NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
11303 | 1r9i | 6027 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 HN PCA 1 HN GLP 1 -6.671 4.271 0.706 2 HA PCA 1 HA GLP 1 -7.098 3.860 3.247 3 1HB PCA 1 1HB GLP 1 -7.266 1.689 3.934 4 2HB PCA 1 2HB GLP 1 -5.789 1.210 3.146 5 1HG PCA 1 1HG GLP 1 -8.569 1.200 2.068 6 2HG PCA 1 2HG GLP 1 -7.188 0.176 1.621 7 H ARG 2 H ARG 2 -5.138 2.774 4.763 8 HA ARG 2 HA ARG 2 -2.840 4.528 4.182 9 1HB ARG 2 2HB ARG 2 -3.442 2.716 6.571 10 2HB ARG 2 1HB ARG 2 -2.140 3.886 6.509 11 1HG ARG 2 2HG ARG 2 -3.804 5.720 6.227 12 2HG ARG 2 1HG ARG 2 -5.109 4.550 6.322 13 1HD ARG 2 2HD ARG 2 -4.361 3.885 8.606 14 2HD ARG 2 1HD ARG 2 -3.057 5.061 8.534 15 HE ARG 2 HE ARG 2 -5.865 5.624 9.028 16 1HH1 ARG 2 1HH1 ARG 2 -2.896 6.896 7.761 17 2HH1 ARG 2 2HH1 ARG 2 -3.354 8.541 8.043 18 1HH2 ARG 2 1HH2 ARG 2 -6.459 7.694 9.393 19 2HH2 ARG 2 2HH2 ARG 2 -5.401 9.002 8.979 20 H LEU 3 H LEU 3 -3.037 2.574 2.329 21 HA LEU 3 HA LEU 3 -1.649 0.152 2.790 22 1HB LEU 3 2HB LEU 3 -1.981 1.775 0.226 23 2HB LEU 3 1HB LEU 3 -1.554 0.076 0.282 24 HG LEU 3 HG LEU 3 -4.184 1.185 1.338 25 1HD1 LEU 3 1HD1 LEU 3 -3.983 1.314 -1.145 26 2HD1 LEU 3 2HD1 LEU 3 -5.134 0.074 -0.684 27 3HD1 LEU 3 3HD1 LEU 3 -3.519 -0.379 -1.205 28 1HD2 LEU 3 1HD2 LEU 3 -3.205 -1.685 0.916 29 2HD2 LEU 3 2HD2 LEU 3 -4.807 -1.224 1.466 30 3HD2 LEU 3 3HD2 LEU 3 -3.412 -0.926 2.484 31 H CYS 4 H CYS 4 0.032 0.827 0.299 32 HA CYS 4 HA CYS 4 2.541 0.419 0.972 33 1HB CYS 4 2HB CYS 4 1.835 2.620 -0.926 34 2HB CYS 4 1HB CYS 4 3.287 1.724 -0.888 35 H CYS 5 H CYS 5 1.365 3.748 0.924 36 HA CYS 5 HA CYS 5 3.858 4.541 2.317 37 1HB CYS 5 2HB CYS 5 2.842 5.671 0.222 38 2HB CYS 5 1HB CYS 5 1.695 6.404 1.305 39 H GLY 6 H GLY 6 0.566 3.977 3.041 40 1HA GLY 6 2HA GLY 6 0.309 5.730 5.325 41 2HA GLY 6 1HA GLY 6 -0.692 4.322 4.994 42 H PHE 7 H PHE 7 0.764 2.220 5.103 43 HA PHE 7 HA PHE 7 2.499 2.309 7.513 44 1HB PHE 7 2HB PHE 7 1.369 0.211 8.367 45 2HB PHE 7 1HB PHE 7 0.323 1.602 8.341 46 HD1 PHE 7 HD1 PHE 7 1.225 -1.209 5.955 47 HD2 PHE 7 HD2 PHE 7 -1.842 1.198 7.677 48 HE1 PHE 7 HE1 PHE 7 -0.452 -2.442 4.694 49 HE2 PHE 7 HE2 PHE 7 -3.522 -0.052 6.405 50 HZ PHE 7 HZ PHE 7 -2.822 -1.874 4.899 51 HA HYP 8 HA HYP 8 5.393 0.282 5.202 52 1HB HYP 8 1HB HYP 8 6.798 0.709 6.940 53 2HB HYP 8 2HB HYP 8 6.885 -1.034 7.008 54 1HD HYP 8 1HD1 HYP 8 4.403 1.656 8.384 55 2HD HYP 8 2HD1 HYP 8 3.450 0.216 8.793 56 HOD HYP 8 HD2 HYP 8 5.796 0.472 10.212 57 HG HYP 8 HG HYP 8 5.267 -1.189 8.701 58 H LYS 9 H LYS 9 3.075 -1.679 6.688 59 HA LYS 9 HA LYS 9 4.069 -4.274 6.015 60 1HB LYS 9 2HB LYS 9 1.163 -3.351 6.188 61 2HB LYS 9 1HB LYS 9 1.697 -5.016 6.207 62 1HG LYS 9 2HG LYS 9 3.026 -4.578 8.278 63 2HG LYS 9 1HG LYS 9 2.448 -2.926 8.299 64 1HD LYS 9 2HD LYS 9 0.688 -5.410 8.513 65 2HD LYS 9 1HD LYS 9 1.155 -4.386 9.852 66 1HE LYS 9 2HE LYS 9 -0.547 -3.488 7.478 67 2HE LYS 9 1HE LYS 9 -1.128 -3.832 9.095 68 1HZ LYS 9 1HZ LYS 9 -0.808 -1.488 8.785 69 2HZ LYS 9 2HZ LYS 9 0.823 -1.728 8.376 70 3HZ LYS 9 3HZ LYS 9 0.283 -2.077 9.949 71 H SER 10 H SER 10 2.295 -1.811 4.092 72 HA SER 10 HA SER 10 1.945 -3.677 1.886 73 1HB SER 10 2HB SER 10 1.546 -0.715 2.255 74 2HB SER 10 1HB SER 10 1.106 -1.548 0.741 75 HG SER 10 HG SER 10 -0.488 -2.487 1.760 76 H CYS 11 H CYS 11 4.423 -1.427 2.894 77 HA CYS 11 HA CYS 11 5.691 -0.856 0.440 78 1HB CYS 11 2HB CYS 11 6.949 -1.279 3.137 79 2HB CYS 11 1HB CYS 11 7.820 -0.686 1.760 80 H ARG 12 H ARG 12 5.466 -3.909 1.871 81 HA ARG 12 HA ARG 12 7.979 -4.984 0.840 82 1HB ARG 12 2HB ARG 12 6.827 -5.793 2.882 83 2HB ARG 12 1HB ARG 12 5.477 -6.353 1.913 84 1HG ARG 12 2HG ARG 12 6.987 -7.960 0.728 85 2HG ARG 12 1HG ARG 12 8.343 -7.380 1.681 86 1HD ARG 12 2HD ARG 12 5.843 -8.749 2.798 87 2HD ARG 12 1HD ARG 12 7.428 -9.478 2.618 88 HE ARG 12 HE ARG 12 8.264 -8.159 4.411 89 1HH1 ARG 12 1HH1 ARG 12 4.930 -7.447 3.714 90 2HH1 ARG 12 2HH1 ARG 12 4.694 -6.616 5.213 91 1HH2 ARG 12 1HH2 ARG 12 7.968 -7.110 6.294 92 2HH2 ARG 12 2HH2 ARG 12 6.429 -6.419 6.690 93 H SER 13 H SER 13 5.111 -4.086 -0.547 94 HA SER 13 HA SER 13 4.888 -6.159 -2.597 95 1HB SER 13 2HB SER 13 2.846 -4.961 -1.782 96 2HB SER 13 1HB SER 13 3.513 -3.432 -2.376 97 HG SER 13 HG SER 13 3.265 -5.722 -4.007 98 H ARG 14 H ARG 14 5.188 -5.800 -4.795 99 HA ARG 14 HA ARG 14 7.614 -4.548 -5.534 100 1HB ARG 14 2HB ARG 14 6.606 -6.471 -6.754 101 2HB ARG 14 1HB ARG 14 5.255 -5.482 -7.243 102 1HG ARG 14 2HG ARG 14 6.719 -5.709 -9.146 103 2HG ARG 14 1HG ARG 14 6.845 -4.054 -8.602 104 1HD ARG 14 2HD ARG 14 8.833 -6.267 -7.976 105 2HD ARG 14 1HD ARG 14 9.070 -5.010 -9.182 106 HE ARG 14 HE ARG 14 8.661 -3.529 -6.937 107 1HH1 ARG 14 1HH1 ARG 14 10.665 -6.281 -7.619 108 2HH1 ARG 14 2HH1 ARG 14 11.865 -5.831 -6.456 109 1HH2 ARG 14 1HH2 ARG 14 10.181 -2.947 -5.470 110 2HH2 ARG 14 2HH2 ARG 14 11.591 -3.921 -5.225 111 H GLN 15 H GLN 15 4.283 -3.625 -6.011 112 HA GLN 15 HA GLN 15 4.775 -1.164 -7.426 113 1HB GLN 15 2HB GLN 15 2.698 -2.542 -7.581 114 2HB GLN 15 1HB GLN 15 2.315 -2.160 -5.922 115 1HG GLN 15 2HG GLN 15 2.496 -0.120 -8.184 116 2HG GLN 15 1HG GLN 15 1.003 -0.791 -7.562 117 1HE2 GLN 15 1HE2 GLN 15 1.459 -0.634 -4.767 118 2HE2 GLN 15 2HE2 GLN 15 1.602 1.003 -4.336 119 H CYS 16 H CYS 16 4.347 -1.958 -4.014 120 HA CYS 16 HA CYS 16 4.144 0.819 -3.181 121 1HB CYS 16 2HB CYS 16 4.724 -1.600 -1.532 122 2HB CYS 16 1HB CYS 16 4.361 -0.042 -0.929 123 H LYS 17 H LYS 17 6.801 -1.404 -3.486 124 HA LYS 17 HA LYS 17 8.734 -0.511 -1.763 125 1HB LYS 17 2HB LYS 17 8.953 -2.377 -3.349 126 2HB LYS 17 1HB LYS 17 9.076 -1.291 -4.696 127 1HG LYS 17 2HG LYS 17 11.080 -1.423 -2.411 128 2HG LYS 17 1HG LYS 17 11.286 -2.298 -3.895 129 1HD LYS 17 2HD LYS 17 11.377 0.745 -3.548 130 2HD LYS 17 1HD LYS 17 12.674 -0.333 -3.947 131 1HE LYS 17 2HE LYS 17 10.279 0.124 -5.757 132 2HE LYS 17 1HE LYS 17 11.868 0.832 -5.965 133 1HZ LYS 17 1HZ LYS 17 12.400 -0.951 -7.103 134 2HZ LYS 17 2HZ LYS 17 10.946 -1.729 -6.701 135 3HZ LYS 17 3HZ LYS 17 12.293 -1.867 -5.676 136 HA HYP 18 HA HYP 18 10.291 2.995 -4.461 137 1HB HYP 18 1HB HYP 18 10.177 2.404 -6.627 138 2HB HYP 18 2HB HYP 18 9.064 3.735 -6.755 139 1HD HYP 18 1HD1 HYP 18 7.702 0.100 -5.357 140 2HD HYP 18 2HD1 HYP 18 6.703 1.514 -4.999 141 HOD HYP 18 HD2 HYP 18 7.889 0.111 -7.474 142 HG HYP 18 HG HYP 18 7.268 2.371 -6.985 143 H HIS 19 H HIS 19 7.656 3.171 -2.758 144 HA HIS 19 HA HIS 19 6.698 5.857 -3.433 145 1HB HIS 19 2HB HIS 19 6.102 4.003 -1.084 146 2HB HIS 19 1HB HIS 19 5.307 5.549 -1.334 147 HD1 HIS 19 HD1 HIS 19 3.104 4.152 -1.647 148 HD2 HIS 19 HD2 HIS 19 5.827 3.471 -4.611 149 HE1 HIS 19 HE1 HIS 19 1.883 3.036 -3.477 150 H ARG 20 H ARG 20 6.644 7.556 -1.809 151 HA ARG 20 HA ARG 20 9.283 8.266 -0.947 152 1HB ARG 20 2HB ARG 20 6.588 9.458 -0.146 153 2HB ARG 20 1HB ARG 20 8.138 10.228 0.120 154 1HG ARG 20 2HG ARG 20 6.968 9.531 -2.611 155 2HG ARG 20 1HG ARG 20 6.996 11.127 -1.895 156 1HD ARG 20 2HD ARG 20 9.522 11.059 -1.886 157 2HD ARG 20 1HD ARG 20 9.457 9.479 -2.653 158 HE ARG 20 HE ARG 20 8.879 10.480 -4.679 159 1HH1 ARG 20 1HH1 ARG 20 8.572 12.743 -2.069 160 2HH1 ARG 20 2HH1 ARG 20 8.339 14.097 -3.124 161 1HH2 ARG 20 1HH2 ARG 20 8.581 12.180 -6.027 162 2HH2 ARG 20 2HH2 ARG 20 8.343 13.775 -5.394 163 H CYS 21 H CYS 21 6.629 6.730 0.661 164 HA CYS 21 HA CYS 21 7.817 6.992 3.348 165 1HB CYS 21 2HB CYS 21 5.568 5.329 2.357 166 2HB CYS 21 1HB CYS 21 5.963 5.503 4.039 167 H CY3 22 H CY3 22 7.996 4.894 0.680 168 HA CY3 22 HA CY3 22 9.174 2.669 2.289 169 1HB CY3 22 1HB CY3 22 8.637 1.274 0.354 170 2HB CY3 22 2HB CY3 22 8.127 2.671 -0.548 171 1HN1 CY3 22 1H CY3 22 10.066 5.382 0.738 172 2HN1 CY3 22 2H CY3 22 11.524 4.901 0.036 Start of MODEL 2 1 HN PCA 1 HN GLP 1 -7.385 5.925 3.137 2 HA PCA 1 HA GLP 1 -5.484 7.709 2.770 3 1HB PCA 1 1HB GLP 1 -4.277 8.187 4.600 4 2HB PCA 1 2HB GLP 1 -3.664 6.562 4.684 5 1HG PCA 1 1HG GLP 1 -5.596 7.734 6.434 6 2HG PCA 1 2HG GLP 1 -5.074 6.038 6.403 7 H ARG 2 H ARG 2 -3.119 7.104 2.282 8 HA ARG 2 HA ARG 2 -3.171 4.891 0.427 9 1HB ARG 2 2HB ARG 2 -0.897 6.674 1.389 10 2HB ARG 2 1HB ARG 2 -0.711 5.487 0.117 11 1HG ARG 2 2HG ARG 2 -1.036 7.711 -0.858 12 2HG ARG 2 1HG ARG 2 -2.399 6.693 -1.256 13 1HD ARG 2 2HD ARG 2 -3.782 7.799 0.454 14 2HD ARG 2 1HD ARG 2 -2.409 8.780 0.973 15 HE ARG 2 HE ARG 2 -2.612 9.278 -1.738 16 1HH1 ARG 2 1HH1 ARG 2 -4.814 9.392 0.944 17 2HH1 ARG 2 2HH1 ARG 2 -5.775 10.648 0.241 18 1HH2 ARG 2 1HH2 ARG 2 -3.813 10.871 -2.635 19 2HH2 ARG 2 2HH2 ARG 2 -5.200 11.501 -1.811 20 H LEU 3 H LEU 3 -2.704 2.900 0.805 21 HA LEU 3 HA LEU 3 -2.203 1.755 3.343 22 1HB LEU 3 2HB LEU 3 -1.584 0.577 0.585 23 2HB LEU 3 1HB LEU 3 -1.609 -0.318 2.084 24 HG LEU 3 HG LEU 3 -4.031 0.106 2.344 25 1HD1 LEU 3 1HD1 LEU 3 -4.308 2.234 1.082 26 2HD1 LEU 3 2HD1 LEU 3 -5.365 0.997 0.461 27 3HD1 LEU 3 3HD1 LEU 3 -3.898 1.403 -0.411 28 1HD2 LEU 3 1HD2 LEU 3 -3.207 -1.103 -0.331 29 2HD2 LEU 3 2HD2 LEU 3 -4.732 -1.404 0.487 30 3HD2 LEU 3 3HD2 LEU 3 -3.225 -1.932 1.216 31 H CYS 4 H CYS 4 0.022 1.536 0.650 32 HA CYS 4 HA CYS 4 2.440 0.928 1.709 33 1HB CYS 4 2HB CYS 4 2.250 3.230 -0.230 34 2HB CYS 4 1HB CYS 4 3.503 2.089 -0.030 35 H CYS 5 H CYS 5 1.312 4.233 1.365 36 HA CYS 5 HA CYS 5 3.387 5.241 3.218 37 1HB CYS 5 2HB CYS 5 2.664 6.289 0.957 38 2HB CYS 5 1HB CYS 5 1.231 6.826 1.786 39 H GLY 6 H GLY 6 1.869 3.613 4.571 40 1HA GLY 6 2HA GLY 6 0.549 5.292 6.564 41 2HA GLY 6 1HA GLY 6 -0.547 4.192 5.724 42 H PHE 7 H PHE 7 1.290 2.075 5.358 43 HA PHE 7 HA PHE 7 2.365 1.283 7.931 44 1HB PHE 7 2HB PHE 7 0.810 -0.696 8.204 45 2HB PHE 7 1HB PHE 7 0.009 0.844 8.393 46 HD1 PHE 7 HD1 PHE 7 -1.824 1.428 6.988 47 HD2 PHE 7 HD2 PHE 7 0.617 -1.895 5.941 48 HE1 PHE 7 HE1 PHE 7 -3.436 0.792 5.254 49 HE2 PHE 7 HE2 PHE 7 -1.001 -2.538 4.208 50 HZ PHE 7 HZ PHE 7 -3.026 -1.197 3.862 51 HA HYP 8 HA HYP 8 5.157 -0.638 5.480 52 1HB HYP 8 1HB HYP 8 6.416 -0.742 7.383 53 2HB HYP 8 2HB HYP 8 6.322 -2.460 7.066 54 1HD HYP 8 1HD1 HYP 8 4.046 0.184 8.795 55 2HD HYP 8 2HD1 HYP 8 2.874 -1.147 8.827 56 HOD HYP 8 HD2 HYP 8 5.067 -1.629 10.433 57 HG HYP 8 HG HYP 8 4.505 -2.767 8.527 58 H LYS 9 H LYS 9 2.514 -2.558 6.375 59 HA LYS 9 HA LYS 9 3.272 -5.080 5.264 60 1HB LYS 9 2HB LYS 9 0.468 -3.843 5.351 61 2HB LYS 9 1HB LYS 9 0.819 -5.500 4.972 62 1HG LYS 9 2HG LYS 9 0.070 -5.355 7.275 63 2HG LYS 9 1HG LYS 9 1.736 -5.881 7.227 64 1HD LYS 9 2HD LYS 9 2.519 -3.634 7.887 65 2HD LYS 9 1HD LYS 9 0.875 -3.015 7.824 66 1HE LYS 9 2HE LYS 9 1.912 -5.207 9.677 67 2HE LYS 9 1HE LYS 9 1.592 -3.543 10.142 68 1HZ LYS 9 1HZ LYS 9 -0.284 -5.688 9.499 69 2HZ LYS 9 2HZ LYS 9 -0.742 -4.088 9.154 70 3HZ LYS 9 3HZ LYS 9 -0.337 -4.531 10.744 71 H SER 10 H SER 10 1.856 -2.111 3.783 72 HA SER 10 HA SER 10 1.749 -3.417 1.179 73 1HB SER 10 2HB SER 10 1.284 -0.582 2.189 74 2HB SER 10 1HB SER 10 0.998 -1.071 0.499 75 HG SER 10 HG SER 10 -0.754 -1.949 1.204 76 H CYS 11 H CYS 11 3.895 -1.080 2.859 77 HA CYS 11 HA CYS 11 5.586 -0.473 0.678 78 1HB CYS 11 2HB CYS 11 6.262 -0.746 3.586 79 2HB CYS 11 1HB CYS 11 7.438 -0.246 2.411 80 H ARG 12 H ARG 12 5.322 -3.435 2.349 81 HA ARG 12 HA ARG 12 7.975 -4.434 1.622 82 1HB ARG 12 2HB ARG 12 6.686 -5.000 3.724 83 2HB ARG 12 1HB ARG 12 5.547 -5.891 2.739 84 1HG ARG 12 2HG ARG 12 7.339 -7.459 2.036 85 2HG ARG 12 1HG ARG 12 8.527 -6.514 2.920 86 1HD ARG 12 2HD ARG 12 7.214 -6.975 5.029 87 2HD ARG 12 1HD ARG 12 6.129 -7.985 4.090 88 HE ARG 12 HE ARG 12 8.054 -9.453 3.555 89 1HH1 ARG 12 1HH1 ARG 12 8.436 -7.230 6.229 90 2HH1 ARG 12 2HH1 ARG 12 9.689 -8.180 6.942 91 1HH2 ARG 12 1HH2 ARG 12 9.632 -10.624 4.473 92 2HH2 ARG 12 2HH2 ARG 12 10.374 -10.107 5.951 93 H SER 13 H SER 13 5.607 -3.682 -0.335 94 HA SER 13 HA SER 13 5.757 -6.147 -2.037 95 1HB SER 13 2HB SER 13 3.662 -5.371 -3.116 96 2HB SER 13 1HB SER 13 3.410 -5.391 -1.365 97 HG SER 13 HG SER 13 2.919 -3.373 -1.701 98 H ARG 14 H ARG 14 5.736 -5.722 -4.346 99 HA ARG 14 HA ARG 14 7.898 -3.992 -5.132 100 1HB ARG 14 2HB ARG 14 7.406 -6.163 -6.228 101 2HB ARG 14 1HB ARG 14 5.867 -5.542 -6.788 102 1HG ARG 14 2HG ARG 14 7.076 -3.802 -8.139 103 2HG ARG 14 1HG ARG 14 8.610 -4.436 -7.563 104 1HD ARG 14 2HD ARG 14 8.070 -5.318 -9.812 105 2HD ARG 14 1HD ARG 14 8.074 -6.637 -8.641 106 HE ARG 14 HE ARG 14 5.442 -5.796 -8.652 107 1HH1 ARG 14 1HH1 ARG 14 7.703 -6.798 -11.083 108 2HH1 ARG 14 2HH1 ARG 14 6.472 -7.443 -12.115 109 1HH2 ARG 14 1HH2 ARG 14 3.876 -6.603 -9.938 110 2HH2 ARG 14 2HH2 ARG 14 4.272 -7.332 -11.459 111 H GLN 15 H GLN 15 4.422 -3.817 -5.331 112 HA GLN 15 HA GLN 15 4.133 -1.602 -7.092 113 1HB GLN 15 2HB GLN 15 2.300 -3.126 -6.447 114 2HB GLN 15 1HB GLN 15 2.371 -2.550 -4.794 115 1HG GLN 15 2HG GLN 15 1.712 -0.257 -5.577 116 2HG GLN 15 1HG GLN 15 1.653 -0.850 -7.232 117 1HE2 GLN 15 1HE2 GLN 15 0.319 -1.717 -3.994 118 2HE2 GLN 15 2HE2 GLN 15 -1.213 -2.156 -4.579 119 H CYS 16 H CYS 16 4.355 -1.753 -3.578 120 HA CYS 16 HA CYS 16 4.299 1.144 -3.259 121 1HB CYS 16 2HB CYS 16 4.963 -0.976 -1.259 122 2HB CYS 16 1HB CYS 16 4.661 0.682 -0.927 123 H LYS 17 H LYS 17 6.763 -1.174 -3.740 124 HA LYS 17 HA LYS 17 8.941 -0.281 -2.324 125 1HB LYS 17 2HB LYS 17 8.963 -2.254 -3.766 126 2HB LYS 17 1HB LYS 17 8.878 -1.290 -5.212 127 1HG LYS 17 2HG LYS 17 11.166 -2.030 -4.869 128 2HG LYS 17 1HG LYS 17 11.112 -0.293 -4.662 129 1HD LYS 17 2HD LYS 17 11.047 -0.597 -2.177 130 2HD LYS 17 1HD LYS 17 11.061 -2.340 -2.391 131 1HE LYS 17 2HE LYS 17 13.284 -2.142 -3.533 132 2HE LYS 17 1HE LYS 17 13.248 -0.403 -3.263 133 1HZ LYS 17 1HZ LYS 17 13.056 -2.409 -1.101 134 2HZ LYS 17 2HZ LYS 17 13.251 -0.731 -0.933 135 3HZ LYS 17 3HZ LYS 17 14.507 -1.671 -1.587 136 HA HYP 18 HA HYP 18 10.357 2.885 -5.592 137 1HB HYP 18 1HB HYP 18 9.601 2.226 -7.643 138 2HB HYP 18 2HB HYP 18 8.791 3.771 -7.547 139 1HD HYP 18 1HD1 HYP 18 8.067 0.152 -6.340 140 2HD HYP 18 2HD1 HYP 18 6.777 0.929 -5.409 141 HOD HYP 18 HD2 HYP 18 6.506 0.872 -8.087 142 HG HYP 18 HG HYP 18 6.778 2.812 -6.744 143 H HIS 19 H HIS 19 7.650 3.264 -3.659 144 HA HIS 19 HA HIS 19 7.337 6.145 -4.036 145 1HB HIS 19 2HB HIS 19 6.228 4.255 -1.910 146 2HB HIS 19 1HB HIS 19 5.741 5.933 -2.113 147 HD1 HIS 19 HD1 HIS 19 3.838 6.211 -3.705 148 HD2 HIS 19 HD2 HIS 19 5.742 2.681 -4.446 149 HE1 HIS 19 HE1 HIS 19 2.538 5.074 -5.463 150 H ARG 20 H ARG 20 7.960 7.740 -2.749 151 HA ARG 20 HA ARG 20 10.444 7.450 -1.327 152 1HB ARG 20 2HB ARG 20 8.459 9.771 -1.341 153 2HB ARG 20 1HB ARG 20 10.107 9.867 -0.767 154 1HG ARG 20 2HG ARG 20 9.306 9.205 -3.634 155 2HG ARG 20 1HG ARG 20 9.852 10.774 -3.081 156 1HD ARG 20 2HD ARG 20 12.048 9.808 -2.447 157 2HD ARG 20 1HD ARG 20 11.533 8.220 -2.992 158 HE ARG 20 HE ARG 20 11.861 10.625 -4.743 159 1HH1 ARG 20 1HH1 ARG 20 11.691 7.155 -4.371 160 2HH1 ARG 20 2HH1 ARG 20 12.124 6.878 -6.021 161 1HH2 ARG 20 1HH2 ARG 20 12.398 10.254 -6.805 162 2HH2 ARG 20 2HH2 ARG 20 12.527 8.638 -7.414 163 H CYS 21 H CYS 21 7.182 7.117 -0.412 164 HA CYS 21 HA CYS 21 7.439 7.749 2.414 165 1HB CYS 21 2HB CYS 21 5.492 5.881 1.047 166 2HB CYS 21 1HB CYS 21 5.345 6.491 2.665 167 H CY3 22 H CY3 22 7.929 5.038 0.371 168 HA CY3 22 HA CY3 22 8.697 3.242 2.623 169 1HB CY3 22 1HB CY3 22 8.388 1.448 0.943 170 2HB CY3 22 2HB CY3 22 8.069 2.641 -0.279 171 1HN1 CY3 22 1H CY3 22 9.932 5.374 0.385 172 2HN1 CY3 22 2H CY3 22 11.472 4.735 0.163 Start of MODEL 3 1 HN PCA 1 HN GLP 1 -5.715 5.463 -2.875 2 HA PCA 1 HA GLP 1 -6.059 5.392 -0.336 3 1HB PCA 1 1HB GLP 1 -7.498 3.662 0.029 4 2HB PCA 1 2HB GLP 1 -6.059 2.742 0.365 5 1HG PCA 1 1HG GLP 1 -7.794 2.006 -1.608 6 2HG PCA 1 2HG GLP 1 -6.044 1.750 -1.797 7 H ARG 2 H ARG 2 -4.364 5.440 1.019 8 HA ARG 2 HA ARG 2 -1.724 4.634 -0.046 9 1HB ARG 2 2HB ARG 2 -2.526 6.411 2.289 10 2HB ARG 2 1HB ARG 2 -0.870 6.051 1.872 11 1HG ARG 2 2HG ARG 2 -1.521 8.244 0.975 12 2HG ARG 2 1HG ARG 2 -1.131 7.140 -0.320 13 1HD ARG 2 2HD ARG 2 -3.156 8.529 -0.804 14 2HD ARG 2 1HD ARG 2 -3.530 6.827 -0.843 15 HE ARG 2 HE ARG 2 -4.865 7.115 1.086 16 1HH1 ARG 2 1HH1 ARG 2 -2.849 9.886 0.552 17 2HH1 ARG 2 2HH1 ARG 2 -3.644 10.836 1.762 18 1HH2 ARG 2 1HH2 ARG 2 -5.879 8.294 2.616 19 2HH2 ARG 2 2HH2 ARG 2 -5.387 9.921 2.951 20 H LEU 3 H LEU 3 -1.951 2.369 0.334 21 HA LEU 3 HA LEU 3 -2.209 1.367 3.084 22 1HB LEU 3 2HB LEU 3 -1.369 -0.080 0.518 23 2HB LEU 3 1HB LEU 3 -1.644 -0.855 2.059 24 HG LEU 3 HG LEU 3 -4.029 -0.212 1.997 25 1HD1 LEU 3 1HD1 LEU 3 -3.946 1.820 0.573 26 2HD1 LEU 3 2HD1 LEU 3 -5.045 0.634 -0.084 27 3HD1 LEU 3 3HD1 LEU 3 -3.457 0.843 -0.804 28 1HD2 LEU 3 1HD2 LEU 3 -3.306 -2.395 1.105 29 2HD2 LEU 3 2HD2 LEU 3 -3.034 -1.684 -0.478 30 3HD2 LEU 3 3HD2 LEU 3 -4.662 -1.789 0.170 31 H CYS 4 H CYS 4 0.189 1.334 0.582 32 HA CYS 4 HA CYS 4 2.515 0.444 1.778 33 1HB CYS 4 2HB CYS 4 2.528 2.772 -0.151 34 2HB CYS 4 1HB CYS 4 3.702 1.555 0.098 35 H CYS 5 H CYS 5 1.709 3.833 1.333 36 HA CYS 5 HA CYS 5 3.759 4.792 3.116 37 1HB CYS 5 2HB CYS 5 2.725 6.033 1.146 38 2HB CYS 5 1HB CYS 5 1.320 6.312 2.142 39 H GLY 6 H GLY 6 0.267 4.406 3.409 40 1HA GLY 6 2HA GLY 6 -0.143 5.614 5.929 41 2HA GLY 6 1HA GLY 6 -1.127 4.302 5.286 42 H PHE 7 H PHE 7 0.963 2.417 5.098 43 HA PHE 7 HA PHE 7 2.146 2.030 7.710 44 1HB PHE 7 2HB PHE 7 0.841 -0.082 8.217 45 2HB PHE 7 1HB PHE 7 -0.113 1.382 8.294 46 HD1 PHE 7 HD1 PHE 7 0.676 -1.536 6.180 47 HD2 PHE 7 HD2 PHE 7 -1.991 1.702 6.818 48 HE1 PHE 7 HE1 PHE 7 -0.886 -2.514 4.550 49 HE2 PHE 7 HE2 PHE 7 -3.556 0.739 5.192 50 HZ PHE 7 HZ PHE 7 -3.007 -1.372 4.054 51 HA HYP 8 HA HYP 8 5.058 0.150 5.189 52 1HB HYP 8 1HB HYP 8 6.528 0.636 6.850 53 2HB HYP 8 2HB HYP 8 6.637 -1.103 6.975 54 1HD HYP 8 1HD1 HYP 8 4.215 1.631 8.320 55 2HD HYP 8 2HD1 HYP 8 3.263 0.229 8.854 56 HOD HYP 8 HD2 HYP 8 6.688 -0.225 9.754 57 HG HYP 8 HG HYP 8 5.068 -1.210 8.730 58 H LYS 9 H LYS 9 2.729 -1.763 6.635 59 HA LYS 9 HA LYS 9 3.744 -4.387 6.130 60 1HB LYS 9 2HB LYS 9 1.650 -3.894 7.493 61 2HB LYS 9 1HB LYS 9 0.839 -3.476 5.992 62 1HG LYS 9 2HG LYS 9 1.192 -5.743 5.095 63 2HG LYS 9 1HG LYS 9 2.052 -6.201 6.551 64 1HD LYS 9 2HD LYS 9 -0.264 -7.021 6.646 65 2HD LYS 9 1HD LYS 9 -0.022 -5.807 7.885 66 1HE LYS 9 2HE LYS 9 -1.128 -4.098 6.450 67 2HE LYS 9 1HE LYS 9 -1.326 -5.292 5.172 68 1HZ LYS 9 1HZ LYS 9 -2.732 -6.571 6.587 69 2HZ LYS 9 2HZ LYS 9 -3.305 -4.973 6.549 70 3HZ LYS 9 3HZ LYS 9 -2.446 -5.535 7.903 71 H SER 10 H SER 10 2.068 -1.980 4.017 72 HA SER 10 HA SER 10 1.997 -3.959 1.853 73 1HB SER 10 2HB SER 10 1.262 -1.017 2.025 74 2HB SER 10 1HB SER 10 1.037 -1.994 0.560 75 HG SER 10 HG SER 10 -0.717 -2.566 1.573 76 H CYS 11 H CYS 11 4.309 -1.683 3.039 77 HA CYS 11 HA CYS 11 5.650 -0.966 0.651 78 1HB CYS 11 2HB CYS 11 6.789 -1.409 3.395 79 2HB CYS 11 1HB CYS 11 7.705 -0.755 2.077 80 H ARG 12 H ARG 12 5.417 -4.074 1.948 81 HA ARG 12 HA ARG 12 8.015 -5.061 1.044 82 1HB ARG 12 2HB ARG 12 6.754 -6.023 2.978 83 2HB ARG 12 1HB ARG 12 5.488 -6.548 1.886 84 1HG ARG 12 2HG ARG 12 7.115 -8.021 0.700 85 2HG ARG 12 1HG ARG 12 8.398 -7.464 1.760 86 1HD ARG 12 2HD ARG 12 7.148 -8.390 3.722 87 2HD ARG 12 1HD ARG 12 5.885 -8.969 2.644 88 