7.349 -1.180 -5.456 147 HB3 ARG 17 HB1 ARG 17 -8.677 -0.939 -6.584 148 HG2 ARG 17 HG2 ARG 17 -7.321 1.324 -7.025 149 HG3 ARG 17 HG1 ARG 17 -5.990 0.279 -6.524 150 HD2 ARG 17 HD2 ARG 17 -6.159 -1.046 -8.360 151 HD3 ARG 17 HD1 ARG 17 -7.907 -0.852 -8.470 152 HE ARG 17 HE ARG 17 -5.908 0.722 -9.786 153 HH11 ARG 17 HH11 ARG 17 -9.167 0.744 -8.536 154 HH12 ARG 17 HH12 ARG 17 -9.696 2.011 -9.592 155 HH21 ARG 17 HH21 ARG 17 -6.603 2.387 -11.176 156 HH22 ARG 17 HH22 ARG 17 -8.241 2.944 -11.090 157 HN1 NH2 18 HN1 NH2 18 -10.592 -0.270 -6.373 158 HN2 NH2 18 HN2 NH2 18 -11.655 -0.885 -5.158 Start of MODEL 8 1 H1 LYS 1 HT1 LYS 1 -13.988 -2.099 -0.804 2 H2 LYS 1 HT2 LYS 1 -12.741 -0.933 -0.983 3 H3 LYS 1 HT3 LYS 1 -14.320 -0.441 -0.522 4 HA LYS 1 HA LYS 1 -13.147 -0.385 1.415 5 HB2 LYS 1 HB2 LYS 1 -14.514 -3.070 1.153 6 HB3 LYS 1 HB1 LYS 1 -14.062 -2.336 2.685 7 HG2 LYS 1 HG2 LYS 1 -16.214 -1.649 2.603 8 HG3 LYS 1 HG1 LYS 1 -15.487 -0.324 1.690 9 HD2 LYS 1 HD2 LYS 1 -17.056 -0.847 0.159 10 HD3 LYS 1 HD1 LYS 1 -15.921 -2.122 -0.287 11 HE2 LYS 1 HE2 LYS 1 -17.697 -3.468 0.025 12 HE3 LYS 1 HE1 LYS 1 -17.256 -3.330 1.726 13 HZ1 LYS 1 HZ1 LYS 1 -18.803 -1.357 1.781 14 HZ2 LYS 1 HZ2 LYS 1 -19.538 -2.871 1.613 15 HZ3 LYS 1 HZ3 LYS 1 -19.370 -1.860 0.268 16 H TRP 2 HN TRP 2 -10.993 -0.746 -0.026 17 HA TRP 2 HA TRP 2 -9.483 -2.742 1.470 18 HB2 TRP 2 HB2 TRP 2 -8.309 -3.406 -0.700 19 HB3 TRP 2 HB1 TRP 2 -9.933 -4.037 -0.454 20 HD1 TRP 2 HD1 TRP 2 -7.972 -1.578 -2.626 21 HE1 TRP 2 HE1 TRP 2 -9.412 -0.949 -4.664 22 HE3 TRP 2 HE3 TRP 2 -12.356 -3.821 -1.248 23 HZ2 TRP 2 HZ2 TRP 2 -12.056 -1.349 -5.568 24 HZ3 TRP 2 HZ3 TRP 2 -14.292 -3.651 -2.756 25 HH2 TRP 2 HH2 TRP 2 -14.145 -2.440 -4.871 26 H CYS 3 HN CYS 3 -8.577 -0.935 2.526 27 HA CYS 3 HA CYS 3 -6.599 0.507 0.891 28 HB2 CYS 3 HB2 CYS 3 -8.564 1.579 2.870 29 HB3 CYS 3 HB1 CYS 3 -6.989 2.354 2.744 30 H PHE 4 HN PHE 4 -4.623 -0.046 1.500 31 HA PHE 4 HA PHE 4 -3.981 -0.193 4.340 32 HB2 PHE 4 HB2 PHE 4 -2.825 -2.336 4.113 33 HB3 PHE 4 HB1 PHE 4 -4.529 -2.507 3.706 34 HD1 PHE 4 HD2 PHE 4 -5.150 -2.432 1.218 35 HD2 PHE 4 HD1 PHE 4 -1.190 -3.064 2.642 36 HE1 PHE 4 HE2 PHE 4 -4.534 -3.425 -0.947 37 HE2 PHE 4 HE1 PHE 4 -0.567 -4.058 0.479 38 HZ PHE 4 HZ PHE 4 -2.241 -4.241 -1.318 39 H ARG 5 HN ARG 5 -1.758 0.085 4.806 40 HA ARG 5 HA ARG 5 -0.309 1.444 2.656 41 HB2 ARG 5 HB2 ARG 5 -0.773 2.329 5.118 42 HB3 ARG 5 HB1 ARG 5 0.686 1.410 5.466 43 HG2 ARG 5 HG2 ARG 5 2.020 2.779 4.180 44 HG3 ARG 5 HG1 ARG 5 0.669 3.345 3.196 45 HD2 ARG 5 HD2 ARG 5 -0.034 4.855 4.793 46 HD3 ARG 5 HD1 ARG 5 0.728 3.970 6.114 47 HE ARG 5 HE ARG 5 2.677 4.981 4.323 48 HH11 ARG 5 HH11 ARG 5 0.497 5.972 6.861 49 HH12 ARG 5 HH12 ARG 5 1.472 7.320 7.343 50 HH21 ARG 5 HH21 ARG 5 3.960 6.754 4.955 51 HH22 ARG 5 HH22 ARG 5 3.438 7.765 6.261 52 H VAL 6 HN VAL 6 1.750 0.880 2.024 53 HA VAL 6 HA VAL 6 3.209 -1.224 3.332 54 HB VAL 6 HB VAL 6 1.588 -2.559 2.064 55 HG11 VAL 6 HG11 VAL 6 1.584 -0.647 0.212 56 HG12 VAL 6 HG12 VAL 6 1.119 -2.311 -0.144 57 HG13 VAL 6 HG13 VAL 6 2.742 -1.743 -0.540 58 HG21 VAL 6 HG21 VAL 6 4.057 -3.195 2.371 59 HG22 VAL 6 HG22 VAL 6 4.226 -2.816 0.656 60 HG23 VAL 6 HG23 VAL 6 3.116 -4.086 1.174 61 H CYS 7 HN CYS 7 5.179 -0.366 3.299 62 HA CYS 7 HA CYS 7 6.116 0.905 0.812 63 HB2 CYS 7 HB2 CYS 7 6.660 1.523 3.699 64 HB3 CYS 7 HB1 CYS 7 7.816 1.991 2.458 65 H TYR 8 HN TYR 8 7.741 -0.046 -0.222 66 HA TYR 8 HA TYR 8 9.083 -2.306 1.032 67 HB2 TYR 8 HB2 TYR 8 8.684 -1.354 -1.761 68 HB3 TYR 8 HB1 TYR 8 10.120 -2.316 -1.426 69 HD1 TYR 8 HD1 TYR 8 6.534 -2.474 -0.360 70 HD2 TYR 8 HD2 TYR 8 9.862 -4.515 -2.051 71 HE1 TYR 8 HE1 TYR 8 5.189 -4.526 -0.518 72 HE2 TYR 8 HE2 TYR 8 8.526 -6.572 -2.214 73 HH TYR 8 HH TYR 8 5.782 -6.976 -2.380 74 H ARG 9 HN ARG 9 11.377 -2.547 1.019 75 HA ARG 9 HA ARG 9 12.805 -0.387 2.001 76 HB2 ARG 9 HB2 ARG 9 13.859 -2.868 0.632 77 HB3 ARG 9 HB1 ARG 9 14.833 -1.758 1.588 78 HG2 ARG 9 HG2 ARG 9 14.403 -3.162 3.269 79 HG3 ARG 9 HG1 ARG 9 12.837 -2.351 3.332 80 HD2 ARG 9 HD2 ARG 9 11.797 -4.237 2.793 81 HD3 ARG 9 HD1 ARG 9 12.762 -4.386 1.325 82 HE ARG 9 HE ARG 9 14.071 -5.943 2.380 83 HH11 ARG 9 HH11 ARG 9 12.142 -4.279 4.764 84 HH12 ARG 9 HH12 ARG 9 12.585 -5.348 6.052 85 HH21 ARG 9 HH21 ARG 9 14.655 -7.350 4.073 86 HH22 ARG 9 HH22 ARG 9 14.013 -7.091 5.660 87 H GLY 10 HN GLY 10 12.272 -1.376 -1.298 88 HA2 GLY 10 HA2 GLY 10 14.334 0.380 -2.343 89 HA3 GLY 10 HA1 GLY 10 13.233 -0.615 -3.285 90 H ILE 11 HN ILE 11 10.809 0.321 -2.127 91 HA ILE 11 HA ILE 11 10.703 3.183 -2.403 92 HB ILE 11 HB ILE 11 9.011 3.050 -4.299 93 HG12 ILE 11 HG12 ILE 11 9.517 1.089 -5.872 94 HG13 ILE 11 HG11 ILE 11 10.249 0.306 -4.476 95 HG21 ILE 11 HG21 ILE 11 11.760 2.269 -5.196 96 HG22 ILE 11 HG22 ILE 11 11.466 3.806 -4.385 97 HG23 ILE 11 HG23 ILE 11 10.650 3.441 -5.905 98 HD11 ILE 11 HD11 ILE 11 8.270 -0.227 -3.598 99 HD12 ILE 11 HD12 ILE 11 7.644 0.089 -5.216 100 HD13 ILE 11 HD13 ILE 11 7.567 1.345 -3.979 101 H CYS 12 HN CYS 12 8.490 4.019 -2.129 102 HA CYS 12 HA CYS 12 7.033 2.362 -0.240 103 HB2 CYS 12 HB2 CYS 12 7.241 5.239 -0.834 104 HB3 CYS 12 HB1 CYS 12 5.624 4.702 -0.388 105 H TYR 13 HN TYR 13 4.663 2.228 -0.343 106 HA TYR 13 HA TYR 13 3.397 2.624 -2.907 107 HB2 TYR 13 HB2 TYR 13 4.616 0.426 -3.111 108 HB3 TYR 13 HB1 TYR 13 3.587 -0.191 -1.823 109 HD1 TYR 13 HD2 TYR 13 2.996 1.809 -4.932 110 HD2 TYR 13 HD1 TYR 13 1.956 -1.605 -2.617 111 HE1 TYR 13 HE2 TYR 13 1.285 1.212 -6.594 112 HE2 TYR 13 HE1 TYR 13 0.243 -2.213 -4.273 113 HH TYR 13 HH TYR 13 -1.080 -1.204 -6.011 114 H ARG 14 HN ARG 14 1.094 2.185 -2.852 115 HA ARG 14 HA ARG 14 -0.156 1.549 -0.339 116 HB2 ARG 14 HB2 ARG 14 0.576 4.133 -0.520 117 HB3 ARG 14 HB1 ARG 14 -0.984 4.220 -1.324 118 HG2 ARG 14 HG2 ARG 14 -1.672 2.798 0.847 119 HG3 ARG 14 HG1 ARG 14 -0.333 3.738 1.508 120 HD2 ARG 14 HD2 ARG 14 -1.457 5.693 1.362 121 HD3 ARG 14 HD1 ARG 14 -2.269 5.236 -0.135 122 HE ARG 14 HE ARG 14 -4.052 4.566 1.112 123 HH11 ARG 14 HH11 ARG 14 -1.237 4.604 3.173 124 HH12 ARG 14 HH12 ARG 14 -2.128 4.224 4.608 125 HH21 ARG 14 HH21 ARG 14 -5.226 4.067 2.998 126 HH22 ARG 14 HH22 ARG 14 -4.393 3.919 4.510 127 H ARG 15 HN ARG 15 -2.008 0.532 -0.752 128 HA ARG 15 HA ARG 15 -3.227 0.898 -3.405 129 HB2 ARG 15 HB2 ARG 15 -2.335 -1.411 -2.321 130 HB3 ARG 15 HB1 ARG 15 -4.000 -1.436 -1.759 131 HG2 ARG 15 HG2 ARG 15 -3.992 -0.720 -4.512 132 HG3 ARG 15 HG1 ARG 15 -2.985 -2.154 -4.297 133 HD2 ARG 15 HD2 ARG 15 -5.125 -2.765 -2.737 134 HD3 ARG 15 HD1 ARG 15 -5.889 -1.818 -4.013 135 HE ARG 15 HE ARG 15 -4.336 -3.555 -5.384 136 HH11 ARG 15 HH11 ARG 15 -6.727 -3.962 -2.874 137 HH12 ARG 15 HH12 ARG 15 -7.218 -5.530 -3.422 138 HH21 ARG 15 HH21 ARG 15 -4.980 -5.617 -6.106 139 HH22 ARG 15 HH22 ARG 15 -6.226 -6.470 -5.256 140 H CYS 16 HN CYS 16 -5.435 1.197 -3.608 141 HA CYS 16 HA CYS 16 -7.171 1.192 -1.318 142 HB2 CYS 16 HB2 CYS 16 -5.938 3.691 -2.266 143 HB3 CYS 16 HB1 CYS 16 -7.689 3.761 -2.103 144 H ARG 17 HN ARG 17 -9.313 2.512 -2.116 145 HA ARG 17 HA ARG 17 -10.086 1.107 -4.551 146 HB2 ARG 17 HB2 ARG 17 -12.376 1.624 -3.901 147 HB3 ARG 17 HB1 ARG 17 -11.508 0.897 -2.555 148 HG2 ARG 17 HG2 ARG 17 -11.329 2.961 -1.428 149 HG3 ARG 17 HG1 ARG 17 -11.827 3.868 -2.858 150 HD2 ARG 17 HD2 ARG 17 -13.602 1.873 -1.470 151 HD3 ARG 17 HD1 ARG 17 -13.576 3.586 -1.057 152 HE ARG 17 HE ARG 17 -14.863 2.390 -3.293 153 HH11 ARG 17 HH11 ARG 17 -13.194 5.277 -2.265 154 HH12 ARG 17 HH12 ARG 17 -13.993 6.298 -3.414 155 HH21 ARG 17 HH21 ARG 17 -15.914 3.732 -4.805 156 HH22 ARG 17 HH22 ARG 17 -15.537 5.422 -4.855 157 HN1 NH2 18 HN1 NH2 18 -9.701 4.358 -3.322 158 HN2 NH2 18 HN2 NH2 18 -10.036 5.174 -4.808 Start of MODEL 9 1 H1 LYS 1 HT1 LYS 1 -10.874 -5.484 3.454 2 H2 LYS 1 HT2 LYS 1 -11.815 -4.237 2.746 3 H3 LYS 1 HT3 LYS 1 -10.268 -3.882 3.401 4 HA LYS 1 HA LYS 1 -9.166 -4.986 1.737 5 HB2 LYS 1 HB2 LYS 1 -11.146 -6.785 1.885 6 HB3 LYS 1 HB1 LYS 1 -11.652 -5.953 0.421 7 HG2 LYS 1 HG2 LYS 1 -9.120 -6.326 -0.236 8 HG3 LYS 1 HG1 LYS 1 -9.274 -7.655 0.915 9 HD2 LYS 1 HD2 LYS 1 -9.832 -8.605 -1.152 10 HD3 LYS 1 HD1 LYS 1 -11.388 -8.288 -0.381 11 HE2 LYS 1 HE2 LYS 1 -11.813 -7.419 -2.444 12 HE3 LYS 1 HE1 LYS 1 -11.145 -5.988 -1.662 13 HZ1 LYS 1 HZ1 LYS 1 -8.929 -7.096 -2.608 14 HZ2 LYS 1 HZ2 LYS 1 -9.850 -5.983 -3.488 15 HZ3 LYS 1 HZ3 LYS 1 -10.027 -7.641 -3.775 16 H TRP 2 HN TRP 2 -10.278 -2.386 2.074 17 HA TRP 2 HA TRP 2 -11.075 -1.673 -0.665 18 HB2 TRP 2 HB2 TRP 2 -11.326 -0.051 1.877 19 HB3 TRP 2 HB1 TRP 2 -11.908 0.429 0.286 20 HD1 TRP 2 HD1 TRP 2 -13.124 -2.587 -0.343 21 HE1 TRP 2 HE1 TRP 2 -15.378 -3.184 0.748 22 HE3 TRP 2 HE3 TRP 2 -13.145 0.867 3.427 23 HZ2 TRP 2 HZ2 TRP 2 -16.956 -2.308 2.918 24 HZ3 TRP 2 HZ3 TRP 2 -15.063 0.921 4.967 25 HH2 TRP 2 HH2 TRP 2 -16.929 -0.634 4.715 26 H CYS 3 HN CYS 3 -9.041 -0.489 2.011 27 HA CYS 3 HA CYS 3 -7.143 0.513 -0.003 28 HB2 CYS 3 HB2 CYS 3 -7.714 1.912 2.611 29 HB3 CYS 3 HB1 CYS 3 -6.746 2.503 1.264 30 H PHE 4 HN PHE 4 -4.947 0.433 0.563 31 HA PHE 4 HA PHE 4 -4.193 -0.733 3.112 32 HB2 PHE 4 HB2 PHE 4 -2.970 -2.599 2.107 33 HB3 PHE 4 HB1 PHE 4 -4.685 -2.700 1.725 34 HD1 PHE 4 HD2 PHE 4 -5.371 -1.571 -0.553 35 HD2 PHE 4 HD1 PHE 4 -1.446 -2.901 0.417 36 HE1 PHE 4 HE2 PHE 4 -4.830 -1.710 -2.950 37 HE2 PHE 4 HE1 PHE 4 -0.898 -3.041 -1.978 38 HZ PHE 4 HZ PHE 4 -2.592 -2.447 -3.664 39 H ARG 5 HN ARG 5 -1.871 -0.723 3.465 40 HA ARG 5 HA ARG 5 -0.369 1.018 1.641 41 HB2 ARG 5 HB2 ARG 5 0.576 2.200 3.635 42 HB3 ARG 5 HB1 ARG 5 -1.131 2.510 3.355 43 HG2 ARG 5 HG2 ARG 5 -1.380 0.475 5.042 44 HG3 ARG 5 HG1 ARG 5 0.199 1.063 5.567 45 HD2 ARG 5 HD2 ARG 5 -0.645 3.143 6.187 46 HD3 ARG 5 HD1 ARG 5 -2.097 2.951 5.205 47 HE ARG 5 HE ARG 5 -1.715 2.081 7.901 48 HH11 ARG 5 HH11 ARG 5 -3.422 1.396 4.935 49 HH12 ARG 5 HH12 ARG 5 -4.730 0.587 5.729 50 HH21 ARG 5 HH21 ARG 5 -3.435 1.017 8.946 51 HH22 ARG 5 HH22 ARG 5 -4.740 0.372 8.005 52 H VAL 6 HN VAL 6 1.578 0.226 1.171 53 HA VAL 6 HA VAL 6 3.075 -1.310 3.121 54 HB VAL 6 HB VAL 6 3.485 -3.145 1.392 55 HG11 VAL 6 HG11 VAL 6 1.840 -3.030 3.504 56 HG12 VAL 6 HG12 VAL 6 2.014 -4.464 2.494 57 HG13 VAL 6 HG13 VAL 6 0.661 -3.361 2.234 58 HG21 VAL 6 HG21 VAL 6 2.057 -1.590 -0.281 59 HG22 VAL 6 HG22 VAL 6 0.787 -2.666 0.302 60 HG23 VAL 6 HG23 VAL 6 2.224 -3.335 -0.472 61 H CYS 7 HN CYS 7 5.008 -0.386 3.057 62 HA CYS 7 HA CYS 7 6.261 0.078 0.445 63 HB2 CYS 7 HB2 CYS 7 6.254 2.064 2.728 64 HB3 CYS 7 HB1 CYS 7 7.158 2.236 1.226 65 H TYR 8 HN TYR 8 8.223 -0.782 0.329 66 HA TYR 8 HA TYR 8 9.550 -1.573 2.826 67 HB2 TYR 8 HB2 TYR 8 9.386 -2.738 0.112 68 HB3 TYR 8 HB1 TYR 8 10.954 -2.864 0.902 69 HD1 TYR 8 HD2 TYR 8 10.980 -3.862 3.284 70 HD2 TYR 8 HD1 TYR 8 7.707 -4.279 0.599 71 HE1 TYR 8 HE2 TYR 8 10.184 -5.804 4.565 72 HE2 TYR 8 HE1 TYR 8 6.901 -6.221 1.873 73 HH TYR 8 HH TYR 8 8.477 -8.011 3.692 74 H ARG 9 HN ARG 9 12.047 -1.697 2.519 75 HA ARG 9 HA ARG 9 13.003 0.932 2.281 76 HB2 ARG 9 HB2 ARG 9 14.562 -1.657 2.207 77 HB3 ARG 9 HB1 ARG 9 15.243 -0.062 2.495 78 HG2 ARG 9 HG2 ARG 9 15.043 -0.714 4.645 79 HG3 ARG 9 HG1 ARG 9 13.408 -0.085 4.432 80 HD2 ARG 9 HD2 ARG 9 12.540 -2.090 4.824 81 HD3 ARG 9 HD1 ARG 9 13.510 -2.802 3.535 82 HE ARG 9 HE ARG 9 14.037 -2.891 6.367 83 HH11 ARG 9 HH11 ARG 9 15.415 -3.179 3.173 84 HH12 ARG 9 HH12 ARG 9 16.751 -4.145 3.700 85 HH21 ARG 9 HH21 ARG 9 15.795 -4.162 7.062 86 HH22 ARG 9 HH22 ARG 9 16.966 -4.703 5.908 87 H GLY 10 HN GLY 10 12.509 -1.525 -0.085 88 HA2 GLY 10 HA2 GLY 10 14.347 -0.331 -1.997 89 HA3 GLY 10 HA1 GLY 10 13.348 -1.750 -2.258 90 H ILE 11 HN