![]() |
NMR Restraints Grid |
![]() |
Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
![]() |
643513 |
6my2 ![]() ![]() |
30535 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H PCA 1 H PCA 1 1.644 -0.009 -0.510 2 HA PCA 1 HA PCA 1 0.716 2.037 -0.476 3 HB2 PCA 1 HB2 PCA 1 -1.837 1.784 0.606 4 HB3 PCA 1 HB3 PCA 1 -1.504 1.286 -1.061 5 HG2 PCA 1 HG2 PCA 1 -1.487 -0.460 1.459 6 HG3 PCA 1 HG3 PCA 1 -2.223 -0.819 -0.119 7 H CYS 2 H CYS 2 2.449 1.994 1.023 8 HA CYS 2 HA CYS 2 1.564 2.437 3.800 9 HB2 CYS 2 HB2 CYS 2 4.269 1.388 2.945 10 HB3 CYS 2 HB3 CYS 2 3.686 1.582 4.595 11 H ARG 3 H ARG 3 2.592 4.108 4.956 12 HA ARG 3 HA ARG 3 4.119 6.003 3.296 13 HB2 ARG 3 HB2 ARG 3 3.008 7.810 4.688 14 HB3 ARG 3 HB3 ARG 3 1.977 6.983 3.527 15 HG2 ARG 3 HG2 ARG 3 1.100 5.573 5.340 16 HG3 ARG 3 HG3 ARG 3 2.096 6.466 6.490 17 HD2 ARG 3 HD2 ARG 3 -0.118 7.368 6.566 18 HD3 ARG 3 HD3 ARG 3 0.929 8.549 5.780 19 HE ARG 3 HE ARG 3 -0.273 6.909 3.832 20 HH11 ARG 3 HH11 ARG 3 -1.051 9.443 6.088 21 HH12 ARG 3 HH12 ARG 3 -2.366 10.060 5.142 22 HH21 ARG 3 HH21 ARG 3 -2.001 7.711 2.578 23 HH22 ARG 3 HH22 ARG 3 -2.906 9.074 3.146 24 H ARG 4 H ARG 4 5.554 7.429 4.475 25 HA ARG 4 HA ARG 4 6.567 6.160 6.929 26 HB2 ARG 4 HB2 ARG 4 7.998 6.381 4.767 27 HB3 ARG 4 HB3 ARG 4 8.159 8.066 5.245 28 HG2 ARG 4 HG2 ARG 4 8.874 7.014 7.541 29 HG3 ARG 4 HG3 ARG 4 9.246 5.616 6.530 30 HD2 ARG 4 HD2 ARG 4 11.226 6.949 6.733 31 HD3 ARG 4 HD3 ARG 4 10.618 7.104 5.085 32 HE ARG 4 HE ARG 4 9.524 9.204 6.489 33 HH11 ARG 4 HH11 ARG 4 12.723 8.064 5.723 34 HH12 ARG 4 HH12 ARG 4 13.431 9.646 5.735 35 HH21 ARG 4 HH21 ARG 4 10.444 11.291 6.508 36 HH22 ARG 4 HH22 ARG 4 12.134 11.480 6.182 37 H LEU 5 H LEU 5 5.921 7.201 8.695 38 HA LEU 5 HA LEU 5 6.051 10.142 8.703 39 HB2 LEU 5 HB2 LEU 5 3.714 9.275 8.622 40 HB3 LEU 5 HB3 LEU 5 4.009 8.477 10.166 41 HG LEU 5 HG LEU 5 4.435 10.737 11.157 42 HD11 LEU 5 HD11 LEU 5 4.413 12.613 9.952 43 HD12 LEU 5 HD12 LEU 5 2.977 12.126 9.053 44 HD13 LEU 5 HD13 LEU 5 4.569 11.564 8.543 45 HD21 LEU 5 HD21 LEU 5 1.879 9.670 10.190 46 HD22 LEU 5 HD22 LEU 5 1.848 11.378 10.627 47 HD23 LEU 5 HD23 LEU 5 2.363 10.174 11.810 48 H CYS 6 H CYS 6 7.017 11.075 10.432 49 HA CYS 6 HA CYS 6 7.988 9.266 12.547 50 HB2 CYS 6 HB2 CYS 6 9.304 11.792 11.529 51 HB3 CYS 6 HB3 CYS 6 9.946 10.706 12.757 52 H TYR 7 H TYR 7 7.276 9.661 14.531 53 HA TYR 7 HA TYR 7 6.444 12.396 15.222 54 HB2 TYR 7 HB2 TYR 7 4.596 10.525 14.742 55 HB3 TYR 7 HB3 TYR 7 4.938 10.128 16.422 56 HD1 TYR 7 HD1 TYR 7 4.587 13.337 14.527 57 HD2 TYR 7 HD2 TYR 7 3.320 10.969 17.827 58 HE1 TYR 7 HE1 TYR 7 3.098 15.155 15.252 59 HE2 TYR 7 HE2 TYR 7 1.826 12.780 18.561 60 HH TYR 7 HH TYR 7 1.793 15.380 18.239 61 H LYS 8 H LYS 8 7.021 13.098 17.215 62 HA LYS 8 HA LYS 8 8.255 13.209 19.127 63 HB2 LYS 8 HB2 LYS 8 7.115 10.430 19.480 64 HB3 LYS 8 HB3 LYS 8 7.867 11.382 20.754 65 HG2 LYS 8 HG2 LYS 8 6.119 13.088 20.484 66 HG3 LYS 8 HG3 LYS 8 5.351 12.082 19.254 67 HD2 LYS 8 HD2 LYS 8 5.868 11.181 22.084 68 HD3 LYS 8 HD3 LYS 8 4.346 11.888 21.539 69 HE2 LYS 8 HE2 LYS 8 4.438 10.036 19.722 70 HE3 LYS 8 HE3 LYS 8 5.585 9.262 20.814 71 HZ1 LYS 8 HZ1 LYS 8 2.801 10.050 21.482 72 HZ2 LYS 8 HZ2 LYS 8 3.901 9.356 22.562 73 HZ3 LYS 8 HZ3 LYS 8 3.355 8.472 21.227 74 H GLN 9 H GLN 9 9.759 12.515 16.895 75 HA GLN 9 HA GLN 9 11.831 11.767 16.327 76 HB2 GLN 9 HB2 GLN 9 12.214 10.992 19.214 77 HB3 GLN 9 HB3 GLN 9 13.446 11.432 18.039 78 HG2 GLN 9 HG2 GLN 9 12.581 13.724 18.006 79 HG3 GLN 9 HG3 GLN 9 11.376 13.275 19.212 80 HE21 GLN 9 HE21 GLN 9 11.915 14.112 21.090 81 HE22 GLN 9 HE22 GLN 9 13.498 14.137 21.780 82 H ARG 10 H ARG 10 9.608 9.994 16.131 83 HA ARG 10 HA ARG 10 11.058 7.454 16.173 84 HB2 ARG 10 HB2 ARG 10 9.660 7.533 18.219 85 HB3 ARG 10 HB3 ARG 10 8.237 7.763 17.212 86 HG2 ARG 10 HG2 ARG 10 8.214 5.496 17.724 87 HG3 ARG 10 HG3 ARG 10 8.897 5.557 16.098 88 HD2 ARG 10 HD2 ARG 10 10.707 5.618 18.474 89 HD3 ARG 10 HD3 ARG 10 10.016 4.086 17.942 90 HE ARG 10 HE ARG 10 11.205 5.508 15.782 91 HH11 ARG 10 HH11 ARG 10 11.926 3.503 18.536 92 HH12 ARG 10 HH12 ARG 10 13.406 2.896 17.870 93 HH21 ARG 10 HH21 ARG 10 13.152 4.715 14.895 94 HH22 ARG 10 HH22 ARG 10 14.103 3.587 15.800 95 H CYS 11 H CYS 11 11.035 6.664 14.184 96 HA CYS 11 HA CYS 11 8.849 7.416 12.377 97 HB2 CYS 11 HB2 CYS 11 11.554 6.216 11.743 98 HB3 CYS 11 HB3 CYS 11 10.358 6.742 10.563 99 H VAL 12 H VAL 12 7.466 5.956 11.558 100 HA VAL 12 HA VAL 12 8.073 3.106 11.758 101 HB VAL 12 HB VAL 12 5.767 2.670 12.674 102 HG11 VAL 12 HG11 VAL 12 6.434 2.915 14.953 103 HG12 VAL 12 HG12 VAL 12 7.884 2.574 14.007 104 HG13 VAL 12 HG13 VAL 12 7.548 4.219 14.546 105 HG21 VAL 12 HG21 VAL 12 4.830 4.890 12.173 106 HG22 VAL 12 HG22 VAL 12 4.637 4.454 13.871 107 HG23 VAL 12 HG23 VAL 12 5.890 5.598 13.392 108 H THR 13 H THR 13 6.954 1.815 10.294 109 HA THR 13 HA THR 13 5.879 3.244 8.010 110 HB THR 13 HB THR 13 5.999 0.255 8.144 111 HG1 THR 13 HG1 THR 13 8.278 1.781 7.447 112 HG21 THR 13 HG21 THR 13 6.933 0.844 5.753 113 HG22 THR 13 HG22 THR 13 6.132 2.385 6.059 114 HG23 THR 13 HG23 THR 13 5.201 0.887 6.082 115 H TYR 14 H TYR 14 3.788 3.614 7.733 116 HA TYR 14 HA TYR 14 1.854 1.920 9.166 117 HB2 TYR 14 HB2 TYR 14 1.724 4.795 8.265 118 HB3 TYR 14 HB3 TYR 14 0.290 3.899 8.755 119 HD1 TYR 14 HD1 TYR 14 2.212 6.340 9.914 120 HD2 TYR 14 HD2 TYR 14 1.137 2.385 11.058 121 HE1 TYR 14 HE1 TYR 14 2.672 6.901 12.264 122 HE2 TYR 14 HE2 TYR 14 1.593 2.936 13.412 123 HH TYR 14 HH TYR 14 1.827 4.761 14.864 124 H CYS 15 H CYS 15 0.571 0.637 8.021 125 HA CYS 15 HA CYS 15 0.224 1.202 5.149 126 HB2 CYS 15 HB2 CYS 15 0.313 -1.508 6.492 127 HB3 CYS 15 HB3 CYS 15 0.096 -1.213 4.770 128 H ARG 16 H ARG 16 -1.803 1.240 4.354 129 HA ARG 16 HA ARG 16 -3.991 1.145 6.237 130 HB2 ARG 16 HB2 ARG 16 -3.951 1.728 3.270 131 HB3 ARG 16 HB3 ARG 16 -5.358 1.894 4.312 132 HG2 ARG 16 HG2 ARG 16 -3.943 3.519 5.676 133 HG3 ARG 16 HG3 ARG 16 -2.840 3.519 4.299 134 HD2 ARG 16 HD2 ARG 16 -5.742 4.331 4.319 135 HD3 ARG 16 HD3 ARG 16 -4.343 5.377 4.081 136 HE ARG 16 HE ARG 16 -4.231 3.462 2.092 137 HH11 ARG 16 HH11 ARG 16 -6.418 5.974 3.105 138 HH12 ARG 16 HH12 ARG 16 -7.025 6.269 1.510 139 HH21 ARG 16 HH21 ARG 16 -5.023 3.841 -0.013 140 HH22 ARG 16 HH22 ARG 16 -6.232 5.055 -0.263 141 H GLY 17 H GLY 17 -5.208 -0.580 6.632 142 HA2 GLY 17 HA2 GLY 17 -6.182 -2.336 4.653 143 HA3 GLY 17 HA3 GLY 17 -4.800 -3.080 5.443 144 H ARG 18 H ARG 18 -5.706 -4.652 6.640 145 HA ARG 18 HA ARG 18 -8.156 -4.216 8.099 146 HB2 ARG 18 HB2 ARG 18 -7.403 -6.408 7.010 147 HB3 ARG 18 HB3 ARG 18 -6.317 -6.584 8.382 148 HG2 ARG 18 HG2 ARG 18 -8.126 -7.796 9.087 149 HG3 ARG 18 HG3 ARG 18 -8.490 -6.214 9.780 150 HD2 ARG 18 HD2 ARG 18 -10.504 -6.698 8.810 151 HD3 ARG 18 HD3 ARG 18 -9.713 -5.860 7.476 152 HE ARG 18 HE ARG 18 -9.190 -8.631 7.328 153 HH11 ARG 18 HH11 ARG 18 -11.734 -6.305 6.839 154 HH12 ARG 18 HH12 ARG 18 -12.555 -7.259 5.649 155 HH21 ARG 18 HH21 ARG 18 -10.262 -9.896 5.762 156 HH22 ARG 18 HH22 ARG 18 -11.718 -9.302 5.037 157 HN1 NH2 19 H1 NH2 19 -4.839 -5.127 9.058 158 HN2 NH2 19 H2 NH2 19 -4.857 -4.433 10.618 Start of MODEL 2 1 H PCA 1 H PCA 1 3.097 0.622 -1.393 2 HA PCA 1 HA PCA 1 1.647 2.284 -0.968 3 HB2 PCA 1 HB2 PCA 1 -0.768 1.119 -0.211 4 HB3 PCA 1 HB3 PCA 1 -0.271 1.156 -1.911 5 HG2 PCA 1 HG2 PCA 1 0.160 -1.096 0.125 6 HG3 PCA 1 HG3 PCA 1 -0.413 -1.229 -1.554 7 H CYS 2 H CYS 2 2.933 2.806 0.646 8 HA CYS 2 HA CYS 2 1.985 2.180 3.345 9 HB2 CYS 2 HB2 CYS 2 4.865 2.014 2.439 10 HB3 CYS 2 HB3 CYS 2 4.356 2.005 4.124 11 H ARG 3 H ARG 3 3.061 3.684 4.980 12 HA ARG 3 HA ARG 3 3.582 6.322 3.789 13 HB2 ARG 3 HB2 ARG 3 1.891 5.898 6.254 14 HB3 ARG 3 HB3 ARG 3 2.162 7.404 5.388 15 HG2 ARG 3 HG2 ARG 3 1.071 6.147 3.393 16 HG3 ARG 3 HG3 ARG 3 0.440 5.083 4.652 17 HD2 ARG 3 HD2 ARG 3 0.151 8.066 4.816 18 HD3 ARG 3 HD3 ARG 3 -1.001 7.074 3.923 19 HE ARG 3 HE ARG 3 -0.543 6.188 6.621 20 HH11 ARG 3 HH11 ARG 3 -2.398 8.302 4.568 21 HH12 ARG 3 HH12 ARG 3 -3.731 8.414 5.669 22 HH21 ARG 3 HH21 ARG 3 -2.293 6.328 8.078 23 HH22 ARG 3 HH22 ARG 3 -3.670 7.291 7.664 24 H ARG 4 H ARG 4 5.225 7.442 4.678 25 HA ARG 4 HA ARG 4 6.538 6.249 7.028 26 HB2 ARG 4 HB2 ARG 4 7.921 6.180 5.029 27 HB3 ARG 4 HB3 ARG 4 7.699 7.907 4.784 28 HG2 ARG 4 HG2 ARG 4 8.927 8.389 6.810 29 HG3 ARG 4 HG3 ARG 4 9.084 6.664 7.150 30 HD2 ARG 4 HD2 ARG 4 10.612 6.334 5.454 31 HD3 ARG 4 HD3 ARG 4 10.066 7.744 4.547 32 HE ARG 4 HE ARG 4 11.218 8.516 7.020 33 HH11 ARG 4 HH11 ARG 4 12.033 7.383 3.831 34 HH12 ARG 4 HH12 ARG 4 13.597 8.127 3.824 35 HH21 ARG 4 HH21 ARG 4 13.275 9.501 7.024 36 HH22 ARG 4 HH22 ARG 4 14.303 9.331 5.642 37 H LEU 5 H LEU 5 5.810 7.338 8.765 38 HA LEU 5 HA LEU 5 6.102 10.266 8.734 39 HB2 LEU 5 HB2 LEU 5 3.704 9.182 8.762 40 HB3 LEU 5 HB3 LEU 5 4.060 8.970 10.475 41 HG LEU 5 HG LEU 5 4.147 11.635 9.069 42 HD11 LEU 5 HD11 LEU 5 1.913 11.323 8.930 43 HD12 LEU 5 HD12 LEU 5 1.978 11.806 10.625 44 HD13 LEU 5 HD13 LEU 5 1.891 10.097 10.198 45 HD21 LEU 5 HD21 LEU 5 3.672 12.131 11.675 46 HD22 LEU 5 HD22 LEU 5 5.285 12.087 10.961 47 HD23 LEU 5 HD23 LEU 5 4.655 10.671 11.806 48 H CYS 6 H CYS 6 7.244 11.121 10.368 49 HA CYS 6 HA CYS 6 8.056 9.312 12.548 50 HB2 CYS 6 HB2 CYS 6 9.558 11.693 11.439 51 HB3 CYS 6 HB3 CYS 6 10.123 10.607 12.704 52 H TYR 7 H TYR 7 7.400 9.818 14.526 53 HA TYR 7 HA TYR 7 6.810 12.630 15.154 54 HB2 TYR 7 HB2 TYR 7 4.800 10.916 14.711 55 HB3 TYR 7 HB3 TYR 7 5.097 10.548 16.405 56 HD1 TYR 7 HD1 TYR 7 5.026 13.698 14.385 57 HD2 TYR 7 HD2 TYR 7 3.580 11.589 17.785 58 HE1 TYR 7 HE1 TYR 7 3.708 15.668 15.039 59 HE2 TYR 7 HE2 TYR 7 2.257 13.555 18.449 60 HH TYR 7 HH TYR 7 2.330 16.034 18.075 61 H LYS 8 H LYS 8 7.451 13.315 17.133 62 HA LYS 8 HA LYS 8 8.685 13.349 19.048 63 HB2 LYS 8 HB2 LYS 8 7.303 10.688 19.451 64 HB3 LYS 8 HB3 LYS 8 8.130 11.599 20.708 65 HG2 LYS 8 HG2 LYS 8 6.476 13.499 19.983 66 HG3 LYS 8 HG3 LYS 8 5.530 12.142 19.368 67 HD2 LYS 8 HD2 LYS 8 6.610 12.196 22.173 68 HD3 LYS 8 HD3 LYS 8 5.054 12.918 21.755 69 HE2 LYS 8 HE2 LYS 8 5.731 10.078 21.047 70 HE3 LYS 8 HE3 LYS 8 5.058 10.508 22.618 71 HZ1 LYS 8 HZ1 LYS 8 3.222 11.622 21.326 72 HZ2 LYS 8 HZ2 LYS 8 3.242 9.932 21.274 73 HZ3 LYS 8 HZ3 LYS 8 3.808 10.826 19.954 74 H GLN 9 H GLN 9 10.128 12.492 16.839 75 HA GLN 9 HA GLN 9 12.120 11.544 16.285 76 HB2 GLN 9 HB2 GLN 9 12.429 10.810 19.193 77 HB3 GLN 9 HB3 GLN 9 13.699 11.096 18.010 78 HG2 GLN 9 HG2 GLN 9 11.914 13.092 19.352 79 HG3 GLN 9 HG3 GLN 9 13.674 13.000 19.365 80 HE21 GLN 9 HE21 GLN 9 11.315 14.847 18.317 81 HE22 GLN 9 HE22 GLN 9 11.966 15.422 16.823 82 H ARG 10 H ARG 10 9.750 9.970 16.128 83 HA ARG 10 HA ARG 10 10.969 7.313 16.228 84 HB2 ARG 10 HB2 ARG 10 9.562 7.604 18.271 85 HB3 ARG 10 HB3 ARG 10 8.170 7.861 17.227 86 HG2 ARG 10 HG2 ARG 10 8.246 5.639 16.422 87 HG3 ARG 10 HG3 ARG 10 9.836 5.363 17.138 88 HD2 ARG 10 HD2 ARG 10 7.592 6.142 18.928 89 HD3 ARG 10 HD3 ARG 10 7.623 4.497 18.294 90 HE ARG 10 HE ARG 10 10.133 5.266 19.410 91 HH11 ARG 10 HH11 ARG 10 6.938 4.132 20.201 92 HH12 ARG 10 HH12 ARG 10 7.429 3.387 21.687 93 HH21 ARG 10 HH21 ARG 10 10.791 4.290 21.364 94 HH22 ARG 10 HH22 ARG 10 9.620 3.478 22.348 95 H CYS 11 H CYS 11 10.872 6.482 14.259 96 HA CYS 11 HA CYS 11 8.750 7.374 12.438 97 HB2 CYS 11 HB2 CYS 11 11.335 5.942 11.794 98 HB3 CYS 11 HB3 CYS 11 10.192 6.603 10.629 99 H VAL 12 H VAL 12 7.352 5.970 11.484 100 HA VAL 12 HA VAL 12 7.708 3.099 11.889 101 HB VAL 12 HB VAL 12 5.327 2.874 12.627 102 HG11 VAL 12 HG11 VAL 12 6.933 2.565 14.306 103 HG12 VAL 12 HG12 VAL 12 7.349 4.280 14.346 104 HG13 VAL 12 HG13 VAL 12 5.799 3.731 14.987 105 HG21 VAL 12 HG21 VAL 12 4.488 5.024 11.884 106 HG22 VAL 12 HG22 VAL 12 4.242 4.849 13.622 107 HG23 VAL 12 HG23 VAL 12 5.555 5.857 13.013 108 H THR 13 H THR 13 7.017 1.914 10.204 109 HA THR 13 HA THR 13 5.946 3.321 7.905 110 HB THR 13 HB THR 13 6.473 0.366 7.964 111 HG1 THR 13 HG1 THR 13 8.412 0.998 8.678 112 HG21 THR 13 HG21 THR 13 5.455 1.422 5.965 113 HG22 THR 13 HG22 THR 13 7.034 0.710 5.635 114 HG23 THR 13 HG23 THR 13 6.876 2.456 5.822 115 H TYR 14 H TYR 14 3.822 3.583 7.730 116 HA TYR 14 HA TYR 14 2.025 1.569 8.869 117 HB2 TYR 14 HB2 TYR 14 1.590 4.422 7.985 118 HB3 TYR 14 HB3 TYR 14 0.263 3.346 8.410 119 HD1 TYR 14 HD1 TYR 14 1.692 6.021 9.665 120 HD2 TYR 14 HD2 TYR 14 1.315 1.921 10.736 121 HE1 TYR 14 HE1 TYR 14 1.974 6.620 12.033 122 HE2 TYR 14 HE2 TYR 14 1.594 2.509 13.108 123 HH TYR 14 HH TYR 14 2.301 5.828 14.107 124 H CYS 15 H CYS 15 1.394 0.021 7.529 125 HA CYS 15 HA CYS 15 0.852 0.730 4.720 126 HB2 CYS 15 HB2 CYS 15 1.725 -1.967 5.774 127 HB3 CYS 15 HB3 CYS 15 1.482 -1.529 4.087 128 H ARG 16 H ARG 16 -1.178 0.490 4.064 129 HA ARG 16 HA ARG 16 -3.188 -0.494 5.833 130 HB2 ARG 16 HB2 ARG 16 -4.748 0.012 4.013 131 HB3 ARG 16 HB3 ARG 16 -3.637 1.347 4.287 132 HG2 ARG 16 HG2 ARG 16 -2.267 0.486 2.379 133 HG3 ARG 16 HG3 ARG 16 -3.569 -0.660 2.051 134 HD2 ARG 16 HD2 ARG 16 -4.193 2.248 2.300 135 HD3 ARG 16 HD3 ARG 16 -3.478 1.640 0.808 136 HE ARG 16 HE ARG 16 -5.676 0.032 1.521 137 HH11 ARG 16 HH11 ARG 16 -4.932 3.216 0.324 138 HH12 ARG 16 HH12 ARG 16 -6.433 3.389 -0.525 139 HH21 ARG 16 HH21 ARG 16 -7.655 0.248 0.408 140 HH22 ARG 16 HH22 ARG 16 -7.982 1.701 -0.476 141 H GLY 17 H GLY 17 -3.872 -2.516 6.080 142 HA2 GLY 17 HA2 GLY 17 -4.188 -4.331 3.905 143 HA3 GLY 17 HA3 GLY 17 -2.768 -4.734 4.860 144 H ARG 18 H ARG 18 -3.655 -6.702 5.531 145 HA ARG 18 HA ARG 18 -6.190 -6.835 6.853 146 HB2 ARG 18 HB2 ARG 18 -4.802 -8.699 5.614 147 HB3 ARG 18 HB3 ARG 18 -4.088 -8.932 7.203 148 HG2 ARG 18 HG2 ARG 18 -7.049 -8.852 6.999 149 HG3 ARG 18 HG3 ARG 18 -6.204 -10.289 6.420 150 HD2 ARG 18 HD2 ARG 18 -5.182 -10.622 8.566 151 HD3 ARG 18 HD3 ARG 18 -5.813 -9.085 9.155 152 HE ARG 18 HE ARG 18 -7.812 -10.113 9.583 153 HH11 ARG 18 HH11 ARG 18 -5.931 -12.125 7.452 154 HH12 ARG 18 HH12 ARG 18 -7.028 -13.462 7.536 155 HH21 ARG 18 HH21 ARG 18 -9.263 -11.868 9.700 156 HH22 ARG 18 HH22 ARG 18 -8.923 -13.316 8.815 157 HN1 NH2 19 H1 NH2 19 -2.817 -7.102 7.974 158 HN2 NH2 19 H2 NH2 19 -3.089 -6.697 9.610 Start of MODEL 3 1 H PCA 1 H PCA 1 1.398 -0.997 -0.753 2 HA PCA 1 HA PCA 1 2.724 0.814 -0.668 3 HB2 PCA 1 HB2 PCA 1 1.080 3.062 -0.701 4 HB3 PCA 1 HB3 PCA 1 1.389 2.141 -2.183 5 HG2 PCA 1 HG2 PCA 1 -0.964 1.839 -0.240 6 HG3 PCA 1 HG3 PCA 1 -1.009 1.898 -2.017 7 H CYS 2 H CYS 2 3.240 2.434 0.853 8 HA CYS 2 HA CYS 2 1.817 2.298 3.411 9 HB2 CYS 2 HB2 CYS 2 4.811 1.958 3.206 10 HB3 CYS 2 HB3 CYS 2 3.817 1.823 4.652 11 H ARG 3 H ARG 3 3.030 3.858 5.021 12 HA ARG 3 HA ARG 3 3.850 6.284 3.578 13 HB2 ARG 3 HB2 ARG 3 2.477 7.661 5.046 14 HB3 ARG 3 HB3 ARG 3 1.477 6.498 4.186 15 HG2 ARG 3 HG2 ARG 3 1.266 5.131 6.130 16 HG3 ARG 3 HG3 ARG 3 2.457 6.099 7.001 17 HD2 ARG 3 HD2 ARG 3 0.155 6.628 7.680 18 HD3 ARG 3 HD3 ARG 3 0.975 8.014 6.962 19 HE ARG 3 HE ARG 3 -0.565 8.001 5.272 20 HH11 ARG 3 HH11 ARG 3 -0.691 4.951 6.946 21 HH12 ARG 3 HH12 ARG 3 -2.098 4.396 6.101 22 HH21 ARG 3 HH21 ARG 3 -2.418 7.281 4.152 23 HH22 ARG 3 HH22 ARG 3 -3.078 5.722 4.511 24 H ARG 4 H ARG 4 5.441 7.476 4.529 25 HA ARG 4 HA ARG 4 6.650 6.311 6.939 26 HB2 ARG 4 HB2 ARG 4 8.044 6.429 4.885 27 HB3 ARG 4 HB3 ARG 4 7.882 8.180 4.908 28 HG2 ARG 4 HG2 ARG 4 8.876 7.995 7.292 29 HG3 ARG 4 HG3 ARG 4 9.408 6.400 6.757 30 HD2 ARG 4 HD2 ARG 4 10.802 7.276 5.118 31 HD3 ARG 4 HD3 ARG 4 9.948 8.818 5.081 32 HE ARG 4 HE ARG 4 11.127 8.439 7.614 33 HH11 ARG 4 HH11 ARG 4 11.965 9.134 4.307 34 HH12 ARG 4 HH12 ARG 4 13.400 10.011 4.719 35 HH21 ARG 4 HH21 ARG 4 13.015 9.592 8.169 36 HH22 ARG 4 HH22 ARG 4 13.998 10.270 6.915 37 H LEU 5 H LEU 5 5.871 7.304 8.700 38 HA LEU 5 HA LEU 5 5.991 10.246 8.765 39 HB2 LEU 5 HB2 LEU 5 3.659 9.274 8.664 40 HB3 LEU 5 HB3 LEU 5 3.970 8.592 10.258 41 HG LEU 5 HG LEU 5 4.274 11.533 9.828 42 HD11 LEU 5 HD11 LEU 5 2.094 11.957 9.624 43 HD12 LEU 5 HD12 LEU 5 1.655 10.730 10.811 44 HD13 LEU 5 HD13 LEU 5 1.934 10.272 9.131 45 HD21 LEU 5 HD21 LEU 5 4.932 11.056 11.958 46 HD22 LEU 5 HD22 LEU 5 3.877 9.648 12.090 47 HD23 LEU 5 HD23 LEU 5 3.203 11.272 12.233 48 H CYS 6 H CYS 6 7.201 11.063 10.346 49 HA CYS 6 HA CYS 6 8.019 9.267 12.532 50 HB2 CYS 6 HB2 CYS 6 9.483 11.685 11.454 51 HB3 CYS 6 HB3 CYS 6 10.067 10.580 12.695 52 H TYR 7 H TYR 7 7.350 9.751 14.510 53 HA TYR 7 HA TYR 7 6.685 12.547 15.140 54 HB2 TYR 7 HB2 TYR 7 4.729 10.777 14.731 55 HB3 TYR 7 HB3 TYR 7 5.075 10.390 16.414 56 HD1 TYR 7 HD1 TYR 7 4.882 13.585 14.474 57 HD2 TYR 7 HD2 TYR 7 3.521 11.339 17.821 58 HE1 TYR 7 HE1 TYR 7 3.509 15.496 15.191 59 HE2 TYR 7 HE2 TYR 7 2.144 13.243 18.547 60 HH TYR 7 HH TYR 7 1.045 15.335 17.210 61 H LYS 8 H LYS 8 7.323 13.267 17.109 62 HA LYS 8 HA LYS 8 8.588 13.363 19.002 63 HB2 LYS 8 HB2 LYS 8 7.196 10.711 19.389 64 HB3 LYS 8 HB3 LYS 8 8.166 11.483 20.637 65 HG2 LYS 8 HG2 LYS 8 6.645 13.179 20.966 66 HG3 LYS 8 HG3 LYS 8 5.938 12.999 19.358 67 HD2 LYS 8 HD2 LYS 8 4.689 11.136 19.981 68 HD3 LYS 8 HD3 LYS 8 5.710 10.800 21.381 69 HE2 LYS 8 HE2 LYS 8 4.806 12.638 22.584 70 HE3 LYS 8 HE3 LYS 8 3.997 13.264 21.148 71 HZ1 LYS 8 HZ1 LYS 8 2.440 11.534 21.195 72 HZ2 LYS 8 HZ2 LYS 8 2.572 12.030 22.807 73 HZ3 LYS 8 HZ3 LYS 8 3.341 10.615 22.292 74 H GLN 9 H GLN 9 10.022 12.531 16.770 75 HA GLN 9 HA GLN 9 12.042 11.658 16.197 76 HB2 GLN 9 HB2 GLN 9 12.404 10.963 19.110 77 HB3 GLN 9 HB3 GLN 9 13.656 11.251 17.909 78 HG2 GLN 9 HG2 GLN 9 12.903 13.605 17.759 79 HG3 GLN 