NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
643503 | 6my1 | 30534 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H PCA 1 H PCA 1 1.644 -0.009 -0.510 2 HA PCA 1 HA PCA 1 0.716 2.037 -0.476 3 HB2 PCA 1 HB2 PCA 1 -1.837 1.784 0.606 4 HB3 PCA 1 HB3 PCA 1 -1.504 1.286 -1.061 5 HG2 PCA 1 HG2 PCA 1 -1.487 -0.460 1.459 6 HG3 PCA 1 HG3 PCA 1 -2.223 -0.819 -0.119 7 H CYS 2 H CYS 2 0.894 3.556 0.949 8 HA CYS 2 HA CYS 2 1.357 2.778 3.749 9 HB2 CYS 2 HB2 CYS 2 2.473 5.108 2.175 10 HB3 CYS 2 HB3 CYS 2 2.792 4.797 3.879 11 H ARG 3 H ARG 3 0.240 3.728 5.357 12 HA ARG 3 HA ARG 3 -1.572 5.938 4.635 13 HB2 ARG 3 HB2 ARG 3 -3.103 4.988 6.416 14 HB3 ARG 3 HB3 ARG 3 -2.959 4.041 4.942 15 HG2 ARG 3 HG2 ARG 3 -1.587 2.433 5.991 16 HG3 ARG 3 HG3 ARG 3 -1.336 3.464 7.401 17 HD2 ARG 3 HD2 ARG 3 -3.519 3.126 8.177 18 HD3 ARG 3 HD3 ARG 3 -4.074 2.525 6.616 19 HE ARG 3 HE ARG 3 -2.177 0.728 7.407 20 HH11 ARG 3 HH11 ARG 3 -5.115 1.983 8.791 21 HH12 ARG 3 HH12 ARG 3 -5.473 0.535 9.672 22 HH21 ARG 3 HH21 ARG 3 -2.637 -1.184 8.562 23 HH22 ARG 3 HH22 ARG 3 -4.062 -1.266 9.542 24 H ARG 4 H ARG 4 -1.890 7.564 6.153 25 HA ARG 4 HA ARG 4 0.229 7.777 8.147 26 HB2 ARG 4 HB2 ARG 4 -0.542 9.594 6.387 27 HB3 ARG 4 HB3 ARG 4 -1.729 9.971 7.629 28 HG2 ARG 4 HG2 ARG 4 0.201 10.187 9.238 29 HG3 ARG 4 HG3 ARG 4 1.264 10.105 7.832 30 HD2 ARG 4 HD2 ARG 4 -0.976 12.098 8.089 31 HD3 ARG 4 HD3 ARG 4 0.666 12.423 8.640 32 HE ARG 4 HE ARG 4 1.050 11.666 6.088 33 HH11 ARG 4 HH11 ARG 4 -1.105 13.971 7.558 34 HH12 ARG 4 HH12 ARG 4 -1.136 15.018 6.178 35 HH21 ARG 4 HH21 ARG 4 1.017 13.036 4.265 36 HH22 ARG 4 HH22 ARG 4 0.070 14.485 4.305 37 H LEU 5 H LEU 5 -0.101 7.615 10.275 38 HA LEU 5 HA LEU 5 -2.883 7.445 11.224 39 HB2 LEU 5 HB2 LEU 5 -0.426 6.251 12.493 40 HB3 LEU 5 HB3 LEU 5 -2.098 6.009 12.994 41 HG LEU 5 HG LEU 5 -0.815 5.002 10.456 42 HD11 LEU 5 HD11 LEU 5 -0.740 2.927 11.407 43 HD12 LEU 5 HD12 LEU 5 -2.059 3.268 12.527 44 HD13 LEU 5 HD13 LEU 5 -0.452 3.926 12.831 45 HD21 LEU 5 HD21 LEU 5 -3.336 3.820 10.935 46 HD22 LEU 5 HD22 LEU 5 -2.847 4.843 9.584 47 HD23 LEU 5 HD23 LEU 5 -3.548 5.568 11.031 48 H CYS 6 H CYS 6 -3.472 9.284 12.167 49 HA CYS 6 HA CYS 6 -1.490 10.826 13.679 50 HB2 CYS 6 HB2 CYS 6 -4.271 11.578 12.750 51 HB3 CYS 6 HB3 CYS 6 -3.163 12.646 13.607 52 H TYR 7 H TYR 7 -1.523 10.944 15.832 53 HA TYR 7 HA TYR 7 -3.952 10.494 17.333 54 HB2 TYR 7 HB2 TYR 7 -3.187 8.199 16.995 55 HB3 TYR 7 HB3 TYR 7 -1.595 8.618 17.619 56 HD1 TYR 7 HD1 TYR 7 -1.420 7.250 19.516 57 HD2 TYR 7 HD2 TYR 7 -4.904 9.632 18.973 58 HE1 TYR 7 HE1 TYR 7 -2.159 6.677 21.791 59 HE2 TYR 7 HE2 TYR 7 -5.651 9.067 21.248 60 HH TYR 7 HH TYR 7 -4.417 6.565 23.019 61 H LYS 8 H LYS 8 -3.959 11.688 19.135 62 HA LYS 8 HA LYS 8 -3.278 13.060 20.817 63 HB2 LYS 8 HB2 LYS 8 -0.520 11.883 20.505 64 HB3 LYS 8 HB3 LYS 8 -1.229 12.605 21.944 65 HG2 LYS 8 HG2 LYS 8 -2.972 10.586 21.466 66 HG3 LYS 8 HG3 LYS 8 -1.462 9.882 20.884 67 HD2 LYS 8 HD2 LYS 8 -1.417 9.287 23.111 68 HD3 LYS 8 HD3 LYS 8 -0.504 10.797 23.136 69 HE2 LYS 8 HE2 LYS 8 -2.214 11.970 24.137 70 HE3 LYS 8 HE3 LYS 8 -3.459 10.878 23.532 71 HZ1 LYS 8 HZ1 LYS 8 -2.945 9.291 25.152 72 HZ2 LYS 8 HZ2 LYS 8 -2.926 10.761 25.988 73 HZ3 LYS 8 HZ3 LYS 8 -1.471 10.019 25.548 74 H GLN 9 H GLN 9 -3.529 14.427 18.645 75 HA GLN 9 HA GLN 9 -2.846 16.201 17.386 76 HB2 GLN 9 HB2 GLN 9 -0.966 16.824 19.654 77 HB3 GLN 9 HB3 GLN 9 -1.785 17.949 18.579 78 HG2 GLN 9 HG2 GLN 9 -3.949 17.190 19.587 79 HG3 GLN 9 HG3 GLN 9 -3.000 16.298 20.775 80 HE21 GLN 9 HE21 GLN 9 -3.250 17.366 22.615 81 HE22 GLN 9 HE22 GLN 9 -2.984 19.058 22.840 82 H ARG 10 H ARG 10 -1.425 13.745 16.933 83 HA ARG 10 HA ARG 10 1.057 14.870 15.839 84 HB2 ARG 10 HB2 ARG 10 0.842 12.176 17.196 85 HB3 ARG 10 HB3 ARG 10 2.277 12.826 16.415 86 HG2 ARG 10 HG2 ARG 10 1.398 14.727 18.321 87 HG3 ARG 10 HG3 ARG 10 1.415 13.143 19.097 88 HD2 ARG 10 HD2 ARG 10 3.749 12.924 17.954 89 HD3 ARG 10 HD3 ARG 10 3.663 14.683 17.870 90 HE ARG 10 HE ARG 10 3.075 14.126 20.463 91 HH11 ARG 10 HH11 ARG 10 5.700 13.293 18.334 92 HH12 ARG 10 HH12 ARG 10 6.875 13.206 19.604 93 HH21 ARG 10 HH21 ARG 10 4.613 14.015 22.144 94 HH22 ARG 10 HH22 ARG 10 6.256 13.616 21.771 95 H CYS 11 H CYS 11 1.943 13.602 14.043 96 HA CYS 11 HA CYS 11 0.082 11.763 12.752 97 HB2 CYS 11 HB2 CYS 11 0.945 14.414 11.614 98 HB3 CYS 11 HB3 CYS 11 0.453 13.083 10.571 99 H VAL 12 H VAL 12 1.120 10.128 11.800 100 HA VAL 12 HA VAL 12 3.892 10.500 10.922 101 HB VAL 12 HB VAL 12 4.351 8.156 11.885 102 HG11 VAL 12 HG11 VAL 12 4.025 10.498 13.759 103 HG12 VAL 12 HG12 VAL 12 5.061 9.095 14.023 104 HG13 VAL 12 HG13 VAL 12 5.404 10.209 12.699 105 HG21 VAL 12 HG21 VAL 12 2.029 7.632 12.461 106 HG22 VAL 12 HG22 VAL 12 3.076 7.568 13.878 107 HG23 VAL 12 HG23 VAL 12 2.020 8.957 13.625 108 H THR 13 H THR 13 4.598 9.013 9.335 109 HA THR 13 HA THR 13 2.408 7.913 7.755 110 HB THR 13 HB THR 13 5.340 8.235 7.083 111 HG1 THR 13 HG1 THR 13 3.040 9.799 6.688 112 HG21 THR 13 HG21 THR 13 4.667 7.721 4.781 113 HG22 THR 13 HG22 THR 13 3.020 7.412 5.331 114 HG23 THR 13 HG23 THR 13 4.338 6.367 5.862 115 H TYR 14 H TYR 14 2.022 5.796 7.489 116 HA TYR 14 HA TYR 14 3.988 3.890 8.580 117 HB2 TYR 14 HB2 TYR 14 1.064 4.136 9.027 118 HB3 TYR 14 HB3 TYR 14 1.699 2.504 8.844 119 HD1 TYR 14 HD1 TYR 14 2.568 5.655 10.668 120 HD2 TYR 14 HD2 TYR 14 2.307 1.410 10.775 121 HE1 TYR 14 HE1 TYR 14 3.283 5.676 13.021 122 HE2 TYR 14 HE2 TYR 14 3.020 1.419 13.129 123 HH TYR 14 HH TYR 14 4.002 2.715 14.750 124 H CYS 15 H CYS 15 4.123 1.845 7.559 125 HA CYS 15 HA CYS 15 2.776 1.584 4.970 126 HB2 CYS 15 HB2 CYS 15 5.761 1.293 5.370 127 HB3 CYS 15 HB3 CYS 15 4.891 0.944 3.880 128 H ARG 16 H ARG 16 2.324 -0.494 4.362 129 HA ARG 16 HA ARG 16 2.031 -2.459 6.281 130 HB2 ARG 16 HB2 ARG 16 1.861 -4.043 4.285 131 HB3 ARG 16 HB3 ARG 16 0.748 -2.682 4.321 132 HG2 ARG 16 HG2 ARG 16 1.733 -1.646 2.546 133 HG3 ARG 16 HG3 ARG 16 3.320 -2.343 2.878 134 HD2 ARG 16 HD2 ARG 16 2.284 -4.579 2.217 135 HD3 ARG 16 HD3 ARG 16 0.945 -3.634 1.568 136 HE ARG 16 HE ARG 16 3.447 -2.705 0.586 137 HH11 ARG 16 HH11 ARG 16 1.069 -5.220 0.209 138 HH12 ARG 16 HH12 ARG 16 1.468 -5.528 -1.449 139 HH21 ARG 16 HH21 ARG 16 3.981 -3.102 -1.596 140 HH22 ARG 16 HH22 ARG 16 3.125 -4.324 -2.474 141 H GLY 17 H GLY 17 4.740 -1.848 4.119 142 HA2 GLY 17 HA2 GLY 17 6.154 -4.238 4.512 143 HA3 GLY 17 HA3 GLY 17 6.871 -2.696 4.067 144 H ARG 18 H ARG 18 6.011 -1.306 6.451 145 HA ARG 18 HA ARG 18 8.216 -1.843 8.114 146 HB2 ARG 18 HB2 ARG 18 6.835 0.324 7.860 147 HB3 ARG 18 HB3 ARG 18 5.754 -0.392 9.048 148 HG2 ARG 18 HG2 ARG 18 7.447 -0.421 10.704 149 HG3 ARG 18 HG3 ARG 18 8.698 -0.028 9.523 150 HD2 ARG 18 HD2 ARG 18 7.533 2.148 9.135 151 HD3 ARG 18 HD3 ARG 18 6.459 1.749 10.475 152 HE ARG 18 HE ARG 18 9.118 1.539 11.344 153 HH11 ARG 18 HH11 ARG 18 6.807 3.947 10.354 154 HH12 ARG 18 HH12 ARG 18 7.505 5.203 11.321 155 HH21 ARG 18 HH21 ARG 18 10.047 3.185 12.622 156 HH22 ARG 18 HH22 ARG 18 9.349 4.769 12.610 157 HN1 NH2 19 H1 NH2 19 4.752 -2.527 8.550 158 HN2 NH2 19 H2 NH2 19 4.903 -3.714 9.768 Start of MODEL 2 1 H PCA 1 H PCA 1 1.685 0.046 -0.539 2 HA PCA 1 HA PCA 1 0.706 2.067 -0.485 3 HB2 PCA 1 HB2 PCA 1 -1.832 1.743 0.616 4 HB3 PCA 1 HB3 PCA 1 -1.499 1.264 -1.058 5 HG2 PCA 1 HG2 PCA 1 -1.418 -0.497 1.451 6 HG3 PCA 1 HG3 PCA 1 -2.159 -0.864 -0.123 7 H CYS 2 H CYS 2 0.896 3.573 0.943 8 HA CYS 2 HA CYS 2 1.371 2.790 3.741 9 HB2 CYS 2 HB2 CYS 2 2.469 5.134 2.175 10 HB3 CYS 2 HB3 CYS 2 2.800 4.809 3.873 11 H ARG 3 H ARG 3 0.251 3.731 5.352 12 HA ARG 3 HA ARG 3 -1.572 5.934 4.639 13 HB2 ARG 3 HB2 ARG 3 -3.172 5.007 6.279 14 HB3 ARG 3 HB3 ARG 3 -2.849 3.895 4.955 15 HG2 ARG 3 HG2 ARG 3 -1.389 2.582 6.349 16 HG3 ARG 3 HG3 ARG 3 -1.556 3.743 7.669 17 HD2 ARG 3 HD2 ARG 3 -3.670 3.051 8.194 18 HD3 ARG 3 HD3 ARG 3 -4.032 2.549 6.542 19 HE ARG 3 HE ARG 3 -3.352 0.452 7.108 20 HH11 ARG 3 HH11 ARG 3 -1.893 2.714 9.317 21 HH12 ARG 3 HH12 ARG 3 -1.159 1.487 10.294 22 HH21 ARG 3 HH21 ARG 3 -2.391 -1.173 8.388 23 HH22 ARG 3 HH22 ARG 3 -1.442 -0.724 9.764 24 H ARG 4 H ARG 4 -1.887 7.560 6.153 25 HA ARG 4 HA ARG 4 0.232 7.776 8.148 26 HB2 ARG 4 HB2 ARG 4 -0.542 9.590 6.386 27 HB3 ARG 4 HB3 ARG 4 -1.727 9.969 7.630 28 HG2 ARG 4 HG2 ARG 4 0.206 10.188 9.235 29 HG3 ARG 4 HG3 ARG 4 1.267 10.100 7.828 30 HD2 ARG 4 HD2 ARG 4 -0.970 12.096 8.070 31 HD3 ARG 4 HD3 ARG 4 0.667 12.422 8.636 32 HE ARG 4 HE ARG 4 1.076 11.663 6.090 33 HH11 ARG 4 HH11 ARG 4 -1.096 13.966 7.534 34 HH12 ARG 4 HH12 ARG 4 -1.116 15.011 6.151 35 HH21 ARG 4 HH21 ARG 4 1.061 13.029 4.264 36 HH22 ARG 4 HH22 ARG 4 0.111 14.476 4.292 37 H LEU 5 H LEU 5 -0.099 7.612 10.274 38 HA LEU 5 HA LEU 5 -2.882 7.444 11.223 39 HB2 LEU 5 HB2 LEU 5 -0.428 6.255 12.504 40 HB3 LEU 5 HB3 LEU 5 -2.104 6.004 12.988 41 HG LEU 5 HG LEU 5 -0.763 4.991 10.484 42 HD11 LEU 5 HD11 LEU 5 -0.650 3.935 12.961 43 HD12 LEU 5 HD12 LEU 5 -0.620 2.978 11.480 44 HD13 LEU 5 HD13 LEU 5 -2.131 3.187 12.364 45 HD21 LEU 5 HD21 LEU 5 -3.528 5.565 10.994 46 HD22 LEU 5 HD22 LEU 5 -3.294 3.827 10.804 47 HD23 LEU 5 HD23 LEU 5 -2.768 4.931 9.534 48 H CYS 6 H CYS 6 -3.472 9.283 12.166 49 HA CYS 6 HA CYS 6 -1.492 10.828 13.675 50 HB2 CYS 6 HB2 CYS 6 -4.274 11.578 12.751 51 HB3 CYS 6 HB3 CYS 6 -3.163 12.646 13.602 52 H TYR 7 H TYR 7 -1.523 10.944 15.830 53 HA TYR 7 HA TYR 7 -3.951 10.494 17.332 54 HB2 TYR 7 HB2 TYR 7 -3.181 8.199 16.990 55 HB3 TYR 7 HB3 TYR 7 -1.593 8.620 17.622 56 HD1 TYR 7 HD1 TYR 7 -1.424 7.253 19.520 57 HD2 TYR 7 HD2 TYR 7 -4.909 9.630 18.962 58 HE1 TYR 7 HE1 TYR 7 -2.174 6.678 21.791 59 HE2 TYR 7 HE2 TYR 7 -5.668 9.063 21.231 60 HH