HE ARG 12 HE ARG 12 8.526 -10.147 3.018 89 1HH1 ARG 12 1HH1 ARG 12 5.842 -9.784 0.851 90 2HH1 ARG 12 2HH1 ARG 12 6.203 -11.241 -0.012 91 1HH2 ARG 12 1HH2 ARG 12 8.999 -11.983 1.939 92 2HH2 ARG 12 2HH2 ARG 12 8.016 -12.506 0.610 93 H SER 13 H SER 13 5.094 -4.303 -0.431 94 HA SER 13 HA SER 13 5.235 -6.243 -2.629 95 1HB SER 13 2HB SER 13 3.004 -5.488 -1.800 96 2HB SER 13 1HB SER 13 3.407 -3.819 -2.234 97 HG SER 13 HG SER 13 3.792 -5.802 -4.159 98 H ARG 14 H ARG 14 5.798 -5.805 -4.695 99 HA ARG 14 HA ARG 14 7.872 -3.996 -5.249 100 1HB ARG 14 2HB ARG 14 7.434 -5.987 -6.630 101 2HB ARG 14 1HB ARG 14 5.913 -5.312 -7.173 102 1HG ARG 14 2HG ARG 14 7.661 -5.017 -8.895 103 2HG ARG 14 1HG ARG 14 7.115 -3.460 -8.320 104 1HD ARG 14 2HD ARG 14 9.154 -3.347 -6.809 105 2HD ARG 14 1HD ARG 14 9.669 -4.898 -7.452 106 HE ARG 14 HE ARG 14 10.313 -3.832 -9.444 107 1HH1 ARG 14 1HH1 ARG 14 8.377 -1.723 -7.493 108 2HH1 ARG 14 2HH1 ARG 14 8.694 -0.332 -8.474 109 1HH2 ARG 14 1HH2 ARG 14 10.730 -2.089 -10.700 110 2HH2 ARG 14 2HH2 ARG 14 10.047 -0.543 -10.317 111 H GLN 15 H GLN 15 4.421 -3.701 -5.794 112 HA GLN 15 HA GLN 15 4.342 -1.290 -7.263 113 1HB GLN 15 2HB GLN 15 2.399 -2.800 -6.909 114 2HB GLN 15 1HB GLN 15 2.361 -2.365 -5.212 115 1HG GLN 15 2HG GLN 15 1.864 0.010 -5.827 116 2HG GLN 15 1HG GLN 15 1.923 -0.423 -7.532 117 1HE2 GLN 15 1HE2 GLN 15 0.245 -1.345 -4.488 118 2HE2 GLN 15 2HE2 GLN 15 -1.230 -1.726 -5.236 119 H CYS 16 H CYS 16 4.643 -1.863 -3.829 120 HA CYS 16 HA CYS 16 4.387 0.956 -3.126 121 1HB CYS 16 2HB CYS 16 5.215 -1.371 -1.436 122 2HB CYS 16 1HB CYS 16 4.906 0.231 -0.887 123 H LYS 17 H LYS 17 7.054 -1.167 -3.816 124 HA LYS 17 HA LYS 17 9.143 -0.029 -2.355 125 1HB LYS 17 2HB LYS 17 9.320 -0.950 -5.266 126 2HB LYS 17 1HB LYS 17 10.669 -0.759 -4.175 127 1HG LYS 17 2HG LYS 17 8.352 -2.665 -3.786 128 2HG LYS 17 1HG LYS 17 9.933 -3.120 -4.379 129 1HD LYS 17 2HD LYS 17 10.928 -2.414 -2.191 130 2HD LYS 17 1HD LYS 17 9.324 -1.994 -1.603 131 1HE LYS 17 2HE LYS 17 8.560 -4.327 -1.964 132 2HE LYS 17 1HE LYS 17 10.166 -4.769 -2.528 133 1HZ LYS 17 1HZ LYS 17 9.643 -3.609 0.141 134 2HZ LYS 17 2HZ LYS 17 11.081 -4.318 -0.422 135 3HZ LYS 17 3HZ LYS 17 9.703 -5.278 -0.167 136 HA HYP 18 HA HYP 18 10.023 3.312 -5.683 137 1HB HYP 18 1HB HYP 18 9.190 2.809 -7.719 138 2HB HYP 18 2HB HYP 18 8.063 4.096 -7.369 139 1HD HYP 18 1HD1 HYP 18 8.212 0.300 -6.420 140 2HD HYP 18 2HD1 HYP 18 6.835 0.779 -5.415 141 HOD HYP 18 HD2 HYP 18 6.960 0.576 -8.091 142 HG HYP 18 HG HYP 18 6.385 2.632 -6.673 143 H HIS 19 H HIS 19 7.613 3.157 -3.430 144 HA HIS 19 HA HIS 19 6.799 5.965 -3.492 145 1HB HIS 19 2HB HIS 19 6.376 3.804 -1.364 146 2HB HIS 19 1HB HIS 19 5.618 5.386 -1.355 147 HD1 HIS 19 HD1 HIS 19 3.259 4.638 -1.773 148 HD2 HIS 19 HD2 HIS 19 5.743 3.073 -4.607 149 HE1 HIS 19 HE1 HIS 19 1.809 3.600 -3.475 150 H ARG 20 H ARG 20 7.609 7.565 -2.372 151 HA ARG 20 HA ARG 20 10.260 7.349 -1.249 152 1HB ARG 20 2HB ARG 20 8.237 9.627 -1.052 153 2HB ARG 20 1HB ARG 20 9.955 9.760 -0.717 154 1HG ARG 20 2HG ARG 20 10.472 9.126 -3.072 155 2HG ARG 20 1HG ARG 20 8.758 8.980 -3.414 156 1HD ARG 20 2HD ARG 20 8.463 11.416 -2.809 157 2HD ARG 20 1HD ARG 20 10.200 11.524 -2.557 158 HE ARG 20 HE ARG 20 10.518 11.512 -4.880 159 1HH1 ARG 20 1HH1 ARG 20 7.302 10.497 -4.080 160 2HH1 ARG 20 2HH1 ARG 20 6.763 10.517 -5.725 161 1HH2 ARG 20 1HH2 ARG 20 9.857 11.540 -6.971 162 2HH2 ARG 20 2HH2 ARG 20 8.228 11.114 -7.384 163 H CYS 21 H CYS 21 7.145 6.867 -0.040 164 HA CYS 21 HA CYS 21 7.605 7.508 2.766 165 1HB CYS 21 2HB CYS 21 5.593 5.613 1.535 166 2HB CYS 21 1HB CYS 21 5.535 6.268 3.145 167 H CY3 22 H CY3 22 7.925 4.809 0.644 168 HA CY3 22 HA CY3 22 8.892 2.987 2.797 169 1HB CY3 22 1HB CY3 22 8.625 1.233 1.079 170 2HB CY3 22 2HB CY3 22 8.202 2.430 -0.105 171 1HN1 CY3 22 1H CY3 22 9.889 5.191 0.477 172 2HN1 CY3 22 2H CY3 22 11.457 4.657 0.190 Start of MODEL 4 1 HN PCA 1 HN GLP 1 -5.606 7.789 0.736 2 HA PCA 1 HA GLP 1 -5.944 5.250 0.712 3 1HB PCA 1 1HB GLP 1 -6.721 4.754 -1.383 4 2HB PCA 1 2HB GLP 1 -5.061 4.393 -1.758 5 1HG PCA 1 1HG GLP 1 -6.469 6.304 -3.113 6 2HG PCA 1 2HG GLP 1 -4.718 6.459 -2.840 7 H ARG 2 H ARG 2 -4.253 5.811 2.209 8 HA ARG 2 HA ARG 2 -1.458 5.483 1.233 9 1HB ARG 2 2HB ARG 2 -2.528 6.330 3.956 10 2HB ARG 2 1HB ARG 2 -0.833 6.251 3.511 11 1HG ARG 2 2HG ARG 2 -1.242 7.941 1.702 12 2HG ARG 2 1HG ARG 2 -2.930 8.025 2.174 13 1HD ARG 2 2HD ARG 2 -1.632 9.882 3.199 14 2HD ARG 2 1HD ARG 2 -2.265 8.808 4.445 15 HE ARG 2 HE ARG 2 0.354 7.941 3.638 16 1HH1 ARG 2 1HH1 ARG 2 -1.298 10.405 5.427 17 2HH1 ARG 2 2HH1 ARG 2 0.040 10.695 6.484 18 1HH2 ARG 2 1HH2 ARG 2 2.059 8.285 4.961 19 2HH2 ARG 2 2HH2 ARG 2 1.976 9.476 6.216 20 H LEU 3 H LEU 3 -1.548 3.278 0.823 21 HA LEU 3 HA LEU 3 -2.135 1.420 3.036 22 1HB LEU 3 2HB LEU 3 -1.191 0.892 0.172 23 2HB LEU 3 1HB LEU 3 -1.567 -0.356 1.333 24 HG LEU 3 HG LEU 3 -3.933 0.379 1.388 25 1HD1 LEU 3 1HD1 LEU 3 -3.158 2.311 -0.841 26 2HD1 LEU 3 2HD1 LEU 3 -3.707 2.780 0.761 27 3HD1 LEU 3 3HD1 LEU 3 -4.796 1.951 -0.319 28 1HD2 LEU 3 1HD2 LEU 3 -4.494 -0.438 -0.903 29 2HD2 LEU 3 2HD2 LEU 3 -3.213 -1.392 -0.179 30 3HD2 LEU 3 3HD2 LEU 3 -2.827 -0.186 -1.396 31 H CYS 4 H CYS 4 0.439 1.711 0.739 32 HA CYS 4 HA CYS 4 2.543 0.449 2.048 33 1HB CYS 4 2HB CYS 4 2.911 2.841 0.226 34 2HB CYS 4 1HB CYS 4 3.976 1.520 0.497 35 H CYS 5 H CYS 5 2.055 3.912 1.769 36 HA CYS 5 HA CYS 5 4.116 4.588 3.685 37 1HB CYS 5 2HB CYS 5 3.235 6.011 1.733 38 2HB CYS 5 1HB CYS 5 1.884 6.410 2.759 39 H GLY 6 H GLY 6 0.603 4.394 3.823 40 1HA GLY 6 2HA GLY 6 0.252 5.518 6.426 41 2HA GLY 6 1HA GLY 6 -0.879 4.424 5.644 42 H PHE 7 H PHE 7 0.965 2.262 5.340 43 HA PHE 7 HA PHE 7 1.968 1.549 7.963 44 1HB PHE 7 2HB PHE 7 0.388 -0.403 8.279 45 2HB PHE 7 1HB PHE 7 -0.388 1.160 8.402 46 HD1 PHE 7 HD1 PHE 7 -2.069 1.841 6.795 47 HD2 PHE 7 HD2 PHE 7 0.116 -1.754 6.209 48 HE1 PHE 7 HE1 PHE 7 -3.640 1.177 5.033 49 HE2 PHE 7 HE2 PHE 7 -1.458 -2.429 4.440 50 HZ PHE 7 HZ PHE 7 -3.337 -0.959 3.849 51 HA HYP 8 HA HYP 8 4.795 -0.491 5.600 52 1HB HYP 8 1HB HYP 8 6.113 -0.403 7.444 53 2HB HYP 8 2HB HYP 8 6.001 -2.144 7.346 54 1HD HYP 8 1HD1 HYP 8 3.798 0.711 8.787 55 2HD HYP 8 2HD1 HYP 8 2.621 -0.593 9.045 56 HOD HYP 8 HD2 HYP 8 5.764 0.020 9.649 57 HG HYP 8 HG HYP 8 4.231 -2.251 8.898 58 H LYS 9 H LYS 9 2.129 -2.275 6.592 59 HA LYS 9 HA LYS 9 2.915 -4.906 5.816 60 1HB LYS 9 2HB LYS 9 0.799 -4.399 7.114 61 2HB LYS 9 1HB LYS 9 0.125 -3.664 5.674 62 1HG LYS 9 2HG LYS 9 -0.739 -5.930 5.912 63 2HG LYS 9 1HG LYS 9 0.212 -5.785 4.452 64 1HD LYS 9 2HD LYS 9 2.162 -6.848 5.632 65 2HD LYS 9 1HD LYS 9 1.197 -6.969 7.094 66 1HE LYS 9 2HE LYS 9 1.209 -9.112 5.838 67 2HE LYS 9 1HE LYS 9 -0.417 -8.442 5.873 68 1HZ LYS 9 1HZ LYS 9 -0.308 -7.826 3.684 69 2HZ LYS 9 2HZ LYS 9 0.560 -9.285 3.672 70 3HZ LYS 9 3HZ LYS 9 1.389 -7.803 3.645 71 H SER 10 H SER 10 1.631 -2.123 3.928 72 HA SER 10 HA SER 10 1.568 -3.821 1.513 73 1HB SER 10 2HB SER 10 1.013 -0.865 1.988 74 2HB SER 10 1HB SER 10 0.759 -1.689 0.438 75 HG SER 10 HG SER 10 -0.303 -2.451 2.956 76 H CYS 11 H CYS 11 3.498 -1.365 3.008 77 HA CYS 11 HA CYS 11 5.258 -0.459 1.099 78 1HB CYS 11 2HB CYS 11 5.067 0.252 3.406 79 2HB CYS 11 1HB CYS 11 5.784 -1.238 3.925 80 H ARG 12 H ARG 12 5.157 -3.661 2.271 81 HA ARG 12 HA ARG 12 7.890 -4.417 1.616 82 1HB ARG 12 2HB ARG 12 6.582 -5.411 3.458 83 2HB ARG 12 1HB ARG 12 5.423 -6.047 2.314 84 1HG ARG 12 2HG ARG 12 7.196 -7.505 1.315 85 2HG ARG 12 1HG ARG 12 8.364 -6.851 2.453 86 1HD ARG 12 2HD ARG 12 5.813 -8.359 3.181 87 2HD ARG 12 1HD ARG 12 7.441 -9.031 3.247 88 HE ARG 12 HE ARG 12 7.701 -6.836 4.835 89 1HH1 ARG 12 1HH1 ARG 12 5.324 -9.367 4.724 90 2HH1 ARG 12 2HH1 ARG 12 4.981 -9.260 6.417 91 1HH2 ARG 12 1HH2 ARG 12 7.276 -6.697 6.971 92 2HH2 ARG 12 2HH2 ARG 12 6.099 -7.733 7.707 93 H SER 13 H SER 13 5.158 -3.959 -0.300 94 HA SER 13 HA SER 13 5.776 -6.057 -2.269 95 1HB SER 13 2HB SER 13 3.773 -5.157 -3.478 96 2HB SER 13 1HB SER 13 3.389 -5.461 -1.778 97 HG SER 13 HG SER 13 2.954 -3.425 -1.685 98 H ARG 14 H ARG 14 6.236 -5.672 -4.422 99 HA ARG 14 HA ARG 14 8.287 -3.771 -4.948 100 1HB ARG 14 2HB ARG 14 8.002 -5.909 -6.217 101 2HB ARG 14 1HB ARG 14 6.518 -5.289 -6.916 102 1HG ARG 14 2HG ARG 14 7.821 -3.424 -7.991 103 2HG ARG 14 1HG ARG 14 9.295 -4.049 -7.273 104 1HD ARG 14 2HD ARG 14 9.078 -4.778 -9.624 105 2HD ARG 14 1HD ARG 14 8.992 -6.179 -8.558 106 HE ARG 14 HE ARG 14 6.345 -5.386 -8.875 107 1HH1 ARG 14 1HH1 ARG 14 8.957 -6.271 -10.979 108 2HH1 ARG 14 2HH1 ARG 14 7.903 -6.910 -12.195 109 1HH2 ARG 14 1HH2 ARG 14 5.001 -6.192 -10.399 110 2HH2 ARG 14 2HH2 ARG 14 5.633 -6.866 -11.864 111 H GLN 15 H GLN 15 4.860 -3.768 -5.379 112 HA GLN 15 HA GLN 15 4.496 -1.519 -7.070 113 1HB GLN 15 2HB GLN 15 2.733 -3.191 -6.466 114 2HB GLN 15 1HB GLN 15 2.729 -2.608 -4.822 115 1HG GLN 15 2HG GLN 15 1.934 -0.952 -7.260 116 2HG GLN 15 1HG GLN 15 0.805 -1.723 -6.164 117 1HE2 GLN 15 1HE2 GLN 15 1.867 -1.077 -3.646 118 2HE2 GLN 15 2HE2 GLN 15 1.864 0.609 -3.452 119 H CYS 16 H CYS 16 4.890 -1.839 -3.605 120 HA CYS 16 HA CYS 16 4.557 0.995 -3.066 121 1HB CYS 16 2HB CYS 16 5.547 -1.211 -1.295 122 2HB CYS 16 1HB CYS 16 5.235 0.418 -0.809 123 H LYS 17 H LYS 17 7.327 -1.020 -3.749 124 HA LYS 17 HA LYS 17 9.370 0.382 -2.466 125 1HB LYS 17 2HB LYS 17 9.480 -0.863 -5.243 126 2HB LYS 17 1HB LYS 17 10.863 -0.292 -4.326 127 1HG LYS 17 2HG LYS 17 10.315 -1.865 -2.491 128 2HG LYS 17 1HG LYS 17 8.891 -2.394 -3.345 129 1HD LYS 17 2HD LYS 17 10.625 -4.072 -3.637 130 2HD LYS 17 1HD LYS 17 10.349 -3.298 -5.180 131 1HE LYS 17 2HE LYS 17 12.650 -2.586 -3.325 132 2HE LYS 17 1HE LYS 17 12.776 -3.666 -4.702 133 1HZ LYS 17 1HZ LYS 17 13.310 -1.844 -5.805 134 2HZ LYS 17 2HZ LYS 17 12.683 -0.803 -4.619 135 3HZ LYS 17 3HZ LYS 17 11.652 -1.481 -5.787 136 HA HYP 18 HA HYP 18 9.781 3.507 -6.154 137 1HB HYP 18 1HB HYP 18 8.779 2.822 -8.059 138 2HB HYP 18 2HB HYP 18 7.574 4.015 -7.641 139 1HD HYP 18 1HD1 HYP 18 8.294 0.345 -6.578 140 2HD HYP 18 2HD1 HYP 18 6.961 0.653 -5.460 141 HOD HYP 18 HD2 HYP 18 6.272 0.529 -8.008 142 HG HYP 18 HG HYP 18 6.165 2.448 -6.635 143 H HIS 19 H HIS 19 7.496 3.308 -3.706 144 HA HIS 19 HA HIS 19 6.543 6.079 -3.856 145 1HB HIS 19 2HB HIS 19 6.370 4.037 -1.581 146 2HB HIS 19 1HB HIS 19 5.542 5.581 -1.613 147 HD1 HIS 19 HD1 HIS 19 3.176 4.883 -1.966 148 HD2 HIS 19 HD2 HIS 19 5.595 2.907 -4.586 149 HE1 HIS 19 HE1 HIS 19 1.686 3.632 -3.481 150 H ARG 20 H ARG 20 7.277 7.774 -2.548 151 HA ARG 20 HA ARG 20 10.070 7.729 -1.849 152 1HB ARG 20 2HB ARG 20 7.900 9.747 -1.131 153 2HB ARG 20 1HB ARG 20 9.623 10.021 -0.931 154 1HG ARG 20 2HG ARG 20 9.951 9.691 -3.390 155 2HG ARG 20 1HG ARG 20 8.222 9.452 -3.583 156 1HD ARG 20 2HD ARG 20 7.794 11.747 -2.721 157 2HD ARG 20 1HD ARG 20 9.530 11.985 -2.503 158 HE ARG 20 HE ARG 20 8.919 11.176 -5.207 159 1HH1 ARG 20 1HH1 ARG 20 8.867 13.857 -3.009 160 2HH1 ARG 20 2HH1 ARG 20 9.014 15.036 -4.267 161 1HH2 ARG 20 1HH2 ARG 20 9.103 12.653 -6.815 162 2HH2 ARG 20 2HH2 ARG 20 9.148 14.348 -6.453 163 H CYS 21 H CYS 21 7.262 6.845 -0.157 164 HA CYS 21 HA CYS 21 8.341 7.199 2.549 165 1HB CYS 21 2HB CYS 21 5.964 5.561 1.636 166 2HB CYS 21 1HB CYS 21 6.305 6.053 3.267 167 H CY3 22 H CY3 22 8.359 4.830 0.086 168 HA CY3 22 HA CY3 22 9.873 2.933 1.786 169 1HB CY3 22 1HB CY3 22 8.433 1.081 0.720 170 2HB CY3 22 2HB CY3 22 7.400 2.350 0.116 171 1HN1 CY3 22 1H CY3 22 10.743 4.831 -0.199 172 2HN1 CY3 22 2H CY3 22 11.421 3.952 -1.476 Start of MODEL 5 1 HN PCA 1 HN GLP 1 -5.236 6.427 -2.131 2 HA PCA 1 HA GLP 1 -5.413 6.629 0.488 3 1HB PCA 1 1HB GLP 1 -6.247 4.820 1.623 4 2HB PCA 1 2HB GLP 1 -5.320 3.668 0.699 5 1HG PCA 1 1HG GLP 1 -8.008 4.833 0.087 6 2HG PCA 1 2HG GLP 1 -7.348 3.239 -0.344 7 H ARG 2 H ARG 2 -3.596 6.517 1.773 8 HA ARG 2 HA ARG 2 -1.080 5.786 0.382 9 1HB ARG 2 2HB ARG 2 -1.536 7.229 3.051 10 2HB ARG 2 1HB ARG 2 -0.007 7.118 2.205 11 1HG ARG 2 2HG ARG 2 -2.506 8.538 1.182 12 2HG ARG 2 1HG ARG 2 -1.092 9.321 1.841 13 1HD ARG 2 2HD ARG 2 -1.100 7.632 -0.704 14 2HD ARG 2 1HD ARG 2 -1.083 9.382 -0.652 15 HE ARG 2 HE ARG 2 1.178 7.607 -0.099 16 1HH1 ARG 2 1HH1 ARG 2 -0.190 10.771 0.323 17 2HH1 ARG 2 2HH1 ARG 2 1.350 11.522 0.567 18 1HH2 ARG 2 1HH2 ARG 2 3.134 8.554 0.209 19 2HH2 ARG 2 2HH2 ARG 2 3.253 10.252 0.512 20 H LEU 3 H LEU 3 -2.062 3.538 0.688 21 HA LEU 3 HA LEU 3 -2.092 2.211 3.181 22 1HB LEU 3 2HB LEU 3 -2.038 0.126 1.860 23 2HB LEU 3 1HB LEU 3 -3.113 1.282 1.134 24 HG LEU 3 HG LEU 3 -0.324 0.555 0.110 25 1HD1 LEU 3 1HD1 LEU 3 -2.023 -1.197 -0.240 26 2HD1 LEU 3 2HD1 LEU 3 -1.584 -0.458 -1.768 27 3HD1 LEU 3 3HD1 LEU 3 -3.095 -0.025 -0.986 28 1HD2 LEU 3 1HD2 LEU 3 -0.836 2.937 -0.494 29 2HD2 LEU 3 2HD2 LEU 3 -2.369 2.412 -1.177 30 3HD2 LEU 3 3HD2 LEU 3 -0.853 1.895 -1.892 31 H CYS 4 H CYS 4 0.459 2.185 0.775 32 HA CYS 4 HA CYS 4 2.468 0.716 2.021 33 1HB CYS 4 2HB CYS 4 3.002 3.184 0.326 34 2HB CYS 4 1HB CYS 4 3.977 1.783 0.537 35 H CYS 5 H CYS 5 2.319 4.215 1.916 36 HA CYS 5 HA CYS 5 4.368 4.760 3.797 37 1HB CYS 5 2HB CYS 5 1.982 6.555 3.258 38 2HB CYS 5 1HB CYS 5 3.544 7.003 3.810 39 H GLY 6 H GLY 6 0.894 4.725 4.209 40 1HA GLY 6 2HA GLY 6 0.743 5.417 6.950 41 2HA GLY 6 1HA GLY 6 -0.496 4.542 6.063 42 H PHE 7 H PHE 7 1.215 2.305 5.411 43 HA PHE 7 HA PHE 7 2.130 1.206 7.933 44 1HB PHE 7 2HB PHE 7 0.388 -0.656 7.984 45 2HB PHE 7 1HB PHE 7 -0.216 0.940 8.359 46 HD1 PHE 7 HD1 PHE 7 0.122 -1.486 5.565 47 HD2 PHE 7 HD2 PHE 7 -2.010 1.849 7.103 48 HE1 PHE 7 HE1 PHE 7 -1.542 -1.730 3.769 49 HE2 PHE 7 HE2 PHE 7 -3.671 1.616 5.317 50 HZ PHE 7 HZ PHE 7 -3.444 -0.173 3.647 51 HA HYP 8 HA HYP 8 4.821 -1.007 5.573 52 1HB HYP 8 1HB HYP 8 5.991 -1.274 7.493 53 2HB HYP 8 2HB HYP 8 5.635 -2.966 7.232 54 1HD HYP 8 1HD1 HYP 8 3.762 0.063 8.782 55 2HD HYP 8 2HD1 HYP 8 2.398 -1.073 8.844 56 HOD HYP 8 HD2 HYP 8 5.626 -2.566 9.899 57 HG HYP 8 HG HYP 8 3.755 -2.929 8.652 58 H LYS 9 H LYS 9 1.864 -2.421 6.242 59 HA LYS 9 HA LYS 9 2.266 -5.062 5.294 60 1HB LYS 9 2HB LYS 9 0.150 -4.247 6.482 61 2HB LYS 9 1HB LYS 9 -0.250 -3.335 5.050 62 1HG LYS 9 2HG LYS 9 -1.631 -5.205 4.945 63 2HG LYS 9 1HG LYS 9 -0.408 -5.462 3.738 64 1HD LYS 9 2HD LYS 9 -0.537 -6.813 6.458 65 2HD LYS 9 1HD LYS 9 -0.986 -7.538 4.936 66 1HE LYS 9 2HE LYS 9 1.439 -7.346 4.198 67 2HE LYS 9 1HE LYS 9 1.813 -6.806 5.838 68 1HZ LYS 9 1HZ LYS 9 0.236 -9.180 5.747 69 2HZ LYS 9 2HZ LYS 9 1.581 -8.773 6.699 70 3HZ LYS 9 3HZ LYS 9 1.803 -9.338 5.114 71 H SER 10 H SER 10 1.585 -1.986 3.565 72 HA SER 10 HA SER 10 1.606 -3.531 1.024 73 1HB SER 10 2HB SER 10 1.053 -0.599 1.636 74 2HB SER 10 1HB SER 10 0.915 -1.348 0.033 75 HG SER 10 HG SER 10 -0.840 -1.360 1.958 76 H CYS 11 H CYS 11 3.505 -1.249 2.842 77 HA CYS 11 HA CYS 11 5.423 -0.384 0.993 78 1HB CYS 11 2HB CYS 11 5.067 0.415 3.288 79 2HB CYS 11 1HB CYS 11 5.756 -1.073 3.862 80 H ARG 12 H ARG 12 5.072 -3.508 2.300 81 HA ARG 12 HA ARG 12 7.818 -4.415 1.932 82 1HB ARG 12 2HB ARG 12 6.292 -5.310 3.668 83 2HB ARG 12 1HB ARG 12 5.220 -5.914 2.425 84 1HG ARG 12 2HG ARG 12 7.065 -7.436 1.617 85 2HG ARG 12 1HG ARG 12 8.100 -6.828 2.899 86 1HD ARG 12 2HD ARG 12 7.029 -8.960 3.587 87 2HD ARG 12 1HD ARG 12 6.400 -7.643 4.579 88 HE ARG 12 HE ARG 12 4.784 -8.016 2.218 89 1HH1 ARG 12 1HH1 ARG 12 5.465 -9.331 5.353 90 2HH1 ARG 12 2HH1 ARG 12 3.892 -10.036 5.518 91 1HH2 ARG 12 1HH2 ARG 12 2.807 -8.895 2.399 92 2HH2 ARG 12 2HH2 ARG 12 2.361 -9.793 3.812 93 H SER 13 H SER 13 5.113 -4.053 -0.092 94 HA SER 13 HA SER 13 5.899 -6.097 -2.048 95 1HB SER 13 2HB SER 13 3.487 -5.714 -1.621 96 2HB SER 13 1HB SER 13 3.653 -4.025 -2.123 97 HG SER 13 HG SER 13 4.674 -5.973 -3.829 98 H ARG 14 H ARG 14 6.480 -5.714 -4.121 99 HA ARG 14 HA ARG 14 8.371 -3.658 -4.617 100 1HB ARG 14 2HB ARG 14 8.392 -5.850 -5.785 101 2HB ARG 14 1HB ARG 14 6.862 -5.480 -6.544 102 1HG ARG 14 2HG ARG 14 8.729 -5.139 -8.125 103 2HG ARG 14 1HG ARG 14 7.900 -3.632 -7.830 104 1HD ARG 14 2HD ARG 14 10.365 -3.303 -7.791 105 2HD ARG 14 1HD ARG 14 9.692 -2.961 -6.213 106 HE ARG 14 HE ARG 14 10.771 -4.881 -5.356 107 1HH1 ARG 14 1HH1 ARG 14 10.904 -4.821 -8.823 108 2HH1 ARG 14 2HH1 ARG 14 12.048 -6.116 -8.908 109 1HH2 ARG 14 1HH2 ARG 14 12.210 -6.520 -5.448 110 2HH2 ARG 14 2HH2 ARG 14 12.797 -7.094 -6.972 111 H GLN 15 H GLN 15 4.977 -3.855 -5.075 112 HA GLN 15 HA GLN 15 4.564 -1.758 -6.969 113 1HB GLN 15 2HB GLN 15 2.834 -3.433 -6.315 114 2HB GLN 15 1HB GLN 15 2.784 -2.759 -4.700 115 1HG GLN 15 2HG GLN 15 1.968 -0.582 -5.629 116 2HG GLN 15 1HG GLN 15 2.043 -1.250 -7.255 117 1HE2 GLN 15 1HE2 GLN 15 0.710 -2.325 -4.068 118 2HE2 GLN 15 2HE2 GLN 15 -0.793 -2.807 -4.698 119 H CYS 16 H CYS 16 4.930 -1.821 -3.490 120 HA CYS 16 HA CYS 16 4.466 1.043 -3.193 121 1HB CYS 16 2HB CYS 16 5.260 -1.050 -1.226 122 2HB CYS 16 1HB CYS 16 5.053 0.628 -0.840 123 H LYS 17 H LYS 17 7.291 -0.992 -3.451 124 HA LYS 17 HA LYS 17 9.180 0.583 -2.119 125 1HB LYS 17 2HB LYS 17 9.531 -1.005 -4.686 126 2HB LYS 17 1HB LYS 17 10.861 -0.327 -3.761 127 1HG LYS 17 2HG LYS 17 10.066 -1.613 -1.743 128 2HG LYS 17 1HG LYS 17 8.784 -2.302 -2.709 129 1HD LYS 17 2HD LYS 17 10.622 -3.908 -2.535 130 2HD LYS 17 1HD LYS 17 10.455 -3.381 -4.194 131 1HE LYS 17 2HE LYS 17 12.834 -3.450 -3.500 132 2HE LYS 17 1HE LYS 17 12.367 -1.815 -3.924 133 1HZ LYS 17 1HZ LYS 17 13.622 -2.402 -1.702 134 2HZ LYS 17 2HZ LYS 17 12.033 -2.624 -1.142 135 3HZ LYS 17 3HZ LYS 17 12.502 -1.127 -1.793 136 HA HYP 18 HA HYP 18 9.856 3.352 -6.064 137 1HB HYP 18 1HB HYP 18 8.929 2.553 -7.958 138 2HB HYP 18 2HB HYP 18 7.686 3.741 -7.653 139 1HD HYP 18 1HD1 HYP 18 8.470 0.173 -6.348 140 2HD HYP 18 2HD1 HYP 18 7.059 0.485 -5.320 141 HOD HYP 18 HD2 HYP 18 7.664 0.383 -8.247 142 HG HYP 18 HG HYP 18 6.274 2.203 -6.602 143 H HIS 19 H HIS 19 7.474 3.305 -3.705 144 HA HIS 19 HA HIS 19 6.509 6.048 -4.068 145 1HB HIS 19 2HB HIS 19 6.282 4.171 -1.664 146 2HB HIS 19 1HB HIS 19 5.493 5.732 -1.788 147 HD1 HIS 19 HD1 HIS 19 3.126 5.081 -2.116 148 HD2 HIS 19 HD2 HIS 19 5.498 2.908 -4.614 149 HE1 HIS 19 HE1 HIS 19 1.605 3.799 -3.577 150 H ARG 20 H ARG 20 7.000 7.791 -2.716 151 HA ARG 20 HA ARG 20 9.781 8.093 -2.054 152 1HB ARG 20 2HB ARG 20 7.362 9.798 -1.306 153 2HB ARG 20 1HB ARG 20 9.016 10.288 -1.032 154 1HG ARG 20 2HG ARG 20 8.147 11.356 -3.067 155 2HG ARG 20 1HG ARG 20 9.457 10.272 -3.472 156 1HD ARG 20 2HD ARG 20 7.875 8.588 -4.295 157 2HD ARG 20 1HD ARG 20 6.499 9.574 -3.787 158 HE ARG 20 HE ARG 20 7.891 11.262 -5.438 159 1HH1 ARG 20 1HH1 ARG 20 6.809 7.973 -5.746 160 2HH1 ARG 20 2HH1 ARG 20 6.625 8.082 -7.462 161 1HH2 ARG 20 1HH2 ARG 20 7.663 11.410 -7.610 162 2HH2 ARG 20 2HH2 ARG 20 7.116 10.051 -8.534 163 H CYS 21 H CYS 21 7.113 6.862 -0.379 164 HA CYS 21 HA CYS 21 8.039 7.261 2.358 165 1HB CYS 21 2HB CYS 21 5.910 5.536 1.276 166 2HB CYS 21 1HB CYS 21 6.202 5.899 2.959 167 H CY3 22 H CY3 22 8.284 4.814 -0.084 168 HA CY3 22 HA CY3 22 9.921 3.093 1.709 169 1HB CY3 22 1HB CY3 22 8.624 1.126 0.694 170 2HB CY3 22 2HB CY3 22 7.555 2.302 -0.027 171 1HN1 CY3 22 1H CY3 22 10.516 