9 HG3 GLN 9 11.765 13.284 19.066 80 HE21 GLN 9 HE21 GLN 9 12.552 14.432 20.709 81 HE22 GLN 9 HE22 GLN 9 14.153 14.292 21.345 82 H ARG 10 H ARG 10 9.726 10.002 16.075 83 HA ARG 10 HA ARG 10 11.039 7.390 16.170 84 HB2 ARG 10 HB2 ARG 10 9.668 7.607 18.228 85 HB3 ARG 10 HB3 ARG 10 8.247 7.870 17.225 86 HG2 ARG 10 HG2 ARG 10 8.641 5.622 16.213 87 HG3 ARG 10 HG3 ARG 10 9.914 5.374 17.409 88 HD2 ARG 10 HD2 ARG 10 8.417 5.315 19.179 89 HD3 ARG 10 HD3 ARG 10 7.168 6.174 18.279 90 HE ARG 10 HE ARG 10 7.722 3.669 17.079 91 HH11 ARG 10 HH11 ARG 10 6.126 5.114 19.815 92 HH12 ARG 10 HH12 ARG 10 4.976 3.831 19.987 93 HH21 ARG 10 HH21 ARG 10 6.212 1.973 17.295 94 HH22 ARG 10 HH22 ARG 10 5.026 2.044 18.554 95 H CYS 11 H CYS 11 10.948 6.551 14.203 96 HA CYS 11 HA CYS 11 8.782 7.369 12.402 97 HB2 CYS 11 HB2 CYS 11 11.396 5.994 11.747 98 HB3 CYS 11 HB3 CYS 11 10.224 6.606 10.585 99 H VAL 12 H VAL 12 7.383 5.935 11.512 100 HA VAL 12 HA VAL 12 7.819 3.073 11.890 101 HB VAL 12 HB VAL 12 5.443 2.815 12.697 102 HG11 VAL 12 HG11 VAL 12 7.366 4.277 14.504 103 HG12 VAL 12 HG12 VAL 12 6.000 3.293 15.033 104 HG13 VAL 12 HG13 VAL 12 7.353 2.543 14.187 105 HG21 VAL 12 HG21 VAL 12 4.329 4.689 13.702 106 HG22 VAL 12 HG22 VAL 12 5.701 5.745 13.362 107 HG23 VAL 12 HG23 VAL 12 4.729 5.108 12.036 108 H THR 13 H THR 13 7.007 1.849 10.270 109 HA THR 13 HA THR 13 5.888 3.241 7.987 110 HB THR 13 HB THR 13 6.262 0.276 8.018 111 HG1 THR 13 HG1 THR 13 8.427 2.080 7.635 112 HG21 THR 13 HG21 THR 13 7.398 1.370 5.750 113 HG22 THR 13 HG22 THR 13 6.025 2.430 6.071 114 HG23 THR 13 HG23 THR 13 5.774 0.696 5.874 115 H TYR 14 H TYR 14 3.789 3.379 7.569 116 HA TYR 14 HA TYR 14 1.975 1.432 8.836 117 HB2 TYR 14 HB2 TYR 14 1.607 4.362 8.225 118 HB3 TYR 14 HB3 TYR 14 0.247 3.298 8.567 119 HD1 TYR 14 HD1 TYR 14 1.969 5.749 10.033 120 HD2 TYR 14 HD2 TYR 14 1.097 1.646 10.743 121 HE1 TYR 14 HE1 TYR 14 2.308 6.101 12.443 122 HE2 TYR 14 HE2 TYR 14 1.433 1.986 13.155 123 HH TYR 14 HH TYR 14 1.245 4.497 14.703 124 H CYS 15 H CYS 15 1.132 0.046 7.443 125 HA CYS 15 HA CYS 15 0.684 0.924 4.668 126 HB2 CYS 15 HB2 CYS 15 0.986 -1.927 5.621 127 HB3 CYS 15 HB3 CYS 15 0.993 -1.345 3.958 128 H ARG 16 H ARG 16 -1.319 0.841 3.836 129 HA ARG 16 HA ARG 16 -3.495 0.103 5.614 130 HB2 ARG 16 HB2 ARG 16 -3.408 1.478 2.930 131 HB3 ARG 16 HB3 ARG 16 -4.911 1.050 3.736 132 HG2 ARG 16 HG2 ARG 16 -2.858 2.692 5.154 133 HG3 ARG 16 HG3 ARG 16 -3.960 3.438 3.996 134 HD2 ARG 16 HD2 ARG 16 -5.867 2.556 5.265 135 HD3 ARG 16 HD3 ARG 16 -4.753 1.841 6.430 136 HE ARG 16 HE ARG 16 -4.217 4.587 6.226 137 HH11 ARG 16 HH11 ARG 16 -6.675 2.420 7.402 138 HH12 ARG 16 HH12 ARG 16 -7.228 3.506 8.633 139 HH21 ARG 16 HH21 ARG 16 -4.936 6.026 7.845 140 HH22 ARG 16 HH22 ARG 16 -6.238 5.557 8.883 141 H GLY 17 H GLY 17 -4.620 -1.732 5.490 142 HA2 GLY 17 HA2 GLY 17 -3.985 -3.599 3.332 143 HA3 GLY 17 HA3 GLY 17 -4.806 -3.990 4.836 144 H ARG 18 H ARG 18 -7.036 -3.638 5.021 145 HA ARG 18 HA ARG 18 -8.451 -3.818 2.520 146 HB2 ARG 18 HB2 ARG 18 -9.413 -3.821 5.385 147 HB3 ARG 18 HB3 ARG 18 -10.460 -4.056 3.992 148 HG2 ARG 18 HG2 ARG 18 -9.504 -6.124 3.474 149 HG3 ARG 18 HG3 ARG 18 -8.086 -5.818 4.479 150 HD2 ARG 18 HD2 ARG 18 -9.307 -7.285 5.784 151 HD3 ARG 18 HD3 ARG 18 -9.799 -5.716 6.421 152 HE ARG 18 HE ARG 18 -11.521 -6.645 4.336 153 HH11 ARG 18 HH11 ARG 18 -10.811 -6.897 7.735 154 HH12 ARG 18 HH12 ARG 18 -12.422 -7.365 8.170 155 HH21 ARG 18 HH21 ARG 18 -13.645 -7.261 4.896 156 HH22 ARG 18 HH22 ARG 18 -14.033 -7.572 6.554 157 HN1 NH2 19 H1 NH2 19 -10.720 -2.566 2.615 158 HN2 NH2 19 H2 NH2 19 -10.603 -0.869 2.768 Start of MODEL 4 1 H PCA 1 H PCA 1 0.440 -0.497 -0.359 2 HA PCA 1 HA PCA 1 2.023 1.088 -0.531 3 HB2 PCA 1 HB2 PCA 1 0.744 3.562 -0.471 4 HB3 PCA 1 HB3 PCA 1 0.715 2.559 -1.932 5 HG2 PCA 1 HG2 PCA 1 -1.382 2.685 0.300 6 HG3 PCA 1 HG3 PCA 1 -1.648 2.696 -1.458 7 H CYS 2 H CYS 2 3.103 2.370 0.878 8 HA CYS 2 HA CYS 2 2.020 2.478 3.618 9 HB2 CYS 2 HB2 CYS 2 4.903 1.971 2.862 10 HB3 CYS 2 HB3 CYS 2 4.217 1.946 4.483 11 H ARG 3 H ARG 3 2.818 4.176 4.969 12 HA ARG 3 HA ARG 3 3.975 6.442 3.485 13 HB2 ARG 3 HB2 ARG 3 1.772 6.522 5.555 14 HB3 ARG 3 HB3 ARG 3 2.570 7.942 4.889 15 HG2 ARG 3 HG2 ARG 3 1.217 5.957 3.104 16 HG3 ARG 3 HG3 ARG 3 0.305 7.230 3.917 17 HD2 ARG 3 HD2 ARG 3 2.137 8.793 2.927 18 HD3 ARG 3 HD3 ARG 3 2.415 7.455 1.813 19 HE ARG 3 HE ARG 3 0.236 9.286 1.772 20 HH11 ARG 3 HH11 ARG 3 1.123 5.988 1.096 21 HH12 ARG 3 HH12 ARG 3 -0.114 5.762 -0.095 22 HH21 ARG 3 HH21 ARG 3 -1.398 9.000 0.205 23 HH22 ARG 3 HH22 ARG 3 -1.546 7.477 -0.603 24 H ARG 4 H ARG 4 5.778 7.234 4.344 25 HA ARG 4 HA ARG 4 6.680 6.252 6.918 26 HB2 ARG 4 HB2 ARG 4 8.284 6.269 5.114 27 HB3 ARG 4 HB3 ARG 4 8.010 7.982 4.829 28 HG2 ARG 4 HG2 ARG 4 9.032 8.558 6.915 29 HG3 ARG 4 HG3 ARG 4 9.148 6.860 7.378 30 HD2 ARG 4 HD2 ARG 4 10.544 6.600 5.225 31 HD3 ARG 4 HD3 ARG 4 10.691 8.356 5.289 32 HE ARG 4 HE ARG 4 11.402 7.470 7.790 33 HH11 ARG 4 HH11 ARG 4 12.501 6.942 4.529 34 HH12 ARG 4 HH12 ARG 4 14.145 6.657 4.991 35 HH21 ARG 4 HH21 ARG 4 13.564 7.095 8.411 36 HH22 ARG 4 HH22 ARG 4 14.749 6.743 7.199 37 H LEU 5 H LEU 5 5.918 7.260 8.665 38 HA LEU 5 HA LEU 5 6.010 10.202 8.709 39 HB2 LEU 5 HB2 LEU 5 3.689 8.969 8.626 40 HB3 LEU 5 HB3 LEU 5 4.001 8.727 10.343 41 HG LEU 5 HG LEU 5 4.032 11.452 9.070 42 HD11 LEU 5 HD11 LEU 5 1.675 10.562 10.620 43 HD12 LEU 5 HD12 LEU 5 1.822 9.965 8.968 44 HD13 LEU 5 HD13 LEU 5 1.791 11.700 9.278 45 HD21 LEU 5 HD21 LEU 5 3.997 10.372 11.862 46 HD22 LEU 5 HD22 LEU 5 3.383 11.988 11.512 47 HD23 LEU 5 HD23 LEU 5 5.061 11.582 11.147 48 H CYS 6 H CYS 6 7.265 10.993 10.257 49 HA CYS 6 HA CYS 6 8.011 9.229 12.492 50 HB2 CYS 6 HB2 CYS 6 9.478 11.659 11.444 51 HB3 CYS 6 HB3 CYS 6 10.046 10.552 12.690 52 H TYR 7 H TYR 7 7.300 9.712 14.455 53 HA TYR 7 HA TYR 7 6.589 12.502 15.059 54 HB2 TYR 7 HB2 TYR 7 4.670 10.690 14.636 55 HB3 TYR 7 HB3 TYR 7 4.994 10.333 16.328 56 HD1 TYR 7 HD1 TYR 7 4.775 13.495 14.337 57 HD2 TYR 7 HD2 TYR 7 3.405 11.278 17.699 58 HE1 TYR 7 HE1 TYR 7 3.358 15.392 15.002 59 HE2 TYR 7 HE2 TYR 7 1.982 13.168 18.373 60 HH TYR 7 HH TYR 7 2.090 16.250 16.660 61 H LYS 8 H LYS 8 7.182 13.244 17.034 62 HA LYS 8 HA LYS 8 8.420 13.371 18.944 63 HB2 LYS 8 HB2 LYS 8 7.119 10.674 19.358 64 HB3 LYS 8 HB3 LYS 8 7.979 11.561 20.610 65 HG2 LYS 8 HG2 LYS 8 6.319 13.467 20.065 66 HG3 LYS 8 HG3 LYS 8 5.364 12.189 19.307 67 HD2 LYS 8 HD2 LYS 8 4.555 12.329 21.509 68 HD3 LYS 8 HD3 LYS 8 5.623 10.923 21.506 69 HE2 LYS 8 HE2 LYS 8 6.227 12.053 23.447 70 HE3 LYS 8 HE3 LYS 8 7.440 12.576 22.280 71 HZ1 LYS 8 HZ1 LYS 8 5.110 14.084 23.301 72 HZ2 LYS 8 HZ2 LYS 8 5.911 14.541 21.883 73 HZ3 LYS 8 HZ3 LYS 8 6.745 14.513 23.353 74 H GLN 9 H GLN 9 9.902 12.548 16.742 75 HA GLN 9 HA GLN 9 11.942 11.700 16.206 76 HB2 GLN 9 HB2 GLN 9 12.283 11.008 19.120 77 HB3 GLN 9 HB3 GLN 9 13.538 11.349 17.935 78 HG2 GLN 9 HG2 GLN 9 12.635 13.682 17.792 79 HG3 GLN 9 HG3 GLN 9 11.595 13.289 19.160 80 HE21 GLN 9 HE21 GLN 9 12.361 14.084 20.970 81 HE22 GLN 9 HE22 GLN 9 14.024 14.168 21.429 82 H ARG 10 H ARG 10 9.651 10.010 16.059 83 HA ARG 10 HA ARG 10 10.999 7.417 16.191 84 HB2 ARG 10 HB2 ARG 10 9.572 7.662 18.226 85 HB3 ARG 10 HB3 ARG 10 8.174 7.835 17.175 86 HG2 ARG 10 HG2 ARG 10 8.356 5.611 16.402 87 HG3 ARG 10 HG3 ARG 10 9.961 5.424 17.109 88 HD2 ARG 10 HD2 ARG 10 8.803 5.873 19.356 89 HD3 ARG 10 HD3 ARG 10 7.301 5.554 18.490 90 HE ARG 10 HE ARG 10 7.795 3.331 18.572 91 HH11 ARG 10 HH11 ARG 10 10.735 5.139 19.031 92 HH12 ARG 10 HH12 ARG 10 11.701 3.736 19.352 93 HH21 ARG 10 HH21 ARG 10 9.056 1.478 18.994 94 HH22 ARG 10 HH22 ARG 10 10.745 1.655 19.329 95 H CYS 11 H CYS 11 10.951 6.564 14.228 96 HA CYS 11 HA CYS 11 8.798 7.337 12.390 97 HB2 CYS 11 HB2 CYS 11 11.448 6.009 11.779 98 HB3 CYS 11 HB3 CYS 11 10.282 6.596 10.598 99 H VAL 12 H VAL 12 7.394 5.889 11.569 100 HA VAL 12 HA VAL 12 7.896 3.030 11.926 101 HB VAL 12 HB VAL 12 5.504 2.748 12.716 102 HG11 VAL 12 HG11 VAL 12 6.066 3.150 15.051 103 HG12 VAL 12 HG12 VAL 12 7.445 2.467 14.187 104 HG13 VAL 12 HG13 VAL 12 7.404 4.190 14.563 105 HG21 VAL 12 HG21 VAL 12 5.772 5.666 13.423 106 HG22 VAL 12 HG22 VAL 12 4.790 5.048 12.095 107 HG23 VAL 12 HG23 VAL 12 4.400 4.610 13.759 108 H THR 13 H THR 13 7.022 1.756 10.356 109 HA THR 13 HA THR 13 5.949 3.122 8.034 110 HB THR 13 HB THR 13 6.325 0.148 8.202 111 HG1 THR 13 HG1 THR 13 8.291 2.150 8.231 112 HG21 THR 13 HG21 THR 13 7.219 0.832 5.797 113 HG22 THR 13 HG22 THR 13 6.184 2.231 6.083 114 HG23 THR 13 HG23 THR 13 5.501 0.606 6.118 115 H TYR 14 H TYR 14 3.843 3.404 7.762 116 HA TYR 14 HA TYR 14 1.986 1.493 9.013 117 HB2 TYR 14 HB2 TYR 14 1.709 4.417 8.342 118 HB3 TYR 14 HB3 TYR 14 0.310 3.406 8.681 119 HD1 TYR 14 HD1 TYR 14 2.151 5.803 10.128 120 HD2 TYR 14 HD2 TYR 14 1.014 1.777 10.899 121 HE1 TYR 14 HE1 TYR 14 2.470 6.181 12.537 122 HE2 TYR 14 HE2 TYR 14 1.328 2.143 13.310 123 HH TYR 14 HH TYR 14 2.246 3.551 14.855 124 H CYS 15 H CYS 15 1.190 0.064 7.631 125 HA CYS 15 HA CYS 15 0.601 0.944 4.880 126 HB2 CYS 15 HB2 CYS 15 1.214 -1.888 5.728 127 HB3 CYS 15 HB3 CYS 15 1.099 -1.259 4.088 128 H ARG 16 H ARG 16 -1.445 0.801 4.218 129 HA ARG 16 HA ARG 16 -3.484 -0.047 6.035 130 HB2 ARG 16 HB2 ARG 16 -3.703 0.746 3.125 131 HB3 ARG 16 HB3 ARG 16 -5.042 0.596 4.255 132 HG2 ARG 16 HG2 ARG 16 -3.779 2.362 5.642 133 HG3 ARG 16 HG3 ARG 16 -2.892 2.669 4.148 134 HD2 ARG 16 HD2 ARG 16 -5.889 2.618 4.186 135 HD3 ARG 16 HD3 ARG 16 -5.001 4.068 4.654 136 HE ARG 16 HE ARG 16 -4.018 3.182 2.188 137 HH11 ARG 16 HH11 ARG 16 -6.914 4.541 3.563 138 HH12 ARG 16 HH12 ARG 16 -7.403 5.319 2.093 139 HH21 ARG 16 HH21 ARG 16 -4.651 4.202 0.249 140 HH22 ARG 16 HH22 ARG 16 -6.114 5.125 0.209 141 H GLY 17 H GLY 17 -4.334 -2.009 6.255 142 HA2 GLY 17 HA2 GLY 17 -4.666 -3.779 4.004 143 HA3 GLY 17 HA3 GLY 17 -3.439 -4.319 5.140 144 H ARG 18 H ARG 18 -6.708 -4.361 4.379 145 HA ARG 18 HA ARG 18 -8.572 -5.158 5.415 146 HB2 ARG 18 HB2 ARG 18 -6.572 -6.602 7.164 147 HB3 ARG 18 HB3 ARG 18 -8.261 -7.036 6.933 148 HG2 ARG 18 HG2 ARG 18 -7.704 -7.328 4.479 149 HG3 ARG 18 HG3 ARG 18 -6.010 -7.222 4.959 150 HD2 ARG 18 HD2 ARG 18 -7.856 -9.138 6.328 151 HD3 ARG 18 HD3 ARG 18 -7.145 -9.549 4.767 152 HE ARG 18 HE ARG 18 -5.133 -8.672 6.539 153 HH11 ARG 18 HH11 ARG 18 -7.251 -11.372 5.952 154 HH12 ARG 18 HH12 ARG 18 -6.182 -12.533 6.666 155 HH21 ARG 18 HH21 ARG 18 -3.717 -10.192 7.482 156 HH22 ARG 18 HH22 ARG 18 -4.173 -11.862 7.537 157 HN1 NH2 19 H1 NH2 19 -8.156 -2.673 6.212 158 HN2 NH2 19 H2 NH2 19 -8.432 -2.425 7.878 Start of MODEL 5 1 H PCA 1 H PCA 1 2.275 -0.611 -1.037 2 HA PCA 1 HA PCA 1 2.757 1.583 -1.019 3 HB2 PCA 1 HB2 PCA 1 0.343 2.973 -1.031 4 HB3 PCA 1 HB3 PCA 1 0.964 2.218 -2.509 5 HG2 PCA 1 HG2 PCA 1 -1.019 1.042 -0.488 6 HG3 PCA 1 HG3 PCA 1 -1.125 1.032 -2.263 7 H CYS 2 H CYS 2 3.384 2.542 0.667 8 HA CYS 2 HA CYS 2 1.804 2.446 3.146 9 HB2 CYS 2 HB2 CYS 2 4.799 2.056 3.035 10 HB3 CYS 2 HB3 CYS 2 3.755 1.912 4.447 11 H ARG 3 H ARG 3 2.935 3.950 4.843 12 HA ARG 3 HA ARG 3 3.884 6.394 3.512 13 HB2 ARG 3 HB2 ARG 3 1.709 6.207 5.601 14 HB3 ARG 3 HB3 ARG 3 2.473 7.713 5.108 15 HG2 ARG 3 HG2 ARG 3 1.175 5.929 3.088 16 HG3 ARG 3 HG3 ARG 3 0.219 7.051 4.057 17 HD2 ARG 3 HD2 ARG 3 1.994 8.794 3.282 18 HD3 ARG 3 HD3 ARG 3 2.314 7.622 2.004 19 HE ARG 3 HE ARG 3 -0.007 9.304 2.280 20 HH11 ARG 3 HH11 ARG 3 1.286 6.388 0.882 21 HH12 ARG 3 HH12 ARG 3 0.123 6.333 -0.401 22 HH21 ARG 3 HH21 ARG 3 -1.543 9.242 0.595 23 HH22 ARG 3 HH22 ARG 3 -1.485 7.957 -0.565 24 H ARG 4 H ARG 4 5.575 7.347 4.476 25 HA ARG 4 HA ARG 4 6.524 6.189 6.995 26 HB2 ARG 4 HB2 ARG 4 7.922 6.416 4.787 27 HB3 ARG 4 HB3 ARG 4 8.140 8.077 5.323 28 HG2 ARG 4 HG2 ARG 4 9.386 7.465 7.160 29 HG3 ARG 4 HG3 ARG 4 8.718 5.832 7.199 30 HD2 ARG 4 HD2 ARG 4 9.996 5.187 5.289 31 HD3 ARG 4 HD3 ARG 4 10.503 6.850 4.999 32 HE ARG 4 HE ARG 4 11.325 6.003 7.568 33 HH11 ARG 4 HH11 ARG 4 12.054 5.599 4.189 34 HH12 ARG 4 HH12 ARG 4 13.725 5.231 4.460 35 HH21 ARG 4 HH21 ARG 4 13.524 5.521 7.938 36 HH22 ARG 4 HH22 ARG 4 14.560 5.186 6.593 37 H LEU 5 H LEU 5 5.875 7.252 8.749 38 HA LEU 5 HA LEU 5 6.054 10.190 8.736 39 HB2 LEU 5 HB2 LEU 5 3.713 9.492 8.652 40 HB3 LEU 5 HB3 LEU 5 3.952 8.507 10.094 41 HG LEU 5 HG LEU 5 4.508 11.427 10.269 42 HD11 LEU 5 HD11 LEU 5 2.464 11.804 9.354 43 HD12 LEU 5 HD12 LEU 5 1.958 11.456 11.007 44 HD13 LEU 5 HD13 LEU 5 1.854 10.203 9.770 45 HD21 LEU 5 HD21 LEU 5 3.018 10.467 12.430 46 HD22 LEU 5 HD22 LEU 5 4.749 10.804 12.387 47 HD23 LEU 5 HD23 LEU 5 4.156 9.180 12.031 48 H CYS 6 H CYS 6 7.190 11.064 10.358 49 HA CYS 6 HA CYS 6 8.040 9.280 12.543 50 HB2 CYS 6 HB2 CYS 6 9.476 11.704 11.441 51 HB3 CYS 6 HB3 CYS 6 10.068 10.632 12.706 52 H TYR 7 H TYR 7 7.364 9.765 14.519 53 HA TYR 7 HA TYR 7 6.684 12.557 15.143 54 HB2 TYR 7 HB2 TYR 7 4.731 10.782 14.709 55 HB3 TYR 7 HB3 TYR 7 5.053 10.409 16.399 56 HD1 TYR 7 HD1 TYR 7 4.878 13.581 14.419 57 HD2 TYR 7 HD2 TYR 7 3.492 11.379 17.785 58 HE1 TYR 7 HE1 TYR 7 3.496 15.499 15.098 59 HE2 TYR 7 HE2 TYR 7 2.106 13.291 18.473 60 HH TYR 7 HH TYR 7 1.035 15.435 16.936 61 H LYS 8 H LYS 8 7.301 13.271 17.120 62 HA LYS 8 HA LYS 8 8.540 13.357 19.031 63 HB2 LYS 8 HB2 LYS 8 7.227 10.663 19.429 64 HB3 LYS 8 HB3 LYS 8 8.070 11.558 20.686 65 HG2 LYS 8 HG2 LYS 8 6.437 13.431 20.295 66 HG3 LYS 8 HG3 LYS 8 5.528 12.316 19.273 67 HD2 LYS 8 HD2 LYS 8 6.288 11.481 22.036 68 HD3 LYS 8 HD3 LYS 8 4.930 12.586 21.811 69 HE2 LYS 8 HE2 LYS 8 3.828 10.589 21.707 70 HE3 LYS 8 HE3 LYS 8 4.228 10.798 20.003 71 HZ1 LYS 8 HZ1 LYS 8 4.711 8.552 20.986 72 HZ2 LYS 8 HZ2 LYS 8 5.955 9.282 21.871 73 HZ3 LYS 8 HZ3 LYS 8 6.004 9.287 20.181 74 H GLN 9 H GLN 9 10.003 12.538 16.814 75 HA GLN 9 HA GLN 9 12.029 11.668 16.260 76 HB2 GLN 9 HB2 GLN 9 12.374 10.945 19.165 77 HB3 GLN 9 HB3 GLN 9 13.628 11.282 17.978 78 HG2 GLN 9 HG2 GLN 9 11.689 13.254 19.164 79 HG3 GLN 9 HG3 GLN 9 13.418 13.139 19.487 80 HE21 GLN 9 HE21 GLN 9 11.693 15.302 18.367 81 HE22 GLN 9 HE22 GLN 9 12.455 15.749 16.883 82 H ARG 10 H ARG 10 9.716 10.010 16.109 83 HA ARG 10 HA ARG 10 11.030 7.399 16.208 84 HB2 ARG 10 HB2 ARG 10 9.674 7.541 18.250 85 HB3 ARG 10 HB3 ARG 10 8.255 7.925 17.286 86 HG2 ARG 10 HG2 ARG 10 8.207 5.759 16.329 87 HG3 ARG 10 HG3 ARG 10 9.802 5.368 16.977 88 HD2 ARG 10 HD2 ARG 10 7.644 6.129 18.878 89 HD3 ARG 10 HD3 ARG 10 7.585 4.528 18.144 90 HE ARG 10 HE ARG 10 10.162 5.072 19.203 91 HH11 ARG 10 HH11 ARG 10 6.920 4.199 20.124 92 HH12 ARG 10 HH12 ARG 10 7.412 3.383 21.572 93 HH21 ARG 10 HH21 ARG 10 10.822 4.001 21.105 94 HH22 ARG 10 HH22 ARG 10 9.632 3.272 22.129 95 H CYS 11 H CYS 11 10.956 6.557 14.242 96 HA CYS 11 HA CYS 11 8.812 7.385 12.418 97 HB2 CYS 11 HB2 CYS 11 11.441 6.015 11.808 98 HB3 CYS 11 HB3 CYS 11 10.276 6.588 10.620 99 H VAL 12 H VAL 12 7.410 5.961 11.524 100 HA VAL 12 HA VAL 12 7.831 3.095 11.899 101 HB VAL 12 HB VAL 12 5.440 2.853 12.682 102 HG11 VAL 12 HG11 VAL 12 7.290 2.518 14.200 103 HG12 VAL 12 HG12 VAL 12 7.409 4.254 14.488 104 HG13 VAL 12 HG13 VAL 12 5.988 3.364 15.035 105 HG21 VAL 12 HG21 VAL 12 5.743 5.791 13.298 106 HG22 VAL 12 HG22 VAL 12 4.698 5.114 12.049 107 HG23 VAL 12 HG23 VAL 12 4.383 4.762 13.747 108 H THR 13 H THR 13 6.988 1.862 10.293 109 HA THR 13 HA THR 13 5.877 3.275 8.007 110 HB THR 13 HB THR 13 6.398 0.317 8.077 111 HG1 THR 13 HG1 THR 13 8.566 0.800 7.495 112 HG21 THR 13 HG21 THR 13 5.486 2.045 6.124 113 HG22 THR 13 HG22 THR 13 6.165 0.440 5.852 114 HG23 THR 13 HG23 THR 13 7.198 1.866 5.744 115 H TYR 14 H TYR 14 3.776 3.377 7.597 116 HA TYR 14 HA TYR 14 2.008 1.356 8.814 117 HB2 TYR 14 HB2 TYR 14 1.631 4.305 8.364 118 HB3 TYR 14 HB3 TYR 14 0.246 3.234 8.549 119 HD1 TYR 14 HD1 TYR 14 2.199 5.456 10.271 120 HD2 TYR 14 HD2 TYR 14 0.661 1.507 10.655 121 HE1 TYR 14 HE1 TYR 14 2.406 5.620 12.716 122 HE2 TYR 14 HE2 TYR 14 0.863 1.661 13.102 123 HH TYR 14 HH TYR 14 2.038 4.626 14.665 124 H CYS 15 H CYS 15 1.178 0.005 7.381 125 HA CYS 15 HA CYS 15 0.679 0.976 4.644 126 HB2 CYS 15 HB2 CYS 15 1.113 -1.898 5.467 127 HB3 CYS 15 HB3 CYS 15 1.073 -1.245 3.832 128 H ARG 16 H ARG 16 -1.336 0.878 3.856 129 HA ARG 16 HA ARG 16 -3.464 0.033 5.620 130 HB2 ARG 16 HB2 ARG 16 -4.958 0.987 3.935 131 HB3 ARG 16 HB3 ARG 16 -3.676 2.117 4.348 132 HG2 ARG 16 HG2 ARG 16 -2.459 1.285 2.295 133 HG3 ARG 16 HG3 ARG 16 -3.962 0.471 1.854 134 HD2 ARG 16 HD2 ARG 16 -3.946 3.388 2.529 135 HD3 ARG 16 HD3 ARG 16 -3.477 2.840 0.921 136 HE ARG 16 HE ARG 16 -5.948 1.687 1.679 137 HH11 ARG 16 HH11 ARG 16 -4.528 4.686 0.625 138 HH12 ARG 16 HH12 ARG 16 -5.986 5.271 -0.104 139 HH21 ARG 16 HH21 ARG 16 -7.874 2.446 0.722 140 HH22 ARG 16 HH22 ARG 16 -7.889 3.996 -0.049 141 H GLY 17 H GLY 17 -4.436 -1.885 5.583 142 HA2 GLY 17 HA2 GLY 17 -4.665 -3.372 3.092 143 HA3 GLY 17 HA3 GLY 17 -3.702 -4.133 4.349 144 H ARG 18 H ARG 18 -6.408 -4.690 3.026 145 HA ARG 18 HA ARG 18 -8.329 -4.473 5.134 146 HB2 ARG 18 HB2 ARG 18 -8.279 -5.938 2.504 147 HB3 ARG 18 HB3 ARG 18 -9.613 -6.119 3.636 148 HG2 ARG 18 HG2 ARG 18 -9.973 -3.675 3.541 149 HG3 ARG 18 HG3 ARG 18 -8.705 -3.570 2.319 150 HD2 ARG 18 HD2 ARG 18 -9.964 -4.841 0.771 151 HD3 ARG 18 HD3 ARG 18 -11.118 -5.337 2.008 152 HE ARG 18 HE ARG 18 -12.266 -3.402 1.635 153 HH11 ARG 18 HH11 ARG 18 -9.023 -3.024 0.425 154 HH12 ARG 18 HH12 ARG 18 -9.326 -1.471 -0.279 155 HH21 ARG 18 HH21 ARG 18 -12.678 -1.358 0.711 156 HH22 ARG 18 HH22 ARG 18 -11.406 -0.523 -0.115 157 HN1 NH2 19 H1 NH2 19 -7.261 -7.462 3.526 158 HN2 NH2 19 H2 NH2 19 -7.125 -8.437 4.920 Start of MODEL 6 1 H PCA 1 H PCA 1 2.724 -0.586 -0.755 2 HA PCA 1 HA PCA 1 1.995 1.538 -0.760 3 HB2 PCA 1 HB2 PCA 1 -0.716 1.498 -0.123 4 HB3 PCA 1 HB3 PCA 1 -0.156 1.035 -1.739 5 HG2 PCA 1 HG2 PCA 1 -0.720 -0.801 0.651 6 HG3 PCA 1 HG3 PCA 1 -1.212 -1.023 -1.043 7 H CYS 2 H CYS 2 3.079 2.236 0.834 8 HA CYS 2 HA CYS 2 1.907 2.228 3.515 9 HB2 CYS 2 HB2 CYS 2 4.794 1.510 2.962 10 HB3 CYS 2 HB3 CYS 2 4.057 1.680 4.551 11 H ARG 3 H ARG 3 2.805 3.887 4.920 12 HA ARG 3 HA ARG 3 3.980 6.121 3.399 13 HB2 ARG 3 HB2 ARG 3 2.726 7.656 4.827 14 HB3 ARG 3 HB3 ARG 3 1.640 6.554 3.991 15 HG2 ARG 3 HG2 ARG 3 1.296 5.271 5.966 16 HG3 ARG 3 HG3 ARG 3 2.570 6.143 6.821 17 HD2 ARG 3 HD2 ARG 3 0.079 7.453 5.748 18 HD3 ARG 3 HD3 ARG 3 0.223 6.834 7.392 19 HE ARG 3 HE ARG 3 2.309 8.670 6.664 20 HH11 ARG 3 HH11 ARG 3 -0.925 8.362 7.916 21 HH12 ARG 3 HH12 ARG 3 -0.890 9.884 8.742 22 HH21 ARG 3 HH21 ARG 3 2.367 10.677 7.747 23 HH22 ARG 3 HH22 ARG 3 0.983 11.200 8.645 24 H ARG 4 H ARG 4 5.294 7.618 4.642 25 HA ARG 4 HA ARG 4 6.595 6.307 6.939 26 HB2 ARG 4 HB2 ARG 4 7.846 6.677 4.651 27 HB3 ARG 4 HB3 ARG 4 8.024 8.320 5.252 28 HG2 ARG 4 HG2 ARG 4 9.313 7.633 7.083 29 HG3 ARG 4 HG3 ARG 4 8.841 5.944 6.887 30 HD2 ARG 4 HD2 ARG 4 10.097 5.800 4.823 31 HD3 ARG 4 HD3 ARG 4 10.499 7.514 4.917 32 HE ARG 4 HE ARG 4 11.383 6.229 7.254 33 HH11 ARG 4 HH11 ARG 4 12.095 6.405 3.851 34 HH12 ARG 4 HH12 ARG 4 13.776 6.036 4.051 35 HH21 ARG 4 HH21 ARG 4 13.594 5.743 7.530 36 HH22 ARG 4 HH22 ARG 4 14.628 5.659 6.144 37 H LEU 5 H LEU 5 5.875 7.295 8.720 38 HA LEU 5 HA LEU 5 5.976 10.236 8.792 39 HB2 LEU 5 HB2 LEU 5 3.659 9.562 8.713 40 HB3 LEU 5 HB3 LEU 5 3.912 8.428 10.038 41 HG LEU 5 HG LEU 5 4.571 10.598 11.359 42 HD11 LEU 5 HD11 LEU 5 3.675 11.657 8.858 43 HD12 LEU 5 HD12 LEU 5 4.308 12.507 10.268 44 HD13 LEU 5 HD13 LEU 5 2.582 12.168 10.145 45 HD21 LEU 5 HD21 LEU 5 1.670 10.571 10.957 46 HD22 LEU 5 HD22 LEU 5 2.619 10.296 12.419 47 HD23 LEU 5 HD23 LEU 5 2.376 8.984 11.265 48 H CYS 6 H CYS 6 7.131 11.082 10.410 49 HA CYS 6 HA CYS 6 8.016 9.267 12.556 50 HB2 CYS 6 HB2 CYS 6 9.424 11.719 11.478 51 HB3 CYS 6 HB3 CYS 6 10.035 10.637 12.725 52 H TYR 7 H TYR 7 7.353 9.714 14.545 53 HA TYR 7 HA TYR 7 6.640 12.489 15.214 54 HB2 TYR 7 HB2 TYR 7 4.716 10.681 14.799 55 HB3 TYR 7 HB3 TYR 7 5.080 10.290 16.476 56 HD1 TYR 7 HD1 TYR 7 4.812 13.494 14.560 57 HD2 TYR 7 HD2 TYR 7 3.513 11.197 17.898 58 HE1 TYR 7 HE1 TYR 7 3.407 15.372 15.298 59 HE2 TYR 7 HE2 TYR 7 2.103 13.068 18.644 60 HH TYR 7 HH TYR 7 1.411 15.746 16.677 61 H LYS 8 H LYS 8 7.274 13.196 17.189 62 HA LYS 8 HA LYS 8 8.552 13.292 19.073 63 HB2 LYS 8 HB2 LYS 8 7.543 10.502 19.617 64 HB3 LYS 8 HB3 LYS 8 8.014 11.724 20.790 65 HG2 LYS 8 HG2 LYS 8 6.095 13.086 20.158 66 HG3 LYS 8 HG3 LYS 8 5.628 11.879 18.957 67 HD2 LYS 8 HD2 LYS 8 4.279 11.307 20.739 68 HD3 LYS 8 HD3 LYS 8 5.669 10.250 20.997 69 HE2 LYS 8 HE2 LYS 8 5.571 12.961 22.260 70 HE3 LYS 8 HE3 LYS 8 4.705 11.610 22.989 71 HZ1 LYS 8 HZ1 LYS 8 7.431 12.226 23.173 72 HZ2 LYS 8 HZ2 LYS 8 7.288 10.749 22.361 73 HZ3 LYS 8 HZ3 LYS 8 6.595 10.941 23.891 74 H GLN 9 H GLN 9 9.988 12.518 16.823 75 HA GLN 9 HA GLN 9 12.020 11.690 16.226 76 HB2 GLN 9 HB2 GLN 9 12.406 10.975 19.131 77 HB3 GLN 9 HB3 GLN 9 13.650 11.279 17.926 78 HG2 GLN 9 HG2 GLN 9 13.096 13.605 17.848 79 HG3 GLN 9 HG3 GLN 9 11.694 13.352 18.886 80 HE21 GLN 9 HE21 GLN 9 13.490 15.232 19.582 81 HE22 GLN 9 HE22 GLN 9 14.403 14.722 20.957 82 H ARG 10 H ARG 10 9.735 9.993 16.098 83 HA ARG 10 HA ARG 10 11.097 7.405 16.147 84 HB2 ARG 10 HB2 ARG 10 9.683 7.656 18.221 85 HB3 ARG 10 HB3 ARG 10 8.276 7.740 17.169 86 HG2 ARG 10 HG2 ARG 10 8.999 5.493 16.253 87 HG3 ARG 10 HG3 ARG 10 10.133 5.423 17.604 88 HD2 ARG 10 HD2 ARG 10 7.238 6.001 18.090 89 HD3 ARG 10 HD3 ARG 10 7.780 4.342 17.838 90 HE ARG 10 HE ARG 10 8.109 5.897 20.190 91 HH11 ARG 10 HH11 ARG 10 9.672 3.484 18.229 92 HH12 ARG 10 HH12 ARG 10 10.582 2.816 19.545 93 HH21 ARG 10 HH21 ARG 10 9.300 5.028 21.930 94 HH22 ARG 10 HH22 ARG 10 10.368 3.694 21.649 95 H CYS 11 H CYS 11 11.006 6.590 14.171 96 HA CYS 11 HA CYS 11 8.833 7.412 12.384 97 HB2 CYS 11 HB2 CYS 11 11.463 6.050 11.761 98 HB3 CYS 11 HB3 CYS 11 10.275 6.573 10.570 99 H VAL 12 H VAL 12 7.412 5.996 11.503 100 HA VAL 12 HA VAL 12 7.820 3.128 11.867 101 HB VAL 12 HB VAL 12 5.424 2.913 12.674 102 HG11 VAL 12 HG11 VAL 12 7.373 2.553 14.118 103 HG12 VAL 12 HG12 VAL 12 7.387 4.271 14.520 104 HG13 VAL 12 HG13 VAL 12 6.024 3.261 15.005 105 HG21 VAL 12 HG21 VAL 12 4.930 5.347 12.068 106 HG22 VAL 12 HG22 VAL 12 4.300 4.750 13.603 107 HG23 VAL 12 HG23 VAL 12 5.746 5.759 13.576 108 H THR 13 H THR 13 6.915 1.895 10.287 109 HA THR 13 HA THR 13 5.820 3.314 8.001 110 HB THR 13 HB THR 13 6.136 0.344 8.023 111 HG1 THR 13 HG1 THR 13 8.322 0.485 7.878 112 HG21 THR 13 HG21 THR 13 5.552 0.875 5.906 113 HG22 THR 13 HG22 THR 13 7.259 1.291 5.742 114 HG23 THR 13 HG23 THR 13 6.071 2.551 6.076 115 H TYR 14 H TYR 14 3.715 3.535 7.674 116 HA TYR 14 HA TYR 14 1.870 1.693 9.033 117 HB2 TYR 14 HB2 TYR 14 1.575 4.537 8.089 118 HB3 TYR 14 HB3 TYR 14 0.174 3.544 8.475 119 HD1 TYR 14 HD1 TYR 14 2.617 5.756 9.770 120 HD2 TYR 14 HD2 TYR 14 0.161 2.449 10.835 121 HE1 TYR 14 HE1 TYR 14 2.862 6.346 12.144 122 HE2 TYR 14 HE2 TYR 14 0.399 3.030 13.212 123 HH TYR 14 HH TYR 14 1.388 5.915 14.309 124 H CYS 15 H CYS 15 0.858 0.227 7.849 125 HA CYS 15 HA CYS 15 0.419 0.777 4.988 126 HB2 CYS 15 HB2 CYS 15 0.967 -1.945 6.181 127 HB3 CYS 15 HB3 CYS 15 0.837 -1.537 4.473 128 H ARG 16 H ARG 16 -1.633 0.706 4.359 129 HA ARG 16 HA ARG 16 -3.703 0.018 6.215 130 HB2 ARG 16 HB2 ARG 16 -3.746 0.869 3.320 131 HB3 ARG 16 HB3 ARG 16 -5.206 0.520 4.237 132 HG2 ARG 16 HG2 ARG 16 -3.270 2.469 5.366 133 HG3 ARG 16 HG3 ARG 16 -4.276 2.968 4.003 134 HD2 ARG 16 HD2 ARG 16 -5.362 1.739 6.530 135 HD3 ARG 16 HD3 ARG 16 -5.225 3.477 6.268 136 HE ARG 16 HE ARG 16 -6.628 2.456 4.111 137 HH11 ARG 16 HH11 ARG 16 -7.020 2.676 7.563 138 HH12 ARG 16 HH12 ARG 16 -8.751 2.722 7.494 139 HH21 ARG 16 HH21 ARG 16 -8.905 2.516 4.007 140 HH22 ARG 16 HH22 ARG 16 -9.821 2.629 5.471 141 H GLY 17 H GLY 17 -4.640 -1.897 6.499 142 HA2 GLY 17 HA2 GLY 17 -4.462 -3.874 4.312 143 HA3 GLY 17 HA3 GLY 17 -4.121 -4.318 5.978 144 H ARG 18 H ARG 18 -6.703 -2.479 4.342 145 HA ARG 18 HA ARG 18 -8.667 -4.428 5.227 146 HB2 ARG 18 HB2 ARG 18 -8.383 -2.771 7.103 147 HB3 ARG 18 HB3 ARG 18 -8.968 -1.527 6.006 148 HG2 ARG 18 HG2 ARG 18 -10.629 -3.960 6.386 149 HG3 ARG 18 HG3 ARG 18 -10.576 -2.764 7.682 150 HD2 ARG 18 HD2 ARG 18 -11.036 -1.064 5.769 151 HD3 ARG 18 HD3 ARG 18 -11.588 -2.485 4.881 152 HE ARG 18 HE ARG 18 -12.795 -2.383 7.439 153 HH11 ARG 18 HH11 ARG 18 -12.895 -0.886 4.298 154 HH12 ARG 18 HH12 ARG 18 -14.563 -0.434 4.422 155 HH21 ARG 18 HH21 ARG 18 -14.991 -1.793 7.615 156 HH22 ARG 18 HH22 ARG 18 -15.754 -0.950 6.310 157 HN1 NH2 19 H1 NH2 19 -10.261 -4.652 3.776 158 HN2 NH2 19 H2 NH2 19 -10.626 -3.610 2.472 Start of MODEL 7 1 H PCA 1 H PCA 1 1.724 0.053 -0.662 2 HA PCA 1 HA PCA 1 1.145 2.224 -0.665 3 HB2 PCA 1 HB2 PCA 1 -1.450 2.404 0.330 4 HB3 PCA 1 HB3 PCA 1 -1.148 1.843 -1.324 5 HG2 PCA 1 HG2 PCA 1 -1.503 0.140 1.200 6 HG3 PCA 1 HG3 PCA 1 -2.235 -0.105 -0.400 7 H CYS 2 H CYS 2 2.771 2.147 0.844 8 HA CYS 2 HA CYS 2 1.923 2.406 3.654 9 HB2 CYS 2 HB2 CYS 2 4.665 1.691 2.593 10 HB3 CYS 2 HB3 CYS 2 4.189 1.758 4.287 11 H ARG 3 H ARG 3 2.759 4.098 4.902 12 HA ARG 3 HA ARG 3 4.067 6.256 3.381 13 HB2 ARG 3 HB2 ARG 3 1.982 6.619 5.540 14 HB3 ARG 3 HB3 ARG 3 2.750 7.892 4.599 15 HG2 ARG 3 HG2 ARG 3 1.744 6.688 2.556 16 HG3 ARG 3 HG3 ARG 3 0.708 5.884 3.737 17 HD2 ARG 3 HD2 ARG 3 -0.374 7.832 4.315 18 HD3 ARG 3 HD3 ARG 3 0.979 8.851 3.826 19 HE ARG 3 HE ARG 3 -1.197 7.966 2.186 20 HH11 ARG 3 HH11 ARG 3 2.137 8.970 2.180 21 HH12 ARG 3 HH12 ARG 3 2.107 9.507 0.534 22 HH21 ARG 3 HH21 ARG 3 -1.248 8.670 0.016 23 HH22 ARG 3 HH22 ARG 3 0.182 9.337 -0.696 24 H ARG 4 H ARG 4 5.668 7.396 4.405 25 HA ARG 4 HA ARG 4 6.632 6.230 6.914 26 HB2 ARG 4 HB2 ARG 4 8.014 6.587 4.681 27 HB3 ARG 4 HB3 ARG 4 8.232 8.201 5.345 28 HG2 ARG 4 HG2 ARG 4 9.124 7.165 7.419 29 HG3 ARG 4 HG3 ARG 4 9.030 5.594 6.619 30 HD2 ARG 4 HD2 ARG 4 10.651 6.204 5.017 31 HD3 ARG 4 HD3 ARG 4 10.538 7.911 5.440 32 HE ARG 4 HE ARG 4 11.382 6.725 7.734 33 HH11 ARG 4 HH11 ARG 4 12.516 6.735 4.443 34 HH12 ARG 4 HH12 ARG 4 14.180 6.527 4.878 35 HH21 ARG 4 HH21 ARG 4 13.569 6.451 8.320 36 HH22 ARG 4 HH22 ARG 4 14.778 6.364 7.084 37 H LEU 5 H LEU 5 5.931 7.247 8.675 38 HA LEU 5 HA LEU 5 6.034 10.188 8.713 39 HB2 LEU 5 HB2 LEU 5 3.706 9.285 8.591 40 HB3 LEU 5 HB3 LEU 5 3.989 8.502 10.145 41 HG LEU 5 HG LEU 5 4.378 11.449 9.947 42 HD11 LEU 5 HD11 LEU 5 2.164 10.689 8.824 43 HD12 LEU 5 HD12 LEU 5 2.135 11.986 10.018 44 HD13 LEU 5 HD13 LEU 5 1.649 10.354 10.478 45 HD21 LEU 5 HD21 LEU 5 3.850 9.399 12.004 46 HD22 LEU 5 HD22 LEU 5 3.075 10.966 12.243 47 HD23 LEU 5 HD23 LEU 5 4.829 10.863 12.083 48 H CYS 6 H CYS 6 7.149 11.056 10.349 49 HA CYS 6 HA CYS 6 8.007 9.261 12.522 50 HB2 CYS 6 HB2 CYS 6 9.405 11.734 11.482 51 HB3 CYS 6 HB3 CYS 6 10.006 10.643 12.725 52 H TYR 7 H TYR 7 7.297 9.702 14.496 53 HA TYR 7 HA TYR 7 6.542 12.469 15.148 54 HB2 TYR 7 HB2 TYR 7 4.642 10.650 14.683 55 HB3 TYR 7 HB3 TYR 7 4.967 10.256 16.368 56 HD1 TYR 7 HD1 TYR 7 4.721 13.462 14.452 57 HD2 TYR 7 HD2 TYR 7 3.362 11.150 17.755 58 HE1 TYR 7 HE1 TYR 7 3.284 15.329 15.160 59 HE2 TYR 7 HE2 TYR 7 1.920 13.009 18.471 60 HH TYR 7 HH TYR 7 2.242 15.989 17.698 61 H LYS 8 H LYS 8 7.114 13.179 17.142 62 HA LYS 8 HA LYS 8 8.344 13.281 19.058 63 HB2 LYS 8 HB2 LYS 8 7.298 10.488 19.532 64 HB3 LYS 8 HB3 LYS 8 7.814 11.650 20.747 65 HG2 LYS 8 HG2 LYS 8 5.922 13.130 19.789 66 HG3 LYS 8 HG3 LYS 8 5.320 11.619 19.104 67 HD2 LYS 8 HD2 LYS 8 5.976 11.971 22.023 68 HD3 LYS 8 HD3 LYS 8 4.368 12.248 21.350 69 HE2 LYS 8 HE2 LYS 8 5.776 9.667 20.818 70 HE3 LYS 8 HE3 LYS 8 4.989 9.925 22.374 71 HZ1 LYS 8 HZ1 LYS 8 2.990 10.612 20.921 72 HZ2 LYS 8 HZ2 LYS 8 3.331 8.968 21.121 73 HZ3 LYS 8 HZ3 LYS 8 3.782 9.757 19.695 74 H GLN 9 H GLN 9 9.840 12.522 16.839 75 HA GLN 9 HA GLN 9 11.895 11.717 16.290 76 HB2 GLN 9 HB2 GLN 9 12.247 10.974 19.190 77 HB3 GLN 9 HB3 GLN 9 13.494 11.364 18.013 78 HG2 GLN 9 HG2 GLN 9 12.360 13.677 17.917 79 HG3 GLN 9 HG3 GLN 9 11.608 13.193 19.436 80 HE21 GLN 9 HE21 GLN 9 12.663 14.711 20.664 81 HE22 GLN 9 HE22 GLN 9 14.357 14.643 20.996 82 H ARG 10 H ARG 10 9.631 9.995 16.109 83 HA ARG 10 HA ARG 10 11.019 7.421 16.194 84 HB2 ARG 10 HB2 ARG 10 9.666 7.466 18.223 85 HB3 ARG 10 HB3 ARG 10 8.239 7.888 17.285 86 HG2 ARG 10 HG2 ARG 10 8.173 5.555 17.859 87 HG3 ARG 10 HG3 ARG 10 8.402 5.726 16.117 88 HD2 ARG 10 HD2 ARG 10 10.867 5.442 16.522 89 HD3 ARG 10 HD3 ARG 10 10.472 5.025 18.189 90 HE ARG 10 HE ARG 10 8.942 3.318 16.774 91 HH11 ARG 10 HH11 ARG 10 12.324 4.133 16.638 92 HH12 ARG 10 HH12 ARG 10 12.814 2.564 16.089 93 HH21 ARG 10 HH21 ARG 10 9.575 1.249 16.051 94 HH22 ARG 10 HH22 ARG 10 11.250 0.925 15.755 95 H CYS 11 H CYS 11 10.980 6.595 14.220 96 HA CYS 11 HA CYS 11 8.818 7.371 12.394 97 HB2 CYS 11 HB2 CYS 11 11.483 6.088 11.753 98 HB3 CYS 11 HB3 CYS 11 10.311 6.697 10.588 99 H VAL 12 H VAL 12 7.429 5.920 11.558 100 HA VAL 12 HA VAL 12 7.983 3.064 11.814 101 HB VAL 12 HB VAL 12 5.677 2.667 12.718 102 HG11 VAL 12 HG11 VAL 12 7.768 2.615 14.090 103 HG12 VAL 12 HG12 VAL 12 7.422 4.277 14.571 104 HG13 VAL 12 HG13 VAL 12 6.304 2.983 14.999 105 HG21 VAL 12 HG21 VAL 12 4.430 4.418 13.713 106 HG22 VAL 12 HG22 VAL 12 5.750 5.571 13.506 107 HG23 VAL 12 HG23 VAL 12 4.868 4.979 12.098 108 H THR 13 H THR 13 7.032 1.820 10.254 109 HA THR 13 HA THR 13 5.874 3.248 8.012 110 HB THR 13 HB THR 13 6.228 0.270 8.081 111 HG1 THR 13 HG1 THR 13 8.352 0.453 8.019 112 HG21 THR 13 HG21 THR 13 6.677 2.289 5.881 113 HG22 THR 13 HG22 THR 13 5.161 1.422 6.139 114 HG23 THR 13 HG23 THR 13 6.627 0.533 5.725 115 H TYR 14 H TYR 14 3.762 3.518 7.777 116 HA TYR 14 HA TYR 14 1.939 1.637 9.117 117 HB2 TYR 14 HB2 TYR 14 1.775 4.554 8.488 118 HB3 TYR 14 HB3 TYR 14 0.283 3.625 8.580 119 HD1 TYR 14 HD1 TYR 14 2.698 5.441 10.428 120 HD2 TYR 14 HD2 TYR 14 -0.052 2.209 10.737 121 HE1 TYR 14 HE1 TYR 14 2.717 5.665 12.877 122 HE2 TYR 14 HE2 TYR 14 -0.042 2.425 13.187 123 HH TYR 14 HH TYR 14 0.575 4.680 14.831 124 H CYS 15 H CYS 15 1.138 0.150 7.800 125 HA CYS 15 HA CYS 15 0.493 0.923 5.029 126 HB2 CYS 15 HB2 CYS 15 1.147 -1.849 6.047 127 HB3 CYS 15 HB3 CYS 15 0.880 -1.380 4.371 128 H ARG 16 H ARG 16 -1.560 0.757 4.385 129 HA ARG 16 HA ARG 16 -3.531 -0.216 6.290 130 HB2 ARG 16 HB2 ARG 16 -5.178 0.818 4.808 131 HB3 ARG 16 HB3 ARG 16 -3.897 1.953 5.210 132 HG2 ARG 16 HG2 ARG 16 -2.833 1.443 3.027 133 HG3 ARG 16 HG3 ARG 16 -4.231 0.440 2.630 134 HD2 ARG 16 HD2 ARG 16 -4.626 2.542 1.626 135 HD3 ARG 16 HD3 ARG 16 -5.657 2.481 3.056 136 HE ARG 16 HE ARG 16 -3.421 3.700 3.963 137 HH11 ARG 16 HH11 ARG 16 -5.517 4.272 1.243 138 HH12 ARG 16 HH12 ARG 16 -5.238 5.982 1.222 139 HH21 ARG 16 HH21 ARG 16 -3.047 5.950 3.946 140 HH22 ARG 16 HH22 ARG 16 -3.832 6.936 2.759 141 H GLY 17 H GLY 17 -4.471 -2.147 6.167 142 HA2 GLY 17 HA2 GLY 17 -5.479 -3.458 4.002 143 HA3 GLY 17 HA3 GLY 17 -3.791 -3.950 4.028 144 H ARG 18 H ARG 18 -3.010 -4.791 6.187 145 HA ARG 18 HA ARG 18 -5.055 -6.611 7.243 146 HB2 ARG 18 HB2 ARG 18 -2.044 -6.770 7.472 147 HB3 ARG 18 HB3 ARG 18 -3.189 -7.990 8.013 148 HG2 ARG 18 HG2 ARG 18 -2.769 -7.125 5.160 149 HG3 ARG 18 HG3 ARG 18 -2.143 -8.601 5.897 150 HD2 ARG 18 HD2 ARG 18 -4.537 -9.203 6.425 151 HD3 ARG 18 HD3 ARG 18 -5.015 -7.856 5.394 152 HE ARG 18 HE ARG 18 -3.349 -9.315 3.823 153 HH11 ARG 18 HH11 ARG 18 -6.205 -10.053 5.671 154 HH12 ARG 18 HH12 ARG 18 -6.723 -11.321 4.611 155 HH21 ARG 18 HH21 ARG 18 -4.020 -10.982 2.418 156 HH22 ARG 18 HH22 ARG 18 -5.478 -11.849 2.760 157 HN1 NH2 19 H1 NH2 19 -5.874 -6.261 9.192 158 HN2 NH2 19 H2 NH2 19 -5.191 -5.366 10.476 Start of MODEL 8 1 H PCA 1 H PCA 1 2.280 0.029 -0.794 2 HA PCA 1 HA PCA 1 1.115 1.932 -0.533 3 HB2 PCA 1 HB2 PCA 1 -1.347 1.262 0.585 4 HB3 PCA 1 HB3 PCA 1 -1.020 0.971 -1.132 5 HG2 PCA 1 HG2 PCA 1 -0.696 -0.991 1.202 6 HG3 PCA 1 HG3 PCA 1 -1.444 -1.286 -0.384 7 H CYS 2 H CYS 2 2.682 2.394 0.875 8 HA CYS 2 HA CYS 2 1.914 2.339 3.708 9 HB2 CYS 2 HB2 CYS 2 4.739 1.836 2.760 10 HB3 CYS 2 HB3 CYS 2 4.135 1.745 4.411 11 H ARG 3 H ARG 3 3.038 3.972 5.008 12 HA ARG 3 HA ARG 3 4.075 6.225 3.433 13 HB2 ARG 3 HB2 ARG 3 2.764 7.779 4.871 14 HB3 ARG 3 HB3 ARG 3 1.764 6.766 3.839 15 HG2 ARG 3 HG2 ARG 3 1.047 5.446 5.629 16 HG3 ARG 3 HG3 ARG 3 2.344 6.017 6.681 17 HD2 ARG 3 HD2 ARG 3 0.226 7.025 7.315 18 HD3 ARG 3 HD3 ARG 3 1.336 8.250 6.702 19 HE ARG 3 HE ARG 3 -0.161 7.461 4.536 20 HH11 ARG 3 HH11 ARG 3 -0.800 8.831 7.673 21 HH12 ARG 3 HH12 ARG 3 -2.222 9.674 7.159 22 HH21 ARG 3 HH21 ARG 3 -2.032 8.569 3.847 23 HH22 ARG 3 HH22 ARG 3 -2.924 9.524 4.982 24 H ARG 4 H ARG 4 5.560 7.550 4.490 25 HA ARG 4 HA ARG 4 6.702 6.371 6.926 26 HB2 ARG 4 HB2 ARG 4 8.074 6.666 4.776 27 HB3 ARG 4 HB3 ARG 4 8.053 8.385 5.143 28 HG2 ARG 4 HG2 ARG 4 8.948 7.597 7.469 29 HG3 ARG 4 HG3 ARG 4 9.426 6.159 6.564 30 HD2 ARG 4 HD2 ARG 4 10.795 7.431 5.101 31 HD3 ARG 4 HD3 ARG 4 10.130 8.952 5.695 32 HE ARG 4 HE ARG 4 11.605 8.874 7.443 33 HH11 ARG 4 HH11 ARG 4 11.430 5.731 5.956 34 HH12 ARG 4 HH12 ARG 4 12.743 5.077 6.880 35 HH21 ARG 4 HH21 ARG 4 13.334 8.025 8.665 36 HH22 ARG 4 HH22 ARG 4 13.824 6.383 8.420 37 H LEU 5 H LEU 5 5.889 7.327 8.686 38 HA LEU 5 HA LEU 5 5.921 10.269 8.782 39 HB2 LEU 5 HB2 LEU 5 3.629 8.969 8.693 40 HB3 LEU 5 HB3 LEU 5 3.954 8.737 10.410 41 HG LEU 5 HG LEU 5 3.986 11.480 9.199 42 HD11 LEU 5 HD11 LEU 5 1.567 11.515 10.179 43 HD12 LEU 5 HD12 LEU 5 1.628 9.781 9.869 44 HD13 LEU 5 HD13 LEU 5 1.855 10.921 8.543 45 HD21 LEU 5 HD21 LEU 5 4.213 10.306 11.834 46 HD22 LEU 5 HD22 LEU 5 2.916 11.498 11.758 47 HD23 LEU 5 HD23 LEU 5 4.558 11.950 11.297 48 H CYS 6 H CYS 6 7.294 10.990 10.257 49 HA CYS 6 HA CYS 6 8.019 9.233 12.498 50 HB2 CYS 6 HB2 CYS 6 9.487 11.648 11.417 51 HB3 CYS 6 HB3 CYS 6 10.059 10.568 12.685 52 H TYR 7 H TYR 7 7.356 9.720 14.479 53 HA TYR 7 HA TYR 7 6.668 12.511 15.100 54 HB2 TYR 7 HB2 TYR 7 4.734 10.693 14.693 55 HB3 TYR 7 HB3 TYR 7 5.056 10.379 16.395 56 HD1 TYR 7 HD1 TYR 7 4.823 13.469 14.294 57 HD2 TYR 7 HD2 TYR 7 3.508 11.387 17.764 58 HE1 TYR 7 HE1 TYR 7 3.419 15.393 14.909 59 HE2 TYR 7 HE2 TYR 7 2.099 13.305 18.388 60 HH TYR 7 HH TYR 7 1.297 15.750 16.305 61 H LYS 8 H LYS 8 7.290 13.236 17.072 62 HA LYS 8 HA LYS 8 8.543 13.338 18.973 63 HB2 LYS 8 HB2 LYS 8 7.504 10.567 19.552 64 HB3 LYS 8 HB3 LYS 8 7.946 11.820 20.705 65 HG2 LYS 8 HG2 LYS 8 6.022 13.145 19.489 66 HG3 LYS 8 HG3 LYS 8 5.477 11.517 19.081 67 HD2 LYS 8 HD2 LYS 8 6.226 12.160 21.901 68 HD3 LYS 8 HD3 LYS 8 4.654 12.667 21.278 69 HE2 LYS 8 HE2 LYS 8 5.573 9.847 20.905 70 HE3 LYS 8 HE3 LYS 8 4.907 10.356 22.456 71 HZ1 LYS 8 HZ1 LYS 8 3.251 11.262 20.358 72 HZ2 LYS 8 HZ2 LYS 8 2.874 10.213 21.630 73 HZ3 LYS 8 HZ3 LYS 8 3.508 9.599 20.187 74 H GLN 9 H GLN 9 9.995 12.511 16.750 75 HA GLN 9 HA GLN 9 12.023 11.647 16.191 76 HB2 GLN 9 HB2 GLN 9 12.381 10.940 19.099 77 HB3 GLN 9 HB3 GLN 9 13.630 11.268 17.905 78 HG2 GLN 9 HG2 GLN 9 12.986 13.595 17.820 79 HG3 GLN 9 HG3 GLN 9 11.656 13.292 18.936 80 HE21 GLN 9 HE21 GLN 9 12.383 14.697 