NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
643523 | 6my3 | 30536 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H PCA 1 H PCA 1 1.644 -0.009 -0.510 2 HA PCA 1 HA PCA 1 0.716 2.037 -0.476 3 HB2 PCA 1 HB2 PCA 1 -1.837 1.784 0.606 4 HB3 PCA 1 HB3 PCA 1 -1.504 1.286 -1.061 5 HG2 PCA 1 HG2 PCA 1 -1.487 -0.460 1.459 6 HG3 PCA 1 HG3 PCA 1 -2.223 -0.819 -0.119 7 H CYS 2 H CYS 2 -0.381 3.426 1.255 8 HA CYS 2 HA CYS 2 0.644 2.721 3.920 9 HB2 CYS 2 HB2 CYS 2 1.039 5.337 2.456 10 HB3 CYS 2 HB3 CYS 2 1.384 5.102 4.166 11 H ARG 3 H ARG 3 -0.322 3.951 5.677 12 HA ARG 3 HA ARG 3 -2.885 5.218 5.027 13 HB2 ARG 3 HB2 ARG 3 -2.522 3.024 7.077 14 HB3 ARG 3 HB3 ARG 3 -3.992 3.961 6.843 15 HG2 ARG 3 HG2 ARG 3 -3.768 3.078 4.376 16 HG3 ARG 3 HG3 ARG 3 -2.821 1.812 5.159 17 HD2 ARG 3 HD2 ARG 3 -5.648 2.606 5.847 18 HD3 ARG 3 HD3 ARG 3 -5.162 1.161 4.961 19 HE ARG 3 HE ARG 3 -3.952 1.382 7.558 20 HH11 ARG 3 HH11 ARG 3 -6.748 0.302 5.786 21 HH12 ARG 3 HH12 ARG 3 -7.209 -0.871 6.974 22 HH21 ARG 3 HH21 ARG 3 -4.550 -0.159 9.129 23 HH22 ARG 3 HH22 ARG 3 -5.959 -1.133 8.875 24 H ARG 4 H ARG 4 -3.282 7.003 6.187 25 HA ARG 4 HA ARG 4 -1.561 7.524 8.523 26 HB2 ARG 4 HB2 ARG 4 -1.312 8.936 6.350 27 HB3 ARG 4 HB3 ARG 4 -2.802 9.706 6.879 28 HG2 ARG 4 HG2 ARG 4 -1.733 10.358 8.971 29 HG3 ARG 4 HG3 ARG 4 -0.240 9.572 8.455 30 HD2 ARG 4 HD2 ARG 4 -0.243 11.097 6.462 31 HD3 ARG 4 HD3 ARG 4 -1.587 11.960 7.208 32 HE ARG 4 HE ARG 4 0.647 11.727 8.966 33 HH11 ARG 4 HH11 ARG 4 -0.629 13.526 6.272 34 HH12 ARG 4 HH12 ARG 4 0.272 14.961 6.636 35 HH21 ARG 4 HH21 ARG 4 1.838 13.610 9.455 36 HH22 ARG 4 HH22 ARG 4 1.676 15.007 8.446 37 H LEU 5 H LEU 5 -2.539 7.885 10.409 38 HA LEU 5 HA LEU 5 -5.393 8.609 10.394 39 HB2 LEU 5 HB2 LEU 5 -4.197 6.855 12.506 40 HB3 LEU 5 HB3 LEU 5 -5.893 7.082 12.085 41 HG LEU 5 HG LEU 5 -5.097 5.963 9.816 42 HD11 LEU 5 HD11 LEU 5 -3.458 4.191 11.409 43 HD12 LEU 5 HD12 LEU 5 -2.763 5.808 11.302 44 HD13 LEU 5 HD13 LEU 5 -3.140 4.911 9.831 45 HD21 LEU 5 HD21 LEU 5 -5.817 4.638 12.415 46 HD22 LEU 5 HD22 LEU 5 -5.652 3.730 10.911 47 HD23 LEU 5 HD23 LEU 5 -6.859 5.010 11.042 48 H CYS 6 H CYS 6 -5.875 10.359 11.547 49 HA CYS 6 HA CYS 6 -3.926 11.280 13.558 50 HB2 CYS 6 HB2 CYS 6 -5.592 12.844 11.590 51 HB3 CYS 6 HB3 CYS 6 -4.873 13.596 13.011 52 H TYR 7 H TYR 7 -4.653 11.454 15.571 53 HA TYR 7 HA TYR 7 -7.321 12.285 16.192 54 HB2 TYR 7 HB2 TYR 7 -7.311 9.699 15.619 55 HB3 TYR 7 HB3 TYR 7 -6.711 9.567 17.268 56 HD1 TYR 7 HD1 TYR 7 -8.265 9.292 18.949 57 HD2 TYR 7 HD2 TYR 7 -9.444 11.286 15.380 58 HE1 TYR 7 HE1 TYR 7 -10.566 9.448 19.803 59 HE2 TYR 7 HE2 TYR 7 -11.748 11.448 16.225 60 HH TYR 7 HH TYR 7 -12.978 11.371 18.247 61 H LYS 8 H LYS 8 -7.466 13.087 18.233 62 HA LYS 8 HA LYS 8 -6.710 13.992 20.184 63 HB2 LYS 8 HB2 LYS 8 -5.542 11.214 20.391 64 HB3 LYS 8 HB3 LYS 8 -5.558 12.368 21.719 65 HG2 LYS 8 HG2 LYS 8 -8.128 12.438 21.220 66 HG3 LYS 8 HG3 LYS 8 -7.810 10.868 20.478 67 HD2 LYS 8 HD2 LYS 8 -7.244 9.888 22.477 68 HD3 LYS 8 HD3 LYS 8 -6.726 11.412 23.201 69 HE2 LYS 8 HE2 LYS 8 -8.749 10.743 24.277 70 HE3 LYS 8 HE3 LYS 8 -9.122 12.117 23.239 71 HZ1 LYS 8 HZ1 LYS 8 -9.475 9.808 21.726 72 HZ2 LYS 8 HZ2 LYS 8 -10.661 10.886 22.265 73 HZ3 LYS 8 HZ3 LYS 8 -10.249 9.543 23.207 74 H GLN 9 H GLN 9 -5.156 14.669 17.961 75 HA GLN 9 HA GLN 9 -3.191 15.687 17.436 76 HB2 GLN 9 HB2 GLN 9 -2.399 15.385 20.328 77 HB3 GLN 9 HB3 GLN 9 -1.866 16.608 19.182 78 HG2 GLN 9 HG2 GLN 9 -4.616 16.332 20.369 79 HG3 GLN 9 HG3 GLN 9 -3.419 17.570 20.744 80 HE21 GLN 9 HE21 GLN 9 -6.170 17.009 19.100 81 HE22 GLN 9 HE22 GLN 9 -6.034 18.204 17.860 82 H ARG 10 H ARG 10 -3.412 12.841 17.218 83 HA ARG 10 HA ARG 10 -0.567 12.128 17.456 84 HB2 ARG 10 HB2 ARG 10 -2.012 10.966 19.163 85 HB3 ARG 10 HB3 ARG 10 -2.848 10.184 17.828 86 HG2 ARG 10 HG2 ARG 10 -0.621 9.268 17.108 87 HG3 ARG 10 HG3 ARG 10 0.030 9.872 18.633 88 HD2 ARG 10 HD2 ARG 10 -1.138 8.348 19.892 89 HD3 ARG 10 HD3 ARG 10 -2.417 8.176 18.691 90 HE ARG 10 HE ARG 10 -0.126 7.148 17.540 91 HH11 ARG 10 HH11 ARG 10 -2.110 6.480 20.321 92 HH12 ARG 10 HH12 ARG 10 -1.758 4.784 20.328 93 HH21 ARG 10 HH21 ARG 10 0.345 4.916 17.538 94 HH22 ARG 10 HH22 ARG 10 -0.361 3.895 18.745 95 H CYS 11 H CYS 11 0.068 12.319 15.383 96 HA CYS 11 HA CYS 11 -1.529 10.943 13.325 97 HB2 CYS 11 HB2 CYS 11 0.395 13.261 13.073 98 HB3 CYS 11 HB3 CYS 11 -0.325 12.425 11.701 99 H VAL 12 H VAL 12 -0.662 9.263 12.280 100 HA VAL 12 HA VAL 12 2.238 8.915 12.232 101 HB VAL 12 HB VAL 12 1.931 6.476 12.845 102 HG11 VAL 12 HG11 VAL 12 1.180 7.939 15.277 103 HG12 VAL 12 HG12 VAL 12 2.611 6.967 14.930 104 HG13 VAL 12 HG13 VAL 12 2.522 8.638 14.373 105 HG21 VAL 12 HG21 VAL 12 -0.722 7.520 13.829 106 HG22 VAL 12 HG22 VAL 12 -0.465 6.303 12.578 107 HG23 VAL 12 HG23 VAL 12 -0.035 5.952 14.251 108 H THR 13 H THR 13 2.984 7.516 10.590 109 HA THR 13 HA THR 13 0.967 6.914 8.527 110 HB THR 13 HB THR 13 3.709 7.043 7.551 111 HG1 THR 13 HG1 THR 13 4.152 8.723 8.839 112 HG21 THR 13 HG21 THR 13 2.673 8.487 5.864 113 HG22 THR 13 HG22 THR 13 1.190 8.541 6.818 114 HG23 THR 13 HG23 THR 13 1.730 7.018 6.112 115 H TYR 14 H TYR 14 0.545 4.796 8.623 116 HA TYR 14 HA TYR 14 2.745 2.919 9.107 117 HB2 TYR 14 HB2 TYR 14 -0.207 2.823 9.486 118 HB3 TYR 14 HB3 TYR 14 0.618 1.310 9.126 119 HD1 TYR 14 HD1 TYR 14 1.341 0.053 10.917 120 HD2 TYR 14 HD2 TYR 14 1.015 4.269 11.382 121 HE1 TYR 14 HE1 TYR 14 1.980 -0.165 13.282 122 HE2 TYR 14 HE2 TYR 14 1.654 4.064 13.748 123 HH TYR 14 HH TYR 14 2.659 0.979 15.118 124 H CYS 15 H CYS 15 3.633 1.867 7.469 125 HA CYS 15 HA CYS 15 2.076 1.558 4.984 126 HB2 CYS 15 HB2 CYS 15 5.076 1.851 5.259 127 HB3 CYS 15 HB3 CYS 15 4.187 1.672 3.749 128 H ARG 16 H ARG 16 2.745 -0.313 3.639 129 HA ARG 16 HA ARG 16 2.497 -2.713 4.986 130 HB2 ARG 16 HB2 ARG 16 3.306 -3.774 2.868 131 HB3 ARG 16 HB3 ARG 16 2.014 -2.602 2.643 132 HG2 ARG 16 HG2 ARG 16 3.391 -1.075 1.615 133 HG3 ARG 16 HG3 ARG 16 4.849 -1.724 2.368 134 HD2 ARG 16 HD2 ARG 16 4.272 -3.852 0.968 135 HD3 ARG 16 HD3 ARG 16 3.326 -2.722 0.000 136 HE ARG 16 HE ARG 16 5.779 -1.545 0.227 137 HH11 ARG 16 HH11 ARG 16 4.616 -4.624 -0.907 138 HH12 ARG 16 HH12 ARG 16 5.888 -4.824 -2.067 139 HH21 ARG 16 HH21 ARG 16 7.457 -1.796 -1.297 140 HH22 ARG 16 HH22 ARG 16 7.504 -3.215 -2.287 141 H GLY 17 H GLY 17 3.905 -4.318 5.655 142 HA2 GLY 17 HA2 GLY 17 6.467 -4.852 5.293 143 HA3 GLY 17 HA3 GLY 17 6.609 -3.384 6.249 144 H ARG 18 H ARG 18 5.554 -3.388 8.385 145 HA ARG 18 HA ARG 18 5.751 -6.060 9.598 146 HB2 ARG 18 HB2 ARG 18 6.411 -3.313 10.547 147 HB3 ARG 18 HB3 ARG 18 5.867 -4.486 11.739 148 HG2 ARG 18 HG2 ARG 18 7.709 -5.858 11.418 149 HG3 ARG 18 HG3 ARG 18 8.076 -5.160 9.840 150 HD2 ARG 18 HD2 ARG 18 9.710 -4.349 11.365 151 HD3 ARG 18 HD3 ARG 18 8.612 -3.014 11.018 152 HE ARG 18 HE ARG 18 7.734 -4.372 13.319 153 HH11 ARG 18 HH11 ARG 18 10.299 -2.284 12.233 154 HH12 ARG 18 HH12 ARG 18 10.573 -1.591 13.797 155 HH21 ARG 18 HH21 ARG 18 8.085 -3.467 15.383 156 HH22 ARG 18 HH22 ARG 18 9.314 -2.265 15.588 157 HN1 NH2 19 H1 NH2 19 4.020 -6.965 10.519 158 HN2 NH2 19 H2 NH2 19 2.515 -6.228 10.852 Start of MODEL 2 1 H PCA 1 H PCA 1 1.130 0.297 -0.679 2 HA PCA 1 HA PCA 1 1.414 2.496 -0.319 3 HB2 PCA 1 HB2 PCA 1 -1.102 3.607 0.123 4 HB3 PCA 1 HB3 PCA 1 -0.573 3.177 -1.513 5 HG2 PCA 1 HG2 PCA 1 -2.224 1.477 0.434 6 HG3 PCA 1 HG3 PCA 1 -2.511 1.751 -1.298 7 H CYS 2 H CYS 2 0.406 4.092 1.445 8 HA CYS 2 HA CYS 2 0.547 2.629 3.999 9 HB2 CYS 2 HB2 CYS 2 1.429 5.478 3.519 10 HB3 CYS 2 HB3 CYS 2 1.713 4.498 4.954 11 H ARG 3 H ARG 3 -0.548 3.645 5.829 12 HA ARG 3 HA ARG 3 -2.912 5.189 4.984 13 HB2 ARG 3 HB2 ARG 3 -2.658 2.785 6.720 14 HB3 ARG 3 HB3 ARG 3 -3.856 3.989 7.174 15 HG2 ARG 3 HG2 ARG 3 -3.794 3.036 4.357 16 HG3 ARG 3 HG3 ARG 3 -4.464 1.978 5.602 17 HD2 ARG 3 HD2 ARG 3 -6.269 3.239 4.701 18 HD3 ARG 3 HD3 ARG 3 -5.928 3.888 6.304 19 HE ARG 3 HE ARG 3 -5.317 5.875 5.337 20 HH11 ARG 3 HH11 ARG 3 -5.492 3.406 2.889 21 HH12 ARG 3 HH12 ARG 3 -5.306 4.516 1.572 22 HH21 ARG 3 HH21 ARG 3 -5.071 7.345 3.612 23 HH22 ARG 3 HH22 ARG 3 -5.067 6.756 1.984 24 H ARG 4 H ARG 4 -3.203 7.081 5.965 25 HA ARG 4 HA ARG 4 -1.577 7.673 8.341 26 HB2 ARG 4 HB2 ARG 4 -1.089 9.135 6.481 27 HB3 ARG 4 HB3 ARG 4 -2.796 9.501 6.270 28 HG2 ARG 4 HG2 ARG 4 -2.824 10.609 8.453 29 HG3 ARG 4 HG3 ARG 4 -1.105 10.258 8.642 30 HD2 ARG 4 HD2 ARG 4 -0.662 11.558 6.580 31 HD3 ARG 4 HD3 ARG 4 -2.372 11.976 6.512 32 HE ARG 4 HE ARG 4 -1.600 12.772 8.996 33 HH11 ARG 4 HH11 ARG 4 -0.458 13.405 5.768 34 HH12 ARG 4 HH12 ARG 4 0.121 14.995 6.145 35 HH21 ARG 4 HH21 ARG 4 -0.842 14.862 9.503 36 HH22 ARG 4 HH22 ARG 4 -0.098 15.822 8.270 37 H LEU 5 H LEU 5 -2.550 7.939 10.237 38 HA LEU 5 HA LEU 5 -5.411 8.631 10.269 39 HB2 LEU 5 HB2 LEU 5 -4.175 6.864 12.345 40 HB3 LEU 5 HB3 LEU 5 -5.876 7.067 11.933 41 HG LEU 5 HG LEU 5 -5.060 5.994 9.645 42 HD11 LEU 5 HD11 LEU 5 -3.465 4.075 10.565 43 HD12 LEU 5 HD12 LEU 5 -2.921 5.393 11.602 44 HD13 LEU 5 HD13 LEU 5 -2.843 5.562 9.848 45 HD21 LEU 5 HD21 LEU 5 -6.768 5.186 11.339 46 HD22 LEU 5 HD22 LEU 5 -5.464 4.240 12.054 47 HD23 LEU 5 HD23 LEU 5 -5.955 3.945 10.385 48 H CYS 6 H CYS 6 -6.011 10.204 11.653 49 HA CYS 6 HA CYS 6 -3.988 11.193 13.554 50 HB2 CYS 6 HB2 CYS 6 -5.817 12.739 11.721 51 HB3 CYS 6 HB3 CYS 6 -5.068 13.476 13.134 52 H TYR 7 H TYR 7 -4.626 11.255 15.602 53 HA TYR 7 HA TYR 7 -7.326 11.897 16.350 54 HB2 TYR 7 HB2 TYR 7 -7.127 9.325 15.763 55 HB3 TYR 7 HB3 TYR 7 -6.429 9.238 17.377 56 HD1 TYR 7 HD1 TYR 7 -7.888 8.699 19.072 57 HD2 TYR 7 HD2 TYR 7 -9.371 10.855 15.717 58 HE1 TYR 7 HE1 TYR 7 -10.145 8.652 20.047 59 HE2 TYR 7 HE2 TYR 7 -11.632 10.816 16.684 60 HH TYR 7 HH TYR 7 -12.744 8.912 18.686 61 H LYS 8 H LYS 8 -7.421 12.733 18.370 62 HA LYS 8 HA LYS 8 -6.653 13.698 20.285 63 HB2 LYS 8 HB2 LYS 8 -5.181 11.066 20.519 64 HB3 LYS 8 HB3 LYS 8 -5.458 12.201 21.834 65 HG2 LYS 8 HG2 LYS 8 -7.970 11.874 21.195 66 HG3 LYS 8 HG3 LYS 8 -7.377 10.382 20.463 67 HD2 LYS 8 HD2 LYS 8 -6.347 9.773 22.626 68 HD3 LYS 8 HD3 LYS 8 -7.043 11.230 23.340 69 HE2 LYS 8 HE2 LYS 8 -9.261 10.434 22.979 70 HE3 LYS 8 HE3 LYS 8 -8.683 9.087 21.999 71 HZ1 LYS 8 HZ1 LYS 8 -7.378 8.778 24.366 72 HZ2 LYS 8 HZ2 LYS 8 -8.752 7.921 23.877 73 HZ3 LYS 8 HZ3 LYS 8 -8.915 9.298 24.846 74 H GLN 9 H GLN 9 -5.236 14.449 17.992 75 HA GLN 9 HA GLN 9 -3.365 15.590 17.379 76 HB2 GLN 9 HB2 GLN 9 -2.444 15.380 20.241 77 HB3 GLN 9 HB3 GLN 9 -2.040 16.622 19.062 78 HG2 GLN 9 HG2 GLN 9 -4.301 17.469 19.123 79 HG3 GLN 9 HG3 GLN 9 -4.784 16.171 20.215 80 HE21 GLN 9 HE21 GLN 9 -4.841 19.102 20.526 81 HE22 GLN 9 HE22 GLN 9 -3.952 19.430 21.971 82 H ARG 10 H ARG 10 -3.401 12.732 17.200 83 HA ARG 10 HA ARG 10 -0.508 12.217 17.334 84 HB2 ARG 10 HB2 ARG 10 -1.868 10.989 19.101 85 HB3 ARG 10 HB3 ARG 10 -2.600 10.091 17.778 86 HG2 ARG 10 HG2 ARG 10 -0.079 9.639 17.147 87 HG3 ARG 10 HG3 ARG 10 0.159 9.961 18.866 88 HD2 ARG 10 HD2 ARG 10 -0.156 7.635 18.703 89 HD3 ARG 10 HD3 ARG 10 -1.690 8.277 19.288 90 HE ARG 10 HE ARG 10 -1.937 8.180 16.555 91 HH11 ARG 10 HH11 ARG 10 -1.263 5.896 19.095 92 HH12 ARG 10 HH12 ARG 10 -1.984 4.559 18.262 93 HH21 ARG 10 HH21 ARG 10 -2.886 6.427 15.448 94 HH22 ARG 10 HH22 ARG 10 -2.906 4.860 16.188 95 H CYS 11 H CYS 11 0.027 12.426 15.233 96 HA CYS 11 HA CYS 11 -1.548 10.911 13.259 97 HB2 CYS 11 HB2 CYS 11 0.221 13.334 12.866 98 HB3 CYS 11 HB3 CYS 11 -0.574 12.451 11.566 99 H VAL 12 H VAL 12 -0.610 9.264 12.230 100 HA VAL 12 HA VAL 12 2.299 9.138 12.018 101 HB VAL 12 HB VAL 12 2.224 6.707 12.740 102 HG11 VAL 12 HG11 VAL 12 2.670 7.234 14.988 103 HG12 VAL 12 HG12 VAL 12 3.081 8.694 14.084 104 HG13 VAL 12 HG13 VAL 12 1.559 8.603 14.973 105 HG21 VAL 12 HG21 VAL 12 -0.355 6.739 12.642 106 HG22 VAL 12 HG22 VAL 12 0.430 5.857 13.952 107 HG23 VAL 12 HG23 VAL 12 -0.253 7.456 14.250 108 H THR 13 H THR 13 3.053 7.724 10.389 109 HA THR 13 HA THR 13 0.970 6.928 8.463 110 HB THR 13 HB THR 13 3.669 7.091 7.373 111 HG1 THR 13 HG1 THR 13 2.530 9.586 8.051 112 HG21 THR 13 HG21 THR 13 2.535 8.376 5.642 113 HG22 THR 13 HG22 THR 13 1.096 8.500 6.654 114 HG23 THR 13 HG23 THR 13 1.608 6.929 6.037 115 H TYR 14 H TYR 14 0.614 4.806 8.725 116 HA TYR 14 HA TYR 14 2.906 3.020 9.133 117 HB2 TYR 14 HB2 TYR 14 -0.004 2.852 9.773 118 HB3 TYR 14 HB3 TYR 14 0.869 1.354 9.471 119 HD1 TYR 14 HD1 TYR 14 3.027 0.972 10.845 120 HD2 TYR 14 HD2 TYR 14 0.045 3.821 11.890 121 HE1 TYR 14 HE1 TYR 14 3.858 0.985 13.160 122 HE2 TYR 14 HE2 TYR 14 0.868 3.843 14.207 123 HH TYR 14 HH TYR 14 2.679 3.273 15.523 124 H CYS 15 H CYS 15 3.599 1.716 7.568 125 HA CYS 15 HA CYS 15 1.934 1.450 5.152 126 HB2 CYS 15 HB2 CYS 15 4.935 1.134 5.316 127 HB3 CYS 15 HB3 CYS 15 3.948 1.253 3.861 128 H ARG 16 H ARG 16 2.290 -0.584 3.911 129 HA ARG 16 HA ARG 16 1.651 -2.825 5.399 130 HB2 ARG 16 HB2 ARG 16 2.656 -2.400 2.620 131 HB3 ARG 16 HB3 ARG 16 2.598 -4.043 3.250 132 HG2 ARG 16 HG2 ARG 16 0.255 -2.154 3.130 133 HG3 ARG 16 HG3 ARG 16 0.592 -3.437 1.967 134 HD2 ARG 16 HD2 ARG 16 0.620 -4.971 4.062 135 HD3 ARG 16 HD3 ARG 16 -0.255 -3.648 4.829 136 HE ARG 16 HE ARG 16 -1.369 -4.500 2.313 137 HH11 ARG 16 HH11 ARG 16 -1.331 -4.984 5.760 138 HH12 ARG 16 HH12 ARG 16 -2.907 -5.701 5.807 139 HH21 ARG 16 HH21 ARG 16 -3.445 -5.444 2.362 140 HH22 ARG 16 HH22 ARG 16 -4.109 -5.963 3.874 141 H GLY 17 H GLY 17 2.762 -4.386 6.440 142 HA2 GLY 17 HA2 GLY 17 4.944 -5.694 6.304 143 HA3 GLY 17 HA3 GLY 17 5.700 -4.116 6.469 144 H ARG 18 H ARG 18 6.114 -3.372 8.456 145 HA ARG 18 HA ARG 18 5.906 -4.999 10.705 146 HB2 ARG 18 HB2 ARG 18 6.431 -2.073 10.316 147 HB3 ARG 18 HB3 ARG 18 6.253 -2.726 11.940 148 HG2 ARG 18 HG2 ARG 18 8.034 -4.457 11.114 149 HG3 ARG 18 HG3 ARG 18 8.397 -3.198 9.930 150 HD2 ARG 18 HD2 ARG 18 8.818 -1.605 11.694 151 HD3 ARG 18 HD3 ARG 18 8.321 -2.775 12.915 152 HE ARG 18 HE ARG 18 10.355 -4.029 11.644 153 HH11 ARG 18 HH11 ARG 18 10.017 -0.891 13.116 154 HH12 ARG 18 HH12 ARG 18 11.685 -0.780 13.569 155 HH21 ARG 18 HH21 ARG 18 12.554 -3.893 12.235 156 HH22 ARG 18 HH22 ARG 18 13.128 -2.487 13.066 157 HN1 NH2 19 H1 NH2 19 4.460 -5.202 12.347 158 HN2 NH2 19 H2 NH2 19 2.924 -4.459 12.434 Start of MODEL 3 1 H PCA 1 H PCA 1 1.302 0.002 -0.446 2 HA PCA 1 HA PCA 1 1.082 2.237 -0.391 3 HB2 PCA 1 HB2 PCA 1 -1.540 2.805 0.357 4 HB3 PCA 1 HB3 PCA 1 -1.162 2.264 -1.287 5 HG2 PCA 1 HG2 PCA 1 -2.044 0.552 1.099 6 HG3 PCA 1 HG3 PCA 1 -2.636 0.487 -0.576 7 H CYS 2 H CYS 2 -0.096 3.793 1.344 8 HA CYS 2 HA CYS 2 0.692 2.781 3.999 9 HB2 CYS 2 HB2 CYS 2 1.124 5.564 2.890 10 HB3 CYS 2 HB3 CYS 2 1.530 5.037 4.521 11 H ARG 3 H ARG 3 -0.280 4.001 5.818 12 HA ARG 3 HA ARG 3 -2.892 5.166 5.142 13 HB2 ARG 3 HB2 ARG 3 -2.299 2.824 6.881 14 HB3 ARG 3 HB3 ARG 3 -3.554 3.933 7.414 15 HG2 ARG 3 HG2 ARG 3 -4.433 3.624 4.964 16 HG3 ARG 3 HG3 ARG 3 -3.492 2.135 5.046 17 HD2 ARG 3 HD2 ARG 3 -4.825 1.220 6.674 18 HD3 ARG 3 HD3 ARG 3 -5.321 2.792 7.301 19 HE ARG 3 HE ARG 3 -7.079 2.778 5.837 20 HH11 ARG 3 HH11 ARG 3 -4.753 0.387 4.840 21 HH12 ARG 3 HH12 ARG 3 -5.772 -0.280 3.610 22 HH21 ARG 3 HH21 ARG 3 -8.431 1.906 4.220 23 HH22 ARG 3 HH22 ARG 3 -7.864 0.586 3.256 24 H ARG 4 H ARG 4 -3.342 7.002 6.192 25 HA ARG 4 HA ARG 4 -1.609 7.745 8.456 26 HB2 ARG 4 HB2 ARG 4 -1.177 9.193 6.593 27 HB3 ARG 4 HB3 ARG 4 -2.895 9.457 6.331 28 HG2 ARG 4 HG2 ARG 4 -3.093 10.865 8.161 29 HG3 ARG 4 HG3 ARG 4 -1.616 10.256 8.911 30 HD2 ARG 4 HD2 ARG 4 -1.574 11.721 6.291 31 HD3 ARG 4 HD3 ARG 4 -1.540 12.577 7.833 32 HE ARG 4 HE ARG 4 0.466 10.782 8.083 33 HH11 ARG 4 HH11 ARG 4 -0.342 13.140 5.652 34 HH12 ARG 4 HH12 ARG 4 1.304 13.419 5.189 35 HH21 ARG 4 HH21 ARG 4 2.637 11.142 7.483 36 HH22 ARG 4 HH22 ARG 4 2.998 12.281 6.231 37 H LEU 5 H LEU 5 -2.586 7.872 10.357 38 HA LEU 5 HA LEU 5 -5.453 8.545 10.426 39 HB2 LEU 5 HB2 LEU 5 -4.143 6.805 12.481 40 HB3 LEU 5 HB3 LEU 5 -5.857 6.978 12.108 41 HG LEU 5 HG LEU 5 -5.093 5.917 9.806 42 HD11 LEU 5 HD11 LEU 5 -2.682 5.916 10.964 43 HD12 LEU 5 HD12 LEU 5 -3.187 4.702 9.790 44 HD13 LEU 5 HD13 LEU 5 -3.267 4.347 11.515 45 HD21 LEU 5 HD21 LEU 5 -5.702 4.560 12.410 46 HD22 LEU 5 HD22 LEU 5 -5.498 3.643 10.917 47 HD23 LEU 5 HD23 LEU 5 -6.771 4.859 11.040 48 H CYS 6 H CYS 6 -5.865 10.364 11.478 49 HA CYS 6 HA CYS 6 -3.938 11.282 13.510 50 HB2 CYS 6 HB2 CYS 6 -5.649 12.809 11.558 51 HB3 CYS 6 HB3 CYS 6 -4.961 13.579 12.984 52 H TYR 7 H TYR 7 -4.636 11.459 15.535 53 HA TYR 7 HA TYR 7 -7.310 12.226 16.197 54 HB2 TYR 7 HB2 TYR 7 -7.251 9.639 15.624 55 HB3 TYR 7 HB3 TYR 7 -6.629 9.523 17.267 56 HD1 TYR 7 HD1 TYR 7 -8.184 9.106 18.910 57 HD2 TYR 7 HD2 TYR 7 -9.392 11.296 15.468 58 HE1 TYR 7 HE1 TYR 7 -10.478 9.214 19.790 59 HE2 TYR 7 HE2 TYR 7 -11.690 11.409 16.340 60 HH TYR 7 HH TYR 7 -12.479 10.516 19.558 61 H LYS 8 H LYS 8 -7.423 13.055 18.224 62 HA LYS 8 HA LYS 8 -6.652 13.980 20.158 63 HB2 LYS 8 HB2 LYS 8 -5.415 11.232 20.401 64 HB3 LYS 8 HB3 LYS 8 -5.529 12.394 21.716 65 HG2 LYS 8 HG2 LYS 8 -8.091 12.332 21.069 66 HG3 LYS 8 HG3 LYS 8 -7.642 10.741 20.449 67 HD2 LYS 8 HD2 LYS 8 -6.733 11.505 23.179 68 HD3 LYS 8 HD3 LYS 8 -8.430 11.078 22.949 69 HE2 LYS 8 HE2 LYS 8 -7.331 9.076 23.545 70 HE3 LYS 8 HE3 LYS 8 -7.607 8.977 21.806 71 HZ1 LYS 8 HZ1 LYS 8 -5.430 8.946 21.393 72 HZ2 LYS 8 HZ2 LYS 8 -5.236 8.564 23.028 73 HZ3 LYS 8 HZ3 LYS 8 -5.085 10.168 22.512 74 H GLN 9 H GLN 9 -5.128 14.650 17.915 75 HA GLN 9 HA GLN 9 -3.174 15.673 17.360 76 HB2 GLN 9 HB2 GLN 9 -2.380 15.398 20.256 77 HB3 GLN 9 HB3 GLN 9 -1.813 16.590 19.096 78 HG2 GLN 9 HG2 GLN 9 -3.981 17.639 19.046 79 HG3 GLN 9 HG3 GLN 9 -4.641 