5.031 -0.458 172 2HN1 CY3 22 2H CY3 22 11.401 4.172 -1.612 Start of MODEL 6 1 HN PCA 1 HN GLP 1 -5.642 7.688 -0.067 2 HA PCA 1 HA GLP 1 -6.045 6.785 2.290 3 1HB PCA 1 1HB GLP 1 -7.298 4.892 1.986 4 2HB PCA 1 2HB GLP 1 -5.771 4.067 2.152 5 1HG PCA 1 1HG GLP 1 -7.293 3.794 -0.092 6 2HG PCA 1 2HG GLP 1 -5.518 3.783 -0.180 7 H ARG 2 H ARG 2 -4.454 6.079 3.789 8 HA ARG 2 HA ARG 2 -1.704 6.400 2.798 9 1HB ARG 2 2HB ARG 2 -2.735 5.873 5.626 10 2HB ARG 2 1HB ARG 2 -1.108 6.389 5.201 11 1HG ARG 2 2HG ARG 2 -2.012 8.490 4.221 12 2HG ARG 2 1HG ARG 2 -3.631 8.009 4.691 13 1HD ARG 2 2HD ARG 2 -1.317 8.506 6.624 14 2HD ARG 2 1HD ARG 2 -2.686 9.566 6.350 15 HE ARG 2 HE ARG 2 -4.131 8.020 7.458 16 1HH1 ARG 2 1HH1 ARG 2 -0.826 6.927 7.361 17 2HH1 ARG 2 2HH1 ARG 2 -1.083 5.746 8.598 18 1HH2 ARG 2 1HH2 ARG 2 -4.450 6.532 9.009 19 2HH2 ARG 2 2HH2 ARG 2 -3.152 5.514 9.541 20 H LEU 3 H LEU 3 -1.739 4.550 1.512 21 HA LEU 3 HA LEU 3 -1.974 1.858 2.589 22 1HB LEU 3 2HB LEU 3 -2.563 2.598 0.234 23 2HB LEU 3 1HB LEU 3 -0.880 2.936 -0.070 24 HG LEU 3 HG LEU 3 -0.369 0.477 0.258 25 1HD1 LEU 3 1HD1 LEU 3 -2.290 -0.079 1.725 26 2HD1 LEU 3 2HD1 LEU 3 -2.258 -1.117 0.314 27 3HD1 LEU 3 3HD1 LEU 3 -3.401 0.211 0.396 28 1HD2 LEU 3 1HD2 LEU 3 -0.766 1.385 -2.007 29 2HD2 LEU 3 2HD2 LEU 3 -2.489 1.105 -1.826 30 3HD2 LEU 3 3HD2 LEU 3 -1.381 -0.254 -1.877 31 H CYS 4 H CYS 4 0.705 1.882 0.642 32 HA CYS 4 HA CYS 4 2.643 0.800 2.125 33 1HB CYS 4 2HB CYS 4 3.246 3.121 0.275 34 2HB CYS 4 1HB CYS 4 4.245 1.761 0.603 35 H CYS 5 H CYS 5 2.332 4.296 1.870 36 HA CYS 5 HA CYS 5 4.356 4.982 3.754 37 1HB CYS 5 2HB CYS 5 1.921 6.650 3.078 38 2HB CYS 5 1HB CYS 5 3.409 7.209 3.725 39 H GLY 6 H GLY 6 0.882 4.565 4.187 40 1HA GLY 6 2HA GLY 6 0.806 5.436 6.929 41 2HA GLY 6 1HA GLY 6 -0.456 4.555 6.101 42 H PHE 7 H PHE 7 0.815 2.186 5.498 43 HA PHE 7 HA PHE 7 1.845 1.147 8.051 44 1HB PHE 7 2HB PHE 7 0.099 -0.675 8.077 45 2HB PHE 7 1HB PHE 7 -0.535 0.933 8.347 46 HD1 PHE 7 HD1 PHE 7 -0.194 -1.756 5.827 47 HD2 PHE 7 HD2 PHE 7 -2.083 1.931 6.790 48 HE1 PHE 7 HE1 PHE 7 -1.750 -2.064 3.948 49 HE2 PHE 7 HE2 PHE 7 -3.634 1.627 4.915 50 HZ PHE 7 HZ PHE 7 -3.475 -0.369 3.494 51 HA HYP 8 HA HYP 8 4.642 -0.867 5.719 52 1HB HYP 8 1HB HYP 8 5.761 -1.058 7.689 53 2HB HYP 8 2HB HYP 8 5.597 -2.764 7.344 54 1HD HYP 8 1HD1 HYP 8 3.386 -0.010 8.961 55 2HD HYP 8 2HD1 HYP 8 2.124 -1.257 8.899 56 HOD HYP 8 HD2 HYP 8 5.567 -1.256 9.758 57 HG HYP 8 HG HYP 8 3.654 -2.977 8.673 58 H LYS 9 H LYS 9 1.838 -2.614 6.422 59 HA LYS 9 HA LYS 9 2.465 -5.179 5.389 60 1HB LYS 9 2HB LYS 9 0.326 -4.632 6.610 61 2HB LYS 9 1HB LYS 9 -0.197 -3.683 5.243 62 1HG LYS 9 2HG LYS 9 -1.262 -5.885 5.167 63 2HG LYS 9 1HG LYS 9 -0.240 -5.639 3.774 64 1HD LYS 9 2HD LYS 9 0.039 -7.922 4.649 65 2HD LYS 9 1HD LYS 9 1.541 -7.050 4.827 66 1HE LYS 9 2HE LYS 9 0.985 -6.615 7.237 67 2HE LYS 9 1HE LYS 9 -0.528 -7.489 7.034 68 1HZ LYS 9 1HZ LYS 9 0.742 -9.451 6.432 69 2HZ LYS 9 2HZ LYS 9 1.157 -8.886 7.980 70 3HZ LYS 9 3HZ LYS 9 2.192 -8.597 6.663 71 H SER 10 H SER 10 1.529 -2.124 3.753 72 HA SER 10 HA SER 10 1.517 -3.526 1.156 73 1HB SER 10 2HB SER 10 1.166 -0.585 1.908 74 2HB SER 10 1HB SER 10 0.932 -1.269 0.286 75 HG SER 10 HG SER 10 -0.775 -2.348 0.985 76 H CYS 11 H CYS 11 3.298 -1.022 2.809 77 HA CYS 11 HA CYS 11 5.284 -0.170 1.206 78 1HB CYS 11 2HB CYS 11 4.869 0.392 3.562 79 2HB CYS 11 1HB CYS 11 5.656 -1.090 4.008 80 H ARG 12 H ARG 12 5.252 -3.356 2.541 81 HA ARG 12 HA ARG 12 8.007 -3.985 1.832 82 1HB ARG 12 2HB ARG 12 6.883 -4.835 3.881 83 2HB ARG 12 1HB ARG 12 5.698 -5.656 2.905 84 1HG ARG 12 2HG ARG 12 7.318 -7.227 3.823 85 2HG ARG 12 1HG ARG 12 7.408 -7.255 2.089 86 1HD ARG 12 2HD ARG 12 9.329 -5.741 3.923 87 2HD ARG 12 1HD ARG 12 9.668 -7.298 3.178 88 HE ARG 12 HE ARG 12 9.002 -5.529 1.085 89 1HH1 ARG 12 1HH1 ARG 12 11.408 -5.897 3.544 90 2HH1 ARG 12 2HH1 ARG 12 12.645 -5.123 2.613 91 1HH2 ARG 12 1HH2 ARG 12 10.542 -4.543 -0.115 92 2HH2 ARG 12 2HH2 ARG 12 12.146 -4.341 0.505 93 H SER 13 H SER 13 5.720 -3.388 -0.172 94 HA SER 13 HA SER 13 6.039 -5.814 -1.904 95 1HB SER 13 2HB SER 13 4.008 -5.060 -3.105 96 2HB SER 13 1HB SER 13 3.672 -5.125 -1.370 97 HG SER 13 HG SER 13 4.224 -2.901 -2.997 98 H ARG 14 H ARG 14 6.221 -5.558 -4.129 99 HA ARG 14 HA ARG 14 8.341 -3.826 -4.992 100 1HB ARG 14 2HB ARG 14 7.709 -6.124 -5.922 101 2HB ARG 14 1HB ARG 14 6.284 -5.412 -6.632 102 1HG ARG 14 2HG ARG 14 9.160 -4.737 -7.368 103 2HG ARG 14 1HG ARG 14 8.092 -5.766 -8.292 104 1HD ARG 14 2HD ARG 14 6.566 -3.773 -8.661 105 2HD ARG 14 1HD ARG 14 7.776 -2.788 -7.832 106 HE ARG 14 HE ARG 14 8.849 -4.352 -10.040 107 1HH1 ARG 14 1HH1 ARG 14 7.452 -1.350 -8.989 108 2HH1 ARG 14 2HH1 ARG 14 8.124 -0.453 -10.310 109 1HH2 ARG 14 1HH2 ARG 14 9.696 -3.234 -11.709 110 2HH2 ARG 14 2HH2 ARG 14 9.414 -1.533 -11.878 111 H GLN 15 H GLN 15 4.853 -3.884 -5.255 112 HA GLN 15 HA GLN 15 4.353 -1.657 -6.903 113 1HB GLN 15 2HB GLN 15 2.630 -3.288 -6.162 114 2HB GLN 15 1HB GLN 15 2.753 -2.693 -4.519 115 1HG GLN 15 2HG GLN 15 1.939 -0.446 -5.272 116 2HG GLN 15 1HG GLN 15 1.826 -1.046 -6.924 117 1HE2 GLN 15 1HE2 GLN 15 0.655 -1.809 -3.608 118 2HE2 GLN 15 2HE2 GLN 15 -0.855 -2.399 -4.113 119 H CYS 16 H CYS 16 5.151 -1.842 -3.500 120 HA CYS 16 HA CYS 16 4.760 1.033 -3.096 121 1HB CYS 16 2HB CYS 16 5.743 -1.056 -1.185 122 2HB CYS 16 1HB CYS 16 5.475 0.612 -0.819 123 H LYS 17 H LYS 17 7.310 -0.993 -4.027 124 HA LYS 17 HA LYS 17 9.569 0.157 -2.849 125 1HB LYS 17 2HB LYS 17 9.621 -1.874 -4.258 126 2HB LYS 17 1HB LYS 17 9.277 -0.935 -5.687 127 1HG LYS 17 2HG LYS 17 11.647 -1.440 -5.604 128 2HG LYS 17 1HG LYS 17 11.418 0.286 -5.453 129 1HD LYS 17 2HD LYS 17 11.709 0.103 -2.966 130 2HD LYS 17 1HD LYS 17 11.920 -1.633 -3.124 131 1HE LYS 17 2HE LYS 17 13.714 0.485 -4.395 132 2HE LYS 17 1HE LYS 17 14.109 -0.465 -2.969 133 1HZ LYS 17 1HZ LYS 17 13.785 -2.471 -4.397 134 2HZ LYS 17 2HZ LYS 17 15.130 -1.506 -4.778 135 3HZ LYS 17 3HZ LYS 17 13.729 -1.426 -5.735 136 HA HYP 18 HA HYP 18 9.765 3.520 -6.284 137 1HB HYP 18 1HB HYP 18 8.777 2.839 -8.210 138 2HB HYP 18 2HB HYP 18 7.620 4.076 -7.789 139 1HD HYP 18 1HD1 HYP 18 8.076 0.324 -6.744 140 2HD HYP 18 2HD1 HYP 18 6.818 0.794 -5.584 141 HOD HYP 18 HD2 HYP 18 7.483 0.901 -8.697 142 HG HYP 18 HG HYP 18 6.121 2.555 -6.837 143 H HIS 19 H HIS 19 7.572 3.209 -3.792 144 HA HIS 19 HA HIS 19 6.503 5.942 -3.886 145 1HB HIS 19 2HB HIS 19 6.473 3.879 -1.632 146 2HB HIS 19 1HB HIS 19 5.638 5.420 -1.587 147 HD1 HIS 19 HD1 HIS 19 3.272 4.669 -1.797 148 HD2 HIS 19 HD2 HIS 19 5.556 2.883 -4.661 149 HE1 HIS 19 HE1 HIS 19 1.709 3.473 -3.284 150 H ARG 20 H ARG 20 7.149 7.657 -2.633 151 HA ARG 20 HA ARG 20 9.951 7.803 -1.956 152 1HB ARG 20 2HB ARG 20 7.648 9.678 -1.244 153 2HB ARG 20 1HB ARG 20 9.353 10.080 -1.099 154 1HG ARG 20 2HG ARG 20 9.656 9.729 -3.540 155 2HG ARG 20 1HG ARG 20 7.964 9.296 -3.701 156 1HD ARG 20 2HD ARG 20 7.318 11.588 -2.903 157 2HD ARG 20 1HD ARG 20 9.023 12.000 -2.770 158 HE ARG 20 HE ARG 20 9.112 12.236 -5.095 159 1HH1 ARG 20 1HH1 ARG 20 6.277 10.457 -4.181 160 2HH1 ARG 20 2HH1 ARG 20 5.630 10.448 -5.786 161 1HH2 ARG 20 1HH2 ARG 20 8.309 12.233 -7.131 162 2HH2 ARG 20 2HH2 ARG 20 6.794 11.467 -7.482 163 H CYS 21 H CYS 21 7.166 6.799 -0.330 164 HA CYS 21 HA CYS 21 8.066 7.142 2.432 165 1HB CYS 21 2HB CYS 21 5.821 5.578 1.347 166 2HB CYS 21 1HB CYS 21 6.138 5.968 3.019 167 H CY3 22 H CY3 22 8.157 4.748 -0.044 168 HA CY3 22 HA CY3 22 9.677 2.862 1.658 169 1HB CY3 22 1HB CY3 22 8.144 1.029 0.735 170 2HB CY3 22 2HB CY3 22 7.153 2.290 0.058 171 1HN1 CY3 22 1H CY3 22 10.738 4.609 -0.108 172 2HN1 CY3 22 2H CY3 22 11.255 3.833 -1.514 Start of MODEL 7 1 HN PCA 1 HN GLP 1 -4.868 4.577 -3.940 2 HA PCA 1 HA GLP 1 -5.017 5.587 -1.620 3 1HB PCA 1 1HB GLP 1 -6.384 4.176 -0.454 4 2HB PCA 1 2HB GLP 1 -4.896 3.524 0.177 5 1HG PCA 1 1HG GLP 1 -6.715 2.006 -1.228 6 2HG PCA 1 2HG GLP 1 -4.976 1.642 -1.205 7 H ARG 2 H ARG 2 -3.429 5.547 0.218 8 HA ARG 2 HA ARG 2 -0.717 4.840 -0.822 9 1HB ARG 2 2HB ARG 2 -1.579 6.902 1.264 10 2HB ARG 2 1HB ARG 2 0.071 6.645 0.723 11 1HG ARG 2 2HG ARG 2 -0.609 7.197 -1.617 12 2HG ARG 2 1HG ARG 2 -2.253 7.474 -1.074 13 1HD ARG 2 2HD ARG 2 -1.435 9.326 0.414 14 2HD ARG 2 1HD ARG 2 0.198 9.041 -0.174 15 HE ARG 2 HE ARG 2 -0.367 10.059 -2.212 16 1HH1 ARG 2 1HH1 ARG 2 -3.220 9.413 -0.340 17 2HH1 ARG 2 2HH1 ARG 2 -4.245 10.327 -1.393 18 1HH2 ARG 2 1HH2 ARG 2 -1.647 11.208 -3.547 19 2HH2 ARG 2 2HH2 ARG 2 -3.344 11.359 -3.236 20 H LEU 3 H LEU 3 -2.284 2.903 0.236 21 HA LEU 3 HA LEU 3 -2.236 2.161 2.877 22 1HB LEU 3 2HB LEU 3 -2.208 -0.188 2.057 23 2HB LEU 3 1HB LEU 3 -3.278 0.811 1.113 24 HG LEU 3 HG LEU 3 -0.491 -0.128 0.260 25 1HD1 LEU 3 1HD1 LEU 3 -2.195 -1.933 0.294 26 2HD1 LEU 3 2HD1 LEU 3 -1.754 -1.535 -1.354 27 3HD1 LEU 3 3HD1 LEU 3 -3.267 -0.947 -0.686 28 1HD2 LEU 3 1HD2 LEU 3 -1.027 0.704 -1.988 29 2HD2 LEU 3 2HD2 LEU 3 -0.998 2.039 -0.872 30 3HD2 LEU 3 3HD2 LEU 3 -2.537 1.385 -1.407 31 H CYS 4 H CYS 4 0.330 1.713 0.608 32 HA CYS 4 HA CYS 4 2.340 0.374 1.909 33 1HB CYS 4 2HB CYS 4 2.813 2.799 0.171 34 2HB CYS 4 1HB CYS 4 3.839 1.437 0.392 35 H CYS 5 H CYS 5 2.277 3.883 1.686 36 HA CYS 5 HA CYS 5 4.254 4.310 3.723 37 1HB CYS 5 2HB CYS 5 3.641 5.895 1.840 38 2HB CYS 5 1HB CYS 5 2.193 6.301 2.725 39 H GLY 6 H GLY 6 0.759 4.456 3.724 40 1HA GLY 6 2HA GLY 6 0.255 5.540 6.276 41 2HA GLY 6 1HA GLY 6 -0.822 4.425 5.438 42 H PHE 7 H PHE 7 0.953 2.258 5.297 43 HA PHE 7 HA PHE 7 1.845 1.570 7.965 44 1HB PHE 7 2HB PHE 7 0.212 -0.337 8.252 45 2HB PHE 7 1HB PHE 7 -0.530 1.244 8.326 46 HD1 PHE 7 HD1 PHE 7 -2.115 1.958 6.626 47 HD2 PHE 7 HD2 PHE 7 -0.065 -1.742 6.230 48 HE1 PHE 7 HE1 PHE 7 -3.656 1.298 4.835 49 HE2 PHE 7 HE2 PHE 7 -1.608 -2.410 4.431 50 HZ PHE 7 HZ PHE 7 -3.407 -0.887 3.739 51 HA HYP 8 HA HYP 8 4.703 -0.432 5.653 52 1HB HYP 8 1HB HYP 8 5.970 -0.289 7.538 53 2HB HYP 8 2HB HYP 8 5.938 -2.032 7.417 54 1HD HYP 8 1HD1 HYP 8 3.596 0.712 8.853 55 2HD HYP 8 2HD1 HYP 8 2.456 -0.636 9.052 56 HOD HYP 8 HD2 HYP 8 5.657 0.028 9.701 57 HG HYP 8 HG HYP 8 4.131 -2.234 8.922 58 H LYS 9 H LYS 9 2.038 -2.181 6.530 59 HA LYS 9 HA LYS 9 2.803 -4.857 5.859 60 1HB LYS 9 2HB LYS 9 0.036 -3.619 5.467 61 2HB LYS 9 1HB LYS 9 0.411 -5.307 5.677 62 1HG LYS 9 2HG LYS 9 0.836 -3.168 7.804 63 2HG LYS 9 1HG LYS 9 -0.456 -4.347 7.784 64 1HD LYS 9 2HD LYS 9 1.199 -6.198 7.968 65 2HD LYS 9 1HD LYS 9 2.514 -5.036 7.978 66 1HE LYS 9 2HE LYS 9 0.298 -5.159 10.060 67 2HE LYS 9 1HE LYS 9 1.951 -5.714 10.287 68 1HZ LYS 9 1HZ LYS 9 2.503 -3.302 9.533 69 2HZ LYS 9 2HZ LYS 9 2.070 -3.632 11.142 70 3HZ LYS 9 3HZ LYS 9 0.925 -2.985 10.067 71 H SER 10 H SER 10 1.645 -2.078 3.848 72 HA SER 10 HA SER 10 1.795 -3.864 1.486 73 1HB SER 10 2HB SER 10 0.918 -0.967 1.844 74 2HB SER 10 1HB SER 10 0.843 -1.866 0.315 75 HG SER 10 HG SER 10 -0.683 -3.093 1.124 76 H CYS 11 H CYS 11 3.598 -1.452 3.136 77 HA CYS 11 HA CYS 11 5.285 -0.330 1.236 78 1HB CYS 11 2HB CYS 11 5.108 0.288 3.563 79 2HB CYS 11 1HB CYS 11 5.847 -1.208 4.040 80 H ARG 12 H ARG 12 5.388 -3.596 2.314 81 HA ARG 12 HA ARG 12 8.143 -4.141 1.516 82 1HB ARG 12 2HB ARG 12 7.033 -5.359 3.359 83 2HB ARG 12 1HB ARG 12 5.823 -5.971 2.252 84 1HG ARG 12 2HG ARG 12 7.590 -7.234 1.012 85 2HG ARG 12 1HG ARG 12 8.806 -6.606 2.113 86 1HD ARG 12 2HD ARG 12 7.666 -7.734 4.012 87 2HD ARG 12 1HD ARG 12 6.409 -8.323 2.932 88 HE ARG 12 HE ARG 12 9.114 -9.385 3.190 89 1HH1 ARG 12 1HH1 ARG 12 6.367 -9.027 1.103 90 2HH1 ARG 12 2HH1 ARG 12 6.771 -10.413 0.148 91 1HH2 ARG 12 1HH2 ARG 12 9.641 -11.143 1.992 92 2HH2 ARG 12 2HH2 ARG 12 8.650 -11.627 0.657 93 H SER 13 H SER 13 5.208 -3.906 -0.110 94 HA SER 13 HA SER 13 5.586 -5.830 -2.205 95 1HB SER 13 2HB SER 13 3.335 -4.961 -1.629 96 2HB SER 13 1HB SER 13 3.820 -3.337 -2.132 97 HG SER 13 HG SER 13 4.364 -5.330 -3.956 98 H ARG 14 H ARG 14 5.994 -5.521 -4.312 99 HA ARG 14 HA ARG 14 8.259 -3.903 -5.018 100 1HB ARG 14 2HB ARG 14 7.689 -6.126 -6.007 101 2HB ARG 14 1HB ARG 14 6.228 -5.474 -6.692 102 1HG ARG 14 2HG ARG 14 9.070 -4.712 -7.489 103 2HG ARG 14 1HG ARG 14 8.016 -5.780 -8.388 104 1HD ARG 14 2HD ARG 14 7.647 -2.769 -8.013 105 2HD ARG 14 1HD ARG 14 7.953 -3.655 -9.486 106 HE ARG 14 HE ARG 14 5.602 -4.765 -8.471 107 1HH1 ARG 14 1HH1 ARG 14 6.739 -1.661 -9.524 108 2HH1 ARG 14 2HH1 ARG 14 5.174 -1.145 -10.053 109 1HH2 ARG 14 1HH2 ARG 14 3.613 -4.127 -9.132 110 2HH2 ARG 14 2HH2 ARG 14 3.377 -2.559 -9.828 111 H GLN 15 H GLN 15 4.810 -3.824 -5.695 112 HA GLN 15 HA GLN 15 4.680 -1.477 -7.273 113 1HB GLN 15 2HB GLN 15 2.847 -3.134 -6.993 114 2HB GLN 15 1HB GLN 15 2.639 -2.634 -5.328 115 1HG GLN 15 2HG GLN 15 2.008 -0.340 -6.087 116 2HG GLN 15 1HG GLN 15 2.250 -0.828 -7.762 117 1HE2 GLN 15 1HE2 GLN 15 0.366 -1.709 -4.835 118 2HE2 GLN 15 2HE2 GLN 15 -0.991 -2.270 -5.686 119 H CYS 16 H CYS 16 4.882 -1.901 -3.810 120 HA CYS 16 HA CYS 16 4.372 0.920 -3.242 121 1HB CYS 16 2HB CYS 16 5.236 -1.328 -1.458 122 2HB CYS 16 1HB CYS 16 4.976 0.291 -0.921 123 H LYS 17 H LYS 17 7.106 -1.062 -3.813 124 HA LYS 17 HA LYS 17 9.155 0.197 -2.410 125 1HB LYS 17 2HB LYS 17 9.423 -1.861 -3.725 126 2HB LYS 17 1HB LYS 17 9.231 -0.961 -5.212 127 1HG LYS 17 2HG LYS 17 11.304 0.322 -4.739 128 2HG LYS 17 1HG LYS 17 11.478 -0.510 -3.207 129 1HD LYS 17 2HD LYS 17 12.948 -1.528 -4.901 130 2HD LYS 17 1HD LYS 17 11.724 -2.676 -4.402 131 1HE LYS 17 2HE LYS 17 10.401 -2.173 -6.463 132 2HE LYS 17 1HE LYS 17 11.610 -0.992 -6.950 133 1HZ LYS 17 1HZ LYS 17 12.054 -2.998 -8.067 134 2HZ LYS 17 2HZ LYS 17 11.950 -3.911 -6.638 135 3HZ LYS 17 3HZ LYS 17 13.247 -2.838 -6.868 136 HA HYP 18 HA HYP 18 9.784 3.429 -5.991 137 1HB HYP 18 1HB HYP 18 8.839 2.817 -7.950 138 2HB HYP 18 2HB HYP 18 7.653 4.034 -7.549 139 1HD HYP 18 1HD1 HYP 18 8.282 0.343 -6.612 140 2HD HYP 18 2HD1 HYP 18 6.906 0.584 -5.519 141 HOD HYP 18 HD2 HYP 18 6.118 0.708 -8.081 142 HG HYP 18 HG HYP 18 6.173 2.469 -6.606 143 H HIS 19 H HIS 19 7.433 3.218 -3.617 144 HA HIS 19 HA HIS 19 6.436 5.952 -3.737 145 1HB HIS 19 2HB HIS 19 6.424 3.925 -1.451 146 2HB HIS 19 1HB HIS 19 5.594 5.468 -1.408 147 HD1 HIS 19 HD1 HIS 19 3.254 4.531 -1.473 148 HD2 HIS 19 HD2 HIS 19 5.437 3.115 -4.615 149 HE1 HIS 19 HE1 HIS 19 1.662 3.393 -2.970 150 H ARG 20 H ARG 20 7.012 7.671 -2.403 151 HA ARG 20 HA ARG 20 9.824 7.968 -1.886 152 1HB ARG 20 2HB ARG 20 7.485 9.670 -0.910 153 2HB ARG 20 1HB ARG 20 9.162 10.171 -0.910 154 1HG ARG 20 2HG ARG 20 7.540 9.486 -3.401 155 2HG ARG 20 1HG ARG 20 7.917 11.105 -2.850 156 1HD ARG 20 2HD ARG 20 10.350 10.649 -3.147 157 2HD ARG 20 1HD ARG 20 9.980 9.024 -3.725 158 HE ARG 20 HE ARG 20 8.453 10.733 -5.316 159 1HH1 ARG 20 1HH1 ARG 20 11.804 10.254 -4.565 160 2HH1 ARG 20 2HH1 ARG 20 12.345 10.807 -6.115 161 1HH2 ARG 20 1HH2 ARG 20 9.115 11.432 -7.282 162 2HH2 ARG 20 2HH2 ARG 20 10.802 11.482 -7.676 163 H CYS 21 H CYS 21 7.307 6.678 -0.010 164 HA CYS 21 HA CYS 21 8.689 7.077 2.578 165 1HB CYS 21 2HB CYS 21 6.194 5.478 2.018 166 2HB CYS 21 1HB CYS 21 6.752 6.045 3.563 167 H CY3 22 H CY3 22 8.421 4.728 0.100 168 HA CY3 22 HA CY3 22 9.971 2.782 1.724 169 1HB CY3 22 1HB CY3 22 8.437 0.981 0.783 170 2HB CY3 22 2HB CY3 22 7.444 2.253 0.122 171 1HN1 CY3 22 1H CY3 22 10.628 4.692 -0.473 172 2HN1 CY3 22 2H CY3 22 11.314 3.746 -1.696 Start of MODEL 8 1 HN PCA 1 HN GLP 1 -6.857 5.794 -0.603 2 HA PCA 1 HA GLP 1 -5.622 6.725 1.444 3 1HB PCA 1 1HB GLP 1 -6.705 5.927 3.283 4 2HB PCA 1 2HB GLP 1 -5.529 4.641 3.249 5 1HG PCA 1 1HG GLP 1 -8.218 4.162 3.042 6 2HG PCA 1 2HG GLP 1 -7.014 3.123 2.249 7 H ARG 2 H ARG 2 -3.447 6.561 1.578 8 HA ARG 2 HA ARG 2 -2.093 4.743 -0.208 9 1HB ARG 2 2HB ARG 2 -1.291 7.065 0.204 10 2HB ARG 2 1HB ARG 2 -1.004 6.684 1.886 11 1HG ARG 2 2HG ARG 2 1.110 6.612 0.610 12 2HG ARG 2 1HG ARG 2 0.727 5.030 1.254 13 1HD ARG 2 2HD ARG 2 1.516 4.891 -1.093 14 2HD ARG 2 1HD ARG 2 -0.148 4.336 -0.981 15 HE ARG 2 HE ARG 2 0.089 7.188 -1.571 16 1HH1 ARG 2 1HH1 ARG 2 0.028 3.981 -2.885 17 2HH1 ARG 2 2HH1 ARG 2 -0.492 4.510 -4.449 18 1HH2 ARG 2 1HH2 ARG 2 -0.568 7.878 -3.544 19 2HH2 ARG 2 2HH2 ARG 2 -0.835 6.746 -4.828 20 H LEU 3 H LEU 3 -2.183 2.699 0.351 21 HA LEU 3 HA LEU 3 -2.128 1.611 2.966 22 1HB LEU 3 2HB LEU 3 -1.877 -0.571 1.829 23 2HB LEU 3 1HB LEU 3 -3.068 0.410 1.027 24 HG LEU 3 HG LEU 3 -0.228 -0.131 0.022 25 1HD1 LEU 3 1HD1 LEU 3 -1.751 -2.050 -0.186 26 2HD1 LEU 3 2HD1 LEU 3 -1.395 -1.384 -1.767 27 3HD1 LEU 3 3HD1 LEU 3 -2.937 -1.044 -0.997 28 1HD2 LEU 3 1HD2 LEU 3 -0.916 2.135 -0.761 29 2HD2 LEU 3 2HD2 LEU 3 -2.409 1.454 -1.390 30 3HD2 LEU 3 3HD2 LEU 3 -0.860 0.988 -2.071 31 H CYS 4 H CYS 4 0.420 1.595 0.567 32 HA CYS 4 HA CYS 4 2.515 0.400 1.909 33 1HB CYS 4 2HB CYS 4 2.827 2.771 0.060 34 2HB CYS 4 1HB CYS 4 3.969 1.533 0.389 35 H CYS 5 H CYS 5 2.154 3.888 1.630 36 HA CYS 5 HA CYS 5 4.174 4.457 3.629 37 1HB CYS 5 2HB CYS 5 3.453 5.976 1.695 38 2HB CYS 5 1HB CYS 5 2.043 6.370 2.646 39 H GLY 6 H GLY 6 0.676 4.366 3.630 40 1HA GLY 6 2HA GLY 6 0.181 5.498 6.194 41 2HA GLY 6 1HA GLY 6 -0.896 4.380 5.364 42 H PHE 7 H PHE 7 0.940 2.224 5.209 43 HA PHE 7 HA PHE 7 1.808 1.552 7.886 44 1HB PHE 7 2HB PHE 7 0.195 -0.396 8.133 45 2HB PHE 7 1HB PHE 7 -0.545 1.184 8.250 46 HD1 PHE 7 HD1 PHE 7 -2.296 1.803 6.765 47 HD2 PHE 7 HD2 PHE 7 0.051 -1.629 5.898 48 HE1 PHE 7 HE1 PHE 7 -3.858 1.191 4.977 49 HE2 PHE 7 HE2 PHE 7 -1.515 -2.250 4.103 50 HZ PHE 7 HZ PHE 7 -3.472 -0.835 3.642 51 HA HYP 8 HA HYP 8 4.733 -0.623 5.761 52 1HB HYP 8 1HB HYP 8 5.921 -0.556 7.687 53 2HB HYP 8 2HB HYP 8 5.738 -2.291 7.621 54 1HD HYP 8 1HD1 HYP 8 3.555 0.683 8.842 55 2HD HYP 8 2HD1 HYP 8 2.317 -0.574 9.043 56 HOD HYP 8 HD2 HYP 8 4.444 -0.908 10.779 57 HG HYP 8 HG HYP 8 3.869 -2.288 9.052 58 H LYS 9 H LYS 9 1.927 -2.259 6.567 59 HA LYS 9 HA LYS 9 2.616 -4.947 5.922 60 1HB LYS 9 2HB LYS 9 0.416 -4.241 7.002 61 2HB LYS 9 1HB LYS 9 -0.062 -3.554 5.468 62 1HG LYS 9 2HG LYS 9 -1.085 -5.752 5.725 63 2HG LYS 9 1HG LYS 9 -0.020 -5.707 4.343 64 1HD LYS 9 2HD LYS 9 0.266 -7.809 5.590 65 2HD LYS 9 1HD LYS 9 1.750 -6.888 5.653 66 1HE LYS 9 2HE LYS 9 1.131 -6.075 7.944 67 2HE LYS 9 1HE LYS 9 -0.367 -6.993 7.858 68 1HZ LYS 9 1HZ LYS 9 2.334 -7.878 8.334 69 2HZ LYS 9 2HZ LYS 9 1.448 -8.860 7.267 70 3HZ LYS 9 3HZ LYS 9 0.856 -8.554 8.829 71 H SER 10 H SER 10 1.675 -2.146 3.859 72 HA SER 10 HA SER 10 1.853 -3.939 1.498 73 1HB SER 10 2HB SER 10 1.077 -1.012 1.798 74 2HB SER 10 1HB SER 10 1.025 -1.928 0.278 75 HG SER 10 HG SER 10 -0.227 -2.648 2.720 76 H CYS 11 H CYS 11 3.493 -1.289 3.026 77 HA CYS 11 HA CYS 11 5.288 -0.224 1.353 78 1HB CYS 11 2HB CYS 11 5.082 0.206 3.719 79 2HB CYS 11 1HB CYS 11 5.861 -1.305 4.075 80 H ARG 12 H ARG 12 5.676 -3.542 2.441 81 HA ARG 12 HA ARG 12 8.352 -3.761 1.190 82 1HB ARG 12 2HB ARG 12 7.819 -4.714 3.450 83 2HB ARG 12 1HB ARG 12 6.664 -5.800 2.709 84 1HG ARG 12 2HG ARG 12 8.488 -6.927 1.433 85 2HG ARG 12 1HG ARG 12 9.649 -5.773 2.061 86 1HD ARG 12 2HD ARG 12 8.003 -7.728 3.732 87 2HD ARG 12 1HD ARG 12 9.696 -7.934 3.291 88 HE ARG 12 HE ARG 12 9.258 -5.391 4.595 