20.491 81 HE22 GLN 9 HE22 GLN 9 13.798 14.404 21.438 82 H ARG 10 H ARG 10 9.716 9.981 16.055 83 HA ARG 10 HA ARG 10 11.038 7.374 16.161 84 HB2 ARG 10 HB2 ARG 10 9.685 7.522 18.205 85 HB3 ARG 10 HB3 ARG 10 8.262 7.896 17.240 86 HG2 ARG 10 HG2 ARG 10 8.073 5.742 16.438 87 HG3 ARG 10 HG3 ARG 10 9.771 5.371 16.741 88 HD2 ARG 10 HD2 ARG 10 9.069 5.771 19.244 89 HD3 ARG 10 HD3 ARG 10 7.461 5.398 18.623 90 HE ARG 10 HE ARG 10 8.090 3.206 18.407 91 HH11 ARG 10 HH11 ARG 10 10.926 5.174 18.849 92 HH12 ARG 10 HH12 ARG 10 11.996 3.823 19.026 93 HH21 ARG 10 HH21 ARG 10 9.487 1.418 18.640 94 HH22 ARG 10 HH22 ARG 10 11.176 1.687 18.906 95 H CYS 11 H CYS 11 10.966 6.529 14.197 96 HA CYS 11 HA CYS 11 8.826 7.351 12.367 97 HB2 CYS 11 HB2 CYS 11 11.457 5.971 11.791 98 HB3 CYS 11 HB3 CYS 11 10.289 6.492 10.581 99 H VAL 12 H VAL 12 7.367 5.950 11.560 100 HA VAL 12 HA VAL 12 7.772 3.077 11.931 101 HB VAL 12 HB VAL 12 5.407 2.850 12.747 102 HG11 VAL 12 HG11 VAL 12 7.392 4.313 14.480 103 HG12 VAL 12 HG12 VAL 12 5.955 3.489 15.087 104 HG13 VAL 12 HG13 VAL 12 7.229 2.569 14.287 105 HG21 VAL 12 HG21 VAL 12 4.595 5.046 12.057 106 HG22 VAL 12 HG22 VAL 12 4.356 4.799 13.787 107 HG23 VAL 12 HG23 VAL 12 5.677 5.819 13.216 108 H THR 13 H THR 13 7.008 1.877 10.285 109 HA THR 13 HA THR 13 5.844 3.276 8.024 110 HB THR 13 HB THR 13 6.300 0.329 7.971 111 HG1 THR 13 HG1 THR 13 8.489 2.042 7.534 112 HG21 THR 13 HG21 THR 13 6.762 2.594 6.029 113 HG22 THR 13 HG22 THR 13 5.471 1.394 5.973 114 HG23 THR 13 HG23 THR 13 7.143 0.904 5.702 115 H TYR 14 H TYR 14 3.719 3.478 7.836 116 HA TYR 14 HA TYR 14 1.989 1.407 9.007 117 HB2 TYR 14 HB2 TYR 14 1.516 4.327 8.421 118 HB3 TYR 14 HB3 TYR 14 0.201 3.216 8.791 119 HD1 TYR 14 HD1 TYR 14 1.768 5.739 10.238 120 HD2 TYR 14 HD2 TYR 14 1.263 1.572 10.927 121 HE1 TYR 14 HE1 TYR 14 2.149 6.097 12.641 122 HE2 TYR 14 HE2 TYR 14 1.643 1.918 13.332 123 HH TYR 14 HH TYR 14 1.394 4.712 14.851 124 H CYS 15 H CYS 15 1.252 -0.013 7.584 125 HA CYS 15 HA CYS 15 0.683 0.899 4.841 126 HB2 CYS 15 HB2 CYS 15 1.192 -1.944 5.727 127 HB3 CYS 15 HB3 CYS 15 1.110 -1.337 4.077 128 H ARG 16 H ARG 16 -1.355 0.856 4.152 129 HA ARG 16 HA ARG 16 -3.411 -0.190 5.917 130 HB2 ARG 16 HB2 ARG 16 -4.982 0.960 4.446 131 HB3 ARG 16 HB3 ARG 16 -3.685 2.043 4.934 132 HG2 ARG 16 HG2 ARG 16 -2.570 1.554 2.748 133 HG3 ARG 16 HG3 ARG 16 -4.031 0.682 2.275 134 HD2 ARG 16 HD2 ARG 16 -4.262 2.852 1.383 135 HD3 ARG 16 HD3 ARG 16 -5.304 2.805 2.804 136 HE ARG 16 HE ARG 16 -2.667 3.813 3.338 137 HH11 ARG 16 HH11 ARG 16 -5.879 4.623 2.269 138 HH12 ARG 16 HH12 ARG 16 -5.748 6.291 2.717 139 HH21 ARG 16 HH21 ARG 16 -2.482 6.008 3.933 140 HH22 ARG 16 HH22 ARG 16 -3.816 7.078 3.664 141 H GLY 17 H GLY 17 -4.391 -2.089 5.657 142 HA2 GLY 17 HA2 GLY 17 -3.936 -3.537 3.131 143 HA3 GLY 17 HA3 GLY 17 -4.256 -4.291 4.687 144 H ARG 18 H ARG 18 -6.159 -5.269 4.667 145 HA ARG 18 HA ARG 18 -8.286 -4.326 2.937 146 HB2 ARG 18 HB2 ARG 18 -7.820 -6.732 3.098 147 HB3 ARG 18 HB3 ARG 18 -8.180 -6.689 4.820 148 HG2 ARG 18 HG2 ARG 18 -10.144 -7.498 3.950 149 HG3 ARG 18 HG3 ARG 18 -10.484 -5.769 4.040 150 HD2 ARG 18 HD2 ARG 18 -9.400 -7.091 1.565 151 HD3 ARG 18 HD3 ARG 18 -11.127 -6.941 1.885 152 HE ARG 18 HE ARG 18 -10.100 -4.406 2.162 153 HH11 ARG 18 HH11 ARG 18 -10.236 -6.810 -0.352 154 HH12 ARG 18 HH12 ARG 18 -10.244 -5.649 -1.641 155 HH21 ARG 18 HH21 ARG 18 -10.112 -2.870 0.476 156 HH22 ARG 18 HH22 ARG 18 -10.173 -3.409 -1.168 157 HN1 NH2 19 H1 NH2 19 -9.305 -2.562 3.700 158 HN2 NH2 19 H2 NH2 19 -10.019 -2.375 5.240 Start of MODEL 9 1 H PCA 1 H PCA 1 0.777 -0.279 -0.922 2 HA PCA 1 HA PCA 1 2.381 1.289 -0.806 3 HB2 PCA 1 HB2 PCA 1 1.124 3.767 -0.621 4 HB3 PCA 1 HB3 PCA 1 1.213 2.907 -2.168 5 HG2 PCA 1 HG2 PCA 1 -1.069 2.858 -0.121 6 HG3 PCA 1 HG3 PCA 1 -1.182 3.038 -1.886 7 H CYS 2 H CYS 2 3.273 2.598 0.785 8 HA CYS 2 HA CYS 2 2.016 2.315 3.436 9 HB2 CYS 2 HB2 CYS 2 4.956 2.097 2.753 10 HB3 CYS 2 HB3 CYS 2 4.271 1.998 4.373 11 H ARG 3 H ARG 3 2.781 3.878 5.057 12 HA ARG 3 HA ARG 3 3.510 6.453 3.822 13 HB2 ARG 3 HB2 ARG 3 1.642 5.943 6.143 14 HB3 ARG 3 HB3 ARG 3 2.156 7.536 5.603 15 HG2 ARG 3 HG2 ARG 3 0.885 5.708 3.633 16 HG3 ARG 3 HG3 ARG 3 -0.131 6.506 4.835 17 HD2 ARG 3 HD2 ARG 3 1.835 8.018 3.138 18 HD3 ARG 3 HD3 ARG 3 0.189 7.689 2.599 19 HE ARG 3 HE ARG 3 1.006 9.654 4.490 20 HH11 ARG 3 HH11 ARG 3 -1.580 7.471 3.676 21 HH12 ARG 3 HH12 ARG 3 -2.803 8.426 4.446 22 HH21 ARG 3 HH21 ARG 3 -0.595 10.921 5.508 23 HH22 ARG 3 HH22 ARG 3 -2.243 10.388 5.487 24 H ARG 4 H ARG 4 5.359 7.285 4.518 25 HA ARG 4 HA ARG 4 6.563 6.212 6.961 26 HB2 ARG 4 HB2 ARG 4 7.855 6.203 4.820 27 HB3 ARG 4 HB3 ARG 4 7.822 7.960 4.842 28 HG2 ARG 4 HG2 ARG 4 9.308 8.106 6.581 29 HG3 ARG 4 HG3 ARG 4 8.892 6.510 7.211 30 HD2 ARG 4 HD2 ARG 4 10.151 6.692 4.521 31 HD3 ARG 4 HD3 ARG 4 11.166 6.952 5.940 32 HE ARG 4 HE ARG 4 9.719 4.625 6.385 33 HH11 ARG 4 HH11 ARG 4 12.115 5.800 4.150 34 HH12 ARG 4 HH12 ARG 4 12.807 4.237 3.867 35 HH21 ARG 4 HH21 ARG 4 10.620 2.562 6.022 36 HH22 ARG 4 HH22 ARG 4 11.955 2.396 4.932 37 H LEU 5 H LEU 5 5.875 7.311 8.702 38 HA LEU 5 HA LEU 5 6.191 10.238 8.663 39 HB2 LEU 5 HB2 LEU 5 3.818 9.642 8.610 40 HB3 LEU 5 HB3 LEU 5 4.030 8.670 10.065 41 HG LEU 5 HG LEU 5 4.811 10.931 11.117 42 HD11 LEU 5 HD11 LEU 5 4.840 12.547 9.544 43 HD12 LEU 5 HD12 LEU 5 3.124 12.655 9.935 44 HD13 LEU 5 HD13 LEU 5 3.651 11.734 8.527 45 HD21 LEU 5 HD21 LEU 5 2.873 10.798 12.207 46 HD22 LEU 5 HD22 LEU 5 2.458 9.484 11.106 47 HD23 LEU 5 HD23 LEU 5 1.938 11.131 10.749 48 H CYS 6 H CYS 6 7.141 11.160 10.429 49 HA CYS 6 HA CYS 6 8.036 9.318 12.551 50 HB2 CYS 6 HB2 CYS 6 9.521 11.725 11.475 51 HB3 CYS 6 HB3 CYS 6 10.090 10.623 12.725 52 H TYR 7 H TYR 7 7.365 9.805 14.528 53 HA TYR 7 HA TYR 7 6.727 12.605 15.164 54 HB2 TYR 7 HB2 TYR 7 4.752 10.850 14.730 55 HB3 TYR 7 HB3 TYR 7 5.070 10.479 16.421 56 HD1 TYR 7 HD1 TYR 7 4.934 13.647 14.431 57 HD2 TYR 7 HD2 TYR 7 3.518 11.470 17.801 58 HE1 TYR 7 HE1 TYR 7 3.576 15.584 15.104 59 HE2 TYR 7 HE2 TYR 7 2.154 13.401 18.484 60 HH TYR 7 HH TYR 7 2.350 16.481 16.778 61 H LYS 8 H LYS 8 7.366 13.306 17.137 62 HA LYS 8 HA LYS 8 8.618 13.369 19.040 63 HB2 LYS 8 HB2 LYS 8 7.137 10.764 19.402 64 HB3 LYS 8 HB3 LYS 8 8.143 11.472 20.659 65 HG2 LYS 8 HG2 LYS 8 6.691 13.209 21.037 66 HG3 LYS 8 HG3 LYS 8 5.995 13.121 19.417 67 HD2 LYS 8 HD2 LYS 8 4.327 12.293 20.859 68 HD3 LYS 8 HD3 LYS 8 5.048 10.865 20.114 69 HE2 LYS 8 HE2 LYS 8 6.141 11.857 22.704 70 HE3 LYS 8 HE3 LYS 8 4.616 10.973 22.706 71 HZ1 LYS 8 HZ1 LYS 8 6.186 9.436 21.144 72 HZ2 LYS 8 HZ2 LYS 8 5.915 9.177 22.793 73 HZ3 LYS 8 HZ3 LYS 8 7.297 10.009 22.284 74 H GLN 9 H GLN 9 10.056 12.511 16.824 75 HA GLN 9 HA GLN 9 12.060 11.590 16.269 76 HB2 GLN 9 HB2 GLN 9 12.394 10.857 19.174 77 HB3 GLN 9 HB3 GLN 9 13.652 11.171 17.984 78 HG2 GLN 9 HG2 GLN 9 12.650 13.539 17.873 79 HG3 GLN 9 HG3 GLN 9 11.868 13.112 19.394 80 HE21 GLN 9 HE21 GLN 9 12.940 13.635 21.149 81 HE22 GLN 9 HE22 GLN 9 14.651 13.842 21.280 82 H ARG 10 H ARG 10 9.708 9.989 16.119 83 HA ARG 10 HA ARG 10 10.957 7.345 16.223 84 HB2 ARG 10 HB2 ARG 10 9.594 7.541 18.264 85 HB3 ARG 10 HB3 ARG 10 8.188 7.932 17.284 86 HG2 ARG 10 HG2 ARG 10 8.120 5.755 16.350 87 HG3 ARG 10 HG3 ARG 10 9.704 5.352 17.017 88 HD2 ARG 10 HD2 ARG 10 7.545 6.164 18.894 89 HD3 ARG 10 HD3 ARG 10 7.463 4.557 18.174 90 HE ARG 10 HE ARG 10 10.027 4.799 19.126 91 HH11 ARG 10 HH11 ARG 10 6.822 4.985 20.474 92 HH12 ARG 10 HH12 ARG 10 7.304 4.411 22.036 93 HH21 ARG 10 HH21 ARG 10 10.674 4.043 21.178 94 HH22 ARG 10 HH22 ARG 10 9.495 3.876 22.436 95 H CYS 11 H CYS 11 10.869 6.513 14.254 96 HA CYS 11 HA CYS 11 8.723 7.368 12.441 97 HB2 CYS 11 HB2 CYS 11 11.327 5.985 11.764 98 HB3 CYS 11 HB3 CYS 11 10.172 6.663 10.622 99 H VAL 12 H VAL 12 7.312 5.949 11.560 100 HA VAL 12 HA VAL 12 7.750 3.080 11.946 101 HB VAL 12 HB VAL 12 5.340 2.835 12.642 102 HG11 VAL 12 HG11 VAL 12 5.806 3.600 15.021 103 HG12 VAL 12 HG12 VAL 12 6.967 2.481 14.306 104 HG13 VAL 12 HG13 VAL 12 7.348 4.200 14.413 105 HG21 VAL 12 HG21 VAL 12 4.501 4.992 11.960 106 HG22 VAL 12 HG22 VAL 12 4.292 4.812 13.701 107 HG23 VAL 12 HG23 VAL 12 5.601 5.810 13.069 108 H THR 13 H THR 13 6.980 1.823 10.323 109 HA THR 13 HA THR 13 6.005 3.187 7.957 110 HB THR 13 HB THR 13 6.308 0.219 8.050 111 HG1 THR 13 HG1 THR 13 8.406 0.309 8.373 112 HG21 THR 13 HG21 THR 13 7.368 0.736 5.803 113 HG22 THR 13 HG22 THR 13 6.841 2.402 6.044 114 HG23 THR 13 HG23 THR 13 5.651 1.103 5.953 115 H TYR 14 H TYR 14 3.916 3.451 7.573 116 HA TYR 14 HA TYR 14 1.995 1.614 8.825 117 HB2 TYR 14 HB2 TYR 14 1.706 4.429 7.771 118 HB3 TYR 14 HB3 TYR 14 0.327 3.436 8.232 119 HD1 TYR 14 HD1 TYR 14 1.847 6.119 9.357 120 HD2 TYR 14 HD2 TYR 14 1.271 2.108 10.659 121 HE1 TYR 14 HE1 TYR 14 2.112 6.845 11.692 122 HE2 TYR 14 HE2 TYR 14 1.534 2.824 12.997 123 HH TYR 14 HH TYR 14 1.122 5.404 14.190 124 H CYS 15 H CYS 15 1.325 0.026 7.553 125 HA CYS 15 HA CYS 15 0.791 0.630 4.719 126 HB2 CYS 15 HB2 CYS 15 1.757 -2.026 5.793 127 HB3 CYS 15 HB3 CYS 15 1.525 -1.587 4.104 128 H ARG 16 H ARG 16 -1.237 0.292 4.100 129 HA ARG 16 HA ARG 16 -3.094 -0.962 5.941 130 HB2 ARG 16 HB2 ARG 16 -4.830 -0.150 4.423 131 HB3 ARG 16 HB3 ARG 16 -3.713 1.142 4.845 132 HG2 ARG 16 HG2 ARG 16 -2.541 0.734 2.681 133 HG3 ARG 16 HG3 ARG 16 -3.830 -0.397 2.263 134 HD2 ARG 16 HD2 ARG 16 -4.255 1.785 1.280 135 HD3 ARG 16 HD3 ARG 16 -5.474 1.406 2.496 136 HE ARG 16 HE ARG 16 -3.303 2.920 3.568 137 HH11 ARG 16 HH11 ARG 16 -6.274 3.143 1.768 138 HH12 ARG 16 HH12 ARG 16 -6.584 4.783 2.230 139 HH21 ARG 16 HH21 ARG 16 -3.700 5.080 4.185 140 HH22 ARG 16 HH22 ARG 16 -5.119 5.884 3.605 141 H GLY 17 H GLY 17 -3.768 -3.000 5.810 142 HA2 GLY 17 HA2 GLY 17 -2.929 -4.615 3.534 143 HA3 GLY 17 HA3 GLY 17 -3.589 -5.212 5.049 144 H ARG 18 H ARG 18 -4.470 -6.306 2.730 145 HA ARG 18 HA ARG 18 -7.155 -5.137 2.399 146 HB2 ARG 18 HB2 ARG 18 -7.176 -6.297 0.174 147 HB3 ARG 18 HB3 ARG 18 -6.009 -4.989 0.308 148 HG2 ARG 18 HG2 ARG 18 -4.213 -6.581 0.629 149 HG3 ARG 18 HG3 ARG 18 -5.367 -7.916 0.593 150 HD2 ARG 18 HD2 ARG 18 -4.722 -6.018 -1.660 151 HD3 ARG 18 HD3 ARG 18 -4.280 -7.723 -1.555 152 HE ARG 18 HE ARG 18 -7.009 -7.690 -1.358 153 HH11 ARG 18 HH11 ARG 18 -4.675 -6.531 -3.666 154 HH12 ARG 18 HH12 ARG 18 -5.731 -6.721 -5.026 155 HH21 ARG 18 HH21 ARG 18 -8.409 -7.944 -3.141 156 HH22 ARG 18 HH22 ARG 18 -7.855 -7.524 -4.727 157 HN1 NH2 19 H1 NH2 19 -8.796 -6.840 1.678 158 HN2 NH2 19 H2 NH2 19 -8.815 -8.336 2.500 Start of MODEL 10 1 H PCA 1 H PCA 1 0.549 -0.526 -0.373 2 HA PCA 1 HA PCA 1 1.285 1.568 -0.714 3 HB2 PCA 1 HB2 PCA 1 -0.872 3.289 -0.334 4 HB3 PCA 1 HB3 PCA 1 -0.722 2.334 -1.818 5 HG2 PCA 1 HG2 PCA 1 -2.290 1.626 0.720 6 HG3 PCA 1 HG3 PCA 1 -2.820 1.487 -0.971 7 H CYS 2 H CYS 2 2.554 2.067 0.777 8 HA CYS 2 HA CYS 2 1.573 2.532 3.518 9 HB2 CYS 2 HB2 CYS 2 4.317 1.564 2.685 10 HB3 CYS 2 HB3 CYS 2 3.745 1.779 4.336 11 H ARG 3 H ARG 3 2.962 4.033 4.801 12 HA ARG 3 HA ARG 3 4.369 6.032 3.199 13 HB2 ARG 3 HB2 ARG 3 3.128 7.873 4.286 14 HB3 ARG 3 HB3 ARG 3 2.096 6.871 3.274 15 HG2 ARG 3 HG2 ARG 3 0.734 6.961 5.059 16 HG3 ARG 3 HG3 ARG 3 1.753 5.641 5.637 17 HD2 ARG 3 HD2 ARG 3 3.065 7.136 6.957 18 HD3 ARG 3 HD3 ARG 3 2.288 8.544 6.232 19 HE ARG 3 HE ARG 3 1.290 6.936 8.387 20 HH11 ARG 3 HH11 ARG 3 0.409 9.048 5.764 21 HH12 ARG 3 HH12 ARG 3 -1.095 9.524 6.479 22 HH21 ARG 3 HH21 ARG 3 -0.687 7.555 9.341 23 HH22 ARG 3 HH22 ARG 3 -1.717 8.676 8.514 24 H ARG 4 H ARG 4 5.830 7.318 4.379 25 HA ARG 4 HA ARG 4 6.634 6.114 6.921 26 HB2 ARG 4 HB2 ARG 4 8.176 6.582 4.841 27 HB3 ARG 4 HB3 ARG 4 8.240 8.207 5.511 28 HG2 ARG 4 HG2 ARG 4 9.346 7.515 7.425 29 HG3 ARG 4 HG3 ARG 4 8.837 5.836 7.231 30 HD2 ARG 4 HD2 ARG 4 10.478 5.370 5.718 31 HD3 ARG 4 HD3 ARG 4 10.515 7.017 5.090 32 HE ARG 4 HE ARG 4 11.486 6.934 7.751 33 HH11 ARG 4 HH11 ARG 4 12.364 6.159 4.472 34 HH12 ARG 4 HH12 ARG 4 14.065 6.342 4.746 35 HH21 ARG 4 HH21 ARG 4 13.722 7.177 8.125 36 HH22 ARG 4 HH22 ARG 4 14.837 6.921 6.825 37 H LEU 5 H LEU 5 5.993 7.044 8.739 38 HA LEU 5 HA LEU 5 5.758 9.979 8.816 39 HB2 LEU 5 HB2 LEU 5 3.533 9.202 8.812 40 HB3 LEU 5 HB3 LEU 5 3.907 7.893 9.932 41 HG LEU 5 HG LEU 5 4.206 9.537 11.734 42 HD11 LEU 5 HD11 LEU 5 4.565 11.671 11.265 43 HD12 LEU 5 HD12 LEU 5 2.927 11.796 10.625 44 HD13 LEU 5 HD13 LEU 5 4.262 11.371 9.553 45 HD21 LEU 5 HD21 LEU 5 1.817 10.235 11.887 46 HD22 LEU 5 HD22 LEU 5 2.050 8.523 11.530 47 HD23 LEU 5 HD23 LEU 5 1.589 9.639 10.243 48 H CYS 6 H CYS 6 6.952 10.919 10.333 49 HA CYS 6 HA CYS 6 7.991 9.245 12.524 50 HB2 CYS 6 HB2 CYS 6 9.207 11.728 11.292 51 HB3 CYS 6 HB3 CYS 6 9.905 10.788 12.608 52 H TYR 7 H TYR 7 7.374 9.730 14.521 53 HA TYR 7 HA TYR 7 6.582 12.480 15.155 54 HB2 TYR 7 HB2 TYR 7 4.671 10.626 14.686 55 HB3 TYR 7 HB3 TYR 7 4.939 10.359 16.405 56 HD1 TYR 7 HD1 TYR 7 4.743 13.383 14.205 57 HD2 TYR 7 HD2 TYR 7 3.354 11.402 17.704 58 HE1 TYR 7 HE1 TYR 7 3.310 15.313 14.722 59 HE2 TYR 7 HE2 TYR 7 1.916 13.326 18.230 60 HH TYR 7 HH TYR 7 2.072 15.978 17.563 61 H LYS 8 H LYS 8 7.112 13.155 17.182 62 HA LYS 8 HA LYS 8 8.316 13.219 19.115 63 HB2 LYS 8 HB2 LYS 8 7.227 10.427 19.500 64 HB3 LYS 8 HB3 LYS 8 7.782 11.522 20.759 65 HG2 LYS 8 HG2 LYS 8 5.938 13.094 19.976 66 HG3 LYS 8 HG3 LYS 8 5.305 11.712 19.079 67 HD2 LYS 8 HD2 LYS 8 4.145 11.483 21.040 68 HD3 LYS 8 HD3 LYS 8 5.570 10.508 21.409 69 HE2 LYS 8 HE2 LYS 8 5.420 11.818 23.294 70 HE3 LYS 8 HE3 LYS 8 6.527 12.767 22.303 71 HZ1 LYS 8 HZ1 LYS 8 3.599 13.230 22.442 72 HZ2 LYS 8 HZ2 LYS 8 4.741 14.196 21.655 73 HZ3 LYS 8 HZ3 LYS 8 4.742 14.092 23.343 74 H GLN 9 H GLN 9 9.855 12.528 16.922 75 HA GLN 9 HA GLN 9 11.907 11.716 16.372 76 HB2 GLN 9 HB2 GLN 9 12.225 10.945 19.270 77 HB3 GLN 9 HB3 GLN 9 13.488 11.339 18.111 78 HG2 GLN 9 HG2 GLN 9 12.362 13.657 18.017 79 HG3 GLN 9 HG3 GLN 9 11.593 13.164 19.526 80 HE21 GLN 9 HE21 GLN 9 12.771 13.100 21.379 81 HE22 GLN 9 HE22 GLN 9 14.410 13.632 21.493 82 H ARG 10 H ARG 10 9.649 9.992 16.148 83 HA ARG 10 HA ARG 10 11.041 7.420 16.216 84 HB2 ARG 10 HB2 ARG 10 9.647 7.482 18.238 85 HB3 ARG 10 HB3 ARG 10 8.232 7.838 17.255 86 HG2 ARG 10 HG2 ARG 10 8.658 5.644 16.077 87 HG3 ARG 10 HG3 ARG 10 9.829 5.297 17.351 88 HD2 ARG 10 HD2 ARG 10 8.182 5.256 19.012 89 HD3 ARG 10 HD3 ARG 10 7.012 6.095 17.995 90 HE ARG 10 HE ARG 10 7.639 3.672 16.763 91 HH11 ARG 10 HH11 ARG 10 6.083 4.830 19.654 92 HH12 ARG 10 HH12 ARG 10 5.022 3.467 19.786 93 HH21 ARG 10 HH21 ARG 10 6.248 1.872 16.926 94 HH22 ARG 10 HH22 ARG 10 5.117 1.785 18.233 95 H CYS 11 H CYS 11 11.025 6.622 14.230 96 HA CYS 11 HA CYS 11 8.875 7.412 12.395 97 HB2 CYS 11 HB2 CYS 11 11.594 6.215 11.820 98 HB3 CYS 11 HB3 CYS 11 10.409 6.676 10.602 99 H VAL 12 H VAL 12 7.489 5.968 11.550 100 HA VAL 12 HA VAL 12 8.058 3.111 11.767 101 HB VAL 12 HB VAL 12 5.715 2.717 12.624 102 HG11 VAL 12 HG11 VAL 12 7.603 2.387 14.073 103 HG12 VAL 12 HG12 VAL 12 7.709 4.117 14.400 104 HG13 VAL 12 HG13 VAL 12 6.326 3.191 14.984 105 HG21 VAL 12 HG21 VAL 12 4.778 4.907 12.146 106 HG22 VAL 12 HG22 VAL 12 4.660 4.557 13.870 107 HG23 VAL 12 HG23 VAL 12 5.904 5.657 13.278 108 H THR 13 H THR 13 6.930 1.822 10.297 109 HA THR 13 HA THR 13 5.898 3.272 7.995 110 HB THR 13 HB THR 13 6.024 0.296 8.017 111 HG1 THR 13 HG1 THR 13 7.994 0.656 8.922 112 HG21 THR 13 HG21 THR 13 5.499 0.922 5.904 113 HG22 THR 13 HG22 THR 13 7.245 1.130 5.762 114 HG23 THR 13 HG23 THR 13 6.213 2.523 6.087 115 H TYR 14 H TYR 14 3.807 3.785 8.037 116 HA TYR 14 HA TYR 14 1.897 1.939 9.276 117 HB2 TYR 14 HB2 TYR 14 1.746 4.854 8.528 118 HB3 TYR 14 HB3 TYR 14 0.310 3.927 8.946 119 HD1 TYR 14 HD1 TYR 14 2.151 6.319 10.276 120 HD2 TYR 14 HD2 TYR 14 1.183 2.272 11.164 121 HE1 TYR 14 HE1 TYR 14 2.577 6.746 12.660 122 HE2 TYR 14 HE2 TYR 14 1.604 2.689 13.551 123 HH TYR 14 HH TYR 14 1.872 5.765 14.860 124 H CYS 15 H CYS 15 0.894 0.552 7.995 125 HA CYS 15 HA CYS 15 0.407 1.313 5.190 126 HB2 CYS 15 HB2 CYS 15 0.649 -1.462 6.374 127 HB3 CYS 15 HB3 CYS 15 0.390 -1.084 4.675 128 H ARG 16 H ARG 16 -1.621 1.181 4.358 129 HA ARG 16 HA ARG 16 -3.800 1.013 6.233 130 HB2 ARG 16 HB2 ARG 16 -3.838 1.403 3.235 131 HB3 ARG 16 HB3 ARG 16 -5.209 1.619 4.315 132 HG2 ARG 16 HG2 ARG 16 -3.715 3.355 5.499 133 HG3 ARG 16 HG3 ARG 16 -2.760 3.308 4.016 134 HD2 ARG 16 HD2 ARG 16 -5.694 3.969 4.245 135 HD3 ARG 16 HD3 ARG 16 -4.386 5.107 3.922 136 HE ARG 16 HE ARG 16 -4.331 3.101 1.968 137 HH11 ARG 16 HH11 ARG 16 -6.326 5.761 2.998 138 HH12 ARG 16 HH12 ARG 16 -6.967 6.064 1.417 139 HH21 ARG 16 HH21 ARG 16 -5.167 3.489 -0.119 140 HH22 ARG 16 HH22 ARG 16 -6.307 4.769 -0.355 141 H GLY 17 H GLY 17 -4.939 -0.747 6.705 142 HA2 GLY 17 HA2 GLY 17 -4.577 -3.134 5.039 143 HA3 GLY 17 HA3 GLY 17 -5.170 -3.112 6.693 144 H ARG 18 H ARG 18 -7.288 -3.339 6.988 145 HA ARG 18 HA ARG 18 -9.042 -2.983 4.650 146 HB2 ARG 18 HB2 ARG 18 -9.640 -4.650 7.092 147 HB3 ARG 18 HB3 ARG 18 -10.478 -4.665 5.546 148 HG2 ARG 18 HG2 ARG 18 -8.492 -5.605 4.476 149 HG3 ARG 18 HG3 ARG 18 -7.654 -5.592 6.030 150 HD2 ARG 18 HD2 ARG 18 -8.417 -7.779 5.858 151 HD3 ARG 18 HD3 ARG 18 -9.640 -7.004 6.863 152 HE ARG 18 HE ARG 18 -10.610 -6.740 4.338 153 HH11 ARG 18 HH11 ARG 18 -9.506 -9.436 6.246 154 HH12 ARG 18 HH12 ARG 18 -10.561 -10.577 5.480 155 HH21 ARG 18 HH21 ARG 18 -12.002 -8.233 3.323 156 HH22 ARG 18 HH22 ARG 18 -11.980 -9.893 3.817 157 HN1 NH2 19 H1 NH2 19 -9.414 -2.989 8.201 158 