16.390 20.102 80 HE21 GLN 9 HE21 GLN 9 -3.432 16.157 22.218 81 HE22 GLN 9 HE22 GLN 9 -2.995 17.624 23.020 82 H ARG 10 H ARG 10 -3.382 12.823 17.166 83 HA ARG 10 HA ARG 10 -0.531 12.129 17.378 84 HB2 ARG 10 HB2 ARG 10 -2.029 10.983 19.096 85 HB3 ARG 10 HB3 ARG 10 -2.753 10.125 17.742 86 HG2 ARG 10 HG2 ARG 10 -0.367 9.401 17.167 87 HG3 ARG 10 HG3 ARG 10 0.044 9.944 18.797 88 HD2 ARG 10 HD2 ARG 10 -0.405 7.625 18.958 89 HD3 ARG 10 HD3 ARG 10 -1.805 8.453 19.634 90 HE ARG 10 HE ARG 10 -2.095 7.831 16.849 91 HH11 ARG 10 HH11 ARG 10 -2.425 6.604 20.090 92 HH12 ARG 10 HH12 ARG 10 -3.611 5.417 19.660 93 HH21 ARG 10 HH21 ARG 10 -3.656 6.272 16.270 94 HH22 ARG 10 HH22 ARG 10 -4.309 5.229 17.486 95 H CYS 11 H CYS 11 0.069 12.324 15.291 96 HA CYS 11 HA CYS 11 -1.535 10.906 13.268 97 HB2 CYS 11 HB2 CYS 11 0.348 13.253 12.966 98 HB3 CYS 11 HB3 CYS 11 -0.386 12.397 11.614 99 H VAL 12 H VAL 12 -0.657 9.224 12.240 100 HA VAL 12 HA VAL 12 2.246 8.933 12.123 101 HB VAL 12 HB VAL 12 2.020 6.508 12.805 102 HG11 VAL 12 HG11 VAL 12 2.525 6.992 14.997 103 HG12 VAL 12 HG12 VAL 12 2.774 8.564 14.236 104 HG13 VAL 12 HG13 VAL 12 1.284 8.238 15.123 105 HG21 VAL 12 HG21 VAL 12 -0.473 6.478 12.561 106 HG22 VAL 12 HG22 VAL 12 0.126 5.809 14.079 107 HG23 VAL 12 HG23 VAL 12 -0.568 7.429 14.044 108 H THR 13 H THR 13 2.977 7.525 10.488 109 HA THR 13 HA THR 13 0.915 6.825 8.501 110 HB THR 13 HB THR 13 3.627 6.998 7.446 111 HG1 THR 13 HG1 THR 13 4.127 8.772 8.505 112 HG21 THR 13 HG21 THR 13 1.600 6.884 6.069 113 HG22 THR 13 HG22 THR 13 2.512 8.360 5.747 114 HG23 THR 13 HG23 THR 13 1.056 8.421 6.742 115 H TYR 14 H TYR 14 0.547 4.702 8.671 116 HA TYR 14 HA TYR 14 2.809 2.889 9.110 117 HB2 TYR 14 HB2 TYR 14 -0.115 2.744 9.641 118 HB3 TYR 14 HB3 TYR 14 0.713 1.237 9.263 119 HD1 TYR 14 HD1 TYR 14 2.120 0.180 10.857 120 HD2 TYR 14 HD2 TYR 14 0.616 4.087 11.620 121 HE1 TYR 14 HE1 TYR 14 2.890 0.014 13.186 122 HE2 TYR 14 HE2 TYR 14 1.384 3.932 13.953 123 HH TYR 14 HH TYR 14 1.882 2.053 15.607 124 H CYS 15 H CYS 15 3.687 1.946 7.403 125 HA CYS 15 HA CYS 15 2.034 1.547 4.999 126 HB2 CYS 15 HB2 CYS 15 5.048 1.693 5.172 127 HB3 CYS 15 HB3 CYS 15 4.082 1.619 3.702 128 H ARG 16 H ARG 16 2.284 -0.402 3.801 129 HA ARG 16 HA ARG 16 2.527 -2.716 5.454 130 HB2 ARG 16 HB2 ARG 16 1.991 -3.975 3.436 131 HB3 ARG 16 HB3 ARG 16 0.916 -2.592 3.602 132 HG2 ARG 16 HG2 ARG 16 2.084 -1.386 1.909 133 HG3 ARG 16 HG3 ARG 16 3.360 -2.604 1.851 134 HD2 ARG 16 HD2 ARG 16 0.477 -2.956 1.041 135 HD3 ARG 16 HD3 ARG 16 1.877 -2.898 -0.029 136 HE ARG 16 HE ARG 16 2.288 -4.973 1.781 137 HH11 ARG 16 HH11 ARG 16 0.096 -4.141 -0.793 138 HH12 ARG 16 HH12 ARG 16 -0.218 -5.787 -1.234 139 HH21 ARG 16 HH21 ARG 16 1.882 -7.144 1.211 140 HH22 ARG 16 HH22 ARG 16 0.798 -7.495 -0.093 141 H GLY 17 H GLY 17 4.135 -4.213 5.584 142 HA2 GLY 17 HA2 GLY 17 6.075 -5.196 4.280 143 HA3 GLY 17 HA3 GLY 17 6.639 -3.536 4.174 144 H ARG 18 H ARG 18 8.522 -4.851 5.165 145 HA ARG 18 HA ARG 18 8.356 -5.558 7.916 146 HB2 ARG 18 HB2 ARG 18 10.080 -6.269 6.079 147 HB3 ARG 18 HB3 ARG 18 10.938 -4.820 6.589 148 HG2 ARG 18 HG2 ARG 18 10.070 -6.872 8.586 149 HG3 ARG 18 HG3 ARG 18 11.561 -7.068 7.662 150 HD2 ARG 18 HD2 ARG 18 12.246 -4.793 8.461 151 HD3 ARG 18 HD3 ARG 18 10.840 -4.814 9.526 152 HE ARG 18 HE ARG 18 12.149 -7.120 10.125 153 HH11 ARG 18 HH11 ARG 18 13.066 -3.763 9.998 154 HH12 ARG 18 HH12 ARG 18 14.264 -3.909 11.241 155 HH21 ARG 18 HH21 ARG 18 13.722 -7.325 11.762 156 HH22 ARG 18 HH22 ARG 18 14.637 -5.936 12.243 157 HN1 NH2 19 H1 NH2 19 8.015 -4.134 9.487 158 HN2 NH2 19 H2 NH2 19 8.681 -2.571 9.648 Start of MODEL 4 1 H PCA 1 H PCA 1 1.882 0.343 -0.525 2 HA PCA 1 HA PCA 1 0.462 2.078 -0.391 3 HB2 PCA 1 HB2 PCA 1 -1.967 1.104 0.563 4 HB3 PCA 1 HB3 PCA 1 -1.479 0.835 -1.119 5 HG2 PCA 1 HG2 PCA 1 -1.074 -1.035 1.276 6 HG3 PCA 1 HG3 PCA 1 -1.657 -1.447 -0.352 7 H CYS 2 H CYS 2 0.044 3.467 1.162 8 HA CYS 2 HA CYS 2 0.558 2.610 3.935 9 HB2 CYS 2 HB2 CYS 2 1.340 5.238 2.658 10 HB3 CYS 2 HB3 CYS 2 1.674 4.750 4.314 11 H ARG 3 H ARG 3 -0.440 3.891 5.606 12 HA ARG 3 HA ARG 3 -2.708 5.537 4.747 13 HB2 ARG 3 HB2 ARG 3 -2.821 3.004 6.321 14 HB3 ARG 3 HB3 ARG 3 -3.940 4.297 6.735 15 HG2 ARG 3 HG2 ARG 3 -4.426 4.287 4.163 16 HG3 ARG 3 HG3 ARG 3 -3.772 2.650 4.262 17 HD2 ARG 3 HD2 ARG 3 -6.003 2.249 4.631 18 HD3 ARG 3 HD3 ARG 3 -5.421 2.442 6.283 19 HE ARG 3 HE ARG 3 -6.227 4.947 5.362 20 HH11 ARG 3 HH11 ARG 3 -7.622 1.847 6.115 21 HH12 ARG 3 HH12 ARG 3 -9.164 2.503 6.556 22 HH21 ARG 3 HH21 ARG 3 -8.253 5.822 5.941 23 HH22 ARG 3 HH22 ARG 3 -9.522 4.763 6.457 24 H ARG 4 H ARG 4 -3.259 7.176 6.143 25 HA ARG 4 HA ARG 4 -1.532 7.479 8.511 26 HB2 ARG 4 HB2 ARG 4 -1.291 9.081 6.471 27 HB3 ARG 4 HB3 ARG 4 -2.776 9.803 7.078 28 HG2 ARG 4 HG2 ARG 4 -1.617 10.112 9.278 29 HG3 ARG 4 HG3 ARG 4 -0.125 9.604 8.482 30 HD2 ARG 4 HD2 ARG 4 -0.070 11.939 8.385 31 HD3 ARG 4 HD3 ARG 4 -0.618 11.447 6.784 32 HE ARG 4 HE ARG 4 -2.914 11.851 8.208 33 HH11 ARG 4 HH11 ARG 4 -0.113 13.771 7.439 34 HH12 ARG 4 HH12 ARG 4 -0.975 15.273 7.459 35 HH21 ARG 4 HH21 ARG 4 -4.060 13.824 8.237 36 HH22 ARG 4 HH22 ARG 4 -3.221 15.303 7.914 37 H LEU 5 H LEU 5 -2.464 7.887 10.437 38 HA LEU 5 HA LEU 5 -5.356 8.436 10.476 39 HB2 LEU 5 HB2 LEU 5 -3.971 6.724 12.516 40 HB3 LEU 5 HB3 LEU 5 -5.701 6.910 12.236 41 HG LEU 5 HG LEU 5 -5.054 5.845 9.892 42 HD11 LEU 5 HD11 LEU 5 -3.371 3.979 10.490 43 HD12 LEU 5 HD12 LEU 5 -2.828 5.093 11.745 44 HD13 LEU 5 HD13 LEU 5 -2.758 5.574 10.050 45 HD21 LEU 5 HD21 LEU 5 -6.308 4.997 12.202 46 HD22 LEU 5 HD22 LEU 5 -5.121 3.732 11.882 47 HD23 LEU 5 HD23 LEU 5 -6.305 4.163 10.648 48 H CYS 6 H CYS 6 -5.864 10.218 11.554 49 HA CYS 6 HA CYS 6 -3.956 11.233 13.560 50 HB2 CYS 6 HB2 CYS 6 -5.717 12.673 11.587 51 HB3 CYS 6 HB3 CYS 6 -5.083 13.485 13.014 52 H TYR 7 H TYR 7 -4.656 11.385 15.585 53 HA TYR 7 HA TYR 7 -7.354 12.065 16.250 54 HB2 TYR 7 HB2 TYR 7 -7.202 9.477 15.693 55 HB3 TYR 7 HB3 TYR 7 -6.575 9.395 17.335 56 HD1 TYR 7 HD1 TYR 7 -8.086 9.059 19.045 57 HD2 TYR 7 HD2 TYR 7 -9.428 10.926 15.464 58 HE1 TYR 7 HE1 TYR 7 -10.382 9.090 19.928 59 HE2 TYR 7 HE2 TYR 7 -11.727 10.962 16.338 60 HH TYR 7 HH TYR 7 -12.993 10.701 18.199 61 H LYS 8 H LYS 8 -7.501 12.887 18.280 62 HA LYS 8 HA LYS 8 -6.760 13.850 20.207 63 HB2 LYS 8 HB2 LYS 8 -5.438 11.143 20.434 64 HB3 LYS 8 HB3 LYS 8 -5.526 12.307 21.750 65 HG2 LYS 8 HG2 LYS 8 -7.949 12.188 21.724 66 HG3 LYS 8 HG3 LYS 8 -7.895 11.073 20.358 67 HD2 LYS 8 HD2 LYS 8 -8.204 9.721 22.264 68 HD3 LYS 8 HD3 LYS 8 -6.498 9.556 21.844 69 HE2 LYS 8 HE2 LYS 8 -6.050 11.397 23.525 70 HE3 LYS 8 HE3 LYS 8 -7.718 11.191 24.055 71 HZ1 LYS 8 HZ1 LYS 8 -7.276 8.971 24.707 72 HZ2 LYS 8 HZ2 LYS 8 -6.036 9.921 25.356 73 HZ3 LYS 8 HZ3 LYS 8 -5.746 8.977 23.982 74 H GLN 9 H GLN 9 -5.275 14.580 17.956 75 HA GLN 9 HA GLN 9 -3.371 15.686 17.390 76 HB2 GLN 9 HB2 GLN 9 -2.536 15.448 20.277 77 HB3 GLN 9 HB3 GLN 9 -2.052 16.673 19.111 78 HG2 GLN 9 HG2 GLN 9 -4.649 17.146 19.064 79 HG3 GLN 9 HG3 GLN 9 -4.564 16.416 20.667 80 HE21 GLN 9 HE21 GLN 9 -3.004 17.353 22.176 81 HE22 GLN 9 HE22 GLN 9 -2.699 19.053 22.105 82 H ARG 10 H ARG 10 -3.459 12.831 17.200 83 HA ARG 10 HA ARG 10 -0.579 12.258 17.397 84 HB2 ARG 10 HB2 ARG 10 -1.993 11.049 19.128 85 HB3 ARG 10 HB3 ARG 10 -2.727 10.177 17.790 86 HG2 ARG 10 HG2 ARG 10 -0.390 9.460 17.145 87 HG3 ARG 10 HG3 ARG 10 0.131 10.100 18.706 88 HD2 ARG 10 HD2 ARG 10 -1.236 8.557 19.888 89 HD3 ARG 10 HD3 ARG 10 -2.070 8.069 18.412 90 HE ARG 10 HE ARG 10 0.569 7.468 17.976 91 HH11 ARG 10 HH11 ARG 10 -1.824 6.612 20.355 92 HH12 ARG 10 HH12 ARG 10 -1.145 5.050 20.668 93 HH21 ARG 10 HH21 ARG 10 1.474 5.413 18.379 94 HH22 ARG 10 HH22 ARG 10 0.732 4.369 19.543 95 H CYS 11 H CYS 11 0.013 12.461 15.311 96 HA CYS 11 HA CYS 11 -1.550 10.990 13.291 97 HB2 CYS 11 HB2 CYS 11 0.252 13.401 12.997 98 HB3 CYS 11 HB3 CYS 11 -0.429 12.513 11.639 99 H VAL 12 H VAL 12 -0.627 9.327 12.274 100 HA VAL 12 HA VAL 12 2.281 9.127 12.137 101 HB VAL 12 HB VAL 12 2.144 6.704 12.850 102 HG11 VAL 12 HG11 VAL 12 2.532 7.210 15.102 103 HG12 VAL 12 HG12 VAL 12 2.936 8.701 14.247 104 HG13 VAL 12 HG13 VAL 12 1.393 8.556 15.089 105 HG21 VAL 12 HG21 VAL 12 -0.337 6.562 12.631 106 HG22 VAL 12 HG22 VAL 12 0.283 5.971 14.173 107 HG23 VAL 12 HG23 VAL 12 -0.473 7.561 14.078 108 H THR 13 H THR 13 3.041 7.704 10.520 109 HA THR 13 HA THR 13 0.984 6.933 8.554 110 HB THR 13 HB THR 13 3.681 7.139 7.475 111 HG1 THR 13 HG1 THR 13 2.469 9.501 8.519 112 HG21 THR 13 HG21 THR 13 1.694 6.988 6.083 113 HG22 THR 13 HG22 THR 13 2.509 8.527 5.803 114 HG23 THR 13 HG23 THR 13 1.054 8.468 6.798 115 H TYR 14 H TYR 14 0.667 4.804 8.649 116 HA TYR 14 HA TYR 14 2.998 3.048 9.033 117 HB2 TYR 14 HB2 TYR 14 0.157 2.879 9.893 118 HB3 TYR 14 HB3 TYR 14 0.956 1.372 9.462 119 HD1 TYR 14 HD1 TYR 14 3.545 1.403 10.490 120 HD2 TYR 14 HD2 TYR 14 0.096 3.248 12.161 121 HE1 TYR 14 HE1 TYR 14 4.582 1.309 12.717 122 HE2 TYR 14 HE2 TYR 14 1.123 3.161 14.394 123 HH TYR 14 HH TYR 14 3.046 1.518 15.471 124 H CYS 15 H CYS 15 3.611 1.756 7.426 125 HA CYS 15 HA CYS 15 1.839 1.519 5.089 126 HB2 CYS 15 HB2 CYS 15 4.846 1.217 5.248 127 HB3 CYS 15 HB3 CYS 15 3.878 1.094 3.783 128 H ARG 16 H ARG 16 1.661 -0.491 4.014 129 HA ARG 16 HA ARG 16 1.315 -2.712 5.651 130 HB2 ARG 16 HB2 ARG 16 1.544 -2.365 2.679 131 HB3 ARG 16 HB3 ARG 16 1.416 -3.975 3.374 132 HG2 ARG 16 HG2 ARG 16 -0.566 -1.830 4.041 133 HG3 ARG 16 HG3 ARG 16 -0.726 -2.822 2.590 134 HD2 ARG 16 HD2 ARG 16 -0.258 -4.194 5.184 135 HD3 ARG 16 HD3 ARG 16 -1.854 -3.504 4.888 136 HE ARG 16 HE ARG 16 -0.960 -5.087 2.694 137 HH11 ARG 16 HH11 ARG 16 -2.355 -5.257 5.880 138 HH12 ARG 16 HH12 ARG 16 -3.135 -6.778 5.598 139 HH21 ARG 16 HH21 ARG 16 -1.982 -7.091 2.313 140 HH22 ARG 16 HH22 ARG 16 -2.920 -7.821 3.570 141 H GLY 17 H GLY 17 2.496 -4.587 6.016 142 HA2 GLY 17 HA2 GLY 17 4.375 -6.021 5.671 143 HA3 GLY 17 HA3 GLY 17 5.251 -4.655 4.999 144 H ARG 18 H ARG 18 6.493 -3.413 6.311 145 HA ARG 18 HA ARG 18 7.224 -4.438 8.841 146 HB2 ARG 18 HB2 ARG 18 7.851 -1.830 7.459 147 HB3 ARG 18 HB3 ARG 18 8.535 -2.278 9.016 148 HG2 ARG 18 HG2 ARG 18 8.812 -4.163 6.731 149 HG3 ARG 18 HG3 ARG 18 9.833 -2.724 6.789 150 HD2 ARG 18 HD2 ARG 18 11.143 -4.241 7.914 151 HD3 ARG 18 HD3 ARG 18 10.267 -3.494 9.247 152 HE ARG 18 HE ARG 18 8.758 -5.666 8.472 153 HH11 ARG 18 HH11 ARG 18 11.981 -5.112 9.664 154 HH12 ARG 18 HH12 ARG 18 12.094 -6.651 10.453 155 HH21 ARG 18 HH21 ARG 18 8.894 -7.694 9.507 156 HH22 ARG 18 HH22 ARG 18 10.338 -8.120 10.362 157 HN1 NH2 19 H1 NH2 19 5.928 -1.190 8.128 158 HN2 NH2 19 H2 NH2 19 5.005 -0.999 9.552 Start of MODEL 5 1 H PCA 1 H PCA 1 1.217 -0.258 -0.449 2 HA PCA 1 HA PCA 1 1.320 1.986 -0.433 3 HB2 PCA 1 HB2 PCA 1 -1.247 2.940 0.074 4 HB3 PCA 1 HB3 PCA 1 -0.809 2.315 -1.527 5 HG2 PCA 1 HG2 PCA 1 -2.137 0.799 0.784 6 HG3 PCA 1 HG3 PCA 1 -2.582 0.786 -0.937 7 H CYS 2 H CYS 2 0.225 3.729 1.180 8 HA CYS 2 HA CYS 2 0.679 2.676 3.895 9 HB2 CYS 2 HB2 CYS 2 1.452 5.389 2.800 10 HB3 CYS 2 HB3 CYS 2 1.682 4.854 4.461 11 H ARG 3 H ARG 3 -0.309 3.993 5.632 12 HA ARG 3 HA ARG 3 -2.722 5.426 4.766 13 HB2 ARG 3 HB2 ARG 3 -2.539 3.011 6.504 14 HB3 ARG 3 HB3 ARG 3 -3.725 4.239 6.926 15 HG2 ARG 3 HG2 ARG 3 -4.362 4.030 4.383 16 HG3 ARG 3 HG3 ARG 3 -3.609 2.442 4.562 17 HD2 ARG 3 HD2 ARG 3 -5.900 2.118 5.013 18 HD3 ARG 3 HD3 ARG 3 -5.100 2.117 6.583 19 HE ARG 3 HE ARG 3 -5.877 4.712 6.187 20 HH11 ARG 3 HH11 ARG 3 -7.476 1.621 6.268 21 HH12 ARG 3 HH12 ARG 3 -8.975 2.265 6.855 22 HH21 ARG 3 HH21 ARG 3 -7.844 5.571 6.961 23 HH22 ARG 3 HH22 ARG 3 -9.182 4.512 7.248 24 H ARG 4 H ARG 4 -3.421 7.063 6.131 25 HA ARG 4 HA ARG 4 -1.573 7.740 8.324 26 HB2 ARG 4 HB2 ARG 4 -1.695 9.206 6.165 27 HB3 ARG 4 HB3 ARG 4 -3.190 9.805 6.874 28 HG2 ARG 4 HG2 ARG 4 -1.681 10.177 8.981 29 HG3 ARG 4 HG3 ARG 4 -0.380 10.156 7.790 30 HD2 ARG 4 HD2 ARG 4 -1.051 12.426 8.088 31 HD3 ARG 4 HD3 ARG 4 -1.637 11.898 6.510 32 HE ARG 4 HE ARG 4 -3.580 11.574 8.589 33 HH11 ARG 4 HH11 ARG 4 -2.183 13.832 6.338 34 HH12 ARG 4 HH12 ARG 4 -3.584 14.848 6.286 35 HH21 ARG 4 HH21 ARG 4 -5.431 12.906 8.531 36 HH22 ARG 4 HH22 ARG 4 -5.432 14.322 7.535 37 H LEU 5 H LEU 5 -2.421 7.934 10.294 38 HA LEU 5 HA LEU 5 -5.334 8.303 10.533 39 HB2 LEU 5 HB2 LEU 5 -3.634 6.650 12.388 40 HB3 LEU 5 HB3 LEU 5 -5.390 6.800 12.395 41 HG LEU 5 HG LEU 5 -4.080 5.687 9.964 42 HD11 LEU 5 HD11 LEU 5 -4.728 3.529 11.668 43 HD12 LEU 5 HD12 LEU 5 -3.652 4.602 12.561 44 HD13 LEU 5 HD13 LEU 5 -3.155 3.960 10.996 45 HD21 LEU 5 HD21 LEU 5 -6.167 4.223 10.171 46 HD22 LEU 5 HD22 LEU 5 -6.400 5.926 9.772 47 HD23 LEU 5 HD23 LEU 5 -6.685 5.358 11.418 48 H CYS 6 H CYS 6 -5.887 10.054 11.638 49 HA CYS 6 HA CYS 6 -3.956 11.166 13.568 50 HB2 CYS 6 HB2 CYS 6 -5.794 12.544 11.621 51 HB3 CYS 6 HB3 CYS 6 -5.146 13.383 13.027 52 H TYR 7 H TYR 7 -4.627 11.326 15.604 53 HA TYR 7 HA TYR 7 -7.332 11.928 16.306 54 HB2 TYR 7 HB2 TYR 7 -7.101 9.337 15.769 55 HB3 TYR 7 HB3 TYR 7 -6.468 9.295 17.411 56 HD1 TYR 7 HD1 TYR 7 -7.961 8.969 19.141 57 HD2 TYR 7 HD2 TYR 7 -9.375 10.684 15.514 58 HE1 TYR 7 HE1 TYR 7 -10.255 8.942 20.029 59 HE2 TYR 7 HE2 TYR 7 -11.673 10.664 16.391 60 HH TYR 7 HH TYR 7 -12.358 9.779 19.718 61 H LYS 8 H LYS 8 -7.469 12.764 18.331 62 HA LYS 8 HA LYS 8 -6.725 13.763 20.240 63 HB2 LYS 8 HB2 LYS 8 -5.377 11.069 20.446 64 HB3 LYS 8 HB3 LYS 8 -5.373 12.250 21.749 65 HG2 LYS 8 HG2 LYS 8 -7.952 12.193 21.461 66 HG3 LYS 8 HG3 LYS 8 -7.643 10.657 20.648 67 HD2 LYS 8 HD2 LYS 8 -6.428 11.212 23.326 68 HD3 LYS 8 HD3 LYS 8 -8.109 10.688 23.207 69 HE2 LYS 8 HE2 LYS 8 -7.537 8.618 22.348 70 HE3 LYS 8 HE3 LYS 8 -5.975 9.180 21.758 71 HZ1 LYS 8 HZ1 LYS 8 -5.850 7.709 23.731 72 HZ2 LYS 8 HZ2 LYS 8 -6.651 8.895 24.634 73 HZ3 LYS 8 HZ3 LYS 8 -5.129 9.223 23.970 74 H GLN 9 H GLN 9 -5.297 14.518 17.962 75 HA GLN 9 HA GLN 9 -3.433 15.670 17.357 76 HB2 GLN 9 HB2 GLN 9 -2.550 15.473 20.234 77 HB3 GLN 9 HB3 GLN 9 -2.107 16.699 19.054 78 HG2 GLN 9 HG2 GLN 9 -4.652 17.206 19.017 79 HG3 GLN 9 HG3 GLN 9 -4.658 16.357 20.562 80 HE21 GLN 9 HE21 GLN 9 -2.451 17.117 21.799 81 HE22 GLN 9 HE22 GLN 9 -2.404 18.828 22.031 82 H ARG 10 H ARG 10 -3.446 12.812 17.184 83 HA ARG 10 HA ARG 10 -0.550 12.318 17.335 84 HB2 ARG 10 HB2 ARG 10 -1.934 11.087 19.092 85 HB3 ARG 10 HB3 ARG 10 -2.613 10.163 17.758 86 HG2 ARG 10 HG2 ARG 10 -0.369 9.391 17.158 87 HG3 ARG 10 HG3 ARG 10 0.299 10.302 18.515 88 HD2 ARG 10 HD2 ARG 10 -0.005 7.907 19.026 89 HD3 ARG 10 HD3 ARG 10 -0.945 8.958 20.084 90 HE ARG 10 HE ARG 10 -2.469 8.097 17.841 91 HH11 ARG 10 HH11 ARG 10 -1.259 7.078 20.942 92 HH12 ARG 10 HH12 ARG 10 -2.525 5.923 21.202 93 HH21 ARG 10 HH21 ARG 10 -4.140 6.579 18.172 94 HH22 ARG 10 HH22 ARG 10 -4.162 5.640 19.626 95 H CYS 11 H CYS 11 0.018 12.495 15.245 96 HA CYS 11 HA CYS 11 -1.555 10.994 13.257 97 HB2 CYS 11 HB2 CYS 11 0.198 13.435 12.944 98 HB3 CYS 11 HB3 CYS 11 -0.436 12.516 11.582 99 H VAL 12 H VAL 12 -0.630 9.331 12.245 100 HA VAL 12 HA VAL 12 2.278 9.157 12.068 101 HB VAL 12 HB VAL 12 2.177 6.741 12.807 102 HG11 VAL 12 HG11 VAL 12 3.129 8.521 14.197 103 HG12 VAL 12 HG12 VAL 12 1.534 8.832 14.886 104 HG13 VAL 12 HG13 VAL 12 2.334 7.286 15.175 105 HG21 VAL 12 HG21 VAL 12 0.348 5.970 14.113 106 HG22 VAL 12 HG22 VAL 12 -0.410 7.562 14.115 107 HG23 VAL 12 HG23 VAL 12 -0.332 6.624 12.622 108 H THR 13 H THR 13 3.030 7.736 10.450 109 HA THR 13 HA THR 13 0.957 6.953 8.506 110 HB THR 13 HB THR 13 3.665 7.095 7.437 111 HG1 THR 13 HG1 THR 13 4.000 8.822 8.781 112 HG21 THR 13 HG21 THR 13 2.541 8.419 5.709 113 HG22 THR 13 HG22 THR 13 1.088 8.494 6.706 114 HG23 THR 13 HG23 THR 13 1.641 6.946 6.066 115 H TYR 14 H TYR 14 0.587 4.834 8.753 116 HA TYR 14 HA TYR 14 2.882 3.037 9.136 117 HB2 TYR 14 HB2 TYR 14 0.021 2.934 9.946 118 HB3 TYR 14 HB3 TYR 14 0.800 1.406 9.554 119 HD1 TYR 14 HD1 TYR 14 3.180 1.084 10.703 120 HD2 TYR 14 HD2 TYR 14 0.112 3.663 12.132 121 HE1 TYR 14 HE1 TYR 14 4.173 1.009 12.953 122 HE2 TYR 14 HE2 TYR 14 1.096 3.596 14.386 123 HH TYR 14 HH TYR 14 3.136 1.378 15.435 124 H CYS 15 H CYS 15 3.486 1.683 7.572 125 HA CYS 15 HA CYS 15 1.722 1.413 5.226 126 HB2 CYS 15 HB2 CYS 15 4.723 1.066 5.275 127 HB3 CYS 15 HB3 CYS 15 3.682 1.165 3.859 128 H ARG 16 H ARG 16 1.827 -0.632 4.065 129 HA ARG 16 HA ARG 16 1.710 -2.855 5.877 130 HB2 ARG 16 HB2 ARG 16 1.240 -2.535 2.923 131 HB3 ARG 16 HB3 ARG 16 1.244 -4.122 3.682 132 HG2 ARG 16 HG2 ARG 16 -0.479 -1.982 4.828 133 HG3 ARG 16 HG3 ARG 16 -0.984 -2.797 3.347 134 HD2 ARG 16 HD2 ARG 16 -1.961 -4.145 4.924 135 HD3 ARG 16 HD3 ARG 16 -0.410 -4.959 4.717 136 HE ARG 16 HE ARG 16 -0.047 -3.138 6.754 137 HH11 ARG 16 HH11 ARG 16 -2.097 -5.884 6.142 138 HH12 ARG 16 HH12 ARG 16 -2.231 -6.321 7.814 139 HH21 ARG 16 HH21 ARG 16 -0.215 -3.702 8.957 140 HH22 ARG 16 HH22 ARG 16 -1.163 -5.079 9.414 141 H GLY 17 H GLY 17 3.134 -4.492 6.147 142 HA2 GLY 17 HA2 GLY 17 5.655 -4.302 4.620 143 HA3 GLY 17 HA3 GLY 17 5.542 -4.869 6.280 144 H ARG 18 H ARG 18 6.411 -6.014 3.527 145 HA ARG 18 HA ARG 18 4.738 -8.411 3.472 146 HB2 ARG 18 HB2 ARG 18 5.268 -7.300 1.334 147 HB3 ARG 18 HB3 ARG 18 6.982 -7.561 1.633 148 HG2 ARG 18 HG2 ARG 18 6.269 -9.227 0.109 149 HG3 ARG 18 HG3 ARG 18 6.511 -10.019 1.666 150 HD2 ARG 18 HD2 ARG 18 4.085 -9.856 2.088 151 HD3 ARG 18 HD3 ARG 18 3.877 -9.143 0.489 152 HE ARG 18 HE ARG 18 5.199 -11.550 0.126 153 HH11 ARG 18 HH11 ARG 18 2.131 -10.455 1.354 154 HH12 ARG 18 HH12 ARG 18 1.287 -11.899 0.902 155 HH21 ARG 18 HH21 ARG 18 4.101 -13.457 -0.473 156 HH22 ARG 18 HH22 ARG 18 2.409 -13.606 -0.136 157 HN1 