89 1HH1 ARG 12 1HH1 ARG 12 9.609 -8.796 5.144 90 2HH1 ARG 12 2HH1 ARG 12 10.209 -8.587 6.755 91 1HH2 ARG 12 1HH2 ARG 12 10.012 -5.103 6.624 92 2HH2 ARG 12 2HH2 ARG 12 10.441 -6.463 7.608 93 H SER 13 H SER 13 5.792 -3.367 -0.287 94 HA SER 13 HA SER 13 5.685 -5.810 -2.003 95 1HB SER 13 2HB SER 13 3.474 -4.964 -1.212 96 2HB SER 13 1HB SER 13 3.816 -3.386 -1.944 97 HG SER 13 HG SER 13 3.897 -4.320 -3.928 98 H ARG 14 H ARG 14 5.961 -5.663 -4.211 99 HA ARG 14 HA ARG 14 8.025 -3.999 -5.174 100 1HB ARG 14 2HB ARG 14 7.384 -6.164 -6.215 101 2HB ARG 14 1HB ARG 14 5.862 -5.477 -6.731 102 1HG ARG 14 2HG ARG 14 7.492 -5.526 -8.602 103 2HG ARG 14 1HG ARG 14 7.038 -3.882 -8.220 104 1HD ARG 14 2HD ARG 14 9.501 -4.105 -8.577 105 2HD ARG 14 1HD ARG 14 9.158 -3.583 -6.935 106 HE ARG 14 HE ARG 14 9.349 -6.487 -7.215 107 1HH1 ARG 14 1HH1 ARG 14 11.092 -3.525 -6.744 108 2HH1 ARG 14 2HH1 ARG 14 12.430 -4.306 -5.971 109 1HH2 ARG 14 1HH2 ARG 14 11.036 -7.491 -6.241 110 2HH2 ARG 14 2HH2 ARG 14 12.400 -6.580 -5.683 111 H GLN 15 H GLN 15 4.566 -3.708 -5.266 112 HA GLN 15 HA GLN 15 4.323 -1.446 -7.000 113 1HB GLN 15 2HB GLN 15 2.442 -2.964 -6.417 114 2HB GLN 15 1HB GLN 15 2.515 -2.433 -4.749 115 1HG GLN 15 2HG GLN 15 1.924 -0.099 -5.479 116 2HG GLN 15 1HG GLN 15 1.838 -0.659 -7.146 117 1HE2 GLN 15 1HE2 GLN 15 0.445 -1.299 -3.900 118 2HE2 GLN 15 2HE2 GLN 15 -1.073 -1.796 -4.477 119 H CYS 16 H CYS 16 4.956 -1.826 -3.607 120 HA CYS 16 HA CYS 16 4.667 1.012 -2.990 121 1HB CYS 16 2HB CYS 16 5.701 -1.222 -1.271 122 2HB CYS 16 1HB CYS 16 5.340 0.387 -0.766 123 H LYS 17 H LYS 17 7.252 -0.974 -4.068 124 HA LYS 17 HA LYS 17 9.472 0.217 -2.805 125 1HB LYS 17 2HB LYS 17 9.300 -0.826 -5.667 126 2HB LYS 17 1HB LYS 17 10.790 -0.484 -4.819 127 1HG LYS 17 2HG LYS 17 8.705 -2.504 -3.954 128 2HG LYS 17 1HG LYS 17 10.196 -2.903 -4.773 129 1HD LYS 17 2HD LYS 17 11.479 -1.938 -2.831 130 2HD LYS 17 1HD LYS 17 9.961 -1.632 -2.003 131 1HE LYS 17 2HE LYS 17 10.926 -4.381 -2.865 132 2HE LYS 17 1HE LYS 17 10.955 -3.750 -1.227 133 1HZ LYS 17 1HZ LYS 17 8.613 -4.420 -2.886 134 2HZ LYS 17 2HZ LYS 17 8.481 -3.423 -1.517 135 3HZ LYS 17 3HZ LYS 17 9.042 -5.016 -1.355 136 HA HYP 18 HA HYP 18 9.649 3.589 -6.246 137 1HB HYP 18 1HB HYP 18 8.575 2.988 -8.145 138 2HB HYP 18 2HB HYP 18 7.408 4.181 -7.626 139 1HD HYP 18 1HD1 HYP 18 8.067 0.429 -6.784 140 2HD HYP 18 2HD1 HYP 18 6.808 0.738 -5.576 141 HOD HYP 18 HD2 HYP 18 6.004 0.761 -8.135 142 HG HYP 18 HG HYP 18 6.002 2.581 -6.654 143 H HIS 19 H HIS 19 7.607 3.218 -3.651 144 HA HIS 19 HA HIS 19 6.528 5.951 -3.617 145 1HB HIS 19 2HB HIS 19 6.601 3.804 -1.443 146 2HB HIS 19 1HB HIS 19 5.751 5.331 -1.312 147 HD1 HIS 19 HD1 HIS 19 3.435 4.297 -1.328 148 HD2 HIS 19 HD2 HIS 19 5.530 3.177 -4.641 149 HE1 HIS 19 HE1 HIS 19 1.821 3.209 -2.842 150 H ARG 20 H ARG 20 7.281 7.624 -2.388 151 HA ARG 20 HA ARG 20 10.114 7.675 -1.809 152 1HB ARG 20 2HB ARG 20 7.870 9.646 -1.200 153 2HB ARG 20 1HB ARG 20 9.553 9.982 -0.866 154 1HG ARG 20 2HG ARG 20 8.880 11.009 -2.997 155 2HG ARG 20 1HG ARG 20 10.116 9.806 -3.257 156 1HD ARG 20 2HD ARG 20 8.335 9.697 -4.992 157 2HD ARG 20 1HD ARG 20 8.422 8.197 -4.110 158 HE ARG 20 HE ARG 20 6.293 8.651 -3.193 159 1HH1 ARG 20 1HH1 ARG 20 7.613 11.466 -4.727 160 2HH1 ARG 20 2HH1 ARG 20 6.131 12.353 -4.625 161 1HH2 ARG 20 1HH2 ARG 20 4.409 9.760 -3.051 162 2HH2 ARG 20 2HH2 ARG 20 4.293 11.378 -3.662 163 H CYS 21 H CYS 21 7.390 6.713 -0.073 164 HA CYS 21 HA CYS 21 8.554 7.110 2.612 165 1HB CYS 21 2HB CYS 21 6.078 5.549 1.837 166 2HB CYS 21 1HB CYS 21 6.502 6.097 3.428 167 H CY3 22 H CY3 22 8.346 4.754 0.147 168 HA CY3 22 HA CY3 22 9.858 2.790 1.750 169 1HB CY3 22 1HB CY3 22 8.236 1.008 0.851 170 2HB CY3 22 2HB CY3 22 7.230 2.312 0.292 171 1HN1 CY3 22 1H CY3 22 10.944 4.462 -0.058 172 2HN1 CY3 22 2H CY3 22 11.311 3.663 -1.502 Start of MODEL 9 1 HN PCA 1 HN GLP 1 -4.512 7.997 -0.751 2 HA PCA 1 HA GLP 1 -5.543 5.883 0.432 3 1HB PCA 1 1HB GLP 1 -5.490 3.900 -0.728 4 2HB PCA 1 2HB GLP 1 -3.860 4.142 -1.297 5 1HG PCA 1 1HG GLP 1 -6.429 5.123 -2.494 6 2HG PCA 1 2HG GLP 1 -4.920 4.651 -3.306 7 H ARG 2 H ARG 2 -4.517 5.161 2.198 8 HA ARG 2 HA ARG 2 -1.573 5.651 2.421 9 1HB ARG 2 2HB ARG 2 -3.747 5.612 4.571 10 2HB ARG 2 1HB ARG 2 -2.050 5.907 4.882 11 1HG ARG 2 2HG ARG 2 -3.831 7.665 3.152 12 2HG ARG 2 1HG ARG 2 -3.335 8.020 4.793 13 1HD ARG 2 2HD ARG 2 -0.916 8.005 4.027 14 2HD ARG 2 1HD ARG 2 -1.478 7.747 2.382 15 HE ARG 2 HE ARG 2 -2.218 9.967 2.273 16 1HH1 ARG 2 1HH1 ARG 2 -1.325 9.106 5.516 17 2HH1 ARG 2 2HH1 ARG 2 -1.383 10.741 6.080 18 1HH2 ARG 2 1HH2 ARG 2 -2.298 12.041 2.978 19 2HH2 ARG 2 2HH2 ARG 2 -1.941 12.423 4.629 20 H LEU 3 H LEU 3 -1.701 3.492 1.261 21 HA LEU 3 HA LEU 3 -2.038 1.183 3.095 22 1HB LEU 3 2HB LEU 3 -1.228 1.279 0.132 23 2HB LEU 3 1HB LEU 3 -1.567 -0.178 1.041 24 HG LEU 3 HG LEU 3 -3.567 2.049 0.441 25 1HD1 LEU 3 1HD1 LEU 3 -4.561 0.356 -1.099 26 2HD1 LEU 3 2HD1 LEU 3 -3.272 -0.769 -0.704 27 3HD1 LEU 3 3HD1 LEU 3 -2.907 0.719 -1.561 28 1HD2 LEU 3 1HD2 LEU 3 -4.079 0.831 2.580 29 2HD2 LEU 3 2HD2 LEU 3 -3.978 -0.697 1.722 30 3HD2 LEU 3 3HD2 LEU 3 -5.250 0.450 1.333 31 H CYS 4 H CYS 4 0.338 1.871 0.673 32 HA CYS 4 HA CYS 4 2.634 0.745 1.847 33 1HB CYS 4 2HB CYS 4 2.786 3.105 -0.049 34 2HB CYS 4 1HB CYS 4 3.821 1.760 0.142 35 H CYS 5 H CYS 5 1.699 4.112 1.550 36 HA CYS 5 HA CYS 5 3.810 5.102 3.233 37 1HB CYS 5 2HB CYS 5 2.503 6.366 1.411 38 2HB CYS 5 1HB CYS 5 1.225 6.549 2.589 39 H GLY 6 H GLY 6 0.367 4.537 3.790 40 1HA GLY 6 2HA GLY 6 0.248 5.556 6.448 41 2HA GLY 6 1HA GLY 6 -0.858 4.365 5.781 42 H PHE 7 H PHE 7 1.178 2.417 5.202 43 HA PHE 7 HA PHE 7 2.500 1.773 7.699 44 1HB PHE 7 2HB PHE 7 1.161 -0.357 8.081 45 2HB PHE 7 1HB PHE 7 0.270 1.122 8.365 46 HD1 PHE 7 HD1 PHE 7 -1.707 1.611 7.090 47 HD2 PHE 7 HD2 PHE 7 0.855 -1.548 5.869 48 HE1 PHE 7 HE1 PHE 7 -3.396 0.869 5.471 49 HE2 PHE 7 HE2 PHE 7 -0.833 -2.301 4.252 50 HZ PHE 7 HZ PHE 7 -2.961 -1.090 4.047 51 HA HYP 8 HA HYP 8 5.261 -0.168 5.048 52 1HB HYP 8 1HB HYP 8 6.742 0.025 6.769 53 2HB HYP 8 2HB HYP 8 6.680 -1.722 6.724 54 1HD HYP 8 1HD1 HYP 8 4.550 1.116 8.287 55 2HD HYP 8 2HD1 HYP 8 3.434 -0.202 8.702 56 HOD HYP 8 HD2 HYP 8 6.589 -1.176 9.712 57 HG HYP 8 HG HYP 8 5.049 -1.839 8.430 58 H LYS 9 H LYS 9 2.756 -1.952 6.378 59 HA LYS 9 HA LYS 9 3.475 -4.618 5.628 60 1HB LYS 9 2HB LYS 9 0.623 -3.501 5.523 61 2HB LYS 9 1HB LYS 9 1.115 -5.148 5.764 62 1HG LYS 9 2HG LYS 9 1.689 -2.916 7.743 63 2HG LYS 9 1HG LYS 9 0.419 -4.109 7.901 64 1HD LYS 9 2HD LYS 9 2.098 -5.934 7.984 65 2HD LYS 9 1HD LYS 9 3.400 -4.775 7.782 66 1HE LYS 9 2HE LYS 9 1.447 -4.795 10.114 67 2HE LYS 9 1HE LYS 9 3.109 -5.360 10.168 68 1HZ LYS 9 1HZ LYS 9 3.502 -3.280 10.820 69 2HZ LYS 9 2HZ LYS 9 2.073 -2.664 10.140 70 3HZ LYS 9 3HZ LYS 9 3.437 -2.918 9.163 71 H SER 10 H SER 10 2.005 -1.878 3.779 72 HA SER 10 HA SER 10 1.773 -3.613 1.428 73 1HB SER 10 2HB SER 10 1.324 -0.648 1.913 74 2HB SER 10 1HB SER 10 0.981 -1.436 0.362 75 HG SER 10 HG SER 10 -0.364 -2.859 1.499 76 H CYS 11 H CYS 11 4.120 -1.422 2.833 77 HA CYS 11 HA CYS 11 5.651 -0.775 0.534 78 1HB CYS 11 2HB CYS 11 6.588 -1.185 3.359 79 2HB CYS 11 1HB CYS 11 7.603 -0.576 2.093 80 H ARG 12 H ARG 12 5.274 -3.832 1.946 81 HA ARG 12 HA ARG 12 7.897 -4.883 1.207 82 1HB ARG 12 2HB ARG 12 6.512 -5.782 3.113 83 2HB ARG 12 1HB ARG 12 5.305 -6.316 1.968 84 1HG ARG 12 2HG ARG 12 6.725 -8.206 2.630 85 2HG ARG 12 1HG ARG 12 6.971 -7.875 0.932 86 1HD ARG 12 2HD ARG 12 9.077 -6.585 1.524 87 2HD ARG 12 1HD ARG 12 8.785 -6.956 3.216 88 HE ARG 12 HE ARG 12 9.476 -9.173 2.832 89 1HH1 ARG 12 1HH1 ARG 12 9.057 -7.464 -0.160 90 2HH1 ARG 12 2HH1 ARG 12 9.820 -8.704 -1.097 91 1HH2 ARG 12 1HH2 ARG 12 10.438 -10.742 1.665 92 2HH2 ARG 12 2HH2 ARG 12 10.613 -10.588 -0.051 93 H SER 13 H SER 13 4.982 -4.250 -0.360 94 HA SER 13 HA SER 13 5.171 -6.231 -2.487 95 1HB SER 13 2HB SER 13 2.946 -5.293 -1.795 96 2HB SER 13 1HB SER 13 3.477 -3.685 -2.319 97 HG SER 13 HG SER 13 3.769 -5.852 -4.063 98 H ARG 14 H ARG 14 5.669 -5.830 -4.621 99 HA ARG 14 HA ARG 14 7.916 -4.128 -5.139 100 1HB ARG 14 2HB ARG 14 7.455 -6.240 -6.359 101 2HB ARG 14 1HB ARG 14 6.016 -5.538 -7.071 102 1HG ARG 14 2HG ARG 14 7.450 -3.804 -8.203 103 2HG ARG 14 1HG ARG 14 8.876 -4.552 -7.510 104 1HD ARG 14 2HD ARG 14 6.931 -5.904 -9.448 105 2HD ARG 14 1HD ARG 14 8.526 -5.299 -9.844 106 HE ARG 14 HE ARG 14 9.528 -7.082 -8.618 107 1HH1 ARG 14 1HH1 ARG 14 6.053 -7.195 -8.516 108 2HH1 ARG 14 2HH1 ARG 14 6.028 -8.834 -7.964 109 1HH2 ARG 14 1HH2 ARG 14 9.496 -9.142 -7.922 110 2HH2 ARG 14 2HH2 ARG 14 7.992 -9.948 -7.619 111 H GLN 15 H GLN 15 4.493 -3.818 -5.549 112 HA GLN 15 HA GLN 15 4.370 -1.539 -7.261 113 1HB GLN 15 2HB GLN 15 2.446 -3.048 -6.736 114 2HB GLN 15 1HB GLN 15 2.447 -2.494 -5.080 115 1HG GLN 15 2HG GLN 15 1.881 -0.731 -7.510 116 2HG GLN 15 1HG GLN 15 0.656 -1.408 -6.455 117 1HE2 GLN 15 1HE2 GLN 15 1.605 -0.904 -3.908 118 2HE2 GLN 15 2HE2 GLN 15 1.802 0.766 -3.674 119 H CYS 16 H CYS 16 4.351 -1.873 -3.747 120 HA CYS 16 HA CYS 16 4.431 0.985 -3.255 121 1HB CYS 16 2HB CYS 16 4.930 -1.294 -1.409 122 2HB CYS 16 1HB CYS 16 4.780 0.362 -0.951 123 H LYS 17 H LYS 17 6.865 -1.345 -3.820 124 HA LYS 17 HA LYS 17 8.990 -0.628 -2.243 125 1HB LYS 17 2HB LYS 17 9.045 -2.446 -3.903 126 2HB LYS 17 1HB LYS 17 9.077 -1.302 -5.222 127 1HG LYS 17 2HG LYS 17 11.329 -2.154 -4.812 128 2HG LYS 17 1HG LYS 17 11.283 -0.444 -4.447 129 1HD LYS 17 2HD LYS 17 11.043 -1.004 -1.995 130 2HD LYS 17 1HD LYS 17 11.096 -2.710 -2.398 131 1HE LYS 17 2HE LYS 17 13.319 -1.904 -1.660 132 2HE LYS 17 1HE LYS 17 13.392 -2.374 -3.353 133 1HZ LYS 17 1HZ LYS 17 13.517 -0.222 -4.046 134 2HZ LYS 17 2HZ LYS 17 14.364 -0.124 -2.577 135 3HZ LYS 17 3HZ LYS 17 12.750 0.402 -2.664 136 HA HYP 18 HA HYP 18 10.448 2.955 -4.923 137 1HB HYP 18 1HB HYP 18 10.091 2.328 -7.071 138 2HB HYP 18 2HB HYP 18 9.160 3.803 -7.084 139 1HD HYP 18 1HD1 HYP 18 7.756 0.172 -5.774 140 2HD HYP 18 2HD1 HYP 18 6.776 1.500 -5.144 141 HOD HYP 18 HD2 HYP 18 8.747 0.467 -7.705 142 HG HYP 18 HG HYP 18 7.145 2.697 -7.009 143 H HIS 19 H HIS 19 7.656 3.056 -3.238 144 HA HIS 19 HA HIS 19 6.814 5.777 -3.653 145 1HB HIS 19 2HB HIS 19 6.389 3.881 -1.298 146 2HB HIS 19 1HB HIS 19 5.614 5.451 -1.428 147 HD1 HIS 19 HD1 HIS 19 3.320 4.256 -1.609 148 HD2 HIS 19 HD2 HIS 19 5.780 3.307 -4.711 149 HE1 HIS 19 HE1 HIS 19 1.901 3.181 -3.319 150 H ARG 20 H ARG 20 7.182 7.582 -2.509 151 HA ARG 20 HA ARG 20 9.837 7.956 -1.460 152 1HB ARG 20 2HB ARG 20 7.391 9.767 -1.245 153 2HB ARG 20 1HB ARG 20 9.049 10.262 -0.955 154 1HG ARG 20 2HG ARG 20 9.637 9.726 -3.311 155 2HG ARG 20 1HG ARG 20 7.986 9.206 -3.610 156 1HD ARG 20 2HD ARG 20 7.171 11.514 -3.032 157 2HD ARG 20 1HD ARG 20 8.835 12.013 -2.770 158 HE ARG 20 HE ARG 20 9.147 12.106 -5.087 159 1HH1 ARG 20 1HH1 ARG 20 6.271 10.321 -4.327 160 2HH1 ARG 20 2HH1 ARG 20 5.759 10.230 -5.979 161 1HH2 ARG 20 1HH2 ARG 20 8.517 11.998 -7.178 162 2HH2 ARG 20 2HH2 ARG 20 7.048 11.189 -7.617 163 H CYS 21 H CYS 21 6.903 6.940 -0.104 164 HA CYS 21 HA CYS 21 7.534 7.685 2.679 165 1HB CYS 21 2HB CYS 21 5.382 5.866 1.594 166 2HB CYS 21 1HB CYS 21 5.485 6.491 3.214 167 H CY3 22 H CY3 22 7.881 5.031 0.511 168 HA CY3 22 HA CY3 22 8.824 3.195 2.674 169 1HB CY3 22 1HB CY3 22 8.539 1.421 1.008 170 2HB CY3 22 2HB CY3 22 8.143 2.584 -0.217 171 1HN1 CY3 22 1H CY3 22 9.895 5.464 0.531 172 2HN1 CY3 22 2H CY3 22 11.430 4.871 0.171 Start of MODEL 10 1 HN PCA 1 HN GLP 1 -6.713 6.505 -0.255 2 HA PCA 1 HA GLP 1 -6.321 4.104 0.571 3 1HB PCA 1 1HB GLP 1 -6.823 2.740 -1.191 4 2HB PCA 1 2HB GLP 1 -5.118 2.787 -1.540 5 1HG PCA 1 1HG GLP 1 -6.978 3.641 -3.347 6 2HG PCA 1 2HG GLP 1 -5.371 4.395 -3.241 7 H ARG 2 H ARG 2 -4.880 5.279 1.833 8 HA ARG 2 HA ARG 2 -2.149 5.840 0.835 9 1HB ARG 2 2HB ARG 2 -3.485 7.452 2.319 10 2HB ARG 2 1HB ARG 2 -3.400 6.268 3.600 11 1HG ARG 2 2HG ARG 2 -1.681 7.912 4.004 12 2HG ARG 2 1HG ARG 2 -0.864 6.446 3.512 13 1HD ARG 2 2HD ARG 2 -0.638 7.312 1.184 14 2HD ARG 2 1HD ARG 2 -1.491 8.779 1.638 15 HE ARG 2 HE ARG 2 1.287 8.187 2.147 16 1HH1 ARG 2 1HH1 ARG 2 -1.493 9.821 3.421 17 2HH1 ARG 2 2HH1 ARG 2 -0.548 10.965 4.311 18 1HH2 ARG 2 1HH2 ARG 2 2.496 9.625 3.262 19 2HH2 ARG 2 2HH2 ARG 2 1.740 10.854 4.219 20 H LEU 3 H LEU 3 -2.399 3.342 0.523 21 HA LEU 3 HA LEU 3 -2.092 1.561 2.730 22 1HB LEU 3 2HB LEU 3 -1.292 1.269 -0.200 23 2HB LEU 3 1HB LEU 3 -1.354 -0.059 0.938 24 HG LEU 3 HG LEU 3 -3.750 1.667 0.155 25 1HD1 LEU 3 1HD1 LEU 3 -2.961 -1.174 -0.663 26 2HD1 LEU 3 2HD1 LEU 3 -2.913 0.232 -1.712 27 3HD1 LEU 3 3HD1 LEU 3 -4.453 -0.364 -1.116 28 1HD2 LEU 3 1HD2 LEU 3 -3.935 0.629 2.449 29 2HD2 LEU 3 2HD2 LEU 3 -3.579 -0.939 1.750 30 3HD2 LEU 3 3HD2 LEU 3 -5.061 -0.099 1.322 31 H CYS 4 H CYS 4 0.417 1.578 0.367 32 HA CYS 4 HA CYS 4 2.585 0.728 1.631 33 1HB CYS 4 2HB CYS 4 2.799 3.149 -0.172 34 2HB CYS 4 1HB CYS 4 3.945 1.914 0.120 35 H CYS 5 H CYS 5 1.857 4.184 1.680 36 HA CYS 5 HA CYS 5 4.068 4.708 3.533 37 1HB CYS 5 2HB CYS 5 3.182 6.277 1.715 38 2HB CYS 5 1HB CYS 5 1.836 6.580 2.782 39 H GLY 6 H GLY 6 0.630 4.221 3.771 40 1HA GLY 6 2HA GLY 6 0.197 5.302 6.386 41 2HA GLY 6 1HA GLY 6 -0.835 4.129 5.591 42 H PHE 7 H PHE 7 0.965 2.012 5.306 43 HA PHE 7 HA PHE 7 2.055 1.418 7.957 44 1HB PHE 7 2HB PHE 7 0.599 -0.507 8.425 45 2HB PHE 7 1HB PHE 7 -0.350 0.936 8.254 46 HD1 PHE 7 HD1 PHE 7 -1.608 -1.639 8.229 47 HD2 PHE 7 HD2 PHE 7 0.030 0.478 4.916 48 HE1 PHE 7 HE1 PHE 7 -3.121 -2.819 6.711 49 HE2 PHE 7 HE2 PHE 7 -1.481 -0.695 3.415 50 HZ PHE 7 HZ PHE 7 -3.065 -2.354 4.297 51 HA HYP 8 HA HYP 8 5.033 -0.767 5.821 52 1HB HYP 8 1HB HYP 8 6.199 -0.940 7.743 53 2HB HYP 8 2HB HYP 8 5.854 -2.647 7.591 54 1HD HYP 8 1HD1 HYP 8 3.942 0.471 8.881 55 2HD HYP 8 2HD1 HYP 8 2.603 -0.672 9.086 56 HOD HYP 8 HD2 HYP 8 4.648 -1.094 10.761 57 HG HYP 8 HG HYP 8 3.986 -2.528 9.013 58 H LYS 9 H LYS 9 2.132 -2.263 6.465 59 HA LYS 9 HA LYS 9 2.596 -4.949 5.624 60 1HB LYS 9 2HB LYS 9 0.094 -3.218 5.581 61 2HB LYS 9 1HB LYS 9 0.076 -4.916 5.173 62 1HG LYS 9 2HG LYS 9 -0.627 -4.605 7.503 63 2HG LYS 9 1HG LYS 9 0.872 -5.502 7.438 64 1HD LYS 9 2HD LYS 9 2.148 -3.493 8.084 65 2HD LYS 9 1HD LYS 9 0.694 -2.516 8.025 66 1HE LYS 9 2HE LYS 9 1.258 -3.162 10.352 67 2HE LYS 9 1HE LYS 9 -0.244 -3.940 9.880 68 1HZ LYS 9 1HZ LYS 9 1.483 -5.361 11.010 69 2HZ LYS 9 2HZ LYS 9 2.369 -5.274 9.563 70 3HZ LYS 9 3HZ LYS 9 0.821 -5.971 9.571 71 H SER 10 H SER 10 1.668 -1.999 3.793 72 HA SER 10 HA SER 10 1.700 -3.588 1.294 73 1HB SER 10 2HB SER 10 1.076 -0.666 1.901 74 2HB SER 10 1HB SER 10 0.917 -1.403 0.293 75 HG SER 10 HG SER 10 -0.947 -2.020 1.046 76 H CYS 11 H CYS 11 3.486 -1.156 2.987 77 HA CYS 11 HA CYS 11 5.315 -0.066 1.321 78 1HB CYS 11 2HB CYS 11 5.060 0.259 3.736 79 2HB CYS 11 1HB CYS 11 5.837 -1.272 3.994 80 H ARG 12 H ARG 12 5.452 -3.415 2.287 81 HA ARG 12 HA ARG 12 8.156 -3.874 1.318 82 1HB ARG 12 2HB ARG 12 7.196 -5.094 3.237 83 2HB ARG 12 1HB ARG 12 5.968 -5.782 2.206 84 1HG ARG 12 2HG ARG 12 7.737 -7.432 2.617 85 2HG ARG 12 1HG ARG 12 7.705 -7.024 0.921 86 1HD ARG 12 2HD ARG 12 10.049 -7.087 1.779 87 2HD ARG 12 1HD ARG 12 9.644 -5.465 1.253 88 HE ARG 12 HE ARG 12 9.816 -4.741 3.476 89 1HH1 ARG 12 1HH1 ARG 12 9.540 -8.198 3.368 90 2HH1 ARG 12 2HH1 ARG 12 9.855 -8.383 5.059 91 1HH2 ARG 12 1HH2 ARG 12 10.212 -4.960 5.617 92 2HH2 ARG 12 2HH2 ARG 12 10.239 -6.529 6.350 93 H SER 13 H SER 13 5.021 -4.146 -0.154 94 HA SER 13 HA SER 13 5.655 -6.027 -2.209 95 1HB SER 13 2HB SER 13 3.616 -5.102 -3.385 96 2HB SER 13 1HB SER 13 3.274 -5.414 -1.678 97 HG SER 13 HG SER 13 4.037 -2.963 -2.871 98 H ARG 14 H ARG 14 6.110 -5.763 -4.342 99 HA ARG 14 HA ARG 14 8.097 -3.890 -5.077 100 1HB ARG 14 2HB ARG 14 7.742 -6.081 -6.207 101 2HB ARG 14 1HB ARG 14 6.197 -5.535 -6.816 102 1HG ARG 14 2HG ARG 14 7.902 -5.422 -8.583 103 2HG ARG 14 1HG ARG 14 7.336 -3.811 -8.208 104 1HD ARG 14 2HD ARG 14 9.355 -3.405 -6.821 105 2HD ARG 14 1HD ARG 14 9.911 -5.053 -7.133 106 HE ARG 14 HE ARG 14 9.381 -3.600 -9.584 107 1HH1 ARG 14 1HH1 ARG 14 11.665 -4.051 -7.014 108 2HH1 ARG 14 2HH1 ARG 14 13.019 -3.581 -7.985 109 1HH2 ARG 14 1HH2 ARG 14 11.078 -2.998 -10.827 110 2HH2 ARG 14 2HH2 ARG 14 12.684 -2.971 -10.177 111 H GLN 15 H GLN 15 4.694 -3.783 -5.107 112 HA GLN 15 HA GLN 15 4.197 -1.643 -6.928 113 1HB GLN 15 2HB GLN 15 2.455 -3.251 -6.031 114 2HB GLN 15 1HB GLN 15 2.623 -2.513 -4.457 115 1HG GLN 15 2HG GLN 15 0.646 -1.588 -5.621 116 2HG GLN 15 1HG GLN 15 1.837 -0.321 -5.369 117 1HE2 GLN 15 1HE2 GLN 15 1.790 -2.912 -7.843 118 2HE2 GLN 15 2HE2 GLN 15 1.758 -1.863 -9.183 119 H CYS 16 H CYS 16 4.771 -1.817 -3.483 120 HA CYS 16 HA CYS 16 4.624 1.059 -3.082 121 1HB CYS 16 2HB CYS 16 5.390 -1.134 -1.195 122 2HB CYS 16 1HB CYS 16 5.149 0.521 -0.784 123 H LYS 17 H LYS 17 7.254 -1.181 -3.598 124 HA LYS 17 HA LYS 17 9.370 0.125 -2.326 125 1HB LYS 17 2HB LYS 17 9.436 -1.265 -5.025 126 2HB LYS 17 1HB LYS 17 10.864 -0.812 -4.112 127 1HG LYS 17 2HG LYS 17 10.030 -2.182 -2.189 128 2HG LYS 17 1HG LYS 17 8.656 -2.675 -3.153 129 1HD LYS 17 2HD LYS 17 10.249 -3.655 -4.853 130 2HD LYS 17 1HD LYS 17 11.572 -3.244 -3.784 131 1HE LYS 17 2HE LYS 17 9.257 -5.092 -3.068 132 2HE LYS 17 1HE LYS 17 10.891 -5.605 -3.449 133 1HZ LYS 17 1HZ LYS 17 10.995 -5.540 -1.204 134 2HZ LYS 17 2HZ LYS 17 9.873 -4.274 -1.058 135 3HZ LYS 17 3HZ LYS 17 11.468 -3.943 -1.536 136 HA HYP 18 HA HYP 18 10.008 3.230 -5.930 137 1HB HYP 18 1HB HYP 18 9.233 2.385 -7.889 138 2HB HYP 18 2HB HYP 18 8.076 3.684 -7.718 139 1HD HYP 18 1HD1 HYP 18 8.253 0.000 -6.307 140 2HD HYP 18 2HD1 HYP 18 6.914 0.647 -5.344 141 HOD HYP 18 HD2 HYP 18 7.976 0.511 -8.417 142 HG HYP 18 HG HYP 18 6.426 2.284 -6.832 143 H HIS 19 H HIS 19 7.949 3.202 -3.484 144 HA HIS 19 HA HIS 19 6.742 5.877 -3.906 145 1HB HIS 19 2HB HIS 19 6.503 3.908 -1.587 146 2HB HIS 19 1HB HIS 19 5.686 5.458 -1.657 147 HD1 HIS 19 HD1 HIS 19 3.359 4.525 -1.909 148 HD2 HIS 19 HD2 HIS 19 5.800 3.045 -4.819 149 HE1 HIS 19 HE1 HIS 19 1.900 3.369 -3.522 150 H ARG 20 H ARG 20 7.163 7.628 -2.601 151 HA ARG 20 HA ARG 20 9.889 8.025 -1.815 152 1HB ARG 20 2HB ARG 20 7.421 9.666 -1.121 153 2HB ARG 20 1HB ARG 20 9.077 10.214 -0.938 154 1HG ARG 20 2HG ARG 20 9.434 9.961 -3.387 155 2HG ARG 20 1HG ARG 20 7.773 9.418 -3.578 156 1HD ARG 20 2HD ARG 20 6.951 11.585 -2.655 157 2HD ARG 20 1HD ARG 20 8.609 12.149 -2.487 158 HE ARG 20 HE ARG 20 7.080 11.957 -4.961 159 1HH1 ARG 20 1HH1 ARG 20 10.248 11.987 -3.552 160 2HH1 ARG 20 2HH1 ARG 20 11.011 12.541 -5.003 161 1HH2 ARG 20 1HH2 ARG 20 8.024 12.658 -6.806 162 2HH2 ARG 20 2HH2 ARG 20 9.732 12.926 -6.876 163 H CYS 21 H CYS 21 7.162 6.841 -0.111 164 HA CYS 21 HA CYS 21 8.331 7.304 2.560 165 1HB CYS 21 2HB CYS 21 5.875 5.720 1.785 166 2HB CYS 21 1HB CYS 21 6.298 6.229 3.392 167 H CY3 22 H CY3 22 8.295 4.888 0.169 168 HA CY3 22 HA CY3 22 9.851 3.053 1.871 169 1HB CY3 22 1HB CY3 22 8.357 1.143 1.070 170 2HB CY3 22 2HB CY3 22 7.258 2.339 0.430 171 1HN1 CY3 22 1H CY3 22 10.942 4.631 0.057 172 2HN1 CY3 22 