TYR 7 HH TYR 7 -5.341 7.400 22.920 61 H LYS 8 H LYS 8 -3.956 11.685 19.136 62 HA LYS 8 HA LYS 8 -3.275 13.058 20.818 63 HB2 LYS 8 HB2 LYS 8 -0.515 11.885 20.502 64 HB3 LYS 8 HB3 LYS 8 -1.226 12.602 21.942 65 HG2 LYS 8 HG2 LYS 8 -2.965 10.581 21.463 66 HG3 LYS 8 HG3 LYS 8 -1.455 9.881 20.876 67 HD2 LYS 8 HD2 LYS 8 -1.539 11.259 23.531 68 HD3 LYS 8 HD3 LYS 8 -2.120 9.599 23.376 69 HE2 LYS 8 HE2 LYS 8 0.570 10.411 22.329 70 HE3 LYS 8 HE3 LYS 8 0.344 9.992 24.025 71 HZ1 LYS 8 HZ1 LYS 8 1.056 8.083 22.736 72 HZ2 LYS 8 HZ2 LYS 8 -0.281 8.238 21.712 73 HZ3 LYS 8 HZ3 LYS 8 -0.506 7.834 23.339 74 H GLN 9 H GLN 9 -3.530 14.426 18.648 75 HA GLN 9 HA GLN 9 -2.850 16.201 17.388 76 HB2 GLN 9 HB2 GLN 9 -0.968 16.825 19.654 77 HB3 GLN 9 HB3 GLN 9 -1.791 17.950 18.581 78 HG2 GLN 9 HG2 GLN 9 -3.012 16.285 20.766 79 HG3 GLN 9 HG3 GLN 9 -2.840 18.039 20.717 80 HE21 GLN 9 HE21 GLN 9 -3.919 19.079 18.784 81 HE22 GLN 9 HE22 GLN 9 -5.491 18.495 18.372 82 H ARG 10 H ARG 10 -1.425 13.746 16.933 83 HA ARG 10 HA ARG 10 1.052 14.874 15.834 84 HB2 ARG 10 HB2 ARG 10 0.848 12.184 17.200 85 HB3 ARG 10 HB3 ARG 10 2.279 12.836 16.414 86 HG2 ARG 10 HG2 ARG 10 1.464 14.765 18.282 87 HG3 ARG 10 HG3 ARG 10 1.358 13.203 19.095 88 HD2 ARG 10 HD2 ARG 10 3.704 12.802 18.049 89 HD3 ARG 10 HD3 ARG 10 3.736 14.558 17.888 90 HE ARG 10 HE ARG 10 3.021 14.095 20.492 91 HH11 ARG 10 HH11 ARG 10 5.703 13.220 18.451 92 HH12 ARG 10 HH12 ARG 10 6.845 13.166 19.753 93 HH21 ARG 10 HH21 ARG 10 4.515 14.026 22.214 94 HH22 ARG 10 HH22 ARG 10 6.168 13.624 21.893 95 H CYS 11 H CYS 11 1.939 13.604 14.041 96 HA CYS 11 HA CYS 11 0.081 11.756 12.758 97 HB2 CYS 11 HB2 CYS 11 0.926 14.413 11.621 98 HB3 CYS 11 HB3 CYS 11 0.459 13.078 10.571 99 H VAL 12 H VAL 12 1.120 10.123 11.805 100 HA VAL 12 HA VAL 12 3.893 10.499 10.931 101 HB VAL 12 HB VAL 12 4.352 8.153 11.888 102 HG11 VAL 12 HG11 VAL 12 5.059 9.085 14.027 103 HG12 VAL 12 HG12 VAL 12 5.399 10.207 12.709 104 HG13 VAL 12 HG13 VAL 12 4.019 10.487 13.771 105 HG21 VAL 12 HG21 VAL 12 2.029 8.948 13.641 106 HG22 VAL 12 HG22 VAL 12 2.015 7.643 12.456 107 HG23 VAL 12 HG23 VAL 12 3.073 7.544 13.863 108 H THR 13 H THR 13 4.603 9.016 9.340 109 HA THR 13 HA THR 13 2.417 7.920 7.752 110 HB THR 13 HB THR 13 5.351 8.242 7.089 111 HG1 THR 13 HG1 THR 13 4.776 10.170 6.447 112 HG21 THR 13 HG21 THR 13 4.577 7.808 4.748 113 HG22 THR 13 HG22 THR 13 3.019 7.316 5.412 114 HG23 THR 13 HG23 THR 13 4.476 6.408 5.815 115 H TYR 14 H TYR 14 2.028 5.805 7.484 116 HA TYR 14 HA TYR 14 3.993 3.894 8.566 117 HB2 TYR 14 HB2 TYR 14 1.072 4.143 9.028 118 HB3 TYR 14 HB3 TYR 14 1.706 2.512 8.845 119 HD1 TYR 14 HD1 TYR 14 2.555 5.667 10.667 120 HD2 TYR 14 HD2 TYR 14 2.347 1.419 10.768 121 HE1 TYR 14 HE1 TYR 14 3.281 5.693 13.018 122 HE2 TYR 14 HE2 TYR 14 3.071 1.433 13.119 123 HH TYR 14 HH TYR 14 3.464 4.444 14.902 124 H CYS 15 H CYS 15 4.197 1.900 7.507 125 HA CYS 15 HA CYS 15 2.810 1.630 4.935 126 HB2 CYS 15 HB2 CYS 15 5.796 1.339 5.335 127 HB3 CYS 15 HB3 CYS 15 4.927 0.982 3.845 128 H ARG 16 H ARG 16 2.476 -0.471 4.237 129 HA ARG 16 HA ARG 16 2.080 -2.440 6.139 130 HB2 ARG 16 HB2 ARG 16 2.060 -4.026 4.137 131 HB3 ARG 16 HB3 ARG 16 0.930 -2.679 4.098 132 HG2 ARG 16 HG2 ARG 16 2.093 -1.575 2.440 133 HG3 ARG 16 HG3 ARG 16 3.605 -2.412 2.801 134 HD2 ARG 16 HD2 ARG 16 2.645 -4.494 1.923 135 HD3 ARG 16 HD3 ARG 16 1.153 -3.636 1.540 136 HE ARG 16 HE ARG 16 2.159 -2.820 -0.339 137 HH11 ARG 16 HH11 ARG 16 4.618 -3.960 1.846 138 HH12 ARG 16 HH12 ARG 16 5.911 -3.735 0.716 139 HH21 ARG 16 HH21 ARG 16 3.854 -2.519 -1.837 140 HH22 ARG 16 HH22 ARG 16 5.476 -2.913 -1.378 141 H GLY 17 H GLY 17 4.914 -1.796 4.152 142 HA2 GLY 17 HA2 GLY 17 6.277 -4.179 5.105 143 HA3 GLY 17 HA3 GLY 17 6.919 -2.985 3.987 144 H ARG 18 H ARG 18 5.757 -2.982 7.362 145 HA ARG 18 HA ARG 18 7.755 -1.049 8.111 146 HB2 ARG 18 HB2 ARG 18 5.455 -1.126 9.098 147 HB3 ARG 18 HB3 ARG 18 5.900 -2.626 9.899 148 HG2 ARG 18 HG2 ARG 18 7.772 -1.355 10.999 149 HG3 ARG 18 HG3 ARG 18 7.038 0.116 10.357 150 HD2 ARG 18 HD2 ARG 18 6.265 -0.171 12.598 151 HD3 ARG 18 HD3 ARG 18 4.922 -0.526 11.512 152 HE ARG 18 HE ARG 18 4.884 -2.645 12.349 153 HH11 ARG 18 HH11 ARG 18 8.008 -1.253 12.998 154 HH12 ARG 18 HH12 ARG 18 8.556 -2.598 13.941 155 HH21 ARG 18 HH21 ARG 18 5.594 -4.423 13.588 156 HH22 ARG 18 HH22 ARG 18 7.183 -4.402 14.275 157 HN1 NH2 19 H1 NH2 19 9.740 -2.051 7.759 158 HN2 NH2 19 H2 NH2 19 10.361 -3.322 8.716 Start of MODEL 3 1 H PCA 1 H PCA 1 1.684 0.067 -0.555 2 HA PCA 1 HA PCA 1 0.697 2.084 -0.492 3 HB2 PCA 1 HB2 PCA 1 -1.841 1.743 0.606 4 HB3 PCA 1 HB3 PCA 1 -1.505 1.274 -1.069 5 HG2 PCA 1 HG2 PCA 1 -1.418 -0.498 1.431 6 HG3 PCA 1 HG3 PCA 1 -2.154 -0.861 -0.146 7 H CYS 2 H CYS 2 0.896 3.580 0.940 8 HA CYS 2 HA CYS 2 1.360 2.787 3.737 9 HB2 CYS 2 HB2 CYS 2 2.472 5.127 2.172 10 HB3 CYS 2 HB3 CYS 2 2.789 4.812 3.876 11 H ARG 3 H ARG 3 0.247 3.731 5.352 12 HA ARG 3 HA ARG 3 -1.577 5.934 4.640 13 HB2 ARG 3 HB2 ARG 3 -3.127 4.989 6.374 14 HB3 ARG 3 HB3 ARG 3 -2.919 3.982 4.948 15 HG2 ARG 3 HG2 ARG 3 -1.697 2.387 6.089 16 HG3 ARG 3 HG3 ARG 3 -1.239 3.510 7.371 17 HD2 ARG 3 HD2 ARG 3 -3.741 3.578 7.934 18 HD3 ARG 3 HD3 ARG 3 -3.871 2.140 6.922 19 HE ARG 3 HE ARG 3 -1.817 1.740 8.783 20 HH11 ARG 3 HH11 ARG 3 -5.279 2.079 8.673 21 HH12 ARG 3 HH12 ARG 3 -5.550 1.103 10.079 22 HH21 ARG 3 HH21 ARG 3 -2.160 0.454 10.634 23 HH22 ARG 3 HH22 ARG 3 -3.776 0.180 11.194 24 H ARG 4 H ARG 4 -1.893 7.559 6.156 25 HA ARG 4 HA ARG 4 0.229 7.774 8.150 26 HB2 ARG 4 HB2 ARG 4 -0.537 9.589 6.388 27 HB3 ARG 4 HB3 ARG 4 -1.729 9.968 7.625 28 HG2 ARG 4 HG2 ARG 4 0.198 10.183 9.241 29 HG3 ARG 4 HG3 ARG 4 1.263 10.106 7.836 30 HD2 ARG 4 HD2 ARG 4 -0.980 12.095 8.103 31 HD3 ARG 4 HD3 ARG 4 0.667 12.421 8.642 32 HE ARG 4 HE ARG 4 1.032 11.667 6.087 33 HH11 ARG 4 HH11 ARG 4 -1.119 13.966 7.573 34 HH12 ARG 4 HH12 ARG 4 -1.163 15.013 6.193 35 HH21 ARG 4 HH21 ARG 4 0.982 13.038 4.265 36 HH22 ARG 4 HH22 ARG 4 0.031 14.484 4.312 37 H LEU 5 H LEU 5 -0.102 7.612 10.277 38 HA LEU 5 HA LEU 5 -2.886 7.446 11.225 39 HB2 LEU 5 HB2 LEU 5 -0.431 6.254 12.502 40 HB3 LEU 5 HB3 LEU 5 -2.106 6.007 12.992 41 HG LEU 5 HG LEU 5 -0.811 5.010 10.456 42 HD11 LEU 5 HD11 LEU 5 -0.137 3.760 12.421 43 HD12 LEU 5 HD12 LEU 5 -1.237 2.799 11.433 44 HD13 LEU 5 HD13 LEU 5 -1.823 3.572 12.906 45 HD21 LEU 5 HD21 LEU 5 -3.541 5.568 11.019 46 HD22 LEU 5 HD22 LEU 5 -3.332 3.817 10.955 47 HD23 LEU 5 HD23 LEU 5 -2.840 4.815 9.586 48 H CYS 6 H CYS 6 -3.473 9.286 12.167 49 HA CYS 6 HA CYS 6 -1.491 10.828 13.678 50 HB2 CYS 6 HB2 CYS 6 -4.270 11.584 12.751 51 HB3 CYS 6 HB3 CYS 6 -3.157 12.650 13.601 52 H TYR 7 H TYR 7 -1.523 10.942 15.831 53 HA TYR 7 HA TYR 7 -3.954 10.501 17.331 54 HB2 TYR 7 HB2 TYR 7 -3.188 8.202 16.986 55 HB3 TYR 7 HB3 TYR 7 -1.603 8.619 17.628 56 HD1 TYR 7 HD1 TYR 7 -1.450 7.247 19.524 57 HD2 TYR 7 HD2 TYR 7 -4.926 9.634 18.948 58 HE1 TYR 7 HE1 TYR 7 -2.215 6.670 21.790 59 HE2 TYR 7 HE2 TYR 7 -5.699 9.065 21.213 60 HH TYR 7 HH TYR 7 -5.254 7.976 23.091 61 H LYS 8 H LYS 8 -3.956 11.686 19.141 62 HA LYS 8 HA LYS 8 -3.270 13.056 20.824 63 HB2 LYS 8 HB2 LYS 8 -0.518 11.865 20.502 64 HB3 LYS 8 HB3 LYS 8 -1.214 12.598 21.941 65 HG2 LYS 8 HG2 LYS 8 -2.970 10.572 21.437 66 HG3 LYS 8 HG3 LYS 8 -1.434 9.869 20.926 67 HD2 LYS 8 HD2 LYS 8 -0.778 11.099 23.292 68 HD3 LYS 8 HD3 LYS 8 -2.410 10.504 23.605 69 HE2 LYS 8 HE2 LYS 8 -1.760 8.351 23.590 70 HE3 LYS 8 HE3 LYS 8 -0.649 8.593 22.241 71 HZ1 LYS 8 HZ1 LYS 8 0.684 9.874 24.095 72 HZ2 LYS 8 HZ2 LYS 8 0.832 8.202 23.896 73 HZ3 LYS 8 HZ3 LYS 8 -0.163 8.823 25.114 74 H GLN 9 H GLN 9 -3.521 14.424 18.651 75 HA GLN 9 HA GLN 9 -2.836 16.200 17.395 76 HB2 GLN 9 HB2 GLN 9 -0.954 16.815 19.664 77 HB3 GLN 9 HB3 GLN 9 -1.769 17.944 18.590 78 HG2 GLN 9 HG2 GLN 9 -3.930 16.913 19.642 79 HG3 GLN 9 HG3 GLN 9 -2.829 16.460 20.941 80 HE21 GLN 9 HE21 GLN 9 -4.557 18.996 19.426 81 HE22 GLN 9 HE22 GLN 9 -4.093 20.262 20.506 82 H ARG 10 H ARG 10 -1.420 13.743 16.936 83 HA ARG 10 HA ARG 10 1.062 14.865 15.841 84 HB2 ARG 10 HB2 ARG 10 0.847 12.168 17.192 85 HB3 ARG 10 HB3 ARG 10 2.282 12.822 16.414 86 HG2 ARG 10 HG2 ARG 10 1.498 14.753 18.276 87 HG3 ARG 10 HG3 ARG 10 1.325 13.198 19.093 88 HD2 ARG 10 HD2 ARG 10 3.687 12.751 18.017 89 HD3 ARG 10 HD3 ARG 10 3.762 14.513 17.994 90 HE ARG 10 HE ARG 10 3.902 12.796 20.301 91 HH11 ARG 10 HH11 ARG 10 3.184 15.998 19.138 92 HH12 ARG 10 HH12 ARG 10 3.484 16.760 20.665 93 HH21 ARG 10 HH21 ARG 10 4.300 13.788 22.315 94 HH22 ARG 10 HH22 ARG 10 4.120 15.503 22.471 95 H CYS 11 H CYS 11 1.944 13.597 14.043 96 HA CYS 11 HA CYS 11 0.081 11.761 12.752 97 HB2 CYS 11 HB2 CYS 11 0.947 14.410 11.610 98 HB3 CYS 11 HB3 CYS 11 0.438 13.082 10.573 99 H VAL 12 H VAL 12 1.122 10.120 11.820 100 HA VAL 12 HA VAL 12 3.892 10.497 10.931 101 HB VAL 12 HB VAL 12 4.351 8.151 11.889 102 HG11 VAL 12 HG11 VAL 12 4.025 10.485 13.772 103 HG12 VAL 12 HG12 VAL 12 5.067 9.084 14.023 104 HG13 VAL 12 HG13 VAL 12 5.400 10.208 12.705 105 HG21 VAL 12 HG21 VAL 12 3.077 7.548 13.870 106 HG22 VAL 12 HG22 VAL 12 2.031 8.950 13.646 107 HG23 VAL 12 HG23 VAL 12 2.017 7.642 12.464 108 H THR 13 H THR 13 4.597 9.013 9.340 109 HA THR 13 HA THR 13 2.406 7.913 7.761 110 HB THR 13 HB THR 13 5.335 8.243 7.083 111 HG1 THR 13 HG1 THR 13 3.045 9.677 6.166 112 HG21 THR 13 HG21 THR 13 2.995 7.252 5.464 113 HG22 THR 13 HG22 THR 13 4.525 6.432 5.781 114 HG23 THR 13 HG23 THR 13 4.484 7.848 4.731 115 H TYR 14 H TYR 14 2.025 5.796 7.487 116 HA TYR 14 HA TYR 14 3.997 3.892 8.571 117 HB2 TYR 14 HB2 TYR 14 1.072 4.127 9.019 118 HB3 TYR 14 HB3 TYR 14 1.715 2.499 8.837 119 HD1 TYR 14 HD1 