NH2 19 H1 NH2 19 5.317 -9.757 5.085 158 HN2 NH2 19 H2 NH2 19 6.880 -10.373 5.390 Start of MODEL 6 1 H PCA 1 H PCA 1 2.138 0.715 -0.592 2 HA PCA 1 HA PCA 1 0.465 2.196 -0.366 3 HB2 PCA 1 HB2 PCA 1 -1.719 0.840 0.705 4 HB3 PCA 1 HB3 PCA 1 -1.285 0.656 -1.003 5 HG2 PCA 1 HG2 PCA 1 -0.455 -1.127 1.349 6 HG3 PCA 1 HG3 PCA 1 -1.050 -1.626 -0.250 7 H CYS 2 H CYS 2 0.017 3.524 1.201 8 HA CYS 2 HA CYS 2 0.609 2.718 3.970 9 HB2 CYS 2 HB2 CYS 2 1.444 5.293 2.616 10 HB3 CYS 2 HB3 CYS 2 1.692 4.908 4.315 11 H ARG 3 H ARG 3 -0.490 3.857 5.613 12 HA ARG 3 HA ARG 3 -2.748 5.510 4.702 13 HB2 ARG 3 HB2 ARG 3 -4.093 4.415 6.550 14 HB3 ARG 3 HB3 ARG 3 -3.743 3.407 5.152 15 HG2 ARG 3 HG2 ARG 3 -2.101 2.182 6.325 16 HG3 ARG 3 HG3 ARG 3 -2.079 3.345 7.651 17 HD2 ARG 3 HD2 ARG 3 -4.574 2.721 7.922 18 HD3 ARG 3 HD3 ARG 3 -4.158 1.303 6.959 19 HE ARG 3 HE ARG 3 -2.386 1.688 9.171 20 HH11 ARG 3 HH11 ARG 3 -5.489 0.423 8.227 21 HH12 ARG 3 HH12 ARG 3 -5.566 -0.718 9.529 22 HH21 ARG 3 HH21 ARG 3 -2.477 0.192 10.889 23 HH22 ARG 3 HH22 ARG 3 -3.852 -0.848 11.044 24 H ARG 4 H ARG 4 -3.420 7.140 6.105 25 HA ARG 4 HA ARG 4 -1.576 7.683 8.340 26 HB2 ARG 4 HB2 ARG 4 -1.472 9.236 6.339 27 HB3 ARG 4 HB3 ARG 4 -3.099 9.754 6.761 28 HG2 ARG 4 HG2 ARG 4 -2.372 10.679 8.814 29 HG3 ARG 4 HG3 ARG 4 -0.788 9.915 8.674 30 HD2 ARG 4 HD2 ARG 4 -0.295 12.055 8.005 31 HD3 ARG 4 HD3 ARG 4 -0.659 11.298 6.454 32 HE ARG 4 HE ARG 4 -2.999 12.426 7.569 33 HH11 ARG 4 HH11 ARG 4 -0.008 13.308 6.019 34 HH12 ARG 4 HH12 ARG 4 -0.637 14.777 5.350 35 HH21 ARG 4 HH21 ARG 4 -3.837 14.359 6.695 36 HH22 ARG 4 HH22 ARG 4 -2.815 15.376 5.737 37 H LEU 5 H LEU 5 -2.428 7.889 10.311 38 HA LEU 5 HA LEU 5 -5.338 8.291 10.538 39 HB2 LEU 5 HB2 LEU 5 -3.654 6.631 12.402 40 HB3 LEU 5 HB3 LEU 5 -5.409 6.790 12.400 41 HG LEU 5 HG LEU 5 -4.098 5.668 9.976 42 HD11 LEU 5 HD11 LEU 5 -3.642 4.595 12.558 43 HD12 LEU 5 HD12 LEU 5 -3.206 3.914 10.990 44 HD13 LEU 5 HD13 LEU 5 -4.766 3.529 11.716 45 HD21 LEU 5 HD21 LEU 5 -6.671 6.128 10.668 46 HD22 LEU 5 HD22 LEU 5 -6.482 4.456 11.200 47 HD23 LEU 5 HD23 LEU 5 -6.158 4.889 9.520 48 H CYS 6 H CYS 6 -5.878 10.058 11.620 49 HA CYS 6 HA CYS 6 -3.950 11.161 13.559 50 HB2 CYS 6 HB2 CYS 6 -5.785 12.540 11.608 51 HB3 CYS 6 HB3 CYS 6 -5.136 13.379 13.013 52 H TYR 7 H TYR 7 -4.623 11.351 15.592 53 HA TYR 7 HA TYR 7 -7.328 11.952 16.293 54 HB2 TYR 7 HB2 TYR 7 -7.104 9.358 15.764 55 HB3 TYR 7 HB3 TYR 7 -6.469 9.320 17.405 56 HD1 TYR 7 HD1 TYR 7 -7.924 9.313 19.240 57 HD2 TYR 7 HD2 TYR 7 -9.411 10.401 15.405 58 HE1 TYR 7 HE1 TYR 7 -10.217 9.294 20.129 59 HE2 TYR 7 HE2 TYR 7 -11.707 10.386 16.284 60 HH TYR 7 HH TYR 7 -12.868 9.092 18.380 61 H LYS 8 H LYS 8 -7.461 12.798 18.313 62 HA LYS 8 HA LYS 8 -6.716 13.801 20.219 63 HB2 LYS 8 HB2 LYS 8 -5.402 11.093 20.428 64 HB3 LYS 8 HB3 LYS 8 -5.349 12.281 21.725 65 HG2 LYS 8 HG2 LYS 8 -7.788 12.257 21.851 66 HG3 LYS 8 HG3 LYS 8 -7.842 11.064 20.549 67 HD2 LYS 8 HD2 LYS 8 -6.202 10.489 22.973 68 HD3 LYS 8 HD3 LYS 8 -7.956 10.318 23.066 69 HE2 LYS 8 HE2 LYS 8 -7.978 8.683 21.356 70 HE3 LYS 8 HE3 LYS 8 -6.310 9.031 20.902 71 HZ1 LYS 8 HZ1 LYS 8 -6.624 6.966 22.231 72 HZ2 LYS 8 HZ2 LYS 8 -7.091 7.925 23.542 73 HZ3 LYS 8 HZ3 LYS 8 -5.529 8.063 22.908 74 H GLN 9 H GLN 9 -5.284 14.540 17.939 75 HA GLN 9 HA GLN 9 -3.414 15.685 17.332 76 HB2 GLN 9 HB2 GLN 9 -2.545 15.495 20.214 77 HB3 GLN 9 HB3 GLN 9 -2.079 16.707 19.030 78 HG2 GLN 9 HG2 GLN 9 -4.739 16.362 20.375 79 HG3 GLN 9 HG3 GLN 9 -3.632 17.730 20.477 80 HE21 GLN 9 HE21 GLN 9 -6.430 17.709 19.734 81 HE22 GLN 9 HE22 GLN 9 -6.518 18.362 18.138 82 H ARG 10 H ARG 10 -3.438 12.825 17.172 83 HA ARG 10 HA ARG 10 -0.543 12.322 17.327 84 HB2 ARG 10 HB2 ARG 10 -2.010 11.102 19.071 85 HB3 ARG 10 HB3 ARG 10 -2.566 10.133 17.714 86 HG2 ARG 10 HG2 ARG 10 0.013 9.827 17.303 87 HG3 ARG 10 HG3 ARG 10 0.097 10.214 19.022 88 HD2 ARG 10 HD2 ARG 10 -0.120 7.934 19.113 89 HD3 ARG 10 HD3 ARG 10 -1.812 8.426 19.197 90 HE ARG 10 HE ARG 10 -0.994 8.010 16.509 91 HH11 ARG 10 HH11 ARG 10 -1.904 6.332 19.422 92 HH12 ARG 10 HH12 ARG 10 -2.486 4.930 18.587 93 HH21 ARG 10 HH21 ARG 10 -1.758 6.169 15.400 94 HH22 ARG 10 HH22 ARG 10 -2.402 4.837 16.300 95 H CYS 11 H CYS 11 0.025 12.490 15.236 96 HA CYS 11 HA CYS 11 -1.550 10.984 13.254 97 HB2 CYS 11 HB2 CYS 11 0.208 13.420 12.929 98 HB3 CYS 11 HB3 CYS 11 -0.431 12.497 11.573 99 H VAL 12 H VAL 12 -0.625 9.315 12.248 100 HA VAL 12 HA VAL 12 2.283 9.137 12.074 101 HB VAL 12 HB VAL 12 2.176 6.724 12.822 102 HG11 VAL 12 HG11 VAL 12 1.419 8.268 15.209 103 HG12 VAL 12 HG12 VAL 12 2.891 7.358 14.861 104 HG13 VAL 12 HG13 VAL 12 2.688 8.987 14.216 105 HG21 VAL 12 HG21 VAL 12 -0.501 7.623 13.882 106 HG22 VAL 12 HG22 VAL 12 -0.212 6.375 12.669 107 HG23 VAL 12 HG23 VAL 12 0.317 6.127 14.333 108 H THR 13 H THR 13 3.034 7.737 10.448 109 HA THR 13 HA THR 13 0.963 6.943 8.509 110 HB THR 13 HB THR 13 3.673 7.072 7.445 111 HG1 THR 13 HG1 THR 13 4.019 9.228 7.713 112 HG21 THR 13 HG21 THR 13 2.559 8.394 5.710 113 HG22 THR 13 HG22 THR 13 1.106 8.481 6.705 114 HG23 THR 13 HG23 THR 13 1.648 6.928 6.072 115 H TYR 14 H TYR 14 0.582 4.827 8.761 116 HA TYR 14 HA TYR 14 2.857 3.020 9.187 117 HB2 TYR 14 HB2 TYR 14 -0.032 2.922 9.889 118 HB3 TYR 14 HB3 TYR 14 0.761 1.393 9.521 119 HD1 TYR 14 HD1 TYR 14 3.117 1.099 10.753 120 HD2 TYR 14 HD2 TYR 14 -0.048 3.608 12.089 121 HE1 TYR 14 HE1 TYR 14 4.024 1.016 13.038 122 HE2 TYR 14 HE2 TYR 14 0.850 3.532 14.377 123 HH TYR 14 HH TYR 14 3.781 1.673 15.141 124 H CYS 15 H CYS 15 3.537 1.722 7.615 125 HA CYS 15 HA CYS 15 1.841 1.435 5.223 126 HB2 CYS 15 HB2 CYS 15 4.853 1.234 5.416 127 HB3 CYS 15 HB3 CYS 15 3.898 1.135 3.941 128 H ARG 16 H ARG 16 2.200 -0.605 3.986 129 HA ARG 16 HA ARG 16 1.650 -2.841 5.568 130 HB2 ARG 16 HB2 ARG 16 2.302 -2.392 2.699 131 HB3 ARG 16 HB3 ARG 16 2.411 -4.038 3.310 132 HG2 ARG 16 HG2 ARG 16 -0.042 -2.414 3.821 133 HG3 ARG 16 HG3 ARG 16 0.200 -3.200 2.259 134 HD2 ARG 16 HD2 ARG 16 0.552 -4.770 4.776 135 HD3 ARG 16 HD3 ARG 16 -1.073 -4.435 4.180 136 HE ARG 16 HE ARG 16 0.281 -5.424 2.016 137 HH11 ARG 16 HH11 ARG 16 -0.416 -6.545 5.238 138 HH12 ARG 16 HH12 ARG 16 -0.426 -8.221 4.792 139 HH21 ARG 16 HH21 ARG 16 0.269 -7.624 1.418 140 HH22 ARG 16 HH22 ARG 16 -0.036 -8.832 2.620 141 H GLY 17 H GLY 17 2.866 -4.469 6.401 142 HA2 GLY 17 HA2 GLY 17 5.299 -5.435 5.727 143 HA3 GLY 17 HA3 GLY 17 5.707 -3.989 6.640 144 H ARG 18 H ARG 18 5.204 -3.889 8.862 145 HA ARG 18 HA ARG 18 4.288 -6.381 10.103 146 HB2 ARG 18 HB2 ARG 18 6.839 -6.238 9.982 147 HB3 ARG 18 HB3 ARG 18 6.709 -4.917 11.136 148 HG2 ARG 18 HG2 ARG 18 5.296 -6.675 12.487 149 HG3 ARG 18 HG3 ARG 18 6.214 -7.822 11.510 150 HD2 ARG 18 HD2 ARG 18 7.620 -7.610 13.301 151 HD3 ARG 18 HD3 ARG 18 8.242 -6.325 12.267 152 HE ARG 18 HE ARG 18 6.295 -5.177 13.860 153 HH11 ARG 18 HH11 ARG 18 9.350 -6.789 14.301 154 HH12 ARG 18 HH12 ARG 18 9.742 -5.928 15.752 155 HH21 ARG 18 HH21 ARG 18 6.800 -4.038 15.769 156 HH22 ARG 18 HH22 ARG 18 8.291 -4.364 16.587 157 HN1 NH2 19 H1 NH2 19 2.683 -5.924 11.445 158 HN2 NH2 19 H2 NH2 19 2.445 -4.500 12.357 Start of MODEL 7 1 H PCA 1 H PCA 1 0.996 -0.772 0.151 2 HA PCA 1 HA PCA 1 0.927 1.451 -0.169 3 HB2 PCA 1 HB2 PCA 1 -1.657 2.305 0.420 4 HB3 PCA 1 HB3 PCA 1 -1.301 1.475 -1.103 5 HG2 PCA 1 HG2 PCA 1 -2.321 0.245 1.514 6 HG3 PCA 1 HG3 PCA 1 -2.899 -0.058 -0.140 7 H CYS 2 H CYS 2 0.017 3.374 1.226 8 HA CYS 2 HA CYS 2 0.674 2.759 4.033 9 HB2 CYS 2 HB2 CYS 2 1.296 5.269 2.461 10 HB3 CYS 2 HB3 CYS 2 1.654 5.023 4.167 11 H ARG 3 H ARG 3 -0.437 3.856 5.661 12 HA ARG 3 HA ARG 3 -2.745 5.467 4.818 13 HB2 ARG 3 HB2 ARG 3 -2.734 2.959 6.434 14 HB3 ARG 3 HB3 ARG 3 -3.877 4.221 6.872 15 HG2 ARG 3 HG2 ARG 3 -4.408 4.156 4.289 16 HG3 ARG 3 HG3 ARG 3 -3.763 2.519 4.444 17 HD2 ARG 3 HD2 ARG 3 -6.026 2.211 4.834 18 HD3 ARG 3 HD3 ARG 3 -5.366 2.336 6.463 19 HE ARG 3 HE ARG 3 -6.550 4.274 6.755 20 HH11 ARG 3 HH11 ARG 3 -6.431 3.508 3.360 21 HH12 ARG 3 HH12 ARG 3 -7.550 4.751 2.908 22 HH21 ARG 3 HH21 ARG 3 -8.024 5.913 6.172 23 HH22 ARG 3 HH22 ARG 3 -8.455 6.119 4.508 24 H ARG 4 H ARG 4 -3.277 7.148 6.147 25 HA ARG 4 HA ARG 4 -1.548 7.538 8.505 26 HB2 ARG 4 HB2 ARG 4 -1.202 9.086 6.519 27 HB3 ARG 4 HB3 ARG 4 -2.800 9.734 6.859 28 HG2 ARG 4 HG2 ARG 4 -2.095 10.522 9.004 29 HG3 ARG 4 HG3 ARG 4 -0.539 9.705 8.845 30 HD2 ARG 4 HD2 ARG 4 0.205 11.195 7.201 31 HD3 ARG 4 HD3 ARG 4 -1.427 11.772 6.861 32 HE ARG 4 HE ARG 4 -0.623 12.342 9.538 33 HH11 ARG 4 HH11 ARG 4 -0.327 13.399 6.234 34 HH12 ARG 4 HH12 ARG 4 -0.011 15.051 6.656 35 HH21 ARG 4 HH21 ARG 4 -0.209 14.511 10.104 36 HH22 ARG 4 HH22 ARG 4 0.058 15.681 8.856 37 H LEU 5 H LEU 5 -2.499 7.881 10.420 38 HA LEU 5 HA LEU 5 -5.382 8.477 10.453 39 HB2 LEU 5 HB2 LEU 5 -4.079 6.795 12.557 40 HB3 LEU 5 HB3 LEU 5 -5.784 6.914 12.128 41 HG LEU 5 HG LEU 5 -4.923 5.836 9.869 42 HD11 LEU 5 HD11 LEU 5 -2.862 5.022 9.877 43 HD12 LEU 5 HD12 LEU 5 -3.176 4.135 11.367 44 HD13 LEU 5 HD13 LEU 5 -2.592 5.797 11.438 45 HD21 LEU 5 HD21 LEU 5 -5.922 3.917 10.572 46 HD22 LEU 5 HD22 LEU 5 -6.457 4.994 11.861 47 HD23 LEU 5 HD23 LEU 5 -5.087 3.915 12.125 48 H CYS 6 H CYS 6 -5.894 10.240 11.562 49 HA CYS 6 HA CYS 6 -3.967 11.250 13.550 50 HB2 CYS 6 HB2 CYS 6 -5.761 12.701 11.612 51 HB3 CYS 6 HB3 CYS 6 -5.093 13.505 13.031 52 H TYR 7 H TYR 7 -4.643 11.383 15.585 53 HA TYR 7 HA TYR 7 -7.345 12.046 16.277 54 HB2 TYR 7 HB2 TYR 7 -7.168 9.459 15.724 55 HB3 TYR 7 HB3 TYR 7 -6.517 9.387 17.357 56 HD1 TYR 7 HD1 TYR 7 -7.967 9.260 19.174 57 HD2 TYR 7 HD2 TYR 7 -9.449 10.657 15.438 58 HE1 TYR 7 HE1 TYR 7 -10.249 9.265 20.088 59 HE2 TYR 7 HE2 TYR 7 -11.736 10.667 16.342 60 HH TYR 7 HH TYR 7 -12.463 10.595 19.506 61 H LYS 8 H LYS 8 -7.471 12.886 18.297 62 HA LYS 8 HA LYS 8 -6.719 13.864 20.213 63 HB2 LYS 8 HB2 LYS 8 -5.481 11.121 20.407 64 HB3 LYS 8 HB3 LYS 8 -5.367 12.301 21.706 65 HG2 LYS 8 HG2 LYS 8 -7.967 12.387 21.461 66 HG3 LYS 8 HG3 LYS 8 -7.741 10.810 20.701 67 HD2 LYS 8 HD2 LYS 8 -6.982 9.834 22.641 68 HD3 LYS 8 HD3 LYS 8 -6.400 11.361 23.307 69 HE2 LYS 8 HE2 LYS 8 -9.321 10.751 22.923 70 HE3 LYS 8 HE3 LYS 8 -8.452 10.363 24.406 71 HZ1 LYS 8 HZ1 LYS 8 -9.605 12.500 24.532 72 HZ2 LYS 8 HZ2 LYS 8 -8.689 13.083 23.236 73 HZ3 LYS 8 HZ3 LYS 8 -7.933 12.685 24.696 74 H GLN 9 H GLN 9 -5.256 14.584 17.943 75 HA GLN 9 HA GLN 9 -3.361 15.695 17.353 76 HB2 GLN 9 HB2 GLN 9 -2.501 15.481 20.235 77 HB3 GLN 9 HB3 GLN 9 -2.031 16.700 19.058 78 HG2 GLN 9 HG2 GLN 9 -4.421 17.441 19.005 79 HG3 GLN 9 HG3 GLN 9 -4.718 16.348 20.357 80 HE21 GLN 9 HE21 GLN 9 -4.821 19.322 20.063 81 HE22 GLN 9 HE22 GLN 9 -3.841 19.924 21.353 82 H ARG 10 H ARG 10 -3.437 12.838 17.183 83 HA ARG 10 HA ARG 10 -0.553 12.279 17.359 84 HB2 ARG 10 HB2 ARG 10 -1.885 11.073 19.124 85 HB3 ARG 10 HB3 ARG 10 -2.719 10.227 17.826 86 HG2 ARG 10 HG2 ARG 10 -0.373 9.516 17.060 87 HG3 ARG 10 HG3 ARG 10 0.144 10.019 18.670 88 HD2 ARG 10 HD2 ARG 10 -0.353 7.621 18.581 89 HD3 ARG 10 HD3 ARG 10 -1.436 8.474 19.682 90 HE ARG 10 HE ARG 10 -2.504 8.187 17.035 91 HH11 ARG 10 HH11 ARG 10 -2.105 6.642 20.129 92 HH12 ARG 10 HH12 ARG 10 -3.481 5.606 19.937 93 HH21 ARG 10 HH21 ARG 10 -4.317 6.829 16.769 94 HH22 ARG 10 HH22 ARG 10 -4.737 5.713 18.024 95 H CYS 11 H CYS 11 0.025 12.456 15.270 96 HA CYS 11 HA CYS 11 -1.556 10.973 13.276 97 HB2 CYS 11 HB2 CYS 11 0.250 13.375 12.945 98 HB3 CYS 11 HB3 CYS 11 -0.447 12.479 11.599 99 H VAL 12 H VAL 12 -0.645 9.299 12.265 100 HA VAL 12 HA VAL 12 2.263 9.091 12.110 101 HB VAL 12 HB VAL 12 2.105 6.664 12.834 102 HG11 VAL 12 HG11 VAL 12 1.550 8.781 14.909 103 HG12 VAL 12 HG12 VAL 12 2.294 7.208 15.203 104 HG13 VAL 12 HG13 VAL 12 3.125 8.407 14.214 105 HG21 VAL 12 HG21 VAL 12 0.246 6.113 14.363 106 HG22 VAL 12 HG22 VAL 12 -0.535 7.633 13.926 107 HG23 VAL 12 HG23 VAL 12 -0.295 6.383 12.706 108 H THR 13 H THR 13 3.008 7.661 10.494 109 HA THR 13 HA THR 13 0.937 6.882 8.547 110 HB THR 13 HB THR 13 3.597 7.031 7.414 111 HG1 THR 13 HG1 THR 13 4.124 8.712 8.686 112 HG21 THR 13 HG21 THR 13 1.592 7.008 6.065 113 HG22 THR 13 HG22 THR 13 2.429 8.543 5.826 114 HG23 THR 13 HG23 THR 13 1.000 8.469 6.858 115 H TYR 14 H TYR 14 0.608 4.758 8.619 116 HA TYR 14 HA TYR 14 2.913 2.984 9.068 117 HB2 TYR 14 HB2 TYR 14 0.037 2.829 9.809 118 HB3 TYR 14 HB3 TYR 14 0.846 1.318 9.404 119 HD1 TYR 14 HD1 TYR 14 2.836 0.599 10.734 120 HD2 TYR 14 HD2 TYR 14 0.436 3.920 11.878 121 HE1 TYR 14 HE1 TYR 14 3.778 0.491 13.005 122 HE2 TYR 14 HE2 TYR 14 1.372 3.822 14.150 123 HH TYR 14 HH TYR 14 3.821 1.401 15.025 124 H CYS 15 H CYS 15 3.635 1.827 7.415 125 HA CYS 15 HA CYS 15 1.909 1.524 5.052 126 HB2 CYS 15 HB2 CYS 15 4.924 1.370 5.263 127 HB3 CYS 15 HB3 CYS 15 3.990 1.206 3.779 128 H ARG 16 H ARG 16 1.831 -0.477 3.955 129 HA ARG 16 HA ARG 16 1.607 -2.734 5.581 130 HB2 ARG 16 HB2 ARG 16 1.410 -4.007 3.469 131 HB3 ARG 16 HB3 ARG 16 0.410 -2.561 3.482 132 HG2 ARG 16 HG2 ARG 16 1.297 -2.397 1.396 133 HG3 ARG 16 HG3 ARG 16 2.524 -1.511 2.304 134 HD2 ARG 16 HD2 ARG 16 4.026 -3.296 2.246 135 HD3 ARG 16 HD3 ARG 16 2.765 -4.464 1.859 136 HE ARG 16 HE ARG 16 3.153 -2.467 -0.171 137 HH11 ARG 16 HH11 ARG 16 4.205 -5.553 1.051 138 HH12 ARG 16 HH12 ARG 16 4.830 -6.089 -0.472 139 HH21 ARG 16 HH21 ARG 16 3.974 -3.163 -2.183 140 HH22 ARG 16 HH22 ARG 16 4.699 -4.729 -2.311 141 H GLY 17 H GLY 17 2.836 -4.689 5.636 142 HA2 GLY 17 HA2 GLY 17 4.967 -5.717 4.683 143 HA3 GLY 17 HA3 GLY 17 5.712 -4.209 5.194 144 H ARG 18 H ARG 18 4.920 -3.705 7.631 145 HA ARG 18 HA ARG 18 5.457 -6.160 9.174 146 HB2 ARG 18 HB2 ARG 18 6.422 -3.366 9.813 147 HB3 ARG 18 HB3 ARG 18 6.743 -4.814 10.757 148 HG2 ARG 18 HG2 ARG 18 7.637 -4.423 7.911 149 HG3 ARG 18 HG3 ARG 18 8.635 -4.082 9.326 150 HD2 ARG 18 HD2 ARG 18 8.390 -6.431 10.031 151 HD3 ARG 18 HD3 ARG 18 7.457 -6.753 8.571 152 HE ARG 18 HE ARG 18 9.407 -6.767 7.357 153 HH11 ARG 18 HH11 ARG 18 10.014 -5.473 10.532 154 HH12 ARG 18 HH12 ARG 18 11.737 -5.482 10.347 155 HH21 ARG 18 HH21 ARG 18 11.673 -6.783 7.103 156 HH22 ARG 18 HH22 ARG 18 12.680 -6.227 8.397 157 HN1 NH2 19 H1 NH2 19 5.066 -5.414 11.683 158 HN2 NH2 19 H2 NH2 19 3.490 -4.833 11.994 Start of MODEL 8 1 H PCA 1 H PCA 1 1.210 -0.304 -0.465 2 HA PCA 1 HA PCA 1 0.992 1.931 -0.449 3 HB2 PCA 1 HB2 PCA 1 -1.673 2.511 0.111 4 HB3 PCA 1 HB3 PCA 1 -1.185 1.951 -1.496 5 HG2 PCA 1 HG2 PCA 1 -2.233 0.265 0.840 6 HG3 PCA 1 HG3 PCA 1 -2.710 0.185 -0.872 7 H CYS 2 H CYS 2 0.127 3.587 1.142 8 HA CYS 2 HA CYS 2 0.533 2.557 3.873 9 HB2 CYS 2 HB2 CYS 2 1.300 5.281 2.802 10 HB3 CYS 2 HB3 CYS 2 1.629 4.661 4.417 11 H ARG 3 H ARG 3 -0.370 4.014 5.591 12 HA ARG 3 HA ARG 3 -2.734 5.512 4.751 13 HB2 ARG 3 HB2 ARG 3 -4.228 4.334 6.193 14 HB3 ARG 3 HB3 ARG 3 -3.402 3.132 5.211 15 HG2 ARG 3 HG2 ARG 3 -1.841 2.753 7.119 16 HG3 ARG 3 HG3 ARG 3 -2.861 3.818 8.087 17 HD2 ARG 3 HD2 ARG 3 -4.720 2.346 7.893 18 HD3 ARG 3 HD3 ARG 3 -3.903 1.377 6.669 19 HE ARG 3 HE ARG 3 -2.262 1.151 8.795 20 HH11 ARG 3 HH11 ARG 3 -5.695 0.718 8.399 21 HH12 ARG 3 HH12 ARG 3 -5.818 -0.485 9.639 22 HH21 ARG 3 HH21 ARG 3 -2.412 -0.432 10.430 23 HH22 ARG 3 HH22 ARG 3 -3.951 -1.137 10.795 24 H ARG 4 H ARG 4 -3.316 7.156 6.127 25 HA ARG 4 HA ARG 4 -1.561 7.560 8.462 26 HB2 ARG 4 HB2 ARG 4 -1.149 9.138 6.581 27 HB3 ARG 4 HB3 ARG 4 -2.812 9.691 6.720 28 HG2 ARG 4 HG2 ARG 4 -2.410 10.597 8.887 29 HG3 ARG 4 HG3 ARG 4 -0.811 9.854 8.959 30 HD2 ARG 4 HD2 ARG 4 -0.015 11.271 7.188 31 HD3 ARG 4 HD3 ARG 4 -1.633 11.920 6.925 32 HE ARG 4 HE ARG 4 -0.706 12.351 9.593 33 HH11 ARG 4 HH11 ARG 4 -0.539 13.540 6.324 34 HH12 ARG 4 HH12 ARG 4 -0.163 15.164 6.797 35 HH21 ARG 4 HH21 ARG 4 -0.211 14.485 10.227 36 HH22 ARG 4 HH22 ARG 4 0.025 15.700 9.016 37 H LEU 5 H LEU 5 -2.492 7.927 10.386 38 HA LEU 5 HA LEU 5 -5.384 8.478 10.447 39 HB2 LEU 5 HB2 LEU 5 -4.046 6.793 12.526 40 HB3 LEU 5 HB3 LEU 5 -5.756 6.905 12.121 41 HG LEU 5 HG LEU 5 -4.893 5.854 9.838 42 HD11 LEU 5 HD11 LEU 5 -2.804 5.166 11.872 43 HD12 LEU 5 HD12 LEU 5 -2.601 5.685 10.198 44 HD13 LEU 5 HD13 LEU 5 -3.194 4.063 10.552 45 HD21 LEU 5 HD21 LEU 5 -5.310 3.585 10.936 46 HD22 LEU 5 HD22 LEU 5 -6.600 4.785 11.029 47 HD23 LEU 5 HD23 LEU 5 -5.563 4.493 12.427 48 H CYS 6 H CYS 6 -5.908 10.225 11.575 49 HA CYS 6 HA CYS 6 -3.976 11.237 13.560 50 HB2 CYS 6 HB2 CYS 6 -5.783 12.701 11.642 51 HB3 CYS 6 HB3 CYS 6 -5.087 13.493 13.051 52 H TYR 7 H TYR 7 -4.655 11.379 15.594 53 HA TYR 7 HA TYR 7 -7.356 12.027 16.287 54 HB2 TYR 7 HB2 TYR 7 -7.182 9.446 15.724 55 HB3 TYR 7 HB3 TYR 7 -6.525 9.364 17.354 56 HD1 TYR 7 HD1 TYR 7 -8.015 8.943 19.059 57 HD2 TYR 7 HD2 TYR 7 -9.418 10.931 15.568 58 HE1 TYR 7 HE1 TYR 7 -10.296 8.940 19.981 59 HE2 TYR 7 HE2 TYR 7 -11.702 10.934 16.481 60 HH TYR 7 HH TYR 7 -13.041 9.762 18.095 61 H LYS 8 H LYS 8 -7.483 12.861 18.309 62 HA LYS 8 HA LYS 8 -6.735 13.833 20.230 63 HB2 LYS 8 HB2 LYS 8 -5.408 11.126 20.447 64 HB3 LYS 8 HB3 LYS 8 -5.465 12.296 21.759 65 HG2 LYS 8 HG2 LYS 8 -7.832 12.141 21.903 66 HG3 LYS 8 HG3 LYS 8 -7.920 11.197 20.413 67 HD2 LYS 8 HD2 LYS 8 -6.791 9.344 21.471 68 HD3 LYS 8 HD3 LYS 8 -6.529 10.294 22.935 69 HE2 LYS 8 HE2 LYS 8 -9.225 9.533 21.815 70 HE3 LYS 8 HE3 LYS 8 -8.409 8.706 23.142 71 HZ1 LYS 8 HZ1 LYS 8 -8.412 11.351 23.854 72 HZ2 LYS 8 HZ2 LYS 8 -9.419 10.142 24.474 73 HZ3 LYS 8 HZ3 LYS 8 -9.947 11.103 23.187 74 H GLN 9 H GLN 9 -5.270 14.558 17.959 75 HA GLN 9 HA GLN 9 -3.375 15.672 17.375 76 HB2 GLN 9 HB2 GLN 9 -2.503 15.462 20.251 77 HB3 GLN 9 HB3 GLN 9 -2.067 16.694 19.075 78 HG2 GLN 9 HG2 GLN 9 -4.834 16.280 20.179 79 HG3 GLN 9 HG3 GLN 9 -3.679 17.474 20.767 80 HE21 GLN 9 