2H CY3 22 11.309 3.820 -1.380 Start of MODEL 11 1 HN PCA 1 HN GLP 1 -6.279 5.630 -1.898 2 HA PCA 1 HA GLP 1 -6.281 6.013 0.636 3 1HB PCA 1 1HB GLP 1 -7.354 4.406 1.791 4 2HB PCA 1 2HB GLP 1 -6.029 3.310 1.540 5 1HG PCA 1 1HG GLP 1 -8.635 3.227 0.303 6 2HG PCA 1 2HG GLP 1 -7.283 2.110 0.043 7 H ARG 2 H ARG 2 -4.520 5.598 2.176 8 HA ARG 2 HA ARG 2 -1.955 5.198 0.736 9 1HB ARG 2 2HB ARG 2 -2.548 6.369 3.487 10 2HB ARG 2 1HB ARG 2 -0.946 6.223 2.807 11 1HG ARG 2 2HG ARG 2 -1.716 8.503 2.531 12 2HG ARG 2 1HG ARG 2 -1.584 7.756 0.957 13 1HD ARG 2 2HD ARG 2 -4.029 7.474 0.830 14 2HD ARG 2 1HD ARG 2 -4.223 8.088 2.468 15 HE ARG 2 HE ARG 2 -3.688 9.631 0.038 16 1HH1 ARG 2 1HH1 ARG 2 -3.482 9.550 3.500 17 2HH1 ARG 2 2HH1 ARG 2 -3.463 11.273 3.649 18 1HH2 ARG 2 1HH2 ARG 2 -3.659 11.820 0.211 19 2HH2 ARG 2 2HH2 ARG 2 -3.561 12.575 1.768 20 H LEU 3 H LEU 3 -2.006 2.918 0.639 21 HA LEU 3 HA LEU 3 -2.121 1.349 3.118 22 1HB LEU 3 2HB LEU 3 -1.396 0.532 0.256 23 2HB LEU 3 1HB LEU 3 -1.548 -0.579 1.595 24 HG LEU 3 HG LEU 3 -3.956 -0.031 1.806 25 1HD1 LEU 3 1HD1 LEU 3 -3.575 1.646 -0.710 26 2HD1 LEU 3 2HD1 LEU 3 -4.008 2.276 0.872 27 3HD1 LEU 3 3HD1 LEU 3 -5.115 1.231 0.023 28 1HD2 LEU 3 1HD2 LEU 3 -3.221 -1.928 0.403 29 2HD2 LEU 3 2HD2 LEU 3 -3.064 -0.864 -0.985 30 3HD2 LEU 3 3HD2 LEU 3 -4.647 -1.182 -0.295 31 H CYS 4 H CYS 4 0.209 1.452 0.543 32 HA CYS 4 HA CYS 4 2.558 0.566 1.644 33 1HB CYS 4 2HB CYS 4 2.565 2.954 -0.207 34 2HB CYS 4 1HB CYS 4 3.698 1.693 -0.031 35 H CYS 5 H CYS 5 1.584 3.938 1.486 36 HA CYS 5 HA CYS 5 3.759 4.841 3.181 37 1HB CYS 5 2HB CYS 5 2.674 6.198 1.345 38 2HB CYS 5 1HB CYS 5 1.279 6.392 2.377 39 H GLY 6 H GLY 6 0.264 4.494 3.662 40 1HA GLY 6 2HA GLY 6 0.078 5.599 6.256 41 2HA GLY 6 1HA GLY 6 -1.004 4.364 5.634 42 H PHE 7 H PHE 7 1.081 2.435 5.219 43 HA PHE 7 HA PHE 7 2.341 1.907 7.772 44 1HB PHE 7 2HB PHE 7 1.030 -0.217 8.209 45 2HB PHE 7 1HB PHE 7 0.079 1.244 8.369 46 HD1 PHE 7 HD1 PHE 7 0.782 -1.632 6.196 47 HD2 PHE 7 HD2 PHE 7 -1.757 1.711 6.833 48 HE1 PHE 7 HE1 PHE 7 -0.795 -2.520 4.531 49 HE2 PHE 7 HE2 PHE 7 -3.331 0.836 5.170 50 HZ PHE 7 HZ PHE 7 -2.855 -1.281 4.012 51 HA HYP 8 HA HYP 8 5.147 0.138 5.046 52 1HB HYP 8 1HB HYP 8 6.681 0.534 6.678 53 2HB HYP 8 2HB HYP 8 6.781 -1.210 6.704 54 1HD HYP 8 1HD1 HYP 8 4.439 1.466 8.283 55 2HD HYP 8 2HD1 HYP 8 3.490 0.048 8.778 56 HOD HYP 8 HD2 HYP 8 5.939 0.225 10.011 57 HG HYP 8 HG HYP 8 5.274 -1.403 8.506 58 H LYS 9 H LYS 9 2.874 -1.834 6.529 59 HA LYS 9 HA LYS 9 3.844 -4.434 5.839 60 1HB LYS 9 2HB LYS 9 0.905 -3.568 5.855 61 2HB LYS 9 1HB LYS 9 1.526 -5.188 5.988 62 1HG LYS 9 2HG LYS 9 2.645 -4.674 8.118 63 2HG LYS 9 1HG LYS 9 2.089 -3.010 8.032 64 1HD LYS 9 2HD LYS 9 -0.275 -3.791 8.065 65 2HD LYS 9 1HD LYS 9 0.274 -5.458 8.149 66 1HE LYS 9 2HE LYS 9 1.420 -4.972 10.308 67 2HE LYS 9 1HE LYS 9 0.865 -3.304 10.225 68 1HZ LYS 9 1HZ LYS 9 -0.899 -5.681 10.283 69 2HZ LYS 9 2HZ LYS 9 -1.397 -4.059 10.284 70 3HZ LYS 9 3HZ LYS 9 -0.548 -4.686 11.613 71 H SER 10 H SER 10 2.103 -1.912 3.940 72 HA SER 10 HA SER 10 1.863 -3.744 1.677 73 1HB SER 10 2HB SER 10 1.285 -0.797 2.115 74 2HB SER 10 1HB SER 10 0.955 -1.613 0.569 75 HG SER 10 HG SER 10 -0.738 -2.358 1.545 76 H CYS 11 H CYS 11 4.302 -1.612 2.918 77 HA CYS 11 HA CYS 11 5.628 -0.945 0.466 78 1HB CYS 11 2HB CYS 11 6.809 -1.291 3.216 79 2HB CYS 11 1HB CYS 11 7.685 -0.673 1.857 80 H ARG 12 H ARG 12 5.201 -3.959 1.789 81 HA ARG 12 HA ARG 12 7.789 -5.149 1.097 82 1HB ARG 12 2HB ARG 12 5.900 -5.889 2.838 83 2HB ARG 12 1HB ARG 12 5.172 -6.658 1.458 84 1HG ARG 12 2HG ARG 12 7.786 -7.317 2.819 85 2HG ARG 12 1HG ARG 12 6.382 -8.325 2.653 86 1HD ARG 12 2HD ARG 12 8.006 -9.271 1.181 87 2HD ARG 12 1HD ARG 12 6.868 -8.436 0.138 88 HE ARG 12 HE ARG 12 8.620 -7.019 -0.515 89 1HH1 ARG 12 1HH1 ARG 12 9.386 -8.456 2.548 90 2HH1 ARG 12 2HH1 ARG 12 10.971 -7.760 2.585 91 1HH2 ARG 12 1HH2 ARG 12 10.595 -6.144 -0.482 92 2HH2 ARG 12 2HH2 ARG 12 11.668 -6.435 0.847 93 H SER 13 H SER 13 4.762 -4.341 -0.378 94 HA SER 13 HA SER 13 4.879 -6.112 -2.654 95 1HB SER 13 2HB SER 13 2.729 -5.047 -1.937 96 2HB SER 13 1HB SER 13 3.389 -3.452 -2.335 97 HG SER 13 HG SER 13 3.390 -5.599 -4.168 98 H ARG 14 H ARG 14 5.658 -5.754 -4.664 99 HA ARG 14 HA ARG 14 7.924 -4.040 -4.972 100 1HB ARG 14 2HB ARG 14 7.572 -6.173 -6.266 101 2HB ARG 14 1HB ARG 14 6.234 -5.427 -7.111 102 1HG ARG 14 2HG ARG 14 8.241 -5.351 -8.521 103 2HG ARG 14 1HG ARG 14 7.789 -3.721 -8.080 104 1HD ARG 14 2HD ARG 14 9.553 -3.795 -6.228 105 2HD ARG 14 1HD ARG 14 9.989 -5.399 -6.790 106 HE ARG 14 HE ARG 14 11.001 -4.448 -8.694 107 1HH1 ARG 14 1HH1 ARG 14 9.194 -2.086 -6.902 108 2HH1 ARG 14 2HH1 ARG 14 9.867 -0.751 -7.773 109 1HH2 ARG 14 1HH2 ARG 14 11.850 -2.771 -9.811 110 2HH2 ARG 14 2HH2 ARG 14 11.387 -1.142 -9.446 111 H GLN 15 H GLN 15 4.554 -3.690 -5.597 112 HA GLN 15 HA GLN 15 4.633 -1.405 -7.342 113 1HB GLN 15 2HB GLN 15 2.639 -2.874 -7.074 114 2HB GLN 15 1HB GLN 15 2.475 -2.363 -5.404 115 1HG GLN 15 2HG GLN 15 2.088 -0.007 -6.169 116 2HG GLN 15 1HG GLN 15 2.260 -0.529 -7.842 117 1HE2 GLN 15 1HE2 GLN 15 0.337 -1.235 -4.889 118 2HE2 GLN 15 2HE2 GLN 15 -1.086 -1.633 -5.724 119 H CYS 16 H CYS 16 4.544 -1.884 -3.882 120 HA CYS 16 HA CYS 16 4.392 0.958 -3.253 121 1HB CYS 16 2HB CYS 16 4.932 -1.383 -1.489 122 2HB CYS 16 1HB CYS 16 4.727 0.240 -0.959 123 H LYS 17 H LYS 17 6.903 -1.324 -3.742 124 HA LYS 17 HA LYS 17 8.996 -0.537 -2.164 125 1HB LYS 17 2HB LYS 17 9.102 -2.391 -3.772 126 2HB LYS 17 1HB LYS 17 9.103 -1.279 -5.119 127 1HG LYS 17 2HG LYS 17 11.376 -2.075 -4.703 128 2HG LYS 17 1HG LYS 17 11.289 -0.356 -4.395 129 1HD LYS 17 2HD LYS 17 11.092 -0.819 -1.933 130 2HD LYS 17 1HD LYS 17 11.154 -2.542 -2.258 131 1HE LYS 17 2HE LYS 17 13.377 -1.678 -1.576 132 2HE LYS 17 1HE LYS 17 13.444 -2.242 -3.238 133 1HZ LYS 17 1HZ LYS 17 12.776 0.562 -2.752 134 2HZ LYS 17 2HZ LYS 17 13.609 -0.152 -4.048 135 3HZ LYS 17 3HZ LYS 17 14.389 0.068 -2.555 136 HA HYP 18 HA HYP 18 10.431 2.966 -4.966 137 1HB HYP 18 1HB HYP 18 10.084 2.485 -7.123 138 2HB HYP 18 2HB HYP 18 8.941 3.799 -7.077 139 1HD HYP 18 1HD1 HYP 18 7.707 0.139 -5.639 140 2HD HYP 18 2HD1 HYP 18 6.776 1.564 -5.178 141 HOD HYP 18 HD2 HYP 18 8.260 0.012 -7.467 142 HG HYP 18 HG HYP 18 7.169 2.400 -7.214 143 H HIS 19 H HIS 19 7.654 3.063 -3.249 144 HA HIS 19 HA HIS 19 6.815 5.786 -3.636 145 1HB HIS 19 2HB HIS 19 6.411 3.864 -1.300 146 2HB HIS 19 1HB HIS 19 5.647 5.442 -1.390 147 HD1 HIS 19 HD1 HIS 19 3.343 4.269 -1.561 148 HD2 HIS 19 HD2 HIS 19 5.756 3.358 -4.715 149 HE1 HIS 19 HE1 HIS 19 1.895 3.236 -3.270 150 H ARG 20 H ARG 20 7.078 7.542 -2.360 151 HA ARG 20 HA ARG 20 9.765 8.011 -1.414 152 1HB ARG 20 2HB ARG 20 7.255 9.712 -1.053 153 2HB ARG 20 1HB ARG 20 8.882 10.254 -0.727 154 1HG ARG 20 2HG ARG 20 8.169 11.151 -2.870 155 2HG ARG 20 1HG ARG 20 9.454 9.998 -3.141 156 1HD ARG 20 2HD ARG 20 7.850 8.304 -3.916 157 2HD ARG 20 1HD ARG 20 6.492 9.353 -3.491 158 HE ARG 20 HE ARG 20 8.284 10.697 -5.291 159 1HH1 ARG 20 1HH1 ARG 20 5.932 8.158 -5.128 160 2HH1 ARG 20 2HH1 ARG 20 5.465 8.323 -6.785 161 1HH2 ARG 20 1HH2 ARG 20 7.714 10.925 -7.399 162 2HH2 ARG 20 2HH2 ARG 20 6.493 9.913 -8.096 163 H CYS 21 H CYS 21 6.909 6.850 -0.008 164 HA CYS 21 HA CYS 21 7.634 7.488 2.782 165 1HB CYS 21 2HB CYS 21 5.434 5.722 1.714 166 2HB CYS 21 1HB CYS 21 5.577 6.341 3.334 167 H CY3 22 H CY3 22 8.008 4.992 0.467 168 HA CY3 22 HA CY3 22 8.967 3.037 2.522 169 1HB CY3 22 1HB CY3 22 8.611 1.336 0.796 170 2HB CY3 22 2HB CY3 22 8.171 2.551 -0.363 171 1HN1 CY3 22 1H CY3 22 10.020 5.395 0.474 172 2HN1 CY3 22 2H CY3 22 11.528 4.785 0.031 Start of MODEL 12 1 HN PCA 1 HN GLP 1 -5.838 7.559 1.076 2 HA PCA 1 HA GLP 1 -3.412 8.389 1.055 3 1HB PCA 1 1HB GLP 1 -2.830 8.882 3.189 4 2HB PCA 1 2HB GLP 1 -2.247 7.243 3.285 5 1HG PCA 1 1HG GLP 1 -4.255 8.214 4.909 6 2HG PCA 1 2HG GLP 1 -4.110 6.497 4.471 7 H ARG 2 H ARG 2 -1.397 7.112 0.825 8 HA ARG 2 HA ARG 2 -1.932 4.665 -0.610 9 1HB ARG 2 2HB ARG 2 0.728 5.826 0.309 10 2HB ARG 2 1HB ARG 2 0.546 4.512 -0.834 11 1HG ARG 2 2HG ARG 2 -0.696 6.043 -2.377 12 2HG ARG 2 1HG ARG 2 -0.466 7.362 -1.236 13 1HD ARG 2 2HD ARG 2 2.004 7.099 -1.420 14 2HD ARG 2 1HD ARG 2 1.766 5.752 -2.521 15 HE ARG 2 HE ARG 2 0.726 8.474 -3.187 16 1HH1 ARG 2 1HH1 ARG 2 2.676 5.688 -3.997 17 2HH1 ARG 2 2HH1 ARG 2 2.987 6.269 -5.593 18 1HH2 ARG 2 1HH2 ARG 2 1.138 9.185 -5.195 19 2HH2 ARG 2 2HH2 ARG 2 2.119 8.257 -6.280 20 H LEU 3 H LEU 3 -2.307 2.807 0.300 21 HA LEU 3 HA LEU 3 -2.226 1.997 2.915 22 1HB LEU 3 2HB LEU 3 -2.157 -0.342 2.042 23 2HB LEU 3 1HB LEU 3 -3.260 0.660 1.139 24 HG LEU 3 HG LEU 3 -0.469 -0.196 0.214 25 1HD1 LEU 3 1HD1 LEU 3 -1.736 -1.602 -1.402 26 2HD1 LEU 3 2HD1 LEU 3 -3.248 -1.060 -0.690 27 3HD1 LEU 3 3HD1 LEU 3 -2.136 -2.041 0.247 28 1HD2 LEU 3 1HD2 LEU 3 -1.053 1.982 -0.859 29 2HD2 LEU 3 2HD2 LEU 3 -2.588 1.300 -1.375 30 3HD2 LEU 3 3HD2 LEU 3 -1.074 0.675 -2.004 31 H CYS 4 H CYS 4 0.333 1.662 0.625 32 HA CYS 4 HA CYS 4 2.372 0.323 1.909 33 1HB CYS 4 2HB CYS 4 2.779 2.756 0.152 34 2HB CYS 4 1HB CYS 4 3.865 1.448 0.393 35 H CYS 5 H CYS 5 2.258 3.829 1.675 36 HA CYS 5 HA CYS 5 4.254 4.310 3.674 37 1HB CYS 5 2HB CYS 5 3.563 5.878 1.810 38 2HB CYS 5 1HB CYS 5 2.125 6.251 2.721 39 H GLY 6 H GLY 6 0.758 4.532 3.747 40 1HA GLY 6 2HA GLY 6 0.303 5.561 6.316 41 2HA GLY 6 1HA GLY 6 -0.797 4.462 5.481 42 H PHE 7 H PHE 7 0.967 2.296 5.282 43 HA PHE 7 HA PHE 7 1.885 1.569 7.933 44 1HB PHE 7 2HB PHE 7 0.239 -0.341 8.204 45 2HB PHE 7 1HB PHE 7 -0.474 1.249 8.338 46 HD1 PHE 7 HD1 PHE 7 -0.070 -1.651 6.122 47 HD2 PHE 7 HD2 PHE 7 -2.126 2.009 6.735 48 HE1 PHE 7 HE1 PHE 7 -1.662 -2.257 4.338 49 HE2 PHE 7 HE2 PHE 7 -3.716 1.420 4.962 50 HZ PHE 7 HZ PHE 7 -3.490 -0.713 3.763 51 HA HYP 8 HA HYP 8 4.695 -0.453 5.502 52 1HB HYP 8 1HB HYP 8 6.078 -0.278 7.288 53 2HB HYP 8 2HB HYP 8 5.988 -2.023 7.271 54 1HD HYP 8 1HD1 HYP 8 3.790 0.857 8.667 55 2HD HYP 8 2HD1 HYP 8 2.648 -0.454 9.024 56 HOD HYP 8 HD2 HYP 8 4.954 -0.579 10.514 57 HG HYP 8 HG HYP 8 4.284 -2.086 8.892 58 H LYS 9 H LYS 9 2.063 -2.157 6.535 59 HA LYS 9 HA LYS 9 2.741 -4.869 5.962 60 1HB LYS 9 2HB LYS 9 0.600 -3.956 7.106 61 2HB LYS 9 1HB LYS 9 0.051 -3.507 5.509 62 1HG LYS 9 2HG LYS 9 0.619 -6.356 6.312 63 2HG LYS 9 1HG LYS 9 -0.961 -5.608 6.333 64 1HD LYS 9 2HD LYS 9 -0.749 -5.216 3.829 65 2HD LYS 9 1HD LYS 9 0.759 -6.116 3.864 66 1HE LYS 9 2HE LYS 9 -1.055 -7.609 3.212 67 2HE LYS 9 1HE LYS 9 -0.356 -8.109 4.745 68 1HZ LYS 9 1HZ LYS 9 -2.895 -7.971 4.485 69 2HZ LYS 9 2HZ LYS 9 -2.669 -6.304 4.724 70 3HZ LYS 9 3HZ LYS 9 -2.170 -7.409 5.914 71 H SER 10 H SER 10 1.483 -2.157 3.886 72 HA SER 10 HA SER 10 1.725 -3.919 1.544 73 1HB SER 10 2HB SER 10 0.902 -1.011 1.871 74 2HB SER 10 1HB SER 10 0.829 -1.920 0.348 75 HG SER 10 HG SER 10 -0.592 -3.296 1.249 76 H CYS 11 H CYS 11 3.576 -1.454 3.104 77 HA CYS 11 HA CYS 11 5.245 -0.412 1.166 78 1HB CYS 11 2HB CYS 11 5.152 0.228 3.488 79 2HB CYS 11 1HB CYS 11 5.883 -1.275 3.953 80 H ARG 12 H ARG 12 5.392 -3.668 2.334 81 HA ARG 12 HA ARG 12 8.098 -4.197 1.385 82 1HB ARG 12 2HB ARG 12 7.118 -5.336 3.354 83 2HB ARG 12 1HB ARG 12 5.870 -6.030 2.350 84 1HG ARG 12 2HG ARG 12 7.649 -7.674 2.863 85 2HG ARG 12 1HG ARG 12 7.532 -7.407 1.143 86 1HD ARG 12 2HD ARG 12 9.905 -7.438 1.905 87 2HD ARG 12 1HD ARG 12 9.507 -5.848 1.271 88 HE ARG 12 HE ARG 12 8.987 -5.913 4.090 89 1HH1 ARG 12 1HH1 ARG 12 11.573 -5.917 1.785 90 2HH1 ARG 12 2HH1 ARG 12 12.690 -5.153 2.865 91 1HH2 ARG 12 1HH2 ARG 12 10.386 -4.942 5.476 92 2HH2 ARG 12 2HH2 ARG 12 12.010 -4.593 4.985 93 H SER 13 H SER 13 5.209 -3.878 -0.184 94 HA SER 13 HA SER 13 5.517 -5.947 -2.219 95 1HB SER 13 2HB SER 13 3.233 -5.147 -1.588 96 2HB SER 13 1HB SER 13 3.641 -3.521 -2.153 97 HG SER 13 HG SER 13 3.980 -4.332 -4.195 98 H ARG 14 H ARG 14 6.082 -5.668 -4.311 99 HA ARG 14 HA ARG 14 8.201 -3.898 -4.953 100 1HB ARG 14 2HB ARG 14 7.777 -6.060 -6.106 101 2HB ARG 14 1HB ARG 14 6.299 -5.414 -6.794 102 1HG ARG 14 2HG ARG 14 7.631 -3.683 -8.014 103 2HG ARG 14 1HG ARG 14 9.104 -4.339 -7.321 104 1HD ARG 14 2HD ARG 14 8.684 -6.509 -8.443 105 2HD ARG 14 1HD ARG 14 7.174 -5.901 -9.107 106 HE ARG 14 HE ARG 14 9.873 -5.258 -10.033 107 1HH1 ARG 14 1HH1 ARG 14 6.549 -4.262 -9.922 108 2HH1 ARG 14 2HH1 ARG 14 6.685 -3.277 -11.338 109 1HH2 ARG 14 1HH2 ARG 14 10.059 -4.011 -11.823 110 2HH2 ARG 14 2HH2 ARG 14 8.697 -3.130 -12.427 111 H GLN 15 H GLN 15 4.767 -3.718 -5.456 112 HA GLN 15 HA GLN 15 4.663 -1.431 -7.163 113 1HB GLN 15 2HB GLN 15 2.763 -2.995 -6.777 114 2HB GLN 15 1HB GLN 15 2.639 -2.452 -5.116 115 1HG GLN 15 2HG GLN 15 2.123 -0.127 -5.924 116 2HG GLN 15 1HG GLN 15 2.218 -0.698 -7.584 117 1HE2 GLN 15 1HE2 GLN 15 0.848 -3.245 -7.181 118 2HE2 GLN 15 2HE2 GLN 15 -0.773 -2.889 -6.826 119 H CYS 16 H CYS 16 4.924 -1.837 -3.720 120 HA CYS 16 HA CYS 16 4.520 0.979 -3.103 121 1HB CYS 16 2HB CYS 16 5.438 -1.278 -1.359 122 2HB CYS 16 1HB CYS 16 5.109 0.334 -0.837 123 H LYS 17 H LYS 17 7.293 -1.015 -3.747 124 HA LYS 17 HA LYS 17 9.278 0.372 -2.337 125 1HB LYS 17 2HB LYS 17 9.453 -0.991 -5.050 126 2HB LYS 17 1HB LYS 17 10.857 -0.440 -4.154 127 1HG LYS 17 2HG LYS 17 10.141 -1.853 -2.211 128 2HG LYS 17 1HG LYS 17 8.771 -2.417 -3.143 129 1HD LYS 17 2HD LYS 17 10.324 -3.393 -4.837 130 2HD LYS 17 1HD LYS 17 11.688 -2.818 -3.899 131 1HE LYS 17 2HE LYS 17 11.244 -5.207 -3.395 132 2HE LYS 17 1HE LYS 17 10.972 -4.221 -1.966 133 1HZ LYS 17 1HZ LYS 17 8.590 -4.217 -2.525 134 2HZ LYS 17 2HZ LYS 17 9.201 -5.767 -2.206 135 3HZ LYS 17 3HZ LYS 17 8.909 -5.284 -3.807 136 HA HYP 18 HA HYP 18 9.832 3.495 -6.018 137 1HB HYP 18 1HB HYP 18 8.872 2.852 -7.957 138 2HB HYP 18 2HB HYP 18 7.640 4.014 -7.527 139 1HD HYP 18 1HD1 HYP 18 8.429 0.342 -6.554 140 2HD HYP 18 2HD1 HYP 18 7.056 0.565 -5.460 141 HOD HYP 18 HD2 HYP 18 6.280 0.592 -8.010 142 HG HYP 18 HG HYP 18 6.247 2.398 -6.573 143 H HIS 19 H HIS 19 7.431 3.233 -3.656 144 HA HIS 19 HA HIS 19 6.418 5.942 -3.787 145 1HB HIS 19 2HB HIS 19 6.425 3.953 -1.463 146 2HB HIS 19 1HB HIS 19 5.562 5.480 -1.456 147 HD1 HIS 19 HD1 HIS 19 3.242 4.464 -1.505 148 HD2 HIS 19 HD2 HIS 19 5.471 3.098 -4.634 149 HE1 HIS 19 HE1 HIS 19 1.686 3.274 -3.003 150 H ARG 20 H ARG 20 6.919 7.676 -2.394 151 HA ARG 20 HA ARG 20 9.733 8.036 -1.912 152 1HB ARG 20 2HB ARG 20 7.388 9.699 -0.900 153 2HB ARG 20 1HB ARG 20 9.061 10.189 -0.825 154 1HG ARG 20 2HG ARG 20 8.046 11.323 -2.702 155 2HG ARG 20 1HG ARG 20 9.178 10.152 -3.327 156 1HD ARG 20 2HD ARG 20 7.034 10.204 -4.607 157 2HD ARG 20 1HD ARG 20 7.316 8.618 -3.928 158 HE ARG 20 HE ARG 20 5.690 10.587 -2.376 159 1HH1 ARG 20 1HH1 ARG 20 5.818 7.670 -4.256 160 2HH1 ARG 20 2HH1 ARG 20 4.249 7.155 -3.742 161 1HH2 ARG 20 1HH2 ARG 20 3.709 9.954 -1.745 162 2HH2 ARG 20 2HH2 ARG 20 3.036 8.466 -2.319 163 H CYS 21 H CYS 21 7.234 6.692 -0.045 164 HA CYS 21 HA CYS 21 8.602 7.090 2.548 165 1HB CYS 21 2HB CYS 21 6.126 5.470 1.953 166 2HB CYS 21 1HB CYS 21 6.667 6.024 3.510 167 H CY3 22 H CY3 22 8.435 4.761 0.047 168 HA CY3 22 HA CY3 22 9.991 2.837 1.697 169 1HB CY3 22 1HB CY3 22 8.530 0.996 0.705 170 2HB CY3 22 2HB CY3 22 7.499 2.248 0.054 171 1HN1 CY3 22 1H CY3 22 10.572 4.779 -0.547 172 2HN1 CY3 22 2H CY3 22 11.343 3.844 -1.727 Start of MODEL 13 1 HN PCA 1 HN GLP 1 -7.007 4.746 1.562 2 HA PCA 1 HA GLP 1 -5.083 5.212 -0.001 3 1HB PCA 1 1HB GLP 1 -5.735 7.212 -0.953 4 2HB PCA 1 2HB GLP 1 -4.510 7.875 0.094 5 1HG PCA 1 1HG GLP 1 -7.111 8.699 0.225 6 2HG PCA 1 2HG GLP 1 -6.087 8.638 1.675 7 H ARG 2 H ARG 2 -5.119 4.272 2.542 8 HA ARG 2 HA ARG 2 -2.709 5.483 3.842 9 1HB ARG 2 2HB ARG 2 -4.991 3.867 5.082 10 2HB ARG 2 1HB ARG 2 -3.636 4.543 5.971 11 1HG ARG 2 2HG ARG 2 -4.318 6.835 5.312 12 2HG ARG 2 1HG ARG 2 -5.644 6.190 4.364 13 1HD ARG 2 2HD ARG 2 -6.626 5.192 6.455 14 2HD ARG 2 1HD ARG 2 -5.312 5.906 7.381 15 HE ARG 2 HE ARG 2 -6.382 7.977 7.224 16 1HH1 ARG 2 1HH1 ARG 2 -7.614 5.815 4.806 17 2HH1 ARG 2 2HH1 ARG 2 -8.855 6.910 4.300 18 1HH2 ARG 2 1HH2 ARG 2 -7.948 9.374 6.597 19 2HH2 ARG 2 2HH2 ARG 2 -9.049 8.952 5.328 20 H LEU 3 H LEU 3 -2.535 3.783 1.709 21 HA LEU 3 HA LEU 3 -1.938 1.078 2.655 22 1HB LEU 3 2HB LEU 3 -1.462 2.406 -0.057 23 2HB LEU 3 1HB LEU 3 -1.146 0.719 0.269 24 HG LEU 3 HG LEU 3 -3.554 0.342 0.736 25 1HD1 LEU 3 1HD1 LEU 3 -4.289 2.630 1.391 26 2HD1 LEU 3 2HD1 LEU 3 -5.225 2.032 0.048 27 3HD1 LEU 3 3HD1 LEU 3 -3.946 3.201 -0.235 28 1HD2 LEU 3 1HD2 LEU 3 -2.608 -0.077 -1.505 29 2HD2 LEU 3 2HD2 LEU 3 -2.905 1.588 -1.970 30 3HD2 LEU 3 3HD2 LEU 3 -4.255 0.510 -1.653 31 H CYS 4 H CYS 4 0.391 1.742 0.482 32 HA CYS 4 HA CYS 4 2.692 1.278 1.791 33 1HB CYS 4 2HB CYS 4 2.697 3.568 -0.188 34 2HB CYS 4 1HB CYS 4 3.833 2.324 0.060 35 H CYS 5 H CYS 5 1.213 4.426 1.480 36 HA CYS 5 HA CYS 5 3.130 5.739 3.297 37 1HB CYS 5 2HB CYS 5 0.657 6.868 1.960 38 2HB CYS 5 1HB CYS 5 1.980 7.770 2.628 39 H GLY 6 H GLY 6 1.834 3.751 4.584 40 1HA GLY 6 2HA GLY 6 0.447 5.197 6.728 41 2HA GLY 6 1HA GLY 6 -0.531 3.984 5.899 42 H PHE 7 H PHE 7 1.458 2.093 5.395 43 HA PHE 7 HA PHE 7 2.825 1.416 7.861 44 1HB PHE 7 2HB PHE 7 1.468 -0.710 8.256 45 2HB PHE 7 1HB PHE 7 0.628 0.779 8.591 46 HD1 PHE 7 HD1 PHE 7 -1.217 -1.053 8.545 47 HD2 PHE 7 HD2 PHE 7 0.681 0.378 4.998 48 HE1 PHE 7 HE1 PHE 7 -3.120 -1.800 7.195 49 HE2 PHE 7 HE2 PHE 7 -1.196 -0.377 3.701 50 HZ PHE 7 HZ PHE 7 -3.096 -1.451 4.741 51 HA HYP 8 HA HYP 8 5.553 -0.745 5.346 52 1HB HYP 8 1HB HYP 8 6.919 -1.058 7.118 53 2HB HYP 8 2HB HYP 8 6.475 -2.738 6.948 54 1HD HYP 8 1HD1 HYP 8 4.830 0.394 8.559 55 2HD HYP 8 2HD1 HYP 8 3.487 -0.724 8.857 56 HOD HYP 8 HD2 HYP 8 6.686 -0.635 9.345 57 HG HYP 8 HG HYP 8 4.790 -2.606 8.574 58 H LYS 9 H LYS 9 2.725 -2.313 6.353 59 HA LYS 9 HA LYS 9 3.087 -4.917 5.252 60 1HB LYS 9 2HB LYS 9 1.138 -4.257 6.706 61 2HB LYS 9 1HB LYS 9 0.530 -3.265 5.392 62 1HG LYS 9 2HG LYS 9 0.362 -5.320 3.938 63 2HG LYS 9 1HG LYS 9 1.005 -6.292 5.242 64 1HD LYS 9 2HD LYS 9 -1.431 -6.535 5.140 65 2HD LYS 9 1HD LYS 9 -0.987 -5.731 6.633 66 1HE LYS 9 2HE LYS 9 -1.526 -3.538 5.620 67 2HE LYS 9 1HE LYS 9 -1.957 -4.319 4.106 68 1HZ LYS 9 1HZ LYS 9 -3.404 -5.633 6.011 69 2HZ LYS 9 2HZ LYS 9 -3.980 -4.452 4.935 70 3HZ LYS 9 3HZ LYS 9 -3.466 -4.005 6.492 71 H SER 10 H SER 10 1.909 -1.846 3.800 72 HA SER 10 HA SER 10 1.563 -3.094 1.195 73 1HB SER 10 2HB SER 10 1.547 -0.237 2.228 74 2HB SER 10 1HB SER 10 1.130 -0.644 0.546 75 HG SER 10 HG SER 10 -0.703 -0.698 1.819 76 H CYS 11 H CYS 11 4.077 -1.260 2.888 77 HA CYS 11 HA CYS 11 5.778 -0.809 0.620 78 1HB CYS 11 2HB CYS 11 6.521 -1.123 3.521 79 2HB CYS 11 1HB CYS 11 7.623 -0.614 2.280 80 H ARG 12 H ARG 12 4.936 -3.666 2.128 81 HA ARG 12 HA ARG 12 7.442 -5.111 1.752 82 1HB ARG 12 2HB ARG 12 5.683 -5.644 3.521 83 2HB ARG 12 1HB ARG 12 4.606 -6.132 2.237 84 1HG ARG 12 2HG ARG 12 5.630 -8.110 3.243 85 2HG ARG 12 1HG ARG 12 6.148 -7.968 1.581 86 1HD ARG 12 2HD ARG 12 8.052 -8.535 3.077 87 2HD ARG 12 1HD ARG 12 8.320 -6.949 2.366 88 HE ARG 12 HE ARG 12 6.926 -6.550 4.798 89 1HH1 ARG 12 1HH1 ARG 12 9.968 -7.778 