ILE 11 10.887 -0.429 -1.387 91 HA ILE 11 HA ILE 11 10.499 1.807 -3.170 92 HB ILE 11 HB ILE 11 8.625 0.639 -4.407 93 HG12 ILE 11 HG12 ILE 11 10.065 -1.812 -3.365 94 HG13 ILE 11 HG11 ILE 11 8.428 -1.319 -2.946 95 HG21 ILE 11 HG21 ILE 11 11.002 1.154 -5.239 96 HG22 ILE 11 HG22 ILE 11 10.029 0.002 -6.153 97 HG23 ILE 11 HG23 ILE 11 11.285 -0.577 -5.058 98 HD11 ILE 11 HD11 ILE 11 9.332 -2.903 -5.138 99 HD12 ILE 11 HD12 ILE 11 8.517 -1.462 -5.747 100 HD13 ILE 11 HD13 ILE 11 7.683 -2.541 -4.627 101 H CYS 12 HN CYS 12 8.073 2.380 -3.247 102 HA CYS 12 HA CYS 12 6.700 1.618 -0.774 103 HB2 CYS 12 HB2 CYS 12 7.893 3.653 -0.202 104 HB3 CYS 12 HB1 CYS 12 7.271 4.462 -1.635 105 H TYR 13 HN TYR 13 4.684 1.045 -1.222 106 HA TYR 13 HA TYR 13 3.306 2.360 -3.466 107 HB2 TYR 13 HB2 TYR 13 3.480 -0.575 -2.823 108 HB3 TYR 13 HB1 TYR 13 2.142 0.076 -3.764 109 HD1 TYR 13 HD2 TYR 13 3.111 1.832 -5.668 110 HD2 TYR 13 HD1 TYR 13 5.115 -1.574 -4.090 111 HE1 TYR 13 HE2 TYR 13 4.476 1.698 -7.708 112 HE2 TYR 13 HE1 TYR 13 6.486 -1.717 -6.126 113 HH TYR 13 HH TYR 13 6.152 -0.925 -8.631 114 H ARG 14 HN ARG 14 1.256 3.006 -3.092 115 HA ARG 14 HA ARG 14 -0.310 1.912 -0.933 116 HB2 ARG 14 HB2 ARG 14 1.353 3.882 -0.155 117 HB3 ARG 14 HB1 ARG 14 -0.006 4.853 -0.705 118 HG2 ARG 14 HG2 ARG 14 -1.291 3.010 0.794 119 HG3 ARG 14 HG1 ARG 14 0.250 3.117 1.649 120 HD2 ARG 14 HD2 ARG 14 -0.765 4.838 2.696 121 HD3 ARG 14 HD1 ARG 14 -0.248 5.730 1.266 122 HE ARG 14 HE ARG 14 -2.829 4.514 0.969 123 HH11 ARG 14 HH11 ARG 14 -1.123 7.308 2.180 124 HH12 ARG 14 HH12 ARG 14 -2.501 8.351 2.070 125 HH21 ARG 14 HH21 ARG 14 -4.642 5.885 0.825 126 HH22 ARG 14 HH22 ARG 14 -4.498 7.543 1.302 127 H ARG 15 HN ARG 15 -2.491 2.329 -1.147 128 HA ARG 15 HA ARG 15 -3.466 4.332 -2.964 129 HB2 ARG 15 HB2 ARG 15 -4.538 2.812 -4.534 130 HB3 ARG 15 HB1 ARG 15 -2.798 2.564 -4.539 131 HG2 ARG 15 HG2 ARG 15 -3.389 0.703 -2.779 132 HG3 ARG 15 HG1 ARG 15 -4.967 0.784 -3.565 133 HD2 ARG 15 HD2 ARG 15 -3.226 0.744 -5.691 134 HD3 ARG 15 HD1 ARG 15 -2.444 -0.325 -4.527 135 HE ARG 15 HE ARG 15 -4.107 -1.859 -4.869 136 HH11 ARG 15 HH11 ARG 15 -5.135 1.222 -6.146 137 HH12 ARG 15 HH12 ARG 15 -6.559 0.579 -6.893 138 HH21 ARG 15 HH21 ARG 15 -5.980 -2.707 -5.849 139 HH22 ARG 15 HH22 ARG 15 -7.040 -1.651 -6.724 140 H CYS 16 HN CYS 16 -5.772 4.534 -2.927 141 HA CYS 16 HA CYS 16 -7.290 2.852 -1.131 142 HB2 CYS 16 HB2 CYS 16 -6.217 4.438 0.417 143 HB3 CYS 16 HB1 CYS 16 -6.881 5.783 -0.503 144 H ARG 17 HN ARG 17 -8.708 2.414 -2.773 145 HA ARG 17 HA ARG 17 -10.627 4.486 -3.383 146 HB2 ARG 17 HB2 ARG 17 -8.590 4.343 -5.136 147 HB3 ARG 17 HB1 ARG 17 -9.638 3.106 -5.814 148 HG2 ARG 17 HG2 ARG 17 -11.434 5.063 -5.460 149 HG3 ARG 17 HG1 ARG 17 -9.978 6.030 -5.705 150 HD2 ARG 17 HD2 ARG 17 -9.571 5.018 -7.823 151 HD3 ARG 17 HD1 ARG 17 -10.823 3.806 -7.551 152 HE ARG 17 HE ARG 17 -11.973 6.368 -7.437 153 HH11 ARG 17 HH11 ARG 17 -10.562 4.158 -9.740 154 HH12 ARG 17 HH12 ARG 17 -11.487 4.761 -11.074 155 HH21 ARG 17 HH21 ARG 17 -13.191 7.162 -9.190 156 HH22 ARG 17 HH22 ARG 17 -12.980 6.467 -10.763 157 HN1 NH2 18 HN1 NH2 18 -12.298 3.332 -2.584 158 HN2 NH2 18 HN2 NH2 18 -12.786 1.775 -3.154 Start of MODEL 10 1 H1 LYS 1 HT1 LYS 1 -14.505 -1.618 1.253 2 H2 LYS 1 HT2 LYS 1 -15.089 -0.029 1.532 3 H3 LYS 1 HT3 LYS 1 -14.093 -0.798 2.700 4 HA LYS 1 HA LYS 1 -13.203 -0.256 -0.042 5 HB2 LYS 1 HB2 LYS 1 -12.170 1.782 0.826 6 HB3 LYS 1 HB1 LYS 1 -13.916 1.841 1.029 7 HG2 LYS 1 HG2 LYS 1 -13.528 1.040 3.400 8 HG3 LYS 1 HG1 LYS 1 -11.818 1.377 3.125 9 HD2 LYS 1 HD2 LYS 1 -12.917 3.688 2.264 10 HD3 LYS 1 HD1 LYS 1 -14.082 3.227 3.506 11 HE2 LYS 1 HE2 LYS 1 -12.649 4.277 4.887 12 HE3 LYS 1 HE1 LYS 1 -11.759 2.757 4.804 13 HZ1 LYS 1 HZ1 LYS 1 -10.213 3.637 3.368 14 HZ2 LYS 1 HZ2 LYS 1 -10.540 4.972 4.354 15 HZ3 LYS 1 HZ3 LYS 1 -11.239 4.865 2.818 16 H TRP 2 HN TRP 2 -11.445 -1.433 -0.388 17 HA TRP 2 HA TRP 2 -10.000 -2.603 1.840 18 HB2 TRP 2 HB2 TRP 2 -9.387 -2.923 -1.099 19 HB3 TRP 2 HB1 TRP 2 -8.920 -3.989 0.222 20 HD1 TRP 2 HD1 TRP 2 -11.024 -4.267 -2.537 21 HE1 TRP 2 HE1 TRP 2 -13.143 -5.660 -2.098 22 HE3 TRP 2 HE3 TRP 2 -11.026 -4.154 2.574 23 HZ2 TRP 2 HZ2 TRP 2 -14.620 -6.588 0.121 24 HZ3 TRP 2 HZ3 TRP 2 -12.827 -5.319 3.779 25 HH2 TRP 2 HH2 TRP 2 -14.587 -6.510 2.576 26 H CYS 3 HN CYS 3 -8.633 -1.234 2.818 27 HA CYS 3 HA CYS 3 -6.964 0.532 1.182 28 HB2 CYS 3 HB2 CYS 3 -8.346 1.156 3.381 29 HB3 CYS 3 HB1 CYS 3 -6.858 0.620 4.154 30 H PHE 4 HN PHE 4 -4.966 -0.064 0.697 31 HA PHE 4 HA PHE 4 -3.589 -1.962 2.483 32 HB2 PHE 4 HB2 PHE 4 -3.817 -1.831 -0.476 33 HB3 PHE 4 HB1 PHE 4 -2.253 -2.309 0.179 34 HD1 PHE 4 HD1 PHE 4 -5.838 -3.053 0.926 35 HD2 PHE 4 HD2 PHE 4 -1.919 -4.567 0.254 36 HE1 PHE 4 HE1 PHE 4 -6.676 -5.345 1.237 37 HE2 PHE 4 HE2 PHE 4 -2.749 -6.863 0.563 38 HZ PHE 4 HZ PHE 4 -5.130 -7.255 1.055 39 H ARG 5 HN ARG 5 -1.597 -1.452 3.210 40 HA ARG 5 HA ARG 5 -0.185 0.818 2.014 41 HB2 ARG 5 HB2 ARG 5 -1.260 0.648 4.782 42 HB3 ARG 5 HB1 ARG 5 0.332 1.367 4.578 43 HG2 ARG 5 HG2 ARG 5 -0.930 3.237 4.379 44 HG3 ARG 5 HG1 ARG 5 -0.937 2.727 2.690 45 HD2 ARG 5 HD2 ARG 5 -3.062 1.372 3.471 46 HD3 ARG 5 HD1 ARG 5 -3.106 2.610 4.725 47 HE ARG 5 HE ARG 5 -3.785 2.931 1.972 48 HH11 ARG 5 HH11 ARG 5 -2.495 4.592 4.756 49 HH12 ARG 5 HH12 ARG 5 -2.993 6.158 4.209 50 HH21 ARG 5 HH21 ARG 5 -4.440 4.989 1.250 51 HH22 ARG 5 HH22 ARG 5 -4.098 6.383 2.219 52 H VAL 6 HN VAL 6 1.663 -0.087 1.377 53 HA VAL 6 HA VAL 6 3.349 -1.372 3.363 54 HB VAL 6 HB VAL 6 2.783 -2.789 0.759 55 HG11 VAL 6 HG11 VAL 6 4.852 -3.548 1.330 56 HG12 VAL 6 HG12 VAL 6 3.877 -4.652 2.301 57 HG13 VAL 6 HG13 VAL 6 4.614 -3.236 3.050 58 HG21 VAL 6 HG21 VAL 6 1.590 -4.461 2.122 59 HG22 VAL 6 HG22 VAL 6 0.797 -2.886 2.144 60 HG23 VAL 6 HG23 VAL 6 1.757 -3.408 3.528 61 H CYS 7 HN CYS 7 5.390 -0.710 3.132 62 HA CYS 7 HA CYS 7 6.408 -0.026 0.486 63 HB2 CYS 7 HB2 CYS 7 6.560 1.906 2.808 64 HB3 CYS 7 HB1 CYS 7 7.232 2.152 1.198 65 H TYR 8 HN TYR 8 8.552 -0.408 0.232 66 HA TYR 8 HA TYR 8 9.952 -1.540 2.552 67 HB2 TYR 8 HB2 TYR 8 9.545 -2.691 0.147 68 HB3 TYR 8 HB1 TYR 8 11.079 -1.887 -0.166 69 HD1 TYR 8 HD1 TYR 8 9.513 -3.965 2.524 70 HD2 TYR 8 HD2 TYR 8 12.985 -3.121 0.214 71 HE1 TYR 8 HE1 TYR 8 10.698 -5.805 3.644 72 HE2 TYR 8 HE2 TYR 8 14.180 -4.959 1.327 73 HH TYR 8 HH TYR 8 14.078 -6.253 3.369 74 H ARG 9 HN ARG 9 12.524 -1.403 1.924 75 HA ARG 9 HA ARG 9 13.325 1.147 2.622 76 HB2 ARG 9 HB2 ARG 9 14.586 -1.223 2.393 77 HB3 ARG 9 HB1 ARG 9 15.226 -0.412 0.972 78 HG2 ARG 9 HG2 ARG 9 15.750 1.526 2.591 79 HG3 ARG 9 HG1 ARG 9 15.540 0.311 3.855 80 HD2 ARG 9 HD2 ARG 9 17.404 -0.007 1.509 81 HD3 ARG 9 HD1 ARG 9 17.900 0.628 3.079 82 HE ARG 9 HE ARG 9 16.628 -1.842 3.462 83 HH11 ARG 9 HH11 ARG 9 19.564 -0.538 2.099 84 HH12 ARG 9 HH12 ARG 9 20.490 -1.969 2.405 85 HH21 ARG 9 HH21 ARG 9 17.844 -3.725 3.865 86 HH22 ARG 9 HH22 ARG 9 19.513 -3.778 3.407 87 H GLY 10 HN GLY 10 12.714 -0.175 -0.560 88 HA2 GLY 10 HA2 GLY 10 13.021 2.522 -1.664 89 HA3 GLY 10 HA1 GLY 10 13.951 1.227 -2.400 90 H ILE 11 HN ILE 11 10.782 0.578 -1.133 91 HA ILE 11 HA ILE 11 9.542 0.854 -3.759 92 HB ILE 11 HB ILE 11 9.476 -1.783 -2.289 93 HG12 ILE 11 HG12 ILE 11 10.713 -2.482 -4.494 94 HG13 ILE 11 HG11 ILE 11 11.181 -0.786 -4.544 95 HG21 ILE 11 HG21 ILE 11 8.095 -0.677 -4.659 96 HG22 ILE 11 HG22 ILE 11 7.543 -1.856 -3.470 97 HG23 ILE 11 HG23 ILE 11 8.639 -2.352 -4.760 98 HD11 ILE 11 HD11 ILE 11 12.922 -1.450 -3.324 99 HD12 ILE 11 HD12 ILE 11 12.133 -2.951 -2.837 100 HD13 ILE 11 HD13 ILE 11 11.785 -1.451 -1.976 101 H CYS 12 HN CYS 12 8.232 2.439 -2.811 102 HA CYS 12 HA CYS 12 6.401 1.500 -0.712 103 HB2 CYS 12 HB2 CYS 12 7.725 3.524 -0.177 104 HB3 CYS 12 HB1 CYS 12 7.005 4.339 -1.560 105 H TYR 13 HN TYR 13 4.303 1.243 -1.132 106 HA TYR 13 HA TYR 13 3.076 2.616 -3.387 107 HB2 TYR 13 HB2 TYR 13 3.733 -0.243 -3.352 108 HB3 TYR 13 HB1 TYR 13 2.045 0.088 -3.726 109 HD1 TYR 13 HD1 TYR 13 1.505 1.595 -5.670 110 HD2 TYR 13 HD2 TYR 13 5.431 0.119 -4.952 111 HE1 TYR 13 HE1 TYR 13 2.118 2.115 -7.994 112 HE2 TYR 13 HE2 TYR 13 6.055 0.637 -7.274 113 HH TYR 13 HH TYR 13 3.966 1.141 -9.672 114 H ARG 14 HN ARG 14 0.889 2.938 -3.160 115 HA ARG 14 HA ARG 14 -0.385 1.797 -0.766 116 HB2 ARG 14 HB2 ARG 14 -0.662 4.659 -1.701 117 HB3 ARG 14 HB1 ARG 14 -1.445 3.942 -0.299 118 HG2 ARG 14 HG2 ARG 14 0.383 4.138 0.985 119 HG3 ARG 14 HG1 ARG 14 1.480 3.710 -0.330 120 HD2 ARG 14 HD2 ARG 14 1.680 6.066 0.553 121 HD3 ARG 14 HD1 ARG 14 1.459 5.912 -1.189 122 HE ARG 14 HE ARG 14 -0.568 6.965 -0.997 123 HH11 ARG 14 HH11 ARG 14 0.526 6.011 2.177 124 HH12 ARG 14 HH12 ARG 14 -0.715 6.891 3.005 125 HH21 ARG 14 HH21 ARG 14 -2.200 8.122 0.091 126 HH22 ARG 14 HH22 ARG 14 -2.263 8.089 1.822 127 H ARG 15 HN ARG 15 -2.415 1.056 -1.039 128 HA ARG 15 HA ARG 15 -3.828 1.756 -3.520 129 HB2 ARG 15 HB2 ARG 15 -3.817 -1.035 -2.383 130 HB3 ARG 15 HB1 ARG 15 -4.415 -0.507 -3.949 131 HG2 ARG 15 HG2 ARG 15 -1.880 0.222 -4.243 132 HG3 ARG 15 HG1 ARG 15 -1.646 -1.067 -3.060 133 HD2 ARG 15 HD2 ARG 15 -3.244 -1.421 -5.587 134 HD3 ARG 15 HD1 ARG 15 -1.513 -1.748 -5.492 135 HE ARG 15 HE ARG 15 -3.636 -3.383 -4.487 136 HH11 ARG 15 HH11 ARG 15 -0.291 -2.499 -4.031 137 HH12 ARG 15 HH12 ARG 15 0.127 -3.988 -3.253 138 HH21 ARG 15 HH21 ARG 15 -3.089 -5.342 -3.461 139 HH22 ARG 15 HH22 ARG 15 -1.462 -5.602 -2.930 140 H CYS 16 HN CYS 16 -5.302 3.077 -2.519 141 HA CYS 16 HA CYS 16 -7.216 1.718 -0.755 142 HB2 CYS 16 HB2 CYS 16 -5.533 3.344 0.413 143 HB3 CYS 16 HB1 CYS 16 -6.544 4.603 -0.288 144 H ARG 17 HN ARG 17 -7.263 2.295 -3.605 145 HA ARG 17 HA ARG 17 -9.241 4.428 -3.848 146 HB2 ARG 17 HB2 ARG 17 -7.449 2.978 -5.708 147 HB3 ARG 17 HB1 ARG 17 -9.007 3.465 -6.361 148 HG2 ARG 17 HG2 ARG 17 -7.840 5.331 -6.867 149 HG3 ARG 17 HG1 ARG 17 -8.312 5.771 -5.225 150 HD2 ARG 17 HD2 ARG 17 -5.849 4.196 -5.383 151 HD3 ARG 17 HD1 ARG 17 -5.753 5.762 -6.186 152 HE ARG 17 HE ARG 17 -5.738 5.302 -3.401 153 HH11 ARG 17 HH11 ARG 17 -7.029 7.499 -5.787 154 HH12 ARG 17 HH12 ARG 17 -7.108 8.838 -4.693 155 HH21 ARG 17 HH21 ARG 17 -5.842 7.063 -1.962 156 HH22 ARG 17 HH22 ARG 17 -6.434 8.592 -2.521 157 HN1 NH2 18 HN1 NH2 18 -8.936 1.007 -4.790 158 HN2 NH2 18 HN2 NH2 18 -10.629 0.663 -4.733 Start of MODEL 11 1 H1 LYS 1 HT1 LYS 1 -9.481 -5.270 4.770 2 H2 LYS 1 HT2 LYS 1 -10.071 -3.660 4.814 3 H3 LYS 1 HT3 LYS 1 -8.659 -4.035 3.912 4 HA LYS 1 HA LYS 1 -9.818 -5.171 2.315 5 HB2 LYS 1 HB2 LYS 1 -12.033 -5.148 4.362 6 HB3 LYS 1 HB1 LYS 1 -12.326 -5.552 2.675 7 HG2 LYS 1 HG2 LYS 1 -11.328 -7.572 2.840 8 HG3 LYS 1 HG1 LYS 1 -10.137 -7.012 4.016 9 HD2 LYS 1 HD2 LYS 1 -11.922 -6.972 5.735 10 HD3 LYS 1 HD1 LYS 1 -13.039 -7.647 4.548 11 HE2 LYS 1 HE2 LYS 1 -12.268 -9.473 5.833 12 HE3 LYS 1 HE1 LYS 1 -11.413 -9.563 4.294 13 HZ1 LYS 1 HZ1 LYS 1 -10.386 -8.875 6.953 14 HZ2 LYS 1 HZ2 LYS 1 -9.647 -8.179 5.601 15 HZ3 LYS 1 HZ3 LYS 1 -9.706 -9.862 5.757 16 H TRP 2 HN TRP 2 -9.245 -2.415 2.899 17 HA TRP 2 HA TRP 2 -11.272 -1.187 1.187 18 HB2 TRP 2 HB2 TRP 2 -10.443 -0.182 3.903 19 HB3 TRP 2 HB1 TRP 2 -11.100 0.900 2.679 20 HD1 TRP 2 HD1 TRP 2 -13.474 -0.748 1.545 21 HE1 TRP 2 HE1 TRP 2 -15.515 -1.312 3.009 22 HE3 TRP 2 HE3 TRP 2 -11.336 -0.223 6.159 23 HZ2 TRP 2 HZ2 TRP 2 -16.137 -1.507 5.755 24 HZ3 TRP 2 HZ3 TRP 2 -12.722 -0.615 8.153 25 HH2 TRP 2 HH2 TRP 2 -15.072 -1.244 7.954 26 H CYS 3 HN CYS 3 -8.165 -0.737 2.854 27 HA CYS 3 HA CYS 3 -7.174 0.623 0.436 28 HB2 CYS 3 HB2 CYS 3 -7.011 1.402 3.282 29 HB3 CYS 3 HB1 CYS 3 -5.519 1.576 2.365 30 H PHE 4 HN PHE 4 -5.382 -0.191 -0.462 31 HA PHE 4 HA PHE 4 -3.896 -2.236 1.055 32 HB2 PHE 4 HB2 PHE 4 -5.165 -2.365 -1.526 33 HB3 PHE 4 HB1 PHE 4 -3.433 -2.625 -1.704 34 HD1 PHE 4 HD2 PHE 4 -6.488 -3.849 -0.042 35 HD2 PHE 4 HD1 PHE 4 -2.409 -4.627 -0.976 36 HE1 PHE 4 HE2 PHE 4 -6.766 -6.179 0.700 37 HE2 PHE 4 HE1 PHE 4 -2.680 -6.958 -0.236 38 HZ PHE 4 HZ PHE 4 -4.861 -7.736 0.603 39 H ARG 5 HN ARG 5 -2.411 -0.697 1.846 40 HA ARG 5 HA ARG 5 -0.479 0.213 -0.178 41 HB2 ARG 5 HB2 ARG 5 -0.107 2.263 1.085 42 HB3 ARG 5 HB1 ARG 5 -1.797 2.132 0.619 43 HG2 ARG 5 HG2 ARG 5 -1.589 0.925 3.144 44 HG3 ARG 5 HG1 ARG 5 -0.648 2.415 3.225 45 HD2 ARG 5 HD2 ARG 5 -3.543 2.098 2.458 46 HD3 ARG 5 HD1 ARG 5 -2.886 2.939 3.861 47 HE ARG 5 HE ARG 5 -1.947 4.035 1.395 48 HH11 ARG 5 HH11 ARG 5 -4.628 4.023 3.629 49 HH12 ARG 5 HH12 ARG 5 -5.180 5.597 3.168 50 HH21 ARG 5 HH21 ARG 5 -2.672 6.107 0.789 51 HH22 ARG 5 HH22 ARG 5 -4.070 6.782 1.555 52 H VAL 6 HN VAL 6 1.642 -0.102 0.293 53 HA VAL 6 HA VAL 6 2.440 -0.846 2.992 54 HB VAL 6 HB VAL 6 1.798 -2.987 1.975 55 HG11 VAL 6 HG11 VAL 6 4.050 -2.843 0.039 56 HG12 VAL 6 HG12 VAL 6 2.534 -2.044 -0.378 57 HG13 VAL 6 HG13 VAL 6 2.553 -3.773 -0.032 58 HG21 VAL 6 HG21 VAL 6 3.614 -4.161 2.760 59 HG22 VAL 6 HG22 VAL 6 3.891 -2.583 3.495 60 HG23 VAL 6 HG23 VAL 6 4.780 -3.048 2.045 61 H CYS 7 HN CYS 7 4.444 -0.157 3.473 62 HA CYS 7 HA CYS 7 5.971 1.132 1.339 63 HB2 CYS 7 HB2 CYS 7 5.574 1.614 4.191 64 HB3 CYS 7 HB1 CYS 7 7.269 1.688 3.723 65 H TYR 8 HN TYR 8 7.371 -0.182 0.359 66 HA TYR 8 HA TYR 8 8.646 -2.350 1.793 67 HB2 TYR 8 HB2 TYR 8 7.815 -2.545 -0.580 68 HB3 TYR 8 HB1 TYR 8 9.128 -1.474 -1.059 69 HD1 TYR 8 HD1 TYR 8 9.061 -4.324 1.349 70 HD2 TYR 8 HD2 TYR 8 10.630 -2.752 -2.279 71 HE1 TYR 8 HE1 TYR 8 10.565 -6.261 1.167 72 HE2 TYR 8 HE2 TYR 8 12.138 -4.686 -2.472 73 HH TYR 8 HH TYR 8 12.326 -6.961 -1.683 74 H ARG 9 HN ARG 9 10.895 -2.609 2.039 75 HA ARG 9 HA ARG 9 12.300 -0.368 2.906 76 HB2 ARG 9 HB2 ARG 9 14.315 -1.879 2.816 77 HB3 ARG 9 HB1 ARG 9 12.946 -2.511 3.720 78 HG2 ARG 9 HG2 ARG 9 12.602 -4.210 2.279 79 HG3 ARG 9 HG1 ARG 9 13.065 -3.254 0.871 80 HD2 ARG 9 HD2 ARG 9 15.407 -3.492 1.440 81 HD3 ARG 9 HD1 ARG 9 14.986 -4.353 2.919 82 HE ARG 9 HE ARG 9 13.841 -5.860 0.991 83 HH11 ARG 9 HH11 ARG 9 17.069 -4.604 1.425 84 HH12 ARG 9 HH12 ARG 9 17.827 -5.920 0.593 85 HH21 ARG 9 HH21 ARG 9 14.837 -7.591 -0.102 86 HH22 ARG 9 HH22 ARG 9 16.559 -7.616 -0.275 87 H GLY 10 HN GLY 10 12.076 -1.814 -0.260 88 HA2 GLY 10 HA2 GLY 10 14.310 -0.290 -1.312 89 HA3 GLY 10 HA1 GLY 10 13.262 -1.370 -2.218 90 H ILE 11 HN ILE 11 10.796 -0.131 -1.352 91 HA ILE 11 HA ILE 11 10.891 2.637 -2.124 92 HB ILE 11 HB ILE 11 11.051 1.578 -4.329 93 HG12 ILE 11 HG12 ILE 11 8.251 2.652 -4.053 94 HG13 ILE 11 HG11 ILE 11 9.658 3.689 -3.839 95 HG21 ILE 11 HG21 ILE 11 8.901 -0.084 -3.242 96 HG22 ILE 11 HG22 ILE 11 10.090 -0.438 -4.495 97 HG23 ILE 11 HG23 ILE 11 8.630 0.467 -4.895 98 HD11 ILE 11 HD11 ILE 11 8.376 2.906 -6.238 99 HD12 ILE 11 HD12 ILE 11 10.013 2.249 -6.245 100 HD13 ILE 11 HD13 ILE 11 9.758 3.980 -6.023 101 H CYS 12 HN CYS 12 8.780 3.666 -2.035 102 HA CYS 12 HA CYS 12 6.917 2.170 -0.313 103 HB2 CYS 12 HB2 CYS 12 7.824 5.006 -0.349 104 HB3 CYS 12 HB1 CYS 12 6.161 4.689 0.136 105 H TYR 13 HN TYR 13 4.863 1.884 -0.942 106 HA TYR 13 HA TYR 13 3.798 3.512 -3.133 107 HB2 TYR 13 HB2 TYR 13 4.273 0.578 -3.162 108 HB3 TYR 13 HB1 TYR 13 2.764 1.150 -3.867 109 HD1 TYR 13 HD2 TYR 13 3.549 3.656 -5.139 110 HD2 TYR 13 HD1 TYR 13 5.635 -0.046 -4.933 111 HE1 TYR 13 HE2 TYR 13 4.732 4.215 -7.220 112 HE2 TYR 13 HE1 TYR 13 6.825 0.503 -7.015 113 HH TYR 13 HH TYR 13 7.079 3.466 -8.261 114 H ARG 14 HN ARG 14 1.453 3.366 -3.342 115 HA ARG 14 HA ARG 14 0.024 2.226 -1.075 116 HB2 ARG 14 HB2 ARG 14 -0.236 5.153 -1.775 117 HB3 ARG 14 HB1 ARG 14 -1.075 4.302 -0.487 118 HG2 ARG 14 HG2 ARG 14 1.358 3.791 0.339 119 HG3 ARG 14 HG1 ARG 14 1.754 5.208 -0.636 120 HD2 ARG 14 HD2 ARG 14 -0.575 5.470 1.157 121 HD3 ARG 14 HD1 ARG 14 0.995 5.329 1.946 122 HE ARG 14 HE ARG 14 1.066 7.248 -0.146 123 HH11 ARG 14 HH11 ARG 14 -0.024 6.771 3.135 124 HH12 ARG 14 HH12 ARG 14 0.061 8.453 3.540 125 HH21 ARG 14 HH21 ARG 14 1.177 9.461 0.385 126 HH22 ARG 14 HH22 ARG 14 0.742 9.980 1.979 127 H ARG 15 HN ARG 15 -2.132 1.793 -1.484 128 HA ARG 15 HA ARG 15 -3.275 2.651 -4.027 129 HB2 ARG 15 HB2 ARG 15 -2.049 0.442 -4.334 130 HB3 ARG 15 HB1 ARG 15 -3.255 -0.270 -3.270 131 HG2 ARG 15 HG2 ARG 15 -3.999 -0.720 -5.442 132 HG3 ARG 15 HG1 ARG 15 -4.995 0.626 -4.885 133 HD2 ARG 15 HD2 ARG 15 -3.296 2.140 -6.030 134 HD3 ARG 15 HD1 ARG 15 -2.684 0.680 -6.806 135 HE ARG 15 HE ARG 15 -5.372 0.649 -7.294 136 HH11 ARG 15 HH11 ARG 15 -2.783 2.911 -7.893 137 HH12 ARG 15 HH12 ARG 15 -3.516 3.563 -9.320 138 HH21 ARG 15 HH21 ARG 15 -6.337 1.504 -9.171 139 HH22 ARG 15 HH22 ARG 15 -5.533 2.765 -10.046 140 H CYS 16 HN CYS 16 -5.303 3.279 -3.722 141 HA CYS 16 HA CYS 16 -6.978 1.897 -1.769 142 HB2 CYS 16 HB2 CYS 16 -6.349 4.847 -1.716 143 HB3 CYS 16 HB1 CYS 16 -7.782 4.174 -0.946 144 H ARG 17 HN ARG 17 -9.269 3.084 -1.846 145 HA ARG 17 HA ARG 17 -9.911 3.725 -4.639 146 HB2 ARG 17 HB2 ARG 17 -10.963 1.489 -2.983 147 HB3 ARG 17 HB1 ARG 17 -12.107 2.332 -4.018 148 HG2 ARG 17 HG2 ARG 17 -9.566 0.982 -4.906 149 HG3 ARG 17 HG1 ARG 17 -11.211 0.385 -5.141 150 HD2 ARG 17 HD2 ARG 17 -11.032 1.396 -7.142 151 HD3 ARG 17 HD1 ARG 17 -11.411 2.855 -6.226 152 HE ARG 17 HE ARG 17 -8.617 2.354 -6.245 153 HH11 ARG 17 HH11 ARG 17 -11.222 3.562 -8.227 154 HH12 ARG 17 HH12 ARG 17 -10.194 4.576 -9.182 155 HH21 ARG 17 HH21 ARG 17 -7.261 3.688 -7.499 156 HH22 ARG 17 HH22 ARG 17 -7.944 4.648 -8.768 157 HN1 NH2 18 HN1 NH2 18 -12.290 4.480 -4.760 158 HN2 NH2 18 HN2 NH2 18 -12.790 5.575 -3.521 Start of MODEL 12 1 H1 LYS 1 HT1 LYS 1 -14.678 -0.366 3.298 2 H2 LYS 1 HT2 LYS 1 -14.641 -2.022 3.746 3 H3 LYS 1 HT3 LYS 1 -15.499 -1.530 2.345 4 HA LYS 1 HA LYS 1 -13.351 -2.593 1.914 5 HB2 LYS 1 HB2 LYS 1 -14.486 -1.121 0.313 6 HB3 LYS 1 HB1 LYS 1 -13.743 0.285 1.065 7 HG2 LYS 1 HG2 LYS 1 -12.376 -0.024 -0.742 8 HG3 LYS 1 HG1 LYS 1 -11.513 -0.949 0.488 9 HD2 LYS 1 HD2 LYS 1 -11.541 -2.579 -1.065 10 HD3 LYS 1 HD1 LYS 1 -13.189 -2.840 -0.491 11 HE2 LYS 1 HE2 LYS 1 -13.601 -0.881 -2.304 12 HE3 LYS 1 HE1 LYS 1 -12.218 -1.698 -3.028 13 HZ1 LYS 1 HZ1 LYS 1 -14.944 -2.650 -2.637 14 HZ2 LYS 1 HZ2 LYS 1 -13.711 -3.791 -2.438 15 HZ3 LYS 1 HZ3 LYS 1 -13.861 -2.956 -3.901 16 H TRP 2 HN TRP 2 -11.197 -2.687 2.285 17 HA TRP 2 HA TRP 2 -10.095 -0.728 4.178 18 HB2 TRP 2 HB2 TRP 2 -9.694 -3.637 3.753 19 HB3 TRP 2 HB1 TRP 2 -8.276 -2.709 4.234 20 HD1 TRP 2 HD1 TRP 2 -8.669 -1.185 6.581 21 HE1 TRP 2 HE1 TRP 2 -9.904 -1.895 8.724 22 HE3 TRP 2 HE3 TRP 2 -11.474 -5.012 4.675 23 HZ2 TRP 2 HZ2 TRP 2 -11.814 -3.822 9.504 24 HZ3 TRP 2 HZ3 TRP 2 -12.980 -6.237 6.187 25 HH2 TRP 2 HH2 TRP 2 -13.145 -5.654 8.552 26 H CYS 3 HN CYS 3 -8.127 0.262 3.808 27 HA CYS 3 HA CYS 3 -7.347 0.427 1.016 28 HB2 CYS 3 HB2 CYS 3 -6.849 2.052 3.469 29 HB3 CYS 3 HB1 CYS 3 -5.689 2.166 2.148 30 H PHE 4 HN PHE 4 -5.501 -0.339 0.151 31 HA PHE 4 HA PHE 4 -3.818 -2.003 1.866 32 HB2 PHE 4 HB2 PHE 4 -4.899 -2.663 -0.458 33 HB3 PHE 4 HB1 PHE 4 -3.461 -1.875 -1.098 34 HD1 PHE 4 HD1 PHE 4 -3.932 -4.012 1.916 35 HD2 PHE 4 HD2 PHE 4 -2.075 -3.539 -1.884 36 HE1 PHE 4 HE1 PHE 4 -2.640 -6.070 2.296 37 HE2 PHE 4 HE2 PHE 4 -0.779 -5.597 -1.511 38 HZ PHE 4 HZ PHE 4 -1.061 -6.866 0.581 39 H ARG 5 HN ARG 5 -1.613 -1.747 2.056 40 HA ARG 5 HA ARG 5 -0.322 0.459 0.653 41 HB2 ARG 5 HB2 ARG 5 -1.211 1.470 2.706 42 HB3 ARG 5 HB1 ARG 5 -0.388 0.252 3.669 43 HG2 ARG 5 HG2 ARG 5 1.633 1.244 3.450 44 HG3 ARG 5 HG1 ARG 5 1.289 1.837 1.824 45 HD2 ARG 5 HD2 ARG 5 -0.262 3.507 2.842 46 HD3 ARG 5 HD1 ARG 5 0.290 2.976 4.431 47 HE ARG 5 HE ARG 5 1.699 4.661 2.577 48 HH11 ARG 5 HH11 ARG 5 2.031 2.458 5.263 49 HH12 ARG 5 HH12 ARG 5 3.554 3.107 5.769 50 HH21 ARG 5 HH21 ARG 5 3.703 5.516 3.240 51 HH22 ARG 5 HH22 ARG 5 4.503 4.844 4.622 52 H VAL 6 HN VAL 6 1.438 -0.409 -0.205 53 HA VAL 6 HA VAL 6 2.832 -2.542 1.264 54 HB VAL 6 HB VAL 6 2.047 -3.161 -0.983 55 HG11 VAL 6 HG11 VAL 6 2.723 -0.613 -1.709 56 HG12 VAL 6 HG12 VAL 6 2.349 -1.925 -2.826 57 HG13 VAL 6 HG13 VAL 6 4.027 -1.562 -2.423 58 HG21 VAL 6 HG21 VAL 6 5.049 -2.954 -0.755 59 HG22 VAL 6 HG22 VAL 6 4.175 -4.040 -1.834 60 HG23 VAL 6 HG23 VAL 6 4.038 -4.236 -0.087 61 H CYS 7 HN CYS 7 4.536 -1.860 2.374 62 HA CYS 7 HA CYS 7 6.107 0.394 1.323 63 HB2 CYS 7 HB2 CYS 7 5.004 0.166 3.780 64 HB3 CYS 7 HB1 CYS 7 6.581 -0.551 4.088 65 H TYR 8 HN TYR 8 7.992 -0.064 0.422 66 HA TYR 8 HA TYR 8 9.377 -2.536 1.233 67 HB2 TYR 8 HB2 TYR 8 8.707 -1.458 -1.390 68 HB3 TYR 8 HB1 TYR 8 10.425 -1.815 -1.238 69 HD1 TYR 8 HD1 TYR 8 10.958 -4.182 -0.178 70 HD2 TYR 8 HD2 TYR 8 7.289 -3.149 -2.068 71 HE1 TYR 8 HE1 TYR 8 10.501 -6.565 -0.578 72 HE2 TYR 8 HE2 TYR 8 6.821 -5.529 -2.473 73 HH TYR 8 HH TYR 8 7.526 -7.755 -1.392 74 H ARG 9 HN ARG 9 11.658 -2.490 1.378 75 HA ARG 9 HA ARG 9 12.751 -0.250 2.614 76 HB2 ARG 9 HB2 ARG 9 14.912 -1.368 2.394 77 HB3 ARG 9 HB1 ARG 9 13.664 -2.512 2.868 78 HG2 ARG 9 HG2 ARG 9 13.490 -3.208 0.484 79 HG3 ARG 9 HG1 ARG 9 14.876 -2.173 0.135 80 HD2 ARG 9 HD2 ARG 9 14.833 -4.501 2.053 81 HD3 ARG 9 HD1 ARG 9 15.563 -4.495 0.448 82 HE ARG 9 HE ARG 9 16.593 -2.433 2.145 83 HH11 ARG 9 HH11 ARG 9 16.860 -5.813 1.320 84 HH12 ARG 9 HH12 ARG 9 18.504 -5.941 1.849 85 HH21 ARG 9 HH21 ARG 9 18.755 -2.600 2.841 86 HH22 ARG 9 HH22 ARG 9 19.580 -4.117 2.714 87 H GLY 10 HN GLY 10 12.587 -1.107 -0.764 88 HA2 GLY 10 HA2 GLY 10 14.487 0.949 -1.545 89 HA3 GLY 10 HA1 GLY 10 13.613 -0.129 -2.622 90 H ILE 11 HN ILE 11 11.003 0.465 -1.519 91 HA ILE 11 HA ILE 11 10.570 3.295 -1.783 92 HB ILE 11 HB ILE 11 10.825 2.665 -4.146 93 HG12 ILE 11 HG12 ILE 11 7.896 3.138 -3.884 94 HG13 ILE 11 HG11 ILE 11 8.977 4.298 -3.117 95 HG21 ILE 11 HG21 ILE 11 10.058 0.315 -3.863 96 HG22 ILE 11 HG22 ILE 11 9.331 1.147 -5.239 97 HG23 ILE 11 HG23 ILE 11 8.404 0.916 -3.755 98 HD11 ILE 11 HD11 ILE 11 8.545 5.176 -5.232 99 HD12 ILE 11 HD12 ILE 11 8.731 3.610 -6.020 100 HD13 ILE 11 HD13 ILE 11 10.143 4.445 -5.374 101 H CYS 12 HN CYS 12 8.453 3.927 -1.234 102 HA CYS 12 HA CYS 12 6.760 1.762 -0.170 103 HB2 CYS 12 HB2 CYS 12 7.964 3.234 1.540 104 HB3 CYS 12 HB1 CYS 12 6.905 4.535 1.005 105 H TYR 13 HN TYR 13 4.769 1.671 -0.975 106 HA TYR 13 HA TYR 13 3.564 4.118 -2.066 107 HB2 TYR 13 HB2 TYR 13 4.063 1.531 -3.455 108 HB3 TYR 13 HB1 TYR 13 2.545 2.357 -3.795 109 HD1 TYR 13 HD2 TYR 13 3.223 5.150 -3.859 110 HD2 TYR 13 HD1 TYR 13 5.490 1.828 -5.246 111 HE1 TYR 13 HE2 TYR 13 4.377 6.614 -5.462 112 HE2 TYR 13 HE1 TYR 13 6.651 3.284 -6.852 113 HH TYR 13 HH TYR 13 6.353 5.387 -7.981 114 H ARG 14 HN ARG 14 1.152 3.605 -2.635 115 HA ARG 14 HA ARG 14 -0.128 1.646 -0.966 116 HB2 ARG 14 HB2 ARG 14 -1.496 3.515 0.201 117 HB3 ARG 14 HB1 ARG 14 0.097 3.111 0.826 118 HG2 ARG 14 HG2 ARG 14 0.083 5.427 0.828 119 HG3 ARG 14 HG1 ARG 14 0.942 5.028 -0.660 120 HD2 ARG 14 HD2 ARG 14 -0.653 6.799 -1.078 121 HD3 ARG 14 HD1 ARG 14 -1.150 5.332 -1.921 122 HE ARG 14 HE ARG 14 -3.060 5.335 -0.681 123 HH11 ARG 14 HH11 ARG 14 -0.678 7.277 0.974 124 HH12 ARG 14 HH12 ARG 14 -1.778 7.803 2.204 125 HH21 ARG 14 HH21 ARG 14 -4.508 6.027 0.936 126 HH22 ARG 14 HH22 ARG 14 -3.952 7.092 2.183 127 H ARG 15 HN ARG 15 -2.518 1.751 -1.161 128 HA ARG 15 HA ARG 15 -3.506 3.299 -3.426 129 HB2 ARG 15 HB2 ARG 15 -4.419 1.346 -4.558 130 HB3 ARG 15 HB1 ARG 15 -2.673 1.203 -4.409 131 HG2 ARG 15 HG2 ARG 15 -3.473 -0.073 -2.163 132 HG3 ARG 15 