HE21 GLN 9 -6.191 16.893 18.653 81 HE22 GLN 9 HE22 GLN 9 -6.019 18.286 17.645 82 H ARG 10 H ARG 10 -3.445 12.814 17.206 83 HA ARG 10 HA ARG 10 -0.561 12.262 17.389 84 HB2 ARG 10 HB2 ARG 10 -1.958 11.060 19.140 85 HB3 ARG 10 HB3 ARG 10 -2.687 10.168 17.811 86 HG2 ARG 10 HG2 ARG 10 -0.773 8.985 17.369 87 HG3 ARG 10 HG3 ARG 10 0.279 10.223 18.058 88 HD2 ARG 10 HD2 ARG 10 -0.350 9.612 20.284 89 HD3 ARG 10 HD3 ARG 10 -1.606 8.530 19.686 90 HE ARG 10 HE ARG 10 0.965 7.791 18.715 91 HH11 ARG 10 HH11 ARG 10 -1.112 7.640 21.505 92 HH12 ARG 10 HH12 ARG 10 -0.382 6.200 22.133 93 HH21 ARG 10 HH21 ARG 10 1.937 5.896 19.533 94 HH22 ARG 10 HH22 ARG 10 1.353 5.210 21.011 95 H CYS 11 H CYS 11 0.003 12.467 15.293 96 HA CYS 11 HA CYS 11 -1.555 10.956 13.301 97 HB2 CYS 11 HB2 CYS 11 0.224 13.376 12.946 98 HB3 CYS 11 HB3 CYS 11 -0.513 12.482 11.620 99 H VAL 12 H VAL 12 -0.614 9.297 12.294 100 HA VAL 12 HA VAL 12 2.296 9.146 12.124 101 HB VAL 12 HB VAL 12 2.208 6.729 12.864 102 HG11 VAL 12 HG11 VAL 12 1.575 8.853 14.909 103 HG12 VAL 12 HG12 VAL 12 2.313 7.288 15.250 104 HG13 VAL 12 HG13 VAL 12 3.169 8.471 14.262 105 HG21 VAL 12 HG21 VAL 12 -0.444 7.585 14.021 106 HG22 VAL 12 HG22 VAL 12 -0.226 6.450 12.689 107 HG23 VAL 12 HG23 VAL 12 0.367 6.044 14.298 108 H THR 13 H THR 13 3.061 7.722 10.510 109 HA THR 13 HA THR 13 0.997 6.909 8.570 110 HB THR 13 HB THR 13 3.666 7.089 7.449 111 HG1 THR 13 HG1 THR 13 2.552 9.529 8.405 112 HG21 THR 13 HG21 THR 13 1.677 7.006 6.082 113 HG22 THR 13 HG22 THR 13 2.478 8.556 5.833 114 HG23 THR 13 HG23 THR 13 1.043 8.460 6.854 115 H TYR 14 H TYR 14 0.693 4.782 8.609 116 HA TYR 14 HA TYR 14 3.024 3.035 9.044 117 HB2 TYR 14 HB2 TYR 14 0.174 2.859 9.879 118 HB3 TYR 14 HB3 TYR 14 0.988 1.353 9.468 119 HD1 TYR 14 HD1 TYR 14 2.768 0.480 10.855 120 HD2 TYR 14 HD2 TYR 14 0.887 4.175 11.810 121 HE1 TYR 14 HE1 TYR 14 3.779 0.409 13.094 122 HE2 TYR 14 HE2 TYR 14 1.895 4.115 14.053 123 HH TYR 14 HH TYR 14 3.088 1.493 15.463 124 H CYS 15 H CYS 15 3.678 1.800 7.415 125 HA CYS 15 HA CYS 15 1.898 1.502 5.090 126 HB2 CYS 15 HB2 CYS 15 4.912 1.260 5.211 127 HB3 CYS 15 HB3 CYS 15 3.921 1.172 3.758 128 H ARG 16 H ARG 16 2.463 -0.546 3.771 129 HA ARG 16 HA ARG 16 1.777 -2.788 5.319 130 HB2 ARG 16 HB2 ARG 16 2.240 -4.087 3.243 131 HB3 ARG 16 HB3 ARG 16 1.182 -2.705 2.991 132 HG2 ARG 16 HG2 ARG 16 2.948 -1.443 2.000 133 HG3 ARG 16 HG3 ARG 16 4.138 -2.672 2.434 134 HD2 ARG 16 HD2 ARG 16 1.875 -2.939 0.459 135 HD3 ARG 16 HD3 ARG 16 3.602 -2.896 0.102 136 HE ARG 16 HE ARG 16 3.263 -5.025 1.803 137 HH11 ARG 16 HH11 ARG 16 2.014 -4.071 -1.303 138 HH12 ARG 16 HH12 ARG 16 1.799 -5.696 -1.862 139 HH21 ARG 16 HH21 ARG 16 2.983 -7.169 1.078 140 HH22 ARG 16 HH22 ARG 16 2.349 -7.458 -0.507 141 H GLY 17 H GLY 17 2.948 -4.579 5.993 142 HA2 GLY 17 HA2 GLY 17 5.661 -5.061 5.424 143 HA3 GLY 17 HA3 GLY 17 5.562 -4.126 6.909 144 H ARG 18 H ARG 18 6.666 -6.647 6.903 145 HA ARG 18 HA ARG 18 4.895 -8.001 8.753 146 HB2 ARG 18 HB2 ARG 18 5.119 -10.187 7.611 147 HB3 ARG 18 HB3 ARG 18 4.210 -9.017 6.664 148 HG2 ARG 18 HG2 ARG 18 6.370 -8.539 5.433 149 HG3 ARG 18 HG3 ARG 18 7.021 -9.974 6.229 150 HD2 ARG 18 HD2 ARG 18 4.713 -9.798 4.305 151 HD3 ARG 18 HD3 ARG 18 6.233 -10.667 4.101 152 HE ARG 18 HE ARG 18 5.125 -11.815 6.298 153 HH11 ARG 18 HH11 ARG 18 4.009 -11.212 3.055 154 HH12 ARG 18 HH12 ARG 18 2.967 -12.596 3.017 155 HH21 ARG 18 HH21 ARG 18 3.757 -13.639 6.260 156 HH22 ARG 18 HH22 ARG 18 2.825 -13.975 4.841 157 HN1 NH2 19 H1 NH2 19 5.993 -9.775 9.902 158 HN2 NH2 19 H2 NH2 19 7.683 -9.734 10.144 Start of MODEL 9 1 H PCA 1 H PCA 1 1.934 0.096 -0.403 2 HA PCA 1 HA PCA 1 0.819 2.045 -0.350 3 HB2 PCA 1 HB2 PCA 1 -1.798 1.495 0.427 4 HB3 PCA 1 HB3 PCA 1 -1.248 1.146 -1.219 5 HG2 PCA 1 HG2 PCA 1 -1.328 -0.764 1.178 6 HG3 PCA 1 HG3 PCA 1 -1.859 -1.075 -0.490 7 H CYS 2 H CYS 2 0.160 3.469 1.218 8 HA CYS 2 HA CYS 2 0.600 2.558 3.988 9 HB2 CYS 2 HB2 CYS 2 1.408 5.206 2.768 10 HB3 CYS 2 HB3 CYS 2 1.662 4.723 4.443 11 H ARG 3 H ARG 3 -0.354 4.001 5.648 12 HA ARG 3 HA ARG 3 -2.680 5.521 4.733 13 HB2 ARG 3 HB2 ARG 3 -4.185 4.392 6.258 14 HB3 ARG 3 HB3 ARG 3 -3.458 3.213 5.176 15 HG2 ARG 3 HG2 ARG 3 -1.983 2.443 6.889 16 HG3 ARG 3 HG3 ARG 3 -2.471 3.753 7.965 17 HD2 ARG 3 HD2 ARG 3 -3.728 2.009 8.782 18 HD3 ARG 3 HD3 ARG 3 -4.856 2.743 7.643 19 HE ARG 3 HE ARG 3 -3.448 0.805 6.248 20 HH11 ARG 3 HH11 ARG 3 -5.638 0.968 8.947 21 HH12 ARG 3 HH12 ARG 3 -6.294 -0.613 8.679 22 HH21 ARG 3 HH21 ARG 3 -4.302 -1.278 5.882 23 HH22 ARG 3 HH22 ARG 3 -5.533 -1.891 6.936 24 H ARG 4 H ARG 4 -3.279 7.190 6.073 25 HA ARG 4 HA ARG 4 -1.535 7.639 8.405 26 HB2 ARG 4 HB2 ARG 4 -1.376 9.190 6.345 27 HB3 ARG 4 HB3 ARG 4 -2.922 9.830 6.884 28 HG2 ARG 4 HG2 ARG 4 -2.024 10.820 8.743 29 HG3 ARG 4 HG3 ARG 4 -0.680 9.679 8.834 30 HD2 ARG 4 HD2 ARG 4 0.182 10.726 6.698 31 HD3 ARG 4 HD3 ARG 4 -1.030 11.985 6.932 32 HE ARG 4 HE ARG 4 0.270 11.981 9.289 33 HH11 ARG 4 HH11 ARG 4 1.372 12.104 5.989 34 HH12 ARG 4 HH12 ARG 4 2.790 13.029 6.360 35 HH21 ARG 4 HH21 ARG 4 2.132 13.199 9.789 36 HH22 ARG 4 HH22 ARG 4 3.222 13.650 8.522 37 H LEU 5 H LEU 5 -2.460 7.922 10.339 38 HA LEU 5 HA LEU 5 -5.358 8.434 10.437 39 HB2 LEU 5 HB2 LEU 5 -3.855 6.652 12.342 40 HB3 LEU 5 HB3 LEU 5 -5.598 6.905 12.261 41 HG LEU 5 HG LEU 5 -4.225 5.758 9.880 42 HD11 LEU 5 HD11 LEU 5 -4.169 4.564 12.519 43 HD12 LEU 5 HD12 LEU 5 -3.368 4.060 11.032 44 HD13 LEU 5 HD13 LEU 5 -5.026 3.555 11.353 45 HD21 LEU 5 HD21 LEU 5 -6.821 4.925 11.126 46 HD22 LEU 5 HD22 LEU 5 -6.303 4.810 9.443 47 HD23 LEU 5 HD23 LEU 5 -6.713 6.380 10.134 48 H CYS 6 H CYS 6 -5.881 10.177 11.571 49 HA CYS 6 HA CYS 6 -3.956 11.181 13.565 50 HB2 CYS 6 HB2 CYS 6 -5.762 12.641 11.649 51 HB3 CYS 6 HB3 CYS 6 -5.107 13.431 13.080 52 H TYR 7 H TYR 7 -4.630 11.235 15.600 53 HA TYR 7 HA TYR 7 -7.342 11.868 16.303 54 HB2 TYR 7 HB2 TYR 7 -7.122 9.291 15.723 55 HB3 TYR 7 HB3 TYR 7 -6.466 9.214 17.355 56 HD1 TYR 7 HD1 TYR 7 -7.975 8.628 18.986 57 HD2 TYR 7 HD2 TYR 7 -9.358 10.865 15.641 58 HE1 TYR 7 HE1 TYR 7 -10.256 8.582 19.905 59 HE2 TYR 7 HE2 TYR 7 -11.642 10.826 16.552 60 HH TYR 7 HH TYR 7 -12.629 10.568 19.036 61 H LYS 8 H LYS 8 -7.491 12.665 18.343 62 HA LYS 8 HA LYS 8 -6.758 13.633 20.272 63 HB2 LYS 8 HB2 LYS 8 -5.303 10.990 20.472 64 HB3 LYS 8 HB3 LYS 8 -5.490 12.129 21.798 65 HG2 LYS 8 HG2 LYS 8 -7.975 11.895 21.513 66 HG3 LYS 8 HG3 LYS 8 -7.644 10.571 20.395 67 HD2 LYS 8 HD2 LYS 8 -6.605 10.660 23.222 68 HD3 LYS 8 HD3 LYS 8 -8.124 9.884 22.769 69 HE2 LYS 8 HE2 LYS 8 -6.892 8.427 21.216 70 HE3 LYS 8 HE3 LYS 8 -5.381 9.185 21.718 71 HZ1 LYS 8 HZ1 LYS 8 -6.112 8.459 24.058 72 HZ2 LYS 8 HZ2 LYS 8 -5.479 7.291 23.012 73 HZ3 LYS 8 HZ3 LYS 8 -7.150 7.394 23.252 74 H GLN 9 H GLN 9 -5.331 14.434 18.007 75 HA GLN 9 HA GLN 9 -3.473 15.612 17.427 76 HB2 GLN 9 HB2 GLN 9 -2.573 15.379 20.293 77 HB3 GLN 9 HB3 GLN 9 -2.179 16.641 19.134 78 HG2 GLN 9 HG2 GLN 9 -4.755 16.171 20.588 79 HG3 GLN 9 HG3 GLN 9 -3.734 17.608 20.579 80 HE21 GLN 9 HE21 GLN 9 -6.493 16.230 19.366 81 HE22 GLN 9 HE22 GLN 9 -6.753 17.275 18.015 82 H ARG 10 H ARG 10 -3.465 12.756 17.211 83 HA ARG 10 HA ARG 10 -0.564 12.283 17.363 84 HB2 ARG 10 HB2 ARG 10 -1.902 11.011 19.105 85 HB3 ARG 10 HB3 ARG 10 -2.637 10.129 17.772 86 HG2 ARG 10 HG2 ARG 10 -0.971 8.678 18.125 87 HG3 ARG 10 HG3 ARG 10 -0.011 9.828 17.192 88 HD2 ARG 10 HD2 ARG 10 0.694 10.915 19.272 89 HD3 ARG 10 HD3 ARG 10 -0.260 9.757 20.197 90 HE ARG 10 HE ARG 10 1.605 8.444 18.499 91 HH11 ARG 10 HH11 ARG 10 1.327 10.190 21.499 92 HH12 ARG 10 HH12 ARG 10 2.705 9.425 22.222 93 HH21 ARG 10 HH21 ARG 10 3.419 7.430 19.439 94 HH22 ARG 10 HH22 ARG 10 3.894 7.857 21.049 95 H CYS 11 H CYS 11 0.052 12.436 15.295 96 HA CYS 11 HA CYS 11 -1.518 10.977 13.271 97 HB2 CYS 11 HB2 CYS 11 0.243 13.416 12.984 98 HB3 CYS 11 HB3 CYS 11 -0.420 12.522 11.620 99 H VAL 12 H VAL 12 -0.580 9.328 12.246 100 HA VAL 12 HA VAL 12 2.331 9.169 12.087 101 HB VAL 12 HB VAL 12 2.214 6.733 12.786 102 HG11 VAL 12 HG11 VAL 12 1.608 8.795 14.903 103 HG12 VAL 12 HG12 VAL 12 2.424 7.249 15.147 104 HG13 VAL 12 HG13 VAL 12 3.190 8.508 14.180 105 HG21 VAL 12 HG21 VAL 12 -0.291 7.513 14.236 106 HG22 VAL 12 HG22 VAL 12 -0.353 6.772 12.636 107 HG23 VAL 12 HG23 VAL 12 0.388 5.904 13.981 108 H THR 13 H THR 13 3.098 7.761 10.461 109 HA THR 13 HA THR 13 1.054 7.060 8.461 110 HB THR 13 HB THR 13 3.796 7.043 7.482 111 HG1 THR 13 HG1 THR 13 2.868 9.632 8.055 112 HG21 THR 13 HG21 THR 13 2.814 8.469 5.742 113 HG22 THR 13 HG22 THR 13 1.335 8.611 6.695 114 HG23 THR 13 HG23 THR 13 1.818 7.046 6.044 115 H TYR 14 H TYR 14 0.552 4.965 8.687 116 HA TYR 14 HA TYR 14 2.692 3.033 9.217 117 HB2 TYR 14 HB2 TYR 14 -0.242 3.083 9.693 118 HB3 TYR 14 HB3 TYR 14 0.486 1.520 9.348 119 HD1 TYR 14 HD1 TYR 14 2.647 0.970 10.760 120 HD2 TYR 14 HD2 TYR 14 -0.309 3.815 11.886 121 HE1 TYR 14 HE1 TYR 14 3.372 0.785 13.103 122 HE2 TYR 14 HE2 TYR 14 0.408 3.640 14.231 123 HH TYR 14 HH TYR 14 2.953 2.807 15.321 124 H CYS 15 H CYS 15 3.407 1.689 7.695 125 HA CYS 15 HA CYS 15 1.883 1.510 5.179 126 HB2 CYS 15 HB2 CYS 15 4.874 1.261 5.569 127 HB3 CYS 15 HB3 CYS 15 4.020 1.167 4.032 128 H ARG 16 H ARG 16 2.206 -0.517 3.954 129 HA ARG 16 HA ARG 16 1.634 -2.766 5.557 130 HB2 ARG 16 HB2 ARG 16 2.375 -2.531 2.639 131 HB3 ARG 16 HB3 ARG 16 1.880 -4.038 3.396 132 HG2 ARG 16 HG2 ARG 16 0.138 -1.615 3.564 133 HG3 ARG 16 HG3 ARG 16 0.135 -2.632 2.121 134 HD2 ARG 16 HD2 ARG 16 -1.579 -3.533 3.401 135 HD3 ARG 16 HD3 ARG 16 -0.212 -4.583 3.769 136 HE ARG 16 HE ARG 16 -0.406 -2.432 5.621 137 HH11 ARG 16 HH11 ARG 16 -1.776 -5.522 4.790 138 HH12 ARG 16 HH12 ARG 16 -2.296 -5.872 6.405 139 HH21 ARG 16 HH21 ARG 16 -1.085 -2.882 7.752 140 HH22 ARG 16 HH22 ARG 16 -1.903 -4.369 8.088 141 H GLY 17 H GLY 17 2.841 -4.570 6.089 142 HA2 GLY 17 HA2 GLY 17 5.290 -5.388 5.220 143 HA3 GLY 17 HA3 GLY 17 5.670 -4.121 6.376 144 H ARG 18 H ARG 18 4.385 -4.374 8.517 145 HA ARG 18 HA ARG 18 4.488 -7.216 9.295 146 HB2 ARG 18 HB2 ARG 18 5.155 -6.406 11.560 147 HB3 ARG 18 HB3 ARG 18 6.340 -6.064 10.305 148 HG2 ARG 18 HG2 ARG 18 5.393 -3.756 10.156 149 HG3 ARG 18 HG3 ARG 18 4.407 -4.137 11.569 150 HD2 ARG 18 HD2 ARG 18 7.407 -4.007 11.378 151 HD3 ARG 18 HD3 ARG 18 6.339 -3.004 12.358 152 HE ARG 18 HE ARG 18 5.871 -5.512 13.274 153 HH11 ARG 18 HH11 ARG 18 8.751 -3.610 12.812 154 HH12 ARG 18 HH12 ARG 18 9.610 -4.356 14.119 155 HH21 ARG 18 HH21 ARG 18 6.993 -6.503 14.996 156 HH22 ARG 18 HH22 ARG 18 8.609 -6.002 15.359 157 HN1 NH2 19 H1 NH2 19 2.875 -4.117 9.713 158 HN2 NH2 19 H2 NH2 19 1.445 -4.682 10.454 Start of MODEL 10 1 H PCA 1 H PCA 1 1.265 -0.312 -0.351 2 HA PCA 1 HA PCA 1 1.190 1.932 -0.362 3 HB2 PCA 1 HB2 PCA 1 -1.439 2.687 0.161 4 HB3 PCA 1 HB3 PCA 1 -0.970 2.078 -1.436 5 HG2 PCA 1 HG2 PCA 1 -2.148 0.491 0.908 6 HG3 PCA 1 HG3 PCA 1 -2.610 0.420 -0.807 7 H CYS 2 H CYS 2 0.182 3.644 1.218 8 HA CYS 2 HA CYS 2 0.670 2.647 3.949 9 HB2 CYS 2 HB2 CYS 2 1.302 5.372 2.793 10 HB3 CYS 2 HB3 CYS 2 1.580 4.882 4.461 11 H ARG 3 H ARG 3 -0.260 4.155 5.658 12 HA ARG 3 HA ARG 3 -2.762 5.420 4.829 13 HB2 ARG 3 HB2 ARG 3 -3.967 4.252 6.694 14 HB3 ARG 3 HB3 ARG 3 -3.502 3.209 5.356 15 HG2 ARG 3 HG2 ARG 3 -1.873 2.129 6.589 16 HG3 ARG 3 HG3 ARG 3 -1.729 3.453 7.747 17 HD2 ARG 3 HD2 ARG 3 -2.909 1.962 9.011 18 HD3 ARG 3 HD3 ARG 3 -4.243 2.827 8.247 19 HE ARG 3 HE ARG 3 -3.720 0.757 6.552 20 HH11 ARG 3 HH11 ARG 3 -4.470 1.024 9.941 21 HH12 ARG 3 HH12 ARG 3 -5.267 -0.512 10.019 22 HH21 ARG 3 HH21 ARG 3 -4.768 -1.267 6.641 23 HH22 ARG 3 HH22 ARG 3 -5.435 -1.814 8.143 24 H ARG 4 H ARG 4 -3.360 7.137 6.074 25 HA ARG 4 HA ARG 4 -1.572 7.800 8.319 26 HB2 ARG 4 HB2 ARG 4 -1.623 9.254 6.172 27 HB3 ARG 4 HB3 ARG 4 -3.166 9.832 6.786 28 HG2 ARG 4 HG2 ARG 4 -2.195 10.860 8.627 29 HG3 ARG 4 HG3 ARG 4 -0.717 9.905 8.498 30 HD2 ARG 4 HD2 ARG 4 -0.369 11.076 6.254 31 HD3 ARG 4 HD3 ARG 4 -1.623 12.199 6.783 32 HE ARG 4 HE ARG 4 0.494 11.862 8.693 33 HH11 ARG 4 HH11 ARG 4 -0.544 13.586 5.853 34 HH12 ARG 4 HH12 ARG 4 0.479 14.953 6.149 35 HH21 ARG 4 HH21 ARG 4 1.845 13.657 9.095 36 HH22 ARG 4 HH22 ARG 4 1.837 14.992 7.993 37 H LEU 5 H LEU 5 -2.446 7.962 10.276 38 HA LEU 5 HA LEU 5 -5.353 8.388 10.486 39 HB2 LEU 5 HB2 LEU 5 -3.714 6.670 12.337 40 HB3 LEU 5 HB3 LEU 5 -5.467 6.859 12.321 41 HG LEU 5 HG LEU 5 -4.137 5.749 9.896 42 HD11 LEU 5 HD11 LEU 5 -3.291 3.977 10.916 43 HD12 LEU 5 HD12 LEU 5 -4.884 3.590 11.565 44 HD13 LEU 5 HD13 LEU 5 -3.784 4.621 12.482 45 HD21 LEU 5 HD21 LEU 5 -6.294 4.301 10.167 46 HD22 LEU 5 HD22 LEU 5 -6.406 5.956 9.566 47 HD23 LEU 5 HD23 LEU 5 -6.792 5.601 11.250 48 H CYS 6 H CYS 6 -5.866 10.152 11.585 49 HA CYS 6 HA CYS 6 -3.938 11.189 13.558 50 HB2 CYS 6 HB2 CYS 6 -5.734 12.629 11.616 51 HB3 CYS 6 HB3 CYS 6 -5.083 13.435 13.039 52 H TYR 7 H TYR 7 -4.624 11.376 15.590 53 HA TYR 7 HA TYR 7 -7.322 12.004 16.280 54 HB2 TYR 7 HB2 TYR 7 -7.146 9.419 15.711 55 HB3 TYR 7 HB3 TYR 7 -6.511 9.338 17.351 56 HD1 TYR 7 HD1 TYR 7 -8.018 8.954 19.052 57 HD2 TYR 7 HD2 TYR 7 -9.380 10.879 15.509 58 HE1 TYR 7 HE1 TYR 7 -10.311 8.960 19.943 59 HE2 TYR 7 HE2 TYR 7 -11.677 10.890 16.392 60 HH TYR 7 HH TYR 7 -12.451 9.399 19.516 61 H LYS 8 H LYS 8 -7.457 12.821 18.311 62 HA LYS 8 HA LYS 8 -6.708 13.784 20.237 63 HB2 LYS 8 HB2 LYS 8 -5.413 11.064 20.427 64 HB3 LYS 8 HB3 LYS 8 -5.407 12.228 21.744 65 HG2 LYS 8 HG2 LYS 8 -7.968 12.221 21.472 66 HG3 LYS 8 HG3 LYS 8 -7.711 10.728 20.568 67 HD2 LYS 8 HD2 LYS 8 -6.920 9.588 22.419 68 HD3 LYS 8 HD3 LYS 8 -6.453 11.069 23.257 69 HE2 LYS 8 HE2 LYS 8 -8.670 11.559 23.852 70 HE3 LYS 8 HE3 LYS 8 -9.326 10.425 22.673 71 HZ1 LYS 8 HZ1 LYS 8 -7.691 9.545 24.978 72 HZ2 LYS 8 HZ2 LYS 8 -8.678 8.602 23.981 73 HZ3 LYS 8 HZ3 LYS 8 -9.373 9.698 25.068 74 H GLN 9 H GLN 9 -5.245 14.531 17.977 75 HA GLN 9 HA GLN 9 -3.351 15.651 17.401 76 HB2 GLN 9 HB2 GLN 9 -2.492 15.407 20.281 77 HB3 GLN 9 HB3 GLN 9 -2.025 16.639 19.116 78 HG2 GLN 9 HG2 GLN 9 -4.607 17.122 19.086 79 HG3 GLN 9 HG3 GLN 9 -4.542 16.349 20.668 80 HE21 GLN 9 HE21 GLN 9 -4.202 19.213 18.995 81 HE22 GLN 9 HE22 GLN 9 -3.423 20.147 20.222 82 H ARG 10 H ARG 10 -3.422 12.795 17.201 83 HA ARG 10 HA ARG 10 -0.539 12.239 17.372 84 HB2 ARG 10 HB2 ARG 10 -2.111 11.021 19.067 85 HB3 ARG 10 HB3 ARG 10 -2.552 10.040 17.674 86 HG2 ARG 10 HG2 ARG 10 -0.163 9.477 17.367 87 HG3 ARG 10 HG3 ARG 10 0.201 10.372 18.844 88 HD2 ARG 10 HD2 ARG 10 -0.006 7.917 19.180 89 HD3 ARG 10 HD3 ARG 10 -1.126 8.867 20.156 90 HE ARG 10 HE ARG 10 -2.250 7.992 17.667 91 HH11 ARG 10 HH11 ARG 10 -1.609 7.110 20.973 92 HH12 ARG 10 HH12 ARG 10 -2.889 5.944 21.047 93 HH21 ARG 10 HH21 ARG 10 -3.938 6.458 17.752 94 HH22 ARG 10 HH22 ARG 10 -4.212 5.573 19.214 95 H CYS 11 H CYS 11 0.047 12.431 15.287 96 HA CYS 11 HA CYS 11 -1.535 10.976 13.273 97 HB2 CYS 11 HB2 CYS 11 0.263 13.387 12.993 98 HB3 CYS 11 HB3 CYS 11 -0.384 12.495 11.620 99 H VAL 12 H VAL 12 -0.630 9.305 12.253 100 HA VAL 12 HA VAL 12 2.277 9.087 12.096 101 HB VAL 12 HB VAL 12 2.128 6.666 12.812 102 HG11 VAL 12 HG11 VAL 12 1.566 8.822 14.841 103 HG12 VAL 12 HG12 VAL 12 2.179 7.214 15.225 104 HG13 VAL 12 HG13 VAL 12 3.145 8.316 14.244 105 HG21 VAL 12 HG21 VAL 12 -0.253 6.337 12.646 106 HG22 VAL 12 HG22 VAL 12 0.247 6.093 14.320 107 HG23 VAL 12 HG23 VAL 12 -0.547 7.595 13.847 108 H THR 13 H THR 13 3.017 7.677 10.465 109 HA THR 13 HA THR 13 0.949 6.952 8.496 110 HB THR 13 HB THR 13 3.667 7.029 7.454 111 HG1 THR 13 HG1 THR 13 3.942 9.265 7.648 112 HG21 THR 13 HG21 THR 13 1.649 6.963 6.066 113 HG22 THR 13 HG22 THR 13 2.600 8.412 5.735 114 HG23 THR 13 HG23 THR 13 1.143 8.520 6.722 115 H TYR 14 H TYR 14 0.521 4.842 8.718 116 HA TYR 14 HA TYR 14 2.727 2.978 9.209 117 HB2 TYR 14 HB2 TYR 14 -0.210 2.917 9.690 118 HB3 TYR 14 HB3 TYR 14 0.589 1.384 9.358 119 HD1 TYR 14 HD1 TYR 14 1.392 0.189 11.159 120 HD2 TYR 14 HD2 TYR 14 1.060 4.417 11.495 121 HE1 TYR 14 HE1 TYR 14 2.114 0.052 13.506 122 HE2 TYR 14 HE2 TYR 14 1.782 4.293 13.844 123 HH TYR 14 HH TYR 14 2.432 2.976 15.503 124 H CYS 15 H CYS 15 3.529 1.777 7.623 125 HA CYS 15 HA CYS 15 1.951 1.487 5.152 126 HB2 CYS 15 HB2 CYS 15 4.962 1.432 5.433 127 HB3 CYS 15 HB3 CYS 15 4.047 1.365 3.930 128 H ARG 16 H ARG 16 2.697 -0.485 3.838 129 HA ARG 16 HA ARG 16 2.022 -2.806 5.181 130 HB2 ARG 16 HB2 ARG 16 2.817 -4.017 3.224 131 HB3 ARG 16 HB3 ARG 16 1.961 -2.562 2.732 132 HG2 ARG 16 HG2 ARG 16 4.340 -1.510 2.677 133 HG3 ARG 16 HG3 ARG 16 4.870 -3.190 2.577 134 HD2 ARG 16 HD2 ARG 16 3.136 -3.384 0.676 135 HD3 ARG 16 HD3 ARG 16 3.187 -1.622 0.657 136 HE ARG 16 HE ARG 16 5.166 -3.406 -0.363 137 HH11 ARG 16 HH11 ARG 16 4.684 -0.278 1.087 138 HH12 ARG 16 HH12 ARG 16 6.116 0.409 0.392 139 HH21 ARG 16 HH21 ARG 16 7.051 -2.513 -1.285 140 HH22 ARG 16 HH22 ARG 16 7.461 -0.863 -0.958 141 H GLY 17 H GLY 17 3.109 -4.388 6.250 142 HA2 GLY 17 HA2 GLY 17 5.927 -3.816 6.875 143 HA3 GLY 17 HA3 GLY 17 4.832 -4.757 7.876 144 H ARG 18 H ARG 18 3.894 -6.731 6.553 145 HA ARG 18 HA ARG 18 6.213 -8.072 5.327 146 HB2 ARG 18 HB2 ARG 18 5.197 -10.193 6.141 147 HB3 ARG 18 HB3 ARG 18 5.662 -9.099 7.435 148 HG2 ARG 18 HG2 ARG 18 3.469 -8.588 7.972 149 HG3 ARG 18 HG3 ARG 18 2.862 -9.103 6.396 150 HD2 ARG 18 HD2 ARG 18 3.577 -11.444 7.038 151 HD3 ARG 18 HD3 ARG 18 3.822 -10.823 8.670 152 HE ARG 18 HE ARG 18 1.281 -10.073 8.051 153 HH11 ARG 18 HH11 ARG 18 2.996 -13.103 8.053 154 HH12 ARG 18 HH12 ARG 18 1.589 -14.048 8.410 155 HH21 ARG 18 HH21 ARG 18 -0.579 -11.307 8.521 156 HH22 ARG 18 HH22 ARG 18 -0.444 -13.027 8.674 157 HN1 NH2 19 H1 NH2 19 4.959 -6.698 3.514 158 HN2 