TYR 14 2.539 5.656 10.668 120 HD2 TYR 14 HD2 TYR 14 2.354 1.407 10.762 121 HE1 TYR 14 HE1 TYR 14 3.252 5.684 13.022 122 HE2 TYR 14 HE2 TYR 14 3.065 1.422 13.116 123 HH TYR 14 HH TYR 14 2.853 3.344 15.090 124 H CYS 15 H CYS 15 4.172 1.873 7.528 125 HA CYS 15 HA CYS 15 2.808 1.604 4.949 126 HB2 CYS 15 HB2 CYS 15 5.797 1.332 5.336 127 HB3 CYS 15 HB3 CYS 15 4.922 0.990 3.847 128 H ARG 16 H ARG 16 2.361 -0.472 4.342 129 HA ARG 16 HA ARG 16 2.111 -2.449 6.260 130 HB2 ARG 16 HB2 ARG 16 1.904 -4.022 4.262 131 HB3 ARG 16 HB3 ARG 16 0.789 -2.662 4.321 132 HG2 ARG 16 HG2 ARG 16 1.734 -1.626 2.527 133 HG3 ARG 16 HG3 ARG 16 3.333 -2.306 2.836 134 HD2 ARG 16 HD2 ARG 16 2.214 -3.203 0.797 135 HD3 ARG 16 HD3 ARG 16 2.670 -4.434 1.975 136 HE ARG 16 HE ARG 16 0.035 -3.680 2.495 137 HH11 ARG 16 HH11 ARG 16 1.877 -5.266 0.002 138 HH12 ARG 16 HH12 ARG 16 0.550 -6.243 -0.537 139 HH21 ARG 16 HH21 ARG 16 -1.717 -4.960 1.794 140 HH22 ARG 16 HH22 ARG 16 -1.493 -6.068 0.483 141 H GLY 17 H GLY 17 4.774 -1.805 4.053 142 HA2 GLY 17 HA2 GLY 17 6.228 -4.149 4.269 143 HA3 GLY 17 HA3 GLY 17 6.945 -2.557 4.057 144 H ARG 18 H ARG 18 5.943 -1.523 6.584 145 HA ARG 18 HA ARG 18 8.092 -2.369 8.248 146 HB2 ARG 18 HB2 ARG 18 5.701 -0.701 9.042 147 HB3 ARG 18 HB3 ARG 18 7.265 -0.761 9.843 148 HG2 ARG 18 HG2 ARG 18 8.282 0.166 7.760 149 HG3 ARG 18 HG3 ARG 18 6.648 0.385 7.133 150 HD2 ARG 18 HD2 ARG 18 6.164 1.741 9.205 151 HD3 ARG 18 HD3 ARG 18 7.894 1.685 9.544 152 HE ARG 18 HE ARG 18 7.325 2.636 6.909 153 HH11 ARG 18 HH11 ARG 18 7.498 3.555 10.262 154 HH12 ARG 18 HH12 ARG 18 7.807 5.225 9.924 155 HH21 ARG 18 HH21 ARG 18 7.732 4.833 6.451 156 HH22 ARG 18 HH22 ARG 18 7.939 5.952 7.755 157 HN1 NH2 19 H1 NH2 19 7.687 -4.633 8.471 158 HN2 NH2 19 H2 NH2 19 6.545 -5.258 9.575 Start of MODEL 4 1 H PCA 1 H PCA 1 1.798 0.204 -0.587 2 HA PCA 1 HA PCA 1 0.593 2.096 -0.458 3 HB2 PCA 1 HB2 PCA 1 -1.856 1.455 0.704 4 HB3 PCA 1 HB3 PCA 1 -1.521 1.051 -0.989 5 HG2 PCA 1 HG2 PCA 1 -1.160 -0.736 1.476 6 HG3 PCA 1 HG3 PCA 1 -1.899 -1.156 -0.086 7 H CYS 2 H CYS 2 0.900 3.543 0.955 8 HA CYS 2 HA CYS 2 1.362 2.772 3.758 9 HB2 CYS 2 HB2 CYS 2 2.474 5.106 2.187 10 HB3 CYS 2 HB3 CYS 2 2.802 4.782 3.886 11 H ARG 3 H ARG 3 0.244 3.725 5.362 12 HA ARG 3 HA ARG 3 -1.566 5.935 4.635 13 HB2 ARG 3 HB2 ARG 3 -3.173 5.020 6.280 14 HB3 ARG 3 HB3 ARG 3 -2.863 3.914 4.948 15 HG2 ARG 3 HG2 ARG 3 -1.331 2.639 6.368 16 HG3 ARG 3 HG3 ARG 3 -1.664 3.743 7.705 17 HD2 ARG 3 HD2 ARG 3 -4.061 3.116 7.550 18 HD3 ARG 3 HD3 ARG 3 -3.635 1.930 6.318 19 HE ARG 3 HE ARG 3 -2.044 1.401 8.523 20 HH11 ARG 3 HH11 ARG 3 -5.436 1.443 7.742 21 HH12 ARG 3 HH12 ARG 3 -5.848 0.212 8.889 22 HH21 ARG 3 HH21 ARG 3 -2.574 -0.221 10.036 23 HH22 ARG 3 HH22 ARG 3 -4.221 -0.733 10.194 24 H ARG 4 H ARG 4 -1.886 7.563 6.150 25 HA ARG 4 HA ARG 4 0.231 7.778 8.147 26 HB2 ARG 4 HB2 ARG 4 -0.542 9.593 6.386 27 HB3 ARG 4 HB3 ARG 4 -1.729 9.970 7.627 28 HG2 ARG 4 HG2 ARG 4 0.202 10.187 9.236 29 HG3 ARG 4 HG3 ARG 4 1.264 10.107 7.829 30 HD2 ARG 4 HD2 ARG 4 -0.979 12.097 8.086 31 HD3 ARG 4 HD3 ARG 4 0.663 12.424 8.639 32 HE ARG 4 HE ARG 4 1.046 11.667 6.085 33 HH11 ARG 4 HH11 ARG 4 -1.098 13.978 7.562 34 HH12 ARG 4 HH12 ARG 4 -1.126 15.028 6.184 35 HH21 ARG 4 HH21 ARG 4 1.017 13.041 4.265 36 HH22 ARG 4 HH22 ARG 4 0.076 14.494 4.309 37 H LEU 5 H LEU 5 -0.100 7.615 10.273 38 HA LEU 5 HA LEU 5 -2.882 7.444 11.222 39 HB2 LEU 5 HB2 LEU 5 -0.426 6.252 12.495 40 HB3 LEU 5 HB3 LEU 5 -2.100 6.006 12.988 41 HG LEU 5 HG LEU 5 -0.811 5.010 10.448 42 HD11 LEU 5 HD11 LEU 5 -1.398 2.787 11.489 43 HD12 LEU 5 HD12 LEU 5 -1.683 3.664 12.992 44 HD13 LEU 5 HD13 LEU 5 -0.080 3.676 12.256 45 HD21 LEU 5 HD21 LEU 5 -3.329 3.815 10.962 46 HD22 LEU 5 HD22 LEU 5 -2.842 4.805 9.585 47 HD23 LEU 5 HD23 LEU 5 -3.538 5.566 11.016 48 H CYS 6 H CYS 6 -3.471 9.281 12.166 49 HA CYS 6 HA CYS 6 -1.491 10.825 13.678 50 HB2 CYS 6 HB2 CYS 6 -4.271 11.574 12.749 51 HB3 CYS 6 HB3 CYS 6 -3.167 12.643 13.608 52 H TYR 7 H TYR 7 -1.525 10.944 15.831 53 HA TYR 7 HA TYR 7 -3.953 10.490 17.332 54 HB2 TYR 7 HB2 TYR 7 -3.174 8.196 16.989 55 HB3 TYR 7 HB3 TYR 7 -1.590 8.621 17.628 56 HD1 TYR 7 HD1 TYR 7 -1.432 7.242 19.520 57 HD2 TYR 7 HD2 TYR 7 -4.908 9.629 18.960 58 HE1 TYR 7 HE1 TYR 7 -2.187 6.664 21.788 59 HE2 TYR 7 HE2 TYR 7 -5.673 9.059 21.226 60 HH TYR 7 HH TYR 7 -3.733 6.972 23.349 61 H LYS 8 H LYS 8 -3.962 11.687 19.132 62 HA LYS 8 HA LYS 8 -3.285 13.062 20.813 63 HB2 LYS 8 HB2 LYS 8 -0.525 11.886 20.505 64 HB3 LYS 8 HB3 LYS 8 -1.235 12.612 21.941 65 HG2 LYS 8 HG2 LYS 8 -2.980 10.603 21.501 66 HG3 LYS 8 HG3 LYS 8 -1.495 9.887 20.869 67 HD2 LYS 8 HD2 LYS 8 -1.403 11.270 23.505 68 HD3 LYS 8 HD3 LYS 8 -2.145 9.672 23.416 69 HE2 LYS 8 HE2 LYS 8 -0.123 8.732 22.505 70 HE3 LYS 8 HE3 LYS 8 0.618 10.328 22.401 71 HZ1 LYS 8 HZ1 LYS 8 0.306 10.428 24.891 72 HZ2 LYS 8 HZ2 LYS 8 1.483 9.354 24.328 73 HZ3 LYS 8 HZ3 LYS 8 -0.022 8.769 24.834 74 H GLN 9 H GLN 9 -3.536 14.427 18.642 75 HA GLN 9 HA GLN 9 -2.854 16.201 17.381 76 HB2 GLN 9 HB2 GLN 9 -0.977 16.827 19.650 77 HB3 GLN 9 HB3 GLN 9 -1.796 17.952 18.573 78 HG2 GLN 9 HG2 GLN 9 -3.937 17.371 19.580 79 HG3 GLN 9 HG3 GLN 9 -3.127 16.227 20.650 80 HE21 GLN 9 HE21 GLN 9 -1.679 17.051 22.238 81 HE22 GLN 9 HE22 GLN 9 -1.853 18.663 22.830 82 H ARG 10 H ARG 10 -1.429 13.746 16.931 83 HA ARG 10 HA ARG 10 1.052 14.873 15.838 84 HB2 ARG 10 HB2 ARG 10 0.841 12.181 17.199 85 HB3 ARG 10 HB3 ARG 10 2.275 12.832 16.417 86 HG2 ARG 10 HG2 ARG 10 1.407 14.742 18.311 87 HG3 ARG 10 HG3 ARG 10 1.398 13.162 19.099 88 HD2 ARG 10 HD2 ARG 10 3.735 12.893 17.996 89 HD3 ARG 10 HD3 ARG 10 3.677 14.650 17.858 90 HE ARG 10 HE ARG 10 3.050 14.133 20.469 91 HH11 ARG 10 HH11 ARG 10 5.714 13.370 18.362 92 HH12 ARG 10 HH12 ARG 10 6.886 13.345 19.638 93 HH21 ARG 10 HH21 ARG 10 4.583 14.102 22.157 94 HH22 ARG 10 HH22 ARG 10 6.241 13.761 21.797 95 H CYS 11 H CYS 11 1.940 13.605 14.043 96 HA CYS 11 HA CYS 11 0.083 11.762 12.754 97 HB2 CYS 11 HB2 CYS 11 0.943 14.413 11.616 98 HB3 CYS 11 HB3 CYS 11 0.459 13.080 10.571 99 H VAL 12 H VAL 12 1.120 10.131 11.790 100 HA VAL 12 HA VAL 12 3.895 10.502 10.922 101 HB VAL 12 HB VAL 12 4.353 8.159 11.884 102 HG11 VAL 12 HG11 VAL 12 5.402 10.213 12.699 103 HG12 VAL 12 HG12 VAL 12 4.023 10.496 13.763 104 HG13 VAL 12 HG13 VAL 12 5.063 9.095 14.020 105 HG21 VAL 12 HG21 VAL 12 2.007 7.664 12.451 106 HG22 VAL 12 HG22 VAL 12 3.075 7.541 13.850 107 HG23 VAL 12 HG23 VAL 12 2.042 8.956 13.651 108 H THR 13 H THR 13 4.603 9.017 9.334 109 HA THR 13 HA THR 13 2.417 7.918 7.749 110 HB THR 13 HB THR 13 5.351 8.234 7.086 111 HG1 THR 13 HG1 THR 13 4.771 10.096 6.185 112 HG21 THR 13 HG21 THR 13 4.431 7.876 4.715 113 HG22 THR 13 HG22 THR 13 3.021 7.175 5.510 114 HG23 THR 13 HG23 THR 13 4.615 6.457 5.744 115 H TYR 14 H TYR 14 2.025 5.804 7.486 116 HA TYR 14 HA TYR 14 3.988 3.893 8.573 117 HB2 TYR 14 HB2 TYR 14 1.067 4.146 9.034 118 HB3 TYR 14 HB3 TYR 14 1.700 2.513 8.857 119 HD1 TYR 14 HD1 TYR 14 2.577 5.673 10.661 120 HD2 TYR 14 HD2 TYR 14 2.319 1.428 10.790 121 HE1 TYR 14 HE1 TYR 14 3.303 5.707 13.011 122 HE2 TYR 14 HE2 TYR 14 3.043 1.450 13.141 123 HH TYR 14 HH TYR 14 2.855 3.536 15.105 124 H CYS 15 H CYS 15 4.142 1.866 7.539 125 HA CYS 15 HA CYS 15 2.777 1.612 4.955 126 HB2 CYS 15 HB2 CYS 15 5.756 1.288 5.376 127 HB3 CYS 15 HB3 CYS 15 4.894 0.921 3.885 128 H ARG 16 H ARG 16 2.454 -0.497 4.243 129 HA ARG 16 HA ARG 16 1.991 -2.450 6.145 130 HB2 ARG 16 HB2 ARG 16 2.006 -4.048 4.153 131 HB3 ARG 16 HB3 ARG 16 0.891 -2.690 4.076 132 HG2 ARG 16 HG2 ARG 16 2.023 -1.673 2.384 133 HG3 ARG 16 HG3 ARG 16 3.580 -2.341 2.875 134 HD2 ARG 16 HD2 ARG 16 1.390 -4.065 1.759 135 HD3 ARG 16 HD3 ARG 16 2.537 -3.226 0.715 136 HE ARG 16 HE ARG 16 3.996 -4.634 2.628 137 HH11 ARG 16 HH11 ARG 16 1.863 -5.281 -0.047 138 HH12 ARG 16 HH12 ARG 16 2.591 -6.806 -0.427 139 HH21 ARG 16 HH21 ARG 16 4.962 -6.641 2.137 140 HH22 ARG 16 HH22 ARG 16 4.353 -7.579 0.816 141 H GLY 17 H GLY 17 4.884 -1.832 4.240 142 HA2 GLY 17 HA2 GLY 17 6.295 -4.182 4.663 143 HA3 GLY 17 HA3 GLY 17 7.034 -2.599 4.473 144 H ARG 18 H ARG 18 5.907 -1.413 6.816 145 HA ARG 18 HA ARG 18 7.766 -2.457 8.755 146 HB2 ARG 18 HB2 ARG 18 7.508 -0.046 8.506 147 HB3 ARG 18 HB3 ARG 18 5.801 -0.166 8.911 148 HG2 ARG 18 HG2 ARG 18 6.209 -0.503 11.142 149 HG3 ARG 18 HG3 ARG 18 7.819 -1.167 10.856 150 HD2 ARG 18 HD2 ARG 18 7.066 1.719 10.425 151 HD3 ARG 18 HD3 ARG 18 7.819 1.097 11.894 152 HE ARG 18 HE ARG 18 9.104 1.637 9.391 153 HH11 ARG 18 HH11 ARG 18 9.216 -0.310 12.275 154 HH12 ARG 18 HH12 ARG 18 10.923 -0.592 12.175 155 HH21 ARG 18 HH21 ARG 18 11.351 1.273 9.249 156 HH22 ARG 18 HH22 ARG 18 12.136 0.309 10.454 157 HN1 NH2 19 H1 NH2 19 6.818 -4.539 9.116 158 HN2 NH2 19 H2 NH2 19 5.469 -4.764 10.139 Start of MODEL 5 1 H PCA 1 H PCA 1 1.694 0.053 -0.535 2 HA PCA 1 HA PCA 1 0.697 2.065 -0.478 3 HB2 PCA 1 HB2 PCA 1 -1.837 1.717 0.624 4 HB3 PCA 1 HB3 PCA 1 -1.501 1.243 -1.050 5 HG2 PCA 1 HG2 PCA 1 -1.403 -0.519 1.456 6 HG3 PCA 1 HG3 PCA 1 -2.140 -0.891 -0.118 7 H CYS 2 H CYS 2 0.904 3.564 0.946 8 HA CYS 2 HA CYS 2 1.369 2.785 3.746 9 HB2 CYS 2 HB2 CYS 2 2.476 5.124 2.179 10 HB3 CYS 2 HB3 CYS 2 2.802 4.802 3.879 11 H ARG 3 H ARG 3 0.249 3.729 5.355 12 HA ARG 3 HA ARG 3 -1.569 5.934 4.636 13 HB2 ARG 3 HB2 ARG 3 -3.195 5.018 6.224 14 HB3 ARG 3 HB3 ARG 3 -2.816 3.856 4.962 15 HG2 ARG 3 HG2 ARG 3 -1.761 2.430 6.393 16 HG3 ARG 3 HG3 ARG 3 -1.268 3.722 7.490 17 HD2 ARG 3 HD2 ARG 3 -2.905 2.815 8.771 18 HD3 ARG 3 HD3 ARG 3 -3.910 3.898 7.808 19 HE ARG 3 HE ARG 3 -3.584 1.268 6.679 20 HH11 ARG 3 HH11 ARG 3 -5.453 3.272 8.827 21 HH12 ARG 3 HH12 ARG 