HG1 ARG 15 -4.812 -0.441 -3.252 133 HD2 ARG 15 HD2 ARG 15 -2.063 -0.740 -4.320 134 HD3 ARG 15 HD1 ARG 15 -2.601 -1.927 -3.132 135 HE ARG 15 HE ARG 15 -3.475 -1.682 -5.850 136 HH11 ARG 15 HH11 ARG 15 -4.393 -2.766 -2.663 137 HH12 ARG 15 HH12 ARG 15 -5.546 -3.917 -3.250 138 HH21 ARG 15 HH21 ARG 15 -4.992 -3.194 -6.624 139 HH22 ARG 15 HH22 ARG 15 -5.886 -4.160 -5.499 140 H CYS 16 HN CYS 16 -5.778 3.491 -3.501 141 HA CYS 16 HA CYS 16 -7.313 2.297 -1.327 142 HB2 CYS 16 HB2 CYS 16 -6.789 5.231 -1.660 143 HB3 CYS 16 HB1 CYS 16 -8.319 4.688 -0.979 144 H ARG 17 HN ARG 17 -7.260 1.971 -4.214 145 HA ARG 17 HA ARG 17 -10.089 2.314 -4.697 146 HB2 ARG 17 HB2 ARG 17 -9.780 3.470 -6.855 147 HB3 ARG 17 HB1 ARG 17 -9.261 4.452 -5.491 148 HG2 ARG 17 HG2 ARG 17 -7.003 3.007 -6.351 149 HG3 ARG 17 HG1 ARG 17 -7.787 3.645 -7.797 150 HD2 ARG 17 HD2 ARG 17 -7.905 5.797 -6.157 151 HD3 ARG 17 HD1 ARG 17 -6.406 5.049 -5.611 152 HE ARG 17 HE ARG 17 -5.424 5.640 -7.595 153 HH11 ARG 17 HH11 ARG 17 -8.883 5.992 -7.890 154 HH12 ARG 17 HH12 ARG 17 -8.797 6.784 -9.427 155 HH21 ARG 17 HH21 ARG 17 -5.308 6.683 -9.617 156 HH22 ARG 17 HH22 ARG 17 -6.768 7.177 -10.409 157 HN1 NH2 18 HN1 NH2 18 -10.077 0.046 -4.732 158 HN2 NH2 18 HN2 NH2 18 -9.428 -0.848 -6.059 Start of MODEL 13 1 H1 LYS 1 HT1 LYS 1 -13.843 3.453 -1.597 2 H2 LYS 1 HT2 LYS 1 -14.110 2.499 -2.998 3 H3 LYS 1 HT3 LYS 1 -12.702 3.471 -2.875 4 HA LYS 1 HA LYS 1 -13.390 1.141 -1.214 5 HB2 LYS 1 HB2 LYS 1 -11.431 0.147 -2.362 6 HB3 LYS 1 HB1 LYS 1 -12.738 0.539 -3.472 7 HG2 LYS 1 HG2 LYS 1 -10.691 2.626 -3.098 8 HG3 LYS 1 HG1 LYS 1 -10.169 1.155 -3.920 9 HD2 LYS 1 HD2 LYS 1 -11.796 1.417 -5.620 10 HD3 LYS 1 HD1 LYS 1 -12.648 2.667 -4.710 11 HE2 LYS 1 HE2 LYS 1 -10.553 4.061 -4.905 12 HE3 LYS 1 HE1 LYS 1 -9.956 2.858 -6.046 13 HZ1 LYS 1 HZ1 LYS 1 -12.614 3.917 -6.566 14 HZ2 LYS 1 HZ2 LYS 1 -11.366 3.546 -7.646 15 HZ3 LYS 1 HZ3 LYS 1 -11.331 4.999 -6.781 16 H TRP 2 HN TRP 2 -11.667 0.500 0.227 17 HA TRP 2 HA TRP 2 -10.248 2.827 1.304 18 HB2 TRP 2 HB2 TRP 2 -11.234 0.256 2.466 19 HB3 TRP 2 HB1 TRP 2 -9.863 1.056 3.229 20 HD1 TRP 2 HD1 TRP 2 -12.636 3.195 1.730 21 HE1 TRP 2 HE1 TRP 2 -13.907 4.366 3.638 22 HE3 TRP 2 HE3 TRP 2 -10.521 0.787 5.714 23 HZ2 TRP 2 HZ2 TRP 2 -14.000 4.280 6.458 24 HZ3 TRP 2 HZ3 TRP 2 -11.258 1.390 7.982 25 HH2 TRP 2 HH2 TRP 2 -12.961 3.101 8.346 26 H CYS 3 HN CYS 3 -8.043 2.671 1.942 27 HA CYS 3 HA CYS 3 -6.540 0.559 0.540 28 HB2 CYS 3 HB2 CYS 3 -5.534 3.371 0.965 29 HB3 CYS 3 HB1 CYS 3 -4.863 2.127 -0.085 30 H PHE 4 HN PHE 4 -4.514 -0.053 1.478 31 HA PHE 4 HA PHE 4 -4.467 0.355 4.389 32 HB2 PHE 4 HB2 PHE 4 -4.436 -1.988 2.906 33 HB3 PHE 4 HB1 PHE 4 -2.750 -1.773 3.368 34 HD1 PHE 4 HD2 PHE 4 -5.985 -1.119 5.114 35 HD2 PHE 4 HD1 PHE 4 -2.237 -3.134 5.138 36 HE1 PHE 4 HE2 PHE 4 -6.489 -2.023 7.346 37 HE2 PHE 4 HE1 PHE 4 -2.734 -4.042 7.370 38 HZ PHE 4 HZ PHE 4 -4.863 -3.486 8.477 39 H ARG 5 HN ARG 5 -1.932 -0.425 4.999 40 HA ARG 5 HA ARG 5 -0.248 1.559 3.613 41 HB2 ARG 5 HB2 ARG 5 -0.303 0.855 6.551 42 HB3 ARG 5 HB1 ARG 5 0.910 1.884 5.801 43 HG2 ARG 5 HG2 ARG 5 -1.045 3.334 5.035 44 HG3 ARG 5 HG1 ARG 5 -2.013 2.420 6.193 45 HD2 ARG 5 HD2 ARG 5 0.084 3.054 7.748 46 HD3 ARG 5 HD1 ARG 5 0.100 4.433 6.649 47 HE ARG 5 HE ARG 5 -1.779 5.215 7.679 48 HH11 ARG 5 HH11 ARG 5 -1.441 1.824 8.427 49 HH12 ARG 5 HH12 ARG 5 -2.756 1.814 9.554 50 HH21 ARG 5 HH21 ARG 5 -3.508 5.204 9.161 51 HH22 ARG 5 HH22 ARG 5 -3.930 3.733 9.971 52 H VAL 6 HN VAL 6 1.409 0.676 2.587 53 HA VAL 6 HA VAL 6 2.811 -1.590 3.795 54 HB VAL 6 HB VAL 6 2.008 -1.591 0.884 55 HG11 VAL 6 HG11 VAL 6 3.603 -3.410 2.631 56 HG12 VAL 6 HG12 VAL 6 3.920 -2.868 0.983 57 HG13 VAL 6 HG13 VAL 6 2.681 -4.084 1.287 58 HG21 VAL 6 HG21 VAL 6 0.818 -3.077 3.222 59 HG22 VAL 6 HG22 VAL 6 0.510 -3.474 1.531 60 HG23 VAL 6 HG23 VAL 6 0.013 -1.909 2.174 61 H CYS 7 HN CYS 7 4.950 -1.946 2.886 62 HA CYS 7 HA CYS 7 6.057 0.494 1.657 63 HB2 CYS 7 HB2 CYS 7 6.997 -1.179 3.929 64 HB3 CYS 7 HB1 CYS 7 8.227 -0.528 2.850 65 H TYR 8 HN TYR 8 6.992 0.248 -0.258 66 HA TYR 8 HA TYR 8 7.541 -2.469 -1.210 67 HB2 TYR 8 HB2 TYR 8 6.050 -1.045 -2.578 68 HB3 TYR 8 HB1 TYR 8 7.357 0.121 -2.767 69 HD1 TYR 8 HD2 TYR 8 7.186 -3.605 -3.057 70 HD2 TYR 8 HD1 TYR 8 8.141 0.091 -4.934 71 HE1 TYR 8 HE2 TYR 8 7.976 -4.824 -5.042 72 HE2 TYR 8 HE1 TYR 8 8.932 -1.117 -6.925 73 HH TYR 8 HH TYR 8 8.202 -3.909 -7.795 74 H ARG 9 HN ARG 9 9.511 -3.014 -2.193 75 HA ARG 9 HA ARG 9 11.829 -2.225 -0.967 76 HB2 ARG 9 HB2 ARG 9 11.558 -3.242 -3.801 77 HB3 ARG 9 HB1 ARG 9 13.036 -3.254 -2.848 78 HG2 ARG 9 HG2 ARG 9 12.038 -4.796 -1.267 79 HG3 ARG 9 HG1 ARG 9 10.511 -4.742 -2.152 80 HD2 ARG 9 HD2 ARG 9 11.916 -5.516 -4.172 81 HD3 ARG 9 HD1 ARG 9 13.127 -5.959 -2.969 82 HE ARG 9 HE ARG 9 11.821 -7.737 -2.356 83 HH11 ARG 9 HH11 ARG 9 9.909 -5.540 -4.278 84 HH12 ARG 9 HH12 ARG 9 8.562 -6.621 -4.400 85 HH21 ARG 9 HH21 ARG 9 10.050 -9.160 -2.515 86 HH22 ARG 9 HH22 ARG 9 8.641 -8.676 -3.398 87 H GLY 10 HN GLY 10 10.186 -0.672 -3.617 88 HA2 GLY 10 HA2 GLY 10 12.457 1.053 -4.206 89 HA3 GLY 10 HA1 GLY 10 10.900 1.062 -5.023 90 H ILE 11 HN ILE 11 9.194 1.366 -2.845 91 HA ILE 11 HA ILE 11 10.025 3.614 -1.253 92 HB ILE 11 HB ILE 11 8.142 5.080 -2.137 93 HG12 ILE 11 HG12 ILE 11 7.740 4.676 -4.639 94 HG13 ILE 11 HG11 ILE 11 8.342 3.045 -4.353 95 HG21 ILE 11 HG21 ILE 11 10.740 5.139 -2.617 96 HG22 ILE 11 HG22 ILE 11 9.626 6.247 -3.416 97 HG23 ILE 11 HG23 ILE 11 10.198 4.811 -4.262 98 HD11 ILE 11 HD11 ILE 11 5.743 3.828 -4.163 99 HD12 ILE 11 HD12 ILE 11 6.266 3.879 -2.479 100 HD13 ILE 11 HD13 ILE 11 6.431 2.389 -3.411 101 H CYS 12 HN CYS 12 8.055 4.526 -0.031 102 HA CYS 12 HA CYS 12 6.331 2.258 0.709 103 HB2 CYS 12 HB2 CYS 12 7.346 4.596 2.328 104 HB3 CYS 12 HB1 CYS 12 6.076 3.517 2.895 105 H TYR 13 HN TYR 13 4.219 2.418 0.334 106 HA TYR 13 HA TYR 13 2.905 5.009 0.371 107 HB2 TYR 13 HB2 TYR 13 1.926 4.785 -1.833 108 HB3 TYR 13 HB1 TYR 13 3.679 4.713 -1.973 109 HD1 TYR 13 HD2 TYR 13 4.571 2.138 -1.685 110 HD2 TYR 13 HD1 TYR 13 0.778 3.336 -3.195 111 HE1 TYR 13 HE2 TYR 13 4.388 0.007 -2.899 112 HE2 TYR 13 HE1 TYR 13 0.584 1.208 -4.412 113 HH TYR 13 HH TYR 13 3.189 -0.891 -4.875 114 H ARG 14 HN ARG 14 0.453 4.400 -0.547 115 HA ARG 14 HA ARG 14 -0.502 2.538 1.467 116 HB2 ARG 14 HB2 ARG 14 -1.983 4.373 -0.425 117 HB3 ARG 14 HB1 ARG 14 -2.750 3.373 0.801 118 HG2 ARG 14 HG2 ARG 14 -2.616 5.247 2.028 119 HG3 ARG 14 HG1 ARG 14 -0.966 4.692 2.323 120 HD2 ARG 14 HD2 ARG 14 -1.347 6.267 -0.132 121 HD3 ARG 14 HD1 ARG 14 -1.612 7.146 1.372 122 HE ARG 14 HE ARG 14 0.786 5.707 1.578 123 HH11 ARG 14 HH11 ARG 14 -0.551 8.426 -0.154 124 HH12 ARG 14 HH12 ARG 14 0.975 9.224 -0.331 125 HH21 ARG 14 HH21 ARG 14 2.795 6.755 1.346 126 HH22 ARG 14 HH22 ARG 14 2.875 8.275 0.520 127 H ARG 15 HN ARG 15 -1.712 0.699 1.065 128 HA ARG 15 HA ARG 15 -1.387 -0.412 -1.627 129 HB2 ARG 15 HB2 ARG 15 -0.475 -1.719 0.244 130 HB3 ARG 15 HB1 ARG 15 -2.072 -1.786 0.978 131 HG2 ARG 15 HG2 ARG 15 -2.905 -3.060 -0.922 132 HG3 ARG 15 HG1 ARG 15 -1.315 -2.977 -1.682 133 HD2 ARG 15 HD2 ARG 15 -0.440 -4.558 -0.330 134 HD3 ARG 15 HD1 ARG 15 -1.356 -4.011 1.074 135 HE ARG 15 HE ARG 15 -3.054 -5.249 -0.833 136 HH11 ARG 15 HH11 ARG 15 -0.691 -5.960 1.634 137 HH12 ARG 15 HH12 ARG 15 -1.336 -7.531 1.975 138 HH21 ARG 15 HH21 ARG 15 -3.902 -7.315 -0.388 139 HH22 ARG 15 HH22 ARG 15 -3.157 -8.301 0.827 140 H CYS 16 HN CYS 16 -3.066 -0.226 -2.944 141 HA CYS 16 HA CYS 16 -5.755 -0.718 -1.872 142 HB2 CYS 16 HB2 CYS 16 -4.871 1.803 -2.619 143 HB3 CYS 16 HB1 CYS 16 -5.744 1.238 -4.040 144 H ARG 17 HN ARG 17 -5.711 -2.791 -2.766 145 HA ARG 17 HA ARG 17 -5.542 -2.937 -5.697 146 HB2 ARG 17 HB2 ARG 17 -5.306 -5.403 -5.325 147 HB3 ARG 17 HB1 ARG 17 -3.996 -4.440 -4.653 148 HG2 ARG 17 HG2 ARG 17 -4.535 -4.943 -2.510 149 HG3 ARG 17 HG1 ARG 17 -6.261 -5.071 -2.856 150 HD2 ARG 17 HD2 ARG 17 -5.889 -7.280 -2.633 151 HD3 ARG 17 HD1 ARG 17 -5.311 -7.153 -4.293 152 HE ARG 17 HE ARG 17 -3.107 -6.628 -2.790 153 HH11 ARG 17 HH11 ARG 17 -5.408 -9.248 -2.888 154 HH12 ARG 17 HH12 ARG 17 -4.263 -10.439 -2.370 155 HH21 ARG 17 HH21 ARG 17 -1.599 -8.192 -2.108 156 HH22 ARG 17 HH22 ARG 17 -2.100 -9.839 -1.927 157 HN1 NH2 18 HN1 NH2 18 -7.597 -3.586 -2.949 158 HN2 NH2 18 HN2 NH2 18 -9.007 -4.015 -3.850 Start of MODEL 14 1 H1 LYS 1 HT1 LYS 1 -14.260 -2.106 -1.495 2 H2 LYS 1 HT2 LYS 1 -13.348 -3.258 -0.609 3 H3 LYS 1 HT3 LYS 1 -12.556 -2.171 -1.675 4 HA LYS 1 HA LYS 1 -12.962 -0.362 -0.334 5 HB2 LYS 1 HB2 LYS 1 -15.298 -0.922 0.155 6 HB3 LYS 1 HB1 LYS 1 -14.778 -2.212 1.230 7 HG2 LYS 1 HG2 LYS 1 -13.804 -0.614 2.748 8 HG3 LYS 1 HG1 LYS 1 -14.175 0.709 1.642 9 HD2 LYS 1 HD2 LYS 1 -16.351 0.773 2.244 10 HD3 LYS 1 HD1 LYS 1 -16.463 -0.981 2.406 11 HE2 LYS 1 HE2 LYS 1 -16.768 0.091 4.564 12 HE3 LYS 1 HE1 LYS 1 -15.274 -0.846 4.548 13 HZ1 LYS 1 HZ1 LYS 1 -14.349 1.515 3.794 14 HZ2 LYS 1 HZ2 LYS 1 -14.461 1.053 5.417 15 HZ3 LYS 1 HZ3 LYS 1 -15.659 2.032 4.734 16 H TRP 2 HN TRP 2 -10.704 -1.019 -0.216 17 HA TRP 2 HA TRP 2 -9.941 -1.627 2.492 18 HB2 TRP 2 HB2 TRP 2 -9.676 -3.631 0.321 19 HB3 TRP 2 HB1 TRP 2 -8.277 -3.426 1.371 20 HD1 TRP 2 HD1 TRP 2 -11.180 -5.525 1.118 21 HE1 TRP 2 HE1 TRP 2 -11.850 -6.532 3.389 22 HE3 TRP 2 HE3 TRP 2 -8.471 -2.469 4.194 23 HZ2 TRP 2 HZ2 TRP 2 -11.304 -6.090 6.123 24 HZ3 TRP 2 HZ3 TRP 2 -8.601 -2.827 6.624 25 HH2 TRP 2 HH2 TRP 2 -9.988 -4.601 7.567 26 H CYS 3 HN CYS 3 -8.125 -0.565 3.013 27 HA CYS 3 HA CYS 3 -6.703 0.819 0.867 28 HB2 CYS 3 HB2 CYS 3 -7.628 1.717 3.279 29 HB3 CYS 3 HB1 CYS 3 -5.937 1.402 3.648 30 H PHE 4 HN PHE 4 -5.059 -0.310 0.045 31 HA PHE 4 HA PHE 4 -3.470 -2.045 1.769 32 HB2 PHE 4 HB2 PHE 4 -3.949 -1.815 -1.144 33 HB3 PHE 4 HB1 PHE 4 -2.337 -2.335 -0.667 34 HD1 PHE 4 HD2 PHE 4 -5.851 -3.052 0.382 35 HD2 PHE 4 HD1 PHE 4 -2.024 -4.598 -0.654 36 HE1 PHE 4 HE2 PHE 4 -6.692 -5.341 0.708 37 HE2 PHE 4 HE1 PHE 4 -2.857 -6.890 -0.331 38 HZ PHE 4 HZ PHE 4 -5.194 -7.263 0.352 39 H ARG 5 HN ARG 5 -2.070 -0.846 2.941 40 HA ARG 5 HA ARG 5 -0.364 1.070 1.497 41 HB2 ARG 5 HB2 ARG 5 0.058 2.133 3.650 42 HB3 ARG 5 HB1 ARG 5 -1.670 2.047 3.338 43 HG2 ARG 5 HG2 ARG 5 -1.732 -0.008 4.773 44 HG3 ARG 5 HG1 ARG 5 -0.057 0.337 5.211 45 HD2 ARG 5 HD2 ARG 5 -1.091 2.727 5.728 46 HD3 ARG 5 HD1 ARG 5 -2.553 1.767 5.946 47 HE ARG 5 HE ARG 5 -0.351 1.929 7.726 48 HH11 ARG 5 HH11 ARG 5 -2.729 -0.301 6.482 49 HH12 ARG 5 HH12 ARG 5 -2.706 -1.307 7.891 50 HH21 ARG 5 HH21 ARG 5 -0.321 0.609 9.581 51 HH22 ARG 5 HH22 ARG 5 -1.340 -0.790 9.651 52 H VAL 6 HN VAL 6 1.619 0.391 1.059 53 HA VAL 6 HA VAL 6 3.095 -1.154 3.040 54 HB VAL 6 HB VAL 6 2.048 -2.868 1.629 55 HG11 VAL 6 HG11 VAL 6 2.389 -3.041 -0.696 56 HG12 VAL 6 HG12 VAL 6 3.631 -1.787 -0.687 57 HG13 VAL 6 HG13 VAL 6 1.944 -1.359 -0.407 58 HG21 VAL 6 HG21 VAL 6 4.941 -2.813 0.862 59 HG22 VAL 6 HG22 VAL 6 3.944 -4.179 1.362 60 HG23 VAL 6 HG23 VAL 6 4.462 -2.982 2.550 61 H CYS 7 HN CYS 7 5.159 -0.520 3.157 62 HA CYS 7 HA CYS 7 6.482 0.626 0.831 63 HB2 CYS 7 HB2 CYS 7 5.896 2.141 3.363 64 HB3 CYS 7 HB1 CYS 7 7.284 2.550 2.362 65 H TYR 8 HN TYR 8 8.413 -0.282 0.688 66 HA TYR 8 HA TYR 8 9.847 -0.951 3.171 67 HB2 TYR 8 HB2 TYR 8 9.385 -2.639 0.730 68 HB3 TYR 8 HB1 TYR 8 10.815 -2.891 1.725 69 HD1 TYR 8 HD1 TYR 8 7.133 -2.429 2.226 70 HD2 TYR 8 HD2 TYR 8 10.661 -4.543 3.318 71 HE1 TYR 8 HE1 TYR 8 5.813 -3.829 3.757 72 HE2 TYR 8 HE2 TYR 8 9.351 -5.950 4.851 73 HH TYR 8 HH TYR 8 7.251 -5.880 6.074 74 H ARG 9 HN ARG 9 12.243 -1.500 2.573 75 HA ARG 9 HA ARG 9 13.471 0.834 1.700 76 