3.687 90 2HH1 ARG 12 2HH1 ARG 12 10.805 -7.336 5.137 91 1HH2 ARG 12 1HH2 ARG 12 7.961 -5.980 6.640 92 2HH2 ARG 12 2HH2 ARG 12 9.652 -6.302 6.836 93 H SER 13 H SER 13 5.005 -3.994 -0.281 94 HA SER 13 HA SER 13 5.274 -6.134 -2.286 95 1HB SER 13 2HB SER 13 3.415 -3.724 -2.082 96 2HB SER 13 1HB SER 13 3.353 -4.976 -3.320 97 HG SER 13 HG SER 13 3.169 -5.351 -0.521 98 H ARG 14 H ARG 14 6.011 -5.730 -4.313 99 HA ARG 14 HA ARG 14 8.112 -3.819 -4.651 100 1HB ARG 14 2HB ARG 14 7.967 -5.989 -5.879 101 2HB ARG 14 1HB ARG 14 6.547 -5.411 -6.729 102 1HG ARG 14 2HG ARG 14 7.912 -3.589 -7.769 103 2HG ARG 14 1HG ARG 14 9.324 -4.145 -6.890 104 1HD ARG 14 2HD ARG 14 9.330 -5.031 -9.221 105 2HD ARG 14 1HD ARG 14 9.181 -6.345 -8.065 106 HE ARG 14 HE ARG 14 7.028 -6.776 -8.876 107 1HH1 ARG 14 1HH1 ARG 14 8.077 -3.628 -9.884 108 2HH1 ARG 14 2HH1 ARG 14 6.719 -3.389 -10.930 109 1HH2 ARG 14 1HH2 ARG 14 5.304 -6.492 -10.190 110 2HH2 ARG 14 2HH2 ARG 14 5.124 -5.033 -11.106 111 H GLN 15 H GLN 15 4.723 -3.745 -5.202 112 HA GLN 15 HA GLN 15 4.474 -1.608 -7.058 113 1HB GLN 15 2HB GLN 15 2.613 -3.128 -6.397 114 2HB GLN 15 1HB GLN 15 2.627 -2.454 -4.780 115 1HG GLN 15 2HG GLN 15 2.006 -0.207 -5.716 116 2HG GLN 15 1HG GLN 15 1.991 -0.899 -7.335 117 1HE2 GLN 15 1HE2 GLN 15 0.526 -1.407 -4.092 118 2HE2 GLN 15 2HE2 GLN 15 -0.974 -1.939 -4.681 119 H CYS 16 H CYS 16 4.591 -1.662 -3.537 120 HA CYS 16 HA CYS 16 4.492 1.235 -3.285 121 1HB CYS 16 2HB CYS 16 5.050 -0.860 -1.248 122 2HB CYS 16 1HB CYS 16 4.874 0.817 -0.915 123 H LYS 17 H LYS 17 6.999 -1.100 -3.548 124 HA LYS 17 HA LYS 17 9.113 -0.084 -2.115 125 1HB LYS 17 2HB LYS 17 9.173 -2.155 -3.449 126 2HB LYS 17 1HB LYS 17 9.177 -1.255 -4.933 127 1HG LYS 17 2HG LYS 17 11.451 -1.993 -4.422 128 2HG LYS 17 1HG LYS 17 11.375 -0.251 -4.379 129 1HD LYS 17 2HD LYS 17 12.693 -1.120 -2.478 130 2HD LYS 17 1HD LYS 17 11.273 -0.290 -1.889 131 1HE LYS 17 2HE LYS 17 11.638 -2.438 -0.683 132 2HE LYS 17 1HE LYS 17 10.123 -2.499 -1.561 133 1HZ LYS 17 1HZ LYS 17 11.574 -4.487 -1.777 134 2HZ LYS 17 2HZ LYS 17 12.674 -3.530 -2.650 135 3HZ LYS 17 3HZ LYS 17 11.107 -3.787 -3.252 136 HA HYP 18 HA HYP 18 10.538 2.948 -5.531 137 1HB HYP 18 1HB HYP 18 9.846 2.185 -7.569 138 2HB HYP 18 2HB HYP 18 8.958 3.692 -7.541 139 1HD HYP 18 1HD1 HYP 18 8.433 0.092 -6.229 140 2HD HYP 18 2HD1 HYP 18 7.065 0.802 -5.353 141 HOD HYP 18 HD2 HYP 18 7.557 1.943 -8.888 142 HG HYP 18 HG HYP 18 6.987 2.655 -6.726 143 H HIS 19 H HIS 19 7.754 3.242 -3.689 144 HA HIS 19 HA HIS 19 7.323 6.086 -4.145 145 1HB HIS 19 2HB HIS 19 6.241 4.222 -1.987 146 2HB HIS 19 1HB HIS 19 5.714 5.881 -2.224 147 HD1 HIS 19 HD1 HIS 19 3.732 6.015 -3.696 148 HD2 HIS 19 HD2 HIS 19 5.876 2.670 -4.607 149 HE1 HIS 19 HE1 HIS 19 2.470 4.843 -5.462 150 H ARG 20 H ARG 20 7.506 7.700 -2.618 151 HA ARG 20 HA ARG 20 10.059 7.761 -1.242 152 1HB ARG 20 2HB ARG 20 7.704 9.708 -1.043 153 2HB ARG 20 1HB ARG 20 9.314 10.014 -0.447 154 1HG ARG 20 2HG ARG 20 8.981 11.203 -2.557 155 2HG ARG 20 1HG ARG 20 10.214 9.979 -2.754 156 1HD ARG 20 2HD ARG 20 8.603 10.111 -4.676 157 2HD ARG 20 1HD ARG 20 8.645 8.513 -3.963 158 HE ARG 20 HE ARG 20 6.609 10.327 -2.843 159 1HH1 ARG 20 1HH1 ARG 20 7.351 7.926 -5.231 160 2HH1 ARG 20 2HH1 ARG 20 5.694 7.481 -5.457 161 1HH2 ARG 20 1HH2 ARG 20 4.507 9.776 -3.118 162 2HH2 ARG 20 2HH2 ARG 20 4.064 8.541 -4.248 163 H CYS 21 H CYS 21 6.813 7.049 -0.520 164 HA CYS 21 HA CYS 21 6.723 7.291 2.334 165 1HB CYS 21 2HB CYS 21 5.178 5.590 0.429 166 2HB CYS 21 1HB CYS 21 4.791 5.825 2.114 167 H CY3 22 H CY3 22 7.997 4.960 0.171 168 HA CY3 22 HA CY3 22 8.794 3.150 2.415 169 1HB CY3 22 1HB CY3 22 8.508 1.270 0.853 170 2HB CY3 22 2HB CY3 22 8.052 2.373 -0.407 171 1HN1 CY3 22 1H CY3 22 9.982 5.407 0.452 172 2HN1 CY3 22 2H CY3 22 11.479 4.740 0.022 Start of MODEL 14 1 HN PCA 1 HN GLP 1 -7.731 4.782 1.025 2 HA PCA 1 HA GLP 1 -7.754 4.114 3.499 3 1HB PCA 1 1HB GLP 1 -8.306 1.894 3.517 4 2HB PCA 1 2HB GLP 1 -6.588 1.623 3.634 5 1HG PCA 1 1HG GLP 1 -8.032 0.598 1.574 6 2HG PCA 1 2HG GLP 1 -6.364 1.163 1.325 7 H ARG 2 H ARG 2 -5.721 3.233 4.850 8 HA ARG 2 HA ARG 2 -3.512 5.011 4.143 9 1HB ARG 2 2HB ARG 2 -3.833 3.010 6.438 10 2HB ARG 2 1HB ARG 2 -2.515 4.146 6.299 11 1HG ARG 2 2HG ARG 2 -4.171 4.981 7.895 12 2HG ARG 2 1HG ARG 2 -4.079 6.049 6.518 13 1HD ARG 2 2HD ARG 2 -6.423 5.633 7.287 14 2HD ARG 2 1HD ARG 2 -6.206 5.138 5.621 15 HE ARG 2 HE ARG 2 -5.719 3.006 7.579 16 1HH1 ARG 2 1HH1 ARG 2 -8.092 4.662 5.664 17 2HH1 ARG 2 2HH1 ARG 2 -9.194 3.328 5.682 18 1HH2 ARG 2 1HH2 ARG 2 -7.101 1.314 7.611 19 2HH2 ARG 2 2HH2 ARG 2 -8.628 1.407 6.798 20 H LEU 3 H LEU 3 -2.762 4.129 2.231 21 HA LEU 3 HA LEU 3 -1.984 1.389 1.850 22 1HB LEU 3 2HB LEU 3 -1.191 3.904 0.335 23 2HB LEU 3 1HB LEU 3 -0.958 2.277 -0.267 24 HG LEU 3 HG LEU 3 -3.676 3.507 0.303 25 1HD1 LEU 3 1HD1 LEU 3 -3.869 3.449 -2.185 26 2HD1 LEU 3 2HD1 LEU 3 -2.231 2.826 -2.304 27 3HD1 LEU 3 3HD1 LEU 3 -2.511 4.448 -1.696 28 1HD2 LEU 3 1HD2 LEU 3 -2.900 0.822 -0.947 29 2HD2 LEU 3 2HD2 LEU 3 -4.537 1.438 -0.790 30 3HD2 LEU 3 3HD2 LEU 3 -3.626 1.005 0.640 31 H CYS 4 H CYS 4 0.425 1.696 0.546 32 HA CYS 4 HA CYS 4 2.379 0.704 2.042 33 1HB CYS 4 2HB CYS 4 2.969 2.920 0.073 34 2HB CYS 4 1HB CYS 4 3.970 1.589 0.498 35 H CYS 5 H CYS 5 2.219 4.181 1.560 36 HA CYS 5 HA CYS 5 4.335 4.864 3.340 37 1HB CYS 5 2HB CYS 5 3.188 6.389 1.633 38 2HB CYS 5 1HB CYS 5 1.901 6.603 2.796 39 H GLY 6 H GLY 6 0.964 4.345 3.837 40 1HA GLY 6 2HA GLY 6 0.804 5.228 6.577 41 2HA GLY 6 1HA GLY 6 -0.403 4.294 5.712 42 H PHE 7 H PHE 7 1.497 2.054 5.106 43 HA PHE 7 HA PHE 7 2.355 1.140 7.725 44 1HB PHE 7 2HB PHE 7 0.769 -0.807 7.860 45 2HB PHE 7 1HB PHE 7 0.004 0.751 8.027 46 HD1 PHE 7 HD1 PHE 7 0.640 0.340 4.510 47 HD2 PHE 7 HD2 PHE 7 -1.912 -1.004 7.656 48 HE1 PHE 7 HE1 PHE 7 -1.028 -0.309 2.884 49 HE2 PHE 7 HE2 PHE 7 -3.589 -1.651 5.994 50 HZ PHE 7 HZ PHE 7 -3.149 -1.302 3.593 51 HA HYP 8 HA HYP 8 5.138 -1.665 5.785 52 1HB HYP 8 1HB HYP 8 6.108 -2.061 7.763 53 2HB HYP 8 2HB HYP 8 5.281 -3.596 7.682 54 1HD HYP 8 1HD1 HYP 8 4.341 0.016 8.636 55 2HD HYP 8 2HD1 HYP 8 2.717 -0.651 8.892 56 HOD HYP 8 HD2 HYP 8 5.410 -2.822 10.217 57 HG HYP 8 HG HYP 8 3.466 -2.842 8.966 58 H LYS 9 H LYS 9 1.922 -2.394 6.436 59 HA LYS 9 HA LYS 9 1.697 -5.117 5.654 60 1HB LYS 9 2HB LYS 9 0.002 -3.621 6.851 61 2HB LYS 9 1HB LYS 9 -0.283 -2.814 5.336 62 1HG LYS 9 2HG LYS 9 -0.816 -5.765 5.568 63 2HG LYS 9 1HG LYS 9 -1.955 -4.632 6.223 64 1HD LYS 9 2HD LYS 9 -2.750 -5.388 4.089 65 2HD LYS 9 1HD LYS 9 -2.354 -3.699 3.965 66 1HE LYS 9 2HE LYS 9 -0.379 -4.187 2.700 67 2HE LYS 9 1HE LYS 9 -0.578 -5.928 2.912 68 1HZ LYS 9 1HZ LYS 9 -1.392 -4.647 0.809 69 2HZ LYS 9 2HZ LYS 9 -2.751 -4.321 1.773 70 3HZ LYS 9 3HZ LYS 9 -2.307 -5.929 1.447 71 H SER 10 H SER 10 1.423 -2.057 3.790 72 HA SER 10 HA SER 10 1.535 -3.650 1.281 73 1HB SER 10 2HB SER 10 0.958 -0.706 1.807 74 2HB SER 10 1HB SER 10 0.969 -1.440 0.193 75 HG SER 10 HG SER 10 -0.539 -2.971 1.018 76 H CYS 11 H CYS 11 3.238 -0.989 2.834 77 HA CYS 11 HA CYS 11 5.210 -0.216 1.167 78 1HB CYS 11 2HB CYS 11 4.852 0.537 3.432 79 2HB CYS 11 1HB CYS 11 5.513 -0.946 4.027 80 H ARG 12 H ARG 12 5.143 -3.388 2.530 81 HA ARG 12 HA ARG 12 7.919 -3.995 1.824 82 1HB ARG 12 2HB ARG 12 6.864 -4.819 3.922 83 2HB ARG 12 1HB ARG 12 5.655 -5.668 3.000 84 1HG ARG 12 2HG ARG 12 7.337 -7.205 3.903 85 2HG ARG 12 1HG ARG 12 7.355 -7.275 2.167 86 1HD ARG 12 2HD ARG 12 9.319 -5.691 3.893 87 2HD ARG 12 1HD ARG 12 9.664 -7.250 3.150 88 HE ARG 12 HE ARG 12 8.910 -5.683 1.011 89 1HH1 ARG 12 1HH1 ARG 12 11.237 -5.374 3.560 90 2HH1 ARG 12 2HH1 ARG 12 12.323 -4.428 2.599 91 1HH2 ARG 12 1HH2 ARG 12 10.259 -4.494 -0.216 92 2HH2 ARG 12 2HH2 ARG 12 11.762 -3.922 0.427 93 H SER 13 H SER 13 5.626 -3.440 -0.162 94 HA SER 13 HA SER 13 5.906 -5.905 -1.847 95 1HB SER 13 2HB SER 13 3.839 -5.172 -3.017 96 2HB SER 13 1HB SER 13 3.536 -5.238 -1.276 97 HG SER 13 HG SER 13 3.090 -3.211 -1.450 98 H ARG 14 H ARG 14 6.166 -5.687 -4.049 99 HA ARG 14 HA ARG 14 8.248 -3.998 -4.944 100 1HB ARG 14 2HB ARG 14 7.504 -6.210 -5.930 101 2HB ARG 14 1HB ARG 14 6.102 -5.418 -6.590 102 1HG ARG 14 2HG ARG 14 8.994 -4.880 -7.364 103 2HG ARG 14 1HG ARG 14 7.830 -5.768 -8.314 104 1HD ARG 14 2HD ARG 14 7.820 -2.766 -7.752 105 2HD ARG 14 1HD ARG 14 8.021 -3.570 -9.280 106 HE ARG 14 HE ARG 14 5.484 -3.093 -7.946 107 1HH1 ARG 14 1HH1 ARG 14 7.184 -5.083 -10.219 108 2HH1 ARG 14 2HH1 ARG 14 5.740 -5.555 -11.047 109 1HH2 ARG 14 1HH2 ARG 14 3.658 -3.675 -8.970 110 2HH2 ARG 14 2HH2 ARG 14 3.711 -4.748 -10.330 111 H GLN 15 H GLN 15 4.770 -3.859 -5.421 112 HA GLN 15 HA GLN 15 4.512 -1.561 -7.003 113 1HB GLN 15 2HB GLN 15 2.671 -3.129 -6.463 114 2HB GLN 15 1HB GLN 15 2.682 -2.594 -4.794 115 1HG GLN 15 2HG GLN 15 2.031 -0.287 -5.535 116 2HG GLN 15 1HG GLN 15 2.032 -0.831 -7.209 117 1HE2 GLN 15 1HE2 GLN 15 0.552 -1.628 -4.029 118 2HE2 GLN 15 2HE2 GLN 15 -0.936 -2.131 -4.674 119 H CYS 16 H CYS 16 4.968 -1.863 -3.558 120 HA CYS 16 HA CYS 16 4.614 0.983 -3.045 121 1HB CYS 16 2HB CYS 16 5.640 -1.176 -1.237 122 2HB CYS 16 1HB CYS 16 5.317 0.463 -0.789 123 H LYS 17 H LYS 17 7.354 -1.005 -3.823 124 HA LYS 17 HA LYS 17 9.445 0.349 -2.555 125 1HB LYS 17 2HB LYS 17 9.460 -0.839 -5.355 126 2HB LYS 17 1HB LYS 17 10.888 -0.336 -4.473 127 1HG LYS 17 2HG LYS 17 10.297 -1.931 -2.635 128 2HG LYS 17 1HG LYS 17 8.881 -2.426 -3.531 129 1HD LYS 17 2HD LYS 17 10.650 -4.070 -3.876 130 2HD LYS 17 1HD LYS 17 10.339 -3.241 -5.388 131 1HE LYS 17 2HE LYS 17 12.327 -1.786 -5.015 132 2HE LYS 17 1HE LYS 17 12.626 -2.586 -3.476 133 1HZ LYS 17 1HZ LYS 17 13.975 -3.749 -4.846 134 2HZ LYS 17 2HZ LYS 17 12.962 -3.584 -6.200 135 3HZ LYS 17 3HZ LYS 17 12.572 -4.696 -4.977 136 HA HYP 18 HA HYP 18 9.762 3.558 -6.152 137 1HB HYP 18 1HB HYP 18 8.784 2.869 -8.070 138 2HB HYP 18 2HB HYP 18 7.580 4.065 -7.658 139 1HD HYP 18 1HD1 HYP 18 8.250 0.366 -6.611 140 2HD HYP 18 2HD1 HYP 18 6.928 0.704 -5.485 141 HOD HYP 18 HD2 HYP 18 7.550 0.915 -8.576 142 HG HYP 18 HG HYP 18 6.149 2.493 -6.681 143 H HIS 19 H HIS 19 7.492 3.297 -3.699 144 HA HIS 19 HA HIS 19 6.427 6.013 -3.837 145 1HB HIS 19 2HB HIS 19 6.449 3.995 -1.542 146 2HB HIS 19 1HB HIS 19 5.580 5.519 -1.518 147 HD1 HIS 19 HD1 HIS 19 3.238 4.649 -1.665 148 HD2 HIS 19 HD2 HIS 19 5.523 2.989 -4.608 149 HE1 HIS 19 HE1 HIS 19 1.691 3.414 -3.134 150 H ARG 20 H ARG 20 7.056 7.768 -2.617 151 HA ARG 20 HA ARG 20 9.865 7.982 -2.000 152 1HB ARG 20 2HB ARG 20 7.560 9.851 -1.309 153 2HB ARG 20 1HB ARG 20 9.262 10.268 -1.200 154 1HG ARG 20 2HG ARG 20 9.507 9.829 -3.662 155 2HG ARG 20 1HG ARG 20 7.796 9.454 -3.758 156 1HD ARG 20 2HD ARG 20 8.202 11.797 -4.451 157 2HD ARG 20 1HD ARG 20 7.251 11.768 -2.966 158 HE ARG 20 HE ARG 20 9.990 11.865 -2.234 159 1HH1 ARG 20 1HH1 ARG 20 7.596 13.802 -3.822 160 2HH1 ARG 20 2HH1 ARG 20 8.331 15.298 -3.350 161 1HH2 ARG 20 1HH2 ARG 20 10.935 13.741 -1.623 162 2HH2 ARG 20 2HH2 ARG 20 10.250 15.265 -2.086 163 H CYS 21 H CYS 21 7.206 6.896 -0.223 164 HA CYS 21 HA CYS 21 8.383 7.423 2.442 165 1HB CYS 21 2HB CYS 21 5.921 5.836 1.712 166 2HB CYS 21 1HB CYS 21 6.358 6.386 3.300 167 H CY3 22 H CY3 22 8.263 4.984 0.060 168 HA CY3 22 HA CY3 22 9.766 3.100 1.779 169 1HB CY3 22 1HB CY3 22 8.240 1.250 0.848 170 2HB CY3 22 2HB CY3 22 7.219 2.512 0.221 171 1HN1 CY3 22 1H CY3 22 10.731 4.842 -0.203 172 2HN1 CY3 22 2H CY3 22 11.262 3.928 -1.525 Start of MODEL 15 1 HN PCA 1 HN GLP 1 -5.414 8.654 1.446 2 HA PCA 1 HA GLP 1 -5.373 6.135 0.810 3 1HB PCA 1 1HB GLP 1 -4.965 5.921 -1.406 4 2HB PCA 1 2HB GLP 1 -3.268 6.035 -1.038 5 1HG PCA 1 1HG GLP 1 -4.570 7.873 -2.620 6 2HG PCA 1 2HG GLP 1 -3.138 8.282 -1.651 7 H ARG 2 H ARG 2 -4.474 5.354 2.556 8 HA ARG 2 HA ARG 2 -1.621 5.980 3.206 9 1HB ARG 2 2HB ARG 2 -2.230 5.658 5.630 10 2HB ARG 2 1HB ARG 2 -3.056 7.004 4.903 11 1HG ARG 2 2HG ARG 2 -4.399 4.282 5.131 12 2HG ARG 2 1HG ARG 2 -4.397 5.403 6.467 13 1HD ARG 2 2HD ARG 2 -5.589 6.041 3.708 14 2HD ARG 2 1HD ARG 2 -6.479 5.547 5.126 15 HE ARG 2 HE ARG 2 -5.851 7.594 6.244 16 1HH1 ARG 2 1HH1 ARG 2 -4.905 7.477 2.902 17 2HH1 ARG 2 2HH1 ARG 2 -4.701 9.190 2.803 18 1HH2 ARG 2 1HH2 ARG 2 -5.599 9.744 6.118 19 2HH2 ARG 2 2HH2 ARG 2 -5.100 10.488 4.636 20 H LEU 3 H LEU 3 -2.011 3.984 1.510 21 HA LEU 3 HA LEU 3 -2.104 1.413 2.976 22 1HB LEU 3 2HB LEU 3 -3.272 1.770 0.748 23 2HB LEU 3 1HB LEU 3 -1.727 2.082 0.004 24 HG LEU 3 HG LEU 3 -1.012 -0.289 0.542 25 1HD1 LEU 3 1HD1 LEU 3 -2.450 -0.646 2.527 26 2HD1 LEU 3 2HD1 LEU 3 -2.718 -1.899 1.336 27 3HD1 LEU 3 3HD1 LEU 3 -3.883 -0.600 1.514 28 1HD2 LEU 3 1HD2 LEU 3 -3.633 -0.065 -0.987 29 2HD2 LEU 3 2HD2 LEU 3 -2.482 -1.385 -1.111 30 3HD2 LEU 3 3HD2 LEU 3 -2.032 0.227 -1.645 31 H CYS 4 H CYS 4 0.015 1.272 0.399 32 HA CYS 4 HA CYS 4 2.300 0.317 1.407 33 1HB CYS 4 2HB CYS 4 2.278 2.512 -0.613 34 2HB CYS 4 1HB CYS 4 3.530 1.384 -0.346 35 H CYS 5 H CYS 5 1.889 3.777 1.022 36 HA CYS 5 HA CYS 5 4.301 4.330 2.553 37 1HB CYS 5 2HB CYS 5 3.376 5.594 0.525 38 2HB CYS 5 1HB CYS 5 2.202 6.288 1.603 39 H GLY 6 H GLY 6 0.835 4.588 3.091 40 1HA GLY 6 2HA GLY 6 0.832 6.027 5.526 41 2HA GLY 6 1HA GLY 6 -0.388 4.852 5.063 42 H PHE 7 H PHE 7 1.452 2.659 4.874 43 HA PHE 7 HA PHE 7 2.685 2.305 7.457 44 1HB PHE 7 2HB PHE 7 1.162 0.388 8.145 45 2HB PHE 7 1HB PHE 7 0.435 1.971 8.214 46 HD1 PHE 7 HD1 PHE 7 -1.690 2.222 7.340 47 HD2 PHE 7 HD2 PHE 7 0.734 -0.914 5.783 48 HE1 PHE 7 HE1 PHE 7 -3.570 1.437 5.984 49 HE2 PHE 7 HE2 PHE 7 -1.148 -1.690 4.426 50 HZ PHE 7 HZ PHE 7 -3.310 -0.518 4.528 51 HA HYP 8 HA HYP 8 5.271 -0.192 5.193 52 1HB HYP 8 1HB HYP 8 6.748 0.094 6.900 53 2HB HYP 8 2HB HYP 8 6.533 -1.630 7.085 54 1HD HYP 8 1HD1 HYP 8 4.583 1.541 8.243 55 2HD HYP 8 2HD1 HYP 8 3.389 0.339 8.775 56 HOD HYP 8 HD2 HYP 8 6.005 -0.290 10.235 57 HG HYP 8 HG HYP 8 4.917 -1.387 8.772 58 H LYS 9 H LYS 9 2.595 -1.583 6.648 59 HA LYS 9 HA LYS 9 3.108 -4.367 6.294 60 1HB LYS 9 2HB LYS 9 1.123 -3.479 7.568 61 2HB LYS 9 1HB LYS 9 0.452 -2.888 6.059 62 1HG LYS 9 2HG LYS 9 0.333 -5.199 5.161 63 2HG LYS 9 1HG LYS 9 1.051 -5.817 6.632 64 1HD LYS 9 2HD LYS 9 -1.400 -6.124 6.646 65 2HD LYS 9 1HD LYS 9 -0.911 -5.048 7.934 66 1HE LYS 9 2HE LYS 9 -2.933 -4.213 6.729 67 2HE LYS 9 1HE LYS 9 -1.610 -3.077 6.570 68 1HZ LYS 9 1HZ LYS 9 -1.159 -3.864 4.397 69 2HZ LYS 9 2HZ LYS 9 -2.830 -3.574 4.488 70 3HZ LYS 9 3HZ LYS 9 -2.239 -5.164 4.566 71 H SER 10 H SER 10 1.913 -1.816 4.030 72 HA SER 10 HA SER 10 1.686 -3.868 1.920 73 1HB SER 10 2HB SER 10 1.058 -0.908 2.102 74 2HB SER 10 1HB SER 10 0.860 -1.826 0.588 75 HG SER 10 HG SER 10 -0.105 -2.653 3.119 76 H CYS 11 H CYS 11 4.115 -1.675 3.063 77 HA CYS 11 HA CYS 11 5.540 -1.106 0.693 78 1HB CYS 11 2HB CYS 11 6.452 -1.456 3.528 79 2HB CYS 11 1HB CYS 11 7.579 -1.047 2.269 80 H ARG 12 H ARG 12 5.060 -4.215 1.842 81 HA ARG 12 HA ARG 12 7.671 -5.326 1.122 82 1HB ARG 12 2HB ARG 12 6.211 -6.377 2.859 83 2HB ARG 12 1HB ARG 12 4.982 -6.672 1.647 84 1HG ARG 12 2HG ARG 12 6.534 -8.180 0.409 85 2HG ARG 12 1HG ARG 12 7.797 -7.835 1.576 86 1HD ARG 12 2HD ARG 12 6.416 -8.886 3.366 87 2HD ARG 12 1HD ARG 12 5.110 -9.140 2.211 88 HE ARG 12 HE ARG 12 6.262 -10.989 1.383 89 1HH1 ARG 12 1HH1 ARG 12 8.455 -8.940 3.118 90 2HH1 ARG 12 2HH1 ARG 12 9.775 -10.052 2.979 91 1HH2 ARG 12 1HH2 ARG 12 7.909 -12.399 1.193 92 2HH2 ARG 12 2HH2 ARG 12 9.462 -12.040 1.871 93 H SER 13 H SER 13 4.879 -4.364 -0.522 94 HA SER 13 HA SER 13 5.070 -6.175 -2.791 95 1HB SER 13 2HB SER 13 2.886 -5.213 -2.123 96 2HB SER 13 1HB SER 13 3.492 -3.581 -2.435 97 HG SER 13 HG SER 13 3.379 -5.717 -4.297 98 H ARG 14 H ARG 14 6.005 -5.844 -4.693 99 HA ARG 14 HA ARG 14 8.244 -4.141 -5.035 100 1HB ARG 14 2HB ARG 14 7.818 -6.232 -6.326 101 2HB ARG 14 1HB ARG 14 6.473 -5.461 -7.140 102 1HG ARG 14 2HG ARG 14 8.063 -3.777 -8.125 103 2HG ARG 14 1HG ARG 14 9.394 -4.571 -7.301 104 1HD ARG 14 2HD ARG 14 9.255 -5.347 -9.655 105 2HD ARG 14 1HD ARG 14 8.888 -6.683 -8.568 106 HE ARG 14 HE ARG 14 6.432 -5.434 -9.178 107 1HH1 ARG 14 1HH1 ARG 14 8.978 -7.137 -10.798 108 2HH1 ARG 14 2HH1 ARG 14 7.931 -7.764 -12.026 109 1HH2 ARG 14 1HH2 ARG 14 5.088 -6.217 -10.717 110 2HH2 ARG 14 2HH2 ARG 14 5.693 -7.237 -11.980 111 H GLN 15 H GLN 15 4.897 -3.794 -5.873 112 HA GLN 15 HA GLN 15 5.064 -1.383 -7.411 113 1HB GLN 15 2HB GLN 15 3.153 -2.960 -7.496 114 2HB GLN 15 1HB GLN 15 2.762 -2.595 -5.828 115 1HG GLN 15 2HG GLN 15 2.291 -0.222 -6.448 116 2HG GLN 15 1HG GLN 15 2.717 -0.576 -8.119 117 1HE2 GLN 15 1HE2 GLN 15 0.613 -2.037 -5.573 118 2HE2 GLN 15 2HE2 GLN 15 -0.716 -2.283 -6.602 119 H CYS 16 H CYS 16 4.841 -2.042 -3.991 120 HA CYS 16 HA CYS 16 4.228 0.701 -3.244 121 1HB CYS 16 2HB CYS 16 5.057 -1.644 -1.586 122 2HB CYS 16 1HB CYS 16 4.709 -0.094 -0.940 123 H LYS 17 H LYS 17 7.195 -1.118 -3.558 124 HA LYS 17 HA LYS 17 8.899 0.337 -1.871 125 1HB LYS 17 2HB LYS 17 9.541 -0.861 -4.604 126 2HB LYS 17 1HB LYS 17 10.736 -0.366 -3.416 127 1HG LYS 17 2HG LYS 17 9.777 -1.946 -1.763 128 2HG LYS 17 1HG LYS 17 8.549 -2.414 -2.917 129 1HD LYS 17 2HD LYS 17 10.327 -3.267 -4.459 130 2HD LYS 17 1HD LYS 17 11.546 -2.792 -3.291 131 1HE LYS 17 2HE LYS 17 11.002 -5.218 -3.096 132 2HE LYS 17 1HE LYS 17 10.588 -4.361 -1.617 133 1HZ LYS 17 1HZ LYS 17 8.594 -5.242 -1.851 134 2HZ LYS 17 2HZ LYS 17 8.909 -5.772 -3.434 135 3HZ LYS 17 3HZ LYS 17 8.345 -4.197 -3.161 136 HA HYP 18 HA HYP 18 9.674 3.665 -5.306 137 1HB HYP 18 1HB HYP 18 9.121 2.969 -7.382 138 2HB HYP 18 2HB HYP 18 7.755 4.035 -7.173 139 1HD HYP 18 1HD1 HYP 18 8.606 0.394 -6.139 140 2HD HYP 18 2HD1 HYP 18 7.076 0.518 -5.260 141 HOD HYP 18 HD2 HYP 18 6.861 0.483 -7.894 142 HG HYP 18 HG HYP 18 6.333 2.311 -6.479 143 H HIS 19 H HIS 19 7.534 3.302 -2.962 144 HA HIS 19 HA HIS 19 6.071 5.858 -3.355 145 1HB HIS 19 2HB HIS 19 5.890 3.720 -1.194 146 2HB HIS 19 1HB HIS 19 4.941 5.195 -1.190 147 HD1 HIS 19 HD1 HIS 19 2.719 4.212 -1.747 148 HD2 HIS 19 HD2 HIS 19 5.484 2.985 -4.484 149 HE1 HIS 19 HE1 HIS 19 1.471 3.065 -3.538 150 H ARG 20 H ARG 20 6.210 7.546 -1.942 151 HA ARG 20 HA ARG 20 8.704 8.455 -1.176 152 1HB ARG 20 2HB ARG 20 5.998 9.205 -0.012 153 2HB ARG 20 1HB ARG 20 7.443 10.166 0.190 154 1HG ARG 20 2HG ARG 20 6.160 9.483 -2.500 155 2HG ARG 20 1HG ARG 20 5.981 11.004 -1.662 156 1HD ARG 20 2HD ARG 20 8.634 9.896 -2.721 157 2HD ARG 20 1HD ARG 20 7.691 11.189 -3.425 158 HE ARG 20 HE ARG 20 8.114 12.566 -1.457 159 1HH1 ARG 20 1HH1 ARG 20 10.026 9.653 -1.659 160 2HH1 ARG 20 2HH1 ARG 20 11.213 10.260 -0.559 161 1HH2 ARG 20 1HH2 ARG 20 9.616 13.311 -0.090 162 2HH2 ARG 20 2HH2 ARG 20 10.988 12.340 0.332 163 H CYS 21 H CYS 21 6.659 6.460 0.831 164 HA CYS 21 HA CYS 21 8.271 7.010 3.237 165 1HB CYS 21 2HB CYS 21 6.121 4.976 2.786 166 2HB CYS 21 1HB CYS 21 6.803 5.385 4.325 167 H CY3 22 H CY3 22 8.230 4.615 0.743 168 HA CY3 22 HA CY3 22 10.414 3.137 2.128 169 1HB CY3 22 1HB CY3 22 9.348 1.015 1.164 170 2HB CY3 22 2HB CY3 22 7.961 1.984 0.788 171 1HN1 CY3 22 1H CY3 22 10.257 5.136 -0.124 172 2HN1 CY3 22 2H CY3 22 11.042 4.384 -1.421 Start of