3 -6.875 2.288 8.718 22 HH21 ARG 3 HH21 ARG 3 -5.451 -0.035 6.528 23 HH22 ARG 3 HH22 ARG 3 -6.872 0.407 7.412 24 H ARG 4 H ARG 4 -1.892 7.559 6.154 25 HA ARG 4 HA ARG 4 0.229 7.777 8.148 26 HB2 ARG 4 HB2 ARG 4 -0.538 9.591 6.387 27 HB3 ARG 4 HB3 ARG 4 -1.732 9.968 7.623 28 HG2 ARG 4 HG2 ARG 4 0.195 10.183 9.240 29 HG3 ARG 4 HG3 ARG 4 1.260 10.112 7.833 30 HD2 ARG 4 HD2 ARG 4 -0.987 12.097 8.117 31 HD3 ARG 4 HD3 ARG 4 0.666 12.424 8.637 32 HE ARG 4 HE ARG 4 1.004 11.670 6.077 33 HH11 ARG 4 HH11 ARG 4 -1.132 13.968 7.588 34 HH12 ARG 4 HH12 ARG 4 -1.193 15.015 6.208 35 HH21 ARG 4 HH21 ARG 4 0.931 13.041 4.255 36 HH22 ARG 4 HH22 ARG 4 -0.019 14.487 4.314 37 H LEU 5 H LEU 5 -0.102 7.614 10.275 38 HA LEU 5 HA LEU 5 -2.886 7.446 11.223 39 HB2 LEU 5 HB2 LEU 5 -0.433 6.254 12.500 40 HB3 LEU 5 HB3 LEU 5 -2.108 6.006 12.988 41 HG LEU 5 HG LEU 5 -0.776 4.991 10.480 42 HD11 LEU 5 HD11 LEU 5 -1.513 2.789 11.516 43 HD12 LEU 5 HD12 LEU 5 -1.758 3.699 13.007 44 HD13 LEU 5 HD13 LEU 5 -0.154 3.617 12.278 45 HD21 LEU 5 HD21 LEU 5 -2.786 4.945 9.539 46 HD22 LEU 5 HD22 LEU 5 -3.542 5.561 11.009 47 HD23 LEU 5 HD23 LEU 5 -3.303 3.826 10.801 48 H CYS 6 H CYS 6 -3.474 9.285 12.167 49 HA CYS 6 HA CYS 6 -1.492 10.827 13.678 50 HB2 CYS 6 HB2 CYS 6 -4.273 11.579 12.751 51 HB3 CYS 6 HB3 CYS 6 -3.166 12.647 13.608 52 H TYR 7 H TYR 7 -1.524 10.945 15.831 53 HA TYR 7 HA TYR 7 -3.951 10.494 17.334 54 HB2 TYR 7 HB2 TYR 7 -3.180 8.198 16.991 55 HB3 TYR 7 HB3 TYR 7 -1.593 8.621 17.624 56 HD1 TYR 7 HD1 TYR 7 -1.430 7.243 19.518 57 HD2 TYR 7 HD2 TYR 7 -4.906 9.634 18.964 58 HE1 TYR 7 HE1 TYR 7 -2.182 6.667 21.787 59 HE2 TYR 7 HE2 TYR 7 -5.666 9.065 21.233 60 HH TYR 7 HH TYR 7 -4.161 6.599 23.111 61 H LYS 8 H LYS 8 -3.957 11.687 19.137 62 HA LYS 8 HA LYS 8 -3.275 13.060 20.818 63 HB2 LYS 8 HB2 LYS 8 -0.518 11.879 20.502 64 HB3 LYS 8 HB3 LYS 8 -1.221 12.608 21.940 65 HG2 LYS 8 HG2 LYS 8 -2.973 10.600 21.498 66 HG3 LYS 8 HG3 LYS 8 -1.484 9.883 20.876 67 HD2 LYS 8 HD2 LYS 8 -1.721 11.177 23.589 68 HD3 LYS 8 HD3 LYS 8 -1.928 9.447 23.303 69 HE2 LYS 8 HE2 LYS 8 0.547 11.057 22.677 70 HE3 LYS 8 HE3 LYS 8 0.341 9.988 24.064 71 HZ1 LYS 8 HZ1 LYS 8 1.439 8.659 22.559 72 HZ2 LYS 8 HZ2 LYS 8 0.629 9.294 21.218 73 HZ3 LYS 8 HZ3 LYS 8 -0.170 8.231 22.265 74 H GLN 9 H GLN 9 -3.528 14.428 18.647 75 HA GLN 9 HA GLN 9 -2.845 16.202 17.387 76 HB2 GLN 9 HB2 GLN 9 -0.964 16.826 19.654 77 HB3 GLN 9 HB3 GLN 9 -1.786 17.951 18.581 78 HG2 GLN 9 HG2 GLN 9 -3.952 17.094 19.599 79 HG3 GLN 9 HG3 GLN 9 -2.939 16.347 20.835 80 HE21 GLN 9 HE21 GLN 9 -4.731 18.097 21.696 81 HE22 GLN 9 HE22 GLN 9 -3.994 19.592 22.150 82 H ARG 10 H ARG 10 -1.424 13.747 16.932 83 HA ARG 10 HA ARG 10 1.056 14.872 15.836 84 HB2 ARG 10 HB2 ARG 10 0.845 12.181 17.198 85 HB3 ARG 10 HB3 ARG 10 2.278 12.830 16.414 86 HG2 ARG 10 HG2 ARG 10 1.416 14.742 18.309 87 HG3 ARG 10 HG3 ARG 10 1.407 13.162 19.096 88 HD2 ARG 10 HD2 ARG 10 3.745 12.914 17.945 89 HD3 ARG 10 HD3 ARG 10 3.680 14.676 17.894 90 HE ARG 10 HE ARG 10 3.085 14.121 20.468 91 HH11 ARG 10 HH11 ARG 10 5.666 13.124 18.355 92 HH12 ARG 10 HH12 ARG 10 6.824 12.957 19.633 93 HH21 ARG 10 HH21 ARG 10 4.601 13.904 22.160 94 HH22 ARG 10 HH22 ARG 10 6.216 13.400 21.797 95 H CYS 11 H CYS 11 1.941 13.604 14.041 96 HA CYS 11 HA CYS 11 0.081 11.761 12.754 97 HB2 CYS 11 HB2 CYS 11 0.935 14.414 11.618 98 HB3 CYS 11 HB3 CYS 11 0.459 13.082 10.570 99 H VAL 12 H VAL 12 1.120 10.124 11.807 100 HA VAL 12 HA VAL 12 3.893 10.497 10.931 101 HB VAL 12 HB VAL 12 4.348 8.151 11.890 102 HG11 VAL 12 HG11 VAL 12 5.045 9.085 14.038 103 HG12 VAL 12 HG12 VAL 12 5.406 10.193 12.714 104 HG13 VAL 12 HG13 VAL 12 4.020 10.494 13.762 105 HG21 VAL 12 HG21 VAL 12 2.032 8.947 13.650 106 HG22 VAL 12 HG22 VAL 12 2.004 7.652 12.455 107 HG23 VAL 12 HG23 VAL 12 3.067 7.535 13.856 108 H THR 13 H THR 13 4.601 9.013 9.342 109 HA THR 13 HA THR 13 2.413 7.916 7.757 110 HB THR 13 HB THR 13 5.345 8.246 7.088 111 HG1 THR 13 HG1 THR 13 3.062 9.672 6.145 112 HG21 THR 13 HG21 THR 13 3.025 7.398 5.347 113 HG22 THR 13 HG22 THR 13 4.375 6.381 5.855 114 HG23 THR 13 HG23 THR 13 4.657 7.749 4.778 115 H TYR 14 H TYR 14 2.029 5.800 7.486 116 HA TYR 14 HA TYR 14 3.998 3.893 8.567 117 HB2 TYR 14 HB2 TYR 14 1.077 4.137 9.029 118 HB3 TYR 14 HB3 TYR 14 1.712 2.505 8.841 119 HD1 TYR 14 HD1 TYR 14 2.493 5.660 10.693 120 HD2 TYR 14 HD2 TYR 14 2.424 1.406 10.741 121 HE1 TYR 14 HE1 TYR 14 3.221 5.680 13.043 122 HE2 TYR 14 HE2 TYR 14 3.149 1.414 13.091 123 HH TYR 14 HH TYR 14 4.523 3.199 14.586 124 H CYS 15 H CYS 15 4.201 1.897 7.509 125 HA CYS 15 HA CYS 15 2.820 1.630 4.933 126 HB2 CYS 15 HB2 CYS 15 5.805 1.335 5.338 127 HB3 CYS 15 HB3 CYS 15 4.938 0.979 3.847 128 H ARG 16 H ARG 16 2.495 -0.474 4.226 129 HA ARG 16 HA ARG 16 2.098 -2.443 6.133 130 HB2 ARG 16 HB2 ARG 16 2.055 -4.024 4.133 131 HB3 ARG 16 HB3 ARG 16 0.935 -2.670 4.097 132 HG2 ARG 16 HG2 ARG 16 2.014 -1.639 2.377 133 HG3 ARG 16 HG3 ARG 16 3.586 -2.309 2.816 134 HD2 ARG 16 HD2 ARG 16 1.423 -4.127 1.850 135 HD3 ARG 16 HD3 ARG 16 2.329 -3.161 0.687 136 HE ARG 16 HE ARG 16 4.232 -4.373 2.243 137 HH11 ARG 16 HH11 ARG 16 1.590 -5.445 0.244 138 HH12 ARG 16 HH12 ARG 16 2.349 -6.942 -0.183 139 HH21 ARG 16 HH21 ARG 16 5.241 -6.342 1.688 140 HH22 ARG 16 HH22 ARG 16 4.425 -7.452 0.641 141 H GLY 17 H GLY 17 4.922 -1.790 4.138 142 HA2 GLY 17 HA2 GLY 17 6.289 -4.195 4.980 143 HA3 GLY 17 HA3 GLY 17 6.955 -2.906 3.989 144 H ARG 18 H ARG 18 5.692 -3.195 7.314 145 HA ARG 18 HA ARG 18 8.090 -1.748 8.226 146 HB2 ARG 18 HB2 ARG 18 5.230 -1.613 9.042 147 HB3 ARG 18 HB3 ARG 18 6.446 -1.387 10.292 148 HG2 ARG 18 HG2 ARG 18 6.717 0.168 7.777 149 HG3 ARG 18 HG3 ARG 18 5.464 0.639 8.927 150 HD2 ARG 18 HD2 ARG 18 7.013 1.117 10.603 151 HD3 ARG 18 HD3 ARG 18 8.283 0.170 9.827 152 HE ARG 18 HE ARG 18 7.535 2.323 8.164 153 HH11 ARG 18 HH11 ARG 18 9.242 1.634 11.118 154 HH12 ARG 18 HH12 ARG 18 10.288 3.010 10.988 155 HH21 ARG 18 HH21 ARG 18 8.904 4.138 7.981 156 HH22 ARG 18 HH22 ARG 18 10.093 4.435 9.204 157 HN1 NH2 19 H1 NH2 19 8.453 -2.205 10.690 158 HN2 NH2 19 H2 NH2 19 8.507 -3.845 11.162 Start of MODEL 6 1 H PCA 1 H PCA 1 1.766 0.176 -0.588 2 HA PCA 1 HA PCA 1 0.627 2.109 -0.477 3 HB2 PCA 1 HB2 PCA 1 -1.853 1.559 0.665 4 HB3 PCA 1 HB3 PCA 1 -1.517 1.136 -1.023 5 HG2 PCA 1 HG2 PCA 1 -1.241 -0.653 1.452 6 HG3 PCA 1 HG3 PCA 1 -1.980 -1.053 -0.116 7 H CYS 2 H CYS 2 0.900 3.567 0.943 8 HA CYS 2 HA CYS 2 1.366 2.785 3.743 9 HB2 CYS 2 HB2 CYS 2 2.473 5.125 2.176 10 HB3 CYS 2 HB3 CYS 2 2.799 4.805 3.876 11 H ARG 3 H ARG 3 0.246 3.730 5.353 12 HA ARG 3 HA ARG 3 -1.573 5.934 4.636 13 HB2 ARG 3 HB2 ARG 3 -3.126 4.993 6.369 14 HB3 ARG 3 HB3 ARG 3 -2.916 3.983 4.945 15 HG2 ARG 3 HG2 ARG 3 -1.398 2.537 6.154 16 HG3 ARG 3 HG3 ARG 3 -1.506 3.579 7.574 17 HD2 ARG 3 HD2 ARG 3 -3.615 2.870 8.104 18 HD3 ARG 3 HD3 ARG 3 -4.029 2.504 6.429 19 HE ARG 3 HE ARG 3 -2.021 0.742 7.362 20 HH11 ARG 3 HH11 ARG 3 -5.427 1.408 7.633 21 HH12 ARG 3 HH12 ARG 3 -5.853 -0.231 7.997 22 HH21 ARG 3 HH21 ARG 3 -2.568 -1.420 7.841 23 HH22 ARG 3 HH22 ARG 3 -4.226 -1.839 8.116 24 H ARG 4 H ARG 4 -1.896 7.558 6.156 25 HA ARG 4 HA ARG 4 0.226 7.777 8.147 26 HB2 ARG 4 HB2 ARG 4 -0.539 9.592 6.388 27 HB3 ARG 4 HB3 ARG 4 -1.736 9.966 7.619 28 HG2 ARG 4 HG2 ARG 4 0.191 10.180 9.242 29 HG3 ARG 4 HG3 ARG 4 1.254 10.118 7.835 30 HD2 ARG 4 HD2 ARG 4 -1.003 12.090 8.106 31 HD3 ARG 4 HD3 ARG 4 0.637 12.424 8.660 32 HE ARG 4 HE ARG 4 0.995 11.671 6.088 33 HH11 ARG 4 HH11 ARG 4 -1.063 14.018 7.629 34 HH12 ARG 4 HH12 ARG 4 -1.075 15.092 6.268 35 HH21 ARG 4 HH21 ARG 4 0.986 13.076 4.291 36 HH22 ARG 4 HH22 ARG 4 0.090 14.555 4.370 37 H LEU 5 H LEU 5 -0.103 7.615 10.275 38 HA LEU 5 HA LEU 5 -2.886 7.446 11.224 39 HB2 LEU 5 HB2 LEU 5 -0.431 6.254 12.500 40 HB3 LEU 5 HB3 LEU 5 -2.106 6.005 12.990 41 HG LEU 5 HG LEU 5 -0.805 5.010 10.456 42 HD11 LEU 5 HD11 LEU 5 -1.593 2.801 11.593 43 HD12 LEU 5 HD12 LEU 5 -1.535 3.766 13.068 44 HD13 LEU 5 HD13 LEU 5 -0.082 3.562 12.090 45 HD21 LEU 5 HD21 LEU 5 -2.832 4.827 9.577 46 HD22 LEU 5 HD22 LEU 5 -3.540 5.567 11.013 47 HD23 LEU 5 HD23 LEU 5 -3.327 3.818 10.935 48 H CYS 6 H CYS 6 -3.474 9.285 12.168 49 HA CYS 6 HA CYS 6 -1.492 10.827 13.678 50 HB2 CYS 6 HB2 CYS 6 -4.272 11.579 12.750 51 HB3 CYS 6 HB3 CYS 6 -3.165 12.647 13.608 52 H TYR 7 H TYR 7 -1.524 10.945 15.832 53 HA TYR 7 HA TYR 7 -3.952 10.494 17.335 54 HB2 TYR 7 HB2 TYR 7 -3.175 8.199 16.989 55 HB3 TYR 7 HB3 TYR 7 -1.593 8.624 17.632 56 HD1 TYR 7 HD1 TYR 7 -1.439 7.244 19.524 57 HD2 TYR 7 HD2 TYR 7 -4.913 9.633 18.954 58 HE1 TYR 7 HE1 TYR 7 -2.202 6.666 21.790 59 HE2 TYR 7 HE2 TYR 7 -5.685 9.062 21.219 60 HH TYR 7 HH TYR 7 -4.300 8.263 23.488 61 H LYS 8 H LYS 8 -3.959 11.689 19.136 62 HA LYS 8 HA LYS 8 -3.279 13.064 20.816 63 HB2 LYS 8 HB2 LYS 8 -0.521 11.883 20.503 64 HB3 LYS 8 HB3 LYS 8 -1.227 12.612 21.941 65 HG2 LYS 8 HG2 LYS 8 -2.977 10.606 21.509 66 HG3 LYS 8 HG3 LYS 8 -1.497 9.888 20.870 67 HD2 LYS 8 HD2 LYS 8 -1.486 9.281 23.125 68 HD3 LYS 8 HD3 LYS 8 -0.409 10.678 23.060 69 HE2 LYS 8 HE2 LYS 8 -2.446 12.076 23.663 70 HE3 LYS 8 HE3 LYS 8 -3.250 10.553 24.039 71 HZ1 LYS 8 HZ1 LYS 8 -2.389 10.921 26.063 72 HZ2 LYS 8 HZ2 LYS 8 -1.181 11.960 25.498 73 HZ3 LYS 8 HZ3 LYS 8 -0.970 10.285 25.399 74 H GLN 9 H GLN 9 -3.531 14.429 18.643 75 HA GLN 9 HA GLN 9 -2.848 16.203 17.384 76 HB2 GLN 9 HB2 GLN 9 -0.970 16.827 19.653 77 HB3 GLN 9 HB3 GLN 9 -1.787 17.952 18.576 78 HG2 GLN 9 HG2 GLN 9 -3.956 17.067 19.595 79 HG3 GLN 9 HG3 GLN 9 -2.929 16.372 20.849 80 HE21 GLN 9 HE21 GLN 9 -4.978 18.515 20.916 81 HE22 GLN 9 HE22 GLN 9 -4.184 19.877 21.623 82 H ARG 10 H ARG 10 -1.425 13.747 16.933 83 HA ARG 10 HA ARG 10 1.055 14.872 15.837 84 HB2 ARG 10 HB2 ARG 10 0.844 12.180 17.198 85 HB3 ARG 10 HB3 ARG 10 2.278 12.830 16.416 86 HG2 ARG 10 HG2 ARG 10 1.483 14.765 18.276 87 HG3 ARG 10 HG3 ARG 10 1.333 13.209 19.095 88 HD2 ARG 10 HD2 ARG 10 3.679 12.742 18.100 89 HD3 ARG 10 HD3 ARG 10 3.756 14.491 17.892 90 HE ARG 10 HE ARG 10 3.003 14.122 20.498 91 HH11 ARG 10 HH11 ARG 10 5.680 13.109 18.516 92 HH12 ARG 10 HH12 ARG 10 6.805 13.059 19.833 93 HH21 ARG 10 HH21 ARG 10 4.474 14.058 22.239 94 HH22 ARG 10 HH22 ARG 10 6.117 13.598 21.951 95 H CYS 11 H CYS 11 1.942 13.603 14.043 96 HA CYS 11 HA CYS 11 0.082 11.761 12.754 97 HB2 CYS 11 HB2 CYS 11 0.941 14.413 11.617 98 HB3 CYS 11 HB3 CYS 11 0.459 13.082 10.572 99 H VAL 12 H VAL 12 1.119 10.127 11.800 100 HA VAL 12 HA VAL 12 3.893 10.498 10.928 101 HB VAL 12 HB VAL 12 4.348 8.152 11.887 102 HG11 VAL 12 HG11 VAL 12 5.396 10.209 12.706 103 HG12 VAL 12 HG12 VAL 12 4.019 10.483 13.774 104 HG13 VAL 12 HG13 VAL 12 5.063 9.083 14.021 105 HG21 VAL 12 HG21 VAL 12 3.068 7.525 13.842 106 HG22 VAL 12 HG22 VAL 12 2.043 8.949 13.665 107 HG23 VAL 12 HG23 VAL 12 1.993 7.670 12.452 108 H THR 13 H THR 13 4.601 9.013 9.340 109 HA THR 13 HA THR 13 2.413 7.914 7.755 110 HB THR 13 HB THR 13 5.344 8.242 7.085 111 HG1 THR 13 HG1 THR 13 4.758 10.180 6.491 112 HG21 THR 13 HG21 THR 13 4.565 7.807 4.746 113 HG22 THR 13 HG22 THR 13 3.011 7.310 5.414 114 HG23 THR 13 HG23 THR 13 4.473 6.407 5.813 115 H TYR 14 H TYR 14 2.028 5.798 7.485 116 HA TYR 14 HA TYR 14 3.998 3.892 8.568 117 HB2 TYR 14 HB2 TYR 14 1.076 4.136 9.027 118 HB3 TYR 14 HB3 TYR 14 1.710 2.504 8.838 119 HD1 TYR 14 HD1 TYR 14 2.548 5.654 10.677 120 HD2 TYR 14 HD2 TYR 14 2.360 1.405 10.756 121 HE1 TYR 14 HE1 TYR 14 3.273 5.672 13.027 122 HE2 TYR 14 HE2 TYR 14 3.083 1.410 13.106 123 HH TYR 14 HH TYR 14 4.041 2.709 14.735 124 H CYS 15 H CYS 15 4.199 1.893 7.514 125 HA CYS 15 HA CYS 15 2.820 1.620 4.938 126 HB2 CYS 15 HB2 CYS 15 5.807 1.341 5.336 127 HB3 CYS 15 HB3 CYS 15 4.939 0.986 3.846 128 H ARG 16 H ARG 16 2.459 -0.475 4.264 129 HA ARG 16 HA ARG 16 2.106 -2.447 6.169 130 HB2 ARG 16 HB2 ARG 16 2.047 -4.030 4.166 131 HB3 ARG 16 HB3 ARG 16 0.913 -2.685 4.153 132 HG2 ARG 16 HG2 ARG 16 1.955 -1.638 2.421 133 HG3 ARG 16 HG3 ARG 16 3.539 -2.299 2.829 134 HD2 ARG 16 HD2 ARG 16 1.246 -3.822 1.598 135 HD3 ARG 16 HD3 ARG 16 2.683 -3.254 0.750 136 HE ARG 16 HE ARG 16 3.704 -4.782 2.731 137 HH11 ARG 16 HH11 ARG 16 1.264 -5.331 0.310 138 HH12 ARG 16 HH12 ARG 16 1.575 -7.030 0.195 139 HH21 ARG 16 HH21 ARG 16 4.123 -7.020 2.589 140 HH22 ARG 16 HH22 ARG 16 3.200 -7.990 1.492 141 H GLY 17 H GLY 17 4.901 -1.789 4.136 142 HA2 GLY 17 HA2 GLY 17 6.310 -4.048 5.405 143 HA3 GLY 17 HA3 GLY 17 6.756 -3.321 3.868 144 H ARG 18 H ARG 18 6.006 -1.812 6.996 145 HA ARG 18 HA ARG 18 8.331 -0.126 6.773 146 HB2 ARG 18 HB2 ARG 18 6.076 0.564 7.730 147 HB3 ARG 18 HB3 ARG 18 6.503 -0.371 9.157 148 HG2 ARG 18 HG2 ARG 18 8.684 1.113 9.041 149 HG3 ARG 18 HG3 ARG 18 7.600 2.203 8.174 150 HD2 ARG 18 HD2 ARG 18 6.287 2.579 10.007 151 HD3 ARG 18 HD3 ARG 18 6.637 1.003 10.716 152 HE ARG 18 HE ARG 18 8.983 2.539 10.724 153 HH11 ARG 18 HH11 ARG 18 5.853 2.436 12.243 154 HH12 ARG 18 HH12 ARG 18 6.393 3.193 13.705 155 HH21 ARG 18 HH21 ARG 18 9.706 3.536 12.644 156 HH22 ARG 18 HH22 ARG 18 8.585 3.818 13.932 157 HN1 NH2 19 H1 NH2 19 9.498 -2.426 6.748 158 HN2 NH2 19 H2 NH2 19 10.211 -2.901 8.224 Start of MODEL 7 1 H PCA 1 H PCA 1 1.721 0.088 -0.547 2 HA PCA 1 HA PCA 1 0.672 2.072 -0.473 3 HB2 PCA 1 HB2 PCA 1 -1.846 1.651 0.641 4 HB3 PCA 1 HB3 PCA 1 -1.507 1.196 -1.038 5 HG2 PCA 1 HG2 PCA 1 -1.349 -0.577 1.458 6 HG3 PCA 1 HG3 PCA 1 -2.085 -0.960 -0.114 7 H CYS 2 H CYS 2 0.906 3.556 0.950 8 HA CYS 2 HA CYS 2 1.362 2.776 3.751 9 HB2 CYS 2 HB2 CYS 2 2.482 5.107 2.179 10 HB3 CYS 2 HB3 CYS 2 2.798 4.795 3.883 11 H ARG 3 H ARG 3 0.244 3.728 5.357 12 HA ARG 3 HA ARG 3 -1.567 5.938 4.633 13 HB2 ARG 3 HB2 ARG 3 -3.157 5.014 6.310 14 HB3 ARG 3 HB3 ARG 3 -2.884 3.944 4.941 15 HG2 ARG 3 HG2 ARG 3 -1.503 2.507 6.232 16 HG3 ARG 3 HG3 ARG 3 -1.451 3.658 7.568 17 HD2 ARG 3 HD2 ARG 3 -3.866 3.363 7.896 18 HD3 ARG 3 HD3 ARG 3 -3.893 2.189 6.579 19 HE ARG 3 HE ARG 3 -2.006 1.306 8.407 20 HH11 ARG 3 HH11 ARG 3 -5.433 1.913 8.326 21 HH12 ARG 3 HH12 ARG 3 -5.808 0.703 9.507 22 HH21 ARG 3 HH21 ARG 3 -2.485 -0.290 9.963 23 HH22 ARG 3 HH22 ARG 3 -4.130 -0.550 10.438 24 H ARG 4 H ARG 4 -1.886 7.564 6.149 25 HA ARG 4 HA ARG 4 0.231 7.778 8.145 26 HB2 ARG 4 HB2 ARG 4 -0.539 9.594 6.385 27 HB3 ARG 4 HB3 ARG 4 -1.728 9.971 7.625 28 HG2 ARG 4 HG2 ARG 4 0.200 10.188 9.237 29 HG3 ARG 4 HG3 ARG 4 1.265 10.107 7.831 30 HD2 ARG 4 HD2 ARG 4 -0.978 12.098 8.084 31 HD3 ARG 4 HD3 ARG 4 0.662 12.424 8.641 32 HE ARG 4 HE ARG 4 1.057 11.671 6.090 33 HH11 ARG 4 HH11 ARG 4 -1.110 13.969 7.553 34 HH12 ARG 4 HH12 ARG 4 -1.139 15.016 6.173 35 HH21 ARG 4 HH21 ARG 4 1.027 13.041 4.267 36 HH22 ARG 4 HH22 ARG 4 0.076 14.487 4.304 37 H LEU 5 H LEU 5 -0.100 7.617 10.272 38 HA LEU 5 HA LEU 5 -2.884 7.447 11.220 39 HB2 LEU 5 HB2 LEU 5 -0.426 6.252 12.489 40 HB3 LEU 5 HB3 LEU 5 -2.098 6.010 12.990 41 HG LEU 5 HG LEU 5 -0.815 5.002 10.453 42 HD11 LEU 5 HD11 LEU 5 -1.416 3.827 13.101 43 HD12 LEU 5 HD12 LEU 5 -0.114 3.471 11.967 44 HD13 LEU 5 HD13 LEU 5 -1.731 2.825 11.684 45 HD21 LEU 5 HD21 LEU 5 -2.853 4.884 9.583 46 HD22 LEU 5 HD22 LEU 5 -3.559 5.551 11.055 47 HD23 LEU 5 HD23 LEU 5 -3.324 3.809 10.900 48 H CYS 6 H CYS 6 -3.473 9.284 12.166 49 HA CYS 6 HA CYS 6 -1.491 10.828 13.676 50 HB2 CYS 6 HB2 CYS 6 -4.273 11.576 12.753 51 HB3 CYS 6 HB3 CYS 6 -3.167 12.645 13.608 52 H TYR 7 H TYR 7 -1.521 10.943 15.830 53 HA TYR 7 HA TYR 7 -3.947 10.490 17.334 54 HB2 TYR 7 HB2 TYR 7 -3.170 8.195 16.986 55 HB3 TYR 7 HB3 TYR 7 -1.586 8.619 17.626 56 HD1 TYR 7 HD1 TYR 7 -1.427 7.241 19.518 57 HD2 TYR 7 HD2 TYR 7 -4.906 9.624 18.956 58 HE1 TYR 7 HE1 TYR 7 -2.183 6.659 21.785 59 HE2 TYR 7 HE2 TYR 7 -5.671 9.051 21.222 60 HH TYR 7 HH TYR 7 -5.317 7.217 22.875 61 H LYS 8 H LYS 8 -3.953 11.680 19.139 62 HA LYS 8 HA LYS 8 -3.272 13.053 20.820 63 HB2 LYS 8 HB2 LYS 8 -0.512 11.877 20.501 64 HB3 LYS 8 HB3 LYS 8 -1.217 12.601 21.940 65 HG2 LYS 8 HG2 LYS 8 -2.965 10.592 21.500 66 HG3 LYS 8 HG3 LYS 8 -1.478 9.878 20.869 67 HD2 LYS 8 HD2 LYS 8 -1.451 11.252 23.523 68 HD3 LYS 8 HD3 LYS 8 -2.095 9.612 23.395 69 HE2 LYS 8 HE2 LYS 8 0.090 9.122 23.822 70 HE3 LYS 8 HE3 LYS 8 0.161 9.227 22.064 71 HZ1 LYS 8 HZ1 LYS 8 0.666 11.615 23.715 72 HZ2 LYS 8 HZ2 LYS 8 1.191 11.276 22.144 73 HZ3 LYS 8 HZ3 LYS 8 1.897 10.483 23.461 74 H GLN 9 H GLN 9 -3.528 14.421 18.651 75 HA GLN 9 HA GLN 9 -2.849 16.197 17.391 76 HB2 GLN 9 HB2 GLN 9 -0.968 16.822 19.657 77 HB3 GLN 9 HB3 GLN 9 -1.792 17.947 18.585 78 HG2 GLN 9 HG2 GLN 9 -3.952 17.175 19.597 79 HG3 GLN 9 HG3 GLN 9 -2.994 16.293 20.785 80 HE21 GLN 9 HE21 GLN 9 -1.222 17.729 21.795 81 HE22 GLN 9 HE22 GLN 9 -1.751 19.283 22.334 82 H ARG 10 H ARG 10 -1.424 13.745 16.934 83 HA ARG 10 HA ARG 10 1.052 14.875 15.836 84 HB2 ARG 10 HB2 ARG 10 0.849 12.184 17.199 85 HB3 ARG 10 HB3 ARG 10 2.281 12.837 16.413 86 HG2 ARG 10 HG2 ARG 10 1.451 14.760 18.289 87 HG3 ARG 10 HG3 ARG 10 1.374 13.192 19.095 88 HD2 ARG 10 HD2 ARG 10 3.721 12.842 18.003 89 HD3 ARG 10 HD3 ARG 10 3.720 14.602 17.900 90 HE ARG 10 HE ARG 10 3.028 14.003 20.496 91 HH11 ARG 10 HH11 ARG 10 5.733 13.387 18.393 92 HH12 ARG 10 HH12 ARG 10 6.892 13.345 19.681 93 HH21 ARG 10 HH21 ARG 10 4.544 13.950 22.200 94 HH22 ARG 10 HH22 ARG 10 6.213 13.665 21.845 95 H CYS 11 H CYS 11 1.938 13.608 14.040 96 HA CYS 11 HA CYS 11 0.080 11.761 12.755 97 HB2 CYS 11 HB2 CYS 11 0.926 14.417 11.622 98 HB3 CYS 11 HB3 CYS 11 0.462 13.084 10.571 99 H VAL 12 H VAL 12 1.118 10.126 11.802 100 HA VAL 12 HA VAL 12 3.891 10.501 10.926 101 HB VAL 12 HB VAL 12 4.350 8.158 11.887 102 HG11 VAL 12 HG11 VAL 12 5.064 9.093 14.021 103 HG12 VAL 12 HG12 VAL 12 5.397 10.216 12.702 104 HG13 VAL 12 HG13 VAL 12 4.020 10.492 13.769 105 HG21 VAL 12 HG21 VAL 12 3.075 7.539 13.852 106 HG22 VAL 12 HG22 VAL 12 2.040 8.954 13.658 107 HG23 VAL 12 HG23 VAL 12 2.004 7.663 12.457 108 H THR 13 H THR 13 4.599 9.014 9.338 109 HA THR 13 HA THR 13 2.412 7.915 7.755 110 HB THR 13 HB THR 13 5.344 8.236 7.088 111 HG1 THR 13 HG1 THR 13 4.372 10.232 7.105 112 HG21 THR 13 HG21 THR 13 4.452 6.393 5.825 113 HG22 THR 13 HG22 THR 13 4.583 7.786 4.754 114 HG23 THR 13 HG23 THR 13 3.013 7.319 5.405 115 H TYR 14 H TYR 14 2.023 5.799 7.489 116 HA TYR 14 HA TYR 14 3.986 3.891 8.579 117 HB2 TYR 14 HB2 TYR 14 1.064 4.141 9.031 118 HB3 TYR 14 HB3 TYR 14 1.696 2.508 8.847 119 HD1 TYR 14 HD1 TYR 14 2.577 5.658 10.668 120 HD2 TYR 14 HD2 TYR 14 2.303 1.413 10.779 121 HE1 TYR 14 HE1 TYR 14 3.295 5.679 13.020 122 HE2 TYR 14 HE2 TYR 14 3.019 1.422 13.131 123 HH TYR 14 HH TYR 14 2.967 4.050 15.060 124 H CYS 15 H CYS 15 4.146 1.863 7.546 125 HA CYS 15 HA CYS 15 2.789 1.602 4.960 126 HB2 CYS 15 HB2 CYS 15 5.772 1.297 5.370 127 HB3 CYS 15 HB3 CYS 15 4.905 0.948 3.878 128 H ARG 16 H ARG 16 2.373 -0.484 4.318 129 HA ARG 16 HA ARG 16 2.023 -2.447 6.229 130 HB2 ARG 16 HB2 ARG 16 1.912 -4.034 4.234 131 HB3 ARG 16 HB3 ARG 16 0.803 -2.668 4.225 132 HG2 ARG 16 HG2 ARG 16 1.849 -1.648 2.478 133 HG3 ARG 16 HG3 ARG 16 3.423 -2.342 2.872 134 HD2 ARG 16 HD2 ARG 16 1.089 -3.864 1.718 135 HD3 ARG 16 HD3 ARG 16 2.464 -3.262 0.793 136 HE ARG 16 HE ARG 16 3.519 -4.813 2.817 137 HH11 ARG 16 HH11 ARG 16 1.361 -5.265 0.123 138 HH12 ARG 16 HH12 ARG 16 1.796 -6.924 -0.116 139 HH21 ARG 16 HH21 ARG 16 4.101 -6.997 2.513 140 HH22 ARG 16 HH22 ARG 16 3.354 -7.909 1.244 141 H GLY 17 H GLY 