HB2 ARG 9 HB2 ARG 9 14.289 -1.669 2.720 77 HB3 ARG 9 HB1 ARG 9 15.209 -1.411 1.244 78 HG2 ARG 9 HG2 ARG 9 16.441 0.224 2.149 79 HG3 ARG 9 HG1 ARG 9 15.068 0.923 3.009 80 HD2 ARG 9 HD2 ARG 9 16.120 0.141 4.836 81 HD3 ARG 9 HD1 ARG 9 15.388 -1.393 4.369 82 HE ARG 9 HE ARG 9 17.744 -1.354 3.014 83 HH11 ARG 9 HH11 ARG 9 16.869 -0.976 6.371 84 HH12 ARG 9 HH12 ARG 9 18.357 -1.636 6.962 85 HH21 ARG 9 HH21 ARG 9 19.702 -2.223 3.790 86 HH22 ARG 9 HH22 ARG 9 19.966 -2.344 5.498 87 H GLY 10 HN GLY 10 12.330 -1.902 -0.116 88 HA2 GLY 10 HA2 GLY 10 13.842 -1.329 -2.488 89 HA3 GLY 10 HA1 GLY 10 12.495 -2.449 -2.355 90 H ILE 11 HN ILE 11 10.497 -0.731 -1.463 91 HA ILE 11 HA ILE 11 10.342 1.532 -3.253 92 HB ILE 11 HB ILE 11 8.319 0.787 -4.414 93 HG12 ILE 11 HG12 ILE 11 7.620 -0.866 -2.661 94 HG13 ILE 11 HG11 ILE 11 7.528 -1.481 -4.306 95 HG21 ILE 11 HG21 ILE 11 10.563 0.485 -5.417 96 HG22 ILE 11 HG22 ILE 11 9.374 -0.681 -5.998 97 HG23 ILE 11 HG23 ILE 11 10.577 -1.169 -4.804 98 HD11 ILE 11 HD11 ILE 11 9.020 -2.468 -2.055 99 HD12 ILE 11 HD12 ILE 11 10.075 -2.168 -3.436 100 HD13 ILE 11 HD13 ILE 11 8.681 -3.234 -3.607 101 H CYS 12 HN CYS 12 8.028 2.494 -3.126 102 HA CYS 12 HA CYS 12 6.631 1.943 -0.652 103 HB2 CYS 12 HB2 CYS 12 8.413 3.410 0.138 104 HB3 CYS 12 HB1 CYS 12 8.017 4.595 -1.101 105 H TYR 13 HN TYR 13 4.539 2.096 -1.080 106 HA TYR 13 HA TYR 13 3.447 4.304 -2.557 107 HB2 TYR 13 HB2 TYR 13 2.370 2.936 -4.305 108 HB3 TYR 13 HB1 TYR 13 4.127 2.887 -4.422 109 HD1 TYR 13 HD2 TYR 13 5.338 0.856 -3.510 110 HD2 TYR 13 HD1 TYR 13 1.121 0.958 -4.067 111 HE1 TYR 13 HE2 TYR 13 5.277 -1.602 -3.454 112 HE2 TYR 13 HE1 TYR 13 1.048 -1.499 -4.012 113 HH TYR 13 HH TYR 13 3.189 -3.417 -4.593 114 H ARG 14 HN ARG 14 1.121 4.366 -2.491 115 HA ARG 14 HA ARG 14 -0.156 2.415 -0.723 116 HB2 ARG 14 HB2 ARG 14 -1.261 4.329 0.502 117 HB3 ARG 14 HB1 ARG 14 0.451 4.104 0.833 118 HG2 ARG 14 HG2 ARG 14 1.055 5.978 -0.450 119 HG3 ARG 14 HG1 ARG 14 -0.536 6.069 -1.207 120 HD2 ARG 14 HD2 ARG 14 -0.210 6.375 1.756 121 HD3 ARG 14 HD1 ARG 14 0.040 7.741 0.671 122 HE ARG 14 HE ARG 14 -2.416 6.572 0.042 123 HH11 ARG 14 HH11 ARG 14 -0.925 8.312 2.673 124 HH12 ARG 14 HH12 ARG 14 -2.415 9.004 3.224 125 HH21 ARG 14 HH21 ARG 14 -4.376 7.479 0.766 126 HH22 ARG 14 HH22 ARG 14 -4.373 8.530 2.142 127 H ARG 15 HN ARG 15 -2.033 1.772 -1.540 128 HA ARG 15 HA ARG 15 -3.517 3.615 -3.291 129 HB2 ARG 15 HB2 ARG 15 -4.132 1.728 -4.722 130 HB3 ARG 15 HB1 ARG 15 -2.387 1.932 -4.665 131 HG2 ARG 15 HG2 ARG 15 -2.239 0.104 -3.034 132 HG3 ARG 15 HG1 ARG 15 -3.987 -0.114 -3.140 133 HD2 ARG 15 HD2 ARG 15 -3.313 -0.217 -5.755 134 HD3 ARG 15 HD1 ARG 15 -1.857 -0.890 -5.022 135 HE ARG 15 HE ARG 15 -4.430 -2.132 -5.205 136 HH11 ARG 15 HH11 ARG 15 -1.493 -1.976 -3.328 137 HH12 ARG 15 HH12 ARG 15 -1.675 -3.571 -2.678 138 HH21 ARG 15 HH21 ARG 15 -4.672 -4.229 -4.352 139 HH22 ARG 15 HH22 ARG 15 -3.480 -4.851 -3.261 140 H CYS 16 HN CYS 16 -5.540 3.954 -2.663 141 HA CYS 16 HA CYS 16 -6.738 2.072 -0.746 142 HB2 CYS 16 HB2 CYS 16 -6.367 4.764 -0.473 143 HB3 CYS 16 HB1 CYS 16 -8.015 4.704 -1.088 144 H ARG 17 HN ARG 17 -8.371 0.855 -1.415 145 HA ARG 17 HA ARG 17 -9.777 1.625 -3.878 146 HB2 ARG 17 HB2 ARG 17 -8.511 -0.685 -3.415 147 HB3 ARG 17 HB1 ARG 17 -10.077 -1.103 -2.733 148 HG2 ARG 17 HG2 ARG 17 -10.536 -1.740 -4.832 149 HG3 ARG 17 HG1 ARG 17 -10.847 -0.022 -5.081 150 HD2 ARG 17 HD2 ARG 17 -9.368 -0.235 -6.759 151 HD3 ARG 17 HD1 ARG 17 -8.168 -0.122 -5.474 152 HE ARG 17 HE ARG 17 -8.749 -2.779 -5.616 153 HH11 ARG 17 HH11 ARG 17 -7.670 -0.387 -7.915 154 HH12 ARG 17 HH12 ARG 17 -6.798 -1.528 -8.882 155 HH21 ARG 17 HH21 ARG 17 -7.603 -4.282 -6.887 156 HH22 ARG 17 HH22 ARG 17 -6.760 -3.740 -8.299 157 HN1 NH2 18 HN1 NH2 18 -12.088 1.108 -3.993 158 HN2 NH2 18 HN2 NH2 18 -13.057 1.274 -2.573 Start of MODEL 15 1 H1 LYS 1 HT1 LYS 1 -11.047 -4.036 5.822 2 H2 LYS 1 HT2 LYS 1 -10.360 -5.543 5.374 3 H3 LYS 1 HT3 LYS 1 -11.651 -4.880 4.458 4 HA LYS 1 HA LYS 1 -8.968 -3.707 4.758 5 HB2 LYS 1 HB2 LYS 1 -9.545 -5.933 3.374 6 HB3 LYS 1 HB1 LYS 1 -10.031 -4.739 2.180 7 HG2 LYS 1 HG2 LYS 1 -7.820 -3.754 2.217 8 HG3 LYS 1 HG1 LYS 1 -7.322 -4.874 3.487 9 HD2 LYS 1 HD2 LYS 1 -7.715 -6.758 1.960 10 HD3 LYS 1 HD1 LYS 1 -8.179 -5.622 0.690 11 HE2 LYS 1 HE2 LYS 1 -5.827 -4.574 1.228 12 HE3 LYS 1 HE1 LYS 1 -5.493 -6.189 1.851 13 HZ1 LYS 1 HZ1 LYS 1 -6.577 -6.792 -0.494 14 HZ2 LYS 1 HZ2 LYS 1 -4.917 -6.549 -0.282 15 HZ3 LYS 1 HZ3 LYS 1 -5.883 -5.300 -0.888 16 H TRP 2 HN TRP 2 -8.611 -1.884 3.393 17 HA TRP 2 HA TRP 2 -10.978 -0.633 2.218 18 HB2 TRP 2 HB2 TRP 2 -10.828 0.218 4.533 19 HB3 TRP 2 HB1 TRP 2 -9.188 0.770 4.214 20 HD1 TRP 2 HD1 TRP 2 -12.166 1.268 1.812 21 HE1 TRP 2 HE1 TRP 2 -12.537 3.796 1.506 22 HE3 TRP 2 HE3 TRP 2 -8.756 3.006 5.202 23 HZ2 TRP 2 HZ2 TRP 2 -11.519 6.208 2.561 24 HZ3 TRP 2 HZ3 TRP 2 -8.517 5.437 5.493 25 HH2 TRP 2 HH2 TRP 2 -9.870 7.004 4.198 26 H CYS 3 HN CYS 3 -7.638 0.349 2.995 27 HA CYS 3 HA CYS 3 -7.275 1.007 0.149 28 HB2 CYS 3 HB2 CYS 3 -7.093 2.940 1.644 29 HB3 CYS 3 HB1 CYS 3 -5.845 2.116 2.574 30 H PHE 4 HN PHE 4 -5.188 0.606 -0.801 31 HA PHE 4 HA PHE 4 -4.034 -1.882 0.174 32 HB2 PHE 4 HB2 PHE 4 -4.696 -1.490 -2.250 33 HB3 PHE 4 HB1 PHE 4 -3.310 -0.411 -2.360 34 HD1 PHE 4 HD1 PHE 4 -3.848 -3.771 -0.824 35 HD2 PHE 4 HD2 PHE 4 -1.611 -1.384 -3.547 36 HE1 PHE 4 HE1 PHE 4 -2.394 -5.695 -1.311 37 HE2 PHE 4 HE2 PHE 4 -0.153 -3.304 -4.039 38 HZ PHE 4 HZ PHE 4 -0.545 -5.463 -2.920 39 H ARG 5 HN ARG 5 -2.916 -1.039 1.998 40 HA ARG 5 HA ARG 5 -0.755 0.850 1.501 41 HB2 ARG 5 HB2 ARG 5 -1.464 -0.489 4.110 42 HB3 ARG 5 HB1 ARG 5 -0.495 0.959 3.879 43 HG2 ARG 5 HG2 ARG 5 -2.288 2.289 3.791 44 HG3 ARG 5 HG1 ARG 5 -3.192 1.163 2.776 45 HD2 ARG 5 HD2 ARG 5 -2.857 1.070 5.769 46 HD3 ARG 5 HD1 ARG 5 -4.339 1.385 4.868 47 HE ARG 5 HE ARG 5 -3.610 -1.069 4.006 48 HH11 ARG 5 HH11 ARG 5 -4.041 0.303 7.185 49 HH12 ARG 5 HH12 ARG 5 -4.516 -1.198 7.905 50 HH21 ARG 5 HH21 ARG 5 -4.235 -3.044 4.951 51 HH22 ARG 5 HH22 ARG 5 -4.625 -3.100 6.637 52 H VAL 6 HN VAL 6 1.029 0.006 0.636 53 HA VAL 6 HA VAL 6 2.313 -2.227 1.997 54 HB VAL 6 HB VAL 6 2.874 -3.263 -0.258 55 HG11 VAL 6 HG11 VAL 6 0.612 -4.413 -0.391 56 HG12 VAL 6 HG12 VAL 6 0.106 -3.338 0.911 57 HG13 VAL 6 HG13 VAL 6 1.438 -4.465 1.167 58 HG21 VAL 6 HG21 VAL 6 0.412 -1.796 -1.180 59 HG22 VAL 6 HG22 VAL 6 1.491 -2.816 -2.131 60 HG23 VAL 6 HG23 VAL 6 2.049 -1.252 -1.541 61 H CYS 7 HN CYS 7 4.406 -1.816 2.270 62 HA CYS 7 HA CYS 7 5.763 -0.044 0.355 63 HB2 CYS 7 HB2 CYS 7 5.249 1.299 2.309 64 HB3 CYS 7 HB1 CYS 7 5.942 0.080 3.371 65 H TYR 8 HN TYR 8 7.901 -0.500 -0.070 66 HA TYR 8 HA TYR 8 8.899 -3.035 1.048 67 HB2 TYR 8 HB2 TYR 8 8.451 -2.350 -1.612 68 HB3 TYR 8 HB1 TYR 8 10.192 -2.182 -1.417 69 HD1 TYR 8 HD1 TYR 8 7.366 -4.525 -1.316 70 HD2 TYR 8 HD2 TYR 8 11.589 -4.110 -1.013 71 HE1 TYR 8 HE1 TYR 8 7.615 -6.962 -1.530 72 HE2 TYR 8 HE2 TYR 8 11.850 -6.546 -1.227 73 HH TYR 8 HH TYR 8 10.252 -8.474 -2.375 74 H ARG 9 HN ARG 9 11.259 -3.230 1.210 75 HA ARG 9 HA ARG 9 12.434 -1.319 2.781 76 HB2 ARG 9 HB2 ARG 9 14.642 -2.359 2.034 77 HB3 ARG 9 HB1 ARG 9 13.448 -3.440 2.740 78 HG2 ARG 9 HG2 ARG 9 13.163 -3.246 -0.135 79 HG3 ARG 9 HG1 ARG 9 14.776 -3.782 0.341 80 HD2 ARG 9 HD2 ARG 9 12.132 -5.023 1.078 81 HD3 ARG 9 HD1 ARG 9 13.403 -5.720 0.074 82 HE ARG 9 HE ARG 9 13.260 -5.736 2.929 83 HH11 ARG 9 HH11 ARG 9 15.460 -5.738 0.219 84 HH12 ARG 9 HH12 ARG 9 16.740 -6.503 1.100 85 HH21 ARG 9 HH21 ARG 9 14.942 -6.741 4.088 86 HH22 ARG 9 HH22 ARG 9 16.447 -7.073 3.295 87 H GLY 10 HN GLY 10 12.230 -1.386 -0.696 88 HA2 GLY 10 HA2 GLY 10 14.247 0.628 -1.106 89 HA3 GLY 10 HA1 GLY 10 13.142 -0.006 -2.317 90 H ILE 11 HN ILE 11 10.692 0.586 -1.352 91 HA ILE 11 HA ILE 11 10.539 3.308 -0.433 92 HB ILE 11 HB ILE 11 9.213 4.039 -2.482 93 HG12 ILE 11 HG12 ILE 11 10.831 2.188 -4.131 94 HG13 ILE 11 HG11 ILE 11 9.467 1.465 -3.283 95 HG21 ILE 11 HG21 ILE 11 11.584 4.707 -1.817 96 HG22 ILE 11 HG22 ILE 11 11.109 4.968 -3.496 97 HG23 ILE 11 HG23 ILE 11 12.121 3.588 -3.070 98 HD11 ILE 11 HD11 ILE 11 8.743 2.094 -5.458 99 HD12 ILE 11 HD12 ILE 11 9.397 3.721 -5.266 100 HD13 ILE 11 HD13 ILE 11 8.011 3.208 -4.304 101 H CYS 12 HN CYS 12 8.103 4.071 -0.824 102 HA CYS 12 HA CYS 12 6.405 1.794 -0.038 103 HB2 CYS 12 HB2 CYS 12 6.120 4.697 0.761 104 HB3 CYS 12 HB1 CYS 12 5.078 3.378 1.279 105 H TYR 13 HN TYR 13 4.147 1.910 -0.641 106 HA TYR 13 HA TYR 13 3.315 3.810 -2.634 107 HB2 TYR 13 HB2 TYR 13 2.829 1.998 -4.337 108 HB3 TYR 13 HB1 TYR 13 4.527 2.417 -4.135 109 HD1 TYR 13 HD2 TYR 13 5.857 0.926 -2.437 110 HD2 TYR 13 HD1 TYR 13 2.208 -0.233 -4.291 111 HE1 TYR 13 HE2 TYR 13 6.393 -1.435 -2.003 112 HE2 TYR 13 HE1 TYR 13 2.733 -2.597 -3.862 113 HH TYR 13 HH TYR 13 4.110 -3.930 -2.337 114 H ARG 14 HN ARG 14 1.210 4.153 -2.374 115 HA ARG 14 HA ARG 14 -0.424 2.001 -1.197 116 HB2 ARG 14 HB2 ARG 14 -1.812 3.915 -0.240 117 HB3 ARG 14 HB1 ARG 14 -0.243 3.627 0.499 118 HG2 ARG 14 HG2 ARG 14 0.707 5.516 -0.525 119 HG3 ARG 14 HG1 ARG 14 -0.637 5.676 -1.657 120 HD2 ARG 14 HD2 ARG 14 -0.989 7.356 -0.057 121 HD3 ARG 14 HD1 ARG 14 -2.103 6.064 0.385 122 HE ARG 14 HE ARG 14 0.127 5.549 1.858 123 HH11 ARG 14 HH11 ARG 14 -1.956 8.322 1.476 124 HH12 ARG 14 HH12 ARG 14 -1.690 8.900 3.087 125 HH21 ARG 14 HH21 ARG 14 0.478 6.307 3.977 126 HH22 ARG 14 HH22 ARG 14 -0.308 7.756 4.506 127 H ARG 15 HN ARG 15 -2.790 2.262 -1.651 128 HA ARG 15 HA ARG 15 -3.546 3.780 -3.974 129 HB2 ARG 15 HB2 ARG 15 -2.423 1.866 -5.027 130 HB3 ARG 15 HB1 ARG 15 -3.466 0.761 -4.142 131 HG2 ARG 15 HG2 ARG 15 -5.320 2.287 -5.362 132 HG3 ARG 15 HG1 ARG 15 -4.011 2.368 -6.543 133 HD2 ARG 15 HD2 ARG 15 -5.096 0.481 -7.257 134 HD3 ARG 15 HD1 ARG 15 -3.925 -0.226 -6.145 135 HE ARG 15 HE ARG 15 -6.438 0.428 -4.912 136 HH11 ARG 15 HH11 ARG 15 -4.673 -1.996 -6.700 137 HH12 ARG 15 HH12 ARG 15 -5.651 -3.307 -6.130 138 HH21 ARG 15 HH21 ARG 15 -7.723 -1.295 -4.161 139 HH22 ARG 15 HH22 ARG 15 -7.383 -2.909 -4.690 140 H CYS 16 HN CYS 16 -5.121 4.622 -2.598 141 HA CYS 16 HA CYS 16 -7.073 2.783 -1.445 142 HB2 CYS 16 HB2 CYS 16 -7.119 5.791 -1.246 143 HB3 CYS 16 HB1 CYS 16 -7.876 4.618 -0.174 144 H ARG 17 HN ARG 17 -7.922 2.083 -3.499 145 HA ARG 17 HA ARG 17 -10.121 3.751 -4.364 146 HB2 ARG 17 HB2 ARG 17 -7.858 4.103 -5.773 147 HB3 ARG 17 HB1 ARG 17 -8.509 2.709 -6.625 148 HG2 ARG 17 HG2 ARG 17 -10.475 3.878 -7.227 149 HG3 ARG 17 HG1 ARG 17 -10.103 5.207 -6.125 150 HD2 ARG 17 HD2 ARG 17 -8.587 6.135 -7.540 151 HD3 ARG 17 HD1 ARG 17 -8.090 4.579 -8.203 152 HE ARG 17 HE ARG 17 -10.751 5.301 -8.963 153 HH11 ARG 17 HH11 ARG 17 -7.376 5.776 -9.712 154 HH12 ARG 17 HH12 ARG 17 -7.671 6.175 -11.371 155 HH21 ARG 17 HH21 ARG 17 -11.142 5.826 -11.144 156 HH22 ARG 17 HH22 ARG 17 -9.809 6.205 -12.184 157 HN1 NH2 18 HN1 NH2 18 -8.357 0.944 -5.668 158 HN2 NH2 18 HN2 NH2 18 -9.703 -0.140 -5.620 Start of MODEL 16 1 H1 LYS 1 HT1 LYS 1 -13.648 -4.341 2.834 2 H2 LYS 1 HT2 LYS 1 -14.480 -2.844 2.945 3 H3 LYS 1 HT3 LYS 1 -13.090 -3.128 3.909 4 HA LYS 1 HA LYS 1 -13.054 -3.128 0.973 5 HB2 LYS 1 HB2 LYS 1 -13.740 -0.964 2.429 6 HB3 LYS 1 HB1 LYS 1 -11.989 -0.834 2.523 7 HG2 LYS 1 HG2 LYS 1 -11.771 -0.310 0.336 8 HG3 LYS 1 HG1 LYS 1 -13.131 -1.321 -0.156 9 HD2 LYS 1 HD2 LYS 1 -14.705 0.324 0.606 10 HD3 LYS 1 HD1 LYS 1 -13.415 1.294 1.318 11 HE2 LYS 1 HE2 LYS 1 -14.045 2.307 -0.754 12 HE3 LYS 1 HE1 LYS 1 -12.458 1.571 -0.967 13 HZ1 LYS 1 HZ1 LYS 1 -13.816 -0.427 -1.829 14 HZ2 LYS 1 HZ2 LYS 1 -13.585 0.905 -2.846 15 HZ3 LYS 1 HZ3 LYS 1 -15.058 