HN2 NH2 19 H2 NH2 19 -10.389 -1.592 8.328 Start of MODEL 11 1 H PCA 1 H PCA 1 2.611 0.312 -1.043 2 HA PCA 1 HA PCA 1 1.345 2.153 -0.812 3 HB2 PCA 1 HB2 PCA 1 -1.151 1.345 0.120 4 HB3 PCA 1 HB3 PCA 1 -0.699 1.117 -1.577 5 HG2 PCA 1 HG2 PCA 1 -0.441 -0.895 0.722 6 HG3 PCA 1 HG3 PCA 1 -1.068 -1.177 -0.918 7 H CYS 2 H CYS 2 2.924 2.432 0.725 8 HA CYS 2 HA CYS 2 1.934 2.343 3.494 9 HB2 CYS 2 HB2 CYS 2 4.751 1.733 2.576 10 HB3 CYS 2 HB3 CYS 2 4.249 1.887 4.256 11 H ARG 3 H ARG 3 2.843 3.970 4.903 12 HA ARG 3 HA ARG 3 3.965 6.284 3.469 13 HB2 ARG 3 HB2 ARG 3 1.863 6.401 5.639 14 HB3 ARG 3 HB3 ARG 3 2.573 7.777 4.805 15 HG2 ARG 3 HG2 ARG 3 1.636 6.801 2.671 16 HG3 ARG 3 HG3 ARG 3 0.725 5.688 3.693 17 HD2 ARG 3 HD2 ARG 3 -0.521 7.419 4.660 18 HD3 ARG 3 HD3 ARG 3 0.613 8.655 4.119 19 HE ARG 3 HE ARG 3 -1.590 7.581 2.649 20 HH11 ARG 3 HH11 ARG 3 1.586 8.977 2.350 21 HH12 ARG 3 HH12 ARG 3 1.313 9.581 0.750 22 HH21 ARG 3 HH21 ARG 3 -1.962 8.371 0.543 23 HH22 ARG 3 HH22 ARG 3 -0.706 9.236 -0.278 24 H ARG 4 H ARG 4 5.620 7.315 4.450 25 HA ARG 4 HA ARG 4 6.570 6.179 6.977 26 HB2 ARG 4 HB2 ARG 4 7.971 6.437 4.772 27 HB3 ARG 4 HB3 ARG 4 8.164 8.097 5.321 28 HG2 ARG 4 HG2 ARG 4 9.286 7.420 7.284 29 HG3 ARG 4 HG3 ARG 4 8.831 5.732 7.047 30 HD2 ARG 4 HD2 ARG 4 10.998 5.694 6.299 31 HD3 ARG 4 HD3 ARG 4 10.140 6.022 4.794 32 HE ARG 4 HE ARG 4 10.881 8.430 6.110 33 HH11 ARG 4 HH11 ARG 4 12.132 5.833 4.159 34 HH12 ARG 4 HH12 ARG 4 13.410 6.784 3.480 35 HH21 ARG 4 HH21 ARG 4 12.560 9.694 5.222 36 HH22 ARG 4 HH22 ARG 4 13.654 8.980 4.085 37 H LEU 5 H LEU 5 5.877 7.229 8.724 38 HA LEU 5 HA LEU 5 6.023 10.168 8.721 39 HB2 LEU 5 HB2 LEU 5 3.690 9.432 8.605 40 HB3 LEU 5 HB3 LEU 5 3.925 8.462 10.058 41 HG LEU 5 HG LEU 5 4.286 10.504 11.361 42 HD11 LEU 5 HD11 LEU 5 4.509 11.674 8.736 43 HD12 LEU 5 HD12 LEU 5 4.957 12.338 10.307 44 HD13 LEU 5 HD13 LEU 5 3.307 12.521 9.711 45 HD21 LEU 5 HD21 LEU 5 1.778 11.188 9.992 46 HD22 LEU 5 HD22 LEU 5 2.080 10.794 11.684 47 HD23 LEU 5 HD23 LEU 5 1.919 9.502 10.493 48 H CYS 6 H CYS 6 7.184 11.027 10.323 49 HA CYS 6 HA CYS 6 8.021 9.252 12.518 50 HB2 CYS 6 HB2 CYS 6 9.411 11.719 11.453 51 HB3 CYS 6 HB3 CYS 6 10.015 10.652 12.716 52 H TYR 7 H TYR 7 7.318 9.698 14.493 53 HA TYR 7 HA TYR 7 6.553 12.465 15.136 54 HB2 TYR 7 HB2 TYR 7 4.666 10.615 14.692 55 HB3 TYR 7 HB3 TYR 7 4.993 10.263 16.386 56 HD1 TYR 7 HD1 TYR 7 4.716 13.418 14.389 57 HD2 TYR 7 HD2 TYR 7 3.390 11.183 17.758 58 HE1 TYR 7 HE1 TYR 7 3.265 15.290 15.051 59 HE2 TYR 7 HE2 TYR 7 1.934 13.048 18.429 60 HH TYR 7 HH TYR 7 2.237 16.099 17.345 61 H LYS 8 H LYS 8 7.143 13.186 17.119 62 HA LYS 8 HA LYS 8 8.384 13.303 19.027 63 HB2 LYS 8 HB2 LYS 8 7.023 10.632 19.364 64 HB3 LYS 8 HB3 LYS 8 8.004 11.362 20.628 65 HG2 LYS 8 HG2 LYS 8 6.513 13.317 20.629 66 HG3 LYS 8 HG3 LYS 8 5.511 12.530 19.408 67 HD2 LYS 8 HD2 LYS 8 5.077 10.684 20.960 68 HD3 LYS 8 HD3 LYS 8 6.078 11.476 22.180 69 HE2 LYS 8 HE2 LYS 8 3.815 12.992 20.974 70 HE3 LYS 8 HE3 LYS 8 3.456 11.748 22.170 71 HZ1 LYS 8 HZ1 LYS 8 5.594 13.479 22.972 72 HZ2 LYS 8 HZ2 LYS 8 4.195 13.033 23.811 73 HZ3 LYS 8 HZ3 LYS 8 4.149 14.318 22.711 74 H GLN 9 H GLN 9 9.872 12.533 16.813 75 HA GLN 9 HA GLN 9 11.924 11.720 16.261 76 HB2 GLN 9 HB2 GLN 9 12.283 10.985 19.162 77 HB3 GLN 9 HB3 GLN 9 13.527 11.372 17.980 78 HG2 GLN 9 HG2 GLN 9 11.604 13.224 19.342 79 HG3 GLN 9 HG3 GLN 9 13.366 13.252 19.365 80 HE21 GLN 9 HE21 GLN 9 13.985 13.029 16.730 81 HE22 GLN 9 HE22 GLN 9 13.407 14.407 15.865 82 H ARG 10 H ARG 10 9.656 10.003 16.092 83 HA ARG 10 HA ARG 10 11.038 7.426 16.183 84 HB2 ARG 10 HB2 ARG 10 9.602 7.635 18.224 85 HB3 ARG 10 HB3 ARG 10 8.204 7.781 17.168 86 HG2 ARG 10 HG2 ARG 10 8.787 5.543 16.221 87 HG3 ARG 10 HG3 ARG 10 10.021 5.405 17.475 88 HD2 ARG 10 HD2 ARG 10 8.053 4.263 18.225 89 HD3 ARG 10 HD3 ARG 10 8.238 5.735 19.178 90 HE ARG 10 HE ARG 10 6.544 6.112 16.908 91 HH11 ARG 10 HH11 ARG 10 6.655 4.908 20.173 92 HH12 ARG 10 HH12 ARG 10 4.964 5.154 20.459 93 HH21 ARG 10 HH21 ARG 10 4.316 6.440 17.273 94 HH22 ARG 10 HH22 ARG 10 3.635 6.025 18.809 95 H CYS 11 H CYS 11 10.997 6.601 14.209 96 HA CYS 11 HA CYS 11 8.845 7.386 12.377 97 HB2 CYS 11 HB2 CYS 11 11.506 6.071 11.783 98 HB3 CYS 11 HB3 CYS 11 10.336 6.617 10.586 99 H VAL 12 H VAL 12 7.418 5.958 11.570 100 HA VAL 12 HA VAL 12 7.906 3.092 11.909 101 HB VAL 12 HB VAL 12 5.598 2.747 12.746 102 HG11 VAL 12 HG11 VAL 12 7.378 2.689 14.342 103 HG12 VAL 12 HG12 VAL 12 7.432 4.452 14.424 104 HG13 VAL 12 HG13 VAL 12 6.037 3.580 15.060 105 HG21 VAL 12 HG21 VAL 12 4.501 4.776 13.797 106 HG22 VAL 12 HG22 VAL 12 5.609 5.755 12.835 107 HG23 VAL 12 HG23 VAL 12 4.453 4.689 12.035 108 H THR 13 H THR 13 6.939 1.797 10.381 109 HA THR 13 HA THR 13 5.974 3.170 8.013 110 HB THR 13 HB THR 13 6.123 0.191 8.154 111 HG1 THR 13 HG1 THR 13 8.170 0.243 8.657 112 HG21 THR 13 HG21 THR 13 6.640 2.324 6.100 113 HG22 THR 13 HG22 THR 13 5.470 1.004 6.051 114 HG23 THR 13 HG23 THR 13 7.192 0.665 5.869 115 H TYR 14 H TYR 14 3.886 3.565 7.737 116 HA TYR 14 HA TYR 14 1.920 1.816 9.044 117 HB2 TYR 14 HB2 TYR 14 1.788 4.673 8.094 118 HB3 TYR 14 HB3 TYR 14 0.339 3.759 8.493 119 HD1 TYR 14 HD1 TYR 14 2.036 6.269 9.762 120 HD2 TYR 14 HD2 TYR 14 1.148 2.256 10.861 121 HE1 TYR 14 HE1 TYR 14 2.320 6.861 12.132 122 HE2 TYR 14 HE2 TYR 14 1.428 2.836 13.234 123 HH TYR 14 HH TYR 14 1.625 6.056 14.327 124 H CYS 15 H CYS 15 1.118 0.290 7.773 125 HA CYS 15 HA CYS 15 0.584 0.951 4.950 126 HB2 CYS 15 HB2 CYS 15 1.223 -1.788 6.062 127 HB3 CYS 15 HB3 CYS 15 1.020 -1.357 4.367 128 H ARG 16 H ARG 16 -1.420 0.579 4.172 129 HA ARG 16 HA ARG 16 -3.485 -0.118 6.076 130 HB2 ARG 16 HB2 ARG 16 -3.571 0.797 3.201 131 HB3 ARG 16 HB3 ARG 16 -5.011 0.396 4.128 132 HG2 ARG 16 HG2 ARG 16 -4.317 2.136 5.789 133 HG3 ARG 16 HG3 ARG 16 -3.051 2.613 4.656 134 HD2 ARG 16 HD2 ARG 16 -5.066 2.722 2.968 135 HD3 ARG 16 HD3 ARG 16 -6.009 2.909 4.446 136 HE ARG 16 HE ARG 16 -4.326 4.864 3.229 137 HH11 ARG 16 HH11 ARG 16 -5.540 3.721 6.285 138 HH12 ARG 16 HH12 ARG 16 -5.373 5.255 7.074 139 HH21 ARG 16 HH21 ARG 16 -4.103 6.888 4.256 140 HH22 ARG 16 HH22 ARG 16 -4.556 7.056 5.918 141 H GLY 17 H GLY 17 -4.303 -2.086 6.331 142 HA2 GLY 17 HA2 GLY 17 -3.770 -4.092 4.237 143 HA3 GLY 17 HA3 GLY 17 -4.016 -4.453 5.939 144 H ARG 18 H ARG 18 -5.395 -5.771 3.903 145 HA ARG 18 HA ARG 18 -8.069 -4.596 3.865 146 HB2 ARG 18 HB2 ARG 18 -7.179 -5.476 1.758 147 HB3 ARG 18 HB3 ARG 18 -6.979 -7.060 2.495 148 HG2 ARG 18 HG2 ARG 18 -8.958 -7.022 1.115 149 HG3 ARG 18 HG3 ARG 18 -9.407 -7.205 2.812 150 HD2 ARG 18 HD2 ARG 18 -9.284 -4.471 1.632 151 HD3 ARG 18 HD3 ARG 18 -10.663 -5.502 1.254 152 HE ARG 18 HE ARG 18 -10.116 -5.369 4.060 153 HH11 ARG 18 HH11 ARG 18 -11.671 -3.750 1.398 154 HH12 ARG 18 HH12 ARG 18 -12.818 -2.925 2.400 155 HH21 ARG 18 HH21 ARG 18 -11.621 -4.287 5.389 156 HH22 ARG 18 HH22 ARG 18 -12.788 -3.230 4.671 157 HN1 NH2 19 H1 NH2 19 -8.367 -4.915 6.177 158 HN2 NH2 19 H2 NH2 19 -8.862 -6.423 6.808 Start of MODEL 12 1 H PCA 1 H PCA 1 -0.249 -0.486 -0.100 2 HA PCA 1 HA PCA 1 1.595 0.766 -0.380 3 HB2 PCA 1 HB2 PCA 1 0.812 3.439 -0.336 4 HB3 PCA 1 HB3 PCA 1 0.528 2.432 -1.766 5 HG2 PCA 1 HG2 PCA 1 -1.404 2.998 0.546 6 HG3 PCA 1 HG3 PCA 1 -1.743 3.025 -1.199 7 H CYS 2 H CYS 2 2.869 2.185 0.893 8 HA CYS 2 HA CYS 2 2.005 2.329 3.707 9 HB2 CYS 2 HB2 CYS 2 4.751 1.595 2.668 10 HB3 CYS 2 HB3 CYS 2 4.319 1.780 4.364 11 H ARG 3 H ARG 3 2.813 4.051 4.945 12 HA ARG 3 HA ARG 3 4.071 6.217 3.395 13 HB2 ARG 3 HB2 ARG 3 1.977 6.521 5.556 14 HB3 ARG 3 HB3 ARG 3 2.745 7.830 4.668 15 HG2 ARG 3 HG2 ARG 3 1.072 5.685 3.382 16 HG3 ARG 3 HG3 ARG 3 0.450 7.255 3.897 17 HD2 ARG 3 HD2 ARG 3 1.559 8.389 2.243 18 HD3 ARG 3 HD3 ARG 3 2.846 7.188 2.136 19 HE ARG 3 HE ARG 3 1.648 6.138 0.507 20 HH11 ARG 3 HH11 ARG 3 -0.514 8.147 2.351 21 HH12 ARG 3 HH12 ARG 3 -1.879 7.846 1.327 22 HH21 ARG 3 HH21 ARG 3 -0.139 5.733 -0.850 23 HH22 ARG 3 HH22 ARG 3 -1.664 6.471 -0.494 24 H ARG 4 H ARG 4 5.676 7.378 4.378 25 HA ARG 4 HA ARG 4 6.709 6.249 6.871 26 HB2 ARG 4 HB2 ARG 4 8.285 6.319 5.038 27 HB3 ARG 4 HB3 ARG 4 7.984 8.035 4.795 28 HG2 ARG 4 HG2 ARG 4 9.287 8.655 6.545 29 HG3 ARG 4 HG3 ARG 4 8.936 7.193 7.469 30 HD2 ARG 4 HD2 ARG 4 10.605 6.002 6.477 31 HD3 ARG 4 HD3 ARG 4 10.472 6.879 4.953 32 HE ARG 4 HE ARG 4 12.176 7.514 7.171 33 HH11 ARG 4 HH11 ARG 4 10.479 8.812 4.421 34 HH12 ARG 4 HH12 ARG 4 11.535 10.175 4.248 35 HH21 ARG 4 HH21 ARG 4 13.573 9.304 6.952 36 HH22 ARG 4 HH22 ARG 4 13.295 10.453 5.688 37 H LEU 5 H LEU 5 5.956 7.221 8.641 38 HA LEU 5 HA LEU 5 5.985 10.164 8.717 39 HB2 LEU 5 HB2 LEU 5 3.684 9.320 8.588 40 HB3 LEU 5 HB3 LEU 5 3.969 8.344 10.028 41 HG LEU 5 HG LEU 5 4.221 10.364 11.367 42 HD11 LEU 5 HD11 LEU 5 4.507 11.596 8.791 43 HD12 LEU 5 HD12 LEU 5 4.833 12.258 10.391 44 HD13 LEU 5 HD13 LEU 5 3.215 12.377 9.702 45 HD21 LEU 5 HD21 LEU 5 1.730 11.061 10.011 46 HD22 LEU 5 HD22 LEU 5 2.010 10.526 11.667 47 HD23 LEU 5 HD23 LEU 5 1.889 9.341 10.366 48 H CYS 6 H CYS 6 7.094 11.038 10.352 49 HA CYS 6 HA CYS 6 7.987 9.246 12.513 50 HB2 CYS 6 HB2 CYS 6 9.354 11.726 11.447 51 HB3 CYS 6 HB3 CYS 6 9.968 10.670 12.715 52 H TYR 7 H TYR 7 7.300 9.684 14.497 53 HA TYR 7 HA TYR 7 6.510 12.439 15.151 54 HB2 TYR 7 HB2 TYR 7 4.641 10.563 14.710 55 HB3 TYR 7 HB3 TYR 7 4.967 10.234 16.407 56 HD1 TYR 7 HD1 TYR 7 4.665 13.362 14.375 57 HD2 TYR 7 HD2 TYR 7 3.351 11.152 17.765 58 HE1 TYR 7 HE1 TYR 7 3.194 15.228 15.014 59 HE2 TYR 7 HE2 TYR 7 1.876 13.010 18.413 60 HH TYR 7 HH TYR 7 1.526 15.875 16.370 61 H LYS 8 H LYS 8 7.101 13.159 17.134 62 HA LYS 8 HA LYS 8 8.346 13.277 19.039 63 HB2 LYS 8 HB2 LYS 8 7.282 10.489 19.513 64 HB3 LYS 8 HB3 LYS 8 7.858 11.618 20.733 65 HG2 LYS 8 HG2 LYS 8 6.002 13.086 20.331 66 HG3 LYS 8 HG3 LYS 8 5.464 12.098 18.971 67 HD2 LYS 8 HD2 LYS 8 4.070 11.367 20.658 68 HD3 LYS 8 HD3 LYS 8 5.384 10.192 20.751 69 HE2 LYS 8 HE2 LYS 8 4.939 10.853 22.974 70 HE3 LYS 8 HE3 LYS 8 6.422 11.685 22.507 71 HZ1 LYS 8 HZ1 LYS 8 4.168 13.270 21.870 72 HZ2 LYS 8 HZ2 LYS 8 5.463 13.628 22.896 73 HZ3 LYS 8 HZ3 LYS 8 4.104 12.820 23.499 74 H GLN 9 H GLN 9 9.833 12.522 16.817 75 HA GLN 9 HA GLN 9 11.887 11.724 16.257 76 HB2 GLN 9 HB2 GLN 9 12.256 10.987 19.157 77 HB3 GLN 9 HB3 GLN 9 13.498 11.375 17.973 78 HG2 GLN 9 HG2 GLN 9 11.507 13.265 19.202 79 HG3 GLN 9 HG3 GLN 9 13.248 13.218 19.476 80 HE21 GLN 9 HE21 GLN 9 14.611 14.148 18.015 81 HE22 GLN 9 HE22 GLN 9 14.071 15.091 16.673 82 H ARG 10 H ARG 10 9.631 9.993 16.088 83 HA ARG 10 HA ARG 10 11.029 7.425 16.167 84 HB2 ARG 10 HB2 ARG 10 9.568 7.661 18.212 85 HB3 ARG 10 HB3 ARG 10 8.183 7.719 17.130 86 HG2 ARG 10 HG2 ARG 10 8.955 5.481 16.237 87 HG3 ARG 10 HG3 ARG 10 10.070 5.434 17.605 88 HD2 ARG 10 HD2 ARG 10 8.283 5.469 19.170 89 HD3 ARG 10 HD3 ARG 10 7.106 5.853 17.914 90 HE ARG 10 HE ARG 10 7.010 3.626 17.362 91 HH11 ARG 10 HH11 ARG 10 9.743 4.193 19.443 92 HH12 ARG 10 HH12 ARG 10 10.078 2.510 19.678 93 HH21 ARG 10 HH21 ARG 10 7.441 1.407 17.664 94 HH22 ARG 10 HH22 ARG 10 8.769 0.926 18.666 95 H CYS 11 H CYS 11 10.987 6.601 14.193 96 HA CYS 11 HA CYS 11 8.824 7.377 12.370 97 HB2 CYS 11 HB2 CYS 11 11.501 6.101 11.770 98 HB3 CYS 11 HB3 CYS 11 10.319 6.616 10.571 99 H VAL 12 H VAL 12 7.413 5.938 11.554 100 HA VAL 12 HA VAL 12 7.933 3.076 11.853 101 HB VAL 12 HB VAL 12 5.558 2.765 12.678 102 HG11 VAL 12 HG11 VAL 12 7.576 4.129 14.453 103 HG12 VAL 12 HG12 VAL 12 6.161 3.251 15.036 104 HG13 VAL 12 HG13 VAL 12 7.425 2.399 14.148 105 HG21 VAL 12 HG21 VAL 12 5.836 5.695 13.336 106 HG22 VAL 12 HG22 VAL 12 4.741 5.010 12.136 107 HG23 VAL 12 HG23 VAL 12 4.520 4.638 13.845 108 H THR 13 H THR 13 6.993 1.811 10.300 109 HA THR 13 HA THR 13 5.915 3.212 8.000 110 HB THR 13 HB THR 13 6.141 0.236 8.062 111 HG1 THR 13 HG1 THR 13 8.330 0.295 7.954 112 HG21 THR 13 HG21 THR 13 5.436 1.030 5.988 113 HG22 THR 13 HG22 THR 13 7.175 0.839 5.766 114 HG23 THR 13 HG23 THR 13 6.493 2.439 6.059 115 H TYR 14 H TYR 14 3.810 3.665 7.996 116 HA TYR 14 HA TYR 14 1.929 1.805 9.247 117 HB2 TYR 14 HB2 TYR 14 1.690 4.673 8.350 118 HB3 TYR 14 HB3 TYR 14 0.288 3.716 8.816 119 HD1 TYR 14 HD1 TYR 14 2.019 6.249 10.018 120 HD2 TYR 14 HD2 TYR 14 1.229 2.217 11.122 121 HE1 TYR 14 HE1 TYR 14 2.417 6.823 12.376 122 HE2 TYR 14 HE2 TYR 14 1.625 2.779 13.483 123 HH TYR 14 HH TYR 14 1.447 5.453 14.791 124 H CYS 15 H CYS 15 1.100 0.292 7.976 125 HA CYS 15 HA CYS 15 0.465 0.996 5.185 126 HB2 CYS 15 HB2 CYS 15 1.135 -1.767 6.210 127 HB3 CYS 15 HB3 CYS 15 0.929 -1.274 4.533 128 H ARG 16 H ARG 16 -1.604 0.853 4.609 129 HA ARG 16 HA ARG 16 -3.546 -0.099 6.529 130 HB2 ARG 16 HB2 ARG 16 -5.212 0.795 4.977 131 HB3 ARG 16 HB3 ARG 16 -3.955 1.982 5.304 132 HG2 ARG 16 HG2 ARG 16 -2.864 1.243 3.153 133 HG3 ARG 16 HG3 ARG 16 -4.342 0.338 2.821 134 HD2 ARG 16 HD2 ARG 16 -5.500 2.629 3.326 135 HD3 ARG 16 HD3 ARG 16 -3.908 3.288 2.956 136 HE ARG 16 HE ARG 16 -4.297 2.858 0.748 137 HH11 ARG 16 HH11 ARG 16 -6.499 0.962 2.665 138 HH12 ARG 16 HH12 ARG 16 -7.394 0.382 1.300 139 HH21 ARG 16 HH21 ARG 16 -5.467 2.099 -1.057 140 HH22 ARG 16 HH22 ARG 16 -6.805 1.028 -0.817 141 H GLY 17 H GLY 17 -4.457 -2.049 6.536 142 HA2 GLY 17 HA2 GLY 17 -5.590 -3.603 4.772 143 HA3 GLY 17 HA3 GLY 17 -3.922 -3.833 4.269 144 H ARG 18 H ARG 18 -3.884 -6.019 4.752 145 HA ARG 18 HA ARG 18 -4.763 -7.174 7.149 146 HB2 ARG 18 HB2 ARG 18 -2.715 -8.040 5.117 147 HB3 ARG 18 HB3 ARG 18 -3.115 -9.023 6.519 148 HG2 ARG 18 HG2 ARG 18 -5.303 -9.393 5.779 149 HG3 ARG 18 HG3 ARG 18 -5.222 -8.072 4.612 150 HD2 ARG 18 HD2 ARG 18 -4.927 -9.841 3.202 151 HD3 ARG 18 HD3 ARG 18 -3.247 -9.532 3.638 152 HE ARG 18 HE ARG 18 -4.382 -11.373 5.448 153 HH11 ARG 18 HH11 ARG 18 -3.277 -11.130 2.156 154 HH12 ARG 18 HH12 ARG 18 -2.867 -12.808 2.031 155 HH21 ARG 18 HH21 ARG 18 -3.846 -13.584 5.297 156 HH22 ARG 18 HH22 ARG 18 -3.191 -14.204 3.819 157 HN1 NH2 19 H1 NH2 19 -4.038 -6.877 9.143 158 HN2 NH2 19 H2 NH2 19 -2.446 -6.511 9.642 Start of MODEL 13 1 H PCA 1 H PCA 1 3.300 -0.203 -0.462 2 HA PCA 1 HA PCA 1 2.485 1.857 -0.840 3 HB2 PCA 1 HB2 PCA 1 -0.294 1.690 -0.752 4 HB3 PCA 1 HB3 PCA 1 0.606 1.114 -2.165 5 HG2 PCA 1 HG2 PCA 1 -0.345 -0.518 0.249 6 HG3 PCA 1 HG3 PCA 1 -0.469 -0.935 -1.475 7 H CYS 2 H CYS 2 3.534 1.993 1.142 8 HA CYS 2 HA CYS 2 1.757 2.309 3.472 9 HB2 CYS 2 HB2 CYS 2 4.746 1.852 3.502 10 HB3 CYS 2 HB3 CYS 2 3.667 1.874 4.892 11 H ARG 3 H ARG 3 2.855 3.905 5.123 12 HA ARG 3 HA ARG 3 3.773 6.279 3.642 13 HB2 ARG 3 HB2 ARG 3 1.862 6.286 5.985 14 HB3 ARG 3 HB3 ARG 3 2.419 7.691 5.087 15 HG2 ARG 3 HG2 ARG 3 1.365 6.532 3.043 16 HG3 ARG 3 HG3 ARG 3 0.515 5.549 4.238 17 HD2 ARG 3 HD2 ARG 3 -0.630 7.382 5.110 18 HD3 ARG 3 HD3 ARG 3 0.511 8.538 4.424 19 HE ARG 3 HE ARG 3 -0.587 7.370 2.241 20 HH11 ARG 3 HH11 ARG 3 -1.911 8.917 5.065 21 HH12 ARG 3 HH12 ARG 3 -3.327 9.489 4.247 22 HH21 ARG 3 HH21 ARG 3 -2.447 8.117 1.154 23 HH22 ARG 3 HH22 ARG 3 -3.632 9.033 2.023 24 H ARG 4 H ARG 4 5.532 7.256 4.436 25 HA ARG 4 HA ARG 4 6.678 6.197 6.910 26 HB2 ARG 4 HB2 ARG 4 7.945 6.350 4.670 27 HB3 ARG 4 HB3 ARG 4 8.054 8.073 5.004 28 HG2 ARG 4 HG2 ARG 4 9.205 7.578 7.114 29 HG3 ARG 4 HG3 ARG 4 9.127 5.856 6.735 30 HD2 ARG 4 HD2 ARG 4 10.667 6.027 5.028 31 HD3 ARG 4 HD3 ARG 4 10.339 7.739 4.763 32 HE ARG 4 HE ARG 4 11.968 8.231 6.282 33 HH11 ARG 4 HH11 ARG 4 10.950 4.937 6.765 34 HH12 ARG 4 HH12 ARG 4 12.166 4.599 7.953 35 HH21 ARG 4 HH21 ARG 4 13.572 7.798 7.843 36 HH22 ARG 4 HH22 ARG 4 13.656 6.227 8.566 37 H LEU 5 H LEU 5 5.935 7.268 8.645 38 HA LEU 5 HA LEU 5 6.179 10.201 8.633 39 HB2 LEU 5 HB2 LEU 5 3.811 9.408 8.535 40 HB3 LEU 5 HB3 LEU 5 4.064 8.634 10.098 41 HG LEU 5 HG LEU 5 4.712 11.044 10.867 42 HD11 LEU 5 HD11 LEU 5 4.647 12.502 9.166 43 HD12 LEU 5 HD12 LEU 5 2.905 12.479 9.437 44 HD13 LEU 5 HD13 LEU 5 3.615 11.464 8.181 45 HD21 LEU 5 HD21 LEU 5 2.718 9.619 11.517 46 HD22 LEU 5 HD22 LEU 5 1.814 10.492 10.281 47 HD23 LEU 5 HD23 LEU 5 2.510 11.365 11.647 48 H CYS 6 H CYS 6 7.087 11.131 10.413 49 HA CYS 6 HA CYS 6 8.004 9.294 12.528 50 HB2 CYS 6 HB2 CYS 6 9.389 11.780 11.500 51 HB3 CYS 6 HB3 CYS 6 9.982 10.722 12.776 52 H TYR 7 H TYR 7 7.275 9.704 14.501 53 HA TYR 7 HA TYR 7 6.493 12.455 15.184 54 HB2 TYR 7 HB2 TYR 7 4.621 10.595 14.684 55 HB3 TYR 7 HB3 TYR 7 4.915 10.244 16.383 56 HD1 TYR 7 HD1 TYR 7 4.657 13.393 14.374 57 HD2 TYR 7 HD2 TYR 7 3.294 11.163 17.732 58 HE1 TYR 7 HE1 TYR 7 3.186 15.259 15.008 59 HE2 TYR 7 HE2 TYR 7 1.817 13.023 18.375 60 HH TYR 7 HH TYR 7 0.737 15.193 16.655 61 H LYS 8 H LYS 8 7.072 13.145 17.177 62 HA LYS 8 HA LYS 8 8.279 13.227 19.108 63 HB2 LYS 8 HB2 LYS 8 7.117 10.459 19.479 64 HB3 LYS 8 HB3 LYS 8 7.794 11.469 20.750 65 HG2 LYS 8 HG2 LYS 8 5.625 12.678 19.164 66 HG3 LYS 8 HG3 LYS 8 5.173 11.319 20.196 67 HD2 LYS 8 HD2 LYS 8 6.858 13.525 21.303 68 HD3 LYS 8 HD3 LYS 8 5.115 13.755 21.137 69 HE2 LYS 8 HE2 LYS 8 5.147 12.877 23.233 70 HE3 LYS 8 HE3 LYS 8 5.088 11.372 22.317 71 HZ1 LYS 8 HZ1 LYS 8 7.767 12.162 22.587 72 HZ2 LYS 8 HZ2 LYS 8 7.009 10.783 23.208 73 HZ3 LYS 8 HZ3 LYS 8 7.046 12.209 24.117 74 H GLN 9 H GLN 9 9.794 12.491 16.898 75 HA GLN 9 HA GLN 9 11.854 11.689 16.359 76 HB2 GLN 9 HB2 GLN 9 12.160 10.928 19.261 77 HB3 GLN 9 HB3 GLN 9 13.432 11.290 18.102 78 HG2 GLN 9 HG2 GLN 9 12.586 13.623 17.993 79 HG3 GLN 9 HG3 GLN 9 11.455 13.222 19.284 80 HE21 GLN 9 HE21 GLN 9 12.553 14.973 20.405 81 HE22 GLN 9 HE22 GLN 9 14.014 14.635 21.262 82 H ARG 