MODEL 16 1 HN PCA 1 HN GLP 1 -7.380 6.427 2.105 2 HA PCA 1 HA GLP 1 -5.895 7.790 3.849 3 1HB PCA 1 1HB GLP 1 -5.517 6.765 5.895 4 2HB PCA 1 2HB GLP 1 -5.470 5.157 5.216 5 1HG PCA 1 1HG GLP 1 -7.872 6.814 5.954 6 2HG PCA 1 2HG GLP 1 -7.642 5.057 6.089 7 H ARG 2 H ARG 2 -3.515 6.705 4.520 8 HA ARG 2 HA ARG 2 -2.341 6.144 1.883 9 1HB ARG 2 2HB ARG 2 -1.013 6.473 4.613 10 2HB ARG 2 1HB ARG 2 -0.176 6.443 3.073 11 1HG ARG 2 2HG ARG 2 -2.222 8.523 3.966 12 2HG ARG 2 1HG ARG 2 -0.493 8.760 3.881 13 1HD ARG 2 2HD ARG 2 -0.521 8.464 1.428 14 2HD ARG 2 1HD ARG 2 -2.251 8.155 1.448 15 HE ARG 2 HE ARG 2 -0.968 10.749 1.695 16 1HH1 ARG 2 1HH1 ARG 2 -3.778 8.855 2.453 17 2HH1 ARG 2 2HH1 ARG 2 -4.813 10.237 2.570 18 1HH2 ARG 2 1HH2 ARG 2 -2.264 12.506 1.845 19 2HH2 ARG 2 2HH2 ARG 2 -3.945 12.336 2.224 20 H LEU 3 H LEU 3 -1.803 4.300 1.154 21 HA LEU 3 HA LEU 3 -2.237 1.818 2.630 22 1HB LEU 3 2HB LEU 3 -2.879 2.184 0.221 23 2HB LEU 3 1HB LEU 3 -1.206 2.433 -0.198 24 HG LEU 3 HG LEU 3 -0.716 0.053 0.454 25 1HD1 LEU 3 1HD1 LEU 3 -2.620 -1.493 0.834 26 2HD1 LEU 3 2HD1 LEU 3 -3.740 -0.141 0.783 27 3HD1 LEU 3 3HD1 LEU 3 -2.561 -0.264 2.080 28 1HD2 LEU 3 1HD2 LEU 3 -2.940 0.397 -1.594 29 2HD2 LEU 3 2HD2 LEU 3 -1.840 -0.969 -1.502 30 3HD2 LEU 3 3HD2 LEU 3 -1.225 0.627 -1.896 31 H CYS 4 H CYS 4 0.394 1.656 0.540 32 HA CYS 4 HA CYS 4 2.354 0.481 1.921 33 1HB CYS 4 2HB CYS 4 2.942 2.822 0.116 34 2HB CYS 4 1HB CYS 4 3.937 1.452 0.421 35 H CYS 5 H CYS 5 2.196 3.980 1.720 36 HA CYS 5 HA CYS 5 4.315 4.441 3.614 37 1HB CYS 5 2HB CYS 5 3.560 6.012 1.788 38 2HB CYS 5 1HB CYS 5 2.166 6.397 2.762 39 H GLY 6 H GLY 6 0.792 4.611 3.893 40 1HA GLY 6 2HA GLY 6 0.638 5.639 6.533 41 2HA GLY 6 1HA GLY 6 -0.601 4.650 5.779 42 H PHE 7 H PHE 7 1.064 2.362 5.373 43 HA PHE 7 HA PHE 7 2.065 1.535 7.961 44 1HB PHE 7 2HB PHE 7 0.345 -0.308 8.251 45 2HB PHE 7 1HB PHE 7 -0.288 1.311 8.454 46 HD1 PHE 7 HD1 PHE 7 -1.802 2.289 6.770 47 HD2 PHE 7 HD2 PHE 7 -0.247 -1.636 6.299 48 HE1 PHE 7 HE1 PHE 7 -3.479 1.838 5.039 49 HE2 PHE 7 HE2 PHE 7 -1.929 -2.097 4.554 50 HZ PHE 7 HZ PHE 7 -3.548 -0.352 3.932 51 HA HYP 8 HA HYP 8 4.694 -0.500 5.393 52 1HB HYP 8 1HB HYP 8 6.128 -0.404 7.156 53 2HB HYP 8 2HB HYP 8 6.018 -2.146 7.060 54 1HD HYP 8 1HD1 HYP 8 3.922 0.702 8.642 55 2HD HYP 8 2HD1 HYP 8 2.751 -0.591 8.972 56 HOD HYP 8 HD2 HYP 8 5.948 -0.012 9.366 57 HG HYP 8 HG HYP 8 4.339 -2.261 8.713 58 H LYS 9 H LYS 9 2.074 -2.195 6.496 59 HA LYS 9 HA LYS 9 2.645 -4.898 5.831 60 1HB LYS 9 2HB LYS 9 0.557 -3.964 7.026 61 2HB LYS 9 1HB LYS 9 0.006 -3.410 5.462 62 1HG LYS 9 2HG LYS 9 0.456 -6.324 6.113 63 2HG LYS 9 1HG LYS 9 -1.092 -5.517 6.204 64 1HD LYS 9 2HD LYS 9 -0.903 -4.987 3.732 65 2HD LYS 9 1HD LYS 9 0.565 -5.950 3.683 66 1HE LYS 9 2HE LYS 9 -0.613 -7.940 4.458 67 2HE LYS 9 1HE LYS 9 -2.121 -7.037 4.522 68 1HZ LYS 9 1HZ LYS 9 -1.718 -8.359 2.462 69 2HZ LYS 9 2HZ LYS 9 -0.493 -7.251 2.069 70 3HZ LYS 9 3HZ LYS 9 -2.098 -6.721 2.218 71 H SER 10 H SER 10 1.448 -2.111 3.853 72 HA SER 10 HA SER 10 1.578 -3.791 1.447 73 1HB SER 10 2HB SER 10 0.943 -0.849 1.906 74 2HB SER 10 1HB SER 10 0.824 -1.661 0.331 75 HG SER 10 HG SER 10 -0.501 -2.221 2.764 76 H CYS 11 H CYS 11 3.582 -1.414 3.036 77 HA CYS 11 HA CYS 11 5.343 -0.572 1.051 78 1HB CYS 11 2HB CYS 11 5.238 0.215 3.350 79 2HB CYS 11 1HB CYS 11 5.900 -1.296 3.893 80 H ARG 12 H ARG 12 5.057 -3.747 2.209 81 HA ARG 12 HA ARG 12 7.757 -4.660 1.612 82 1HB ARG 12 2HB ARG 12 6.374 -5.636 3.406 83 2HB ARG 12 1HB ARG 12 5.175 -6.141 2.235 84 1HG ARG 12 2HG ARG 12 6.827 -7.685 1.190 85 2HG ARG 12 1HG ARG 12 8.052 -7.155 2.333 86 1HD ARG 12 2HD ARG 12 6.651 -8.003 4.209 87 2HD ARG 12 1HD ARG 12 5.403 -8.499 3.074 88 HE ARG 12 HE ARG 12 7.923 -9.870 3.593 89 1HH1 ARG 12 1HH1 ARG 12 5.391 -9.318 1.288 90 2HH1 ARG 12 2HH1 ARG 12 5.676 -10.807 0.453 91 1HH2 ARG 12 1HH2 ARG 12 8.297 -11.753 2.553 92 2HH2 ARG 12 2HH2 ARG 12 7.346 -12.209 1.178 93 H SER 13 H SER 13 5.040 -4.073 -0.321 94 HA SER 13 HA SER 13 5.654 -6.132 -2.335 95 1HB SER 13 2HB SER 13 3.667 -5.197 -3.536 96 2HB SER 13 1HB SER 13 3.274 -5.544 -1.845 97 HG SER 13 HG SER 13 2.882 -3.512 -1.649 98 H ARG 14 H ARG 14 6.330 -5.794 -4.361 99 HA ARG 14 HA ARG 14 8.334 -3.900 -4.897 100 1HB ARG 14 2HB ARG 14 8.069 -6.041 -6.123 101 2HB ARG 14 1HB ARG 14 6.581 -5.466 -6.840 102 1HG ARG 14 2HG ARG 14 8.435 -5.270 -8.445 103 2HG ARG 14 1HG ARG 14 7.829 -3.680 -8.043 104 1HD ARG 14 2HD ARG 14 9.729 -3.371 -6.431 105 2HD ARG 14 1HD ARG 14 10.323 -4.981 -6.848 106 HE ARG 14 HE ARG 14 9.983 -3.459 -9.239 107 1HH1 ARG 14 1HH1 ARG 14 11.961 -3.638 -6.399 108 2HH1 ARG 14 2HH1 ARG 14 13.346 -2.956 -7.186 109 1HH2 ARG 14 1HH2 ARG 14 11.714 -2.593 -10.251 110 2HH2 ARG 14 2HH2 ARG 14 13.205 -2.354 -9.402 111 H GLN 15 H GLN 15 4.914 -3.787 -5.432 112 HA GLN 15 HA GLN 15 4.764 -1.513 -7.158 113 1HB GLN 15 2HB GLN 15 2.885 -3.094 -6.790 114 2HB GLN 15 1HB GLN 15 2.764 -2.583 -5.117 115 1HG GLN 15 2HG GLN 15 2.177 -0.260 -5.886 116 2HG GLN 15 1HG GLN 15 2.296 -0.799 -7.557 117 1HE2 GLN 15 1HE2 GLN 15 0.594 -1.617 -4.495 118 2HE2 GLN 15 2HE2 GLN 15 -0.845 -2.113 -5.248 119 H CYS 16 H CYS 16 4.974 -1.892 -3.699 120 HA CYS 16 HA CYS 16 4.516 0.917 -3.114 121 1HB CYS 16 2HB CYS 16 5.437 -1.322 -1.355 122 2HB CYS 16 1HB CYS 16 5.160 0.303 -0.833 123 H LYS 17 H LYS 17 7.461 -1.031 -3.481 124 HA LYS 17 HA LYS 17 9.228 0.639 -2.098 125 1HB LYS 17 2HB LYS 17 9.652 -1.031 -4.577 126 2HB LYS 17 1HB LYS 17 10.964 -0.055 -3.958 127 1HG LYS 17 2HG LYS 17 11.121 -2.324 -3.073 128 2HG LYS 17 1HG LYS 17 10.821 -1.194 -1.775 129 1HD LYS 17 2HD LYS 17 8.408 -1.848 -1.780 130 2HD LYS 17 1HD LYS 17 8.753 -2.968 -3.093 131 1HE LYS 17 2HE LYS 17 8.722 -4.131 -0.912 132 2HE LYS 17 1HE LYS 17 10.335 -4.191 -1.599 133 1HZ LYS 17 1HZ LYS 17 9.617 -1.984 0.193 134 2HZ LYS 17 2HZ LYS 17 11.133 -2.694 -0.095 135 3HZ LYS 17 3HZ LYS 17 9.978 -3.506 0.852 136 HA HYP 18 HA HYP 18 9.850 3.519 -5.966 137 1HB HYP 18 1HB HYP 18 8.929 2.802 -7.889 138 2HB HYP 18 2HB HYP 18 7.630 3.902 -7.498 139 1HD HYP 18 1HD1 HYP 18 8.601 0.305 -6.362 140 2HD HYP 18 2HD1 HYP 18 7.183 0.505 -5.328 141 HOD HYP 18 HD2 HYP 18 7.699 0.457 -8.182 142 HG HYP 18 HG HYP 18 6.314 2.238 -6.537 143 H HIS 19 H HIS 19 7.424 3.298 -3.645 144 HA HIS 19 HA HIS 19 6.332 5.976 -3.862 145 1HB HIS 19 2HB HIS 19 6.330 4.022 -1.519 146 2HB HIS 19 1HB HIS 19 5.432 5.527 -1.556 147 HD1 HIS 19 HD1 HIS 19 3.129 4.561 -1.720 148 HD2 HIS 19 HD2 HIS 19 5.507 3.004 -4.641 149 HE1 HIS 19 HE1 HIS 19 1.643 3.292 -3.227 150 H ARG 20 H ARG 20 6.638 7.696 -2.479 151 HA ARG 20 HA ARG 20 9.392 8.308 -1.833 152 1HB ARG 20 2HB ARG 20 6.845 9.830 -1.118 153 2HB ARG 20 1HB ARG 20 8.460 10.498 -1.132 154 1HG ARG 20 2HG ARG 20 6.934 9.521 -3.587 155 2HG ARG 20 1HG ARG 20 7.173 11.187 -3.128 156 1HD ARG 20 2HD ARG 20 8.746 10.629 -4.910 157 2HD ARG 20 1HD ARG 20 9.643 10.900 -3.421 158 HE ARG 20 HE ARG 20 8.957 8.099 -3.850 159 1HH1 ARG 20 1HH1 ARG 20 11.202 10.644 -4.551 160 2HH1 ARG 20 2HH1 ARG 20 12.512 9.557 -4.860 161 1HH2 ARG 20 1HH2 ARG 20 10.593 6.704 -4.238 162 2HH2 ARG 20 2HH2 ARG 20 12.163 7.289 -4.681 163 H CYS 21 H CYS 21 7.660 6.250 -0.207 164 HA CYS 21 HA CYS 21 8.679 7.127 2.467 165 1HB CYS 21 2HB CYS 21 6.194 5.481 1.952 166 2HB CYS 21 1HB CYS 21 6.747 6.084 3.487 167 H CY3 22 H CY3 22 8.492 4.756 0.037 168 HA CY3 22 HA CY3 22 10.093 2.858 1.684 169 1HB CY3 22 1HB CY3 22 8.676 0.995 0.640 170 2HB CY3 22 2HB CY3 22 7.610 2.241 0.038 171 1HN1 CY3 22 1H CY3 22 10.414 4.810 -0.764 172 2HN1 CY3 22 2H CY3 22 11.313 3.872 -1.854 Start of MODEL 17 1 HN PCA 1 HN GLP 1 -6.380 7.021 3.698 2 HA PCA 1 HA GLP 1 -5.082 5.985 1.741 3 1HB PCA 1 1HB GLP 1 -4.345 7.760 0.499 4 2HB PCA 1 2HB GLP 1 -2.858 7.580 1.386 5 1HG PCA 1 1HG GLP 1 -4.280 9.901 1.436 6 2HG PCA 1 2HG GLP 1 -3.368 9.350 2.859 7 H ARG 2 H ARG 2 -5.074 4.687 3.734 8 HA ARG 2 HA ARG 2 -2.554 4.741 5.290 9 1HB ARG 2 2HB ARG 2 -4.782 4.576 6.458 10 2HB ARG 2 1HB ARG 2 -5.132 3.111 5.579 11 1HG ARG 2 2HG ARG 2 -4.433 2.650 7.908 12 2HG ARG 2 1HG ARG 2 -3.340 1.891 6.789 13 1HD ARG 2 2HD ARG 2 -2.095 2.988 8.618 14 2HD ARG 2 1HD ARG 2 -1.745 3.812 7.107 15 HE ARG 2 HE ARG 2 -3.994 5.034 8.434 16 1HH1 ARG 2 1HH1 ARG 2 -0.541 4.734 8.498 17 2HH1 ARG 2 2HH1 ARG 2 -0.307 6.273 9.256 18 1HH2 ARG 2 1HH2 ARG 2 -3.718 6.987 9.397 19 2HH2 ARG 2 2HH2 ARG 2 -2.130 7.567 9.774 20 H LEU 3 H LEU 3 -2.326 4.152 2.632 21 HA LEU 3 HA LEU 3 -2.029 1.216 2.361 22 1HB LEU 3 2HB LEU 3 -1.627 1.584 0.029 23 2HB LEU 3 1HB LEU 3 -2.958 2.606 0.486 24 HG LEU 3 HG LEU 3 -0.093 3.551 -0.007 25 1HD1 LEU 3 1HD1 LEU 3 -2.649 3.915 -1.583 26 2HD1 LEU 3 2HD1 LEU 3 -1.291 2.890 -2.018 27 3HD1 LEU 3 3HD1 LEU 3 -1.093 4.634 -1.979 28 1HD2 LEU 3 1HD2 LEU 3 -0.932 5.834 0.191 29 2HD2 LEU 3 2HD2 LEU 3 -1.120 4.994 1.710 30 3HD2 LEU 3 3HD2 LEU 3 -2.518 5.243 0.666 31 H CYS 4 H CYS 4 0.278 1.620 0.526 32 HA CYS 4 HA CYS 4 2.477 0.815 1.811 33 1HB CYS 4 2HB CYS 4 2.686 3.070 -0.211 34 2HB CYS 4 1HB CYS 4 3.852 1.876 0.184 35 H CYS 5 H CYS 5 1.827 4.264 1.426 36 HA CYS 5 HA CYS 5 3.932 4.954 3.388 37 1HB CYS 5 2HB CYS 5 3.472 6.276 1.245 38 2HB CYS 5 1HB CYS 5 1.985 6.822 1.978 39 H GLY 6 H GLY 6 1.966 3.405 4.467 40 1HA GLY 6 2HA GLY 6 0.876 5.142 6.579 41 2HA GLY 6 1HA GLY 6 -0.297 4.225 5.633 42 H PHE 7 H PHE 7 1.478 1.921 5.278 43 HA PHE 7 HA PHE 7 2.111 0.990 7.963 44 1HB PHE 7 2HB PHE 7 0.455 -0.886 7.976 45 2HB PHE 7 1HB PHE 7 -0.292 0.686 8.038 46 HD1 PHE 7 HD1 PHE 7 0.605 0.277 4.606 47 HD2 PHE 7 HD2 PHE 7 -2.154 -1.136 7.534 48 HE1 PHE 7 HE1 PHE 7 -0.905 -0.398 2.861 49 HE2 PHE 7 HE2 PHE 7 -3.683 -1.806 5.741 50 HZ PHE 7 HZ PHE 7 -3.054 -1.431 3.378 51 HA HYP 8 HA HYP 8 5.072 -1.543 6.043 52 1HB HYP 8 1HB HYP 8 5.981 -1.950 8.061 53 2HB HYP 8 2HB HYP 8 5.327 -3.556 7.848 54 1HD HYP 8 1HD1 HYP 8 3.933 -0.128 8.978 55 2HD HYP 8 2HD1 HYP 8 2.385 -0.993 9.057 56 HOD HYP 8 HD2 HYP 8 4.143 -1.745 10.894 57 HG HYP 8 HG HYP 8 3.386 -3.078 9.080 58 H LYS 9 H LYS 9 1.895 -2.547 6.418 59 HA LYS 9 HA LYS 9 2.028 -5.244 5.479 60 1HB LYS 9 2HB LYS 9 -0.241 -3.213 5.286 61 2HB LYS 9 1HB LYS 9 -0.416 -4.941 5.026 62 1HG LYS 9 2HG LYS 9 0.434 -5.345 7.358 63 2HG LYS 9 1HG LYS 9 0.504 -3.609 7.613 64 1HD LYS 9 2HD LYS 9 -1.960 -3.457 7.163 65 2HD LYS 9 1HD LYS 9 -2.013 -5.196 6.960 66 1HE LYS 9 2HE LYS 9 -1.151 -3.759 9.506 67 2HE LYS 9 1HE LYS 9 -2.697 -4.555 9.256 68 1HZ LYS 9 1HZ LYS 9 -1.409 -6.097 10.370 69 2HZ LYS 9 2HZ LYS 9 -0.022 -5.771 9.446 70 3HZ LYS 9 3HZ LYS 9 -1.328 -6.605 8.751 71 H SER 10 H SER 10 1.517 -2.124 3.752 72 HA SER 10 HA SER 10 1.645 -3.634 1.187 73 1HB SER 10 2HB SER 10 1.000 -0.722 1.810 74 2HB SER 10 1HB SER 10 0.982 -1.426 0.181 75 HG SER 10 HG SER 10 -0.431 -2.406 2.438 76 H CYS 11 H CYS 11 3.278 -1.101 2.953 77 HA CYS 11 HA CYS 11 5.233 -0.166 1.285 78 1HB CYS 11 2HB CYS 11 4.786 0.505 3.598 79 2HB CYS 11 1HB CYS 11 5.521 -0.962 4.152 80 H ARG 12 H ARG 12 5.153 -3.369 2.542 81 HA ARG 12 HA ARG 12 7.962 -3.978 1.848 82 1HB ARG 12 2HB ARG 12 6.895 -4.769 3.969 83 2HB ARG 12 1HB ARG 12 5.720 -5.672 3.041 84 1HG ARG 12 2HG ARG 12 7.530 -7.146 2.152 85 2HG ARG 12 1HG ARG 12 8.728 -6.182 2.997 86 1HD ARG 12 2HD ARG 12 7.628 -6.830 5.172 87 2HD ARG 12 1HD ARG 12 6.441 -7.761 4.271 88 HE ARG 12 HE ARG 12 8.035 -9.443 3.953 89 1HH1 ARG 12 1HH1 ARG 12 9.569 -6.506 4.972 90 2HH1 ARG 12 2HH1 ARG 12 11.115 -7.255 5.181 91 1HH2 ARG 12 1HH2 ARG 12 9.983 -10.408 4.211 92 2HH2 ARG 12 2HH2 ARG 12 11.355 -9.495 4.744 93 H SER 13 H SER 13 5.761 -3.318 -0.115 94 HA SER 13 HA SER 13 5.884 -5.770 -1.835 95 1HB SER 13 2HB SER 13 3.549 -5.106 -1.229 96 2HB SER 13 1HB SER 13 3.834 -3.501 -1.921 97 HG SER 13 HG SER 13 4.471 -5.757 -3.445 98 H ARG 14 H ARG 14 6.199 -5.518 -4.039 99 HA ARG 14 HA ARG 14 8.233 -3.635 -4.771 100 1HB ARG 14 2HB ARG 14 7.981 -5.902 -5.828 101 2HB ARG 14 1HB ARG 14 6.463 -5.396 -6.540 102 1HG ARG 14 2HG ARG 14 8.263 -5.255 -8.210 103 2HG ARG 14 1HG ARG 14 7.654 -3.652 -7.873 104 1HD ARG 14 2HD ARG 14 9.615 -3.273 -6.305 105 2HD ARG 14 1HD ARG 14 10.198 -4.881 -6.705 106 HE ARG 14 HE ARG 14 10.927 -4.071 -8.782 107 1HH1 ARG 14 1HH1 ARG 14 8.808 -1.789 -7.258 108 2HH1 ARG 14 2HH1 ARG 14 9.148 -0.539 -8.407 109 1HH2 ARG 14 1HH2 ARG 14 11.362 -2.506 -10.246 110 2HH2 ARG 14 2HH2 ARG 14 10.610 -0.950 -10.124 111 H GLN 15 H GLN 15 4.795 -3.703 -4.956 112 HA GLN 15 HA GLN 15 4.344 -1.631 -6.884 113 1HB GLN 15 2HB GLN 15 2.581 -3.213 -6.070 114 2HB GLN 15 1HB GLN 15 2.656 -2.480 -4.480 115 1HG GLN 15 2HG GLN 15 1.931 -0.285 -5.462 116 2HG GLN 15 1HG GLN 15 1.830 -1.039 -7.048 117 1HE2 GLN 15 1HE2 GLN 15 0.552 -3.422 -6.610 118 2HE2 GLN 15 2HE2 GLN 15 -0.969 -3.171 -5.901 119 H CYS 16 H CYS 16 4.916 -1.721 -3.458 120 HA CYS 16 HA CYS 16 4.641 1.152 -3.062 121 1HB CYS 16 2HB CYS 16 5.604 -0.975 -1.180 122 2HB CYS 16 1HB CYS 16 5.227 0.661 -0.781 123 H LYS 17 H LYS 17 7.177 -0.970 -3.906 124 HA LYS 17 HA LYS 17 9.454 0.119 -2.716 125 1HB LYS 17 2HB LYS 17 9.379 -1.931 -4.035 126 2HB LYS 17 1HB LYS 17 9.092 -1.059 -5.505 127 1HG LYS 17 2HG LYS 17 11.634 -0.897 -3.865 128 2HG LYS 17 1HG LYS 17 11.418 -1.896 -5.282 129 1HD LYS 17 2HD LYS 17 11.021 0.209 -6.645 130 2HD LYS 17 1HD LYS 17 11.420 1.156 -5.221 131 1HE LYS 17 2HE LYS 17 13.631 0.137 -5.056 132 2HE LYS 17 1HE LYS 17 13.298 -0.842 -6.481 133 1HZ LYS 17 1HZ LYS 17 13.029 1.152 -7.770 134 2HZ LYS 17 2HZ LYS 17 14.547 1.146 -7.009 135 3HZ LYS 17 3HZ LYS 17 13.293 2.117 -6.398 136 HA HYP 18 HA HYP 18 9.849 3.451 -6.137 137 1HB HYP 18 1HB HYP 18 9.039 2.660 -8.109 138 2HB HYP 18 2HB HYP 18 7.884 3.950 -7.878 139 1HD HYP 18 1HD1 HYP 18 8.155 0.255 -6.661 140 2HD HYP 18 2HD1 HYP 18 6.829 0.766 -5.600 141 HOD HYP 18 HD2 HYP 18 6.078 0.906 -8.428 142 HG HYP 18 HG HYP 18 6.262 2.519 -6.963 143 H HIS 19 H HIS 19 8.004 3.353 -3.592 144 HA HIS 19 HA HIS 19 6.663 5.989 -3.907 145 1HB HIS 19 2HB HIS 19 6.631 3.988 -1.604 146 2HB HIS 19 1HB HIS 19 5.772 5.515 -1.604 147 HD1 HIS 19 HD1 HIS 19 3.464 4.490 -1.701 148 HD2 HIS 19 HD2 HIS 19 5.740 3.176 -4.818 149 HE1 HIS 19 HE1 HIS 19 1.931 3.324 -3.241 150 H ARG 20 H ARG 20 7.218 7.777 -2.723 151 HA ARG 20 HA ARG 20 10.001 7.999 -1.899 152 1HB ARG 20 2HB ARG 20 7.687 9.955 -1.517 153 2HB ARG 20 1HB ARG 20 9.381 10.358 -1.382 154 1HG ARG 20 2HG ARG 20 7.991 9.467 -3.943 155 2HG ARG 20 1HG ARG 20 8.417 11.109 -3.537 156 1HD ARG 20 2HD ARG 20 10.098 10.238 -5.094 157 2HD ARG 20 1HD ARG 20 10.847 10.463 -3.526 158 HE ARG 20 HE ARG 20 11.162 8.152 -3.367 159 1HH1 ARG 20 1HH1 ARG 20 8.884 8.893 -5.872 160 2HH1 ARG 20 2HH1 ARG 20 8.833 7.266 -6.459 161 1HH2 ARG 20 1HH2 ARG 20 11.108 6.094 -4.081 162 2HH2 ARG 20 2HH2 ARG 20 10.115 5.652 -5.430 163 H CYS 21 H CYS 21 7.635 6.508 -0.378 164 HA CYS 21 HA CYS 21 8.514 7.315 2.363 165 1HB CYS 21 2HB CYS 21 6.001 5.809 1.606 166 2HB CYS 21 1HB CYS 21 6.387 6.488 3.158 167 H CY3 22 H CY3 22 8.239 4.857 0.003 168 HA CY3 22 HA CY3 22 9.678 2.925 1.715 169 1HB CY3 22 1HB CY3 22 8.038 1.139 0.933 170 2HB CY3 22 2HB CY3 22 7.056 2.410 0.256 171 1HN1 CY3 22 1H CY3 22 10.736 4.513 -0.259 172 2HN1 CY3 22 2H CY3 22 11.113 3.588 -1.624 Start of MODEL 18 1 HN PCA 1 HN GLP 1 -4.259 6.993 -2.610 2 HA PCA 1 HA GLP 1 -4.256 4.487 -2.025 3 1HB PCA 1 1HB GLP 1 -3.694 3.376 -3.933 4 2HB PCA 1 2HB GLP 1 -2.059 3.442 -3.333 5 1HG PCA 1 1HG GLP 1 -2.767 4.559 -5.724 6 2HG PCA 1 2HG GLP 1 -1.483 5.260 -4.715 7 H ARG 2 H ARG 2 -3.665 4.843 0.011 8 HA ARG 2 HA ARG 2 -0.782 5.377 0.627 9 1HB ARG 2 2HB ARG 2 -2.324 7.308 1.094 10 2HB ARG 2 1HB ARG 2 -3.262 6.290 2.170 11 1HG ARG 2 2HG ARG 2 -1.206 5.957 3.597 12 2HG ARG 2 1HG ARG 2 -0.316 7.008 2.518 13 1HD ARG 2 2HD ARG 2 -2.752 7.831 4.173 14 2HD ARG 2 1HD ARG 2 -1.085 8.237 4.522 15 HE ARG 2 HE ARG 2 -1.036 9.733 2.666 16 1HH1 ARG 2 1HH1 ARG 2 -4.113 8.145 3.011 17 2HH1 ARG 2 2HH1 ARG 2 -4.919 9.273 1.977 18 1HH2 ARG 2 1HH2 ARG 2 -2.046 11.145 1.360 19 2HH2 ARG 2 2HH2 ARG 2 -3.738 10.988 1.025 20 H LEU 3 H LEU 3 -1.095 2.952 0.273 21 HA LEU 3 HA LEU 3 -2.094 1.524 2.684 22 1HB LEU 3 2HB LEU 3 -0.813 0.326 0.162 23 2HB LEU 3 1HB LEU 3 -1.649 -0.551 1.413 24 HG LEU 3 HG LEU 3 -3.068 -0.478 -0.472 25 1HD1 LEU 3 1HD1 LEU 3 -4.244 -0.245 1.630 26 2HD1 LEU 3 2HD1 LEU 3 -5.081 0.662 0.380 27 3HD1 LEU 3 3HD1 LEU 3 -4.100 1.506 1.567 28 1HD2 LEU 3 1HD2 LEU 3 -2.116 1.372 -1.729 29 2HD2 LEU 3 2HD2 LEU 3 -2.779 2.543 -0.607 30 3HD2 LEU 3 3HD2 LEU 3 -3.852 1.573 -1.585 31 H CYS 4 H CYS 4 0.588 1.713 0.601 32 HA CYS 4 HA CYS 4 2.669 0.464 1.924 33 1HB CYS 4 2HB CYS 4 3.028 2.930 0.212 34 2HB CYS 4 1HB CYS 4 4.069 1.580 0.407 35 H CYS 5 H CYS 5 2.208 3.935 1.713 36 HA CYS 5 HA CYS 5 4.117 4.522 3.822 37 1HB CYS 5 2HB CYS 5 3.488 5.995 1.797 38 2HB CYS 5 1HB CYS 5 2.045 6.420 2.679 39 H GLY 6 H GLY 6 0.651 4.236 3.560 40 1HA GLY 6 2HA GLY 6 -0.108 5.400 6.053 41 2HA GLY 6 1HA GLY 6 -1.052 4.209 5.162 42 H PHE 7 H PHE 7 0.893 2.170 5.155 43 HA PHE 7 HA PHE 7 1.640 1.548 7.881 44 1HB PHE 7 2HB PHE 7 0.110 -0.460 8.071 45 2HB PHE 7 1HB PHE 7 -0.735 1.070 8.070 46 HD1 PHE 7 HD1 PHE 7 -2.340 1.580 6.357 47 HD2 PHE 7 HD2 PHE 7 0.196 -1.803 5.928 48 HE1 PHE 7 HE1 PHE 7 -3.683 0.815 4.453 49 HE2 PHE 7 HE2 PHE 7 -1.148 -2.577 4.027 50 HZ PHE 7 HZ PHE 7 -3.089 -1.267 3.283 51 HA HYP 8 HA HYP 8 4.787 -0.452 5.914 52 1HB HYP 8 1HB HYP 8 5.842 -0.347 7.919 53 2HB HYP 8 2HB HYP 8 5.782 -2.090 7.801 54 1HD HYP 8 1HD1 HYP 8 3.330 0.701 8.959 55 2HD HYP 8 2HD1 HYP 8 2.172 -0.642 9.041 56 HOD HYP 8 HD2 HYP 8 4.181 -0.699 10.862 57 HG HYP 8 HG HYP 8 3.836 -2.246 9.116 58 H LYS 9 H LYS 9 2.040 -2.266 6.510 59 HA LYS 9 HA LYS 9 3.003 -4.882 5.785 60 1HB LYS 9 2HB LYS 9 0.164 -3.766 5.518 61 2HB LYS 9 1HB LYS 9 0.613 -5.432 5.332 62 1HG LYS 9 2HG LYS 9 -0.322 -5.111 7.552 63 2HG LYS 9 1HG LYS 9 1.361 -5.564 7.670 64 1HD LYS 9 2HD LYS 9 1.988 -3.215 8.169 65 2HD LYS 9 1HD LYS 9 0.322 -2.703 7.945 66 1HE LYS 9 2HE LYS 9 0.883 -2.980 10.340 67 2HE LYS 9 1HE LYS 9 -0.316 -4.177 9.874 68 1HZ LYS 9 1HZ LYS 9 1.620 -4.992 11.213 69 2HZ LYS 9 2HZ LYS 9 2.584 -4.740 9.837 70 3HZ LYS 9 3HZ LYS 9 1.297 -5.847 9.782 71 H SER 10 H SER 10 1.792 -2.091 3.825 72 HA SER 10 HA SER 10 2.014 -3.803 1.414 73 1HB SER 10 2HB SER 10 1.131 -0.915 1.815 74 2HB SER 10 1HB SER 10 1.082 -1.774 0.263 75 HG SER 10 HG SER 10 -0.624 -1.895 2.279 76 H CYS 11 H CYS 11 3.669 -1.320 3.127 77 HA CYS 11 HA CYS 11 5.376 -0.044 1.469 78 1HB CYS 11 2HB CYS 11 5.212 0.198 3.857 79 2HB CYS 11 1HB CYS 11 6.002 -1.328 4.103 80 H ARG 12 H ARG 12 5.855 -3.414 2.344 81 HA ARG 12 HA ARG 12 8.499 -3.587 1.128 82 1HB ARG 12 2HB ARG 12 7.879 -4.931 3.090 83 2HB ARG 12 1HB ARG 12 6.594 -5.702 2.192 84 1HG ARG 12 2HG ARG 12 8.543 -7.193 2.379 85 2HG ARG 12 1HG ARG 12 8.243 -6.799 0.704 86 1HD ARG 12 2HD ARG 12 10.090 -5.094 0.786 87 2HD ARG 12 1HD ARG 12 10.346 -5.467 2.485 88 HE ARG 12 HE ARG 12 11.461 -7.426 1.851 89 1HH1 ARG 12 1HH1 ARG 12 9.649 -6.171 -0.815 90 2HH1 ARG 12 2HH1 ARG 