0.703 -2.041 16 H TRP 2 HN TRP 2 -10.808 -2.590 0.245 17 HA TRP 2 HA TRP 2 -8.730 -3.386 2.143 18 HB2 TRP 2 HB2 TRP 2 -7.752 -4.916 0.408 19 HB3 TRP 2 HB1 TRP 2 -9.276 -5.473 1.091 20 HD1 TRP 2 HD1 TRP 2 -11.464 -4.307 -0.599 21 HE1 TRP 2 HE1 TRP 2 -11.661 -4.713 -3.132 22 HE3 TRP 2 HE3 TRP 2 -6.616 -5.588 -1.597 23 HZ2 TRP 2 HZ2 TRP 2 -9.984 -5.476 -5.271 24 HZ3 TRP 2 HZ3 TRP 2 -5.996 -6.142 -3.912 25 HH2 TRP 2 HH2 TRP 2 -7.646 -6.088 -5.710 26 H CYS 3 HN CYS 3 -7.320 -1.773 2.117 27 HA CYS 3 HA CYS 3 -6.701 -0.486 -0.462 28 HB2 CYS 3 HB2 CYS 3 -6.462 0.730 2.297 29 HB3 CYS 3 HB1 CYS 3 -6.181 1.546 0.763 30 H PHE 4 HN PHE 4 -4.608 -0.318 -1.094 31 HA PHE 4 HA PHE 4 -2.676 -1.941 0.303 32 HB2 PHE 4 HB2 PHE 4 -2.175 -0.243 -2.142 33 HB3 PHE 4 HB1 PHE 4 -1.286 -1.667 -1.614 34 HD1 PHE 4 HD1 PHE 4 -3.028 -3.764 -1.234 35 HD2 PHE 4 HD2 PHE 4 -3.437 -0.570 -4.015 36 HE1 PHE 4 HE1 PHE 4 -4.457 -5.184 -2.647 37 HE2 PHE 4 HE2 PHE 4 -4.868 -1.982 -5.434 38 HZ PHE 4 HZ PHE 4 -5.380 -4.292 -4.750 39 H ARG 5 HN ARG 5 -1.936 -1.010 2.136 40 HA ARG 5 HA ARG 5 -0.618 1.607 1.853 41 HB2 ARG 5 HB2 ARG 5 -2.848 1.374 3.280 42 HB3 ARG 5 HB1 ARG 5 -1.721 0.800 4.502 43 HG2 ARG 5 HG2 ARG 5 -1.390 2.924 5.042 44 HG3 ARG 5 HG1 ARG 5 -0.528 3.096 3.512 45 HD2 ARG 5 HD2 ARG 5 -3.041 3.375 2.632 46 HD3 ARG 5 HD1 ARG 5 -3.247 3.976 4.277 47 HE ARG 5 HE ARG 5 -1.986 5.324 2.129 48 HH11 ARG 5 HH11 ARG 5 -1.746 4.825 5.575 49 HH12 ARG 5 HH12 ARG 5 -0.962 6.340 5.866 50 HH21 ARG 5 HH21 ARG 5 -0.953 7.317 2.511 51 HH22 ARG 5 HH22 ARG 5 -0.512 7.756 4.127 52 H VAL 6 HN VAL 6 1.341 0.465 1.451 53 HA VAL 6 HA VAL 6 2.779 -0.159 3.861 54 HB VAL 6 HB VAL 6 1.727 -2.332 3.418 55 HG11 VAL 6 HG11 VAL 6 1.781 -1.806 0.841 56 HG12 VAL 6 HG12 VAL 6 1.822 -3.467 1.433 57 HG13 VAL 6 HG13 VAL 6 3.313 -2.675 0.923 58 HG21 VAL 6 HG21 VAL 6 3.866 -3.674 3.215 59 HG22 VAL 6 HG22 VAL 6 3.829 -2.457 4.491 60 HG23 VAL 6 HG23 VAL 6 4.699 -2.134 2.991 61 H CYS 7 HN CYS 7 4.946 0.171 3.636 62 HA CYS 7 HA CYS 7 6.063 0.415 0.943 63 HB2 CYS 7 HB2 CYS 7 6.095 2.585 3.041 64 HB3 CYS 7 HB1 CYS 7 7.192 2.564 1.665 65 H TYR 8 HN TYR 8 8.333 0.207 0.839 66 HA TYR 8 HA TYR 8 9.784 -0.379 3.289 67 HB2 TYR 8 HB2 TYR 8 8.842 -2.436 1.430 68 HB3 TYR 8 HB1 TYR 8 10.578 -2.503 1.715 69 HD1 TYR 8 HD1 TYR 8 7.307 -2.419 3.484 70 HD2 TYR 8 HD2 TYR 8 11.417 -3.502 3.654 71 HE1 TYR 8 HE1 TYR 8 6.905 -3.586 5.612 72 HE2 TYR 8 HE2 TYR 8 11.027 -4.673 5.781 73 HH TYR 8 HH TYR 8 9.468 -4.715 7.602 74 H ARG 9 HN ARG 9 12.136 -0.952 2.723 75 HA ARG 9 HA ARG 9 13.290 1.168 1.351 76 HB2 ARG 9 HB2 ARG 9 15.392 0.018 1.589 77 HB3 ARG 9 HB1 ARG 9 14.437 -0.254 3.039 78 HG2 ARG 9 HG2 ARG 9 14.404 -2.252 0.817 79 HG3 ARG 9 HG1 ARG 9 15.730 -2.222 1.979 80 HD2 ARG 9 HD2 ARG 9 13.803 -2.202 3.739 81 HD3 ARG 9 HD1 ARG 9 12.840 -2.843 2.409 82 HE ARG 9 HE ARG 9 14.773 -4.251 3.944 83 HH11 ARG 9 HH11 ARG 9 13.436 -3.995 0.730 84 HH12 ARG 9 HH12 ARG 9 13.812 -5.632 0.308 85 HH21 ARG 9 HH21 ARG 9 15.267 -6.405 3.390 86 HH22 ARG 9 HH22 ARG 9 14.851 -7.000 1.818 87 H GLY 10 HN GLY 10 12.091 -1.855 0.149 88 HA2 GLY 10 HA2 GLY 10 13.527 -1.725 -2.349 89 HA3 GLY 10 HA1 GLY 10 12.256 -2.863 -1.933 90 H ILE 11 HN ILE 11 10.204 -1.074 -1.289 91 HA ILE 11 HA ILE 11 9.840 0.791 -3.448 92 HB ILE 11 HB ILE 11 9.358 -1.321 -4.605 93 HG12 ILE 11 HG12 ILE 11 6.789 0.194 -4.115 94 HG13 ILE 11 HG11 ILE 11 8.110 0.825 -5.096 95 HG21 ILE 11 HG21 ILE 11 7.167 -1.659 -2.561 96 HG22 ILE 11 HG22 ILE 11 8.637 -2.627 -2.669 97 HG23 ILE 11 HG23 ILE 11 7.445 -2.689 -3.966 98 HD11 ILE 11 HD11 ILE 11 6.348 -0.180 -6.452 99 HD12 ILE 11 HD12 ILE 11 6.601 -1.722 -5.635 100 HD13 ILE 11 HD13 ILE 11 7.881 -1.032 -6.634 101 H CYS 12 HN CYS 12 7.804 1.952 -3.301 102 HA CYS 12 HA CYS 12 6.380 1.620 -0.757 103 HB2 CYS 12 HB2 CYS 12 8.050 3.350 -0.363 104 HB3 CYS 12 HB1 CYS 12 7.524 4.221 -1.799 105 H TYR 13 HN TYR 13 4.256 1.565 -1.070 106 HA TYR 13 HA TYR 13 3.051 3.203 -3.165 107 HB2 TYR 13 HB2 TYR 13 1.625 1.161 -3.803 108 HB3 TYR 13 HB1 TYR 13 3.276 1.224 -4.410 109 HD1 TYR 13 HD2 TYR 13 1.016 -0.402 -2.007 110 HD2 TYR 13 HD1 TYR 13 4.926 -0.366 -3.682 111 HE1 TYR 13 HE2 TYR 13 1.455 -2.608 -1.014 112 HE2 TYR 13 HE1 TYR 13 5.376 -2.573 -2.694 113 HH TYR 13 HH TYR 13 4.563 -3.960 -0.839 114 H ARG 14 HN ARG 14 1.206 4.116 -2.513 115 HA ARG 14 HA ARG 14 -0.282 2.888 -0.299 116 HB2 ARG 14 HB2 ARG 14 -0.606 5.145 0.694 117 HB3 ARG 14 HB1 ARG 14 1.064 4.596 0.737 118 HG2 ARG 14 HG2 ARG 14 0.885 5.979 -1.650 119 HG3 ARG 14 HG1 ARG 14 -0.094 6.928 -0.531 120 HD2 ARG 14 HD2 ARG 14 2.488 5.980 0.522 121 HD3 ARG 14 HD1 ARG 14 2.588 7.163 -0.782 122 HE ARG 14 HE ARG 14 0.730 8.064 1.115 123 HH11 ARG 14 HH11 ARG 14 4.164 7.532 0.789 124 HH12 ARG 14 HH12 ARG 14 4.591 8.771 1.921 125 HH21 ARG 14 HH21 ARG 14 1.290 9.695 2.604 126 HH22 ARG 14 HH22 ARG 14 2.959 9.999 2.953 127 H ARG 15 HN ARG 15 -2.209 2.422 -1.128 128 HA ARG 15 HA ARG 15 -3.682 4.533 -2.516 129 HB2 ARG 15 HB2 ARG 15 -2.974 1.853 -3.625 130 HB3 ARG 15 HB1 ARG 15 -4.544 2.536 -4.021 131 HG2 ARG 15 HG2 ARG 15 -2.935 4.649 -4.533 132 HG3 ARG 15 HG1 ARG 15 -1.863 3.304 -4.933 133 HD2 ARG 15 HD2 ARG 15 -2.881 3.430 -6.939 134 HD3 ARG 15 HD1 ARG 15 -4.134 2.486 -6.135 135 HE ARG 15 HE ARG 15 -4.741 5.139 -5.666 136 HH11 ARG 15 HH11 ARG 15 -4.391 3.057 -8.445 137 HH12 ARG 15 HH12 ARG 15 -5.535 3.935 -9.402 138 HH21 ARG 15 HH21 ARG 15 -6.246 6.295 -6.924 139 HH22 ARG 15 HH22 ARG 15 -6.588 5.774 -8.540 140 H CYS 16 HN CYS 16 -5.906 4.452 -2.251 141 HA CYS 16 HA CYS 16 -7.129 2.211 -0.891 142 HB2 CYS 16 HB2 CYS 16 -6.147 3.569 0.951 143 HB3 CYS 16 HB1 CYS 16 -7.118 4.937 0.420 144 H ARG 17 HN ARG 17 -7.611 3.117 -3.420 145 HA ARG 17 HA ARG 17 -10.186 4.527 -3.181 146 HB2 ARG 17 HB2 ARG 17 -8.407 4.337 -5.617 147 HB3 ARG 17 HB1 ARG 17 -9.890 5.272 -5.476 148 HG2 ARG 17 HG2 ARG 17 -7.414 5.751 -3.834 149 HG3 ARG 17 HG1 ARG 17 -7.831 6.631 -5.305 150 HD2 ARG 17 HD2 ARG 17 -9.748 6.472 -3.007 151 HD3 ARG 17 HD1 ARG 17 -8.447 7.661 -3.017 152 HE ARG 17 HE ARG 17 -10.842 7.703 -4.596 153 HH11 ARG 17 HH11 ARG 17 -7.527 8.779 -4.419 154 HH12 ARG 17 HH12 ARG 17 -7.781 10.138 -5.460 155 HH21 ARG 17 HH21 ARG 17 -11.179 9.490 -5.967 156 HH22 ARG 17 HH22 ARG 17 -9.855 10.543 -6.339 157 HN1 NH2 18 HN1 NH2 18 -8.497 1.966 -4.960 158 HN2 NH2 18 HN2 NH2 18 -9.914 1.052 -5.340 Start of MODEL 17 1 H1 LYS 1 HT1 LYS 1 -13.594 -0.965 4.666 2 H2 LYS 1 HT2 LYS 1 -14.080 0.609 4.184 3 H3 LYS 1 HT3 LYS 1 -12.553 0.371 4.932 4 HA LYS 1 HA LYS 1 -13.359 -0.796 2.355 5 HB2 LYS 1 HB2 LYS 1 -11.924 0.953 1.373 6 HB3 LYS 1 HB1 LYS 1 -13.301 1.638 2.224 7 HG2 LYS 1 HG2 LYS 1 -10.817 1.332 3.787 8 HG3 LYS 1 HG1 LYS 1 -10.802 2.540 2.501 9 HD2 LYS 1 HD2 LYS 1 -13.023 2.402 4.518 10 HD3 LYS 1 HD1 LYS 1 -11.535 3.297 4.834 11 HE2 LYS 1 HE2 LYS 1 -13.188 3.743 2.363 12 HE3 LYS 1 HE1 LYS 1 -13.498 4.604 3.869 13 HZ1 LYS 1 HZ1 LYS 1 -10.811 4.590 2.643 14 HZ2 LYS 1 HZ2 LYS 1 -11.458 5.685 3.758 15 HZ3 LYS 1 HZ3 LYS 1 -11.989 5.701 2.152 16 H TRP 2 HN TRP 2 -11.113 -0.993 1.109 17 HA TRP 2 HA TRP 2 -9.189 -2.265 2.944 18 HB2 TRP 2 HB2 TRP 2 -9.882 -3.272 0.179 19 HB3 TRP 2 HB1 TRP 2 -8.837 -4.050 1.363 20 HD1 TRP 2 HD1 TRP 2 -10.862 -3.678 3.875 21 HE1 TRP 2 HE1 TRP 2 -12.931 -5.204 3.999 22 HE3 TRP 2 HE3 TRP 2 -11.157 -5.053 -1.041 23 HZ2 TRP 2 HZ2 TRP 2 -14.484 -6.780 2.246 24 HZ3 TRP 2 HZ3 TRP 2 -12.964 -6.572 -1.735 25 HH2 TRP 2 HH2 TRP 2 -14.592 -7.417 -0.124 26 H CYS 3 HN CYS 3 -7.366 -1.139 2.911 27 HA CYS 3 HA CYS 3 -6.552 0.182 0.415 28 HB2 CYS 3 HB2 CYS 3 -5.666 0.681 3.265 29 HB3 CYS 3 HB1 CYS 3 -5.071 1.551 1.856 30 H PHE 4 HN PHE 4 -5.034 -0.785 -0.742 31 HA PHE 4 HA PHE 4 -3.367 -2.838 0.459 32 HB2 PHE 4 HB2 PHE 4 -3.454 -1.913 -2.418 33 HB3 PHE 4 HB1 PHE 4 -2.714 -3.389 -1.809 34 HD1 PHE 4 HD1 PHE 4 -4.253 -5.101 -0.692 35 HD2 PHE 4 HD2 PHE 4 -5.666 -1.906 -3.123 36 HE1 PHE 4 HE1 PHE 4 -6.369 -6.307 -1.042 37 HE2 PHE 4 HE2 PHE 4 -7.783 -3.106 -3.477 38 HZ PHE 4 HZ PHE 4 -8.138 -5.310 -2.436 39 H ARG 5 HN ARG 5 -2.492 -0.818 1.731 40 HA ARG 5 HA ARG 5 -0.495 0.711 0.316 41 HB2 ARG 5 HB2 ARG 5 -1.930 1.395 2.396 42 HB3 ARG 5 HB1 ARG 5 -0.668 0.572 3.304 43 HG2 ARG 5 HG2 ARG 5 0.755 2.188 1.595 44 HG3 ARG 5 HG1 ARG 5 -0.647 3.175 2.009 45 HD2 ARG 5 HD2 ARG 5 -0.071 2.326 4.446 46 HD3 ARG 5 HD1 ARG 5 1.535 2.138 3.744 47 HE ARG 5 HE ARG 5 0.334 4.707 3.254 48 HH11 ARG 5 HH11 ARG 5 2.264 2.816 5.463 49 HH12 ARG 5 HH12 ARG 5 3.016 4.198 6.185 50 HH21 ARG 5 HH21 ARG 5 1.322 6.526 4.204 51 HH22 ARG 5 HH22 ARG 5 2.480 6.305 5.472 52 H VAL 6 HN VAL 6 1.385 -0.162 -0.236 53 HA VAL 6 HA VAL 6 2.662 -2.041 1.641 54 HB VAL 6 HB VAL 6 1.936 -3.188 -0.405 55 HG11 VAL 6 HG11 VAL 6 2.616 -2.608 -2.557 56 HG12 VAL 6 HG12 VAL 6 3.908 -1.562 -1.969 57 HG13 VAL 6 HG13 VAL 6 2.225 -1.057 -1.813 58 HG21 VAL 6 HG21 VAL 6 4.525 -3.660 -1.142 59 HG22 VAL 6 HG22 VAL 6 3.703 -4.413 0.225 60 HG23 VAL 6 HG23 VAL 6 4.718 -2.993 0.479 61 H CYS 7 HN CYS 7 4.283 -1.018 2.616 62 HA CYS 7 HA CYS 7 6.038 0.691 0.976 63 HB2 CYS 7 HB2 CYS 7 4.616 1.888 2.713 64 HB3 CYS 7 HB1 CYS 7 5.568 1.053 3.936 65 H TYR 8 HN TYR 8 8.044 -0.033 0.796 66 HA TYR 8 HA TYR 8 9.190 -1.609 2.996 67 HB2 TYR 8 HB2 TYR 8 10.320 -3.035 1.245 68 HB3 TYR 8 HB1 TYR 8 8.581 -3.263 1.388 69 HD1 TYR 8 HD2 TYR 8 7.165 -1.686 -0.241 70 HD2 TYR 8 HD1 TYR 8 11.203 -2.862 -0.875 71 HE1 TYR 8 HE2 TYR 8 6.907 -1.251 -2.647 72 HE2 TYR 8 HE1 TYR 8 10.957 -2.430 -3.284 73 HH TYR 8 HH TYR 8 7.914 -1.875 -4.750 74 H ARG 9 HN ARG 9 11.573 -1.721 2.915 75 HA ARG 9 HA ARG 9 12.783 0.733 2.884 76 HB2 ARG 9 HB2 ARG 9 14.923 -0.437 2.873 77 HB3 ARG 9 HB1 ARG 9 13.771 -1.263 3.913 78 HG2 ARG 9 HG2 ARG 9 14.616 -3.060 2.825 79 HG3 ARG 9 HG1 ARG 9 13.329 -2.642 1.691 80 HD2 ARG 9 HD2 ARG 9 15.353 -1.078 0.787 81 HD3 ARG 9 HD1 ARG 9 16.249 -2.470 1.394 82 HE ARG 9 HE ARG 9 14.637 -2.365 -0.952 83 HH11 ARG 9 HH11 ARG 9 15.687 -4.480 1.618 84 HH12 ARG 9 HH12 ARG 9 15.491 -5.922 0.678 85 HH21 ARG 9 HH21 ARG 9 14.380 -4.260 -2.188 86 HH22 ARG 9 HH22 ARG 9 14.749 -5.798 -1.482 87 H GLY 10 HN GLY 10 12.191 -1.380 0.179 88 HA2 GLY 10 HA2 GLY 10 14.021 -0.095 -1.612 89 HA3 GLY 10 HA1 GLY 10 12.745 -1.218 -2.056 90 H ILE 11 HN ILE 11 10.467 -0.028 -1.338 91 HA ILE 11 HA ILE 11 10.444 2.740 -2.197 92 HB ILE 11 HB ILE 11 8.873 0.717 -3.791 93 HG12 ILE 11 HG12 ILE 11 11.440 2.154 -4.502 94 HG13 ILE 11 HG11 ILE 11 11.240 0.420 -4.279 95 HG21 ILE 11 HG21 ILE 11 8.609 2.696 -5.325 96 HG22 ILE 11 HG22 ILE 11 9.288 3.686 -4.034 97 HG23 ILE 11 HG23 ILE 11 7.775 2.818 -3.775 98 HD11 ILE 11 HD11 ILE 11 10.950 1.947 -6.641 99 HD12 ILE 11 HD12 ILE 11 9.377 1.260 -6.236 100 HD13 ILE 11 HD13 ILE 11 10.778 0.205 -6.425 101 H CYS 12 HN CYS 12 8.319 3.729 -1.991 102 HA CYS 12 HA CYS 12 6.611 2.279 -0.077 103 HB2 CYS 12 HB2 CYS 12 7.939 4.472 0.565 104 HB3 CYS 12 HB1 CYS 12 6.590 5.263 -0.243 105 H TYR 13 HN TYR 13 4.894 1.534 -1.155 106 HA TYR 13 HA TYR 13 3.610 3.297 -3.132 107 HB2 TYR 13 HB2 TYR 13 3.974 0.358 -2.952 108 HB3 TYR 13 HB1 TYR 13 2.438 0.921 -3.604 109 HD1 TYR 13 HD2 TYR 13 2.572 2.660 -5.527 110 HD2 TYR 13 HD1 TYR 13 5.824 0.184 -4.348 111 HE1 TYR 13 HE2 TYR 13 3.625 3.010 -7.721 112 HE2 TYR 13 HE1 TYR 13 6.887 0.527 -6.540 113 HH TYR 13 HH TYR 13 5.620 1.299 -9.097 114 H ARG 14 HN ARG 14 1.260 3.265 -3.231 115 HA ARG 14 HA ARG 14 -0.174 2.309 -0.902 116 HB2 ARG 14 HB2 ARG 14 -0.306 5.251 -1.541 117 HB3 ARG 14 HB1 ARG 14 -0.962 4.415 -0.140 118 HG2 ARG 14 HG2 ARG 14 1.299 