17 4.800 -1.829 4.160 142 HA2 GLY 17 HA2 GLY 17 6.166 -4.249 4.924 143 HA3 GLY 17 HA3 GLY 17 6.833 -2.926 3.980 144 H ARG 18 H ARG 18 5.605 -3.367 7.302 145 HA ARG 18 HA ARG 18 8.168 -2.388 8.318 146 HB2 ARG 18 HB2 ARG 18 5.471 -1.176 8.878 147 HB3 ARG 18 HB3 ARG 18 6.810 -1.000 10.004 148 HG2 ARG 18 HG2 ARG 18 8.140 -0.036 8.096 149 HG3 ARG 18 HG3 ARG 18 6.632 0.002 7.178 150 HD2 ARG 18 HD2 ARG 18 5.624 1.415 8.908 151 HD3 ARG 18 HD3 ARG 18 7.136 1.380 9.813 152 HE ARG 18 HE ARG 18 7.557 2.326 7.173 153 HH11 ARG 18 HH11 ARG 18 6.294 3.272 10.276 154 HH12 ARG 18 HH12 ARG 18 6.611 4.958 10.037 155 HH21 ARG 18 HH21 ARG 18 7.979 4.544 6.846 156 HH22 ARG 18 HH22 ARG 18 7.569 5.681 8.085 157 HN1 NH2 19 H1 NH2 19 8.766 -3.229 10.281 158 HN2 NH2 19 H2 NH2 19 7.902 -4.414 11.156 Start of MODEL 8 1 H PCA 1 H PCA 1 1.795 0.194 -0.594 2 HA PCA 1 HA PCA 1 0.619 2.104 -0.471 3 HB2 PCA 1 HB2 PCA 1 -1.843 1.504 0.686 4 HB3 PCA 1 HB3 PCA 1 -1.510 1.094 -1.005 5 HG2 PCA 1 HG2 PCA 1 -1.183 -0.698 1.461 6 HG3 PCA 1 HG3 PCA 1 -1.925 -1.107 -0.103 7 H CYS 2 H CYS 2 0.893 3.559 0.952 8 HA CYS 2 HA CYS 2 1.366 2.779 3.751 9 HB2 CYS 2 HB2 CYS 2 2.473 5.118 2.184 10 HB3 CYS 2 HB3 CYS 2 2.801 4.793 3.883 11 H ARG 3 H ARG 3 0.247 3.727 5.359 12 HA ARG 3 HA ARG 3 -1.570 5.932 4.637 13 HB2 ARG 3 HB2 ARG 3 -3.189 5.016 6.245 14 HB3 ARG 3 HB3 ARG 3 -2.831 3.871 4.960 15 HG2 ARG 3 HG2 ARG 3 -1.769 2.417 6.358 16 HG3 ARG 3 HG3 ARG 3 -1.258 3.689 7.470 17 HD2 ARG 3 HD2 ARG 3 -2.888 2.794 8.760 18 HD3 ARG 3 HD3 ARG 3 -3.905 3.868 7.800 19 HE ARG 3 HE ARG 3 -3.572 1.244 6.665 20 HH11 ARG 3 HH11 ARG 3 -5.427 3.214 8.855 21 HH12 ARG 3 HH12 ARG 3 -6.840 2.215 8.764 22 HH21 ARG 3 HH21 ARG 3 -5.425 -0.080 6.538 23 HH22 ARG 3 HH22 ARG 3 -6.837 0.340 7.446 24 H ARG 4 H ARG 4 -1.892 7.558 6.155 25 HA ARG 4 HA ARG 4 0.228 7.777 8.149 26 HB2 ARG 4 HB2 ARG 4 -0.543 9.590 6.386 27 HB3 ARG 4 HB3 ARG 4 -1.732 9.968 7.625 28 HG2 ARG 4 HG2 ARG 4 0.198 10.185 9.237 29 HG3 ARG 4 HG3 ARG 4 1.259 10.109 7.830 30 HD2 ARG 4 HD2 ARG 4 -0.988 12.092 8.086 31 HD3 ARG 4 HD3 ARG 4 0.651 12.424 8.646 32 HE ARG 4 HE ARG 4 1.023 11.658 6.081 33 HH11 ARG 4 HH11 ARG 4 -1.050 14.012 7.594 34 HH12 ARG 4 HH12 ARG 4 -1.056 15.077 6.227 35 HH21 ARG 4 HH21 ARG 4 1.022 13.053 4.276 36 HH22 ARG 4 HH22 ARG 4 0.122 14.530 4.340 37 H LEU 5 H LEU 5 -0.103 7.613 10.276 38 HA LEU 5 HA LEU 5 -2.886 7.446 11.224 39 HB2 LEU 5 HB2 LEU 5 -0.433 6.255 12.504 40 HB3 LEU 5 HB3 LEU 5 -2.109 6.005 12.988 41 HG LEU 5 HG LEU 5 -0.775 4.994 10.479 42 HD11 LEU 5 HD11 LEU 5 -1.492 2.789 11.511 43 HD12 LEU 5 HD12 LEU 5 -1.757 3.691 13.002 44 HD13 LEU 5 HD13 LEU 5 -0.146 3.626 12.285 45 HD21 LEU 5 HD21 LEU 5 -2.784 4.926 9.540 46 HD22 LEU 5 HD22 LEU 5 -3.537 5.564 11.001 47 HD23 LEU 5 HD23 LEU 5 -3.304 3.825 10.816 48 H CYS 6 H CYS 6 -3.475 9.284 12.168 49 HA CYS 6 HA CYS 6 -1.493 10.827 13.678 50 HB2 CYS 6 HB2 CYS 6 -4.274 11.577 12.750 51 HB3 CYS 6 HB3 CYS 6 -3.168 12.645 13.608 52 H TYR 7 H TYR 7 -1.524 10.946 15.831 53 HA TYR 7 HA TYR 7 -3.951 10.494 17.335 54 HB2 TYR 7 HB2 TYR 7 -3.177 8.199 16.992 55 HB3 TYR 7 HB3 TYR 7 -1.591 8.624 17.626 56 HD1 TYR 7 HD1 TYR 7 -1.430 7.244 19.519 57 HD2 TYR 7 HD2 TYR 7 -4.905 9.637 18.964 58 HE1 TYR 7 HE1 TYR 7 -2.183 6.667 21.789 59 HE2 TYR 7 HE2 TYR 7 -5.666 9.068 21.233 60 HH TYR 7 HH TYR 7 -5.035 6.799 22.870 61 H LYS 8 H LYS 8 -3.959 11.690 19.135 62 HA LYS 8 HA LYS 8 -3.278 13.065 20.815 63 HB2 LYS 8 HB2 LYS 8 -0.520 11.886 20.502 64 HB3 LYS 8 HB3 LYS 8 -1.226 12.613 21.940 65 HG2 LYS 8 HG2 LYS 8 -2.974 10.606 21.503 66 HG3 LYS 8 HG3 LYS 8 -1.490 9.889 20.870 67 HD2 LYS 8 HD2 LYS 8 -1.399 9.279 23.097 68 HD3 LYS 8 HD3 LYS 8 -0.447 10.765 23.093 69 HE2 LYS 8 HE2 LYS 8 -2.197 12.016 24.033 70 HE3 LYS 8 HE3 LYS 8 -3.395 10.777 23.664 71 HZ1 LYS 8 HZ1 LYS 8 -1.624 9.483 25.258 72 HZ2 LYS 8 HZ2 LYS 8 -3.100 10.139 25.763 73 HZ3 LYS 8 HZ3 LYS 8 -1.672 11.029 25.945 74 H GLN 9 H GLN 9 -3.531 14.430 18.644 75 HA GLN 9 HA GLN 9 -2.848 16.203 17.382 76 HB2 GLN 9 HB2 GLN 9 -0.969 16.831 19.649 77 HB3 GLN 9 HB3 GLN 9 -1.790 17.953 18.575 78 HG2 GLN 9 HG2 GLN 9 -3.948 16.938 19.624 79 HG3 GLN 9 HG3 GLN 9 -2.853 16.453 20.918 80 HE21 GLN 9 HE21 GLN 9 -2.066 17.964 22.303 81 HE22 GLN 9 HE22 GLN 9 -2.553 19.622 22.294 82 H ARG 10 H ARG 10 -1.426 13.749 16.930 83 HA ARG 10 HA ARG 10 1.054 14.874 15.834 84 HB2 ARG 10 HB2 ARG 10 0.844 12.184 17.199 85 HB3 ARG 10 HB3 ARG 10 2.278 12.834 16.414 86 HG2 ARG 10 HG2 ARG 10 1.423 14.750 18.301 87 HG3 ARG 10 HG3 ARG 10 1.395 13.175 19.096 88 HD2 ARG 10 HD2 ARG 10 3.736 12.893 17.972 89 HD3 ARG 10 HD3 ARG 10 3.690 14.653 17.885 90 HE ARG 10 HE ARG 10 3.051 14.052 20.480 91 HH11 ARG 10 HH11 ARG 10 5.723 13.380 18.353 92 HH12 ARG 10 HH12 ARG 10 6.894 13.320 19.628 93 HH21 ARG 10 HH21 ARG 10 4.582 13.976 22.169 94 HH22 ARG 10 HH22 ARG 10 6.244 13.659 21.799 95 H CYS 11 H CYS 11 1.941 13.605 14.041 96 HA CYS 11 HA CYS 11 0.082 11.760 12.754 97 HB2 CYS 11 HB2 CYS 11 0.936 14.413 11.619 98 HB3 CYS 11 HB3 CYS 11 0.464 13.080 10.569 99 H VAL 12 H VAL 12 1.119 10.125 11.801 100 HA VAL 12 HA VAL 12 3.894 10.495 10.931 101 HB VAL 12 HB VAL 12 4.347 8.149 11.890 102 HG11 VAL 12 HG11 VAL 12 5.405 10.190 12.713 103 HG12 VAL 12 HG12 VAL 12 4.019 10.491 13.763 104 HG13 VAL 12 HG13 VAL 12 5.045 9.082 14.036 105 HG21 VAL 12 HG21 VAL 12 3.066 7.553 13.871 106 HG22 VAL 12 HG22 VAL 12 2.015 8.949 13.630 107 HG23 VAL 12 HG23 VAL 12 2.017 7.633 12.455 108 H THR 13 H THR 13 4.602 9.010 9.342 109 HA THR 13 HA THR 13 2.416 7.916 7.754 110 HB THR 13 HB THR 13 5.349 8.240 7.090 111 HG1 THR 13 HG1 THR 13 4.202 10.217 7.209 112 HG21 THR 13 HG21 THR 13 4.580 6.444 5.766 113 HG22 THR 13 HG22 THR 13 4.470 7.864 4.725 114 HG23 THR 13 HG23 THR 13 3.019 7.213 5.487 115 H TYR 14 H TYR 14 2.028 5.800 7.484 116 HA TYR 14 HA TYR 14 3.997 3.890 8.561 117 HB2 TYR 14 HB2 TYR 14 1.081 4.145 9.041 118 HB3 TYR 14 HB3 TYR 14 1.704 2.511 8.846 119 HD1 TYR 14 HD1 TYR 14 2.407 5.654 10.735 120 HD2 TYR 14 HD2 TYR 14 2.533 1.402 10.701 121 HE1 TYR 14 HE1 TYR 14 3.149 5.663 13.080 122 HE2 TYR 14 HE2 TYR 14 3.274 1.398 13.046 123 HH TYR 14 HH TYR 14 3.612 2.642 14.871 124 H CYS 15 H CYS 15 4.116 1.845 7.538 125 HA CYS 15 HA CYS 15 2.757 1.607 4.950 126 HB2 CYS 15 HB2 CYS 15 5.734 1.258 5.365 127 HB3 CYS 15 HB3 CYS 15 4.865 0.913 3.872 128 H ARG 16 H ARG 16 2.427 -0.501 4.233 129 HA ARG 16 HA ARG 16 1.935 -2.453 6.121 130 HB2 ARG 16 HB2 ARG 16 1.998 -4.053 4.127 131 HB3 ARG 16 HB3 ARG 16 0.875 -2.704 4.037 132 HG2 ARG 16 HG2 ARG 16 2.014 -1.683 2.357 133 HG3 ARG 16 HG3 ARG 16 3.575 -2.314 2.883 134 HD2 ARG 16 HD2 ARG 16 2.700 -3.252 0.718 135 HD3 ARG 16 HD3 ARG 16 3.131 -4.444 1.944 136 HE ARG 16 HE ARG 16 0.388 -3.788 2.134 137 HH11 ARG 16 HH11 ARG 16 2.648 -5.551 0.158 138 HH12 ARG 16 HH12 ARG 16 1.468 -6.686 -0.407 139 HH21 ARG 16 HH21 ARG 16 -1.175 -5.278 1.397 140 HH22 ARG 16 HH22 ARG 16 -0.706 -6.530 0.298 141 H GLY 17 H GLY 17 4.867 -1.848 4.270 142 HA2 GLY 17 HA2 GLY 17 6.265 -4.197 4.724 143 HA3 GLY 17 HA3 GLY 17 7.011 -2.616 4.553 144 H ARG 18 H ARG 18 5.714 -1.499 6.903 145 HA ARG 18 HA ARG 18 7.655 -2.098 8.828 146 HB2 ARG 18 HB2 ARG 18 6.408 0.015 8.791 147 HB3 ARG 18 HB3 ARG 18 4.932 -0.841 9.215 148 HG2 ARG 18 HG2 ARG 18 5.468 -0.213 11.299 149 HG3 ARG 18 HG3 ARG 18 6.541 -1.612 11.239 150 HD2 ARG 18 HD2 ARG 18 8.218 0.112 10.196 151 HD3 ARG 18 HD3 ARG 18 7.183 1.291 10.999 152 HE ARG 18 HE ARG 18 8.145 0.687 12.970 153 HH11 ARG 18 HH11 ARG 18 8.550 -1.923 10.703 154 HH12 ARG 18 HH12 ARG 18 9.517 -2.880 11.777 155 HH21 ARG 18 HH21 ARG 18 9.417 -0.562 14.393 156 HH22 ARG 18 HH22 ARG 18 10.008 -2.105 13.876 157 HN1 NH2 19 H1 NH2 19 4.271 -3.150 8.571 158 HN2 NH2 19 H2 NH2 19 4.348 -4.451 9.673 Start of MODEL 9 1 H PCA 1 H PCA 1 1.686 0.003 -0.493 2 HA PCA 1 HA PCA 1 0.693 2.018 -0.451 3 HB2 PCA 1 HB2 PCA 1 -1.844 1.681 0.650 4 HB3 PCA 1 HB3 PCA 1 -1.507 1.195 -1.019 5 HG2 PCA 1 HG2 PCA 1 -1.414 -0.550 1.500 6 HG3 PCA 1 HG3 PCA 1 -2.151 -0.932 -0.073 7 H CYS 2 H CYS 2 0.907 3.524 0.963 8 HA CYS 2 HA CYS 2 1.362 2.764 3.770 9 HB2 CYS 2 HB2 CYS 2 2.484 5.088 2.188 10 HB3 CYS 2 HB3 CYS 2 2.809 4.771 3.890 11 H ARG 3 H ARG 3 0.240 3.724 5.367 12 HA ARG 3 HA ARG 3 -1.557 5.941 4.630 13 HB2 ARG 3 HB2 ARG 3 -3.096 4.997 6.417 14 HB3 ARG 3 HB3 ARG 3 -2.967 4.066 4.930 15 HG2 ARG 3 HG2 ARG 3 -1.866 2.341 5.940 16 HG3 ARG 3 HG3 ARG 3 -1.162 3.374 7.186 17 HD2 ARG 3 HD2 ARG 3 -3.433 3.611 8.178 18 HD3 ARG 3 HD3 ARG 3 -4.020 2.435 7.003 19 HE ARG 3 HE ARG 3 -2.468 1.902 9.368 20 HH11 ARG 3 HH11 ARG 3 -3.423 0.741 6.228 21 HH12 ARG 3 HH12 ARG 3 -3.127 -0.923 6.609 22 HH21 ARG 3 HH21 ARG 3 -2.074 -0.286 9.882 23 HH22 ARG 3 HH22 ARG 3 -2.361 -1.506 8.689 24 H ARG 4 H ARG 4 -1.874 7.572 6.142 25 HA ARG 4 HA ARG 4 0.238 7.782 8.143 26 HB2 ARG 4 HB2 ARG 4 -0.536 9.600 6.384 27 HB3 ARG 4 HB3 ARG 4 -1.723 9.975 7.626 28 HG2 ARG 4 HG2 ARG 4 0.206 10.192 9.235 29 HG3 ARG 4 HG3 ARG 4 1.271 10.108 7.830 30 HD2 ARG 4 HD2 ARG 4 -0.973 12.098 8.054 31 HD3 ARG 4 HD3 ARG 4 0.651 12.427 8.655 32 HE ARG 4 HE ARG 4 1.091 11.666 6.102 33 HH11 ARG 4 HH11 ARG 4 -1.033 14.011 7.557 34 HH12 ARG 4 HH12 ARG 4 -1.008 15.074 6.189 35 HH21 ARG 4 HH21 ARG 4 1.131 13.059 4.296 36 HH22 ARG 4 HH22 ARG 4 0.222 14.532 4.335 37 H LEU 5 H LEU 5 -0.094 7.621 10.271 38 HA LEU 5 HA LEU 5 -2.877 7.446 11.217 39 HB2 LEU 5 HB2 LEU 5 -0.414 6.248 12.472 40 HB3 LEU 5 HB3 LEU 5 -2.081 6.016 12.995 41 HG LEU 5 HG LEU 5 -0.832 4.992 10.448 42 HD11 LEU 5 HD11 LEU 5 -1.421 3.830 13.105 43 HD12 LEU 5 HD12 LEU 5 -0.131 3.458 11.962 44 HD13 LEU 5 HD13 