10 H ARG 10 9.589 9.974 16.135 83 HA ARG 10 HA ARG 10 10.972 7.397 16.200 84 HB2 ARG 10 HB2 ARG 10 9.476 7.623 18.227 85 HB3 ARG 10 HB3 ARG 10 8.111 7.685 17.120 86 HG2 ARG 10 HG2 ARG 10 8.651 5.464 16.296 87 HG3 ARG 10 HG3 ARG 10 10.059 5.402 17.358 88 HD2 ARG 10 HD2 ARG 10 8.643 5.501 19.310 89 HD3 ARG 10 HD3 ARG 10 7.213 5.719 18.302 90 HE ARG 10 HE ARG 10 8.473 3.335 17.551 91 HH11 ARG 10 HH11 ARG 10 6.753 4.693 20.256 92 HH12 ARG 10 HH12 ARG 10 6.136 3.167 20.798 93 HH21 ARG 10 HH21 ARG 10 7.667 1.320 18.254 94 HH22 ARG 10 HH22 ARG 10 6.658 1.249 19.658 95 H CYS 11 H CYS 11 10.948 6.593 14.217 96 HA CYS 11 HA CYS 11 8.799 7.390 12.383 97 HB2 CYS 11 HB2 CYS 11 11.478 6.138 11.744 98 HB3 CYS 11 HB3 CYS 11 10.309 6.754 10.579 99 H VAL 12 H VAL 12 7.383 5.953 11.598 100 HA VAL 12 HA VAL 12 7.962 3.089 11.837 101 HB VAL 12 HB VAL 12 5.626 2.690 12.638 102 HG11 VAL 12 HG11 VAL 12 7.033 2.368 14.385 103 HG12 VAL 12 HG12 VAL 12 7.780 3.958 14.221 104 HG13 VAL 12 HG13 VAL 12 6.206 3.798 15.001 105 HG21 VAL 12 HG21 VAL 12 4.674 4.843 11.965 106 HG22 VAL 12 HG22 VAL 12 4.410 4.529 13.680 107 HG23 VAL 12 HG23 VAL 12 5.665 5.660 13.174 108 H THR 13 H THR 13 6.874 1.772 10.357 109 HA THR 13 HA THR 13 5.933 3.183 7.989 110 HB THR 13 HB THR 13 6.159 0.199 8.149 111 HG1 THR 13 HG1 THR 13 8.313 2.048 7.881 112 HG21 THR 13 HG21 THR 13 5.302 1.012 6.090 113 HG22 THR 13 HG22 THR 13 6.989 0.595 5.791 114 HG23 THR 13 HG23 THR 13 6.522 2.282 6.004 115 H TYR 14 H TYR 14 3.839 3.628 7.838 116 HA TYR 14 HA TYR 14 1.891 1.864 9.130 117 HB2 TYR 14 HB2 TYR 14 1.716 4.683 8.073 118 HB3 TYR 14 HB3 TYR 14 0.292 3.768 8.555 119 HD1 TYR 14 HD1 TYR 14 1.970 6.359 9.660 120 HD2 TYR 14 HD2 TYR 14 1.212 2.380 10.960 121 HE1 TYR 14 HE1 TYR 14 2.318 7.061 11.992 122 HE2 TYR 14 HE2 TYR 14 1.555 3.071 13.295 123 HH TYR 14 HH TYR 14 1.469 5.110 14.644 124 H CYS 15 H CYS 15 1.089 0.295 7.911 125 HA CYS 15 HA CYS 15 0.592 0.845 5.058 126 HB2 CYS 15 HB2 CYS 15 1.056 -1.874 6.290 127 HB3 CYS 15 HB3 CYS 15 0.987 -1.473 4.577 128 H ARG 16 H ARG 16 -1.427 0.611 4.304 129 HA ARG 16 HA ARG 16 -3.529 -0.016 6.200 130 HB2 ARG 16 HB2 ARG 16 -5.054 0.741 4.438 131 HB3 ARG 16 HB3 ARG 16 -3.781 1.919 4.725 132 HG2 ARG 16 HG2 ARG 16 -2.571 0.949 2.754 133 HG3 ARG 16 HG3 ARG 16 -4.024 0.002 2.424 134 HD2 ARG 16 HD2 ARG 16 -3.844 3.011 2.549 135 HD3 ARG 16 HD3 ARG 16 -3.983 2.037 1.085 136 HE ARG 16 HE ARG 16 -6.154 1.320 2.553 137 HH11 ARG 16 HH11 ARG 16 -4.868 4.358 1.443 138 HH12 ARG 16 HH12 ARG 16 -6.420 5.121 1.328 139 HH21 ARG 16 HH21 ARG 16 -8.202 2.313 2.406 140 HH22 ARG 16 HH22 ARG 16 -8.315 3.958 1.878 141 H GLY 17 H GLY 17 -4.464 -1.940 6.393 142 HA2 GLY 17 HA2 GLY 17 -3.723 -4.102 4.643 143 HA3 GLY 17 HA3 GLY 17 -4.787 -4.204 6.038 144 H ARG 18 H ARG 18 -6.616 -2.162 5.179 145 HA ARG 18 HA ARG 18 -8.053 -3.718 3.160 146 HB2 ARG 18 HB2 ARG 18 -9.068 -1.482 4.924 147 HB3 ARG 18 HB3 ARG 18 -10.042 -2.527 3.898 148 HG2 ARG 18 HG2 ARG 18 -9.234 -4.464 5.278 149 HG3 ARG 18 HG3 ARG 18 -8.532 -3.281 6.383 150 HD2 ARG 18 HD2 ARG 18 -10.669 -2.366 6.889 151 HD3 ARG 18 HD3 ARG 18 -11.435 -3.279 5.590 152 HE ARG 18 HE ARG 18 -10.178 -4.932 7.575 153 HH11 ARG 18 HH11 ARG 18 -13.073 -3.205 6.707 154 HH12 ARG 18 HH12 ARG 18 -14.110 -4.187 7.687 155 HH21 ARG 18 HH21 ARG 18 -11.533 -6.233 8.869 156 HH22 ARG 18 HH22 ARG 18 -13.233 -5.908 8.917 157 HN1 NH2 19 H1 NH2 19 -8.096 -3.058 1.122 158 HN2 NH2 19 H2 NH2 19 -7.878 -1.474 0.523 Start of MODEL 14 1 H PCA 1 H PCA 1 -0.006 -0.660 -0.180 2 HA PCA 1 HA PCA 1 0.864 1.387 -0.486 3 HB2 PCA 1 HB2 PCA 1 -1.094 3.244 0.203 4 HB3 PCA 1 HB3 PCA 1 -1.173 2.371 -1.337 5 HG2 PCA 1 HG2 PCA 1 -2.533 1.636 1.311 6 HG3 PCA 1 HG3 PCA 1 -3.238 1.641 -0.321 7 H CYS 2 H CYS 2 2.171 2.282 0.811 8 HA CYS 2 HA CYS 2 1.569 2.427 3.689 9 HB2 CYS 2 HB2 CYS 2 4.178 1.537 2.443 10 HB3 CYS 2 HB3 CYS 2 3.896 1.763 4.166 11 H ARG 3 H ARG 3 3.067 3.913 4.866 12 HA ARG 3 HA ARG 3 4.233 6.019 3.217 13 HB2 ARG 3 HB2 ARG 3 3.057 7.759 4.611 14 HB3 ARG 3 HB3 ARG 3 2.030 6.878 3.487 15 HG2 ARG 3 HG2 ARG 3 1.242 5.461 5.317 16 HG3 ARG 3 HG3 ARG 3 2.269 6.351 6.443 17 HD2 ARG 3 HD2 ARG 3 0.364 7.893 4.761 18 HD3 ARG 3 HD3 ARG 3 -0.288 6.952 6.101 19 HE ARG 3 HE ARG 3 1.933 8.598 6.856 20 HH11 ARG 3 HH11 ARG 3 -1.508 8.527 6.335 21 HH12 ARG 3 HH12 ARG 3 -1.829 9.856 7.399 22 HH21 ARG 3 HH21 ARG 3 1.524 10.350 8.260 23 HH22 ARG 3 HH22 ARG 3 -0.103 10.893 8.493 24 H ARG 4 H ARG 4 5.560 7.524 4.469 25 HA ARG 4 HA ARG 4 6.648 6.225 6.877 26 HB2 ARG 4 HB2 ARG 4 8.191 6.353 4.942 27 HB3 ARG 4 HB3 ARG 4 8.042 8.105 4.963 28 HG2 ARG 4 HG2 ARG 4 9.347 8.337 6.813 29 HG3 ARG 4 HG3 ARG 4 8.899 6.758 7.463 30 HD2 ARG 4 HD2 ARG 4 10.458 6.856 4.933 31 HD3 ARG 4 HD3 ARG 4 11.295 7.212 6.443 32 HE ARG 4 HE ARG 4 9.752 4.807 6.575 33 HH11 ARG 4 HH11 ARG 4 12.784 6.168 5.539 34 HH12 ARG 4 HH12 ARG 4 13.643 4.667 5.646 35 HH21 ARG 4 HH21 ARG 4 10.871 2.825 6.719 36 HH22 ARG 4 HH22 ARG 4 12.554 2.767 6.316 37 H LEU 5 H LEU 5 5.950 7.201 8.661 38 HA LEU 5 HA LEU 5 5.967 10.144 8.734 39 HB2 LEU 5 HB2 LEU 5 3.674 9.470 8.644 40 HB3 LEU 5 HB3 LEU 5 3.927 8.258 9.897 41 HG LEU 5 HG LEU 5 4.337 10.090 11.519 42 HD11 LEU 5 HD11 LEU 5 3.513 11.840 9.207 43 HD12 LEU 5 HD12 LEU 5 5.083 11.820 10.009 44 HD13 LEU 5 HD13 LEU 5 3.654 12.371 10.883 45 HD21 LEU 5 HD21 LEU 5 2.202 9.478 11.859 46 HD22 LEU 5 HD22 LEU 5 1.801 9.539 10.142 47 HD23 LEU 5 HD23 LEU 5 1.825 11.023 11.097 48 H CYS 6 H CYS 6 7.019 11.040 10.405 49 HA CYS 6 HA CYS 6 7.972 9.240 12.534 50 HB2 CYS 6 HB2 CYS 6 9.278 11.767 11.502 51 HB3 CYS 6 HB3 CYS 6 9.922 10.699 12.745 52 H TYR 7 H TYR 7 7.264 9.631 14.518 53 HA TYR 7 HA TYR 7 6.416 12.362 15.211 54 HB2 TYR 7 HB2 TYR 7 4.581 10.478 14.745 55 HB3 TYR 7 HB3 TYR 7 4.940 10.077 16.420 56 HD1 TYR 7 HD1 TYR 7 4.555 13.295 14.550 57 HD2 TYR 7 HD2 TYR 7 3.314 10.891 17.833 58 HE1 TYR 7 HE1 TYR 7 3.056 15.097 15.295 59 HE2 TYR 7 HE2 TYR 7 1.812 12.686 18.588 60 HH TYR 7 HH TYR 7 1.968 15.846 17.373 61 H LYS 8 H LYS 8 6.989 13.072 17.204 62 HA LYS 8 HA LYS 8 8.237 13.201 19.106 63 HB2 LYS 8 HB2 LYS 8 7.075 10.432 19.449 64 HB3 LYS 8 HB3 LYS 8 7.898 11.326 20.722 65 HG2 LYS 8 HG2 LYS 8 6.199 12.969 20.793 66 HG3 LYS 8 HG3 LYS 8 5.470 12.378 19.298 67 HD2 LYS 8 HD2 LYS 8 4.622 10.458 20.337 68 HD3 LYS 8 HD3 LYS 8 5.700 10.626 21.724 69 HE2 LYS 8 HE2 LYS 8 4.436 12.853 22.120 70 HE3 LYS 8 HE3 LYS 8 3.211 12.155 21.063 71 HZ1 LYS 8 HZ1 LYS 8 3.204 10.197 22.587 72 HZ2 LYS 8 HZ2 LYS 8 2.622 11.627 23.278 73 HZ3 LYS 8 HZ3 LYS 8 4.179 11.081 23.651 74 H GLN 9 H GLN 9 9.736 12.516 16.868 75 HA GLN 9 HA GLN 9 11.811 11.786 16.291 76 HB2 GLN 9 HB2 GLN 9 12.216 11.018 19.177 77 HB3 GLN 9 HB3 GLN 9 13.437 11.468 17.995 78 HG2 GLN 9 HG2 GLN 9 11.341 13.313 19.117 79 HG3 GLN 9 HG3 GLN 9 13.022 13.232 19.642 80 HE21 GLN 9 HE21 GLN 9 14.304 14.689 18.785 81 HE22 GLN 9 HE22 GLN 9 14.091 15.471 17.259 82 H ARG 10 H ARG 10 9.603 9.992 16.110 83 HA ARG 10 HA ARG 10 11.075 7.465 16.148 84 HB2 ARG 10 HB2 ARG 10 9.687 7.537 18.202 85 HB3 ARG 10 HB3 ARG 10 8.256 7.751 17.203 86 HG2 ARG 10 HG2 ARG 10 8.734 5.564 16.137 87 HG3 ARG 10 HG3 ARG 10 10.069 5.349 17.272 88 HD2 ARG 10 HD2 ARG 10 7.351 5.980 18.323 89 HD3 ARG 10 HD3 ARG 10 7.699 4.341 17.774 90 HE ARG 10 HE ARG 10 8.647 5.598 20.166 91 HH11 ARG 10 HH11 ARG 10 9.354 3.182 17.761 92 HH12 ARG 10 HH12 ARG 10 10.363 2.244 18.813 93 HH21 ARG 10 HH21 ARG 10 9.973 4.372 21.559 94 HH22 ARG 10 HH22 ARG 10 10.713 2.921 20.972 95 H CYS 11 H CYS 11 11.048 6.673 14.160 96 HA CYS 11 HA CYS 11 8.862 7.419 12.354 97 HB2 CYS 11 HB2 CYS 11 11.558 6.188 11.741 98 HB3 CYS 11 HB3 CYS 11 10.365 6.688 10.547 99 H VAL 12 H VAL 12 7.472 5.966 11.526 100 HA VAL 12 HA VAL 12 8.036 3.111 11.766 101 HB VAL 12 HB VAL 12 5.693 2.740 12.661 102 HG11 VAL 12 HG11 VAL 12 6.403 2.810 14.898 103 HG12 VAL 12 HG12 VAL 12 7.885 2.622 13.960 104 HG13 VAL 12 HG13 VAL 12 7.448 4.201 14.613 105 HG21 VAL 12 HG21 VAL 12 4.685 4.575 13.928 106 HG22 VAL 12 HG22 VAL 12 5.953 5.664 13.367 107 HG23 VAL 12 HG23 VAL 12 4.812 4.973 12.214 108 H THR 13 H THR 13 6.961 1.834 10.278 109 HA THR 13 HA THR 13 5.851 3.267 8.010 110 HB THR 13 HB THR 13 6.022 0.287 8.055 111 HG1 THR 13 HG1 THR 13 8.319 0.673 7.381 112 HG21 THR 13 HG21 THR 13 6.350 2.492 6.049 113 HG22 THR 13 HG22 THR 13 5.268 1.099 6.007 114 HG23 THR 13 HG23 THR 13 6.996 0.883 5.730 115 H TYR 14 H TYR 14 3.755 3.746 8.044 116 HA TYR 14 HA TYR 14 1.881 1.899 9.338 117 HB2 TYR 14 HB2 TYR 14 1.680 4.802 8.552 118 HB3 TYR 14 HB3 TYR 14 0.268 3.861 9.022 119 HD1 TYR 14 HD1 TYR 14 2.194 6.278 10.251 120 HD2 TYR 14 HD2 TYR 14 1.134 2.282 11.258 121 HE1 TYR 14 HE1 TYR 14 2.673 6.752 12.617 122 HE2 TYR 14 HE2 TYR 14 1.610 2.746 13.626 123 HH TYR 14 HH TYR 14 2.606 4.217 15.051 124 H CYS 15 H CYS 15 0.986 0.443 8.046 125 HA CYS 15 HA CYS 15 0.373 1.206 5.267 126 HB2 CYS 15 HB2 CYS 15 0.810 -1.559 6.418 127 HB3 CYS 15 HB3 CYS 15 0.467 -1.189 4.732 128 H ARG 16 H ARG 16 -1.681 1.157 4.578 129 HA ARG 16 HA ARG 16 -3.788 0.806 6.474 130 HB2 ARG 16 HB2 ARG 16 -3.866 1.234 3.481 131 HB3 ARG 16 HB3 ARG 16 -5.274 1.272 4.535 132 HG2 ARG 16 HG2 ARG 16 -4.191 3.147 5.781 133 HG3 ARG 16 HG3 ARG 16 -2.939 3.166 4.537 134 HD2 ARG 16 HD2 ARG 16 -5.847 3.375 3.835 135 HD3 ARG 16 HD3 ARG 16 -4.914 4.795 4.305 136 HE ARG 16 HE ARG 16 -3.671 3.269 2.221 137 HH11 ARG 16 HH11 ARG 16 -6.038 5.722 2.925 138 HH12 ARG 16 HH12 ARG 16 -5.944 6.448 1.354 139 HH21 ARG 16 HH21 ARG 16 -3.536 4.216 0.150 140 HH22 ARG 16 HH22 ARG 16 -4.521 5.590 -0.223 141 H GLY 17 H GLY 17 -4.797 -1.014 7.002 142 HA2 GLY 17 HA2 GLY 17 -5.858 -2.925 5.363 143 HA3 GLY 17 HA3 GLY 17 -4.208 -3.471 5.633 144 H ARG 18 H ARG 18 -7.274 -3.860 6.663 145 HA ARG 18 HA ARG 18 -6.398 -4.627 9.370 146 HB2 ARG 18 HB2 ARG 18 -8.889 -3.243 8.460 147 HB3 ARG 18 HB3 ARG 18 -8.957 -4.294 9.867 148 HG2 ARG 18 HG2 ARG 18 -7.061 -2.944 10.827 149 HG3 ARG 18 HG3 ARG 18 -7.312 -1.808 9.499 150 HD2 ARG 18 HD2 ARG 18 -9.446 -1.219 10.257 151 HD3 ARG 18 HD3 ARG 18 -9.570 -2.644 11.288 152 HE ARG 18 HE ARG 18 -8.481 -1.497 12.941 153 HH11 ARG 18 HH11 ARG 18 -8.025 0.162 9.914 154 HH12 ARG 18 HH12 ARG 18 -7.266 1.543 10.635 155 HH21 ARG 18 HH21 ARG 18 -7.482 0.316 13.902 156 HH22 ARG 18 HH22 ARG 18 -6.957 1.629 12.903 157 HN1 NH2 19 H1 NH2 19 -6.681 -6.701 9.896 158 HN2 NH2 19 H2 NH2 19 -7.620 -7.865 9.072 Start of MODEL 15 1 H PCA 1 H PCA 1 4.038 -0.197 -0.663 2 HA PCA 1 HA PCA 1 2.972 1.763 -0.924 3 HB2 PCA 1 HB2 PCA 1 0.236 1.247 -0.861 4 HB3 PCA 1 HB3 PCA 1 1.198 0.873 -2.301 5 HG2 PCA 1 HG2 PCA 1 0.463 -1.007 0.007 6 HG3 PCA 1 HG3 PCA 1 0.389 -1.333 -1.740 7 H CYS 2 H CYS 2 3.863 2.241 0.972 8 HA CYS 2 HA CYS 2 2.064 2.227 3.300 9 HB2 CYS 2 HB2 CYS 2 5.057 1.821 3.434 10 HB3 CYS 2 HB3 CYS 2 3.930 1.800 4.787 11 H ARG 3 H ARG 3 2.841 3.849 4.992 12 HA ARG 3 HA ARG 3 3.788 6.279 3.618 13 HB2 ARG 3 HB2 ARG 3 1.701 5.916 5.758 14 HB3 ARG 3 HB3 ARG 3 2.455 7.476 5.454 15 HG2 ARG 3 HG2 ARG 3 1.723 7.056 2.997 16 HG3 ARG 3 HG3 ARG 3 0.605 5.899 3.724 17 HD2 ARG 3 HD2 ARG 3 -0.305 7.665 5.144 18 HD3 ARG 3 HD3 ARG 3 0.826 8.821 4.442 19 HE ARG 3 HE ARG 3 -0.586 9.037 2.666 20 HH11 ARG 3 HH11 ARG 3 -1.299 6.043 4.294 21 HH12 ARG 3 HH12 ARG 3 -2.681 5.687 3.313 22 HH21 ARG 3 HH21 ARG 3 -2.405 8.580 1.368 23 HH22 ARG 3 HH22 ARG 3 -3.309 7.130 1.647 24 H ARG 4 H ARG 4 5.440 7.397 4.499 25 HA ARG 4 HA ARG 4 6.665 6.270 6.914 26 HB2 ARG 4 HB2 ARG 4 8.056 6.370 4.880 27 HB3 ARG 4 HB3 ARG 4 7.843 8.115 4.829 28 HG2 ARG 4 HG2 ARG 4 9.262 8.482 6.579 29 HG3 ARG 4 HG3 ARG 4 8.957 6.901 7.301 30 HD2 ARG 4 HD2 ARG 4 10.354 7.126 4.663 31 HD3 ARG 4 HD3 ARG 4 11.243 7.364 6.167 32 HE ARG 4 HE ARG 4 9.721 4.954 6.198 33 HH11 ARG 4 HH11 ARG 4 12.671 6.390 5.032 34 HH12 ARG 4 HH12 ARG 4 13.526 4.885 4.955 35 HH21 ARG 4 HH21 ARG 4 10.836 2.967 6.099 36 HH22 ARG 4 HH22 ARG 4 12.481 2.938 5.560 37 H LEU 5 H LEU 5 5.909 7.263 8.685 38 HA LEU 5 HA LEU 5 6.017 10.205 8.743 39 HB2 LEU 5 HB2 LEU 5 3.712 9.680 8.690 40 HB3 LEU 5 HB3 LEU 5 3.911 8.369 9.851 41 HG LEU 5 HG LEU 5 4.421 10.067 11.594 42 HD11 LEU 5 HD11 LEU 5 3.245 12.231 9.989 43 HD12 LEU 5 HD12 LEU 5 4.890 11.769 9.553 44 HD13 LEU 5 HD13 LEU 5 4.526 12.278 11.201 45 HD21 LEU 5 HD21 LEU 5 1.950 11.112 11.308 46 HD22 LEU 5 HD22 LEU 5 2.269 9.483 11.905 47 HD23 LEU 5 HD23 LEU 5 1.845 9.734 10.211 48 H CYS 6 H CYS 6 7.130 11.070 10.387 49 HA CYS 6 HA CYS 6 8.006 9.262 12.542 50 HB2 CYS 6 HB2 CYS 6 9.450 11.685 11.449 51 HB3 CYS 6 HB3 CYS 6 10.042 10.601 12.704 52 H TYR 7 H TYR 7 7.341 9.742 14.523 53 HA TYR 7 HA TYR 7 6.664 12.532 15.157 54 HB2 TYR 7 HB2 TYR 7 4.713 10.752 14.741 55 HB3 TYR 7 HB3 TYR 7 5.054 10.374 16.426 56 HD1 TYR 7 HD1 TYR 7 4.847 13.554 14.462 57 HD2 TYR 7 HD2 TYR 7 3.504 11.332 17.832 58 HE1 TYR 7 HE1 TYR 7 3.466 15.465 15.164 59 HE2 TYR 7 HE2 TYR 7 2.118 13.236 18.543 60 HH TYR 7 HH TYR 7 1.006 15.302 17.208 61 H LYS 8 H LYS 8 7.289 13.247 17.134 62 HA LYS 8 HA LYS 8 8.547 13.338 19.030 63 HB2 LYS 8 HB2 LYS 8 7.172 10.676 19.402 64 HB3 LYS 8 HB3 LYS 8 8.131 11.450 20.656 65 HG2 LYS 8 HG2 LYS 8 6.623 13.289 20.782 66 HG3 LYS 8 HG3 LYS 8 5.751 12.743 19.349 67 HD2 LYS 8 HD2 LYS 8 4.380 12.024 21.075 68 HD3 LYS 8 HD3 LYS 8 5.340 10.585 20.727 69 HE2 LYS 8 HE2 LYS 8 6.754 10.984 22.603 70 HE3 LYS 8 HE3 LYS 8 6.059 12.584 22.862 71 HZ1 LYS 8 HZ1 LYS 8 5.299 10.541 24.280 72 HZ2 LYS 8 HZ2 LYS 8 4.281 10.255 22.959 73 HZ3 LYS 8 HZ3 LYS 8 4.184 11.720 23.800 74 H GLN 9 H GLN 9 9.992 12.525 16.798 75 HA GLN 9 HA GLN 9 12.019 11.667 16.226 76 HB2 GLN 9 HB2 GLN 9 12.396 10.936 19.125 77 HB3 GLN 9 HB3 GLN 9 13.635 11.291 17.928 78 HG2 GLN 9 HG2 GLN 9 12.500 13.628 17.841 79 HG3 GLN 9 HG3 GLN 9 11.839 13.158 19.406 80 HE21 GLN 9 HE21 GLN 9 12.959 14.034 20.980 81 HE22 GLN 9 HE22 GLN 9 14.677 14.203 21.044 82 H ARG 10 H ARG 10 9.711 9.998 16.092 83 HA ARG 10 HA ARG 10 11.038 7.393 16.176 84 HB2 ARG 10 HB2 ARG 10 9.655 7.609 18.235 85 HB3 ARG 10 HB3 ARG 10 8.237 7.839 17.220 86 HG2 ARG 10 HG2 ARG 10 8.428 5.622 16.340 87 HG3 ARG 10 HG3 ARG 10 9.976 5.384 17.153 88 HD2 ARG 10 HD2 ARG 10 7.593 6.100 18.788 89 HD3 ARG 10 HD3 ARG 10 7.732 4.453 18.174 90 HE ARG 10 HE ARG 10 10.151 5.229 19.402 91 HH11 ARG 10 HH11 ARG 10 6.871 4.350 20.171 92 HH12 ARG 10 HH12 ARG 10 7.268 3.725 21.737 93 HH21 ARG 10 HH21 ARG 10 10.685 4.410 21.462 94 HH22 ARG 10 HH22 ARG 10 9.438 3.761 22.471 95 H CYS 11 H CYS 11 10.954 6.564 14.204 96 HA CYS 11 HA CYS 11 8.798 7.389 12.397 97 HB2 CYS 11 HB2 CYS 11 11.426 6.018 11.791 98 HB3 CYS 11 HB3 CYS 11 10.250 6.551 10.594 99 H VAL 12 H VAL 12 7.393 5.967 11.492 100 HA VAL 12 HA VAL 12 7.789 3.102 11.902 101 HB VAL 12 HB VAL 12 5.391 2.885 12.660 102 HG11 VAL 12 HG11 VAL 12 7.227 4.369 14.537 103 HG12 VAL 12 HG12 VAL 12 5.910 3.283 14.984 104 HG13 VAL 12 HG13 VAL 12 7.336 2.649 14.165 105 HG21 VAL 12 HG21 VAL 12 4.409 4.868 13.767 106 HG22 VAL 12 HG22 VAL 12 5.716 5.852 13.109 107 HG23 VAL 12 HG23 VAL 12 4.570 5.066 12.023 108 H THR 13 H THR 13 6.979 1.866 10.287 109 HA THR 13 HA THR 13 5.926 3.250 7.965 110 HB THR 13 HB THR 13 6.252 0.285 8.009 111 HG1 THR 13 HG1 THR 13 8.267 0.476 8.606 112 HG21 THR 13 HG21 THR 13 7.441 1.903 5.874 113 HG22 THR 13 HG22 THR 13 5.700 2.121 6.059 114 HG23 THR 13 HG23 THR 13 6.362 0.512 5.775 115 H TYR 14 H TYR 14 3.817 3.547 7.730 116 HA TYR 14 HA TYR 14 1.962 1.622 8.951 117 HB2 TYR 14 HB2 TYR 14 1.631 4.503 8.122 118 HB3 TYR 14 HB3 TYR 14 0.264 3.477 8.542 119 HD1 TYR 14 HD1 TYR 14 1.844 6.059 9.830 120 HD2 TYR 14 HD2 TYR 14 1.250 1.966 10.830 121 HE1 TYR 14 HE1 TYR 14 2.179 6.597 12.207 122 HE2 TYR 14 HE2 TYR 14 1.582 2.492 13.209 123 HH TYR 14 HH TYR 14 1.645 4.216 14.722 124 H CYS 15 H CYS 15 1.227 0.124 7.609 125 HA CYS 15 HA CYS 15 0.781 0.846 4.789 126 HB2 CYS 15 HB2 CYS 15 1.129 -1.945 5.889 127 HB3 CYS 15 HB3 CYS 15 1.157 -1.444 4.201 128 H ARG 16 H ARG 16 -1.139 0.265 3.783 129 HA ARG 16 HA ARG 16 -3.386 -0.094 5.591 130 HB2 ARG 16 HB2 ARG 16 -4.778 0.485 3.693 131 HB3 ARG 16 HB3 ARG 16 -3.464 1.645 3.833 132 HG2 ARG 16 HG2 ARG 16 -3.292 1.295 1.621 133 HG3 ARG 16 HG3 ARG 16 -2.348 -0.108 2.131 134 HD2 ARG 16 HD2 ARG 16 -4.761 -1.213 2.212 135 HD3 ARG 16 HD3 ARG 16 -5.095 0.039 1.017 136 HE ARG 16 HE ARG 16 -3.556 -2.332 0.631 137 HH11 ARG 16 HH11 ARG 16 -3.904 0.984 -0.367 138 HH12 ARG 16 HH12 ARG 16 -3.185 0.729 -1.922 139 HH21 ARG 16 HH21 ARG 16 -2.608 -2.683 -1.414 140 HH22 ARG 16 HH22 ARG 16 -2.449 -1.358 -2.517 141 H GLY 17 H GLY 17 -4.457 -1.947 5.873 142 HA2 GLY 17 HA2 GLY 17 -5.360 -3.854 4.318 143 HA3 GLY 17 HA3 GLY 17 -3.650 -4.255 4.258 144 H ARG 18 H ARG 18 -6.359 -5.270 5.585 145 HA ARG 18 HA ARG 18 -5.465 -5.589 8.325 146 HB2 ARG 18 HB2 ARG 18 -7.903 -6.732 6.951 147 HB3 ARG 18 HB3 ARG 18 -7.597 -6.716 8.682 148 HG2 ARG 18 HG2 ARG 18 -7.709 -4.288 8.700 149 HG3 ARG 18 HG3 ARG 18 -7.960 -4.277 6.955 150 HD2 ARG 18 HD2 ARG 18 -9.986 -5.789 7.462 151 HD3 ARG 18 HD3 ARG 18 -9.803 -5.221 9.121 152 HE ARG 18 HE ARG 18 -9.830 -2.956 7.564 153 HH11 ARG 18 HH11 ARG 18 -11.974 -5.636 8.151 154 HH12 ARG 18 HH12 ARG 18 -13.414 -4.716 7.859 155 HH21 ARG 18 HH21 ARG 18 -11.718 -1.735 7.178 156 HH22 ARG 18 HH22 ARG 18 -13.267 -2.498 7.305 157 HN1 NH2 19 H1 NH2 19 -5.414 -7.747 9.331 158 HN2 NH2 19 H2 NH2 19 -4.782 -9.085 8.479 Start of MODEL 16 1 H PCA 