3.965 0.658 119 HG3 ARG 14 HG1 ARG 14 1.962 4.797 -0.752 120 HD2 ARG 14 HD2 ARG 14 0.299 6.698 0.174 121 HD3 ARG 14 HD1 ARG 14 0.706 5.890 1.688 122 HE ARG 14 HE ARG 14 3.118 6.266 0.530 123 HH11 ARG 14 HH11 ARG 14 0.442 8.405 1.202 124 HH12 ARG 14 HH12 ARG 14 1.447 9.801 1.401 125 HH21 ARG 14 HH21 ARG 14 4.440 8.102 0.792 126 HH22 ARG 14 HH22 ARG 14 3.716 9.631 1.168 127 H ARG 15 HN ARG 15 -1.789 1.266 -1.872 128 HA ARG 15 HA ARG 15 -3.305 2.695 -3.954 129 HB2 ARG 15 HB2 ARG 15 -1.779 0.469 -4.437 130 HB3 ARG 15 HB1 ARG 15 -3.361 -0.236 -4.137 131 HG2 ARG 15 HG2 ARG 15 -3.633 0.113 -6.337 132 HG3 ARG 15 HG1 ARG 15 -4.051 1.746 -5.816 133 HD2 ARG 15 HD2 ARG 15 -2.496 2.160 -7.471 134 HD3 ARG 15 HD1 ARG 15 -1.495 2.178 -6.019 135 HE ARG 15 HE ARG 15 -0.431 0.290 -6.765 136 HH11 ARG 15 HH11 ARG 15 -3.337 0.773 -8.636 137 HH12 ARG 15 HH12 ARG 15 -2.953 -0.466 -9.784 138 HH21 ARG 15 HH21 ARG 15 0.075 -1.340 -8.273 139 HH22 ARG 15 HH22 ARG 15 -1.017 -1.666 -9.578 140 H CYS 16 HN CYS 16 -5.201 3.202 -3.081 141 HA CYS 16 HA CYS 16 -6.801 1.094 -1.865 142 HB2 CYS 16 HB2 CYS 16 -5.673 2.139 0.045 143 HB3 CYS 16 HB1 CYS 16 -6.248 3.721 -0.469 144 H ARG 17 HN ARG 17 -8.417 1.118 -3.316 145 HA ARG 17 HA ARG 17 -9.929 3.614 -3.597 146 HB2 ARG 17 HB2 ARG 17 -8.322 2.811 -5.612 147 HB3 ARG 17 HB1 ARG 17 -9.779 1.916 -6.019 148 HG2 ARG 17 HG2 ARG 17 -10.935 4.240 -5.665 149 HG3 ARG 17 HG1 ARG 17 -9.308 4.853 -5.970 150 HD2 ARG 17 HD2 ARG 17 -9.250 3.969 -8.127 151 HD3 ARG 17 HD1 ARG 17 -10.567 2.844 -7.801 152 HE ARG 17 HE ARG 17 -10.809 5.489 -8.778 153 HH11 ARG 17 HH11 ARG 17 -12.354 3.210 -6.632 154 HH12 ARG 17 HH12 ARG 17 -13.927 3.909 -6.821 155 HH21 ARG 17 HH21 ARG 17 -12.877 6.410 -9.025 156 HH22 ARG 17 HH22 ARG 17 -14.225 5.725 -8.178 157 HN1 NH2 18 HN1 NH2 18 -11.774 3.093 -2.603 158 HN2 NH2 18 HN2 NH2 18 -12.711 1.671 -2.897 Start of MODEL 18 1 H1 LYS 1 HT1 LYS 1 -13.935 -1.263 0.777 2 H2 LYS 1 HT2 LYS 1 -13.266 0.291 0.490 3 H3 LYS 1 HT3 LYS 1 -14.765 0.139 1.312 4 HA LYS 1 HA LYS 1 -12.753 0.625 2.681 5 HB2 LYS 1 HB2 LYS 1 -13.601 -0.791 4.473 6 HB3 LYS 1 HB1 LYS 1 -14.938 -0.142 3.532 7 HG2 LYS 1 HG2 LYS 1 -14.578 -2.462 2.242 8 HG3 LYS 1 HG1 LYS 1 -14.014 -2.924 3.849 9 HD2 LYS 1 HD2 LYS 1 -16.076 -2.727 4.777 10 HD3 LYS 1 HD1 LYS 1 -16.538 -1.388 3.723 11 HE2 LYS 1 HE2 LYS 1 -16.252 -4.205 2.715 12 HE3 LYS 1 HE1 LYS 1 -17.760 -3.601 3.400 13 HZ1 LYS 1 HZ1 LYS 1 -16.376 -2.723 0.942 14 HZ2 LYS 1 HZ2 LYS 1 -17.519 -1.736 1.703 15 HZ3 LYS 1 HZ3 LYS 1 -17.971 -3.259 1.123 16 H TRP 2 HN TRP 2 -11.653 -0.875 0.430 17 HA TRP 2 HA TRP 2 -10.052 -2.885 1.871 18 HB2 TRP 2 HB2 TRP 2 -10.957 -2.688 -0.980 19 HB3 TRP 2 HB1 TRP 2 -9.489 -3.577 -0.592 20 HD1 TRP 2 HD1 TRP 2 -12.442 -3.708 1.817 21 HE1 TRP 2 HE1 TRP 2 -13.423 -6.087 1.799 22 HE3 TRP 2 HE3 TRP 2 -9.775 -5.656 -2.084 23 HZ2 TRP 2 HZ2 TRP 2 -13.109 -8.474 0.325 24 HZ3 TRP 2 HZ3 TRP 2 -10.173 -7.996 -2.735 25 HH2 TRP 2 HH2 TRP 2 -11.806 -9.374 -1.554 26 H CYS 3 HN CYS 3 -8.622 -1.291 2.705 27 HA CYS 3 HA CYS 3 -6.975 0.115 0.727 28 HB2 CYS 3 HB2 CYS 3 -7.911 1.496 2.518 29 HB3 CYS 3 HB1 CYS 3 -7.158 0.462 3.728 30 H PHE 4 HN PHE 4 -5.043 -0.652 0.205 31 HA PHE 4 HA PHE 4 -3.681 -2.449 2.102 32 HB2 PHE 4 HB2 PHE 4 -3.463 -2.631 -0.904 33 HB3 PHE 4 HB1 PHE 4 -2.883 -3.788 0.290 34 HD1 PHE 4 HD1 PHE 4 -4.493 -5.187 1.537 35 HD2 PHE 4 HD2 PHE 4 -5.710 -2.654 -1.659 36 HE1 PHE 4 HE1 PHE 4 -6.609 -6.430 1.364 37 HE2 PHE 4 HE2 PHE 4 -7.830 -3.892 -1.837 38 HZ PHE 4 HZ PHE 4 -8.281 -5.783 -0.325 39 H ARG 5 HN ARG 5 -1.824 -1.660 2.815 40 HA ARG 5 HA ARG 5 -0.422 0.346 1.181 41 HB2 ARG 5 HB2 ARG 5 0.668 1.000 3.346 42 HB3 ARG 5 HB1 ARG 5 -1.067 1.280 3.282 43 HG2 ARG 5 HG2 ARG 5 -1.521 -0.534 4.700 44 HG3 ARG 5 HG1 ARG 5 0.100 -1.200 4.501 45 HD2 ARG 5 HD2 ARG 5 -0.404 1.486 5.752 46 HD3 ARG 5 HD1 ARG 5 -0.389 -0.006 6.691 47 HE ARG 5 HE ARG 5 1.960 -0.092 5.354 48 HH11 ARG 5 HH11 ARG 5 0.447 2.321 7.369 49 HH12 ARG 5 HH12 ARG 5 1.948 2.966 7.940 50 HH21 ARG 5 HH21 ARG 5 3.937 0.755 6.103 51 HH22 ARG 5 HH22 ARG 5 3.930 2.078 7.222 52 H VAL 6 HN VAL 6 1.705 0.097 0.666 53 HA VAL 6 HA VAL 6 3.260 -2.056 1.834 54 HB VAL 6 HB VAL 6 2.821 -2.012 -1.152 55 HG11 VAL 6 HG11 VAL 6 3.916 -4.265 -0.977 56 HG12 VAL 6 HG12 VAL 6 4.302 -3.869 0.698 57 HG13 VAL 6 HG13 VAL 6 4.964 -2.894 -0.613 58 HG21 VAL 6 HG21 VAL 6 1.591 -4.157 -0.762 59 HG22 VAL 6 HG22 VAL 6 0.759 -2.717 -0.177 60 HG23 VAL 6 HG23 VAL 6 1.593 -3.776 0.960 61 H CYS 7 HN CYS 7 4.738 -0.542 2.529 62 HA CYS 7 HA CYS 7 6.419 0.608 0.426 63 HB2 CYS 7 HB2 CYS 7 4.920 2.415 1.121 64 HB3 CYS 7 HB1 CYS 7 5.371 2.160 2.803 65 H TYR 8 HN TYR 8 8.466 0.074 0.753 66 HA TYR 8 HA TYR 8 9.459 -0.192 3.498 67 HB2 TYR 8 HB2 TYR 8 10.858 -2.185 2.397 68 HB3 TYR 8 HB1 TYR 8 9.298 -2.446 3.168 69 HD1 TYR 8 HD1 TYR 8 11.025 -2.129 -0.075 70 HD2 TYR 8 HD2 TYR 8 7.390 -3.124 1.899 71 HE1 TYR 8 HE1 TYR 8 10.164 -3.098 -2.164 72 HE2 TYR 8 HE2 TYR 8 6.519 -4.095 -0.184 73 HH TYR 8 HH TYR 8 7.320 -5.004 -2.271 74 H ARG 9 HN ARG 9 11.979 -0.611 3.333 75 HA ARG 9 HA ARG 9 13.178 1.699 2.446 76 HB2 ARG 9 HB2 ARG 9 15.333 0.448 2.596 77 HB3 ARG 9 HB1 ARG 9 14.305 0.269 4.011 78 HG2 ARG 9 HG2 ARG 9 13.765 -1.934 3.494 79 HG3 ARG 9 HG1 ARG 9 14.259 -1.758 1.809 80 HD2 ARG 9 HD2 ARG 9 15.917 -3.057 2.952 81 HD3 ARG 9 HD1 ARG 9 16.602 -1.475 2.589 82 HE ARG 9 HE ARG 9 15.572 -1.256 5.124 83 HH11 ARG 9 HH11 ARG 9 17.934 -3.286 3.550 84 HH12 ARG 9 HH12 ARG 9 18.877 -3.514 4.983 85 HH21 ARG 9 HH21 ARG 9 16.813 -1.555 7.011 86 HH22 ARG 9 HH22 ARG 9 18.241 -2.533 6.948 87 H GLY 10 HN GLY 10 12.665 -1.303 0.685 88 HA2 GLY 10 HA2 GLY 10 14.313 -0.764 -1.528 89 HA3 GLY 10 HA1 GLY 10 12.922 -1.835 -1.533 90 H ILE 11 HN ILE 11 10.808 -0.242 -1.144 91 HA ILE 11 HA ILE 11 10.931 2.118 -2.795 92 HB ILE 11 HB ILE 11 9.181 1.287 -4.391 93 HG12 ILE 11 HG12 ILE 11 9.486 -1.357 -4.632 94 HG13 ILE 11 HG11 ILE 11 9.754 -1.225 -2.897 95 HG21 ILE 11 HG21 ILE 11 11.656 -0.356 -4.723 96 HG22 ILE 11 HG22 ILE 11 11.746 1.405 -4.755 97 HG23 ILE 11 HG23 ILE 11 10.744 0.552 -5.929 98 HD11 ILE 11 HD11 ILE 11 7.468 0.307 -3.499 99 HD12 ILE 11 HD12 ILE 11 7.568 -1.203 -2.594 100 HD13 ILE 11 HD13 ILE 11 7.304 -1.235 -4.338 101 H CYS 12 HN CYS 12 8.476 2.778 -3.279 102 HA CYS 12 HA CYS 12 6.895 2.245 -0.856 103 HB2 CYS 12 HB2 CYS 12 8.224 4.562 -1.131 104 HB3 CYS 12 HB1 CYS 12 6.762 4.976 -2.018 105 H TYR 13 HN TYR 13 4.794 1.830 -1.205 106 HA TYR 13 HA TYR 13 3.492 2.748 -3.634 107 HB2 TYR 13 HB2 TYR 13 4.653 0.282 -3.718 108 HB3 TYR 13 HB1 TYR 13 3.037 -0.124 -3.148 109 HD1 TYR 13 HD2 TYR 13 1.081 0.286 -4.561 110 HD2 TYR 13 HD1 TYR 13 5.013 1.127 -5.950 111 HE1 TYR 13 HE2 TYR 13 0.232 0.420 -6.865 112 HE2 TYR 13 HE1 TYR 13 4.176 1.265 -8.258 113 HH TYR 13 HH TYR 13 1.282 1.790 -9.136 114 H ARG 14 HN ARG 14 1.319 3.019 -3.406 115 HA ARG 14 HA ARG 14 -0.083 1.819 -1.165 116 HB2 ARG 14 HB2 ARG 14 0.357 4.793 -1.419 117 HB3 ARG 14 HB1 ARG 14 -0.940 4.102 -0.453 118 HG2 ARG 14 HG2 ARG 14 0.637 3.002 0.983 119 HG3 ARG 14 HG1 ARG 14 1.981 3.501 -0.046 120 HD2 ARG 14 HD2 ARG 14 0.385 5.768 0.770 121 HD3 ARG 14 HD1 ARG 14 0.957 4.854 2.165 122 HE ARG 14 HE ARG 14 3.027 5.343 0.256 123 HH11 ARG 14 HH11 ARG 14 1.247 6.756 2.906 124 HH12 ARG 14 HH12 ARG 14 2.515 7.853 3.336 125 HH21 ARG 14 HH21 ARG 14 4.695 6.785 0.821 126 HH22 ARG 14 HH22 ARG 14 4.473 7.869 2.154 127 H ARG 15 HN ARG 15 -2.179 1.453 -1.626 128 HA ARG 15 HA ARG 15 -3.556 3.026 -3.635 129 HB2 ARG 15 HB2 ARG 15 -2.228 0.797 -4.508 130 HB3 ARG 15 HB1 ARG 15 -3.824 0.145 -4.166 131 HG2 ARG 15 HG2 ARG 15 -3.926 0.760 -6.405 132 HG3 ARG 15 HG1 ARG 15 -4.718 2.092 -5.561 133 HD2 ARG 15 HD2 ARG 15 -3.139 3.568 -6.164 134 HD3 ARG 15 HD1 ARG 15 -1.828 2.428 -5.870 135 HE ARG 15 HE ARG 15 -1.853 1.873 -8.092 136 HH11 ARG 15 HH11 ARG 15 -4.772 3.625 -7.330 137 HH12 ARG 15 HH12 ARG 15 -5.264 3.773 -8.983 138 HH21 ARG 15 HH21 ARG 15 -2.498 2.066 -10.267 139 HH22 ARG 15 HH22 ARG 15 -3.974 2.888 -10.652 140 H CYS 16 HN CYS 16 -5.421 3.494 -2.694 141 HA CYS 16 HA CYS 16 -7.031 1.359 -1.548 142 HB2 CYS 16 HB2 CYS 16 -6.445 3.866 0.035 143 HB3 CYS 16 HB1 CYS 16 -7.429 2.499 0.546 144 H ARG 17 HN ARG 17 -8.591 1.613 -3.086 145 HA ARG 17 HA ARG 17 -9.739 4.277 -3.487 146 HB2 ARG 17 HB2 ARG 17 -9.091 2.872 -5.461 147 HB3 ARG 17 HB1 ARG 17 -10.345 1.730 -4.995 148 HG2 ARG 17 HG2 ARG 17 -11.802 3.977 -5.070 149 HG3 ARG 17 HG1 ARG 17 -10.568 4.381 -6.267 150 HD2 ARG 17 HD2 ARG 17 -11.721 1.678 -6.478 151 HD3 ARG 17 HD1 ARG 17 -12.827 3.008 -6.822 152 HE ARG 17 HE ARG 17 -10.666 2.106 -8.455 153 HH11 ARG 17 HH11 ARG 17 -12.521 4.923 -7.562 154 HH12 ARG 17 HH12 ARG 17 -12.212 5.752 -9.051 155 HH21 ARG 17 HH21 ARG 17 -10.258 3.194 -10.413 156 HH22 ARG 17 HH22 ARG 17 -10.927 4.770 -10.669 157 HN1 NH2 18 HN1 NH2 18 -10.653 0.997 -2.547 158 HN2 NH2 18 HN2 NH2 18 -12.174 1.425 -1.850 Start of MODEL 19 1 H1 LYS 1 HT1 LYS 1 -9.274 -4.959 5.201 2 H2 LYS 1 HT2 LYS 1 -9.551 -3.358 5.759 3 H3 LYS 1 HT3 LYS 1 -8.193 -4.244 6.324 4 HA LYS 1 HA LYS 1 -7.376 -2.761 4.779 5 HB2 LYS 1 HB2 LYS 1 -6.964 -5.386 4.626 6 HB3 LYS 1 HB1 LYS 1 -7.707 -5.169 3.048 7 HG2 LYS 1 HG2 LYS 1 -6.009 -3.597 2.403 8 HG3 LYS 1 HG1 LYS 1 -5.316 -3.623 4.025 9 HD2 LYS 1 HD2 LYS 1 -3.922 -5.150 3.125 10 HD3 LYS 1 HD1 LYS 1 -5.263 -6.256 3.429 11 HE2 LYS 1 HE2 LYS 1 -5.772 -6.454 1.235 12 HE3 LYS 1 HE1 LYS 1 -5.363 -4.776 0.881 13 HZ1 LYS 1 HZ1 LYS 1 -2.983 -5.459 1.118 14 HZ2 LYS 1 HZ2 LYS 1 -3.784 -6.126 -0.214 15 HZ3 LYS 1 HZ3 LYS 1 -3.504 -7.068 1.163 16 H TRP 2 HN TRP 2 -8.935 -1.185 4.219 17 HA TRP 2 HA TRP 2 -10.773 -1.749 2.042 18 HB2 TRP 2 HB2 TRP 2 -10.276 0.924 3.356 19 HB3 TRP 2 HB1 TRP 2 -11.700 0.410 2.457 20 HD1 TRP 2 HD1 TRP 2 -11.068 1.260 5.769 21 HE1 TRP 2 HE1 TRP 2 -12.395 -0.131 7.479 22 HE3 TRP 2 HE3 TRP 2 -12.386 -2.667 2.773 23 HZ2 TRP 2 HZ2 TRP 2 -13.813 -2.571 7.549 24 HZ3 TRP 2 HZ3 TRP 2 -13.728 -4.489 3.739 25 HH2 TRP 2 HH2 TRP 2 -14.425 -4.440 6.079 26 H CYS 3 HN CYS 3 -7.762 -0.051 2.603 27 HA CYS 3 HA CYS 3 -7.628 0.548 -0.280 28 HB2 CYS 3 HB2 CYS 3 -6.711 2.176 2.079 29 HB3 CYS 3 HB1 CYS 3 -6.021 2.417 0.478 30 H PHE 4 HN PHE 4 -5.416 0.631 -1.158 31 HA PHE 4 HA PHE 4 -3.902 -1.641 -0.240 32 HB2 PHE 4 HB2 PHE 4 -3.532 0.274 -2.545 33 HB3 PHE 4 HB1 PHE 4 -2.420 -1.047 -2.206 34 HD1 PHE 4 HD1 PHE 4 -3.371 -3.412 -2.163 35 HD2 PHE 4 HD2 PHE 4 -5.449 -0.084 -3.811 36 HE1 PHE 4 HE1 PHE 4 -4.796 -4.946 -3.453 37 HE2 PHE 4 HE2 PHE 4 -6.879 -1.612 -5.103 38 HZ PHE 4 HZ PHE 4 -6.554 -4.046 -4.926 39 H ARG 5 HN ARG 5 -2.544 -1.454 1.411 40 HA ARG 5 HA ARG 5 -0.774 0.895 1.502 41 HB2 ARG 5 HB2 ARG 5 -2.778 0.482 3.310 42 HB3 ARG 5 HB1 ARG 5 -1.429 -0.319 4.104 43 HG2 ARG 5 HG2 ARG 5 -1.321 2.505 3.074 44 HG3 ARG 5 HG1 ARG 5 -1.753 2.074 4.730 45 HD2 ARG 5 HD2 ARG 5 0.372 1.536 5.288 46 HD3 ARG 5 HD1 ARG 5 0.742 0.892 3.689 47 HE ARG 5 HE ARG 5 0.506 3.612 3.355 48 HH11 ARG 5 HH11 ARG 5 2.500 1.478 5.265 49 HH12 ARG 5 HH12 ARG 5 3.855 2.555 5.282 50 HH21 ARG 5 HH21 ARG 5 2.288 5.030 3.375 51 HH22 ARG 5 HH22 ARG 5 3.735 4.571 4.209 52 H VAL 6 HN VAL 6 1.080 -0.018 0.797 53 HA VAL 6 HA VAL 6 2.388 -1.910 2.541 54 HB VAL 6 HB VAL 6 2.989 -3.427 0.595 55 HG11 VAL 6 HG11 VAL 6 1.160 -4.858 0.986 56 HG12 VAL 6 HG12 VAL 6 0.067 -3.509 1.295 57 HG13 VAL 6 HG13 VAL 6 1.331 -3.904 2.459 58 HG21 VAL 6 HG21 VAL 6 0.456 -2.452 -0.672 59 HG22 VAL 6 HG22 VAL 6 1.752 -3.422 -1.372 60 HG23 VAL 6 HG23 VAL 6 2.005 -1.704 -1.062 61 H CYS 7 HN CYS 