LEU 5 -1.756 2.827 11.694 45 HD21 LEU 5 HD21 LEU 5 -3.320 3.797 10.862 46 HD22 LEU 5 HD22 LEU 5 -2.885 4.952 9.602 47 HD23 LEU 5 HD23 LEU 5 -3.582 5.522 11.118 48 H CYS 6 H CYS 6 -3.469 9.282 12.163 49 HA CYS 6 HA CYS 6 -1.490 10.827 13.675 50 HB2 CYS 6 HB2 CYS 6 -4.272 11.573 12.749 51 HB3 CYS 6 HB3 CYS 6 -3.168 12.641 13.608 52 H TYR 7 H TYR 7 -1.521 10.940 15.829 53 HA TYR 7 HA TYR 7 -3.947 10.483 17.332 54 HB2 TYR 7 HB2 TYR 7 -3.166 8.190 16.981 55 HB3 TYR 7 HB3 TYR 7 -1.585 8.615 17.626 56 HD1 TYR 7 HD1 TYR 7 -1.434 7.229 19.515 57 HD2 TYR 7 HD2 TYR 7 -4.907 9.619 18.950 58 HE1 TYR 7 HE1 TYR 7 -2.196 6.644 21.778 59 HE2 TYR 7 HE2 TYR 7 -5.679 9.042 21.213 60 HH TYR 7 HH TYR 7 -5.294 7.840 23.039 61 H LYS 8 H LYS 8 -3.954 11.673 19.137 62 HA LYS 8 HA LYS 8 -3.275 13.045 20.820 63 HB2 LYS 8 HB2 LYS 8 -0.516 11.869 20.502 64 HB3 LYS 8 HB3 LYS 8 -1.220 12.594 21.941 65 HG2 LYS 8 HG2 LYS 8 -2.969 10.591 21.517 66 HG3 LYS 8 HG3 LYS 8 -1.496 9.872 20.862 67 HD2 LYS 8 HD2 LYS 8 -1.357 9.251 23.076 68 HD3 LYS 8 HD3 LYS 8 -0.430 10.753 23.082 69 HE2 LYS 8 HE2 LYS 8 -2.733 11.843 23.630 70 HE3 LYS 8 HE3 LYS 8 -3.180 10.211 24.125 71 HZ1 LYS 8 HZ1 LYS 8 -1.053 11.938 25.244 72 HZ2 LYS 8 HZ2 LYS 8 -1.105 10.274 25.539 73 HZ3 LYS 8 HZ3 LYS 8 -2.381 11.262 26.044 74 H GLN 9 H GLN 9 -3.530 14.416 18.651 75 HA GLN 9 HA GLN 9 -2.850 16.193 17.393 76 HB2 GLN 9 HB2 GLN 9 -0.968 16.816 19.659 77 HB3 GLN 9 HB3 GLN 9 -1.794 17.941 18.589 78 HG2 GLN 9 HG2 GLN 9 -3.143 16.195 20.636 79 HG3 GLN 9 HG3 GLN 9 -2.743 17.899 20.853 80 HE21 GLN 9 HE21 GLN 9 -3.998 19.445 19.913 81 HE22 GLN 9 HE22 GLN 9 -5.477 19.103 19.088 82 H ARG 10 H ARG 10 -1.426 13.741 16.934 83 HA ARG 10 HA ARG 10 1.052 14.870 15.840 84 HB2 ARG 10 HB2 ARG 10 0.845 12.175 17.195 85 HB3 ARG 10 HB3 ARG 10 2.279 12.829 16.413 86 HG2 ARG 10 HG2 ARG 10 1.455 14.750 18.291 87 HG3 ARG 10 HG3 ARG 10 1.362 13.181 19.095 88 HD2 ARG 10 HD2 ARG 10 3.706 12.795 18.053 89 HD3 ARG 10 HD3 ARG 10 3.729 14.549 17.879 90 HE ARG 10 HE ARG 10 3.016 14.068 20.493 91 HH11 ARG 10 HH11 ARG 10 5.721 13.320 18.433 92 HH12 ARG 10 HH12 ARG 10 6.872 13.311 19.728 93 HH21 ARG 10 HH21 ARG 10 4.522 14.061 22.206 94 HH22 ARG 10 HH22 ARG 10 6.189 13.732 21.874 95 H CYS 11 H CYS 11 1.939 13.606 14.042 96 HA CYS 11 HA CYS 11 0.080 11.765 12.751 97 HB2 CYS 11 HB2 CYS 11 0.936 14.420 11.619 98 HB3 CYS 11 HB3 CYS 11 0.454 13.090 10.571 99 H VAL 12 H VAL 12 1.119 10.130 11.801 100 HA VAL 12 HA VAL 12 3.891 10.506 10.920 101 HB VAL 12 HB VAL 12 4.355 8.165 11.884 102 HG11 VAL 12 HG11 VAL 12 5.094 9.099 13.998 103 HG12 VAL 12 HG12 VAL 12 5.381 10.250 12.691 104 HG13 VAL 12 HG13 VAL 12 4.018 10.480 13.788 105 HG21 VAL 12 HG21 VAL 12 2.037 8.962 13.643 106 HG22 VAL 12 HG22 VAL 12 2.019 7.655 12.459 107 HG23 VAL 12 HG23 VAL 12 3.082 7.558 13.863 108 H THR 13 H THR 13 4.597 9.018 9.334 109 HA THR 13 HA THR 13 2.409 7.917 7.755 110 HB THR 13 HB THR 13 5.340 8.234 7.085 111 HG1 THR 13 HG1 THR 13 4.760 10.169 6.476 112 HG21 THR 13 HG21 THR 13 3.009 7.328 5.395 113 HG22 THR 13 HG22 THR 13 4.435 6.385 5.832 114 HG23 THR 13 HG23 THR 13 4.591 7.773 4.756 115 H TYR 14 H TYR 14 2.015 5.800 7.497 116 HA TYR 14 HA TYR 14 3.980 3.893 8.587 117 HB2 TYR 14 HB2 TYR 14 1.058 4.146 9.041 118 HB3 TYR 14 HB3 TYR 14 1.689 2.512 8.862 119 HD1 TYR 14 HD1 TYR 14 2.622 5.663 10.656 120 HD2 TYR 14 HD2 TYR 14 2.241 1.428 10.814 121 HE1 TYR 14 HE1 TYR 14 3.343 5.691 13.008 122 HE2 TYR 14 HE2 TYR 14 2.959 1.445 13.166 123 HH TYR 14 HH TYR 14 4.407 4.089 14.626 124 H CYS 15 H CYS 15 4.142 1.867 7.556 125 HA CYS 15 HA CYS 15 2.785 1.607 4.967 126 HB2 CYS 15 HB2 CYS 15 5.764 1.290 5.397 127 HB3 CYS 15 HB3 CYS 15 4.908 0.923 3.904 128 H ARG 16 H ARG 16 2.421 -0.493 4.285 129 HA ARG 16 HA ARG 16 1.988 -2.446 6.187 130 HB2 ARG 16 HB2 ARG 16 1.976 -4.044 4.195 131 HB3 ARG 16 HB3 ARG 16 0.861 -2.686 4.134 132 HG2 ARG 16 HG2 ARG 16 1.969 -1.670 2.426 133 HG3 ARG 16 HG3 ARG 16 3.534 -2.337 2.898 134 HD2 ARG 16 HD2 ARG 16 1.330 -4.059 1.806 135 HD3 ARG 16 HD3 ARG 16 2.470 -3.224 0.752 136 HE ARG 16 HE ARG 16 3.777 -4.759 2.777 137 HH11 ARG 16 HH11 ARG 16 2.235 -4.933 -0.340 138 HH12 ARG 16 HH12 ARG 16 3.101 -6.350 -0.835 139 HH21 ARG 16 HH21 ARG 16 4.924 -6.625 2.136 140 HH22 ARG 16 HH22 ARG 16 4.630 -7.312 0.575 141 H GLY 17 H GLY 17 4.856 -1.837 4.242 142 HA2 GLY 17 HA2 GLY 17 6.178 -4.223 5.273 143 HA3 GLY 17 HA3 GLY 17 6.831 -3.098 4.092 144 H ARG 18 H ARG 18 5.555 -2.579 7.372 145 HA ARG 18 HA ARG 18 7.742 -0.831 8.007 146 HB2 ARG 18 HB2 ARG 18 5.525 -0.374 8.897 147 HB3 ARG 18 HB3 ARG 18 5.506 -1.930 9.718 148 HG2 ARG 18 HG2 ARG 18 5.992 -0.327 11.367 149 HG3 ARG 18 HG3 ARG 18 7.521 -1.133 11.011 150 HD2 ARG 18 HD2 ARG 18 8.064 0.741 9.459 151 HD3 ARG 18 HD3 ARG 18 6.604 1.560 10.012 152 HE ARG 18 HE ARG 18 8.085 0.936 12.272 153 HH11 ARG 18 HH11 ARG 18 8.435 2.888 9.411 154 HH12 ARG 18 HH12 ARG 18 9.461 4.056 10.175 155 HH21 ARG 18 HH21 ARG 18 9.435 2.468 13.289 156 HH22 ARG 18 HH22 ARG 18 10.030 3.815 12.381 157 HN1 NH2 19 H1 NH2 19 9.561 -2.211 7.792 158 HN2 NH2 19 H2 NH2 19 10.003 -3.361 8.973 Start of MODEL 10 1 H PCA 1 H PCA 1 1.644 -0.009 -0.510 2 HA PCA 1 HA PCA 1 0.718 2.037 -0.476 3 HB2 PCA 1 HB2 PCA 1 -1.837 1.787 0.604 4 HB3 PCA 1 HB3 PCA 1 -1.502 1.289 -1.063 5 HG2 PCA 1 HG2 PCA 1 -1.489 -0.457 1.456 6 HG3 PCA 1 HG3 PCA 1 -2.225 -0.814 -0.123 7 H CYS 2 H CYS 2 0.899 3.556 0.949 8 HA CYS 2 HA CYS 2 1.359 2.776 3.749 9 HB2 CYS 2 HB2 CYS 2 2.475 5.110 2.181 10 HB3 CYS 2 HB3 CYS 2 2.797 4.790 3.882 11 H ARG 3 H ARG 3 0.243 3.726 5.357 12 HA ARG 3 HA ARG 3 -1.569 5.937 4.636 13 HB2 ARG 3 HB2 ARG 3 -3.133 5.002 6.360 14 HB3 ARG 3 HB3 ARG 3 -2.919 3.986 4.941 15 HG2 ARG 3 HG2 ARG 3 -1.592 2.443 6.113 16 HG3 ARG 3 HG3 ARG 3 -1.349 3.555 7.461 17 HD2 ARG 3 HD2 ARG 3 -3.643 3.349 8.125 18 HD3 ARG 3 HD3 ARG 3 -4.027 2.418 6.677 19 HE ARG 3 HE ARG 3 -2.007 1.119 8.166 20 HH11 ARG 3 HH11 ARG 3 -5.420 1.799 8.207 21 HH12 ARG 3 HH12 ARG 3 -5.823 0.385 9.124 22 HH21 ARG 3 HH21 ARG 3 -2.524 -0.745 9.373 23 HH22 ARG 3 HH22 ARG 3 -4.175 -1.061 9.787 24 H ARG 4 H ARG 4 -1.887 7.563 6.155 25 HA ARG 4 HA ARG 4 0.232 7.774 8.151 26 HB2 ARG 4 HB2 ARG 4 -0.531 9.592 6.392 27 HB3 ARG 4 HB3 ARG 4 -1.726 9.967 7.626 28 HG2 ARG 4 HG2 ARG 4 0.197 10.181 9.247 29 HG3 ARG 4 HG3 ARG 4 1.265 10.107 7.843 30 HD2 ARG 4 HD2 ARG 4 -0.979 12.095 8.114 31 HD3 ARG 4 HD3 ARG 4 0.669 12.421 8.649 32 HE ARG 4 HE ARG 4 1.025 11.668 6.091 33 HH11 ARG 4 HH11 ARG 4 -1.113 13.970 7.590 34 HH12 ARG 4 HH12 ARG 4 -1.160 15.020 6.212 35 HH21 ARG 4 HH21 ARG 4 0.972 13.042 4.271 36 HH22 ARG 4 HH22 ARG 4 0.026 14.491 4.325 37 H LEU 5 H LEU 5 -0.100 7.617 10.278 38 HA LEU 5 HA LEU 5 -2.884 7.447 11.225 39 HB2 LEU 5 HB2 LEU 5 -0.430 6.255 12.501 40 HB3 LEU 5 HB3 LEU 5 -2.105 6.008 12.993 41 HG LEU 5 HG LEU 5 -0.801 5.005 10.464 42 HD11 LEU 5 HD11 LEU 5 -0.978 2.848 11.394 43 HD12 LEU 5 HD12 LEU 5 -1.995 3.415 12.717 44 HD13 LEU 5 HD13 LEU 5 -0.290 3.861 12.664 45 HD21 LEU 5 HD21 LEU 5 -2.826 4.854 9.573 46 HD22 LEU 5 HD22 LEU 5 -3.541 5.570 11.017 47 HD23 LEU 5 HD23 LEU 5 -3.326 3.822 10.914 48 H CYS 6 H CYS 6 -3.471 9.288 12.167 49 HA CYS 6 HA CYS 6 -1.490 10.827 13.681 50 HB2 CYS 6 HB2 CYS 6 -4.267 11.586 12.749 51 HB3 CYS 6 HB3 CYS 6 -3.156 12.651 13.603 52 H TYR 7 H TYR 7 -1.525 10.938 15.834 53 HA TYR 7 HA TYR 7 -3.960 10.500 17.331 54 HB2 TYR 7 HB2 TYR 7 -3.192 8.201 16.980 55 HB3 TYR 7 HB3 TYR 7 -1.612 8.617 17.636 56 HD1 TYR 7 HD1 TYR 7 -1.482 7.229 19.525 57 HD2 TYR 7 HD2 TYR 7 -4.937 9.641 18.936 58 HE1 TYR 7 HE1 TYR 7 -2.264 6.649 21.783 59 HE2 TYR 7 HE2 TYR 7 -5.728 9.068 21.193 60 HH TYR 7 HH TYR 7 -4.114 8.116 23.524 61 H LYS 8 H LYS 8 -3.964 11.692 19.133 62 HA LYS 8 HA LYS 8 -3.278 13.059 20.818 63 HB2 LYS 8 HB2 LYS 8 -0.527 11.867 20.509 64 HB3 LYS 8 HB3 LYS 8 -1.232 12.593 21.946 65 HG2 LYS 8 HG2 LYS 8 -2.990 10.604 21.521 66 HG3 LYS 8 HG3 LYS 8 -1.527 9.876 20.855 67 HD2 LYS 8 HD2 LYS 8 -1.437 9.244 23.085 68 HD3 LYS 8 HD3 LYS 8 -0.419 10.685 23.054 69 HE2 LYS 8 HE2 LYS 8 -2.388 12.018 23.780 70 HE3 LYS 8 HE3 LYS 8 -3.298 10.516 23.935 71 HZ1 LYS 8 HZ1 LYS 8 -0.899 10.214 25.331 72 HZ2 LYS 8 HZ2 LYS 8 -2.469 10.275 25.957 73 HZ3 LYS 8 HZ3 LYS 8 -1.567 11.698 25.795 74 H GLN 9 H GLN 9 -3.520 14.430 18.648 75 HA GLN 9 HA GLN 9 -2.826 16.204 17.393 76 HB2 GLN 9 HB2 GLN 9 -0.944 16.810 19.664 77 HB3 GLN 9 HB3 GLN 9 -1.752 17.943 18.590 78 HG2 GLN 9 HG2 GLN 9 -3.926 17.006 19.618 79 HG3 GLN 9 HG3 GLN 9 -2.869 16.405 20.894 80 HE21 GLN 9 HE21 GLN 9 -4.995 18.494 20.837 81 HE22 GLN 9 HE22 GLN 9 -4.246 19.907 21.492 82 H ARG 10 H ARG 10 -1.419 13.741 16.935 83 HA ARG 10 HA ARG 10 1.072 14.852 15.849 84 HB2 ARG 10 HB2 ARG 10 0.834 12.151 17.189 85 HB3 ARG 10 HB3 ARG 10 2.275 12.795 16.415 86 HG2 ARG 10 HG2 ARG 10 1.511 14.729 18.280 87 HG3 ARG 10 HG3 ARG 10 1.313 13.175 19.094 88 HD2 ARG 10 HD2 ARG 10 3.543 13.915 19.492 89 HD3 ARG 10 HD3 ARG 10 3.622 12.582 18.341 90 HE ARG 10 HE ARG 10 4.524 14.022 16.819 91 HH11 ARG 10 HH11 ARG 10 2.904 15.873 19.283 92 HH12 ARG 10 HH12 ARG 10 3.446 17.402 18.673 93 HH21 ARG 10 HH21 ARG 10 5.243 16.029 16.008 94 HH22 ARG 10 HH22 ARG 10 4.776 17.489 16.810 95 H CYS 11 H CYS 11 1.951 13.586 14.047 96 HA CYS 11 HA CYS 11 0.082 11.765 12.745 97 HB2 CYS 11 HB2 CYS 11 0.962 14.414 11.607 98 HB3 CYS 11 HB3 CYS 11 0.429 13.091 10.574 99 H VAL 12 H VAL 12 1.129 10.119 11.832 100 HA VAL 12 HA VAL 12 3.895 10.499 10.930 101 HB VAL 12 HB VAL 12 4.355 8.153 11.887 102 HG11 VAL 12 HG11 VAL 12 5.409 10.209 12.697 103 HG12 VAL 12 HG12 VAL 12 4.038 10.488 13.771 