NH2 19 H2 NH2 19 3.903 -7.604 2.526 Start of MODEL 11 1 H PCA 1 H PCA 1 1.339 -0.072 -0.520 2 HA PCA 1 HA PCA 1 0.903 2.131 -0.430 3 HB2 PCA 1 HB2 PCA 1 -1.796 2.427 0.193 4 HB3 PCA 1 HB3 PCA 1 -1.286 1.967 -1.440 5 HG2 PCA 1 HG2 PCA 1 -2.117 0.118 0.863 6 HG3 PCA 1 HG3 PCA 1 -2.618 0.041 -0.843 7 H CYS 2 H CYS 2 0.073 3.670 1.208 8 HA CYS 2 HA CYS 2 0.534 2.585 3.910 9 HB2 CYS 2 HB2 CYS 2 1.213 5.340 2.861 10 HB3 CYS 2 HB3 CYS 2 1.532 4.748 4.487 11 H ARG 3 H ARG 3 -0.408 3.942 5.677 12 HA ARG 3 HA ARG 3 -2.863 5.333 4.887 13 HB2 ARG 3 HB2 ARG 3 -4.079 4.137 6.731 14 HB3 ARG 3 HB3 ARG 3 -3.649 3.127 5.357 15 HG2 ARG 3 HG2 ARG 3 -1.928 2.058 6.547 16 HG3 ARG 3 HG3 ARG 3 -1.950 3.274 7.825 17 HD2 ARG 3 HD2 ARG 3 -3.984 2.479 8.691 18 HD3 ARG 3 HD3 ARG 3 -4.336 1.550 7.235 19 HE ARG 3 HE ARG 3 -1.998 0.510 8.274 20 HH11 ARG 3 HH11 ARG 3 -5.302 0.893 9.300 21 HH12 ARG 3 HH12 ARG 3 -5.290 -0.516 10.308 22 HH21 ARG 3 HH21 ARG 3 -1.969 -1.347 9.598 23 HH22 ARG 3 HH22 ARG 3 -3.392 -1.788 10.477 24 H ARG 4 H ARG 4 -3.284 7.112 6.063 25 HA ARG 4 HA ARG 4 -1.574 7.610 8.408 26 HB2 ARG 4 HB2 ARG 4 -1.095 9.143 6.592 27 HB3 ARG 4 HB3 ARG 4 -2.798 9.558 6.448 28 HG2 ARG 4 HG2 ARG 4 -2.785 10.847 8.356 29 HG3 ARG 4 HG3 ARG 4 -1.385 10.015 9.034 30 HD2 ARG 4 HD2 ARG 4 -0.076 11.620 8.240 31 HD3 ARG 4 HD3 ARG 4 -0.552 11.173 6.603 32 HE ARG 4 HE ARG 4 -1.462 13.444 8.118 33 HH11 ARG 4 HH11 ARG 4 -2.172 11.269 5.495 34 HH12 ARG 4 HH12 ARG 4 -3.224 12.381 4.685 35 HH21 ARG 4 HH21 ARG 4 -2.845 14.918 7.059 36 HH22 ARG 4 HH22 ARG 4 -3.605 14.457 5.575 37 H LEU 5 H LEU 5 -2.505 7.984 10.324 38 HA LEU 5 HA LEU 5 -5.387 8.580 10.388 39 HB2 LEU 5 HB2 LEU 5 -4.043 6.833 12.423 40 HB3 LEU 5 HB3 LEU 5 -5.767 7.042 12.120 41 HG LEU 5 HG LEU 5 -5.112 5.971 9.785 42 HD11 LEU 5 HD11 LEU 5 -3.435 4.053 10.735 43 HD12 LEU 5 HD12 LEU 5 -2.784 5.503 11.498 44 HD13 LEU 5 HD13 LEU 5 -2.940 5.426 9.744 45 HD21 LEU 5 HD21 LEU 5 -6.437 4.364 10.553 46 HD22 LEU 5 HD22 LEU 5 -6.317 5.100 12.151 47 HD23 LEU 5 HD23 LEU 5 -5.203 3.814 11.686 48 H CYS 6 H CYS 6 -5.926 10.275 11.601 49 HA CYS 6 HA CYS 6 -3.959 11.258 13.566 50 HB2 CYS 6 HB2 CYS 6 -5.693 12.776 11.625 51 HB3 CYS 6 HB3 CYS 6 -5.004 13.546 13.051 52 H TYR 7 H TYR 7 -4.657 11.458 15.591 53 HA TYR 7 HA TYR 7 -7.336 12.182 16.261 54 HB2 TYR 7 HB2 TYR 7 -7.344 9.637 15.662 55 HB3 TYR 7 HB3 TYR 7 -6.587 9.446 17.238 56 HD1 TYR 7 HD1 TYR 7 -8.127 8.621 18.744 57 HD2 TYR 7 HD2 TYR 7 -9.358 11.630 16.001 58 HE1 TYR 7 HE1 TYR 7 -10.339 8.687 19.818 59 HE2 TYR 7 HE2 TYR 7 -11.573 11.705 17.067 60 HH TYR 7 HH TYR 7 -12.236 10.536 20.014 61 H LYS 8 H LYS 8 -7.466 12.977 18.305 62 HA LYS 8 HA LYS 8 -6.704 13.893 20.246 63 HB2 LYS 8 HB2 LYS 8 -5.401 11.171 20.454 64 HB3 LYS 8 HB3 LYS 8 -5.551 12.313 21.784 65 HG2 LYS 8 HG2 LYS 8 -8.095 12.205 21.209 66 HG3 LYS 8 HG3 LYS 8 -7.651 10.680 20.442 67 HD2 LYS 8 HD2 LYS 8 -6.662 11.202 23.197 68 HD3 LYS 8 HD3 LYS 8 -8.370 10.809 22.990 69 HE2 LYS 8 HE2 LYS 8 -7.728 8.769 21.771 70 HE3 LYS 8 HE3 LYS 8 -6.030 9.158 22.039 71 HZ1 LYS 8 HZ1 LYS 8 -7.206 9.254 24.524 72 HZ2 LYS 8 HZ2 LYS 8 -6.196 8.035 23.929 73 HZ3 LYS 8 HZ3 LYS 8 -7.875 7.886 23.786 74 H GLN 9 H GLN 9 -5.195 14.600 17.992 75 HA GLN 9 HA GLN 9 -3.265 15.665 17.439 76 HB2 GLN 9 HB2 GLN 9 -2.436 15.400 20.326 77 HB3 GLN 9 HB3 GLN 9 -1.938 16.624 19.166 78 HG2 GLN 9 HG2 GLN 9 -4.387 17.320 19.103 79 HG3 GLN 9 HG3 GLN 9 -4.581 16.324 20.545 80 HE21 GLN 9 HE21 GLN 9 -4.916 17.826 22.068 81 HE22 GLN 9 HE22 GLN 9 -3.810 19.094 22.464 82 H ARG 10 H ARG 10 -3.414 12.813 17.237 83 HA ARG 10 HA ARG 10 -0.549 12.176 17.443 84 HB2 ARG 10 HB2 ARG 10 -1.922 10.986 19.179 85 HB3 ARG 10 HB3 ARG 10 -2.780 10.187 17.870 86 HG2 ARG 10 HG2 ARG 10 -0.594 9.270 17.094 87 HG3 ARG 10 HG3 ARG 10 0.137 9.940 18.554 88 HD2 ARG 10 HD2 ARG 10 -1.039 8.494 19.952 89 HD3 ARG 10 HD3 ARG 10 -2.249 8.137 18.720 90 HE ARG 10 HE ARG 10 0.052 7.168 17.657 91 HH11 ARG 10 HH11 ARG 10 -1.588 6.709 20.694 92 HH12 ARG 10 HH12 ARG 10 -1.014 5.089 20.909 93 HH21 ARG 10 HH21 ARG 10 0.815 5.035 17.929 94 HH22 ARG 10 HH22 ARG 10 0.353 4.139 19.335 95 H CYS 11 H CYS 11 0.045 12.382 15.357 96 HA CYS 11 HA CYS 11 -1.538 10.941 13.332 97 HB2 CYS 11 HB2 CYS 11 0.314 13.311 13.029 98 HB3 CYS 11 HB3 CYS 11 -0.421 12.451 11.680 99 H VAL 12 H VAL 12 -0.635 9.279 12.290 100 HA VAL 12 HA VAL 12 2.271 9.029 12.176 101 HB VAL 12 HB VAL 12 2.083 6.600 12.854 102 HG11 VAL 12 HG11 VAL 12 2.733 8.728 14.299 103 HG12 VAL 12 HG12 VAL 12 1.310 8.226 15.215 104 HG13 VAL 12 HG13 VAL 12 2.660 7.111 14.998 105 HG21 VAL 12 HG21 VAL 12 -0.514 7.472 14.105 106 HG22 VAL 12 HG22 VAL 12 -0.416 6.544 12.607 107 HG23 VAL 12 HG23 VAL 12 0.201 5.860 14.111 108 H THR 13 H THR 13 3.022 7.621 10.544 109 HA THR 13 HA THR 13 0.969 6.911 8.549 110 HB THR 13 HB THR 13 3.684 7.090 7.505 111 HG1 THR 13 HG1 THR 13 4.031 9.227 7.856 112 HG21 THR 13 HG21 THR 13 1.108 8.503 6.796 113 HG22 THR 13 HG22 THR 13 1.672 6.975 6.115 114 HG23 THR 13 HG23 THR 13 2.569 8.462 5.808 115 H TYR 14 H TYR 14 0.609 4.786 8.680 116 HA TYR 14 HA TYR 14 2.888 2.983 9.108 117 HB2 TYR 14 HB2 TYR 14 -0.028 2.817 9.705 118 HB3 TYR 14 HB3 TYR 14 0.822 1.318 9.346 119 HD1 TYR 14 HD1 TYR 14 2.896 0.769 10.740 120 HD2 TYR 14 HD2 TYR 14 0.083 3.765 11.842 121 HE1 TYR 14 HE1 TYR 14 3.708 0.670 13.059 122 HE2 TYR 14 HE2 TYR 14 0.887 3.675 14.164 123 HH TYR 14 HH TYR 14 2.696 1.220 15.388 124 H CYS 15 H CYS 15 3.610 1.729 7.517 125 HA CYS 15 HA CYS 15 1.960 1.477 5.089 126 HB2 CYS 15 HB2 CYS 15 4.978 1.452 5.295 127 HB3 CYS 15 HB3 CYS 15 4.039 1.328 3.810 128 H ARG 16 H ARG 16 1.669 -0.511 4.190 129 HA ARG 16 HA ARG 16 1.984 -2.788 5.834 130 HB2 ARG 16 HB2 ARG 16 1.449 -2.779 2.863 131 HB3 ARG 16 HB3 ARG 16 1.037 -4.039 4.017 132 HG2 ARG 16 HG2 ARG 16 -0.355 -2.122 5.140 133 HG3 ARG 16 HG3 ARG 16 -0.273 -1.415 3.525 134 HD2 ARG 16 HD2 ARG 16 -1.229 -3.448 2.576 135 HD3 ARG 16 HD3 ARG 16 -1.280 -4.182 4.177 136 HE ARG 16 HE ARG 16 -2.699 -1.769 4.256 137 HH11 ARG 16 HH11 ARG 16 -2.920 -4.945 2.844 138 HH12 ARG 16 HH12 ARG 16 -4.651 -4.946 2.800 139 HH21 ARG 16 HH21 ARG 16 -4.979 -1.760 4.202 140 HH22 ARG 16 HH22 ARG 16 -5.823 -3.135 3.572 141 H GLY 17 H GLY 17 3.304 -4.618 5.580 142 HA2 GLY 17 HA2 GLY 17 5.973 -4.034 4.721 143 HA3 GLY 17 HA3 GLY 17 5.398 -5.563 5.369 144 H ARG 18 H ARG 18 7.170 -4.962 3.072 145 HA ARG 18 HA ARG 18 5.584 -5.857 0.793 146 HB2 ARG 18 HB2 ARG 18 8.483 -5.034 1.022 147 HB3 ARG 18 HB3 ARG 18 7.712 -5.542 -0.474 148 HG2 ARG 18 HG2 ARG 18 6.013 -3.618 0.193 149 HG3 ARG 18 HG3 ARG 18 7.437 -3.015 1.043 150 HD2 ARG 18 HD2 ARG 18 8.395 -3.780 -1.445 151 HD3 ARG 18 HD3 ARG 18 6.837 -3.035 -1.792 152 HE ARG 18 HE ARG 18 7.773 -1.015 -1.318 153 HH11 ARG 18 HH11 ARG 18 9.669 -3.498 0.217 154 HH12 ARG 18 HH12 ARG 18 10.883 -2.401 0.788 155 HH21 ARG 18 HH21 ARG 18 9.364 0.440 -0.572 156 HH22 ARG 18 HH22 ARG 18 10.708 -0.161 0.340 157 HN1 NH2 19 H1 NH2 19 5.111 -7.988 1.204 158 HN2 NH2 19 H2 NH2 19 6.255 -9.253 1.301 Start of MODEL 12 1 H PCA 1 H PCA 1 1.847 0.311 -0.433 2 HA PCA 1 HA PCA 1 1.104 2.431 -0.399 3 HB2 PCA 1 HB2 PCA 1 -1.509 2.389 0.564 4 HB3 PCA 1 HB3 PCA 1 -1.146 1.889 -1.096 5 HG2 PCA 1 HG2 PCA 1 -1.398 0.110 1.388 6 HG3 PCA 1 HG3 PCA 1 -2.091 -0.156 -0.229 7 H CYS 2 H CYS 2 -0.179 3.779 1.376 8 HA CYS 2 HA CYS 2 0.752 2.977 4.041 9 HB2 CYS 2 HB2 CYS 2 1.320 5.622 2.689 10 HB3 CYS 2 HB3 CYS 2 1.578 5.314 4.404 11 H ARG 3 H ARG 3 -0.445 3.774 5.758 12 HA ARG 3 HA ARG 3 -2.913 5.205 5.021 13 HB2 ARG 3 HB2 ARG 3 -2.442 2.841 6.765 14 HB3 ARG 3 HB3 ARG 3 -3.677 3.986 7.268 15 HG2 ARG 3 HG2 ARG 3 -3.720 3.021 4.459 16 HG3 ARG 3 HG3 ARG 3 -4.245 1.922 5.738 17 HD2 ARG 3 HD2 ARG 3 -6.181 3.054 4.964 18 HD3 ARG 3 HD3 ARG 3 -5.777 3.745 6.533 19 HE ARG 3 HE ARG 3 -5.377 5.755 5.508 20 HH11 ARG 3 HH11 ARG 3 -5.507 3.242 3.102 21 HH12 ARG 3 HH12 ARG 3 -5.473 4.343 1.763 22 HH21 ARG 3 HH21 ARG 3 -5.331 7.213 3.754 23 HH22 ARG 3 HH22 ARG 3 -5.372 6.601 2.136 24 H ARG 4 H ARG 4 -3.385 7.027 6.096 25 HA ARG 4 HA ARG 4 -1.616 7.778 8.326 26 HB2 ARG 4 HB2 ARG 4 -1.434 9.236 6.367 27 HB3 ARG 4 HB3 ARG 4 -3.166 9.535 6.416 28 HG2 ARG 4 HG2 ARG 4 -2.837 10.525 8.695 29 HG3 ARG 4 HG3 ARG 4 -1.097 10.404 8.416 30 HD2 ARG 4 HD2 ARG 4 -1.527 11.718 6.271 31 HD3 ARG 4 HD3 ARG 4 -3.120 12.065 6.942 32 HE ARG 4 HE ARG 4 -2.143 13.597 8.319 33 HH11 ARG 4 HH11 ARG 4 0.303 11.386 7.200 34 HH12 ARG 4 HH12 ARG 4 1.610 12.259 7.929 35 HH21 ARG 4 HH21 ARG 4 -0.430 14.754 9.283 36 HH22 ARG 4 HH22 ARG 4 1.192 14.173 9.114 37 H LEU 5 H LEU 5 -2.482 7.888 10.284 38 HA LEU 5 HA LEU 5 -5.382 8.348 10.518 39 HB2 LEU 5 HB2 LEU 5 -3.722 6.666 12.381 40 HB3 LEU 5 HB3 LEU 5 -5.473 6.854 12.385 41 HG LEU 5 HG LEU 5 -4.193 5.706 9.958 42 HD11 LEU 5 HD11 LEU 5 -3.780 4.621 12.560 43 HD12 LEU 5 HD12 LEU 5 -3.283 3.975 10.996 44 HD13 LEU 5 HD13 LEU 5 -4.864 3.559 11.660 45 HD21 LEU 5 HD21 LEU 5 -6.618 6.177 10.102 46 HD22 LEU 5 HD22 LEU 5 -6.730 5.039 11.444 47 HD23 LEU 5 HD23 LEU 5 -6.257 4.471 9.842 48 H CYS 6 H CYS 6 -5.861 10.160 11.552 49 HA CYS 6 HA CYS 6 -3.926 11.218 13.506 50 HB2 CYS 6 HB2 CYS 6 -5.722 12.638 11.546 51 HB3 CYS 6 HB3 CYS 6 -5.030 13.464 12.939 52 H TYR 7 H TYR 7 -4.607 11.400 15.536 53 HA TYR 7 HA TYR 7 -7.298 12.095 16.216 54 HB2 TYR 7 HB2 TYR 7 -7.146 9.495 15.692 55 HB3 TYR 7 HB3 TYR 7 -6.529 9.442 17.338 56 HD1 TYR 7 HD1 TYR 7 -8.058 9.120 19.035 57 HD2 TYR 7 HD2 TYR 7 -9.362 10.966 15.429 58 HE1 TYR 7 HE1 TYR 7 -10.358 9.172 19.902 59 HE2 TYR 7 HE2 TYR 7 -11.666 11.024 16.288 60 HH TYR 7 HH TYR 7 -12.627 9.314 19.093 61 H LYS 8 H LYS 8 -7.416 12.952 18.230 62 HA LYS 8 HA LYS 8 -6.652 13.936 20.140 63 HB2 LYS 8 HB2 LYS 8 -5.407 11.195 20.377 64 HB3 LYS 8 HB3 LYS 8 -5.374 12.384 21.673 65 HG2 LYS 8 HG2 LYS 8 -7.899 12.425 21.519 66 HG3 LYS 8 HG3 LYS 8 -7.761 11.003 20.483 67 HD2 LYS 8 HD2 LYS 8 -8.022 9.997 22.525 68 HD3 LYS 8 HD3 LYS 8 -6.262 10.121 22.461 69 HE2 LYS 8 HE2 LYS 8 -6.848 10.885 24.602 70 HE3 LYS 8 HE3 LYS 8 -6.537 12.347 23.666 71 HZ1 LYS 8 HZ1 LYS 8 -8.988 11.419 24.865 72 HZ2 LYS 8 HZ2 LYS 8 -9.172 11.953 23.271 73 HZ3 LYS 8 HZ3 LYS 8 -8.518 12.987 24.438 74 H GLN 9 H GLN 9 -5.178 14.621 17.870 75 HA GLN 9 HA GLN 9 -3.266 15.701 17.277 76 HB2 GLN 9 HB2 GLN 9 -2.422 15.485 20.165 77 HB3 GLN 9 HB3 GLN 9 -1.911 16.681 18.981 78 HG2 GLN 9 HG2 GLN 9 -4.501 17.202 18.928 79 HG3 GLN 9 HG3 GLN 9 -4.423 16.507 20.546 80 HE21 GLN 9 HE21 GLN 9 -4.252 19.305 18.845 81 HE22 GLN 9 HE22 GLN 9 -3.367 20.276 19.967 82 H ARG 10 H ARG 10 -3.386 12.844 17.119 83 HA ARG 10 HA ARG 10 -0.512 12.240 17.297 84 HB2 ARG 10 HB2 ARG 10 -2.026 11.075 19.033 85 HB3 ARG 10 HB3 ARG 10 -2.616 10.126 17.676 86 HG2 ARG 10 HG2 ARG 10 -0.425 9.246 17.262 87 HG3 ARG 10 HG3 ARG 10 0.280 10.320 18.471 88 HD2 ARG 10 HD2 ARG 10 0.030 8.079 19.369 89 HD3 ARG 10 HD3 ARG 10 -1.035 9.202 20.213 90 HE ARG 10 HE ARG 10 -2.438 7.997 18.093 91 HH11 ARG 10 HH11 ARG 10 -1.092 7.238 21.213 92 HH12 ARG 10 HH12 ARG 10 -2.234 5.978 21.544 93 HH21 ARG 10 HH21 ARG 10 -3.947 6.340 18.518 94 HH22 ARG 10 HH22 ARG 10 -3.856 5.467 20.011 95 H CYS 11 H CYS 11 0.059 12.414 15.202 96 HA CYS 11 HA CYS 11 -1.538 10.936 13.218 97 HB2 CYS 11 HB2 CYS 11 0.274 13.332 12.887 98 HB3 CYS 11 HB3 CYS 11 -0.400 12.426 11.536 99 H VAL 12 H VAL 12 -0.644 9.249 12.218 100 HA VAL 12 HA VAL 12 2.262 9.017 12.049 101 HB VAL 12 HB VAL 12 2.097 6.600 12.794 102 HG11 VAL 12 HG11 VAL 12 1.462 8.584 14.965 103 HG12 VAL 12 HG12 VAL 12 2.460 7.132 15.075 104 HG13 VAL 12 HG13 VAL 12 3.020 8.522 14.142 105 HG21 VAL 12 HG21 VAL 12 -0.509 7.559 13.971 106 HG22 VAL 12 HG22 VAL 12 -0.348 6.411 12.642 107 HG23 VAL 12 HG23 VAL 12 0.246 5.989 14.247 108 H THR 13 H THR 13 2.989 7.580 10.437 109 HA THR 13 HA THR 13 0.909 6.834 8.488 110 HB THR 13 HB THR 13 3.618 6.890 7.426 111 HG1 THR 13 HG1 THR 13 2.528 9.368 8.314 112 HG21 THR 13 HG21 THR 13 1.089 8.374 6.700 113 HG22 THR 13 HG22 THR 13 1.602 6.818 6.046 114 HG23 THR 13 HG23 THR 13 2.541 8.270 5.707 115 H TYR 14 H TYR 14 0.477 4.728 8.752 116 HA TYR 14 HA TYR 14 2.688 2.867 9.244 117 HB2 TYR 14 HB2 TYR 14 -0.238 2.830 9.779 118 HB3 TYR 14 HB3 TYR 14 0.537 1.285 9.439 119 HD1 TYR 14 HD1 TYR 14 2.531 0.610 10.873 120 HD2 TYR 14 HD2 TYR 14 -0.082 3.806 11.905 121 HE1 TYR 14 HE1 TYR 14 3.304 0.481 13.205 122 HE2 TYR 14 HE2 TYR 14 0.684 3.686 14.239 123 HH TYR 14 HH TYR 14 3.347 2.389 15.238 124 H CYS 15 H CYS 15 3.576 1.981 7.510 125 HA CYS 15 HA CYS 15 1.897 1.488 5.145 126 HB2 CYS 15 HB2 CYS 15 4.916 1.563 5.254 127 HB3 CYS 15 HB3 CYS 15 3.898 1.569 3.818 128 H ARG 16 H ARG 16 1.675 -0.525 4.320 129 HA ARG 16 HA ARG 16 2.198 -2.756 5.967 130 HB2 ARG 16 HB2 ARG 16 1.526 -2.743 3.020 131 HB3 ARG 16 HB3 ARG 16 1.340 -4.097 4.126 132 HG2 ARG 16 HG2 ARG 16 -0.101 -1.491 4.515 133 HG3 ARG 16 HG3 ARG 16 -0.754 -2.808 3.537 134 HD2 ARG 16 HD2 ARG 16 -1.710 -3.291 5.558 135 HD3 ARG 16 HD3 ARG 16 -0.219 -4.226 5.686 136 HE ARG 16 HE ARG 16 0.424 -1.807 6.752 137 HH11 ARG 16 HH11 ARG 16 -2.079 -4.149 7.359 138 HH12 ARG 16 HH12 ARG 16 -2.215 -3.761 9.042 139 HH21 ARG 16 HH21 ARG 16 0.254 -1.285 8.966 140 HH22 ARG 16 HH22 ARG 16 -0.889 -2.131 9.955 141 H GLY 17 H GLY 17 3.446 -4.688 5.329 142 HA2 GLY 17 HA2 GLY 17 5.876 -3.983 3.807 143 HA3 GLY 17 HA3 GLY 17 5.977 -4.794 5.362 144 H ARG 18 H ARG 18 5.135 -6.959 5.538 145 HA ARG 18 HA ARG 18 5.458 -8.424 3.027 146 HB2 ARG 18 HB2 ARG 18 5.864 -10.371 4.372 147 HB3 ARG 18 HB3 ARG 18 6.816 -9.045 5.029 148 HG2 ARG 18 HG2 ARG 18 5.010 -8.700 6.723 149 HG3 ARG 18 HG3 ARG 18 4.259 -10.183 6.129 150 HD2 ARG 18 HD2 ARG 18 5.505 -11.023 7.856 151 HD3 ARG 18 HD3 ARG 18 6.664 -11.168 6.536 152 HE ARG 18 HE ARG 18 6.910 -8.664 7.858 153 HH11 ARG 18 HH11 ARG 18 7.684 -12.047 8.149 154 HH12 ARG 18 HH12 ARG 18 9.068 -11.778 9.155 155 HH21 ARG 18 HH21 ARG 18 8.731 -8.297 9.182 156 HH22 ARG 18 HH22 ARG 18 9.662 -9.644 9.742 157 HN1 NH2 19 H1 NH2 19 4.102 -10.596 3.092 158 HN2 NH2 19 H2 NH2 19 2.417 -10.416 3.297 Start of MODEL 13 1 H PCA 1 H PCA 1 0.982 -0.849 -0.055 2 HA PCA 1 HA PCA 1 0.862 1.377 -0.327 3 HB2 PCA 1 HB2 PCA 1 -1.735 2.162 0.308 4 HB3 PCA 1 HB3 PCA 1 -1.378 1.371 -1.237 5 HG2 PCA 1 HG2 PCA 1 -2.341 0.064 1.364 6 HG3 PCA 1 HG3 PCA 1 -2.932 -0.217 -0.291 7 H CYS 2 H CYS 2 -0.152 3.239 1.134 8 HA CYS 2 HA CYS 2 0.416 2.568 3.944 9 HB2 CYS 2 HB2 CYS 2 1.358 5.054 2.499 10 HB3 CYS 2 HB3 CYS 2 1.673 4.644 4.181 11 H ARG 3 H ARG 3 -0.529 3.988 5.514 12 HA ARG 3 HA ARG 3 -2.616 5.792 4.551 13 HB2 ARG 3 HB2 ARG 3 -4.317 4.787 5.978 14 HB3 ARG 3 HB3 ARG 3 -3.713 3.609 4.821 15 HG2 ARG 3 HG2 ARG 3 -2.519 3.741 7.552 16 HG3 ARG 3 HG3 ARG 3 -4.073 2.939 7.305 17 HD2 ARG 3 HD2 ARG 3 -2.921 1.639 5.444 18 HD3 ARG 3 HD3 ARG 3 -1.405 2.259 6.098 19 HE ARG 3 HE ARG 3 -1.591 0.778 7.832 20 HH11 ARG 3 HH11 ARG 3 -4.672 1.051 6.233 21 HH12 ARG 3 HH12 ARG 3 -5.397 -0.244 7.125 22 HH21 ARG 3 HH21 ARG 3 -2.535 -0.931 9.012 23 HH22 ARG 3 HH22 ARG 3 -4.182 -1.371 8.707 24 H ARG 4 H ARG 4 -3.302 7.335 6.090 25 HA ARG 4 HA ARG 4 -1.530 7.557 8.435 26 HB2 ARG 4 HB2 ARG 4 -1.096 9.249 6.667 27 HB3 ARG 4 HB3 ARG 4 -2.752 9.815 6.838 28 HG2 ARG 4 HG2 ARG 4 -2.179 10.236 9.284 29 HG3 ARG 4 HG3 ARG 4 -0.496 10.021 8.802 30 HD2 ARG 4 HD2 ARG 4 -1.044 11.769 6.977 31 HD3 ARG 4 HD3 ARG 4 -2.441 12.146 7.984 32 HE ARG 4 HE ARG 4 -1.042 13.166 9.485 33 HH11 ARG 4 HH11 ARG 4 0.842 11.232 7.289 34 HH12 ARG 4 HH12 ARG 4 2.364 11.838 7.853 35 HH21 ARG 4 HH21 ARG 4 0.955 13.974 10.237 36 HH22 ARG 4 HH22 ARG 4 2.426 13.397 9.531 37 H LEU 5 H LEU 5 -2.437 7.877 10.389 38 HA LEU 5 HA LEU 5 -5.341 8.366 10.485 39 HB2 LEU 5 HB2 LEU 5 -3.915 6.726 12.544 40 HB3 LEU 5 HB3 LEU 5 -5.636 6.781 12.167 41 HG LEU 5 HG LEU 5 -4.775 5.764 9.867 42 HD11 LEU 5 HD11 LEU 5 -2.460 5.715 10.240 43 HD12 LEU 5 HD12 LEU 5 -2.996 4.053 10.486 44 HD13 LEU 5 HD13 LEU 5 -2.649 5.082 11.876 45 HD21 LEU 5 HD21 LEU 5 -5.995 4.794 12.215 46 HD22 LEU 5 HD22 LEU 5 -4.811 3.584 11.718 47 HD23 LEU 5 HD23 LEU 5 -6.063 4.110 10.591 48 H CYS 6 H CYS 6 -5.890 10.123 11.584 49 HA CYS 6 HA CYS 6 -3.983 11.188 13.564 50 HB2 CYS 6 HB2 CYS 6 -5.849 12.593 11.659 51 HB3 CYS 6 HB3 CYS 6 -5.161 13.407 13.060 52 H TYR 7 H TYR 7 -4.652 11.347 15.602 53 HA TYR 7 HA TYR 7 -7.370 11.896 16.308 54 HB2 TYR 7 HB2 TYR 7 -7.095 9.312 15.770 55 HB3 TYR 7 HB3 TYR 7 -6.442 9.280 17.405 56 HD1 TYR 7 HD1 TYR 7 -7.924 8.815 19.105 57 HD2 TYR 7 HD2 TYR 7 -9.382 10.716 15.589 58 HE1 TYR 7 HE1 TYR 7 -10.207 8.738 20.018 59 HE2 TYR 7 HE2 TYR 7 -11.670 10.645 16.493 60 HH TYR 7 HH TYR 7 -12.404 10.195 19.604 61 H LYS 8 H LYS 8 -7.506 12.767 18.310 62 HA LYS 8 HA LYS 8 -6.774 13.789 20.212 63 HB2 LYS 8 HB2 LYS 8 -5.412 11.106 20.460 64 HB3 LYS 8 HB3 LYS 8 -5.441 12.298 21.752 65 HG2 LYS 8 HG2 LYS 8 -7.961 12.222 21.593 66 HG3 LYS 8 HG3 LYS 8 -7.758 10.810 20.554 67 HD2 LYS 8 HD2 LYS 8 -8.080 9.935 22.711 68 HD3 LYS 8 HD3 LYS 8 -6.340 9.836 22.437 69 HE2 LYS 8 HE2 LYS 8 -5.948 11.774 23.777 70 HE3 LYS 8 HE3 LYS 8 -7.675 12.117 23.882 71 HZ1 LYS 8 HZ1 LYS 8 -7.101 9.500 24.820 72 HZ2 LYS 8 HZ2 LYS 8 -7.856 10.782 25.626 73 HZ3 LYS 8 HZ3 LYS 8 -6.170 10.643 25.652 74 H GLN 9 H GLN 9 -5.334 14.519 17.934 75 HA GLN 9 HA GLN 9 -3.467 15.669 17.328 76 HB2 GLN 9 HB2 GLN 9 -2.575 15.504 20.202 77 HB3 GLN 9 HB3 GLN 9 -2.172 16.734 19.012 78 HG2 GLN 9 HG2 GLN 9 -4.472 17.523 19.024 79 HG3 GLN 9 HG3 GLN 9 -4.903 16.271 20.188 80 HE21 GLN 9 HE21 GLN 9 -4.922 16.862 22.229 81 HE22 GLN 9 HE22 