7 4.614 -1.859 2.369 62 HA CYS 7 HA CYS 7 5.742 -0.106 0.296 63 HB2 CYS 7 HB2 CYS 7 5.598 1.229 2.310 64 HB3 CYS 7 HB1 CYS 7 6.360 -0.045 3.256 65 H TYR 8 HN TYR 8 7.996 -0.451 -0.156 66 HA TYR 8 HA TYR 8 8.785 -3.237 0.312 67 HB2 TYR 8 HB2 TYR 8 8.576 -2.018 -2.040 68 HB3 TYR 8 HB1 TYR 8 10.211 -1.497 -1.647 69 HD1 TYR 8 HD1 TYR 8 8.259 -4.684 -1.402 70 HD2 TYR 8 HD2 TYR 8 11.859 -2.771 -2.618 71 HE1 TYR 8 HE1 TYR 8 9.128 -6.842 -2.199 72 HE2 TYR 8 HE2 TYR 8 12.739 -4.924 -3.418 73 HH TYR 8 HH TYR 8 11.928 -7.091 -4.142 74 H ARG 9 HN ARG 9 11.343 -3.419 0.136 75 HA ARG 9 HA ARG 9 12.432 -2.599 2.514 76 HB2 ARG 9 HB2 ARG 9 13.295 -4.141 0.454 77 HB3 ARG 9 HB1 ARG 9 14.362 -2.754 0.285 78 HG2 ARG 9 HG2 ARG 9 14.579 -3.174 2.927 79 HG3 ARG 9 HG1 ARG 9 14.252 -4.820 2.381 80 HD2 ARG 9 HD2 ARG 9 16.462 -3.000 1.438 81 HD3 ARG 9 HD1 ARG 9 16.633 -4.450 2.426 82 HE ARG 9 HE ARG 9 15.358 -5.106 0.003 83 HH11 ARG 9 HH11 ARG 9 18.483 -4.166 1.241 84 HH12 ARG 9 HH12 ARG 9 19.362 -4.976 -0.012 85 HH21 ARG 9 HH21 ARG 9 16.513 -6.173 -1.645 86 HH22 ARG 9 HH22 ARG 9 18.245 -6.116 -1.650 87 H GLY 10 HN GLY 10 12.162 -0.785 -0.448 88 HA2 GLY 10 HA2 GLY 10 13.007 1.612 0.951 89 HA3 GLY 10 HA1 GLY 10 14.045 1.131 -0.382 90 H ILE 11 HN ILE 11 10.611 0.549 -0.475 91 HA ILE 11 HA ILE 11 10.085 2.947 -2.024 92 HB ILE 11 HB ILE 11 9.589 0.258 -3.297 93 HG12 ILE 11 HG12 ILE 11 11.811 2.245 -3.830 94 HG13 ILE 11 HG11 ILE 11 11.999 0.626 -3.164 95 HG21 ILE 11 HG21 ILE 11 8.065 2.029 -3.979 96 HG22 ILE 11 HG22 ILE 11 9.149 1.593 -5.301 97 HG23 ILE 11 HG23 ILE 11 9.433 3.068 -4.378 98 HD11 ILE 11 HD11 ILE 11 12.019 -0.299 -5.181 99 HD12 ILE 11 HD12 ILE 11 12.217 1.337 -5.808 100 HD13 ILE 11 HD13 ILE 11 10.609 0.620 -5.709 101 H CYS 12 HN CYS 12 8.372 3.630 -0.880 102 HA CYS 12 HA CYS 12 6.321 1.704 -0.080 103 HB2 CYS 12 HB2 CYS 12 6.594 4.626 0.648 104 HB3 CYS 12 HB1 CYS 12 5.446 3.487 1.340 105 H TYR 13 HN TYR 13 4.126 1.985 -0.577 106 HA TYR 13 HA TYR 13 3.269 4.065 -2.366 107 HB2 TYR 13 HB2 TYR 13 2.640 2.596 -4.222 108 HB3 TYR 13 HB1 TYR 13 4.379 2.549 -3.950 109 HD1 TYR 13 HD1 TYR 13 5.362 0.572 -2.730 110 HD2 TYR 13 HD2 TYR 13 1.339 0.632 -4.113 111 HE1 TYR 13 HE1 TYR 13 5.272 -1.878 -2.554 112 HE2 TYR 13 HE2 TYR 13 1.237 -1.819 -3.940 113 HH TYR 13 HH TYR 13 3.533 -3.643 -2.284 114 H ARG 14 HN ARG 14 1.116 4.401 -2.206 115 HA ARG 14 HA ARG 14 -0.591 2.279 -1.147 116 HB2 ARG 14 HB2 ARG 14 -1.566 3.777 0.537 117 HB3 ARG 14 HB1 ARG 14 0.148 3.511 0.827 118 HG2 ARG 14 HG2 ARG 14 0.643 5.680 -0.217 119 HG3 ARG 14 HG1 ARG 14 -1.088 5.949 -0.436 120 HD2 ARG 14 HD2 ARG 14 0.452 5.738 2.139 121 HD3 ARG 14 HD1 ARG 14 -0.469 7.113 1.531 122 HE ARG 14 HE ARG 14 -1.489 4.831 2.948 123 HH11 ARG 14 HH11 ARG 14 -2.279 7.392 0.713 124 HH12 ARG 14 HH12 ARG 14 -3.967 7.375 1.096 125 HH21 ARG 14 HH21 ARG 14 -3.710 4.807 3.452 126 HH22 ARG 14 HH22 ARG 14 -4.780 5.908 2.652 127 H ARG 15 HN ARG 15 -2.591 2.275 -2.006 128 HA ARG 15 HA ARG 15 -3.512 4.671 -3.430 129 HB2 ARG 15 HB2 ARG 15 -3.600 1.858 -4.538 130 HB3 ARG 15 HB1 ARG 15 -4.278 3.286 -5.308 131 HG2 ARG 15 HG2 ARG 15 -1.418 3.433 -4.614 132 HG3 ARG 15 HG1 ARG 15 -1.856 2.287 -5.882 133 HD2 ARG 15 HD2 ARG 15 -2.607 5.208 -5.836 134 HD3 ARG 15 HD1 ARG 15 -1.281 4.515 -6.769 135 HE ARG 15 HE ARG 15 -4.043 4.498 -7.455 136 HH11 ARG 15 HH11 ARG 15 -1.102 2.638 -7.711 137 HH12 ARG 15 HH12 ARG 15 -1.597 1.818 -9.154 138 HH21 ARG 15 HH21 ARG 15 -4.697 3.422 -9.353 139 HH22 ARG 15 HH22 ARG 15 -3.638 2.264 -10.086 140 H CYS 16 HN CYS 16 -5.779 4.859 -3.653 141 HA CYS 16 HA CYS 16 -7.325 3.053 -1.912 142 HB2 CYS 16 HB2 CYS 16 -7.187 6.016 -2.008 143 HB3 CYS 16 HB1 CYS 16 -8.781 5.308 -1.766 144 H ARG 17 HN ARG 17 -8.025 1.784 -3.645 145 HA ARG 17 HA ARG 17 -10.030 3.092 -5.351 146 HB2 ARG 17 HB2 ARG 17 -7.678 2.283 -6.377 147 HB3 ARG 17 HB1 ARG 17 -8.575 0.775 -6.495 148 HG2 ARG 17 HG2 ARG 17 -10.390 2.435 -7.541 149 HG3 ARG 17 HG1 ARG 17 -8.919 3.312 -7.965 150 HD2 ARG 17 HD2 ARG 17 -8.077 1.027 -8.818 151 HD3 ARG 17 HD1 ARG 17 -9.775 0.554 -8.772 152 HE ARG 17 HE ARG 17 -9.297 3.009 -10.187 153 HH11 ARG 17 HH11 ARG 17 -9.393 -0.469 -10.447 154 HH12 ARG 17 HH12 ARG 17 -9.689 -0.460 -12.153 155 HH21 ARG 17 HH21 ARG 17 -9.684 3.024 -12.432 156 HH22 ARG 17 HH22 ARG 17 -9.853 1.524 -13.281 157 HN1 NH2 18 HN1 NH2 18 -10.404 1.680 -2.888 158 HN2 NH2 18 HN2 NH2 18 -11.339 0.270 -3.235 Start of MODEL 20 1 H1 LYS 1 HT1 LYS 1 -15.022 -0.255 4.440 2 H2 LYS 1 HT2 LYS 1 -13.903 1.044 4.350 3 H3 LYS 1 HT3 LYS 1 -13.713 -0.174 5.545 4 HA LYS 1 HA LYS 1 -13.478 -1.790 3.713 5 HB2 LYS 1 HB2 LYS 1 -13.697 0.797 2.253 6 HB3 LYS 1 HB1 LYS 1 -12.560 -0.391 1.629 7 HG2 LYS 1 HG2 LYS 1 -14.264 -1.972 1.246 8 HG3 LYS 1 HG1 LYS 1 -15.431 -1.055 2.201 9 HD2 LYS 1 HD2 LYS 1 -15.825 0.448 0.529 10 HD3 LYS 1 HD1 LYS 1 -14.200 0.293 -0.141 11 HE2 LYS 1 HE2 LYS 1 -15.933 -2.098 -0.292 12 HE3 LYS 1 HE1 LYS 1 -16.381 -0.734 -1.314 13 HZ1 LYS 1 HZ1 LYS 1 -13.789 -0.853 -1.819 14 HZ2 LYS 1 HZ2 LYS 1 -14.931 -1.731 -2.704 15 HZ3 LYS 1 HZ3 LYS 1 -14.061 -2.485 -1.465 16 H TRP 2 HN TRP 2 -11.261 -2.120 2.741 17 HA TRP 2 HA TRP 2 -9.260 -0.735 4.401 18 HB2 TRP 2 HB2 TRP 2 -9.792 -3.382 4.439 19 HB3 TRP 2 HB1 TRP 2 -8.569 -3.342 3.173 20 HD1 TRP 2 HD1 TRP 2 -8.897 -1.847 6.754 21 HE1 TRP 2 HE1 TRP 2 -6.622 -2.121 7.927 22 HE3 TRP 2 HE3 TRP 2 -6.282 -4.045 2.951 23 HZ2 TRP 2 HZ2 TRP 2 -4.058 -3.134 7.320 24 HZ3 TRP 2 HZ3 TRP 2 -3.923 -4.634 3.328 25 HH2 TRP 2 HH2 TRP 2 -2.835 -4.187 5.468 26 H CYS 3 HN CYS 3 -7.273 -0.153 3.482 27 HA CYS 3 HA CYS 3 -7.406 0.314 0.605 28 HB2 CYS 3 HB2 CYS 3 -6.802 2.081 2.413 29 HB3 CYS 3 HB1 CYS 3 -5.216 1.316 2.401 30 H PHE 4 HN PHE 4 -5.537 -0.066 -0.753 31 HA PHE 4 HA PHE 4 -4.066 -2.472 0.083 32 HB2 PHE 4 HB2 PHE 4 -5.078 -1.500 -2.560 33 HB3 PHE 4 HB1 PHE 4 -3.662 -2.546 -2.521 34 HD1 PHE 4 HD1 PHE 4 -6.974 -2.438 -0.795 35 HD2 PHE 4 HD2 PHE 4 -4.121 -4.741 -2.956 36 HE1 PHE 4 HE1 PHE 4 -8.439 -4.408 -0.623 37 HE2 PHE 4 HE2 PHE 4 -5.582 -6.714 -2.789 38 HZ PHE 4 HZ PHE 4 -7.744 -6.549 -1.622 39 H ARG 5 HN ARG 5 -2.527 -1.126 1.226 40 HA ARG 5 HA ARG 5 -0.730 0.410 -0.517 41 HB2 ARG 5 HB2 ARG 5 0.141 1.421 1.522 42 HB3 ARG 5 HB1 ARG 5 -1.608 1.591 1.453 43 HG2 ARG 5 HG2 ARG 5 -1.495 0.893 3.582 44 HG3 ARG 5 HG1 ARG 5 -1.414 -0.707 2.841 45 HD2 ARG 5 HD2 ARG 5 1.193 -0.013 2.787 46 HD3 ARG 5 HD1 ARG 5 0.667 0.852 4.230 47 HE ARG 5 HE ARG 5 -0.252 -1.835 4.254 48 HH11 ARG 5 HH11 ARG 5 2.591 0.123 4.772 49 HH12 ARG 5 HH12 ARG 5 3.320 -1.005 5.866 50 HH21 ARG 5 HH21 ARG 5 0.706 -3.319 5.693 51 HH22 ARG 5 HH22 ARG 5 2.251 -2.958 6.388 52 H VAL 6 HN VAL 6 1.533 0.099 -0.408 53 HA VAL 6 HA VAL 6 2.574 -2.190 1.032 54 HB VAL 6 HB VAL 6 1.705 -3.220 -1.026 55 HG11 VAL 6 HG11 VAL 6 2.070 -2.455 -3.113 56 HG12 VAL 6 HG12 VAL 6 3.722 -1.954 -2.756 57 HG13 VAL 6 HG13 VAL 6 2.369 -0.927 -2.284 58 HG21 VAL 6 HG21 VAL 6 4.695 -3.094 -0.707 59 HG22 VAL 6 HG22 VAL 6 3.894 -4.213 -1.811 60 HG23 VAL 6 HG23 VAL 6 3.580 -4.308 -0.078 61 H CYS 7 HN CYS 7 4.449 -1.555 1.852 62 HA CYS 7 HA CYS 7 6.122 0.290 0.277 63 HB2 CYS 7 HB2 CYS 7 5.676 0.276 3.267 64 HB3 CYS 7 HB1 CYS 7 6.885 1.258 2.447 65 H TYR 8 HN TYR 8 7.993 -0.576 -0.274 66 HA TYR 8 HA TYR 8 9.024 -2.852 1.256 67 HB2 TYR 8 HB2 TYR 8 10.087 -1.857 -1.385 68 HB3 TYR 8 HB1 TYR 8 10.276 -3.453 -0.667 69 HD1 TYR 8 HD2 TYR 8 7.847 -4.578 -0.120 70 HD2 TYR 8 HD1 TYR 8 8.671 -1.749 -3.189 71 HE1 TYR 8 HE2 TYR 8 5.888 -5.377 -1.375 72 HE2 TYR 8 HE1 TYR 8 6.714 -2.540 -4.452 73 HH TYR 8 HH TYR 8 4.620 -3.699 -4.066 74 H ARG 9 HN ARG 9 11.470 -2.971 1.397 75 HA ARG 9 HA ARG 9 12.437 -0.866 2.948 76 HB2 ARG 9 HB2 ARG 9 13.358 -3.417 2.088 77 HB3 ARG 9 HB1 ARG 9 14.648 -2.258 1.795 78 HG2 ARG 9 HG2 ARG 9 13.336 -2.053 4.419 79 HG3 ARG 9 HG1 ARG 9 14.256 -3.532 4.135 80 HD2 ARG 9 HD2 ARG 9 15.630 -1.099 3.272 81 HD3 ARG 9 HD1 ARG 9 15.293 -1.148 5.002 82 HE ARG 9 HE ARG 9 16.457 -3.570 3.982 83 HH11 ARG 9 HH11 ARG 9 17.125 -0.385 5.243 84 HH12 ARG 9 HH12 ARG 9 18.717 -0.797 5.784 85 HH21 ARG 9 HH21 ARG 9 18.552 -4.113 4.693 86 HH22 ARG 9 HH22 ARG 9 19.528 -2.913 5.472 87 H GLY 10 HN GLY 10 12.364 -1.245 -0.479 88 HA2 GLY 10 HA2 GLY 10 14.463 0.705 -0.955 89 HA3 GLY 10 HA1 GLY 10 13.502 -0.115 -2.175 90 H ILE 11 HN ILE 11 10.934 0.559 -1.147 91 HA ILE 11 HA ILE 11 10.820 3.451 -1.005 92 HB ILE 11 HB ILE 11 10.981 3.062 -3.423 93 HG12 ILE 11 HG12 ILE 11 8.137 3.835 -2.791 94 HG13 ILE 11 HG11 ILE 11 9.497 4.865 -2.354 95 HG21 ILE 11 HG21 ILE 11 8.322 1.811 -3.609 96 HG22 ILE 11 HG22 ILE 11 9.616 0.777 -3.005 97 HG23 ILE 11 HG23 ILE 11 9.771 1.554 -4.581 98 HD11 ILE 11 HD11 ILE 11 8.492 4.124 -5.069 99 HD12 ILE 11 HD12 ILE 11 10.141 4.702 -4.834 100 HD13 ILE 11 HD13 ILE 11 8.776 5.723 -4.381 101 H CYS 12 HN CYS 12 8.649 4.255 -0.606 102 HA CYS 12 HA CYS 12 6.808 2.187 0.396 103 HB2 CYS 12 HB2 CYS 12 7.907 3.191 2.308 104 HB3 CYS 12 HB1 CYS 12 7.542 4.807 1.716 105 H TYR 13 HN TYR 13 4.891 2.274 -0.559 106 HA TYR 13 HA TYR 13 3.688 4.847 -1.192 107 HB2 TYR 13 HB2 TYR 13 3.193 4.245 -3.503 108 HB3 TYR 13 HB1 TYR 13 4.933 4.238 -3.234 109 HD1 TYR 13 HD1 TYR 13 6.033 1.954 -2.764 110 HD2 TYR 13 HD2 TYR 13 2.143 2.384 -4.433 111 HE1 TYR 13 HE1 TYR 13 6.161 -0.341 -3.639 112 HE2 TYR 13 HE2 TYR 13 2.260 0.090 -5.312 113 HH TYR 13 HH TYR 13 3.437 -1.979 -4.910 114 H ARG 14 HN ARG 14 1.394 4.646 -1.780 115 HA ARG 14 HA ARG 14 0.192 2.156 -0.765 116 HB2 ARG 14 HB2 ARG 14 -1.020 4.882 -0.344 117 HB3 ARG 14 HB1 ARG 14 -1.458 3.367 0.433 118 HG2 ARG 14 HG2 ARG 14 0.556 3.360 1.716 119 HG3 ARG 14 HG1 ARG 14 1.192 4.738 0.817 120 HD2 ARG 14 HD2 ARG 14 -0.022 6.230 1.991 121 HD3 ARG 14 HD1 ARG 14 -1.428 5.169 2.081 122 HE ARG 14 HE ARG 14 0.717 4.255 3.725 123 HH11 ARG 14 HH11 ARG 14 -1.918 6.538 3.568 124 HH12 ARG 14 HH12 ARG 14 -2.094 6.643 5.287 125 HH21 ARG 14 HH21 ARG 14 0.486 4.391 5.987 126 HH22 ARG 14 HH22 ARG 14 -0.729 5.425 6.660 127 H ARG 15 HN ARG 15 -2.120 1.901 -1.442 128 HA ARG 15 HA ARG 15 -2.962 3.316 -3.809 129 HB2 ARG 15 HB2 ARG 15 -1.352 1.066 -4.168 130 HB3 ARG 15 HB1 ARG 15 -2.987 0.480 -4.436 131 HG2 ARG 15 HG2 ARG 15 -2.186 3.007 -5.768 132 HG3 ARG 15 HG1 ARG 15 -1.523 1.492 -6.384 133 HD2 ARG 15 HD2 ARG 15 -3.786 0.602 -6.635 134 HD3 ARG 15 HD1 ARG 15 -4.452 2.109 -6.008 135 HE ARG 15 HE ARG 15 -2.950 2.903 -8.124 136 HH11 ARG 15 HH11 ARG 15 -5.499 0.554 -7.722 137 HH12 ARG 15 HH12 ARG 15 -6.083 0.725 -9.343 138 HH21 ARG 15 HH21 ARG 15 -3.717 3.130 -10.257 139 HH22 ARG 15 HH22 ARG 15 -5.072 2.187 -10.783 140 H CYS 16 HN CYS 16 -5.053 3.631 -3.482 141 HA CYS 16 HA CYS 16 -6.575 1.635 -1.960 142 HB2 CYS 16 HB2 CYS 16 -6.613 4.545 -2.120 143 HB3 CYS 16 HB1 CYS 16 -8.218 3.849 -2.309 144 H ARG 17 HN ARG 17 -8.673 0.995 -2.664 145 HA ARG 17 HA ARG 17 -9.587 1.683 -5.303 146 HB2 ARG 17 HB2 ARG 17 -8.039 -0.781 -4.821 147 HB3 ARG 17 HB1 ARG 17 -9.550 -1.013 -5.692 148 HG2 ARG 17 HG2 ARG 17 -8.782 0.818 -7.254 149 HG3 ARG 17 HG1 ARG 17 -7.204 0.688 -6.477 150 HD2 ARG 17 HD2 ARG 17 -6.707 -1.207 -7.558 151 HD3 ARG 17 HD1 ARG 17 -8.308 -1.890 -7.276 152 HE ARG 17 HE ARG 17 -8.750 -0.038 -9.199 153 HH11 ARG 17 HH11 ARG 17 -6.504 -2.692 -8.902 154 HH12 ARG 17 HH12 ARG 17 -6.433 -2.987 -10.606 155 HH21 ARG 17 HH21 ARG 17 -8.659 -0.424 -11.442 156 HH22 ARG 17 HH22 ARG 17 -7.657 -1.700 -12.049 157 HN1 NH2 18 HN1 NH2 18 -11.743 1.432 -5.439 158 HN2 NH2 18 HN2 NH2 18 -12.718 0.571 -4.304
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