1 H PCA 1 2.517 0.490 -0.882 2 HA PCA 1 HA PCA 1 1.068 2.181 -0.591 3 HB2 PCA 1 HB2 PCA 1 -1.273 1.109 0.470 4 HB3 PCA 1 HB3 PCA 1 -0.885 0.920 -1.249 5 HG2 PCA 1 HG2 PCA 1 -0.289 -1.034 1.038 6 HG3 PCA 1 HG3 PCA 1 -0.964 -1.396 -0.567 7 H CYS 2 H CYS 2 2.874 2.305 0.894 8 HA CYS 2 HA CYS 2 1.948 2.328 3.690 9 HB2 CYS 2 HB2 CYS 2 4.774 1.746 2.783 10 HB3 CYS 2 HB3 CYS 2 4.177 1.731 4.439 11 H ARG 3 H ARG 3 2.702 4.030 4.992 12 HA ARG 3 HA ARG 3 3.892 6.277 3.500 13 HB2 ARG 3 HB2 ARG 3 1.751 6.305 5.628 14 HB3 ARG 3 HB3 ARG 3 2.606 7.749 5.101 15 HG2 ARG 3 HG2 ARG 3 1.118 5.985 3.184 16 HG3 ARG 3 HG3 ARG 3 0.338 7.302 4.062 17 HD2 ARG 3 HD2 ARG 3 2.731 7.580 2.247 18 HD3 ARG 3 HD3 ARG 3 1.070 7.978 1.813 19 HE ARG 3 HE ARG 3 2.863 9.536 3.441 20 HH11 ARG 3 HH11 ARG 3 -0.460 8.890 2.624 21 HH12 ARG 3 HH12 ARG 3 -1.026 10.443 3.143 22 HH21 ARG 3 HH21 ARG 3 2.129 11.585 4.126 23 HH22 ARG 3 HH22 ARG 3 0.448 11.976 3.996 24 H ARG 4 H ARG 4 5.535 7.399 4.445 25 HA ARG 4 HA ARG 4 6.628 6.243 6.907 26 HB2 ARG 4 HB2 ARG 4 7.924 6.546 4.642 27 HB3 ARG 4 HB3 ARG 4 8.115 8.202 5.202 28 HG2 ARG 4 HG2 ARG 4 9.024 7.170 7.360 29 HG3 ARG 4 HG3 ARG 4 9.158 5.678 6.428 30 HD2 ARG 4 HD2 ARG 4 11.267 6.748 6.294 31 HD3 ARG 4 HD3 ARG 4 10.482 6.989 4.734 32 HE ARG 4 HE ARG 4 9.970 9.163 6.490 33 HH11 ARG 4 HH11 ARG 4 12.410 7.778 4.428 34 HH12 ARG 4 HH12 ARG 4 13.194 9.292 4.121 35 HH21 ARG 4 HH21 ARG 4 10.995 11.162 6.092 36 HH22 ARG 4 HH22 ARG 4 12.389 11.216 5.069 37 H LEU 5 H LEU 5 5.922 7.266 8.672 38 HA LEU 5 HA LEU 5 6.075 10.206 8.708 39 HB2 LEU 5 HB2 LEU 5 3.744 9.540 8.619 40 HB3 LEU 5 HB3 LEU 5 3.979 8.461 9.993 41 HG LEU 5 HG LEU 5 4.605 10.605 11.286 42 HD11 LEU 5 HD11 LEU 5 4.192 12.635 10.406 43 HD12 LEU 5 HD12 LEU 5 2.797 12.072 9.487 44 HD13 LEU 5 HD13 LEU 5 4.427 11.796 8.873 45 HD21 LEU 5 HD21 LEU 5 1.754 10.216 10.383 46 HD22 LEU 5 HD22 LEU 5 2.299 10.966 11.884 47 HD23 LEU 5 HD23 LEU 5 2.564 9.243 11.611 48 H CYS 6 H CYS 6 7.106 11.098 10.408 49 HA CYS 6 HA CYS 6 8.006 9.276 12.543 50 HB2 CYS 6 HB2 CYS 6 9.426 11.726 11.477 51 HB3 CYS 6 HB3 CYS 6 10.021 10.646 12.735 52 H TYR 7 H TYR 7 7.316 9.728 14.522 53 HA TYR 7 HA TYR 7 6.590 12.503 15.173 54 HB2 TYR 7 HB2 TYR 7 4.679 10.682 14.743 55 HB3 TYR 7 HB3 TYR 7 5.019 10.314 16.431 56 HD1 TYR 7 HD1 TYR 7 4.760 13.486 14.461 57 HD2 TYR 7 HD2 TYR 7 3.440 11.240 17.825 58 HE1 TYR 7 HE1 TYR 7 3.335 15.369 15.152 59 HE2 TYR 7 HE2 TYR 7 2.012 13.117 18.525 60 HH TYR 7 HH TYR 7 2.216 16.236 17.036 61 H LYS 8 H LYS 8 7.212 13.222 17.145 62 HA LYS 8 HA LYS 8 8.467 13.326 19.045 63 HB2 LYS 8 HB2 LYS 8 7.292 10.577 19.496 64 HB3 LYS 8 HB3 LYS 8 7.998 11.611 20.730 65 HG2 LYS 8 HG2 LYS 8 5.793 12.773 19.148 66 HG3 LYS 8 HG3 LYS 8 5.371 11.464 20.255 67 HD2 LYS 8 HD2 LYS 8 7.046 13.790 21.150 68 HD3 LYS 8 HD3 LYS 8 5.282 13.879 21.137 69 HE2 LYS 8 HE2 LYS 8 5.084 12.134 22.709 70 HE3 LYS 8 HE3 LYS 8 6.766 11.649 22.500 71 HZ1 LYS 8 HZ1 LYS 8 6.425 14.375 23.375 72 HZ2 LYS 8 HZ2 LYS 8 7.461 13.172 23.959 73 HZ3 LYS 8 HZ3 LYS 8 5.853 13.228 24.480 74 H GLN 9 H GLN 9 9.926 12.535 16.815 75 HA GLN 9 HA GLN 9 11.964 11.702 16.246 76 HB2 GLN 9 HB2 GLN 9 12.342 10.969 19.145 77 HB3 GLN 9 HB3 GLN 9 13.579 11.340 17.952 78 HG2 GLN 9 HG2 GLN 9 12.830 13.659 17.886 79 HG3 GLN 9 HG3 GLN 9 11.582 13.291 19.074 80 HE21 GLN 9 HE21 GLN 9 12.625 15.015 20.286 81 HE22 GLN 9 HE22 GLN 9 13.997 14.641 21.265 82 H ARG 10 H ARG 10 9.676 10.007 16.102 83 HA ARG 10 HA ARG 10 11.033 7.417 16.183 84 HB2 ARG 10 HB2 ARG 10 9.644 7.611 18.239 85 HB3 ARG 10 HB3 ARG 10 8.226 7.829 17.222 86 HG2 ARG 10 HG2 ARG 10 8.308 5.628 16.436 87 HG3 ARG 10 HG3 ARG 10 9.970 5.404 16.985 88 HD2 ARG 10 HD2 ARG 10 9.350 5.088 19.172 89 HD3 ARG 10 HD3 ARG 10 7.874 6.039 19.000 90 HE ARG 10 HE ARG 10 8.150 3.230 18.625 91 HH11 ARG 10 HH11 ARG 10 6.415 6.037 17.518 92 HH12 ARG 10 HH12 ARG 10 5.023 5.139 17.011 93 HH21 ARG 10 HH21 ARG 10 6.322 2.035 17.962 94 HH22 ARG 10 HH22 ARG 10 4.971 2.862 17.266 95 H CYS 11 H CYS 11 10.960 6.586 14.212 96 HA CYS 11 HA CYS 11 8.785 7.380 12.409 97 HB2 CYS 11 HB2 CYS 11 11.423 6.056 11.746 98 HB3 CYS 11 HB3 CYS 11 10.245 6.668 10.590 99 H VAL 12 H VAL 12 7.405 5.931 11.523 100 HA VAL 12 HA VAL 12 7.901 3.074 11.861 101 HB VAL 12 HB VAL 12 5.535 2.760 12.686 102 HG11 VAL 12 HG11 VAL 12 7.550 4.165 14.432 103 HG12 VAL 12 HG12 VAL 12 6.116 3.340 15.046 104 HG13 VAL 12 HG13 VAL 12 7.363 2.428 14.194 105 HG21 VAL 12 HG21 VAL 12 5.779 5.725 13.176 106 HG22 VAL 12 HG22 VAL 12 4.609 4.913 12.136 107 HG23 VAL 12 HG23 VAL 12 4.538 4.692 13.884 108 H THR 13 H THR 13 6.997 1.818 10.290 109 HA THR 13 HA THR 13 5.910 3.214 7.993 110 HB THR 13 HB THR 13 6.171 0.241 8.043 111 HG1 THR 13 HG1 THR 13 8.291 0.293 8.228 112 HG21 THR 13 HG21 THR 13 5.939 2.348 6.098 113 HG22 THR 13 HG22 THR 13 5.833 0.602 5.869 114 HG23 THR 13 HG23 THR 13 7.401 1.407 5.806 115 H TYR 14 H TYR 14 3.811 3.460 7.648 116 HA TYR 14 HA TYR 14 1.937 1.629 8.992 117 HB2 TYR 14 HB2 TYR 14 1.642 4.495 8.096 118 HB3 TYR 14 HB3 TYR 14 0.265 3.502 8.563 119 HD1 TYR 14 HD1 TYR 14 1.956 6.079 9.754 120 HD2 TYR 14 HD2 TYR 14 1.214 2.043 10.878 121 HE1 TYR 14 HE1 TYR 14 2.335 6.672 12.111 122 HE2 TYR 14 HE2 TYR 14 1.590 2.624 13.237 123 HH TYR 14 HH TYR 14 1.377 4.915 14.626 124 H CYS 15 H CYS 15 1.173 0.107 7.692 125 HA CYS 15 HA CYS 15 0.628 0.800 4.879 126 HB2 CYS 15 HB2 CYS 15 1.218 -1.946 6.001 127 HB3 CYS 15 HB3 CYS 15 1.023 -1.521 4.303 128 H ARG 16 H ARG 16 -1.378 0.489 4.092 129 HA ARG 16 HA ARG 16 -3.501 -0.058 5.939 130 HB2 ARG 16 HB2 ARG 16 -3.506 0.447 2.959 131 HB3 ARG 16 HB3 ARG 16 -4.961 0.267 3.931 132 HG2 ARG 16 HG2 ARG 16 -4.476 2.246 5.163 133 HG3 ARG 16 HG3 ARG 16 -2.870 2.366 4.442 134 HD2 ARG 16 HD2 ARG 16 -4.248 3.945 3.325 135 HD3 ARG 16 HD3 ARG 16 -4.001 2.600 2.211 136 HE ARG 16 HE ARG 16 -6.247 2.172 2.289 137 HH11 ARG 16 HH11 ARG 16 -5.389 4.244 4.953 138 HH12 ARG 16 HH12 ARG 16 -7.031 4.528 5.431 139 HH21 ARG 16 HH21 ARG 16 -8.412 2.539 2.908 140 HH22 ARG 16 HH22 ARG 16 -8.749 3.557 4.267 141 H GLY 17 H GLY 17 -4.396 -1.961 6.381 142 HA2 GLY 17 HA2 GLY 17 -4.556 -4.032 4.351 143 HA3 GLY 17 HA3 GLY 17 -3.539 -4.416 5.733 144 H ARG 18 H ARG 18 -4.516 -5.552 7.257 145 HA ARG 18 HA ARG 18 -7.360 -5.878 7.282 146 HB2 ARG 18 HB2 ARG 18 -5.150 -6.902 9.058 147 HB3 ARG 18 HB3 ARG 18 -6.845 -7.256 9.362 148 HG2 ARG 18 HG2 ARG 18 -7.048 -8.449 7.316 149 HG3 ARG 18 HG3 ARG 18 -5.458 -7.907 6.776 150 HD2 ARG 18 HD2 ARG 18 -5.122 -10.108 7.512 151 HD3 ARG 18 HD3 ARG 18 -4.538 -9.097 8.832 152 HE ARG 18 HE ARG 18 -7.235 -9.718 9.288 153 HH11 ARG 18 HH11 ARG 18 -4.111 -11.252 9.218 154 HH12 ARG 18 HH12 ARG 18 -4.539 -12.471 10.371 155 HH21 ARG 18 HH21 ARG 18 -7.811 -11.317 10.809 156 HH22 ARG 18 HH22 ARG 18 -6.644 -12.508 11.275 157 HN1 NH2 19 H1 NH2 19 -7.919 -3.614 7.634 158 HN2 NH2 19 H2 NH2 19 -7.971 -2.951 9.207 Start of MODEL 17 1 H PCA 1 H PCA 1 0.817 -1.043 -0.455 2 HA PCA 1 HA PCA 1 2.578 0.350 -0.388 3 HB2 PCA 1 HB2 PCA 1 1.615 2.939 -0.747 4 HB3 PCA 1 HB3 PCA 1 1.762 1.826 -2.118 5 HG2 PCA 1 HG2 PCA 1 -0.711 2.355 -0.385 6 HG3 PCA 1 HG3 PCA 1 -0.616 2.246 -2.157 7 H CYS 2 H CYS 2 3.393 1.961 1.030 8 HA CYS 2 HA CYS 2 1.836 2.301 3.503 9 HB2 CYS 2 HB2 CYS 2 4.768 1.566 3.425 10 HB3 CYS 2 HB3 CYS 2 3.744 1.706 4.851 11 H ARG 3 H ARG 3 2.749 3.983 4.950 12 HA ARG 3 HA ARG 3 4.067 6.115 3.398 13 HB2 ARG 3 HB2 ARG 3 1.977 6.428 5.561 14 HB3 ARG 3 HB3 ARG 3 2.777 7.743 4.711 15 HG2 ARG 3 HG2 ARG 3 1.140 5.658 3.299 16 HG3 ARG 3 HG3 ARG 3 0.451 7.153 3.938 17 HD2 ARG 3 HD2 ARG 3 2.689 6.966 1.923 18 HD3 ARG 3 HD3 ARG 3 1.006 7.335 1.554 19 HE ARG 3 HE ARG 3 1.701 9.218 3.388 20 HH11 ARG 3 HH11 ARG 3 3.030 8.183 0.342 21 HH12 ARG 3 HH12 ARG 3 3.672 9.742 -0.056 22 HH21 ARG 3 HH21 ARG 3 2.540 11.275 2.876 23 HH22 ARG 3 HH22 ARG 3 3.393 11.500 1.387 24 H ARG 4 H ARG 4 5.565 7.423 4.469 25 HA ARG 4 HA ARG 4 6.649 6.231 6.925 26 HB2 ARG 4 HB2 ARG 4 8.050 6.486 4.783 27 HB3 ARG 4 HB3 ARG 4 8.076 8.205 5.157 28 HG2 ARG 4 HG2 ARG 4 9.363 7.906 7.056 29 HG3 ARG 4 HG3 ARG 4 8.921 6.204 7.208 30 HD2 ARG 4 HD2 ARG 4 10.173 5.814 5.052 31 HD3 ARG 4 HD3 ARG 4 10.777 7.463 5.201 32 HE ARG 4 HE ARG 4 11.276 6.061 7.590 33 HH11 ARG 4 HH11 ARG 4 12.323 6.205 4.273 34 HH12 ARG 4 HH12 ARG 4 13.925 5.641 4.617 35 HH21 ARG 4 HH21 ARG 4 13.382 5.316 8.056 36 HH22 ARG 4 HH22 ARG 4 14.526 5.135 6.769 37 H LEU 5 H LEU 5 5.916 7.219 8.694 38 HA LEU 5 HA LEU 5 5.960 10.162 8.749 39 HB2 LEU 5 HB2 LEU 5 3.651 9.110 8.644 40 HB3 LEU 5 HB3 LEU 5 3.975 8.485 10.259 41 HG LEU 5 HG LEU 5 4.399 10.981 10.855 42 HD11 LEU 5 HD11 LEU 5 3.986 11.357 8.204 43 HD12 LEU 5 HD12 LEU 5 3.745 12.593 9.439 44 HD13 LEU 5 HD13 LEU 5 2.371 11.660 8.846 45 HD21 LEU 5 HD21 LEU 5 2.099 9.293 10.853 46 HD22 LEU 5 HD22 LEU 5 1.591 10.958 10.570 47 HD23 LEU 5 HD23 LEU 5 2.547 10.557 11.998 48 H CYS 6 H CYS 6 7.126 11.018 10.346 49 HA CYS 6 HA CYS 6 7.999 9.236 12.524 50 HB2 CYS 6 HB2 CYS 6 9.364 11.717 11.459 51 HB3 CYS 6 HB3 CYS 6 9.984 10.651 12.716 52 H TYR 7 H TYR 7 7.301 9.672 14.504 53 HA TYR 7 HA TYR 7 6.520 12.430 15.160 54 HB2 TYR 7 HB2 TYR 7 4.640 10.583 14.719 55 HB3 TYR 7 HB3 TYR 7 4.988 10.202 16.402 56 HD1 TYR 7 HD1 TYR 7 4.667 13.389 14.464 57 HD2 TYR 7 HD2 TYR 7 3.397 11.088 17.810 58 HE1 TYR 7 HE1 TYR 7 3.211 15.240 15.177 59 HE2 TYR 7 HE2 TYR 7 1.937 12.931 18.531 60 HH TYR 7 HH TYR 7 1.432 15.109 18.221 61 H LYS 8 H LYS 8 7.108 13.152 17.145 62 HA LYS 8 HA LYS 8 8.357 13.274 19.047 63 HB2 LYS 8 HB2 LYS 8 7.121 10.540 19.416 64 HB3 LYS 8 HB3 LYS 8 7.980 11.414 20.679 65 HG2 LYS 8 HG2 LYS 8 6.312 12.980 20.920 66 HG3 LYS 8 HG3 LYS 8 5.686 12.719 19.291 67 HD2 LYS 8 HD2 LYS 8 4.797 10.557 19.955 68 HD3 LYS 8 HD3 LYS 8 5.483 10.750 21.570 69 HE2 LYS 8 HE2 LYS 8 3.653 12.859 20.536 70 HE3 LYS 8 HE3 LYS 8 2.957 11.326 21.062 71 HZ1 LYS 8 HZ1 LYS 8 4.875 12.654 22.832 72 HZ2 LYS 8 HZ2 LYS 8 3.535 11.697 23.218 73 HZ3 LYS 8 HZ3 LYS 8 3.316 13.300 22.727 74 H GLN 9 H GLN 9 9.841 12.533 16.820 75 HA GLN 9 HA GLN 9 11.899 11.747 16.252 76 HB2 GLN 9 HB2 GLN 9 12.266 11.030 19.158 77 HB3 GLN 9 HB3 GLN 9 13.515 11.384 17.971 78 HG2 GLN 9 HG2 GLN 9 12.410 13.707 17.834 79 HG3 GLN 9 HG3 GLN 9 11.652 13.261 19.362 80 HE21 GLN 9 HE21 GLN 9 14.576 14.153 17.767 81 HE22 GLN 9 HE22 GLN 9 15.552 14.316 19.184 82 H ARG 10 H ARG 10 9.652 10.002 16.091 83 HA ARG 10 HA ARG 10 11.068 7.443 16.161 84 HB2 ARG 10 HB2 ARG 10 9.660 7.603 18.214 85 HB3 ARG 10 HB3 ARG 10 8.244 7.775 17.185 86 HG2 ARG 10 HG2 ARG 10 8.337 5.581 16.465 87 HG3 ARG 10 HG3 ARG 10 10.045 5.412 16.877 88 HD2 ARG 10 HD2 ARG 10 9.572 5.293 19.192 89 HD3 ARG 10 HD3 ARG 10 7.909 5.831 18.952 90 HE ARG 10 HE ARG 10 8.424 3.403 17.565 91 HH11 ARG 10 HH11 ARG 10 7.783 4.716 20.725 92 HH12 ARG 10 HH12 ARG 10 7.079 3.254 21.333 93 HH21 ARG 10 HH21 ARG 10 7.499 1.473 18.353 94 HH22 ARG 10 HH22 ARG 10 6.919 1.410 19.983 95 H CYS 11 H CYS 11 11.024 6.627 14.184 96 HA CYS 11 HA CYS 11 8.856 7.398 12.367 97 HB2 CYS 11 HB2 CYS 11 11.522 6.098 11.769 98 HB3 CYS 11 HB3 CYS 11 10.342 6.617 10.569 99 H VAL 12 H VAL 12 7.459 5.956 11.510 100 HA VAL 12 HA VAL 12 7.950 3.096 11.829 101 HB VAL 12 HB VAL 12 5.574 2.803 12.666 102 HG11 VAL 12 HG11 VAL 12 7.612 4.142 14.440 103 HG12 VAL 12 HG12 VAL 12 6.199 3.256 15.019 104 HG13 VAL 12 HG13 VAL 12 7.460 2.415 14.115 105 HG21 VAL 12 HG21 VAL 12 4.568 4.681 13.853 106 HG22 VAL 12 HG22 VAL 12 5.891 5.728 13.341 107 HG23 VAL 12 HG23 VAL 12 4.780 5.062 12.144 108 H THR 13 H THR 13 6.972 1.833 10.292 109 HA THR 13 HA THR 13 5.904 3.240 7.993 110 HB THR 13 HB THR 13 6.080 0.262 8.063 111 HG1 THR 13 HG1 THR 13 8.300 2.045 8.034 112 HG21 THR 13 HG21 THR 13 6.746 2.375 6.011 113 HG22 THR 13 HG22 THR 13 5.315 1.345 6.035 114 HG23 THR 13 HG23 THR 13 6.907 0.638 5.760 115 H TYR 14 H TYR 14 3.806 3.621 7.792 116 HA TYR 14 HA TYR 14 1.900 1.810 9.110 117 HB2 TYR 14 HB2 TYR 14 1.693 4.701 8.275 118 HB3 TYR 14 HB3 TYR 14 0.284 3.750 8.732 119 HD1 TYR 14 HD1 TYR 14 2.075 6.234 9.967 120 HD2 TYR 14 HD2 TYR 14 1.199 2.202 11.004 121 HE1 TYR 14 HE1 TYR 14 2.497 6.757 12.334 122 HE2 TYR 14 HE2 TYR 14 1.618 2.714 13.374 123 HH TYR 14 HH TYR 14 2.113 5.980 14.487 124 H CYS 15 H CYS 15 0.894 0.404 7.853 125 HA CYS 15 HA CYS 15 0.476 1.087 5.018 126 HB2 CYS 15 HB2 CYS 15 0.597 -1.698 6.182 127 HB3 CYS 15 HB3 CYS 15 0.621 -1.243 4.480 128 H ARG 16 H ARG 16 -1.508 0.619 4.058 129 HA ARG 16 HA ARG 16 -3.739 0.538 5.925 130 HB2 ARG 16 HB2 ARG 16 -5.115 1.172 4.034 131 HB3 ARG 16 HB3 ARG 16 -3.699 2.212 4.105 132 HG2 ARG 16 HG2 ARG 16 -3.614 1.768 1.903 133 HG3 ARG 16 HG3 ARG 16 -2.783 0.310 2.449 134 HD2 ARG 16 HD2 ARG 16 -5.280 -0.580 2.621 135 HD3 ARG 16 HD3 ARG 16 -5.532 0.652 1.384 136 HE ARG 16 HE ARG 16 -3.356 -0.754 0.521 137 HH11 ARG 16 HH11 ARG 16 -6.624 -1.561 1.409 138 HH12 ARG 16 HH12 ARG 16 -6.722 -2.912 0.328 139 HH21 ARG 16 HH21 ARG 16 -3.473 -2.530 -0.906 140 HH22 ARG 16 HH22 ARG 16 -4.929 -3.463 -0.987 141 H GLY 17 H GLY 17 -4.967 -1.198 6.296 142 HA2 GLY 17 HA2 GLY 17 -4.416 -3.622 4.741 143 HA3 GLY 17 HA3 GLY 17 -5.181 -3.562 6.321 144 H ARG 18 H ARG 18 -6.138 -5.023 4.075 145 HA ARG 18 HA ARG 18 -8.180 -3.699 2.673 146 HB2 ARG 18 HB2 ARG 18 -7.555 -6.554 3.290 147 HB3 ARG 18 HB3 ARG 18 -9.130 -6.161 2.614 148 HG2 ARG 18 HG2 ARG 18 -8.094 -5.163 0.675 149 HG3 ARG 18 HG3 ARG 18 -6.492 -5.424 1.367 150 HD2 ARG 18 HD2 ARG 18 -8.473 -7.551 0.564 151 HD3 ARG 18 HD3 ARG 18 -6.983 -7.133 -0.282 152 HE ARG 18 HE ARG 18 -7.242 -8.759 2.074 153 HH11 ARG 18 HH11 ARG 18 -5.114 -6.729 0.212 154 HH12 ARG 18 HH12 ARG 18 -3.667 -7.458 0.828 155 HH21 ARG 18 HH21 ARG 18 -5.346 -9.727 2.892 156 HH22 ARG 18 HH22 ARG 18 -3.801 -9.163 2.352 157 HN1 NH2 19 H1 NH2 19 -10.364 -3.466 3.039 158 HN2 NH2 19 H2 NH2 19 -11.140 -3.699 4.541 Start of MODEL 18 1 H PCA 1 H PCA 1 1.264 -0.358 -1.184 2 HA PCA 1 HA PCA 1 3.008 1.024 -0.876 3 HB2 PCA 1 HB2 PCA 1 2.047 3.635 -1.014 4 HB3 PCA 1 HB3 PCA 1 2.276 2.673 -2.483 5 HG2 PCA 1 HG2 PCA 1 -0.291 3.012 -0.841 6 HG3 PCA 1 HG3 PCA 1 -0.100 3.090 -2.608 7 H CYS 2 H CYS 2 3.733 2.482 0.744 8 HA CYS 2 HA CYS 2 2.036 2.603 3.140 9 HB2 CYS 2 HB2 CYS 2 4.937 1.756 3.182 10 HB3 CYS 2 HB3 CYS 2 3.820 1.793 4.542 11 H ARG 3 H ARG 3 2.793 4.144 4.759 12 HA ARG 3 HA ARG 3 4.435 6.294 3.590 13 HB2 ARG 3 HB2 ARG 3 2.988 7.881 4.907 14 HB3 ARG 3 HB3 ARG 3 2.188 7.085 3.558 15 HG2 ARG 3 HG2 ARG 3 0.867 5.793 4.923 16 HG3 ARG 3 HG3 ARG 3 1.991 5.891 6.281 17 HD2 ARG 3 HD2 ARG 3 0.825 7.581 7.124 18 HD3 ARG 3 HD3 ARG 3 1.132 8.523 5.667 19 HE ARG 3 HE ARG 3 -1.303 7.186 6.381 20 HH11 ARG 3 HH11 ARG 3 0.630 8.371 3.739 21 HH12 ARG 3 HH12 ARG 3 -0.716 8.543 2.661 22 HH21 ARG 3 HH21 ARG 3 -3.082 7.408 4.971 23 HH22 ARG 3 HH22 ARG 3 -2.827 7.996 3.363 24 H ARG 4 H ARG 4 5.982 7.180 4.861 25 HA ARG 4 HA ARG 4 6.422 5.911 7.460 26 HB2 ARG 4 HB2 ARG 4 8.228 5.974 5.699 27 HB3 ARG 4 HB3 ARG 4 8.302 7.715 5.934 28 HG2 ARG 4 HG2 ARG 4 8.955 7.404 8.247 29 HG3 ARG 4 HG3 ARG 4 8.808 5.654 8.071 30 HD2 ARG 4 HD2 ARG 4 10.676 7.356 6.431 31 HD3 ARG 4 HD3 ARG 4 11.148 6.543 7.923 32 HE ARG 4 HE ARG 4 10.130 4.533 6.438 33 HH11 ARG 4 HH11 ARG 4 12.510 6.992 5.797 34 HH12 ARG 4 HH12 ARG 4 13.411 6.015 4.688 35 HH21 ARG 4 HH21 ARG 4 11.309 3.236 4.979 36 HH22 ARG 4 HH22 ARG 4 12.728 3.878 4.222 37 H LEU 5 H LEU 5 5.356 6.950 9.037 38 HA LEU 5 HA LEU 5 5.357 9.882 9.068 39 HB2 LEU 5 HB2 LEU 5 3.298 8.243 9.427 40 HB3 LEU 5 HB3 LEU 5 3.877 8.290 11.091 41 HG LEU 5 HG LEU 5 2.071 9.892 10.711 42 HD11 LEU 5 HD11 LEU 5 2.998 11.558 11.970 43 HD12 LEU 5 HD12 LEU 5 4.488 11.598 11.027 44 HD13 LEU 5 HD13 LEU 5 4.211 10.297 12.187 45 HD21 LEU 5 HD21 LEU 5 3.091 10.258 8.248 46 HD22 LEU 5 HD22 LEU 5 3.753 11.672 9.067 47 HD23 LEU 5 HD23 LEU 5 2.010 11.406 9.038 48 H CYS 6 H CYS 6 6.890 10.851 10.204 49 HA CYS 6 HA CYS 6 8.118 9.427 12.456 50 HB2 CYS 6 HB2 CYS 6 9.067 11.833 10.888 51 HB3 CYS 6 HB3 CYS 6 9.929 11.120 12.247 52 H TYR 7 H TYR 7 7.669 10.006 14.472 53 HA TYR 7 HA TYR 7 6.950 12.770 15.071 54 HB2 TYR 7 HB2 TYR 7 4.941 10.958 14.710 55 HB3 TYR 7 HB3 TYR 7 5.231 10.808 16.439 56 HD1 TYR 7 HD1 TYR 7 5.112 13.657 14.012 57 HD2 TYR 7 HD2 TYR 7 3.740 12.027 17.695 58 HE1 TYR 7 HE1 TYR 7 3.777 15.685 14.405 59 HE2 TYR 7 HE2 TYR 7 2.400 14.050 18.098 60 HH TYR 7 HH TYR 7 2.679 16.654 17.179 61 H LYS 8 H LYS 8 7.666 13.448 17.021 62 HA LYS 8 HA LYS 8 8.934 13.466 18.912 63 HB2 LYS 8 HB2 LYS 8 7.499 10.840 19.350 64 HB3 LYS 8 HB3 LYS 8 8.385 11.722 20.588 65 HG2 LYS 8 HG2 LYS 8 6.807 13.410 20.700 66 HG3 LYS 8 HG3 LYS 8 6.156 13.045 19.100 67 HD2 LYS 8 HD2 LYS 8 4.595 12.337 20.816 68 HD3 LYS 8 HD3 LYS 8 5.251 10.927 19.980 69 HE2 LYS 8 HE2 LYS 8 6.774 10.502 21.800 70 HE3 LYS 8 HE3 LYS 8 6.280 11.989 22.608 71 HZ1 LYS 8 HZ1 LYS 8 4.924 10.594 23.704 72 HZ2 LYS 8 HZ2 LYS 8 4.949 9.414 22.493 73 HZ3 LYS 8 HZ3 LYS 8 3.934 10.760 22.342 74 H GLN 9 H GLN 9 10.304 12.557 16.668 75 HA GLN 9 HA GLN 9 12.268 11.573 16.081 76 HB2 GLN 9 HB2 GLN 9 12.618 10.852 18.987 77 HB3 GLN 9 HB3 GLN 9 13.871 11.087 17.777 78 HG2 GLN 9 HG2 GLN 9 13.017 13.496 17.638 79 HG3 GLN 9 HG3 GLN 9 12.184 13.141 19.151 80 HE21 GLN 9 HE21 GLN 9 13.250 13.680 20.903 81 HE22 GLN 9 HE22 GLN 9 14.966 13.774 21.069 82 H ARG 10 H ARG 10 9.863 10.049 15.978 83 HA ARG 10 HA ARG 10 11.029 7.367 