GLN 9 -4.062 18.194 22.914 82 H ARG 10 H ARG 10 -3.477 12.809 17.186 83 HA ARG 10 HA ARG 10 -0.581 12.321 17.358 84 HB2 ARG 10 HB2 ARG 10 -2.017 11.106 19.111 85 HB3 ARG 10 HB3 ARG 10 -2.615 10.141 17.769 86 HG2 ARG 10 HG2 ARG 10 -0.612 9.075 17.459 87 HG3 ARG 10 HG3 ARG 10 0.324 10.401 18.155 88 HD2 ARG 10 HD2 ARG 10 -0.315 9.803 20.364 89 HD3 ARG 10 HD3 ARG 10 -1.533 8.673 19.773 90 HE ARG 10 HE ARG 10 0.958 7.858 18.804 91 HH11 ARG 10 HH11 ARG 10 -0.734 8.152 21.833 92 HH12 ARG 10 HH12 ARG 10 0.123 6.850 22.587 93 HH21 ARG 10 HH21 ARG 10 2.093 6.141 19.787 94 HH22 ARG 10 HH22 ARG 10 1.732 5.707 21.423 95 H CYS 11 H CYS 11 -0.036 12.520 15.256 96 HA CYS 11 HA CYS 11 -1.571 10.956 13.289 97 HB2 CYS 11 HB2 CYS 11 0.163 13.402 12.887 98 HB3 CYS 11 HB3 CYS 11 -0.592 12.487 11.584 99 H VAL 12 H VAL 12 -0.601 9.309 12.290 100 HA VAL 12 HA VAL 12 2.311 9.219 12.102 101 HB VAL 12 HB VAL 12 2.265 6.799 12.859 102 HG11 VAL 12 HG11 VAL 12 1.613 8.875 14.946 103 HG12 VAL 12 HG12 VAL 12 2.500 7.371 15.197 104 HG13 VAL 12 HG13 VAL 12 3.195 8.648 14.200 105 HG21 VAL 12 HG21 VAL 12 0.465 6.089 14.307 106 HG22 VAL 12 HG22 VAL 12 -0.355 7.637 14.097 107 HG23 VAL 12 HG23 VAL 12 -0.189 6.534 12.731 108 H THR 13 H THR 13 3.096 7.810 10.492 109 HA THR 13 HA THR 13 1.040 6.941 8.568 110 HB THR 13 HB THR 13 3.737 7.164 7.483 111 HG1 THR 13 HG1 THR 13 4.183 8.993 8.469 112 HG21 THR 13 HG21 THR 13 1.777 6.930 6.079 113 HG22 THR 13 HG22 THR 13 2.531 8.496 5.776 114 HG23 THR 13 HG23 THR 13 1.075 8.395 6.765 115 H TYR 14 H TYR 14 0.755 4.812 8.659 116 HA TYR 14 HA TYR 14 3.120 3.096 9.036 117 HB2 TYR 14 HB2 TYR 14 0.330 2.918 10.050 118 HB3 TYR 14 HB3 TYR 14 1.133 1.409 9.632 119 HD1 TYR 14 HD1 TYR 14 3.561 1.138 10.637 120 HD2 TYR 14 HD2 TYR 14 0.585 3.753 12.191 121 HE1 TYR 14 HE1 TYR 14 4.709 1.144 12.811 122 HE2 TYR 14 HE2 TYR 14 1.726 3.766 14.369 123 HH TYR 14 HH TYR 14 3.275 2.432 15.644 124 H CYS 15 H CYS 15 3.632 1.683 7.482 125 HA CYS 15 HA CYS 15 1.762 1.400 5.227 126 HB2 CYS 15 HB2 CYS 15 4.763 1.017 5.253 127 HB3 CYS 15 HB3 CYS 15 3.718 0.922 3.840 128 H ARG 16 H ARG 16 1.899 -0.695 4.049 129 HA ARG 16 HA ARG 16 1.242 -2.837 5.667 130 HB2 ARG 16 HB2 ARG 16 1.322 -4.205 3.706 131 HB3 ARG 16 HB3 ARG 16 0.756 -2.613 3.218 132 HG2 ARG 16 HG2 ARG 16 3.109 -2.096 2.520 133 HG3 ARG 16 HG3 ARG 16 3.490 -3.795 2.808 134 HD2 ARG 16 HD2 ARG 16 1.444 -2.720 0.870 135 HD3 ARG 16 HD3 ARG 16 3.011 -3.415 0.457 136 HE ARG 16 HE ARG 16 1.609 -5.312 1.937 137 HH11 ARG 16 HH11 ARG 16 1.369 -3.681 -1.130 138 HH12 ARG 16 HH12 ARG 16 0.545 -4.991 -1.909 139 HH21 ARG 16 HH21 ARG 16 0.524 -7.043 0.922 140 HH22 ARG 16 HH22 ARG 16 0.065 -6.902 -0.741 141 H GLY 17 H GLY 17 2.317 -4.604 6.482 142 HA2 GLY 17 HA2 GLY 17 4.099 -5.954 7.077 143 HA3 GLY 17 HA3 GLY 17 5.086 -5.105 5.897 144 H ARG 18 H ARG 18 6.672 -5.416 7.711 145 HA ARG 18 HA ARG 18 6.366 -3.375 9.802 146 HB2 ARG 18 HB2 ARG 18 8.060 -5.852 9.589 147 HB3 ARG 18 HB3 ARG 18 8.427 -4.593 10.761 148 HG2 ARG 18 HG2 ARG 18 5.927 -4.887 11.439 149 HG3 ARG 18 HG3 ARG 18 6.103 -6.452 10.643 150 HD2 ARG 18 HD2 ARG 18 7.983 -5.461 12.774 151 HD3 ARG 18 HD3 ARG 18 6.546 -6.421 13.127 152 HE ARG 18 HE ARG 18 7.904 -7.863 11.241 153 HH11 ARG 18 HH11 ARG 18 8.650 -6.572 14.387 154 HH12 ARG 18 HH12 ARG 18 9.782 -7.825 14.776 155 HH21 ARG 18 HH21 ARG 18 9.393 -9.518 11.741 156 HH22 ARG 18 HH22 ARG 18 10.204 -9.499 13.271 157 HN1 NH2 19 H1 NH2 19 6.812 -1.817 7.979 158 HN2 NH2 19 H2 NH2 19 8.430 -1.393 7.631 Start of MODEL 14 1 H PCA 1 H PCA 1 1.701 0.375 -0.549 2 HA PCA 1 HA PCA 1 1.181 2.554 -0.391 3 HB2 PCA 1 HB2 PCA 1 -1.481 2.727 0.414 4 HB3 PCA 1 HB3 PCA 1 -1.062 2.314 -1.257 5 HG2 PCA 1 HG2 PCA 1 -1.660 0.397 1.058 6 HG3 PCA 1 HG3 PCA 1 -2.269 0.324 -0.610 7 H CYS 2 H CYS 2 -0.087 3.893 1.412 8 HA CYS 2 HA CYS 2 0.679 2.821 4.042 9 HB2 CYS 2 HB2 CYS 2 1.274 5.605 3.016 10 HB3 CYS 2 HB3 CYS 2 1.589 5.032 4.649 11 H ARG 3 H ARG 3 -0.406 3.796 5.848 12 HA ARG 3 HA ARG 3 -2.924 5.140 5.115 13 HB2 ARG 3 HB2 ARG 3 -2.418 2.841 6.965 14 HB3 ARG 3 HB3 ARG 3 -3.756 3.934 7.289 15 HG2 ARG 3 HG2 ARG 3 -3.505 2.813 4.553 16 HG3 ARG 3 HG3 ARG 3 -4.056 1.748 5.847 17 HD2 ARG 3 HD2 ARG 3 -5.624 3.822 6.370 18 HD3 ARG 3 HD3 ARG 3 -5.363 4.133 4.655 19 HE ARG 3 HE ARG 3 -6.975 2.073 5.801 20 HH11 ARG 3 HH11 ARG 3 -5.002 2.907 3.057 21 HH12 ARG 3 HH12 ARG 3 -5.815 1.823 1.977 22 HH21 ARG 3 HH21 ARG 3 -8.053 0.641 4.391 23 HH22 ARG 3 HH22 ARG 3 -7.551 0.535 2.737 24 H ARG 4 H ARG 4 -3.309 7.011 6.113 25 HA ARG 4 HA ARG 4 -1.634 7.708 8.433 26 HB2 ARG 4 HB2 ARG 4 -1.376 9.048 6.290 27 HB3 ARG 4 HB3 ARG 4 -3.003 9.651 6.573 28 HG2 ARG 4 HG2 ARG 4 -1.817 11.324 7.542 29 HG3 ARG 4 HG3 ARG 4 -1.980 10.253 8.935 30 HD2 ARG 4 HD2 ARG 4 0.220 9.369 8.592 31 HD3 ARG 4 HD3 ARG 4 0.377 10.227 7.060 32 HE ARG 4 HE ARG 4 0.807 11.290 9.689 33 HH11 ARG 4 HH11 ARG 4 -0.070 12.070 6.411 34 HH12 ARG 4 HH12 ARG 4 0.446 13.720 6.528 35 HH21 ARG 4 HH21 ARG 4 1.490 13.459 9.854 36 HH22 ARG 4 HH22 ARG 4 1.334 14.509 8.486 37 H LEU 5 H LEU 5 -2.637 7.885 10.317 38 HA LEU 5 HA LEU 5 -5.487 8.620 10.340 39 HB2 LEU 5 HB2 LEU 5 -4.283 6.788 12.381 40 HB3 LEU 5 HB3 LEU 5 -5.982 7.034 11.979 41 HG LEU 5 HG LEU 5 -5.204 5.998 9.666 42 HD11 LEU 5 HD11 LEU 5 -3.500 4.292 11.360 43 HD12 LEU 5 HD12 LEU 5 -2.830 5.861 10.920 44 HD13 LEU 5 HD13 LEU 5 -3.337 4.735 9.661 45 HD21 LEU 5 HD21 LEU 5 -6.459 4.245 10.287 46 HD22 LEU 5 HD22 LEU 5 -6.703 5.163 11.772 47 HD23 LEU 5 HD23 LEU 5 -5.467 3.906 11.706 48 H CYS 6 H CYS 6 -5.902 10.389 11.479 49 HA CYS 6 HA CYS 6 -3.948 11.233 13.516 50 HB2 CYS 6 HB2 CYS 6 -5.696 12.828 11.649 51 HB3 CYS 6 HB3 CYS 6 -4.969 13.548 13.083 52 H TYR 7 H TYR 7 -4.613 11.373 15.557 53 HA TYR 7 HA TYR 7 -7.303 12.074 16.264 54 HB2 TYR 7 HB2 TYR 7 -7.166 9.493 15.685 55 HB3 TYR 7 HB3 TYR 7 -6.508 9.394 17.314 56 HD1 TYR 7 HD1 TYR 7 -8.014 8.926 18.989 57 HD2 TYR 7 HD2 TYR 7 -9.369 11.067 15.571 58 HE1 TYR 7 HE1 TYR 7 -10.292 8.951 19.915 59 HE2 TYR 7 HE2 TYR 7 -11.650 11.099 16.488 60 HH TYR 7 HH TYR 7 -12.464 9.367 19.450 61 H LYS 8 H LYS 8 -7.416 12.889 18.297 62 HA LYS 8 HA LYS 8 -6.646 13.838 20.222 63 HB2 LYS 8 HB2 LYS 8 -5.284 11.147 20.442 64 HB3 LYS 8 HB3 LYS 8 -5.458 12.296 21.762 65 HG2 LYS 8 HG2 LYS 8 -8.011 12.108 21.138 66 HG3 LYS 8 HG3 LYS 8 -7.492 10.555 20.477 67 HD2 LYS 8 HD2 LYS 8 -6.931 11.484 23.293 68 HD3 LYS 8 HD3 LYS 8 -8.280 10.441 22.839 69 HE2 LYS 8 HE2 LYS 8 -5.402 9.775 22.258 70 HE3 LYS 8 HE3 LYS 8 -6.235 9.265 23.727 71 HZ1 LYS 8 HZ1 LYS 8 -7.566 8.670 21.209 72 HZ2 LYS 8 HZ2 LYS 8 -7.451 7.743 22.620 73 HZ3 LYS 8 HZ3 LYS 8 -6.156 7.794 21.532 74 H GLN 9 H GLN 9 -5.187 14.571 17.954 75 HA GLN 9 HA GLN 9 -3.283 15.672 17.372 76 HB2 GLN 9 HB2 GLN 9 -2.435 15.413 20.254 77 HB3 GLN 9 HB3 GLN 9 -1.922 16.627 19.089 78 HG2 GLN 9 HG2 GLN 9 -4.501 17.164 19.036 79 HG3 GLN 9 HG3 GLN 9 -4.448 16.421 20.633 80 HE21 GLN 9 HE21 GLN 9 -4.228 17.826 22.204 81 HE22 GLN 9 HE22 GLN 9 -3.357 19.316 22.132 82 H ARG 10 H ARG 10 -3.388 12.816 17.167 83 HA ARG 10 HA ARG 10 -0.510 12.228 17.322 84 HB2 ARG 10 HB2 ARG 10 -1.880 11.019 19.074 85 HB3 ARG 10 HB3 ARG 10 -2.675 10.171 17.754 86 HG2 ARG 10 HG2 ARG 10 -1.075 8.642 18.137 87 HG3 ARG 10 HG3 ARG 10 -0.105 9.707 17.119 88 HD2 ARG 10 HD2 ARG 10 0.569 10.895 19.258 89 HD3 ARG 10 HD3 ARG 10 -0.157 9.539 20.121 90 HE ARG 10 HE ARG 10 1.618 8.486 18.258 91 HH11 ARG 10 HH11 ARG 10 1.707 10.484 21.108 92 HH12 ARG 10 HH12 ARG 10 3.300 9.981 21.570 93 HH21 ARG 10 HH21 ARG 10 3.716 7.816 18.855 94 HH22 ARG 10 HH22 ARG 10 4.441 8.465 20.286 95 H CYS 11 H CYS 11 0.128 12.318 15.260 96 HA CYS 11 HA CYS 11 -1.500 10.909 13.245 97 HB2 CYS 11 HB2 CYS 11 0.352 13.278 12.909 98 HB3 CYS 11 HB3 CYS 11 -0.403 12.412 11.575 99 H VAL 12 H VAL 12 -0.610 9.229 12.229 100 HA VAL 12 HA VAL 12 2.294 8.987 12.064 101 HB VAL 12 HB VAL 12 2.122 6.566 12.785 102 HG11 VAL 12 HG11 VAL 12 1.429 8.369 15.068 103 HG12 VAL 12 HG12 VAL 12 2.637 7.084 14.981 104 HG13 VAL 12 HG13 VAL 12 2.919 8.619 14.159 105 HG21 VAL 12 HG21 VAL 12 -0.439 6.649 12.615 106 HG22 VAL 12 HG22 VAL 12 0.272 5.783 13.977 107 HG23 VAL 12 HG23 VAL 12 -0.382 7.403 14.208 108 H THR 13 H THR 13 3.018 7.564 10.436 109 HA THR 13 HA THR 13 0.936 6.843 8.480 110 HB THR 13 HB THR 13 3.645 6.907 7.415 111 HG1 THR 13 HG1 THR 13 3.659 9.296 7.502 112 HG21 THR 13 HG21 THR 13 1.073 8.331 6.726 113 HG22 THR 13 HG22 THR 13 1.698 6.855 5.989 114 HG23 THR 13 HG23 THR 13 2.540 8.386 5.750 115 H TYR 14 H TYR 14 0.510 4.733 8.623 116 HA TYR 14 HA TYR 14 2.697 2.862 9.174 117 HB2 TYR 14 HB2 TYR 14 -0.250 2.809 9.568 118 HB3 TYR 14 HB3 TYR 14 0.545 1.275 9.231 119 HD1 TYR 14 HD1 TYR 14 1.736 0.137 10.914 120 HD2 TYR 14 HD2 TYR 14 0.537 4.171 11.549 121 HE1 TYR 14 HE1 TYR 14 2.395 -0.044 13.278 122 HE2 TYR 14 HE2 TYR 14 1.194 3.999 13.914 123 HH TYR 14 HH TYR 14 1.489 2.196 15.615 124 H CYS 15 H CYS 15 3.646 1.931 7.498 125 HA CYS 15 HA CYS 15 2.093 1.536 5.029 126 HB2 CYS 15 HB2 CYS 15 5.102 1.606 5.329 127 HB3 CYS 15 HB3 CYS 15 4.191 1.572 3.822 128 H ARG 16 H ARG 16 2.389 -0.423 3.840 129 HA ARG 16 HA ARG 16 2.293 -2.744 5.407 130 HB2 ARG 16 HB2 ARG 16 2.473 -2.183 2.479 131 HB3 ARG 16 HB3 ARG 16 2.748 -3.829 3.037 132 HG2 ARG 16 HG2 ARG 16 0.433 -3.492 2.375 133 HG3 ARG 16 HG3 ARG 16 0.556 -3.847 4.098 134 HD2 ARG 16 HD2 ARG 16 0.363 -1.456 4.598 135 HD3 ARG 16 HD3 ARG 16 0.235 -1.108 2.873 136 HE ARG 16 HE ARG 16 -1.745 -2.963 3.794 137 HH11 ARG 16 HH11 ARG 16 -0.928 0.408 3.502 138 HH12 ARG 16 HH12 ARG 16 -2.576 0.944 3.516 139 HH21 ARG 16 HH21 ARG 16 -3.919 -2.271 3.813 140 HH22 ARG 16 HH22 ARG 16 -4.276 -0.582 3.694 141 H GLY 17 H GLY 17 3.775 -4.256 5.979 142 HA2 GLY 17 HA2 GLY 17 6.141 -4.974 4.888 143 HA3 GLY 17 HA3 GLY 17 6.561 -3.508 5.764 144 H ARG 18 H ARG 18 7.036 -3.662 7.868 145 HA ARG 18 HA ARG 18 6.140 -6.028 9.351 146 HB2 ARG 18 HB2 ARG 18 8.467 -6.380 8.460 147 HB3 ARG 18 HB3 ARG 18 8.983 -5.012 9.437 148 HG2 ARG 18 HG2 ARG 18 9.531 -6.900 10.698 149 HG3 ARG 18 HG3 ARG 18 8.048 -6.289 11.429 150 HD2 ARG 18 HD2 ARG 18 6.819 -7.932 9.925 151 HD3 ARG 18 HD3 ARG 18 8.396 -8.656 9.612 152 HE ARG 18 HE ARG 18 7.791 -8.381 12.407 153 HH11 ARG 18 HH11 ARG 18 7.418 -10.386 9.584 154 HH12 ARG 18 HH12 ARG 18 7.190 -11.845 10.490 155 HH21 ARG 18 HH21 ARG 18 7.491 -10.296 13.611 156 HH22 ARG 18 HH22 ARG 18 7.230 -11.792 12.781 157 HN1 NH2 19 H1 NH2 19 5.885 -5.731 11.564 158 HN2 NH2 19 H2 NH2 19 5.924 -4.214 12.348 Start of MODEL 15 1 H PCA 1 H PCA 1 1.291 -0.024 -0.516 2 HA PCA 1 HA PCA 1 1.247 2.221 -0.437 3 HB2 PCA 1 HB2 PCA 1 -1.363 2.991 0.156 4 HB3 PCA 1 HB3 PCA 1 -0.927 2.439 -1.471 5 HG2 PCA 1 HG2 PCA 1 -2.092 0.777 0.826 6 HG3 PCA 1 HG3 PCA 1 -2.580 0.781 -0.883 7 H CYS 2 H CYS 2 0.178 3.863 1.238 8 HA CYS 2 HA CYS 2 0.719 2.758 3.916 9 HB2 CYS 2 HB2 CYS 2 1.393 5.500 2.831 10 HB3 CYS 2 HB3 CYS 2 1.618 5.000 4.503 11 H ARG 3 H ARG 3 -0.340 3.845 5.705 12 HA ARG 3 HA ARG 3 -2.803 5.262 4.939 13 HB2 ARG 3 HB2 ARG 3 -2.511 2.933 6.830 14 HB3 ARG 3 HB3 ARG 3 -3.898 4.011 6.875 15 HG2 ARG 3 HG2 ARG 3 -4.103 3.443 4.352 16 HG3 ARG 3 HG3 ARG 3 -3.090 2.059 4.767 17 HD2 ARG 3 HD2 ARG 3 -5.600 2.724 6.281 18 HD3 ARG 3 HD3 ARG 3 -5.617 1.720 4.832 19 HE ARG 3 HE ARG 3 -4.730 0.962 7.449 20 HH11 ARG 3 HH11 ARG 3 -4.372 0.354 4.041 21 HH12 ARG 3 HH12 ARG 3 -3.824 -1.275 4.256 22 HH21 ARG 3 HH21 ARG 3 -4.010 -1.181 7.747 23 HH22 ARG 3 HH22 ARG 3 -3.619 -2.149 6.365 24 H ARG 4 H ARG 4 -3.200 7.063 6.067 25 HA ARG 4 HA ARG 4 -1.543 7.577 8.447 26 HB2 ARG 4 HB2 ARG 4 -1.412 9.027 6.257 27 HB3 ARG 4 HB3 ARG 4 -2.872 9.767 6.901 28 HG2 ARG 4 HG2 ARG 4 -1.676 10.354 8.948 29 HG3 ARG 4 HG3 ARG 4 -0.212 9.608 8.305 30 HD2 ARG 4 HD2 ARG 4 -0.001 11.933 7.922 31 HD3 ARG 4 HD3 ARG 4 -0.394 11.206 6.364 32 HE ARG 4 HE ARG 4 -2.703 12.127 7.789 33 HH11 ARG 4 HH11 ARG 4 -0.106 13.071 5.671 34 HH12 ARG 4 HH12 ARG 4 -0.962 14.426 5.012 35 HH21 ARG 4 HH21 ARG 4 -3.840 13.909 6.930 36 HH22 ARG 4 HH22 ARG 4 -3.085 14.902 5.729 37 H LEU 5 H LEU 5 -2.524 7.865 10.342 38 HA LEU 5 HA LEU 5 -5.397 8.505 10.356 39 HB2 LEU 5 HB2 LEU 5 -4.042 6.638 12.289 40 HB3 LEU 5 HB3 LEU 5 -5.766 6.981 12.163 41 HG LEU 5 HG LEU 5 -4.415 5.794 9.797 42 HD11 LEU 5 HD11 LEU 5 -3.674 3.998 10.861 43 HD12 LEU 5 HD12 LEU 5 -5.333 3.640 11.341 44 HD13 LEU 5 HD13 LEU 5 -4.298 4.598 12.398 45 HD21 LEU 5 HD21 LEU 5 -7.099 5.401 11.117 46 HD22 LEU 5 HD22 LEU 5 -6.577 4.646 9.612 47 HD23 LEU 5 HD23 LEU 5 -6.767 6.398 9.701 48 H CYS 6 H CYS 6 -5.887 10.247 11.509 49 HA CYS 6 HA CYS 6 -3.947 11.177 13.523 50 HB2 CYS 6 HB2 CYS 6 -5.746 12.697 11.644 51 HB3 CYS 6 HB3 CYS 6 -5.058 13.452 13.077 52 H TYR 7 H TYR 7 -4.608 11.216 15.564 53 HA TYR 7 HA TYR 7 -7.318 11.862 16.279 54 HB2 TYR 7 HB2 TYR 7 -7.092 9.285 15.705 55 HB3 TYR 7 HB3 TYR 7 -6.430 9.214 17.335 56 HD1 TYR 7 HD1 TYR 7 -7.934 8.623 18.970 57 HD2 TYR 7 HD2 TYR 7 -9.331 10.860 15.631 58 HE1 TYR 7 HE1 TYR 7 -10.211 8.572 19.896 59 HE2 TYR 7 HE2 TYR 7 -11.612 10.817 16.550 60 HH TYR 7 HH TYR 7 -12.391 8.965 19.447 61 H LYS 8 H LYS 8 -7.460 12.661 18.321 62 HA LYS 8 HA LYS 8 -6.720 13.634 20.245 63 HB2 LYS 8 HB2 LYS 8 -5.350 10.950 20.395 64 HB3 LYS 8 HB3 LYS 8 -5.331 12.110 21.717 65 HG2 LYS 8 HG2 LYS 8 -7.844 12.052 21.660 66 HG3 LYS 8 HG3 LYS 8 -7.708 10.693 20.543 67 HD2 LYS 8 HD2 LYS 8 -8.000 9.828 22.764 68 HD3 LYS 8 HD3 LYS 8 -6.341 9.504 22.252 69 HE2 LYS 8 HE2 LYS 8 -5.469 11.175 23.640 70 HE3 LYS 8 HE3 LYS 8 -7.037 11.957 23.836 71 HZ1 LYS 8 HZ1 LYS 8 -6.256 9.320 24.956 72 HZ2 LYS 8 HZ2 LYS 8 -7.778 10.037 25.122 73 HZ3 LYS 8 HZ3 LYS 8 -6.421 10.761 25.828 74 H GLN 9 H GLN 9 -5.310 14.438 17.969 75 HA GLN 9 HA GLN 9 -3.462 15.621 17.373 76 HB2 GLN 9 HB2 GLN 9 -2.560 15.406 20.243 77 HB3 GLN 9 HB3 GLN 9 -2.156 16.657 19.075 78 HG2 GLN 9 HG2 GLN 9 -4.498 17.396 19.082 79 HG3 GLN 9 HG3 GLN 9 -4.865 16.170 20.294 80 HE21 GLN 9 HE21 GLN 9 -3.805 16.343 22.360 81 HE22 GLN 9 HE22 GLN 9 -3.351 17.897 22.962 82 H ARG 10 H ARG 10 -3.438 12.766 17.170 83 HA ARG 10 HA ARG 10 -0.533 12.311 17.310 84 HB2 ARG 10 HB2 ARG 10 -1.843 11.039 19.067 85 HB3 ARG 10 HB3 ARG 10 -2.596 10.152 17.749 86 HG2 ARG 10 HG2 ARG 10 0.291 10.166 17.529 87 HG3 ARG 10 HG3 ARG 10 -0.258 9.492 19.065 88 HD2 ARG 10 HD2 ARG 10 -1.922 8.154 17.598 89 HD3 ARG 10 HD3 ARG 10 -0.829 8.563 16.276 90 HE ARG 10 HE ARG 10 0.711 7.088 17.127 91 HH11 ARG 10 HH11 ARG 10 -1.795 7.643 19.478 92 HH12 ARG 10 HH12 ARG 10 -1.268 6.373 20.533 93 HH21 ARG 10 HH21 ARG 10 1.415 5.413 18.508 94 HH22 ARG 10 HH22 ARG 10 0.559 5.107 19.980 95 H CYS 11 H CYS 11 0.096 12.415 15.248 96 HA CYS 11 HA CYS 11 -1.487 10.954 13.237 97 HB2 CYS 11 HB2 CYS 11 0.286 13.382 12.913 98 HB3 CYS 11 HB3 CYS 11 -0.415 12.486 11.568 99 H VAL 12 H VAL 12 -0.552 9.297 12.221 100 HA VAL 12 HA VAL 12 2.357 9.137 12.053 101 HB VAL 12 HB VAL 12 2.249 6.710 12.774 102 HG11 VAL 12 HG11 VAL 12 1.540 8.549 15.032 103 HG12 VAL 12 HG12 VAL 12 2.719 7.237 14.995 104 HG13 VAL 12 HG13 VAL 12 3.047 8.742 14.137 105 HG21 VAL 12 HG21 VAL 12 -0.244 7.469 14.249 106 HG22 VAL 12 HG22 VAL 12 -0.336 6.777 12.630 107 HG23 VAL 12 HG23 VAL 12 0.422 5.867 13.936 108 H THR 13 H THR 13 3.120 7.719 10.435 109 HA THR 13 HA THR 13 1.081 7.047 8.425 110 HB THR 13 HB THR 13 3.819 6.880 7.475 111 HG1 THR 13 HG1 THR 13 2.926 9.404 8.464 112 HG21 THR 13 HG21 THR 13 1.466 8.605 6.689 113 HG22 THR 13 HG22 THR 13 1.865 7.022 6.019 114 HG23 THR 13 HG23 THR 13 2.941 8.391 5.747 115 H TYR 14 H TYR 14 0.476 4.982 8.676 116 HA TYR 14 HA TYR 14 2.506 2.959 9.289 117 HB2 TYR 14 HB2 TYR 14 -0.440 3.149 9.644 118 HB3 TYR 14 HB3 TYR 14 0.227 1.549 9.337 119 HD1 TYR 14 HD1 TYR 14 2.311 0.921 10.836 120 HD2 TYR 14 HD2 TYR 14 -0.568 3.891 11.829 121 HE1 TYR 14 HE1 TYR 14 2.930 0.720 13.207 122 HE2 TYR 14 HE2 TYR 14 0.044 3.699 14.204 123 HH TYR 14 HH TYR 14 2.660 1.550 15.257 124 H CYS 15 H CYS 15 3.407 1.928 7.647 125 HA CYS 15 HA CYS 15 1.852 1.572 5.171 126 HB2 CYS 15 HB2 CYS 15 4.859 1.474 5.479 127 HB3 CYS 15 HB3 CYS 15 3.947 1.477 3.973 128 H ARG 16 H ARG 16 2.119 -0.426 4.003 129 HA ARG 16 HA ARG 16 2.104 -2.700 5.759 130 HB2 ARG 16 HB2 ARG 16 1.743 -2.387 2.782 131 HB3 ARG 16 HB3 ARG 16 1.732 -3.957 3.575 132 HG2 ARG 16 HG2 ARG 16 -0.088 -1.800 4.541 133 HG3 ARG 16 HG3 ARG 16 -0.501 -2.722 3.094 134 HD2 ARG 16 HD2 ARG 16 -1.529 -3.959 4.746 135 HD3 ARG 16 HD3 ARG 16 0.022 -4.785 4.594 136 HE ARG 16 HE ARG 16 -0.010 -2.710 6.589 137 HH11 ARG 16 HH11 ARG 16 -0.646 -6.068 5.925 138 HH12 ARG 16 HH12 ARG 16 -0.461 -6.564 7.575 139 HH21 ARG 16 HH21 ARG 16 0.236 -3.351 8.764 140 HH22 ARG 16 HH22 ARG 16 0.041 -5.016 9.189 141 H GLY 17 H GLY 17 3.537 -4.416 5.819 142 HA2 GLY 17 HA2 GLY 17 5.460 -5.448 4.489 143 HA3 GLY 17 HA3 GLY 17 6.172 -3.847 4.625 144 H ARG 18 H ARG 18 7.216 -6.386 5.587 145 HA ARG 18 HA ARG 18 7.319 -5.773 8.467 146 HB2 ARG 18 HB2 ARG 18 7.176 -8.397 7.031 147 HB3 ARG 18 HB3 ARG 18 8.007 -8.303 8.579 148 HG2 ARG 18 HG2 ARG 18 5.195 -7.323 8.204 149 HG3 ARG 18 HG3 ARG 18 5.571 -8.995 8.620 150 HD2 ARG 18 HD2 ARG 18 6.483 -6.600 10.206 151 HD3 ARG 18 HD3 ARG 18 5.044 -7.549 10.579 152 HE ARG 18 HE ARG 18 7.299 -9.238 10.400 153 HH11 ARG 18 HH11 ARG 18 5.854 -6.832 12.460 154 HH12 ARG 18 HH12 ARG 18 6.557 -7.465 13.911 155 HH21 ARG 18 HH21 ARG 18 8.229 -10.081 12.305 156 HH22 ARG 18 HH22 ARG 18 7.907 -9.313 13.822 157 HN1 NH2 19 H1 NH2 19 9.193 -7.792 6.202 158 HN2 NH2 19 H2 NH2 19 10.738 -7.157 6.559 Start of