12 10.316 -7.293 -1.951 91 1HH2 ARG 12 1HH2 ARG 12 12.325 -8.856 0.436 92 2HH2 ARG 12 2HH2 ARG 12 11.856 -8.836 -1.232 93 H SER 13 H SER 13 5.293 -4.015 -0.036 94 HA SER 13 HA SER 13 5.597 -5.849 -2.122 95 1HB SER 13 2HB SER 13 3.780 -3.392 -1.979 96 2HB SER 13 1HB SER 13 3.561 -4.782 -3.045 97 HG SER 13 HG SER 13 2.987 -5.975 -1.422 98 H ARG 14 H ARG 14 5.681 -5.536 -4.371 99 HA ARG 14 HA ARG 14 7.883 -3.896 -5.243 100 1HB ARG 14 2HB ARG 14 7.272 -6.096 -6.264 101 2HB ARG 14 1HB ARG 14 5.779 -5.402 -6.868 102 1HG ARG 14 2HG ARG 14 7.065 -3.789 -8.257 103 2HG ARG 14 1HG ARG 14 8.572 -4.417 -7.619 104 1HD ARG 14 2HD ARG 14 6.522 -6.010 -9.242 105 2HD ARG 14 1HD ARG 14 8.057 -5.413 -9.857 106 HE ARG 14 HE ARG 14 7.669 -7.769 -8.216 107 1HH1 ARG 14 1HH1 ARG 14 9.881 -5.211 -8.982 108 2HH1 ARG 14 2HH1 ARG 14 11.274 -6.129 -8.521 109 1HH2 ARG 14 1HH2 ARG 14 9.417 -8.943 -7.628 110 2HH2 ARG 14 2HH2 ARG 14 11.010 -8.269 -7.744 111 H GLN 15 H GLN 15 4.415 -3.631 -5.285 112 HA GLN 15 HA GLN 15 4.158 -1.383 -7.056 113 1HB GLN 15 2HB GLN 15 2.263 -2.885 -6.419 114 2HB GLN 15 1HB GLN 15 2.369 -2.317 -4.765 115 1HG GLN 15 2HG GLN 15 1.812 0.005 -5.529 116 2HG GLN 15 1HG GLN 15 1.704 -0.575 -7.187 117 1HE2 GLN 15 1HE2 GLN 15 0.337 -1.214 -3.926 118 2HE2 GLN 15 2HE2 GLN 15 -1.202 -1.656 -4.487 119 H CYS 16 H CYS 16 4.631 -1.790 -3.631 120 HA CYS 16 HA CYS 16 4.552 1.047 -2.990 121 1HB CYS 16 2HB CYS 16 5.324 -1.325 -1.340 122 2HB CYS 16 1HB CYS 16 5.153 0.287 -0.754 123 H LYS 17 H LYS 17 6.965 -1.183 -3.873 124 HA LYS 17 HA LYS 17 9.256 -0.263 -2.592 125 1HB LYS 17 2HB LYS 17 9.029 -2.288 -4.116 126 2HB LYS 17 1HB LYS 17 9.063 -1.217 -5.476 127 1HG LYS 17 2HG LYS 17 11.279 -2.164 -5.132 128 2HG LYS 17 1HG LYS 17 11.310 -0.430 -4.939 129 1HD LYS 17 2HD LYS 17 12.684 -1.492 -3.211 130 2HD LYS 17 1HD LYS 17 11.332 -0.703 -2.448 131 1HE LYS 17 2HE LYS 17 11.493 -3.698 -3.036 132 2HE LYS 17 1HE LYS 17 11.809 -2.967 -1.474 133 1HZ LYS 17 1HZ LYS 17 9.312 -3.576 -2.738 134 2HZ LYS 17 2HZ LYS 17 9.364 -2.014 -2.073 135 3HZ LYS 17 3HZ LYS 17 9.686 -3.362 -1.097 136 HA HYP 18 HA HYP 18 10.035 3.171 -5.824 137 1HB HYP 18 1HB HYP 18 9.179 2.508 -7.834 138 2HB HYP 18 2HB HYP 18 8.205 3.936 -7.572 139 1HD HYP 18 1HD1 HYP 18 7.893 0.171 -6.446 140 2HD HYP 18 2HD1 HYP 18 6.697 0.907 -5.364 141 HOD HYP 18 HD2 HYP 18 6.201 0.837 -8.096 142 HG HYP 18 HG HYP 18 6.389 2.714 -6.720 143 H HIS 19 H HIS 19 7.655 3.047 -3.534 144 HA HIS 19 HA HIS 19 6.679 5.784 -3.716 145 1HB HIS 19 2HB HIS 19 6.589 3.771 -1.428 146 2HB HIS 19 1HB HIS 19 5.814 5.345 -1.377 147 HD1 HIS 19 HD1 HIS 19 3.453 4.427 -1.451 148 HD2 HIS 19 HD2 HIS 19 5.611 3.113 -4.653 149 HE1 HIS 19 HE1 HIS 19 1.838 3.390 -3.001 150 H ARG 20 H ARG 20 7.201 7.527 -2.455 151 HA ARG 20 HA ARG 20 9.992 7.835 -1.807 152 1HB ARG 20 2HB ARG 20 7.588 9.615 -1.221 153 2HB ARG 20 1HB ARG 20 9.242 10.093 -0.918 154 1HG ARG 20 2HG ARG 20 8.495 11.050 -3.038 155 2HG ARG 20 1HG ARG 20 9.769 9.892 -3.334 156 1HD ARG 20 2HD ARG 20 8.137 8.221 -4.121 157 2HD ARG 20 1HD ARG 20 6.793 9.288 -3.728 158 HE ARG 20 HE ARG 20 8.616 9.474 -6.015 159 1HH1 ARG 20 1HH1 ARG 20 6.370 11.161 -3.980 160 2HH1 ARG 20 2HH1 ARG 20 6.026 12.366 -5.174 161 1HH2 ARG 20 1HH2 ARG 20 8.195 10.988 -7.531 162 2HH2 ARG 20 2HH2 ARG 20 7.075 12.270 -7.213 163 H CYS 21 H CYS 21 7.346 6.646 -0.064 164 HA CYS 21 HA CYS 21 8.551 7.163 2.597 165 1HB CYS 21 2HB CYS 21 6.050 5.593 1.928 166 2HB CYS 21 1HB CYS 21 6.523 6.166 3.498 167 H CY3 22 H CY3 22 8.353 4.774 0.185 168 HA CY3 22 HA CY3 22 9.911 2.867 1.801 169 1HB CY3 22 1HB CY3 22 8.310 1.033 1.034 170 2HB CY3 22 2HB CY3 22 7.245 2.283 0.454 171 1HN1 CY3 22 1H CY3 22 11.002 4.410 -0.007 172 2HN1 CY3 22 2H CY3 22 11.284 3.621 -1.475 Start of MODEL 19 1 HN PCA 1 HN GLP 1 -7.013 7.058 2.370 2 HA PCA 1 HA GLP 1 -5.931 4.988 1.250 3 1HB PCA 1 1HB GLP 1 -5.330 5.565 -0.866 4 2HB PCA 1 2HB GLP 1 -3.805 6.066 -0.186 5 1HG PCA 1 1HG GLP 1 -5.465 7.809 -1.495 6 2HG PCA 1 2HG GLP 1 -4.398 8.333 -0.173 7 H ARG 2 H ARG 2 -4.862 4.087 2.848 8 HA ARG 2 HA ARG 2 -2.435 5.395 3.992 9 1HB ARG 2 2HB ARG 2 -4.684 4.090 5.608 10 2HB ARG 2 1HB ARG 2 -3.194 4.724 6.283 11 1HG ARG 2 2HG ARG 2 -3.790 7.003 5.437 12 2HG ARG 2 1HG ARG 2 -5.298 6.370 4.805 13 1HD ARG 2 2HD ARG 2 -5.996 5.688 7.090 14 2HD ARG 2 1HD ARG 2 -4.505 6.343 7.751 15 HE ARG 2 HE ARG 2 -6.832 7.860 6.896 16 1HH1 ARG 2 1HH1 ARG 2 -3.392 7.950 7.314 17 2HH1 ARG 2 2HH1 ARG 2 -3.351 9.672 7.492 18 1HH2 ARG 2 1HH2 ARG 2 -6.800 10.031 7.115 19 2HH2 ARG 2 2HH2 ARG 2 -5.307 10.869 7.374 20 H LEU 3 H LEU 3 -2.338 3.567 2.068 21 HA LEU 3 HA LEU 3 -1.839 0.901 3.251 22 1HB LEU 3 2HB LEU 3 -1.514 0.268 0.750 23 2HB LEU 3 1HB LEU 3 -3.109 0.662 1.292 24 HG LEU 3 HG LEU 3 -2.483 1.510 -1.015 25 1HD1 LEU 3 1HD1 LEU 3 -3.489 3.663 0.914 26 2HD1 LEU 3 2HD1 LEU 3 -4.441 2.447 0.103 27 3HD1 LEU 3 3HD1 LEU 3 -3.615 3.684 -0.821 28 1HD2 LEU 3 1HD2 LEU 3 -0.224 2.370 -0.660 29 2HD2 LEU 3 2HD2 LEU 3 -0.827 3.568 0.480 30 3HD2 LEU 3 3HD2 LEU 3 -1.268 3.649 -1.216 31 H CYS 4 H CYS 4 0.120 1.200 0.605 32 HA CYS 4 HA CYS 4 2.579 0.647 1.515 33 1HB CYS 4 2HB CYS 4 2.337 2.936 -0.432 34 2HB CYS 4 1HB CYS 4 3.584 1.798 -0.247 35 H CYS 5 H CYS 5 1.343 3.948 1.471 36 HA CYS 5 HA CYS 5 3.709 4.955 2.876 37 1HB CYS 5 2HB CYS 5 2.418 6.233 1.103 38 2HB CYS 5 1HB CYS 5 1.139 6.440 2.274 39 H GLY 6 H GLY 6 0.364 4.267 3.685 40 1HA GLY 6 2HA GLY 6 0.322 5.499 6.265 41 2HA GLY 6 1HA GLY 6 -0.782 4.256 5.715 42 H PHE 7 H PHE 7 1.257 2.251 5.270 43 HA PHE 7 HA PHE 7 2.648 1.841 7.782 44 1HB PHE 7 2HB PHE 7 1.327 -0.207 8.440 45 2HB PHE 7 1HB PHE 7 0.400 1.262 8.514 46 HD1 PHE 7 HD1 PHE 7 1.098 -1.581 6.133 47 HD2 PHE 7 HD2 PHE 7 -1.699 1.326 7.502 48 HE1 PHE 7 HE1 PHE 7 -0.626 -2.579 4.727 49 HE2 PHE 7 HE2 PHE 7 -3.423 0.323 6.079 50 HZ PHE 7 HZ PHE 7 -2.893 -1.630 4.685 51 HA HYP 8 HA HYP 8 5.405 -0.298 5.374 52 1HB HYP 8 1HB HYP 8 6.804 -0.252 7.144 53 2HB HYP 8 2HB HYP 8 6.625 -1.989 7.083 54 1HD HYP 8 1HD1 HYP 8 4.524 0.939 8.590 55 2HD HYP 8 2HD1 HYP 8 3.371 -0.369 8.907 56 HOD HYP 8 HD2 HYP 8 6.646 0.211 9.271 57 HG HYP 8 HG HYP 8 4.968 -2.015 8.740 58 H LYS 9 H LYS 9 2.916 -2.284 6.742 59 HA LYS 9 HA LYS 9 3.722 -4.788 5.629 60 1HB LYS 9 2HB LYS 9 0.948 -3.696 6.291 61 2HB LYS 9 1HB LYS 9 1.184 -5.300 5.652 62 1HG LYS 9 2HG LYS 9 1.033 -5.419 8.089 63 2HG LYS 9 1HG LYS 9 2.615 -5.910 7.557 64 1HD LYS 9 2HD LYS 9 2.801 -4.561 9.573 65 2HD LYS 9 1HD LYS 9 3.562 -3.720 8.247 66 1HE LYS 9 2HE LYS 9 2.172 -2.187 9.613 67 2HE LYS 9 1HE LYS 9 1.510 -2.313 7.996 68 1HZ LYS 9 1HZ LYS 9 0.572 -3.845 10.346 69 2HZ LYS 9 2HZ LYS 9 -0.097 -3.895 8.785 70 3HZ LYS 9 3HZ LYS 9 -0.185 -2.467 9.702 71 H SER 10 H SER 10 2.047 -1.975 4.173 72 HA SER 10 HA SER 10 1.495 -3.447 1.725 73 1HB SER 10 2HB SER 10 1.411 -0.533 2.546 74 2HB SER 10 1HB SER 10 0.898 -1.072 0.925 75 HG SER 10 HG SER 10 -0.553 -2.468 1.985 76 H CYS 11 H CYS 11 4.074 -1.422 3.028 77 HA CYS 11 HA CYS 11 5.490 -0.863 0.633 78 1HB CYS 11 2HB CYS 11 6.616 -1.302 3.396 79 2HB CYS 11 1HB CYS 11 7.535 -0.706 2.055 80 H ARG 12 H ARG 12 4.951 -3.895 1.942 81 HA ARG 12 HA ARG 12 7.504 -5.111 1.226 82 1HB ARG 12 2HB ARG 12 6.046 -5.988 3.060 83 2HB ARG 12 1HB ARG 12 4.784 -6.326 1.902 84 1HG ARG 12 2HG ARG 12 6.026 -8.382 2.501 85 2HG ARG 12 1HG ARG 12 6.188 -8.040 0.799 86 1HD ARG 12 2HD ARG 12 8.384 -8.688 1.800 87 2HD ARG 12 1HD ARG 12 8.453 -7.039 1.219 88 HE ARG 12 HE ARG 12 8.629 -6.284 3.439 89 1HH1 ARG 12 1HH1 ARG 12 7.679 -9.619 3.349 90 2HH1 ARG 12 2HH1 ARG 12 7.898 -9.840 5.052 91 1HH2 ARG 12 1HH2 ARG 12 8.908 -6.543 5.589 92 2HH2 ARG 12 2HH2 ARG 12 8.602 -8.074 6.342 93 H SER 13 H SER 13 4.858 -4.021 -0.456 94 HA SER 13 HA SER 13 4.855 -5.969 -2.639 95 1HB SER 13 2HB SER 13 2.739 -4.789 -2.023 96 2HB SER 13 1HB SER 13 3.494 -3.234 -2.407 97 HG SER 13 HG SER 13 3.521 -5.364 -4.248 98 H ARG 14 H ARG 14 5.699 -5.669 -4.635 99 HA ARG 14 HA ARG 14 8.088 -4.103 -4.917 100 1HB ARG 14 2HB ARG 14 7.610 -6.253 -6.111 101 2HB ARG 14 1HB ARG 14 6.355 -5.457 -7.039 102 1HG ARG 14 2HG ARG 14 8.061 -3.913 -8.026 103 2HG ARG 14 1HG ARG 14 9.317 -4.712 -7.097 104 1HD ARG 14 2HD ARG 14 7.542 -6.047 -9.192 105 2HD ARG 14 1HD ARG 14 9.235 -5.609 -9.413 106 HE ARG 14 HE ARG 14 9.193 -7.220 -7.132 107 1HH1 ARG 14 1HH1 ARG 14 8.260 -7.502 -10.460 108 2HH1 ARG 14 2HH1 ARG 14 8.552 -9.208 -10.513 109 1HH2 ARG 14 1HH2 ARG 14 9.568 -9.374 -7.179 110 2HH2 ARG 14 2HH2 ARG 14 9.304 -10.286 -8.628 111 H GLN 15 H GLN 15 4.762 -3.591 -5.574 112 HA GLN 15 HA GLN 15 4.983 -1.305 -7.336 113 1HB GLN 15 2HB GLN 15 3.006 -2.833 -7.238 114 2HB GLN 15 1HB GLN 15 2.688 -2.331 -5.597 115 1HG GLN 15 2HG GLN 15 2.580 -0.495 -8.032 116 2HG GLN 15 1HG GLN 15 1.182 -1.212 -7.257 117 1HE2 GLN 15 1HE2 GLN 15 1.823 -0.773 -4.509 118 2HE2 GLN 15 2HE2 GLN 15 1.863 0.901 -4.230 119 H CYS 16 H CYS 16 4.671 -1.823 -3.885 120 HA CYS 16 HA CYS 16 4.395 0.999 -3.237 121 1HB CYS 16 2HB CYS 16 4.992 -1.327 -1.447 122 2HB CYS 16 1HB CYS 16 4.701 0.278 -0.926 123 H LYS 17 H LYS 17 7.049 -1.184 -3.566 124 HA LYS 17 HA LYS 17 9.022 -0.098 -1.928 125 1HB LYS 17 2HB LYS 17 9.217 -2.162 -3.251 126 2HB LYS 17 1HB LYS 17 9.256 -1.284 -4.745 127 1HG LYS 17 2HG LYS 17 11.381 -1.146 -2.580 128 2HG LYS 17 1HG LYS 17 11.486 -2.127 -4.023 129 1HD LYS 17 2HD LYS 17 11.416 -0.005 -5.415 130 2HD LYS 17 1HD LYS 17 11.486 0.929 -3.931 131 1HE LYS 17 2HE LYS 17 13.604 -1.054 -4.758 132 2HE LYS 17 1HE LYS 17 13.729 0.696 -4.851 133 1HZ LYS 17 1HZ LYS 17 13.196 0.643 -2.384 134 2HZ LYS 17 2HZ LYS 17 14.748 0.154 -2.871 135 3HZ LYS 17 3HZ LYS 17 13.579 -1.009 -2.457 136 HA HYP 18 HA HYP 18 10.322 3.051 -5.362 137 1HB HYP 18 1HB HYP 18 9.660 2.451 -7.440 138 2HB HYP 18 2HB HYP 18 8.515 3.755 -7.254 139 1HD HYP 18 1HD1 HYP 18 8.729 0.063 -6.171 140 2HD HYP 18 2HD1 HYP 18 7.225 0.406 -5.311 141 HOD HYP 18 HD2 HYP 18 7.100 0.342 -7.906 142 HG HYP 18 HG HYP 18 6.796 2.321 -6.531 143 H HIS 19 H HIS 19 7.514 3.063 -3.490 144 HA HIS 19 HA HIS 19 6.756 5.823 -3.771 145 1HB HIS 19 2HB HIS 19 6.323 3.893 -1.441 146 2HB HIS 19 1HB HIS 19 5.555 5.460 -1.582 147 HD1 HIS 19 HD1 HIS 19 3.239 4.375 -1.784 148 HD2 HIS 19 HD2 HIS 19 5.703 3.183 -4.806 149 HE1 HIS 19 HE1 HIS 19 1.806 3.266 -3.456 150 H ARG 20 H ARG 20 7.272 7.572 -2.632 151 HA ARG 20 HA ARG 20 9.932 7.750 -1.535 152 1HB ARG 20 2HB ARG 20 7.607 9.728 -1.468 153 2HB ARG 20 1HB ARG 20 9.232 10.119 -0.959 154 1HG ARG 20 2HG ARG 20 8.841 10.962 -3.224 155 2HG ARG 20 1HG ARG 20 10.076 9.727 -3.255 156 1HD ARG 20 2HD ARG 20 8.493 8.087 -4.160 157 2HD ARG 20 1HD ARG 20 7.154 9.220 -4.012 158 HE ARG 20 HE ARG 20 9.326 9.240 -6.008 159 1HH1 ARG 20 1HH1 ARG 20 6.691 10.958 -4.537 160 2HH1 ARG 20 2HH1 ARG 20 6.512 12.041 -5.876 161 1HH2 ARG 20 1HH2 ARG 20 9.113 10.604 -7.699 162 2HH2 ARG 20 2HH2 ARG 20 7.900 11.842 -7.688 163 H CYS 21 H CYS 21 6.931 6.890 -0.263 164 HA CYS 21 HA CYS 21 7.437 7.643 2.528 165 1HB CYS 21 2HB CYS 21 5.397 5.750 1.361 166 2HB CYS 21 1HB CYS 21 5.398 6.389 2.979 167 H CY3 22 H CY3 22 7.849 4.935 0.421 168 HA CY3 22 HA CY3 22 8.854 3.195 2.636 169 1HB CY3 22 1HB CY3 22 8.524 1.347 1.052 170 2HB CY3 22 2HB CY3 22 8.076 2.460 -0.201 171 1HN1 CY3 22 1H CY3 22 9.862 5.389 0.403 172 2HN1 CY3 22 2H CY3 22 11.381 4.782 0.004 Start of MODEL 20 1 HN PCA 1 HN GLP 1 -4.497 7.526 -1.418 2 HA PCA 1 HA GLP 1 -5.578 6.616 0.725 3 1HB PCA 1 1HB GLP 1 -6.716 4.739 0.112 4 2HB PCA 1 2HB GLP 1 -5.283 3.885 0.618 5 1HG PCA 1 1HG GLP 1 -6.229 3.702 -1.933 6 2HG PCA 1 2HG GLP 1 -4.486 3.636 -1.585 7 H ARG 2 H ARG 2 -4.523 5.832 2.577 8 HA ARG 2 HA ARG 2 -1.590 6.097 2.476 9 1HB ARG 2 2HB ARG 2 -1.827 6.248 4.968 10 2HB ARG 2 1HB ARG 2 -2.887 7.359 4.146 11 1HG ARG 2 2HG ARG 2 -4.808 5.817 4.464 12 2HG ARG 2 1HG ARG 2 -3.778 4.662 5.288 13 1HD ARG 2 2HD ARG 2 -3.241 6.387 7.018 14 2HD ARG 2 1HD ARG 2 -4.331 7.513 6.218 15 HE ARG 2 HE ARG 2 -5.095 5.265 7.894 16 1HH1 ARG 2 1HH1 ARG 2 -6.072 7.312 5.272 17 2HH1 ARG 2 2HH1 ARG 2 -7.761 7.053 5.557 18 1HH2 ARG 2 1HH2 ARG 2 -7.220 4.924 8.266 19 2HH2 ARG 2 2HH2 ARG 2 -8.422 5.682 7.275 20 H LEU 3 H LEU 3 -1.918 3.994 1.152 21 HA LEU 3 HA LEU 3 -2.162 1.516 2.644 22 1HB LEU 3 2HB LEU 3 -2.912 1.823 0.272 23 2HB LEU 3 1HB LEU 3 -1.270 2.140 -0.218 24 HG LEU 3 HG LEU 3 -0.651 -0.220 0.449 25 1HD1 LEU 3 1HD1 LEU 3 -2.424 -0.590 2.154 26 2HD1 LEU 3 2HD1 LEU 3 -2.470 -1.836 0.923 27 3HD1 LEU 3 3HD1 LEU 3 -3.649 -0.538 0.896 28 1HD2 LEU 3 1HD2 LEU 3 -2.960 -0.002 -1.515 29 2HD2 LEU 3 2HD2 LEU 3 -1.800 -1.319 -1.441 30 3HD2 LEU 3 3HD2 LEU 3 -1.268 0.294 -1.886 31 H CYS 4 H CYS 4 0.383 1.454 0.457 32 HA CYS 4 HA CYS 4 2.369 0.323 1.970 33 1HB CYS 4 2HB CYS 4 2.862 2.319 -0.211 34 2HB CYS 4 1HB CYS 4 3.913 1.052 0.303 35 H CYS 5 H CYS 5 2.158 3.718 1.201 36 HA CYS 5 HA CYS 5 4.403 4.435 2.908 37 1HB CYS 5 2HB CYS 5 3.658 5.461 0.674 38 2HB CYS 5 1HB CYS 5 2.395 6.258 1.557 39 H GLY 6 H GLY 6 1.083 4.040 3.410 40 1HA GLY 6 2HA GLY 6 0.910 5.889 5.704 41 2HA GLY 6 1HA GLY 6 -0.363 4.827 5.120 42 H PHE 7 H PHE 7 1.320 2.494 5.030 43 HA PHE 7 HA PHE 7 2.288 1.990 7.704 44 1HB PHE 7 2HB PHE 7 0.554 0.180 8.194 45 2HB PHE 7 1HB PHE 7 -0.045 1.819 8.245 46 HD1 PHE 7 HD1 PHE 7 -1.985 2.343 7.058 47 HD2 PHE 7 HD2 PHE 7 0.257 -1.062 5.850 48 HE1 PHE 7 HE1 PHE 7 -3.733 1.761 5.443 49 HE2 PHE 7 HE2 PHE 7 -1.493 -1.642 4.232 50 HZ PHE 7 HZ PHE 7 -3.492 -0.233 4.027 51 HA HYP 8 HA HYP 8 4.913 -0.648 5.687 52 1HB HYP 8 1HB HYP 8 6.184 -0.528 7.567 53 2HB HYP 8 2HB HYP 8 5.828 -2.236 7.662 54 1HD HYP 8 1HD1 HYP 8 4.013 1.043 8.671 55 2HD HYP 8 2HD1 HYP 8 2.661 -0.050 9.034 56 HOD HYP 8 HD2 HYP 8 4.792 -0.219 10.633 57 HG HYP 8 HG HYP 8 4.022 -1.918 9.135 58 H LYS 9 H LYS 9 1.990 -1.831 6.682 59 HA LYS 9 HA LYS 9 2.250 -4.647 6.369 60 1HB LYS 9 2HB LYS 9 -0.206 -3.014 5.580 61 2HB LYS 9 1HB LYS 9 -0.149 -4.692 6.038 62 1HG LYS 9 2HG LYS 9 0.548 -4.138 8.323 63 2HG LYS 9 1HG LYS 9 0.586 -2.427 7.931 64 1HD LYS 9 2HD LYS 9 -1.866 -2.543 7.355 65 2HD LYS 9 1HD LYS 9 -1.875 -4.229 7.838 66 1HE LYS 9 2HE LYS 9 -2.683 -2.802 9.687 67 2HE LYS 9 1HE LYS 9 -1.169 -3.567 10.144 68 1HZ LYS 9 1HZ LYS 9 0.006 -1.604 9.812 69 2HZ LYS 9 2HZ LYS 9 -1.416 -1.115 10.602 70 3HZ LYS 9 3HZ LYS 9 -1.249 -0.879 8.929 71 H SER 10 H SER 10 1.651 -2.006 3.997 72 HA SER 10 HA SER 10 1.688 -4.050 1.837 73 1HB SER 10 2HB SER 10 1.020 -1.084 1.857 74 2HB SER 10 1HB SER 10 0.933 -2.113 0.417 75 HG SER 10 HG SER 10 -0.327 -2.548 2.921 76 H CYS 11 H CYS 11 3.555 -1.420 3.069 77 HA CYS 11 HA CYS 11 5.344 -0.568 1.291 78 1HB CYS 11 2HB CYS 11 5.296 0.022 3.593 79 2HB CYS 11 1HB CYS 11 5.890 -1.549 4.046 80 H ARG 12 H ARG 12 5.509 -3.890 2.353 81 HA ARG 12 HA ARG 12 8.220 -4.335 1.363 82 1HB ARG 12 2HB ARG 12 7.217 -5.517 3.309 83 2HB ARG 12 1HB ARG 12 6.044 -6.263 2.247 84 1HG ARG 12 2HG ARG 12 7.889 -7.481 1.063 85 2HG ARG 12 1HG ARG 12 9.068 -6.682 2.089 86 1HD ARG 12 2HD ARG 12 8.546 -8.962 2.924 87 2HD ARG 12 1HD ARG 12 7.964 -7.766 4.080 88 HE ARG 12 HE ARG 12 5.901 -8.378 2.177 89 1HH1 ARG 12 1HH1 ARG 12 7.592 -9.663 4.915 90 2HH1 ARG 12 2HH1 ARG 12 6.266 -10.663 5.407 91 1HH2 ARG 12 1HH2 ARG 12 4.210 -9.634 2.783 92 2HH2 ARG 12 2HH2 ARG 12 4.323 -10.647 4.185 93 H SER 13 H SER 13 5.497 -3.786 -0.339 94 HA SER 13 HA SER 13 5.808 -5.915 -2.351 95 1HB SER 13 2HB SER 13 3.523 -5.185 -1.738 96 2HB SER 13 1HB SER 13 3.895 -3.541 -2.269 97 HG SER 13 HG SER 13 4.441 -5.653 -4.011 98 H ARG 14 H ARG 14 6.094 -5.537 -4.529 99 HA ARG 14 HA ARG 14 8.266 -3.762 -5.206 100 1HB ARG 14 2HB ARG 14 7.876 -5.966 -6.322 101 2HB ARG 14 1HB ARG 14 6.357 -5.377 -6.970 102 1HG ARG 14 2HG ARG 14 7.577 -3.647 -8.284 103 2HG ARG 14 1HG ARG 14 9.103 -4.199 -7.611 104 1HD ARG 14 2HD ARG 14 8.762 -6.427 -8.636 105 2HD ARG 14 1HD ARG 14 7.202 -5.928 -9.265 106 HE ARG 14 HE ARG 14 9.852 -4.800 -10.097 107 1HH1 ARG 14 1HH1 ARG 14 6.470 -5.371 -10.749 108 2HH1 ARG 14 2HH1 ARG 14 6.595 -4.777 -12.365 109 1HH2 ARG 14 1HH2 ARG 14 9.987 -4.055 -12.126 110 2HH2 ARG 14 2HH2 ARG 14 8.594 -4.024 -13.156 111 H GLN 15 H GLN 15 4.808 -3.762 -5.476 112 HA GLN 15 HA GLN 15 4.487 -1.456 -7.168 113 1HB GLN 15 2HB GLN 15 2.706 -3.168 -6.770 114 2HB GLN 15 1HB GLN 15 2.616 -2.686 -5.087 115 1HG GLN 15 2HG GLN 15 1.877 -0.393 -5.782 116 2HG GLN 15 1HG GLN 15 1.984 -0.879 -7.472 117 1HE2 GLN 15 1HE2 GLN 15 0.386 -1.825 -4.393 118 2HE2 GLN 15 2HE2 GLN 15 -1.033 -2.397 -5.128 119 H CYS 16 H CYS 16 5.118 -2.004 -3.833 120 HA CYS 16 HA CYS 16 4.538 0.729 -2.970 121 1HB CYS 16 2HB CYS 16 5.751 -1.587 -1.486 122 2HB CYS 16 1HB CYS 16 5.379 -0.045 -0.799 123 H LYS 17 H LYS 17 7.222 -1.022 -4.150 124 HA LYS 17 HA LYS 17 9.409 0.140 -2.891 125 1HB LYS 17 2HB LYS 17 9.569 -1.716 -4.493 126 2HB LYS 17 1HB LYS 17 9.153 -0.663 -5.821 127 1HG LYS 17 2HG LYS 17 11.565 -1.034 -5.780 128 2HG LYS 17 1HG LYS 17 11.236 0.654 -5.457 129 1HD LYS 17 2HD LYS 17 11.522 0.233 -2.997 130 2HD LYS 17 1HD LYS 17 11.831 -1.462 -3.328 131 1HE LYS 17 2HE LYS 17 13.515 0.874 -4.336 132 2HE LYS 17 1HE LYS 17 13.943 -0.197 -3.011 133 1HZ LYS 17 1HZ LYS 17 13.773 -0.799 -5.882 134 2HZ LYS 17 2HZ LYS 17 13.645 -2.041 -4.730 135 3HZ LYS 17 3HZ LYS 17 15.048 -1.086 -4.796 136 HA HYP 18 HA HYP 18 9.462 3.865 -5.906 137 1HB HYP 18 1HB HYP 18 8.534 3.264 -7.897 138 2HB HYP 18 2HB HYP 18 7.375 4.486 -7.433 139 1HD HYP 18 1HD1 HYP 18 7.756 0.641 -6.624 140 2HD HYP 18 2HD1 HYP 18 6.528 1.087 -5.427 141 HOD HYP 18 HD2 HYP 18 7.241 1.453 -8.583 142 HG HYP 18 HG HYP 18 5.849 2.920 -6.590 143 H HIS 19 H HIS 19 7.488 3.292 -3.389 144 HA HIS 19 HA HIS 19 6.116 5.883 -3.282 145 1HB HIS 19 2HB HIS 19 6.397 3.647 -1.234 146 2HB HIS 19 1HB HIS 19 5.449 5.102 -0.971 147 HD1 HIS 19 HD1 HIS 19 3.138 4.200 -1.205 148 HD2 HIS 19 HD2 HIS 19 5.421 2.944 -4.346 149 HE1 HIS 19 HE1 HIS 19 1.605 3.076 -2.776 150 H ARG 20 H ARG 20 6.483 7.498 -1.822 151 HA ARG 20 HA ARG 20 9.201 8.250 -1.400 152 1HB ARG 20 2HB ARG 20 6.638 9.355 -0.179 153 2HB ARG 20 1HB ARG 20 8.198 10.125 -0.026 154 1HG ARG 20 2HG ARG 20 6.916 11.216 -1.807 155 2HG ARG 20 1HG ARG 20 8.318 10.427 -2.490 156 1HD ARG 20 2HD ARG 20 6.932 8.582 -3.339 157 2HD ARG 20 1HD ARG 20 5.500 9.247 -2.547 158 HE ARG 20 HE ARG 20 6.547 11.266 -4.207 159 1HH1 ARG 20 1HH1 ARG 20 5.289 8.047 -4.498 160 2HH1 ARG 20 2HH1 ARG 20 4.675 8.309 -6.095 161 1HH2 ARG 20 1HH2 ARG 20 5.776 11.616 -6.236 162 2HH2 ARG 20 2HH2 ARG 20 4.955 10.354 -7.093 163 H CYS 21 H CYS 21 7.046 6.404 0.510 164 HA CYS 21 HA CYS 21 8.698 6.677 2.965 165 1HB CYS 21 2HB CYS 21 6.230 5.055 2.475 166 2HB CYS 21 1HB CYS 21 6.992 5.244 4.019 167 H CY3 22 H CY3 22 8.257 4.538 0.312 168 HA CY3 22 HA CY3 22 10.102 2.593 1.585 169 1HB CY3 22 1HB CY3 22 8.556 0.745 0.811 170 2HB CY3 22 2HB CY3 22 7.399 1.964 0.337 171 1HN1 CY3 22 1H CY3 22 10.580 4.583 -0.386 172 2HN1 CY3 22 2H CY3 22 10.997 3.803 -1.827
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