16.062 84 HB2 ARG 10 HB2 ARG 10 9.610 7.801 18.129 85 HB3 ARG 10 HB3 ARG 10 8.226 7.881 17.047 86 HG2 ARG 10 HG2 ARG 10 8.862 5.573 16.256 87 HG3 ARG 10 HG3 ARG 10 10.007 5.526 17.598 88 HD2 ARG 10 HD2 ARG 10 7.034 5.971 17.846 89 HD3 ARG 10 HD3 ARG 10 7.866 4.447 18.153 90 HE ARG 10 HE ARG 10 9.102 6.275 19.777 91 HH11 ARG 10 HH11 ARG 10 5.842 5.137 19.336 92 HH12 ARG 10 HH12 ARG 10 5.389 5.398 20.988 93 HH21 ARG 10 HH21 ARG 10 8.518 6.622 21.955 94 HH22 ARG 10 HH22 ARG 10 6.912 6.243 22.476 95 H CYS 11 H CYS 11 10.875 6.535 14.096 96 HA CYS 11 HA CYS 11 8.654 7.393 12.367 97 HB2 CYS 11 HB2 CYS 11 11.320 6.206 11.565 98 HB3 CYS 11 HB3 CYS 11 10.075 6.804 10.471 99 H VAL 12 H VAL 12 7.314 5.920 11.448 100 HA VAL 12 HA VAL 12 7.920 3.071 11.744 101 HB VAL 12 HB VAL 12 5.601 2.626 12.530 102 HG11 VAL 12 HG11 VAL 12 7.494 2.669 14.088 103 HG12 VAL 12 HG12 VAL 12 7.226 4.393 14.357 104 HG13 VAL 12 HG13 VAL 12 6.004 3.221 14.854 105 HG21 VAL 12 HG21 VAL 12 5.513 5.613 12.942 106 HG22 VAL 12 HG22 VAL 12 4.563 4.702 11.769 107 HG23 VAL 12 HG23 VAL 12 4.300 4.460 13.496 108 H THR 13 H THR 13 6.860 1.722 10.267 109 HA THR 13 HA THR 13 5.995 3.079 7.848 110 HB THR 13 HB THR 13 6.035 0.104 8.025 111 HG1 THR 13 HG1 THR 13 8.288 0.085 7.876 112 HG21 THR 13 HG21 THR 13 7.434 1.574 5.888 113 HG22 THR 13 HG22 THR 13 5.694 1.853 5.985 114 HG23 THR 13 HG23 THR 13 6.315 0.215 5.786 115 H TYR 14 H TYR 14 3.931 3.457 7.417 116 HA TYR 14 HA TYR 14 1.891 1.756 8.690 117 HB2 TYR 14 HB2 TYR 14 1.871 4.672 7.937 118 HB3 TYR 14 HB3 TYR 14 0.378 3.784 8.224 119 HD1 TYR 14 HD1 TYR 14 2.170 6.118 9.720 120 HD2 TYR 14 HD2 TYR 14 1.004 2.101 10.501 121 HE1 TYR 14 HE1 TYR 14 2.398 6.527 12.135 122 HE2 TYR 14 HE2 TYR 14 1.228 2.500 12.917 123 HH TYR 14 HH TYR 14 2.441 5.578 14.167 124 H CYS 15 H CYS 15 0.893 0.412 7.359 125 HA CYS 15 HA CYS 15 0.602 1.184 4.529 126 HB2 CYS 15 HB2 CYS 15 0.695 -1.644 5.587 127 HB3 CYS 15 HB3 CYS 15 0.778 -1.122 3.908 128 H ARG 16 H ARG 16 -1.400 1.334 3.747 129 HA ARG 16 HA ARG 16 -3.635 0.754 5.490 130 HB2 ARG 16 HB2 ARG 16 -4.988 1.866 3.778 131 HB3 ARG 16 HB3 ARG 16 -3.600 2.847 4.226 132 HG2 ARG 16 HG2 ARG 16 -2.437 1.899 2.194 133 HG3 ARG 16 HG3 ARG 16 -4.007 1.250 1.717 134 HD2 ARG 16 HD2 ARG 16 -4.890 3.324 1.298 135 HD3 ARG 16 HD3 ARG 16 -3.817 4.129 2.443 136 HE ARG 16 HE ARG 16 -2.177 3.221 0.444 137 HH11 ARG 16 HH11 ARG 16 -4.966 5.296 0.631 138 HH12 ARG 16 HH12 ARG 16 -4.496 6.267 -0.724 139 HH21 ARG 16 HH21 ARG 16 -1.548 4.492 -1.341 140 HH22 ARG 16 HH22 ARG 16 -2.553 5.809 -1.847 141 H GLY 17 H GLY 17 -4.855 -1.020 5.419 142 HA2 GLY 17 HA2 GLY 17 -5.695 -2.372 3.136 143 HA3 GLY 17 HA3 GLY 17 -4.236 -3.178 3.692 144 H ARG 18 H ARG 18 -7.258 -3.802 3.628 145 HA ARG 18 HA ARG 18 -7.426 -4.705 6.428 146 HB2 ARG 18 HB2 ARG 18 -9.109 -2.946 5.729 147 HB3 ARG 18 HB3 ARG 18 -9.786 -4.144 4.635 148 HG2 ARG 18 HG2 ARG 18 -11.057 -4.030 6.698 149 HG3 ARG 18 HG3 ARG 18 -10.276 -5.604 6.528 150 HD2 ARG 18 HD2 ARG 18 -8.591 -5.026 8.107 151 HD3 ARG 18 HD3 ARG 18 -9.099 -3.337 8.121 152 HE ARG 18 HE ARG 18 -11.304 -4.700 8.949 153 HH11 ARG 18 HH11 ARG 18 -7.986 -4.555 9.992 154 HH12 ARG 18 HH12 ARG 18 -8.357 -4.880 11.653 155 HH21 ARG 18 HH21 ARG 18 -11.805 -5.130 11.133 156 HH22 ARG 18 HH22 ARG 18 -10.529 -5.208 12.301 157 HN1 NH2 19 H1 NH2 19 -6.283 -6.621 5.729 158 HN2 NH2 19 H2 NH2 19 -7.081 -7.901 4.927 Start of MODEL 19 1 H PCA 1 H PCA 1 1.378 -0.499 -0.589 2 HA PCA 1 HA PCA 1 2.083 1.630 -0.718 3 HB2 PCA 1 HB2 PCA 1 -0.140 3.274 -0.380 4 HB3 PCA 1 HB3 PCA 1 0.145 2.436 -1.915 5 HG2 PCA 1 HG2 PCA 1 -1.590 1.509 0.437 6 HG3 PCA 1 HG3 PCA 1 -1.987 1.487 -1.297 7 H CYS 2 H CYS 2 3.157 2.323 0.848 8 HA CYS 2 HA CYS 2 2.011 2.381 3.564 9 HB2 CYS 2 HB2 CYS 2 4.902 1.891 2.816 10 HB3 CYS 2 HB3 CYS 2 4.222 1.858 4.439 11 H ARG 3 H ARG 3 2.655 4.074 4.950 12 HA ARG 3 HA ARG 3 3.826 6.395 3.559 13 HB2 ARG 3 HB2 ARG 3 1.776 6.478 5.778 14 HB3 ARG 3 HB3 ARG 3 2.395 7.845 4.861 15 HG2 ARG 3 HG2 ARG 3 0.753 5.585 3.737 16 HG3 ARG 3 HG3 ARG 3 0.157 7.197 4.137 17 HD2 ARG 3 HD2 ARG 3 2.303 6.580 2.110 18 HD3 ARG 3 HD3 ARG 3 0.617 6.932 1.733 19 HE ARG 3 HE ARG 3 1.452 9.075 3.201 20 HH11 ARG 3 HH11 ARG 3 2.543 7.506 0.291 21 HH12 ARG 3 HH12 ARG 3 3.185 8.956 -0.406 22 HH21 ARG 3 HH21 ARG 3 2.294 10.992 2.293 23 HH22 ARG 3 HH22 ARG 3 3.043 10.938 0.734 24 H ARG 4 H ARG 4 5.646 7.158 4.403 25 HA ARG 4 HA ARG 4 6.561 6.134 6.968 26 HB2 ARG 4 HB2 ARG 4 8.077 6.126 5.014 27 HB3 ARG 4 HB3 ARG 4 7.986 7.881 4.953 28 HG2 ARG 4 HG2 ARG 4 9.331 8.155 6.770 29 HG3 ARG 4 HG3 ARG 4 8.847 6.623 7.498 30 HD2 ARG 4 HD2 ARG 4 10.397 6.624 4.946 31 HD3 ARG 4 HD3 ARG 4 11.235 6.907 6.472 32 HE ARG 4 HE ARG 4 9.741 4.659 6.907 33 HH11 ARG 4 HH11 ARG 4 12.161 5.612 4.592 34 HH12 ARG 4 HH12 ARG 4 12.764 4.004 4.366 35 HH21 ARG 4 HH21 ARG 4 10.526 2.539 6.617 36 HH22 ARG 4 HH22 ARG 4 11.834 2.256 5.517 37 H LEU 5 H LEU 5 5.909 7.195 8.721 38 HA LEU 5 HA LEU 5 6.070 10.135 8.703 39 HB2 LEU 5 HB2 LEU 5 3.739 9.497 8.635 40 HB3 LEU 5 HB3 LEU 5 3.967 8.413 10.006 41 HG LEU 5 HG LEU 5 4.542 10.470 11.367 42 HD11 LEU 5 HD11 LEU 5 4.822 11.799 9.129 43 HD12 LEU 5 HD12 LEU 5 4.185 12.590 10.570 44 HD13 LEU 5 HD13 LEU 5 3.085 12.049 9.303 45 HD21 LEU 5 HD21 LEU 5 1.878 11.160 10.857 46 HD22 LEU 5 HD22 LEU 5 2.485 10.048 12.085 47 HD23 LEU 5 HD23 LEU 5 2.004 9.438 10.500 48 H CYS 6 H CYS 6 7.109 11.055 10.384 49 HA CYS 6 HA CYS 6 8.017 9.266 12.543 50 HB2 CYS 6 HB2 CYS 6 9.423 11.708 11.440 51 HB3 CYS 6 HB3 CYS 6 10.026 10.650 12.712 52 H TYR 7 H TYR 7 7.330 9.739 14.519 53 HA TYR 7 HA TYR 7 6.602 12.521 15.140 54 HB2 TYR 7 HB2 TYR 7 4.685 10.709 14.720 55 HB3 TYR 7 HB3 TYR 7 5.026 10.336 16.406 56 HD1 TYR 7 HD1 TYR 7 4.783 13.519 14.453 57 HD2 TYR 7 HD2 TYR 7 3.441 11.258 17.798 58 HE1 TYR 7 HE1 TYR 7 3.367 15.404 15.151 59 HE2 TYR 7 HE2 TYR 7 2.020 13.136 18.506 60 HH TYR 7 HH TYR 7 2.122 16.244 16.845 61 H LYS 8 H LYS 8 7.206 13.254 17.116 62 HA LYS 8 HA LYS 8 8.459 13.373 19.015 63 HB2 LYS 8 HB2 LYS 8 7.151 10.679 19.413 64 HB3 LYS 8 HB3 LYS 8 8.048 11.526 20.665 65 HG2 LYS 8 HG2 LYS 8 6.368 13.471 20.066 66 HG3 LYS 8 HG3 LYS 8 5.380 12.118 19.509 67 HD2 LYS 8 HD2 LYS 8 6.639 12.235 22.243 68 HD3 LYS 8 HD3 LYS 8 5.009 12.819 21.900 69 HE2 LYS 8 HE2 LYS 8 4.592 10.668 22.614 70 HE3 LYS 8 HE3 LYS 8 4.679 10.450 20.867 71 HZ1 LYS 8 HZ1 LYS 8 6.052 8.982 22.616 72 HZ2 LYS 8 HZ2 LYS 8 7.194 10.185 22.285 73 HZ3 LYS 8 HZ3 LYS 8 6.556 9.253 21.024 74 H GLN 9 H GLN 9 9.926 12.570 16.796 75 HA GLN 9 HA GLN 9 11.967 11.735 16.239 76 HB2 GLN 9 HB2 GLN 9 12.339 11.023 19.143 77 HB3 GLN 9 HB3 GLN 9 13.579 11.389 17.950 78 HG2 GLN 9 HG2 GLN 9 12.621 13.714 17.838 79 HG3 GLN 9 HG3 GLN 9 11.642 13.287 19.241 80 HE21 GLN 9 HE21 GLN 9 13.656 15.335 19.033 81 HE22 GLN 9 HE22 GLN 9 14.872 14.959 20.202 82 H ARG 10 H ARG 10 9.682 10.036 16.102 83 HA ARG 10 HA ARG 10 11.043 7.448 16.203 84 HB2 ARG 10 HB2 ARG 10 9.633 7.677 18.255 85 HB3 ARG 10 HB3 ARG 10 8.225 7.843 17.216 86 HG2 ARG 10 HG2 ARG 10 8.394 5.625 16.453 87 HG3 ARG 10 HG3 ARG 10 10.028 5.448 17.095 88 HD2 ARG 10 HD2 ARG 10 9.290 5.235 19.274 89 HD3 ARG 10 HD3 ARG 10 7.771 6.068 18.949 90 HE ARG 10 HE ARG 10 7.617 3.789 17.464 91 HH11 ARG 10 HH11 ARG 10 8.193 4.489 20.825 92 HH12 ARG 10 HH12 ARG 10 7.482 3.013 21.389 93 HH21 ARG 10 HH21 ARG 10 6.678 1.843 18.194 94 HH22 ARG 10 HH22 ARG 10 6.621 1.508 19.891 95 H CYS 11 H CYS 11 10.978 6.606 14.237 96 HA CYS 11 HA CYS 11 8.822 7.397 12.415 97 HB2 CYS 11 HB2 CYS 11 11.465 6.048 11.823 98 HB3 CYS 11 HB3 CYS 11 10.290 6.576 10.622 99 H VAL 12 H VAL 12 7.464 5.944 11.470 100 HA VAL 12 HA VAL 12 7.881 3.090 11.922 101 HB VAL 12 HB VAL 12 5.495 2.832 12.659 102 HG11 VAL 12 HG11 VAL 12 6.882 4.505 14.696 103 HG12 VAL 12 HG12 VAL 12 6.059 2.954 14.878 104 HG13 VAL 12 HG13 VAL 12 7.658 3.023 14.137 105 HG21 VAL 12 HG21 VAL 12 5.709 5.822 12.982 106 HG22 VAL 12 HG22 VAL 12 4.587 4.941 11.947 107 HG23 VAL 12 HG23 VAL 12 4.439 4.830 13.700 108 H THR 13 H THR 13 6.872 1.762 10.429 109 HA THR 13 HA THR 13 5.981 3.111 8.006 110 HB THR 13 HB THR 13 6.183 0.134 8.210 111 HG1 THR 13 HG1 THR 13 8.310 1.986 8.344 112 HG21 THR 13 HG21 THR 13 5.448 1.010 6.107 113 HG22 THR 13 HG22 THR 13 7.114 0.468 5.903 114 HG23 THR 13 HG23 THR 13 6.761 2.186 6.077 115 H TYR 14 H TYR 14 3.905 3.400 7.567 116 HA TYR 14 HA TYR 14 1.933 1.640 8.865 117 HB2 TYR 14 HB2 TYR 14 1.751 4.517 7.977 118 HB3 TYR 14 HB3 TYR 14 0.331 3.563 8.392 119 HD1 TYR 14 HD1 TYR 14 2.017 6.092 9.658 120 HD2 TYR 14 HD2 TYR 14 1.199 2.056 10.726 121 HE1 TYR 14 HE1 TYR 14 2.334 6.662 12.030 122 HE2 TYR 14 HE2 TYR 14 1.514 2.615 13.100 123 HH TYR 14 HH TYR 14 1.396 4.625 14.550 124 H CYS 15 H CYS 15 1.169 0.148 7.531 125 HA CYS 15 HA CYS 15 0.723 0.878 4.710 126 HB2 CYS 15 HB2 CYS 15 1.231 -1.896 5.800 127 HB3 CYS 15 HB3 CYS 15 1.115 -1.429 4.106 128 H ARG 16 H ARG 16 -1.306 0.827 4.000 129 HA ARG 16 HA ARG 16 -3.402 -0.102 5.779 130 HB2 ARG 16 HB2 ARG 16 -3.429 1.396 3.161 131 HB3 ARG 16 HB3 ARG 16 -4.899 0.847 3.956 132 HG2 ARG 16 HG2 ARG 16 -2.946 2.493 5.490 133 HG3 ARG 16 HG3 ARG 16 -4.012 3.273 4.321 134 HD2 ARG 16 HD2 ARG 16 -5.958 2.419 5.457 135 HD3 ARG 16 HD3 ARG 16 -4.948 1.478 6.554 136 HE ARG 16 HE ARG 16 -5.579 4.266 6.750 137 HH11 ARG 16 HH11 ARG 16 -3.230 1.822 7.543 138 HH12 ARG 16 HH12 ARG 16 -2.590 2.691 8.899 139 HH21 ARG 16 HH21 ARG 16 -4.745 5.420 8.533 140 HH22 ARG 16 HH22 ARG 16 -3.454 4.737 9.462 141 H GLY 17 H GLY 17 -4.326 -2.037 5.646 142 HA2 GLY 17 HA2 GLY 17 -3.611 -3.848 3.523 143 HA3 GLY 17 HA3 GLY 17 -4.636 -4.209 4.904 144 H ARG 18 H ARG 18 -5.135 -5.048 2.242 145 HA ARG 18 HA ARG 18 -7.688 -3.668 1.779 146 HB2 ARG 18 HB2 ARG 18 -7.385 -3.858 -0.637 147 HB3 ARG 18 HB3 ARG 18 -6.091 -2.906 0.080 148 HG2 ARG 18 HG2 ARG 18 -5.661 -5.821 -0.320 149 HG3 ARG 18 HG3 ARG 18 -5.592 -4.746 -1.718 150 HD2 ARG 18 HD2 ARG 18 -4.040 -3.338 -0.112 151 HD3 ARG 18 HD3 ARG 18 -3.802 -4.909 0.653 152 HE ARG 18 HE ARG 18 -2.745 -4.040 -1.856 153 HH11 ARG 18 HH11 ARG 18 -3.819 -6.823 -0.059 154 HH12 ARG 18 HH12 ARG 18 -2.840 -7.940 -0.953 155 HH21 ARG 18 HH21 ARG 18 -1.454 -5.500 -3.040 156 HH22 ARG 18 HH22 ARG 18 -1.494 -7.186 -2.647 157 HN1 NH2 19 H1 NH2 19 -9.358 -4.965 0.903 158 HN2 NH2 19 H2 NH2 19 -9.349 -6.671 0.968 Start of MODEL 20 1 H PCA 1 H PCA 1 1.954 -0.561 -0.752 2 HA PCA 1 HA PCA 1 1.673 1.668 -0.708 3 HB2 PCA 1 HB2 PCA 1 -0.961 2.168 0.046 4 HB3 PCA 1 HB3 PCA 1 -0.573 1.627 -1.597 5 HG2 PCA 1 HG2 PCA 1 -1.401 -0.094 0.801 6 HG3 PCA 1 HG3 PCA 1 -1.997 -0.183 -0.873 7 H CYS 2 H CYS 2 2.825 2.325 0.825 8 HA CYS 2 HA CYS 2 1.879 2.146 3.606 9 HB2 CYS 2 HB2 CYS 2 4.744 1.789 2.699 10 HB3 CYS 2 HB3 CYS 2 4.167 1.743 4.363 11 H ARG 3 H ARG 3 3.041 3.727 5.049 12 HA ARG 3 HA ARG 3 3.777 6.177 3.594 13 HB2 ARG 3 HB2 ARG 3 1.907 5.968 5.960 14 HB3 ARG 3 HB3 ARG 3 2.539 7.480 5.324 15 HG2 ARG 3 HG2 ARG 3 1.482 6.848 3.119 16 HG3 ARG 3 HG3 ARG 3 0.662 5.552 3.991 17 HD2 ARG 3 HD2 ARG 3 -0.437 7.133 5.424 18 HD3 ARG 3 HD3 ARG 3 0.506 8.464 4.752 19 HE ARG 3 HE ARG 3 -0.798 7.396 2.604 20 HH11 ARG 3 HH11 ARG 3 -1.773 8.670 5.694 21 HH12 ARG 3 HH12 ARG 3 -3.308 9.235 5.124 22 HH21 ARG 3 HH21 ARG 3 -2.815 8.136 1.841 23 HH22 ARG 3 HH22 ARG 3 -3.900 8.929 2.932 24 H ARG 4 H ARG 4 5.190 7.597 4.700 25 HA ARG 4 HA ARG 4 6.620 6.340 6.949 26 HB2 ARG 4 HB2 ARG 4 7.807 6.570 4.677 27 HB3 ARG 4 HB3 ARG 4 7.861 8.293 5.026 28 HG2 ARG 4 HG2 ARG 4 9.054 7.756 7.147 29 HG3 ARG 4 HG3 ARG 4 9.126 6.075 6.614 30 HD2 ARG 4 HD2 ARG 4 10.267 6.905 4.527 31 HD3 ARG 4 HD3 ARG 4 10.379 8.481 5.310 32 HE ARG 4 HE ARG 4 12.093 7.678 6.594 33 HH11 ARG 4 HH11 ARG 4 10.396 4.998 5.160 34 HH12 ARG 4 HH12 ARG 4 11.546 3.816 5.692 35 HH21 ARG 4 HH21 ARG 4 13.614 6.132 7.300 36 HH22 ARG 4 HH22 ARG 4 13.376 4.462 6.910 37 H LEU 5 H LEU 5 5.858 7.350 8.718 38 HA LEU 5 HA LEU 5 6.045 10.288 8.772 39 HB2 LEU 5 HB2 LEU 5 3.702 9.614 8.683 40 HB3 LEU 5 HB3 LEU 5 3.940 8.574 10.086 41 HG LEU 5 HG LEU 5 4.651 10.847 11.223 42 HD11 LEU 5 HD11 LEU 5 2.816 12.496 10.192 43 HD12 LEU 5 HD12 LEU 5 3.299 11.652 8.722 44 HD13 LEU 5 HD13 LEU 5 4.506 12.501 9.689 45 HD21 LEU 5 HD21 LEU 5 2.189 11.177 11.783 46 HD22 LEU 5 HD22 LEU 5 2.881 9.590 12.121 47 HD23 LEU 5 HD23 LEU 5 1.874 9.828 10.693 48 H CYS 6 H CYS 6 7.191 11.120 10.409 49 HA CYS 6 HA CYS 6 8.030 9.287 12.558 50 HB2 CYS 6 HB2 CYS 6 9.506 11.704 11.491 51 HB3 CYS 6 HB3 CYS 6 10.085 10.592 12.728 52 H TYR 7 H TYR 7 7.370 9.758 14.543 53 HA TYR 7 HA TYR 7 6.724 12.551 15.199 54 HB2 TYR 7 HB2 TYR 7 4.755 10.799 14.779 55 HB3 TYR 7 HB3 TYR 7 5.105 10.391 16.456 56 HD1 TYR 7 HD1 TYR 7 4.928 13.610 14.554 57 HD2 TYR 7 HD2 TYR 7 3.559 11.334 17.878 58 HE1 TYR 7 HE1 TYR 7 3.569 15.521 15.295 59 HE2 TYR 7 HE2 TYR 7 2.196 13.239 18.628 60 HH TYR 7 HH TYR 7 1.964 15.547 18.381 61 H LYS 8 H LYS 8 7.365 13.250 17.176 62 HA LYS 8 HA LYS 8 8.638 13.320 19.064 63 HB2 LYS 8 HB2 LYS 8 7.283 10.647 19.457 64 HB3 LYS 8 HB3 LYS 8 8.189 11.489 20.709 65 HG2 LYS 8 HG2 LYS 8 6.607 13.412 20.428 66 HG3 LYS 8 HG3 LYS 8 5.641 12.372 19.379 67 HD2 LYS 8 HD2 LYS 8 6.410 11.587 22.181 68 HD3 LYS 8 HD3 LYS 8 4.939 12.494 21.816 69 HE2 LYS 8 HE2 LYS 8 5.504 9.979 20.316 70 HE3 LYS 8 HE3 LYS 8 4.911 9.870 21.973 71 HZ1 LYS 8 HZ1 LYS 8 3.425 11.737 20.390 72 HZ2 LYS 8 HZ2 LYS 8 2.874 10.447 21.336 73 HZ3 LYS 8 HZ3 LYS 8 3.378 10.173 19.745 74 H GLN 9 H GLN 9 10.065 12.503 16.826 75 HA GLN 9 HA GLN 9 12.078 11.620 16.240 76 HB2 GLN 9 HB2 GLN 9 12.441 10.892 19.144 77 HB3 GLN 9 HB3 GLN 9 13.692 11.189 17.944 78 HG2 GLN 9 HG2 GLN 9 11.846 13.193 19.210 79 HG3 GLN 9 HG3 GLN 9 13.598 13.079 19.370 80 HE21 GLN 9 HE21 GLN 9 14.887 13.522 17.480 81 HE22 GLN 9 HE22 GLN 9 14.302 14.624 16.285 82 H ARG 10 H ARG 10 9.750 9.981 16.107 83 HA ARG 10 HA ARG 10 11.045 7.359 16.173 84 HB2 ARG 10 HB2 ARG 10 9.689 7.551 18.237 85 HB3 ARG 10 HB3 ARG 10 8.266 7.861 17.252 86 HG2 ARG 10 HG2 ARG 10 8.011 5.631 17.651 87 HG3 ARG 10 HG3 ARG 10 8.930 5.574 16.145 88 HD2 ARG 10 HD2 ARG 10 11.004 5.325 17.457 89 HD3 ARG 10 HD3 ARG 10 10.044 5.308 18.936 90 HE ARG 10 HE ARG 10 10.462 3.134 17.145 91 HH11 ARG 10 HH11 ARG 10 8.138 4.555 19.313 92 HH12 ARG 10 HH12 ARG 10 7.334 3.057 19.641 93 HH21 ARG 10 HH21 ARG 10 9.411 1.155 17.569 94 HH22 ARG 10 HH22 ARG 10 8.059 1.122 18.649 95 H CYS 11 H CYS 11 10.941 6.537 14.200 96 HA CYS 11 HA CYS 11 8.781 7.392 12.410 97 HB2 CYS 11 HB2 CYS 11 11.384 5.998 11.751 98 HB3 CYS 11 HB3 CYS 11 10.213 6.608 10.587 99 H VAL 12 H VAL 12 7.363 5.983 11.512 100 HA VAL 12 HA VAL 12 7.762 3.112 11.868 101 HB VAL 12 HB VAL 12 5.421 2.847 12.707 102 HG11 VAL 12 HG11 VAL 12 6.055 2.975 14.915 103 HG12 VAL 12 HG12 VAL 12 7.624 3.009 14.108 104 HG13 VAL 12 HG13 VAL 12 6.900 4.506 14.696 105 HG21 VAL 12 HG21 VAL 12 4.459 4.944 12.062 106 HG22 VAL 12 HG22 VAL 12 4.409 4.837 13.821 107 HG23 VAL 12 HG23 VAL 12 5.630 5.836 13.034 108 H THR 13 H THR 13 6.992 1.935 10.209 109 HA THR 13 HA THR 13 5.831 3.361 7.966 110 HB THR 13 HB THR 13 6.339 0.402 7.989 111 HG1 THR 13 HG1 THR 13 8.284 2.461 7.652 112 HG21 THR 13 HG21 THR 13 7.231 1.502 5.623 113 HG22 THR 13 HG22 THR 13 5.823 2.488 6.018 114 HG23 THR 13 HG23 THR 13 5.663 0.737 5.879 115 H TYR 14 H TYR 14 3.726 3.475 7.580 116 HA TYR 14 HA TYR 14 1.947 1.535 8.895 117 HB2 TYR 14 HB2 TYR 14 1.472 4.368 7.963 118 HB3 TYR 14 HB3 TYR 14 0.173 3.295 8.473 119 HD1 TYR 14 HD1 TYR 14 1.675 6.008 9.588 120 HD2 TYR 14 HD2 TYR 14 1.281 1.948 10.798 121 HE1 TYR 14 HE1 TYR 14 2.049 6.675 11.926 122 HE2 TYR 14 HE2 TYR 14 1.653 2.604 13.139 123 HH TYR 14 HH TYR 14 1.296 4.857 14.499 124 H CYS 15 H CYS 15 1.292 -0.032 7.589 125 HA CYS 15 HA CYS 15 0.786 0.607 4.759 126 HB2 CYS 15 HB2 CYS 15 1.436 -2.083 5.982 127 HB3 CYS 15 HB3 CYS 15 1.205 -1.752 4.269 128 H ARG 16 H ARG 16 -1.233 0.453 4.032 129 HA ARG 16 HA ARG 16 -3.351 -0.296 5.817 130 HB2 ARG 16 HB2 ARG 16 -3.300 0.615 2.942 131 HB3 ARG 16 HB3 ARG 16 -4.789 0.180 3.771 132 HG2 ARG 16 HG2 ARG 16 -3.995 1.910 5.542 133 HG3 ARG 16 HG3 ARG 16 -2.980 2.506 4.227 134 HD2 ARG 16 HD2 ARG 16 -4.845 3.010 2.879 135 HD3 ARG 16 HD3 ARG 16 -5.932 2.060 3.892 136 HE ARG 16 HE ARG 16 -4.948 4.029 5.532 137 HH11 ARG 16 HH11 ARG 16 -6.702 3.916 2.527 138 HH12 ARG 16 HH12 ARG 16 -7.529 5.413 2.803 139 HH21 ARG 16 HH21 ARG 16 -6.030 6.002 5.906 140 HH22 ARG 16 HH22 ARG 16 -7.145 6.599 4.724 141 H GLY 17 H GLY 17 -4.179 -2.258 6.078 142 HA2 GLY 17 HA2 GLY 17 -4.275 -4.105 3.815 143 HA3 GLY 17 HA3 GLY 17 -3.365 -4.625 5.227 144 H ARG 18 H ARG 18 -5.014 -6.395 5.063 145 HA ARG 18 HA ARG 18 -7.689 -5.720 5.944 146 HB2 ARG 18 HB2 ARG 18 -6.917 -7.645 4.329 147 HB3 ARG 18 HB3 ARG 18 -6.657 -8.526 5.830 148 HG2 ARG 18 HG2 ARG 18 -9.270 -7.172 5.325 149 HG3 ARG 18 HG3 ARG 18 -8.918 -8.738 4.590 150 HD2 ARG 18 HD2 ARG 18 -8.705 -8.164 7.541 151 HD3 ARG 18 HD3 ARG 18 -10.129 -8.863 6.772 152 HE ARG 18 HE ARG 18 -7.734 -10.222 7.469 153 HH11 ARG 18 HH11 ARG 18 -10.265 -10.110 5.081 154 HH12 ARG 18 HH12 ARG 18 -10.105 -11.780 4.643 155 HH21 ARG 18 HH21 ARG 18 -7.513 -12.421 6.901 156 HH22 ARG 18 HH22 ARG 18 -8.539 -13.092 5.681 157 HN1 NH2 19 H1 NH2 19 -5.010 -7.706 7.210 158 HN2 NH2 19 H2 NH2 19 -5.410 -7.596 8.867
Contact the webmaster for help, if required. Friday, June 28, 2024 11:20:32 AM GMT (wattos1)