MODEL 16 1 H PCA 1 H PCA 1 0.821 -1.058 0.199 2 HA PCA 1 HA PCA 1 1.030 1.154 -0.131 3 HB2 PCA 1 HB2 PCA 1 -1.479 2.301 0.252 4 HB3 PCA 1 HB3 PCA 1 -1.101 1.419 -1.238 5 HG2 PCA 1 HG2 PCA 1 -2.456 0.339 1.292 6 HG3 PCA 1 HG3 PCA 1 -2.933 0.086 -0.402 7 H CYS 2 H CYS 2 0.043 3.174 1.208 8 HA CYS 2 HA CYS 2 0.515 2.529 4.046 9 HB2 CYS 2 HB2 CYS 2 1.310 5.058 2.587 10 HB3 CYS 2 HB3 CYS 2 1.641 4.680 4.275 11 H ARG 3 H ARG 3 -0.389 4.132 5.578 12 HA ARG 3 HA ARG 3 -2.637 5.696 4.600 13 HB2 ARG 3 HB2 ARG 3 -4.244 4.649 6.111 14 HB3 ARG 3 HB3 ARG 3 -3.601 3.470 4.975 15 HG2 ARG 3 HG2 ARG 3 -2.269 2.451 6.625 16 HG3 ARG 3 HG3 ARG 3 -2.493 3.797 7.744 17 HD2 ARG 3 HD2 ARG 3 -3.964 2.267 8.616 18 HD3 ARG 3 HD3 ARG 3 -5.023 3.156 7.523 19 HE ARG 3 HE ARG 3 -5.227 1.272 6.234 20 HH11 ARG 3 HH11 ARG 3 -2.566 0.877 8.445 21 HH12 ARG 3 HH12 ARG 3 -2.337 -0.801 8.074 22 HH21 ARG 3 HH21 ARG 3 -4.936 -0.936 5.736 23 HH22 ARG 3 HH22 ARG 3 -3.684 -1.830 6.533 24 H ARG 4 H ARG 4 -3.268 7.341 5.990 25 HA ARG 4 HA ARG 4 -1.494 7.748 8.305 26 HB2 ARG 4 HB2 ARG 4 -1.184 9.409 6.539 27 HB3 ARG 4 HB3 ARG 4 -2.900 9.791 6.576 28 HG2 ARG 4 HG2 ARG 4 -2.731 10.768 8.725 29 HG3 ARG 4 HG3 ARG 4 -1.098 10.139 8.955 30 HD2 ARG 4 HD2 ARG 4 -1.650 11.937 6.642 31 HD3 ARG 4 HD3 ARG 4 -1.498 12.637 8.252 32 HE ARG 4 HE ARG 4 0.673 10.911 7.767 33 HH11 ARG 4 HH11 ARG 4 -0.595 14.001 6.785 34 HH12 ARG 4 HH12 ARG 4 0.960 14.665 6.406 35 HH21 ARG 4 HH21 ARG 4 2.725 11.773 7.272 36 HH22 ARG 4 HH22 ARG 4 2.847 13.396 6.682 37 H LEU 5 H LEU 5 -2.357 7.995 10.279 38 HA LEU 5 HA LEU 5 -5.273 8.357 10.480 39 HB2 LEU 5 HB2 LEU 5 -3.598 6.688 12.341 40 HB3 LEU 5 HB3 LEU 5 -5.354 6.836 12.322 41 HG LEU 5 HG LEU 5 -4.003 5.747 9.903 42 HD11 LEU 5 HD11 LEU 5 -4.632 3.529 11.459 43 HD12 LEU 5 HD12 LEU 5 -3.739 4.601 12.538 44 HD13 LEU 5 HD13 LEU 5 -3.021 4.091 11.010 45 HD21 LEU 5 HD21 LEU 5 -6.400 4.515 11.079 46 HD22 LEU 5 HD22 LEU 5 -6.054 4.962 9.409 47 HD23 LEU 5 HD23 LEU 5 -6.588 6.189 10.558 48 H CYS 6 H CYS 6 -5.868 10.065 11.632 49 HA CYS 6 HA CYS 6 -3.957 11.176 13.581 50 HB2 CYS 6 HB2 CYS 6 -5.786 12.563 11.631 51 HB3 CYS 6 HB3 CYS 6 -5.163 13.389 13.057 52 H TYR 7 H TYR 7 -4.650 11.344 15.611 53 HA TYR 7 HA TYR 7 -7.365 11.902 16.296 54 HB2 TYR 7 HB2 TYR 7 -7.113 9.320 15.731 55 HB3 TYR 7 HB3 TYR 7 -6.491 9.264 17.377 56 HD1 TYR 7 HD1 TYR 7 -7.991 8.928 19.101 57 HD2 TYR 7 HD2 TYR 7 -9.396 10.636 15.466 58 HE1 TYR 7 HE1 TYR 7 -10.291 8.874 19.971 59 HE2 TYR 7 HE2 TYR 7 -11.700 10.588 16.328 60 HH TYR 7 HH TYR 7 -13.039 9.631 17.954 61 H LYS 8 H LYS 8 -7.517 12.735 18.317 62 HA LYS 8 HA LYS 8 -6.794 13.719 20.241 63 HB2 LYS 8 HB2 LYS 8 -5.432 11.032 20.459 64 HB3 LYS 8 HB3 LYS 8 -5.493 12.202 21.772 65 HG2 LYS 8 HG2 LYS 8 -8.030 12.112 21.499 66 HG3 LYS 8 HG3 LYS 8 -7.746 10.665 20.528 67 HD2 LYS 8 HD2 LYS 8 -6.580 10.962 23.278 68 HD3 LYS 8 HD3 LYS 8 -8.223 10.366 23.035 69 HE2 LYS 8 HE2 LYS 8 -5.778 9.169 21.740 70 HE3 LYS 8 HE3 LYS 8 -6.488 8.580 23.242 71 HZ1 LYS 8 HZ1 LYS 8 -8.447 8.834 21.194 72 HZ2 LYS 8 HZ2 LYS 8 -8.032 7.480 22.117 73 HZ3 LYS 8 HZ3 LYS 8 -7.181 7.827 20.698 74 H GLN 9 H GLN 9 -5.337 14.484 17.987 75 HA GLN 9 HA GLN 9 -3.461 15.637 17.415 76 HB2 GLN 9 HB2 GLN 9 -2.622 15.412 20.303 77 HB3 GLN 9 HB3 GLN 9 -2.147 16.640 19.137 78 HG2 GLN 9 HG2 GLN 9 -4.936 16.254 20.197 79 HG3 GLN 9 HG3 GLN 9 -3.783 17.452 20.781 80 HE21 GLN 9 HE21 GLN 9 -2.713 18.547 18.646 81 HE22 GLN 9 HE22 GLN 9 -3.902 19.268 17.621 82 H ARG 10 H ARG 10 -3.483 12.779 17.220 83 HA ARG 10 HA ARG 10 -0.590 12.275 17.400 84 HB2 ARG 10 HB2 ARG 10 -1.951 11.031 19.142 85 HB3 ARG 10 HB3 ARG 10 -2.692 10.150 17.812 86 HG2 ARG 10 HG2 ARG 10 -0.408 9.411 17.130 87 HG3 ARG 10 HG3 ARG 10 0.208 10.149 18.610 88 HD2 ARG 10 HD2 ARG 10 -0.765 8.577 19.963 89 HD3 ARG 10 HD3 ARG 10 -2.064 8.241 18.819 90 HE ARG 10 HE ARG 10 0.512 6.968 18.943 91 HH11 ARG 10 HH11 ARG 10 -2.218 7.733 16.922 92 HH12 ARG 10 HH12 ARG 10 -1.934 6.426 15.821 93 HH21 ARG 10 HH21 ARG 10 0.896 5.244 17.499 94 HH22 ARG 10 HH22 ARG 10 -0.164 5.009 16.150 95 H CYS 11 H CYS 11 -0.008 12.480 15.314 96 HA CYS 11 HA CYS 11 -1.556 10.985 13.301 97 HB2 CYS 11 HB2 CYS 11 0.195 13.431 13.012 98 HB3 CYS 11 HB3 CYS 11 -0.446 12.525 11.644 99 H VAL 12 H VAL 12 -0.612 9.334 12.285 100 HA VAL 12 HA VAL 12 2.297 9.179 12.132 101 HB VAL 12 HB VAL 12 2.200 6.755 12.850 102 HG11 VAL 12 HG11 VAL 12 1.440 8.580 15.104 103 HG12 VAL 12 HG12 VAL 12 2.630 7.277 15.080 104 HG13 VAL 12 HG13 VAL 12 2.958 8.789 14.232 105 HG21 VAL 12 HG21 VAL 12 -0.355 7.522 14.229 106 HG22 VAL 12 HG22 VAL 12 -0.349 6.722 12.658 107 HG23 VAL 12 HG23 VAL 12 0.368 5.922 14.056 108 H THR 13 H THR 13 3.071 7.768 10.511 109 HA THR 13 HA THR 13 1.021 7.003 8.537 110 HB THR 13 HB THR 13 3.739 7.122 7.502 111 HG1 THR 13 HG1 THR 13 4.195 8.858 8.704 112 HG21 THR 13 HG21 THR 13 2.647 8.506 5.788 113 HG22 THR 13 HG22 THR 13 1.179 8.544 6.766 114 HG23 THR 13 HG23 THR 13 1.751 7.018 6.094 115 H TYR 14 H TYR 14 0.629 4.887 8.737 116 HA TYR 14 HA TYR 14 2.901 3.066 9.148 117 HB2 TYR 14 HB2 TYR 14 0.035 2.986 9.935 118 HB3 TYR 14 HB3 TYR 14 0.804 1.453 9.543 119 HD1 TYR 14 HD1 TYR 14 3.317 1.337 10.657 120 HD2 TYR 14 HD2 TYR 14 -0.031 3.478 12.178 121 HE1 TYR 14 HE1 TYR 14 4.291 1.245 12.915 122 HE2 TYR 14 HE2 TYR 14 0.934 3.392 14.439 123 HH TYR 14 HH TYR 14 3.472 1.362 15.279 124 H CYS 15 H CYS 15 3.499 1.704 7.586 125 HA CYS 15 HA CYS 15 1.773 1.495 5.210 126 HB2 CYS 15 HB2 CYS 15 4.772 1.144 5.415 127 HB3 CYS 15 HB3 CYS 15 3.821 1.033 3.937 128 H ARG 16 H ARG 16 1.210 -0.473 4.420 129 HA ARG 16 HA ARG 16 1.328 -2.711 6.151 130 HB2 ARG 16 HB2 ARG 16 0.345 -2.245 3.363 131 HB3 ARG 16 HB3 ARG 16 0.486 -3.893 3.963 132 HG2 ARG 16 HG2 ARG 16 -0.881 -2.979 5.983 133 HG3 ARG 16 HG3 ARG 16 -1.328 -1.700 4.851 134 HD2 ARG 16 HD2 ARG 16 -1.540 -4.538 3.970 135 HD3 ARG 16 HD3 ARG 16 -2.762 -3.897 5.070 136 HE ARG 16 HE ARG 16 -2.349 -2.166 2.854 137 HH11 ARG 16 HH11 ARG 16 -3.887 -5.140 3.808 138 HH12 ARG 16 HH12 ARG 16 -5.121 -5.042 2.597 139 HH21 ARG 16 HH21 ARG 16 -3.971 -2.025 1.256 140 HH22 ARG 16 HH22 ARG 16 -5.168 -3.271 1.145 141 H GLY 17 H GLY 17 2.528 -4.580 6.064 142 HA2 GLY 17 HA2 GLY 17 4.496 -4.913 3.935 143 HA3 GLY 17 HA3 GLY 17 5.129 -4.670 5.556 144 H ARG 18 H ARG 18 6.106 -6.798 5.175 145 HA ARG 18 HA ARG 18 4.392 -9.100 5.044 146 HB2 ARG 18 HB2 ARG 18 7.320 -9.036 5.772 147 HB3 ARG 18 HB3 ARG 18 6.404 -10.400 5.147 148 HG2 ARG 18 HG2 ARG 18 6.081 -9.155 3.030 149 HG3 ARG 18 HG3 ARG 18 7.125 -7.882 3.666 150 HD2 ARG 18 HD2 ARG 18 9.005 -9.304 3.705 151 HD3 ARG 18 HD3 ARG 18 8.013 -10.746 3.495 152 HE ARG 18 HE ARG 18 7.662 -9.081 1.269 153 HH11 ARG 18 HH11 ARG 18 10.107 -11.060 2.760 154 HH12 ARG 18 HH12 ARG 18 10.914 -11.415 1.268 155 HH21 ARG 18 HH21 ARG 18 8.715 -9.541 -0.702 156 HH22 ARG 18 HH22 ARG 18 10.122 -10.550 -0.700 157 HN1 NH2 19 H1 NH2 19 6.701 -7.954 7.516 158 HN2 NH2 19 H2 NH2 19 5.899 -8.588 8.884 Start of MODEL 17 1 H PCA 1 H PCA 1 1.186 -0.703 -0.130 2 HA PCA 1 HA PCA 1 1.028 1.531 -0.299 3 HB2 PCA 1 HB2 PCA 1 -1.620 2.226 0.213 4 HB3 PCA 1 HB3 PCA 1 -1.150 1.522 -1.345 5 HG2 PCA 1 HG2 PCA 1 -2.237 0.065 1.124 6 HG3 PCA 1 HG3 PCA 1 -2.719 -0.145 -0.575 7 H CYS 2 H CYS 2 0.147 3.332 1.155 8 HA CYS 2 HA CYS 2 0.573 2.526 3.958 9 HB2 CYS 2 HB2 CYS 2 1.360 5.123 2.618 10 HB3 CYS 2 HB3 CYS 2 1.630 4.717 4.310 11 H ARG 3 H ARG 3 -0.324 4.109 5.562 12 HA ARG 3 HA ARG 3 -2.652 5.595 4.635 13 HB2 ARG 3 HB2 ARG 3 -4.126 4.504 6.302 14 HB3 ARG 3 HB3 ARG 3 -3.585 3.402 5.043 15 HG2 ARG 3 HG2 ARG 3 -3.170 2.045 6.781 16 HG3 ARG 3 HG3 ARG 3 -1.676 2.979 6.894 17 HD2 ARG 3 HD2 ARG 3 -2.376 3.176 9.049 18 HD3 ARG 3 HD3 ARG 3 -3.231 4.555 8.361 19 HE ARG 3 HE ARG 3 -5.221 3.458 8.697 20 HH11 ARG 3 HH11 ARG 3 -2.575 1.237 9.124 21 HH12 ARG 3 HH12 ARG 3 -3.568 -0.027 9.768 22 HH21 ARG 3 HH21 ARG 3 -6.540 1.802 9.544 23 HH22 ARG 3 HH22 ARG 3 -5.825 0.295 10.006 24 H ARG 4 H ARG 4 -3.306 7.230 6.028 25 HA ARG 4 HA ARG 4 -1.506 7.707 8.312 26 HB2 ARG 4 HB2 ARG 4 -1.384 9.289 6.319 27 HB3 ARG 4 HB3 ARG 4 -2.993 9.831 6.774 28 HG2 ARG 4 HG2 ARG 4 -2.230 10.728 8.810 29 HG3 ARG 4 HG3 ARG 4 -0.684 9.886 8.689 30 HD2 ARG 4 HD2 ARG 4 -0.249 11.248 6.607 31 HD3 ARG 4 HD3 ARG 4 -1.666 12.203 7.037 32 HE ARG 4 HE ARG 4 -0.139 12.253 9.284 33 HH11 ARG 4 HH11 ARG 4 0.428 13.036 5.940 34 HH12 ARG 4 HH12 ARG 4 1.606 14.256 6.289 35 HH21 ARG 4 HH21 ARG 4 1.412 13.857 9.759 36 HH22 ARG 4 HH22 ARG 4 2.167 14.721 8.461 37 H LEU 5 H LEU 5 -2.371 8.022 10.278 38 HA LEU 5 HA LEU 5 -5.285 8.390 10.468 39 HB2 LEU 5 HB2 LEU 5 -3.633 6.713 12.346 40 HB3 LEU 5 HB3 LEU 5 -5.388 6.884 12.324 41 HG LEU 5 HG LEU 5 -4.054 5.764 9.910 42 HD11 LEU 5 HD11 LEU 5 -3.706 4.658 12.524 43 HD12 LEU 5 HD12 LEU 5 -3.133 4.051 10.970 44 HD13 LEU 5 HD13 LEU 5 -4.729 3.591 11.563 45 HD21 LEU 5 HD21 LEU 5 -6.702 5.718 11.230 46 HD22 LEU 5 HD22 LEU 5 -6.214 4.261 10.362 47 HD23 LEU 5 HD23 LEU 5 -6.286 5.810 9.518 48 H CYS 6 H CYS 6 -5.901 10.058 11.679 49 HA CYS 6 HA CYS 6 -3.964 11.183 13.595 50 HB2 CYS 6 HB2 CYS 6 -5.798 12.576 11.653 51 HB3 CYS 6 HB3 CYS 6 -5.161 13.400 13.074 52 H TYR 7 H TYR 7 -4.644 11.327 15.629 53 HA TYR 7 HA TYR 7 -7.362 11.901 16.321 54 HB2 TYR 7 HB2 TYR 7 -7.108 9.317 15.769 55 HB3 TYR 7 HB3 TYR 7 -6.470 9.269 17.410 56 HD1 TYR 7 HD1 TYR 7 -7.979 8.770 19.073 57 HD2 TYR 7 HD2 TYR 7 -9.372 10.791 15.598 58 HE1 TYR 7 HE1 TYR 7 -10.270 8.713 19.966 59 HE2 TYR 7 HE2 TYR 7 -11.667 10.742 16.482 60 HH TYR 7 HH TYR 7 -12.701 8.787 18.803 61 H LYS 8 H LYS 8 -7.511 12.738 18.342 62 HA LYS 8 HA LYS 8 -6.784 13.736 20.258 63 HB2 LYS 8 HB2 LYS 8 -5.430 11.046 20.469 64 HB3 LYS 8 HB3 LYS 8 -5.436 12.223 21.774 65 HG2 LYS 8 HG2 LYS 8 -7.871 12.139 21.851 66 HG3 LYS 8 HG3 LYS 8 -7.875 10.970 20.528 67 HD2 LYS 8 HD2 LYS 8 -8.090 9.664 22.461 68 HD3 LYS 8 HD3 LYS 8 -6.382 9.538 22.037 69 HE2 LYS 8 HE2 LYS 8 -5.967 11.429 23.654 70 HE3 LYS 8 HE3 LYS 8 -7.637 11.233 24.187 71 HZ1 LYS 8 HZ1 LYS 8 -6.229 10.003 25.641 72 HZ2 LYS 8 HZ2 LYS 8 -5.465 9.218 24.351 73 HZ3 LYS 8 HZ3 LYS 8 -7.087 8.888 24.701 74 H GLN 9 H GLN 9 -5.342 14.499 17.992 75 HA GLN 9 HA GLN 9 -3.477 15.660 17.404 76 HB2 GLN 9 HB2 GLN 9 -2.654 15.455 20.301 77 HB3 GLN 9 HB3 GLN 9 -2.138 16.659 19.128 78 HG2 GLN 9 HG2 GLN 9 -3.690 17.886 20.217 79 HG3 GLN 9 HG3 GLN 9 -4.744 17.126 19.025 80 HE21 GLN 9 HE21 GLN 9 -6.584 16.536 19.897 81 HE22 GLN 9 HE22 GLN 9 -6.801 15.852 21.469 82 H ARG 10 H ARG 10 -3.482 12.802 17.224 83 HA ARG 10 HA ARG 10 -0.584 12.317 17.392 84 HB2 ARG 10 HB2 ARG 10 -2.192 11.067 19.075 85 HB3 ARG 10 HB3 ARG 10 -2.489 10.035 17.682 86 HG2 ARG 10 HG2 ARG 10 -0.295 9.276 17.618 87 HG3 ARG 10 HG3 ARG 10 0.304 10.633 18.573 88 HD2 ARG 10 HD2 ARG 10 0.310 8.688 19.964 89 HD3 ARG 10 HD3 ARG 10 -0.990 9.747 20.511 90 HE ARG 10 HE ARG 10 -1.828 7.737 18.631 91 HH11 ARG 10 HH11 ARG 10 -1.273 8.482 21.985 92 HH12 ARG 10 HH12 ARG 10 -2.361 7.268 22.570 93 HH21 ARG 10 HH21 ARG 10 -3.264 6.134 19.388 94 HH22 ARG 10 HH22 ARG 10 -3.493 5.932 21.092 95 H CYS 11 H CYS 11 -0.004 12.502 15.306 96 HA CYS 11 HA CYS 11 -1.559 10.997 13.306 97 HB2 CYS 11 HB2 CYS 11 0.193 13.442 12.998 98 HB3 CYS 11 HB3 CYS 11 -0.452 12.529 11.638 99 H VAL 12 H VAL 12 -0.620 9.340 12.297 100 HA VAL 12 HA VAL 12 2.291 9.182 12.135 101 HB VAL 12 HB VAL 12 2.190 6.760 12.868 102 HG11 VAL 12 HG11 VAL 12 2.746 8.990 14.260 103 HG12 VAL 12 HG12 VAL 12 1.434 8.339 15.244 104 HG13 VAL 12 HG13 VAL 12 2.873 7.367 14.934 105 HG21 VAL 12 HG21 VAL 12 0.363 5.922 14.049 106 HG22 VAL 12 HG22 VAL 12 -0.335 7.522 14.294 107 HG23 VAL 12 HG23 VAL 12 -0.379 6.777 12.697 108 H THR 13 H THR 13 3.059 7.769 10.519 109 HA THR 13 HA THR 13 1.005 7.003 8.550 110 HB THR 13 HB THR 13 3.724 7.083 7.517 111 HG1 THR 13 HG1 THR 13 4.030 9.297 7.722 112 HG21 THR 13 HG21 THR 13 2.645 8.491 5.804 113 HG22 THR 13 HG22 THR 13 1.174 8.527 6.778 114 HG23 THR 13 HG23 THR 13 1.747 7.003 6.101 115 H TYR 14 H TYR 14 0.594 4.891 8.708 116 HA TYR 14 HA TYR 14 2.843 3.047 9.162 117 HB2 TYR 14 HB2 TYR 14 -0.033 2.998 9.918 118 HB3 TYR 14 HB3 TYR 14 0.726 1.455 9.539 119 HD1 TYR 14 HD1 TYR 14 3.294 1.451 10.658 120 HD2 TYR 14 HD2 TYR 14 -0.188 3.362 12.183 121 HE1 TYR 14 HE1 TYR 14 4.242 1.356 12.926 122 HE2 TYR 14 HE2 TYR 14 0.750 3.273 14.454 123 HH TYR 14 HH TYR 14 2.681 2.942 15.637 124 H CYS 15 H CYS 15 3.458 1.708 7.594 125 HA CYS 15 HA CYS 15 1.746 1.495 5.208 126 HB2 CYS 15 HB2 CYS 15 4.738 1.103 5.415 127 HB3 CYS 15 HB3 CYS 15 3.783 1.062 3.936 128 H ARG 16 H ARG 16 0.870 -0.413 4.773 129 HA ARG 16 HA ARG 16 1.050 -2.647 6.385 130 HB2 ARG 16 HB2 ARG 16 0.375 -2.557 3.438 131 HB3 ARG 16 HB3 ARG 16 0.011 -3.891 4.524 132 HG2 ARG 16 HG2 ARG 16 -1.235 -2.039 5.890 133 HG3 ARG 16 HG3 ARG 16 -1.243 -1.199 4.337 134 HD2 ARG 16 HD2 ARG 16 -2.348 -3.947 4.905 135 HD3 ARG 16 HD3 ARG 16 -3.281 -2.483 4.604 136 HE ARG 16 HE ARG 16 -1.605 -2.887 2.416 137 HH11 ARG 16 HH11 ARG 16 -4.308 -4.434 3.970 138 HH12 ARG 16 HH12 ARG 16 -4.906 -5.148 2.510 139 HH21 ARG 16 HH21 ARG 16 -2.380 -3.824 0.487 140 HH22 ARG 16 HH22 ARG 16 -3.808 -4.802 0.530 141 H GLY 17 H GLY 17 2.299 -4.452 6.468 142 HA2 GLY 17 HA2 GLY 17 3.819 -5.726 4.667 143 HA3 GLY 17 HA3 GLY 17 4.831 -4.339 5.048 144 H ARG 18 H ARG 18 5.227 -3.990 7.434 145 HA ARG 18 HA ARG 18 5.302 -6.520 8.918 146 HB2 ARG 18 HB2 ARG 18 7.485 -6.304 7.867 147 HB3 ARG 18 HB3 ARG 18 7.652 -4.668 8.492 148 HG2 ARG 18 HG2 ARG 18 8.077 -5.381 10.633 149 HG3 ARG 18 HG3 ARG 18 7.243 -6.919 10.399 150 HD2 ARG 18 HD2 ARG 18 9.726 -7.106 10.558 151 HD3 ARG 18 HD3 ARG 18 9.039 -7.771 9.077 152 HE ARG 18 HE ARG 18 9.765 -5.115 8.592 153 HH11 ARG 18 HH11 ARG 18 11.257 -8.180 9.301 154 HH12 ARG 18 HH12 ARG 18 12.725 -7.808 8.460 155 HH21 ARG 18 HH21 ARG 18 11.693 -4.613 7.483 156 HH22 ARG 18 HH22 ARG 18 12.972 -5.778 7.427 157 HN1 NH2 19 H1 NH2 19 4.696 -6.311 10.981 158 HN2 NH2 19 H2 NH2 19 4.548 -4.865 11.878 Start of MODEL 18 1 H PCA 1 H PCA 1 1.264 0.114 -0.597 2 HA PCA 1 HA PCA 1 1.477 2.341 -0.386 3 HB2 PCA 1 HB2 PCA 1 -1.062 3.385 0.086 4 HB3 PCA 1 HB3 PCA 1 -0.580 2.871 -1.540 5 HG2 PCA 1 HG2 PCA 1 -2.088 1.241 0.577 6 HG3 PCA 1 HG3 PCA 1 -2.453 1.393 -1.158 7 H CYS 2 H CYS 2 0.374 3.999 1.318 8 HA CYS 2 HA CYS 2 0.661 2.708 3.952 9 HB2 CYS 2 HB2 CYS 2 1.552 5.495 3.181 10 HB3 CYS 2 HB3 CYS 2 1.765 4.730 4.751 11 H ARG 3 H ARG 3 -0.459 3.725 5.723 12 HA ARG 3 HA ARG 3 -2.790 5.312 4.865 13 HB2 ARG 3 HB2 ARG 3 -2.618 2.918 6.652 14 HB3 ARG 3 HB3 ARG 3 -3.867 4.120 6.944 15 HG2 ARG 3 HG2 ARG 3 -4.528 3.831 4.521 16 HG3 ARG 3 HG3 ARG 3 -3.462 2.424 4.500 17 HD2 ARG 3 HD2 ARG 3 -5.666 2.771 6.517 18 HD3 ARG 3 HD3 ARG 3 -5.915 1.980 4.962 19 HE ARG 3 HE ARG 3 -4.557 0.907 7.257 20 HH11 ARG 3 HH11 ARG 3 -4.883 0.755 3.795 21 HH12 ARG 3 HH12 ARG 3 -4.312 -0.876 3.682 22 HH21 ARG 3 HH21 ARG 3 -3.802 -1.240 7.123 23 HH22 ARG 3 HH22 ARG 3 -3.698 -2.011 5.576 24 H ARG 4 H ARG 4 -3.332 7.057 6.077 25 HA ARG 4 HA ARG 4 -1.588 7.653 8.375 26 HB2 ARG 4 HB2 ARG 4 -1.606 9.112 6.202 27 HB3 ARG 4 HB3 ARG 4 -3.096 9.763 6.874 28 HG2 ARG 4 HG2 ARG 4 -1.803 10.293 8.961 29 HG3 ARG 4 HG3 ARG 4 -0.342 9.860 8.072 30 HD2 ARG 4 HD2 ARG 4 -0.624 12.240 7.965 31 HD3 ARG 4 HD3 ARG 4 -0.944 11.566 6.368 32 HE ARG 4 HE ARG 4 -3.297 11.916 7.987 33 HH11 ARG 4 HH11 ARG 4 -1.118 13.409 5.720 34 HH12 ARG 4 HH12 ARG 4 -2.277 14.575 5.176 35 HH21 ARG 4 HH21 ARG 4 -4.831 13.446 7.279 36 HH22 ARG 4 HH22 ARG 4 -4.389 14.596 6.062 37 H LEU 5 H LEU 5 -2.487 7.909 10.317 38 HA LEU 5 HA LEU 5 -5.389 8.383 10.466 39 HB2 LEU 5 HB2 LEU 5 -3.830 6.626 12.351 40 HB3 LEU 5 HB3 LEU 5 -5.575 6.862 12.304 41 HG LEU 5 HG LEU 5 -4.262 5.723 9.892 42 HD11 LEU 5 HD11 LEU 5 -3.174 4.332 11.399 43 HD12 LEU 5 HD12 LEU 5 -4.645 3.438 11.015 44 HD13 LEU 5 HD13 LEU 5 -4.528 4.333 12.531 45 HD21 LEU 5 HD21 LEU 5 -6.413 5.531 9.375 46 HD22 LEU 5 HD22 LEU 5 -6.904 6.010 11.000 47 HD23 LEU 5 HD23 LEU 5 -6.555 4.316 10.647 48 H CYS 6 H CYS 6 -5.888 10.151 11.566 49 HA CYS 6 HA CYS 6 -3.949 11.172 13.537 50 HB2 CYS 6 HB2 CYS 6 -5.781 12.612 11.627 51 HB3 CYS 6 HB3 CYS 6 -5.109 13.415 13.043 52 H TYR 7 H TYR 7 -4.602 11.240 15.580 53 HA TYR 7 HA TYR 7 -7.309 11.872 16.303 54 HB2 TYR 7 HB2 TYR 7 -7.102 9.299 15.746 55 HB3 TYR 7 HB3 TYR 7 -6.400 9.227 17.358 56 HD1 TYR 7 HD1 TYR 7 -7.870 8.612 19.014 57 HD2 TYR 7 HD2 TYR 7 -9.335 10.901 15.740 58 HE1 TYR 7 HE1 TYR 7 -10.124 8.565 19.997 59 HE2 TYR 7 HE2 TYR 7 -11.593 10.860 16.715 60 HH TYR 7 HH TYR 7 -12.807 9.073 18.471 61 H LYS 8 H LYS 8 -7.442 12.683 18.340 62 HA LYS 8 HA LYS 8 -6.694 13.675 20.251 63 HB2 LYS 8 HB2 LYS 8 -5.194 11.058 20.474 64 HB3 LYS 8 HB3 LYS 8 -5.434 12.199 21.791 65 HG2 LYS 8 HG2 LYS 8 -7.764 11.801 21.837 66 HG3 LYS 8 HG3 LYS 8 -7.713 10.922 20.307 67 HD2 LYS 8 HD2 LYS 8 -7.821 9.195 21.834 68 HD3 LYS 8 HD3 LYS 8 -6.079 9.344 21.590 69 HE2 LYS 8 HE2 LYS 8 -6.289 9.218 23.902 70 HE3 LYS 8 HE3 LYS 8 -6.151 10.949 23.599 71 HZ1 LYS 8 HZ1 LYS 8 -8.334 11.309 24.113 72 HZ2 LYS 8 HZ2 LYS 8 -8.001 10.021 25.158 73 HZ3 LYS 8 HZ3 LYS 8 -8.822 9.741 23.705 74 H GLN 9 H GLN 9 -5.294 14.461 17.962 75 HA GLN 9 HA GLN 9 -3.450 15.642 17.351 76 HB2 GLN 9 HB2 GLN 9 -2.530 15.441 20.214 77 HB3 GLN 9 HB3 GLN 9 -2.135 16.688 19.038 78 HG2 GLN 9 HG2 GLN 9 -4.734 17.070 19.059 79 HG3 GLN 9 HG3 GLN 9 -4.606 16.303 20.641 80 HE21 GLN 9 HE21 GLN 9 -4.372 19.171 18.937 81 HE22 GLN 9 HE22 GLN 9 -3.621 20.139 20.154 82 H ARG 10 H ARG 10 -3.428 12.784 17.164 83 HA ARG 10 HA ARG 10 -0.523 12.329 17.287 84 HB2 ARG 10 HB2 ARG 10 -1.831 11.069 19.059 85 HB3 ARG 10 HB3 ARG 10 -2.578 10.170 17.746 86 HG2 ARG 10 HG2 ARG 10 -0.901 8.731 18.109 87 HG3 ARG 10 HG3 ARG 10 0.031 9.863 17.126 88 HD2 ARG 10 HD2 ARG 10 0.511 11.055 19.364 89 HD3 ARG 10 HD3 ARG 10 -0.023 9.548 20.107 90 HE ARG 10 HE ARG 10 1.846 8.809 18.238 91 HH11 ARG 10 HH11 ARG 10 1.778 10.897 21.023 92 HH12 ARG 10 HH12 ARG 10 3.452 10.658 21.406 93 HH21 ARG 10 HH21 ARG 10 4.049 8.485 18.732 94 HH22 ARG 10 HH22 ARG 10 4.742 9.286 20.101 95 H CYS 11 H CYS 11 0.070 12.459 15.211 96 HA CYS 11 HA CYS 11 -1.520 10.976 13.220 97 HB2 CYS 11 HB2 CYS 11 0.238 13.413 12.891 98 HB3 CYS 11 HB3 CYS 11 -0.431 12.502 11.541 99 H VAL 12 H VAL 12 -0.595 9.315 12.204 100 HA VAL 12 HA VAL 12 2.313 9.150 12.016 101 HB VAL 12 HB VAL 12 2.202 6.722 12.745 102 HG11 VAL 12 HG11 VAL 12 3.235 8.428 14.123 103 HG12 VAL 12 HG12 VAL 12 1.664 8.871 14.792 104 HG13 VAL 12 HG13 VAL 12 2.354 7.284 15.135 105 HG21 VAL 12 HG21 VAL 12 -0.277 7.507 14.233 106 HG22 VAL 12 HG22 VAL 12 -0.378 6.789 12.626 107 HG23 VAL 12 HG23 VAL 12 0.386 5.899 13.943 108 H THR 13 H THR 13 3.061 7.722 10.397 109 HA THR 13 HA THR 13 0.994 6.997 8.430 110 HB THR 13 HB THR 13 3.707 6.962 7.396 111 HG1 THR 13 HG1 THR 13 4.395 8.763 8.252 112 HG21 THR 13 HG21 THR 13 1.262 8.587 6.680 113 HG22 THR 13 HG22 THR 13 1.686 7.011 6.013 114 HG23 THR 13 HG23 THR 13 2.709 8.409 5.690 115 H TYR 14 H TYR 14 0.497 4.905 8.703 116 HA TYR 14 HA TYR 14 2.639 2.982 9.244 117 HB2 TYR 14 HB2 TYR 14 -0.299 3.027 9.690 118 HB3 TYR 14 HB3 TYR 14 0.439 1.462 9.368 119 HD1 TYR 14 HD1 TYR 14 1.150 0.238 11.186 120 HD2 TYR 14 HD2 TYR 14 1.040 4.480 11.496 121 HE1 TYR 14 HE1 TYR 14 1.845 0.078 13.541 122 HE2 TYR 14 HE2 TYR 14 1.736 4.332 13.851 123 HH TYR 14 HH TYR 14 2.246 1.188 15.422 124 H CYS 15 H CYS 15 3.426 1.725 7.695 125 HA CYS 15 HA CYS 15 1.905 1.483 5.183 126 HB2 CYS 15 HB2 CYS 15 4.893 1.192 5.550 127 HB3 CYS 15 HB3 CYS 15 4.013 1.235 4.025 128 H ARG 16 H ARG 16 2.243 -0.544 3.974 129 HA ARG 16 HA ARG 16 1.566 -2.787 5.451 130 HB2 ARG 16 HB2 ARG 16 2.237 -4.078 3.380 131 HB3 ARG 16 HB3 ARG 16 1.076 -2.781 3.129 132 HG2 ARG 16 HG2 ARG 16 2.503 -1.559 1.880 133 HG3 ARG 16 HG3 ARG 16 3.919 -2.069 2.800 134 HD2 ARG 16 HD2 ARG 16 4.419 -3.494 1.172 135 HD3 ARG 16 HD3 ARG 16 2.927 -4.367 1.518 136 HE ARG 16 HE ARG 16 3.426 -2.587 -0.688 137 HH11 ARG 16 HH11 ARG 16 0.999 -4.070 1.318 138 HH12 ARG 16 HH12 ARG 16 -0.258 -3.918 0.137 139 HH21 ARG 16 HH21 ARG 16 1.779 -2.381 -2.252 140 HH22 ARG 16 HH22 ARG 16 0.188 -2.958 -1.896 141 H GLY 17 H GLY 17 2.686 -4.641 6.107 142 HA2 GLY 17 HA2 GLY 17 5.580 -4.713 5.875 143 HA3 GLY 17 HA3 GLY 17 4.966 -4.458 7.500 144 H ARG 18 H ARG 18 5.761 -6.745 5.149 145 HA ARG 18 HA ARG 18 4.485 -8.871 6.743 146 HB2 ARG 18 HB2 ARG 18 3.701 -8.414 4.278 147 HB3 ARG 18 HB3 ARG 18 5.174 -9.278 3.860 148 HG2 ARG 18 HG2 ARG 18 4.336 -11.127 5.391 149 HG3 ARG 18 HG3 ARG 18 2.785 -10.288 5.361 150 HD2 ARG 18 HD2 ARG 18 3.159 -10.356 2.765 151 HD3 ARG 18 HD3 ARG 18 4.228 -11.699 3.166 152 HE ARG 18 HE ARG 18 1.364 -11.694 3.233 153 HH11 ARG 18 HH11 ARG 18 4.232 -13.121 4.596 154 HH12 ARG 18 HH12 ARG 18 3.441 -14.595 5.050 155 HH21 ARG 18 HH21 ARG 18 0.313 -13.629 3.825 156 HH22 ARG 18 HH22 ARG 18 1.212 -14.882 4.610 157 HN1 NH2 19 H1 NH2 19 7.171 -8.219 4.491 158 HN2 NH2 19 H2 NH2 19 8.329 -9.242 5.217 Start of MODEL 19 1 H PCA 1 H PCA 1 1.330 -0.553 -0.063 2 HA PCA 1 HA PCA 1 1.103 1.672 -0.262 3 HB2 PCA 1 HB2 PCA 1 -1.538 2.306 0.356 4 HB3 PCA 1 HB3 PCA 1 -1.118 1.588 -1.209 5 HG2 PCA 1 HG2 PCA 1 -2.054 0.146 1.331 6 HG3 PCA 1 HG3 PCA 1 -2.605 -0.107 -0.342 7 H CYS 2 H CYS 2 0.039 3.445 1.233 8 HA CYS 2 HA CYS 2 0.663 2.711 4.019 9 HB2 CYS 2 HB2 CYS 2 1.324 5.291 2.581 10 HB3 CYS 2 HB3 CYS 2 1.602 4.987 4.292 11 H ARG 3 H ARG 3 -0.351 4.054 5.661 12 HA ARG 3 HA ARG 3 -2.743 5.497 4.778 13 HB2 ARG 3 HB2 ARG 3 -2.653 3.052 6.486 14 HB3 ARG 3 HB3 ARG 3 -3.835 4.294 6.873 15 HG2 ARG 3 HG2 ARG 3 -4.367 4.112 4.299 16 HG3 ARG 3 HG3 ARG 3 -3.662 2.508 4.509 17 HD2 ARG 3 HD2 ARG 3 -5.890 2.098 4.934 18 HD3 ARG 3 HD3 ARG 3 -5.261 2.375 6.557 19 HE ARG 3 HE ARG 3 -6.577 4.235 6.702 20 HH11 ARG 3 HH11 ARG 3 -6.263 3.337 3.353 21 HH12 ARG 3 HH12 ARG 3 -7.412 4.507 2.797 22 HH21 ARG 3 HH21 ARG 3 -8.093 5.780 5.980 23 HH22 ARG 3 HH22 ARG 3 -8.452 5.896 4.291 24 H ARG 4 H ARG 4 -3.316 7.206 6.056 25 HA ARG 4 HA ARG 4 -1.533 7.769 8.331 26 HB2 ARG 4 HB2 ARG 4 -1.204 9.390 6.599 27 HB3 ARG 4 HB3 ARG 4 -2.936 9.623 6.408 28 HG2 ARG 4 HG2 ARG 4 -3.102 10.963 8.242 29 HG3 ARG 4 HG3 ARG 4 -1.742 10.197 9.063 30 HD2 ARG 4 HD2 ARG 4 -0.475 11.905 8.419 31 HD3 ARG 4 HD3 ARG 4 -0.667 11.354 6.756 32 HE ARG 4 HE ARG 4 -1.956 13.611 8.001 33 HH11 ARG 4 HH11 ARG 4 -2.066 11.301 5.398 34 HH12 ARG 4 HH12 ARG 4 -3.039 12.305 4.375 35 HH21 ARG 4 HH21 ARG 4 -3.238 14.942 6.663 36 HH22 ARG 4 HH22 ARG 4 -3.705 14.376 5.095 37 H LEU 5 H LEU 5 -2.401 7.903 10.293 38 HA LEU 5 HA LEU 5 -5.311 8.310 10.511 39 HB2 LEU 5 HB2 LEU 5 -3.627 6.653 12.376 40 HB3 LEU 5 HB3 LEU 5 -5.383 6.803 12.365 41 HG LEU 5 HG LEU 5 -4.039 5.691 9.951 42 HD11 LEU 5 HD11 LEU 5 -4.737 3.539 11.654 43 HD12 LEU 5 HD12 LEU 5 -3.654 4.605 12.549 44 HD13 LEU 5 HD13 LEU 5 -3.154 3.949 10.991 45 HD21 LEU 5 HD21 LEU 5 -6.614 5.027 11.377 46 HD22 LEU 5 HD22 LEU 5 -6.090 4.406 9.811 47 HD23 LEU 5 HD23 LEU 5 -6.461 6.121 10.002 48 H CYS 6 H CYS 6 -5.863 10.070 11.600 49 HA CYS 6 HA CYS 6 -3.952 11.174 13.554 50 HB2 CYS 6 HB2 CYS 6 -5.779 12.560 11.601 51 HB3 CYS 6 HB3 CYS 6 -5.122 13.392 13.005 52 H TYR 7 H TYR 7 -4.641 11.356 15.583 53 HA TYR 7 HA TYR 7 -7.350 11.956 16.264 54 HB2 TYR 7 HB2 TYR 7 -7.139 9.369 15.720 55 HB3 TYR 7 HB3 TYR 7 -6.498 9.311 17.358 56 HD1 TYR 7 HD1 TYR 7 -8.016 8.803 19.007 57 HD2 TYR 7 HD2 TYR 7 -9.373 10.910 15.570 58 HE1 TYR 7 HE1 TYR 7 -10.305 8.783 19.906 59 HE2 TYR 7 HE2 TYR 7 -11.666 10.897 16.460 60 HH TYR 7 HH TYR 7 -13.032 9.893 18.013 61 H LYS 8 H LYS 8 -7.496 12.796 18.285 62 HA LYS 8 HA LYS 8 -6.763 13.788 20.201 63 HB2 LYS 8 HB2 LYS 8 -5.385 11.109 20.445 64 HB3 LYS 8 HB3 LYS 8 -5.498 12.281 21.751 65 HG2 LYS 8 HG2 LYS 8 -8.044 12.140 21.348 66 HG3 LYS 8 HG3 LYS 8 -7.660 10.645 20.491 67 HD2 LYS 8 HD2 LYS 8 -6.619 11.148 23.259 68 HD3 LYS 8 HD3 LYS 8 -8.249 10.519 23.002 69 HE2 LYS 8 HE2 LYS 8 -7.055 8.569 23.208 70 HE3 LYS 8 HE3 LYS 8 -7.019 8.801 21.461 71 HZ1 LYS 8 HZ1 LYS 8 -4.821 9.048 21.481 72 HZ2 LYS 8 HZ2 LYS 8 -4.853 8.428 23.053 73 HZ3 LYS 8 HZ3 LYS 8 -4.847 10.101 22.805 74 H GLN 9 H GLN 9 -5.306 14.528 17.937 75 HA GLN 9 HA GLN 9 -3.425 15.666 17.352 76 HB2 GLN 9 HB2 GLN 9 -2.563 15.459 20.234 77 HB3 GLN 9 HB3 GLN 9 -2.113 16.687 19.058 78 HG2 GLN 9 HG2 GLN 9 -4.783 16.296 20.377 79 HG3 GLN 9 HG3 GLN 9 -3.676 17.656 20.553 80 HE21 GLN 9 HE21 GLN 9 -3.733 19.291 19.104 81 HE22 GLN 9 HE22 GLN 9 -4.845 19.379 17.786 82 H ARG 10 H ARG 10 -3.462 12.808 17.178 83 HA ARG 10 HA ARG 10 -0.572 12.288 17.356 84 HB2 ARG 10 HB2 ARG 10 -1.866 11.059 19.119 85 HB3 ARG 10 HB3 ARG 10 -2.723 10.221 17.832 86 HG2 ARG 10 HG2 ARG 10 -0.838 9.030 17.179 87 HG3 ARG 10 HG3 ARG 10 0.265 10.154 17.977 88 HD2 ARG 10 HD2 ARG 10 0.294 8.785 19.727 89 HD3 ARG 10 HD3 ARG 10 -1.405 9.174 19.997 90 HE ARG 10 HE ARG 10 -0.330 6.743 18.885 91 HH11 ARG 10 HH11 ARG 10 -3.128 8.797 19.159 92 HH12 ARG 10 HH12 ARG 10 -4.256 7.524 18.829 93 HH21 ARG 10 HH21 ARG 10 -1.808 5.059 18.450 94 HH22 ARG 10 HH22 ARG 10 -3.504 5.399 18.428 95 H CYS 11 H CYS 11 0.002 12.479 15.265 96 HA CYS 11 HA CYS 11 -1.555 10.973 13.268 97 HB2 CYS 11 HB2 CYS 11 0.206 13.409 12.948 98 HB3 CYS 11 HB3 CYS 11 -0.460 12.500 11.596 99 H VAL 12 H VAL 12 -0.616 9.313 12.262 100 HA VAL 12 HA VAL 12 2.294 9.153 12.099 101 HB VAL 12 HB VAL 12 2.194 6.734 12.836 102 HG11 VAL 12 HG11 VAL 12 1.426 8.372 15.183 103 HG12 VAL 12 HG12 VAL 12 2.823 7.322 14.939 104 HG13 VAL 12 HG13 VAL 12 2.791 8.931 14.218 105 HG21 VAL 12 HG21 VAL 12 0.348 6.075 14.290 106 HG22 VAL 12 HG22 VAL 12 -0.461 7.610 13.974 107 HG23 VAL 12 HG23 VAL 12 -0.231 6.449 12.666 108 H THR 13 H THR 13 3.060 7.744 10.479 109 HA THR 13 HA THR 13 1.001 6.962 8.522 110 HB THR 13 HB THR 13 3.721 7.078 7.480 111 HG1 THR 13 HG1 THR 13 3.672 9.465 7.535 112 HG21 THR 13 HG21 THR 13 2.619 8.442 5.754 113 HG22 THR 13 HG22 THR 13 1.151 8.478 6.731 114 HG23 THR 13 HG23 THR 13 1.735 6.951 6.072 115 H TYR 14 H TYR 14 0.618 4.846 8.662 116 HA TYR 14 HA TYR 14 2.890 3.028 9.098 117 HB2 TYR 14 HB2 TYR 14 0.027 2.948 9.897 118 HB3 TYR 14 HB3 TYR 14 0.796 1.414 9.508 119 HD1 TYR 14 HD1 TYR 14 3.401 1.481 10.581 120 HD2 TYR 14 HD2 TYR 14 -0.117 3.270 12.172 121 HE1 TYR 14 HE1 TYR 14 4.384 1.398 12.834 122 HE2 TYR 14 HE2 TYR 14 0.857 3.193 14.428 123 HH TYR 14 HH TYR 14 3.855 1.523 15.081 124 H CYS 15 H CYS 15 3.513 1.731 7.502 125 HA CYS 15 HA CYS 15 1.729 1.437 5.176 126 HB2 CYS 15 HB2 CYS 15 4.738 1.157 5.194 127 HB3 CYS 15 HB3 CYS 15 3.681 1.230 3.787 128 H ARG 16 H ARG 16 1.642 -0.590 4.112 129 HA ARG 16 HA ARG 16 1.522 -2.815 5.818 130 HB2 ARG 16 HB2 ARG 16 1.400 -2.467 2.841 131 HB3 ARG 16 HB3 ARG 16 1.431 -4.080 3.542 132 HG2 ARG 16 HG2 ARG 16 -0.585 -1.985 4.309 133 HG3 ARG 16 HG3 ARG 16 -0.845 -3.166 3.023 134 HD2 ARG 16 HD2 ARG 16 -0.283 -4.931 4.793 135 HD3 ARG 16 HD3 ARG 16 -0.518 -3.638 5.970 136 HE ARG 16 HE ARG 16 -2.553 -5.013 4.475 137 HH11 ARG 16 HH11 ARG 16 -1.733 -2.102 6.197 138 HH12 ARG 16 HH12 ARG 16 -3.380 -1.692 6.549 139 HH21 ARG 16 HH21 ARG 16 -4.724 -4.484 4.931 140 HH22 ARG 16 HH22 ARG 16 -5.080 -3.047 5.829 141 H GLY 17 H GLY 17 2.927 -4.410 6.312 142 HA2 GLY 17 HA2 GLY 17 5.152 -5.179 4.774 143 HA3 GLY 17 HA3 GLY 17 5.688 -4.019 5.980 144 H ARG 18 H ARG 18 7.004 -5.820 6.755 145 HA ARG 18 HA ARG 18 5.863 -8.176 7.812 146 HB2 ARG 18 HB2 ARG 18 8.329 -7.659 7.250 147 HB3 ARG 18 HB3 ARG 18 8.397 -6.935 8.852 148 HG2 ARG 18 HG2 ARG 18 7.665 -9.094 9.813 149 HG3 ARG 18 HG3 ARG 18 7.736 -9.797 8.195 150 HD2 ARG 18 HD2 ARG 18 9.803 -10.374 9.020 151 HD3 ARG 18 HD3 ARG 18 10.173 -8.848 8.216 152 HE ARG 18 HE ARG 18 10.719 -7.980 10.251 153 HH11 ARG 18 HH11 ARG 18 8.681 -10.759 10.743 154 HH12 ARG 18 HH12 ARG 18 8.834 -10.729 12.469 155 HH21 ARG 18 HH21 ARG 18 10.929 -7.929 12.521 156 HH22 ARG 18 HH22 ARG 18 10.113 -9.118 13.479 157 HN1 NH2 19 H1 NH2 19 5.594 -8.787 10.028 158 HN2 NH2 19 H2 NH2 19 5.166 -7.667 11.243 Start of MODEL 20 1 H PCA 1 H PCA 1 1.334 -0.586 -0.117 2 HA PCA 1 HA PCA 1 0.932 1.618 -0.288 3 HB2 PCA 1 HB2 PCA 1 -1.749 2.034 0.338 4 HB3 PCA 1 HB3 PCA 1 -1.278 1.370 -1.235 5 HG2 PCA 1 HG2 PCA 1 -2.094 -0.174 1.285 6 HG3 PCA 1 HG3 PCA 1 -2.626 -0.446 -0.389 7 H CYS 2 H CYS 2 0.119 3.355 1.171 8 HA CYS 2 HA CYS 2 0.624 2.598 3.975 9 HB2 CYS 2 HB2 CYS 2 1.345 5.165 2.544 10 HB3 CYS 2 HB3 CYS 2 1.608 4.851 4.257 11 H ARG 3 H ARG 3 -0.324 4.062 5.598 12 HA ARG 3 HA ARG 3 -2.672 5.553 4.712 13 HB2 ARG 3 HB2 ARG 3 -2.733 3.135 6.499 14 HB3 ARG 3 HB3 ARG 3 -3.968 4.381 6.618 15 HG2 ARG 3 HG2 ARG 3 -4.089 3.974 4.000 16 HG3 ARG 3 HG3 ARG 3 -3.472 2.393 4.482 17 HD2 ARG 3 HD2 ARG 3 -5.832 2.214 4.472 18 HD3 ARG 3 HD3 ARG 3 -5.347 2.307 6.165 19 HE ARG 3 HE ARG 3 -6.455 4.306 6.340 20 HH11 ARG 3 HH11 ARG 3 -6.081 3.486 2.978 21 HH12 ARG 3 HH12 ARG 3 -7.113 4.760 2.418 22 HH21 ARG 3 HH21 ARG 3 -7.815 5.988 5.616 23 HH22 ARG 3 HH22 ARG 3 -8.097 6.184 3.918 24 H ARG 4 H ARG 4 -3.238 7.226 6.051 25 HA ARG 4 HA ARG 4 -1.507 7.633 8.402 26 HB2 ARG 4 HB2 ARG 4 -1.142 9.209 6.493 27 HB3 ARG 4 HB3 ARG 4 -2.798 9.764 6.693 28 HG2 ARG 4 HG2 ARG 4 -2.340 10.751 8.766 29 HG3 ARG 4 HG3 ARG 4 -0.821 9.869 8.943 30 HD2 ARG 4 HD2 ARG 4 -1.151 11.700 6.618 31 HD3 ARG 4 HD3 ARG 4 -0.865 12.402 8.210 32 HE ARG 4 HE ARG 4 1.059 10.487 7.959 33 HH11 ARG 4 HH11 ARG 4 0.078 13.244 6.074 34 HH12 ARG 4 HH12 ARG 4 1.667 13.548 5.453 35 HH21 ARG 4 HH21 ARG 4 3.156 10.877 7.148 36 HH22 ARG 4 HH22 ARG 4 3.416 12.201 6.064 37 H LEU 5 H LEU 5 -2.447 7.908 10.328 38 HA LEU 5 HA LEU 5 -5.339 8.464 10.399 39 HB2 LEU 5 HB2 LEU 5 -3.869 6.675 12.322 40 HB3 LEU 5 HB3 LEU 5 -5.608 6.945 12.226 41 HG LEU 5 HG LEU 5 -4.234 5.778 9.858 42 HD11 LEU 5 HD11 LEU 5 -3.443 4.021 10.952 43 HD12 LEU 5 HD12 LEU 5 -5.094 3.618 11.423 44 HD13 LEU 5 HD13 LEU 5 -4.096 4.618 12.478 45 HD21 LEU 5 HD21 LEU 5 -6.436 4.432 9.986 46 HD22 LEU 5 HD22 LEU 5 -6.500 6.124 9.494 47 HD23 LEU 5 HD23 LEU 5 -6.938 5.666 11.141 48 H CYS 6 H CYS 6 -5.912 10.149 11.608 49 HA CYS 6 HA CYS 6 -3.969 11.175 13.573 50 HB2 CYS 6 HB2 CYS 6 -5.793 12.635 11.672 51 HB3 CYS 6 HB3 CYS 6 -5.132 13.420 13.102 52 H TYR 7 H TYR 7 -4.636 11.214 15.612 53 HA TYR 7 HA TYR 7 -7.356 11.819 16.319 54 HB2 TYR 7 HB2 TYR 7 -7.104 9.246 15.755 55 HB3 TYR 7 HB3 TYR 7 -6.424 9.184 17.377 56 HD1 TYR 7 HD1 TYR 7 -7.885 8.663 19.076 57 HD2 TYR 7 HD2 TYR 7 -9.381 10.700 15.652 58 HE1 TYR 7 HE1 TYR 7 -10.153 8.582 20.025 59 HE2 TYR 7 HE2 TYR 7 -11.653 10.626 16.593 60 HH TYR 7 HH TYR 7 -12.405 8.765 19.432 61 H LYS 8 H LYS 8 -7.511 12.629 18.354 62 HA LYS 8 HA LYS 8 -6.788 13.624 20.273 63 HB2 LYS 8 HB2 LYS 8 -5.377 10.962 20.453 64 HB3 LYS 8 HB3 LYS 8 -5.408 12.128 21.770 65 HG2 LYS 8 HG2 LYS 8 -7.842 11.984 21.848 66 HG3 LYS 8 HG3 LYS 8 -7.819 10.825 20.517 67 HD2 LYS 8 HD2 LYS 8 -8.026 9.562 22.515 68 HD3 LYS 8 HD3 LYS 8 -6.359 9.365 21.966 69 HE2 LYS 8 HE2 LYS 8 -5.600 11.006 23.571 70 HE3 LYS 8 HE3 LYS 8 -7.260 11.338 24.063 71 HZ1 LYS 8 HZ1 LYS 8 -5.939 9.806 25.539 72 HZ2 LYS 8 HZ2 LYS 8 -6.045 8.650 24.310 73 HZ3 LYS 8 HZ3 LYS 8 -7.453 9.231 25.046 74 H GLN 9 H GLN 9 -5.376 14.427 17.998 75 HA GLN 9 HA GLN 9 -3.538 15.627 17.405 76 HB2 GLN 9 HB2 GLN 9 -2.654 15.425 20.281 77 HB3 GLN 9 HB3 GLN 9 -2.235 16.669 19.111 78 HG2 GLN 9 HG2 GLN 9 -4.610 17.369 19.077 79 HG3 GLN 9 HG3 GLN 9 -4.932 16.200 20.357 80 HE21 GLN 9 HE21 GLN 9 -5.327 19.023 20.474 81 HE22 GLN 9 HE22 GLN 9 -4.308 19.633 21.729 82 H ARG 10 H ARG 10 -3.490 12.770 17.211 83 HA ARG 10 HA ARG 10 -0.582 12.340 17.358 84 HB2 ARG 10 HB2 ARG 10 -1.873 11.063 19.118 85 HB3 ARG 10 HB3 ARG 10 -2.633 10.173 17.806 86 HG2 ARG 10 HG2 ARG 10 -0.957 8.727 18.165 87 HG3 ARG 10 HG3 ARG 10 -0.039 9.849 17.159 88 HD2 ARG 10 HD2 ARG 10 0.790 10.981 19.144 89 HD3 ARG 10 HD3 ARG 10 -0.177 9.925 20.171 90 HE ARG 10 HE ARG 10 1.489 8.335 18.578 91 HH11 ARG 10 HH11 ARG 10 1.703 10.628 21.189 92 HH12 ARG 10 HH12 ARG 10 3.148 9.939 21.850 93 HH21 ARG 10 HH21 ARG 10 3.393 7.418 19.440 94 HH22 ARG 10 HH22 ARG 10 4.109 8.113 20.853 95 H CYS 11 H CYS 11 0.035 12.466 15.289 96 HA CYS 11 HA CYS 11 -1.527 10.980 13.281 97 HB2 CYS 11 HB2 CYS 11 0.220 13.425 12.961 98 HB3 CYS 11 HB3 CYS 11 -0.454 12.518 11.612 99 H VAL 12 H VAL 12 -0.576 9.328 12.270 100 HA VAL 12 HA VAL 12 2.335 9.192 12.106 101 HB VAL 12 HB VAL 12 2.244 6.764 12.833 102 HG11 VAL 12 HG11 VAL 12 1.499 8.493 15.144 103 HG12 VAL 12 HG12 VAL 12 2.808 7.320 14.988 104 HG13 VAL 12 HG13 VAL 12 2.935 8.893 14.200 105 HG21 VAL 12 HG21 VAL 12 0.397 6.169 14.367 106 HG22 VAL 12 HG22 VAL 12 -0.431 7.655 13.905 107 HG23 VAL 12 HG23 VAL 12 -0.138 6.399 12.704 108 H THR 13 H THR 13 3.110 7.773 10.492 109 HA THR 13 HA THR 13 1.070 7.048 8.498 110 HB THR 13 HB THR 13 3.809 7.007 7.522 111 HG1 THR 13 HG1 THR 13 4.345 8.714 8.735 112 HG21 THR 13 HG21 THR 13 1.323 8.534 6.742 113 HG22 THR 13 HG22 THR 13 1.894 7.019 6.044 114 HG23 THR 13 HG23 THR 13 2.818 8.503 5.808 115 H TYR 14 H TYR 14 0.568 4.956 8.672 116 HA TYR 14 HA TYR 14 2.716 3.023 9.207 117 HB2 TYR 14 HB2 TYR 14 -0.193 3.095 9.814 118 HB3 TYR 14 HB3 TYR 14 0.514 1.521 9.464 119 HD1 TYR 14 HD1 TYR 14 2.873 1.162 10.747 120 HD2 TYR 14 HD2 TYR 14 -0.298 3.691 12.033 121 HE1 TYR 14 HE1 TYR 14 3.700 1.015 13.059 122 HE2 TYR 14 HE2 TYR 14 0.521 3.552 14.348 123 HH TYR 14 HH TYR 14 1.927 1.850 15.704 124 H CYS 15 H CYS 15 3.394 1.725 7.637 125 HA CYS 15 HA CYS 15 1.739 1.489 5.210 126 HB2 CYS 15 HB2 CYS 15 4.742 1.207 5.442 127 HB3 CYS 15 HB3 CYS 15 3.801 1.167 3.956 128 H ARG 16 H ARG 16 1.115 -0.474 4.551 129 HA ARG 16 HA ARG 16 1.292 -2.711 6.214 130 HB2 ARG 16 HB2 ARG 16 0.728 -2.632 3.244 131 HB3 ARG 16 HB3 ARG 16 0.372 -3.977 4.318 132 HG2 ARG 16 HG2 ARG 16 -1.021 -2.223 5.630 133 HG3 ARG 16 HG3 ARG 16 -0.958 -1.316 4.118 134 HD2 ARG 16 HD2 ARG 16 -1.770 -4.195 4.122 135 HD3 ARG 16 HD3 ARG 16 -2.934 -2.944 4.558 136 HE ARG 16 HE ARG 16 -1.626 -2.324 2.114 137 HH11 ARG 16 HH11 ARG 16 -4.097 -4.348 3.498 138 HH12 ARG 16 HH12 ARG 16 -4.993 -4.488 2.021 139 HH21 ARG 16 HH21 ARG 16 -2.795 -2.502 0.163 140 HH22 ARG 16 HH22 ARG 16 -4.251 -3.438 0.125 141 H GLY 17 H GLY 17 2.560 -4.536 6.223 142 HA2 GLY 17 HA2 GLY 17 5.025 -4.358 4.608 143 HA3 GLY 17 HA3 GLY 17 4.930 -5.090 6.203 144 H ARG 18 H ARG 18 4.707 -7.229 6.316 145 HA ARG 18 HA ARG 18 4.483 -8.737 3.863 146 HB2 ARG 18 HB2 ARG 18 4.796 -9.646 6.731 147 HB3 ARG 18 HB3 ARG 18 4.860 -10.702 5.326 148 HG2 ARG 18 HG2 ARG 18 6.718 -8.371 5.553 149 HG3 ARG 18 HG3 ARG 18 7.059 -9.885 6.394 150 HD2 ARG 18 HD2 ARG 18 7.395 -11.048 4.447 151 HD3 ARG 18 HD3 ARG 18 6.340 -9.993 3.509 152 HE ARG 18 HE ARG 18 8.534 -8.478 4.282 153 HH11 ARG 18 HH11 ARG 18 7.875 -11.277 2.321 154 HH12 ARG 18 HH12 ARG 18 9.206 -10.998 1.246 155 HH21 ARG 18 HH21 ARG 18 10.288 -8.100 2.875 156 HH22 ARG 18 HH22 ARG 18 10.577 -9.190 1.562 157 HN1 NH2 19 H1 NH2 19 2.445 -8.730 3.064 158 HN2 NH2 19 H2 NH2 19 1.041 -9.285 3.863
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