104 HG13 VAL 12 HG13 VAL 12 5.082 9.087 14.017 105 HG21 VAL 12 HG21 VAL 12 2.086 8.951 13.706 106 HG22 VAL 12 HG22 VAL 12 1.981 7.703 12.463 107 HG23 VAL 12 HG23 VAL 12 3.084 7.502 13.825 108 H THR 13 H THR 13 4.597 9.015 9.337 109 HA THR 13 HA THR 13 2.403 7.914 7.763 110 HB THR 13 HB THR 13 5.330 8.245 7.079 111 HG1 THR 13 HG1 THR 13 3.212 9.645 5.860 112 HG21 THR 13 HG21 THR 13 4.359 7.903 4.710 113 HG22 THR 13 HG22 THR 13 2.998 7.149 5.541 114 HG23 THR 13 HG23 THR 13 4.621 6.483 5.722 115 H TYR 14 H TYR 14 2.023 5.797 7.488 116 HA TYR 14 HA TYR 14 3.998 3.895 8.569 117 HB2 TYR 14 HB2 TYR 14 1.076 4.131 9.027 118 HB3 TYR 14 HB3 TYR 14 1.715 2.501 8.839 119 HD1 TYR 14 HD1 TYR 14 2.545 5.652 10.678 120 HD2 TYR 14 HD2 TYR 14 2.366 1.401 10.755 121 HE1 TYR 14 HE1 TYR 14 3.269 5.669 13.029 122 HE2 TYR 14 HE2 TYR 14 3.089 1.407 13.106 123 HH TYR 14 HH TYR 14 2.866 3.405 15.093 124 H CYS 15 H CYS 15 4.179 1.879 7.524 125 HA CYS 15 HA CYS 15 2.813 1.616 4.942 126 HB2 CYS 15 HB2 CYS 15 5.797 1.327 5.348 127 HB3 CYS 15 HB3 CYS 15 4.932 0.972 3.856 128 H ARG 16 H ARG 16 2.462 -0.483 4.256 129 HA ARG 16 HA ARG 16 2.089 -2.452 6.162 130 HB2 ARG 16 HB2 ARG 16 2.035 -4.035 4.159 131 HB3 ARG 16 HB3 ARG 16 0.907 -2.686 4.140 132 HG2 ARG 16 HG2 ARG 16 1.975 -1.633 2.421 133 HG3 ARG 16 HG3 ARG 16 3.545 -2.326 2.827 134 HD2 ARG 16 HD2 ARG 16 2.712 -4.531 2.044 135 HD3 ARG 16 HD3 ARG 16 1.221 -3.741 1.528 136 HE ARG 16 HE ARG 16 3.415 -2.423 0.369 137 HH11 ARG 16 HH11 ARG 16 1.693 -5.443 0.190 138 HH12 ARG 16 HH12 ARG 16 2.083 -5.716 -1.477 139 HH21 ARG 16 HH21 ARG 16 3.936 -2.771 -1.825 140 HH22 ARG 16 HH22 ARG 16 3.359 -4.196 -2.621 141 H GLY 17 H GLY 17 4.894 -1.805 4.140 142 HA2 GLY 17 HA2 GLY 17 6.266 -4.178 5.140 143 HA3 GLY 17 HA3 GLY 17 6.866 -3.066 3.918 144 H ARG 18 H ARG 18 5.828 -2.773 7.320 145 HA ARG 18 HA ARG 18 7.670 -0.729 7.930 146 HB2 ARG 18 HB2 ARG 18 5.553 -1.365 9.200 147 HB3 ARG 18 HB3 ARG 18 6.497 -2.657 9.929 148 HG2 ARG 18 HG2 ARG 18 8.047 -1.005 10.848 149 HG3 ARG 18 HG3 ARG 18 7.094 0.288 10.120 150 HD2 ARG 18 HD2 ARG 18 5.210 -0.235 11.494 151 HD3 ARG 18 HD3 ARG 18 5.985 -1.703 12.088 152 HE ARG 18 HE ARG 18 7.573 0.552 12.697 153 HH11 ARG 18 HH11 ARG 18 4.619 -1.037 13.630 154 HH12 ARG 18 HH12 ARG 18 4.664 -0.447 15.259 155 HH21 ARG 18 HH21 ARG 18 7.644 1.334 14.839 156 HH22 ARG 18 HH22 ARG 18 6.384 0.901 15.945 157 HN1 NH2 19 H1 NH2 19 7.709 -4.182 8.836 158 HN2 NH2 19 H2 NH2 19 9.396 -4.338 9.055 Start of MODEL 11 1 H PCA 1 H PCA 1 1.657 0.024 -0.535 2 HA PCA 1 HA PCA 1 0.723 2.067 -0.492 3 HB2 PCA 1 HB2 PCA 1 -1.831 1.802 0.588 4 HB3 PCA 1 HB3 PCA 1 -1.495 1.313 -1.082 5 HG2 PCA 1 HG2 PCA 1 -1.475 -0.446 1.429 6 HG3 PCA 1 HG3 PCA 1 -2.209 -0.798 -0.151 7 H CYS 2 H CYS 2 0.902 3.579 0.941 8 HA CYS 2 HA CYS 2 1.360 2.788 3.738 9 HB2 CYS 2 HB2 CYS 2 2.476 5.126 2.176 10 HB3 CYS 2 HB3 CYS 2 2.792 4.810 3.878 11 H ARG 3 H ARG 3 0.245 3.734 5.350 12 HA ARG 3 HA ARG 3 -1.573 5.939 4.634 13 HB2 ARG 3 HB2 ARG 3 -3.154 5.009 6.319 14 HB3 ARG 3 HB3 ARG 3 -2.887 3.945 4.944 15 HG2 ARG 3 HG2 ARG 3 -1.493 2.507 6.222 16 HG3 ARG 3 HG3 ARG 3 -1.441 3.652 7.564 17 HD2 ARG 3 HD2 ARG 3 -3.679 3.240 8.142 18 HD3 ARG 3 HD3 ARG 3 -4.023 2.464 6.597 19 HE ARG 3 HE ARG 3 -2.130 0.869 7.706 20 HH11 ARG 3 HH11 ARG 3 -5.195 2.102 8.802 21 HH12 ARG 3 HH12 ARG 3 -5.532 0.734 9.812 22 HH21 ARG 3 HH21 ARG 3 -2.562 -0.937 9.032 23 HH22 ARG 3 HH22 ARG 3 -4.033 -0.993 9.942 24 H ARG 4 H ARG 4 -1.894 7.563 6.154 25 HA ARG 4 HA ARG 4 0.228 7.780 8.147 26 HB2 ARG 4 HB2 ARG 4 -0.549 9.595 6.387 27 HB3 ARG 4 HB3 ARG 4 -1.734 9.971 7.631 28 HG2 ARG 4 HG2 ARG 4 0.201 10.187 9.236 29 HG3 ARG 4 HG3 ARG 4 1.260 10.108 7.826 30 HD2 ARG 4 HD2 ARG 4 -0.982 12.099 8.092 31 HD3 ARG 4 HD3 ARG 4 0.663 12.425 8.638 32 HE ARG 4 HE ARG 4 1.038 11.671 6.084 33 HH11 ARG 4 HH11 ARG 4 -1.115 13.973 7.564 34 HH12 ARG 4 HH12 ARG 4 -1.152 15.020 6.185 35 HH21 ARG 4 HH21 ARG 4 0.996 13.043 4.262 36 HH22 ARG 4 HH22 ARG 4 0.048 14.491 4.307 37 H LEU 5 H LEU 5 -0.101 7.617 10.274 38 HA LEU 5 HA LEU 5 -2.883 7.443 11.224 39 HB2 LEU 5 HB2 LEU 5 -0.425 6.253 12.495 40 HB3 LEU 5 HB3 LEU 5 -2.098 6.006 12.991 41 HG LEU 5 HG LEU 5 -0.825 5.018 10.440 42 HD11 LEU 5 HD11 LEU 5 -1.664 2.818 11.678 43 HD12 LEU 5 HD12 LEU 5 -1.356 3.821 13.095 44 HD13 LEU 5 HD13 LEU 5 -0.060 3.501 11.943 45 HD21 LEU 5 HD21 LEU 5 -3.337 3.813 11.013 46 HD22 LEU 5 HD22 LEU 5 -2.862 4.764 9.604 47 HD23 LEU 5 HD23 LEU 5 -3.540 5.564 11.024 48 H CYS 6 H CYS 6 -3.473 9.281 12.170 49 HA CYS 6 HA CYS 6 -1.493 10.825 13.680 50 HB2 CYS 6 HB2 CYS 6 -4.273 11.570 12.747 51 HB3 CYS 6 HB3 CYS 6 -3.177 12.638 13.617 52 H TYR 7 H TYR 7 -1.525 10.946 15.833 53 HA TYR 7 HA TYR 7 -3.950 10.486 17.337 54 HB2 TYR 7 HB2 TYR 7 -3.160 8.195 16.990 55 HB3 TYR 7 HB3 TYR 7 -1.582 8.627 17.639 56 HD1 TYR 7 HD1 TYR 7 -1.439 7.233 19.525 57 HD2 TYR 7 HD2 TYR 7 -4.906 9.632 18.954 58 HE1 TYR 7 HE1 TYR 7 -2.208 6.650 21.788 59 HE2 TYR 7 HE2 TYR 7 -5.684 9.057 21.215 60 HH TYR 7 HH TYR 7 -5.183 8.038 23.132 61 H LYS 8 H LYS 8 -3.964 11.692 19.130 62 HA LYS 8 HA LYS 8 -3.289 13.070 20.810 63 HB2 LYS 8 HB2 LYS 8 -0.527 11.898 20.507 64 HB3 LYS 8 HB3 LYS 8 -1.242 12.622 21.942 65 HG2 LYS 8 HG2 LYS 8 -2.982 10.625 21.542 66 HG3 LYS 8 HG3 LYS 8 -1.532 9.901 20.844 67 HD2 LYS 8 HD2 LYS 8 -1.490 9.269 23.105 68 HD3 LYS 8 HD3 LYS 8 -0.350 10.612 22.992 69 HE2 LYS 8 HE2 LYS 8 -2.034 12.141 23.845 70 HE3 LYS 8 HE3 LYS 8 -3.222 10.838 23.888 71 HZ1 LYS 8 HZ1 LYS 8 -2.349 9.985 25.762 72 HZ2 LYS 8 HZ2 LYS 8 -1.763 11.555 25.985 73 HZ3 LYS 8 HZ3 LYS 8 -0.752 10.359 25.343 74 H GLN 9 H GLN 9 -3.540 14.432 18.636 75 HA GLN 9 HA GLN 9 -2.856 16.203 17.372 76 HB2 GLN 9 HB2 GLN 9 -0.981 16.835 19.642 77 HB3 GLN 9 HB3 GLN 9 -1.800 17.957 18.563 78 HG2 GLN 9 HG2 GLN 9 -3.968 17.049 19.587 79 HG3 GLN 9 HG3 GLN 9 -2.928 16.389 20.848 80 HE21 GLN 9 HE21 GLN 9 -1.290 18.077 21.679 81 HE22 GLN 9 HE22 GLN 9 -1.956 19.626 22.055 82 H ARG 10 H ARG 10 -1.431 13.749 16.926 83 HA ARG 10 HA ARG 10 1.052 14.874 15.835 84 HB2 ARG 10 HB2 ARG 10 0.836 12.183 17.195 85 HB3 ARG 10 HB3 ARG 10 2.271 12.831 16.416 86 HG2 ARG 10 HG2 ARG 10 1.457 14.762 18.282 87 HG3 ARG 10 HG3 ARG 10 1.341 13.200 19.093 88 HD2 ARG 10 HD2 ARG 10 3.694 12.806 18.021 89 HD3 ARG 10 HD3 ARG 10 3.726 14.566 17.930 90 HE ARG 10 HE ARG 10 3.005 14.023 20.508 91 HH11 ARG 10 HH11 ARG 10 5.676 13.141 18.455 92 HH12 ARG 10 HH12 ARG 10 6.807 13.014 19.761 93 HH21 ARG 10 HH21 ARG 10 4.486 13.858 22.235 94 HH22 ARG 10 HH22 ARG 10 6.129 13.420 21.912 95 H CYS 11 H CYS 11 1.941 13.605 14.042 96 HA CYS 11 HA CYS 11 0.083 11.764 12.749 97 HB2 CYS 11 HB2 CYS 11 0.949 14.415 11.614 98 HB3 CYS 11 HB3 CYS 11 0.466 13.083 10.567 99 H VAL 12 H VAL 12 1.119 10.131 11.789 100 HA VAL 12 HA VAL 12 3.896 10.498 10.924 101 HB VAL 12 HB VAL 12 4.348 8.154 11.888 102 HG11 VAL 12 HG11 VAL 12 4.016 10.488 13.770 103 HG12 VAL 12 HG12 VAL 12 5.060 9.088 14.023 104 HG13 VAL 12 HG13 VAL 12 5.394 10.213 12.706 105 HG21 VAL 12 HG21 VAL 12 2.021 7.636 12.454 106 HG22 VAL 12 HG22 VAL 12 3.065 7.564 13.875 107 HG23 VAL 12 HG23 VAL 12 2.013 8.957 13.623 108 H THR 13 H THR 13 4.604 9.011 9.339 109 HA THR 13 HA THR 13 2.419 7.915 7.751 110 HB THR 13 HB THR 13 5.353 8.232 7.090 111 HG1 THR 13 HG1 THR 13 3.139 9.650 6.010 112 HG21 THR 13 HG21 THR 13 4.493 7.845 4.729 113 HG22 THR 13 HG22 THR 13 3.021 7.223 5.475 114 HG23 THR 13 HG23 THR 13 4.566 6.429 5.777 115 H TYR 14 H TYR 14 2.028 5.801 7.485 116 HA TYR 14 HA TYR 14 3.987 3.889 8.578 117 HB2 TYR 14 HB2 TYR 14 1.061 4.139 9.020 118 HB3 TYR 14 HB3 TYR 14 1.698 2.508 8.847 119 HD1 TYR 14 HD1 TYR 14 2.572 5.667 10.654 120 HD2 TYR 14 HD2 TYR 14 2.292 1.425 10.788 121 HE1 TYR 14 HE1 TYR 14 3.282 5.701 13.008 122 HE2 TYR 14 HE2 TYR 14 3.000 1.446 13.144 123 HH TYR 14 HH TYR 14 4.536 3.680 14.580 124 H CYS 15 H CYS 15 4.160 1.870 7.538 125 HA CYS 15 HA CYS 15 2.794 1.599 4.958 126 HB2 CYS 15 HB2 CYS 15 5.781 1.316 5.351 127 HB3 CYS 15 HB3 CYS 15 4.907 0.971 3.861 128 H ARG 16 H ARG 16 2.378 -0.486 4.328 129 HA ARG 16 HA ARG 16 2.073 -2.454 6.243 130 HB2 ARG 16 HB2 ARG 16 1.945 -4.039 4.242 131 HB3 ARG 16 HB3 ARG 16 0.817 -2.690 4.268 132 HG2 ARG 16 HG2 ARG 16 1.820 -1.632 2.512 133 HG3 ARG 16 HG3 ARG 16 3.404 -2.330 2.854 134 HD2 ARG 16 HD2 ARG 16 1.061 -3.914 1.818 135 HD3 ARG 16 HD3 ARG 16 2.288 -3.191 0.780 136 HE ARG 16 HE ARG 16 3.504 -4.796 2.763 137 HH11 ARG 16 HH11 ARG 16 1.663 -5.017 -0.183 138 HH12 ARG 16 HH12 ARG 16 2.315 -6.559 -0.629 139 HH21 ARG 16 HH21 ARG 16 4.370 -6.826 2.187 140 HH22 ARG 16 HH22 ARG 16 3.855 -7.587 0.721 141 H GLY 17 H GLY 17 4.809 -1.814 4.126 142 HA2 GLY 17 HA2 GLY 17 6.262 -4.152 4.396 143 HA3 GLY 17 HA3 GLY 17 6.980 -2.558 4.212 144 H ARG 18 H ARG 18 6.086 -1.413 6.632 145 HA ARG 18 HA ARG 18 8.121 -2.165 8.378 146 HB2 ARG 18 HB2 ARG 18 5.610 -0.563 8.695 147 HB3 ARG 18 HB3 ARG 18 6.584 -0.943 10.108 148 HG2 ARG 18 HG2 ARG 18 8.385 0.317 9.363 149 HG3 ARG 18 HG3 ARG 18 7.826 0.302 7.690 150 HD2 ARG 18 HD2 ARG 18 6.689 2.187 7.995 151 HD3 ARG 18 HD3 ARG 18 5.845 1.505 9.384 152 HE ARG 18 HE ARG 18 8.063 3.314 9.432 153 HH11 ARG 18 HH11 ARG 18 6.436 0.778 11.175 154 HH12 ARG 18 HH12 ARG 18 7.016 1.292 12.724 155 HH21 ARG 18 HH21 ARG 18 8.832 4.002 11.467 156 HH22 ARG 18 HH22 ARG 18 8.378 3.127 12.890 157 HN1 NH2 19 H1 NH2 19 4.710 -3.107 8.317 158 HN2 NH2 19 H2 NH2 19 4.799 -4.390 9.441 Start of MODEL 12 1 H PCA 1 H PCA 1 1.636 -0.107 -0.419 2 HA PCA 1 HA PCA 1 0.712 1.941 -0.419 3 HB2 PCA 1 HB2 PCA 1 -1.838 1.712 0.678 4 HB3 PCA 1 HB3 PCA 1 -1.512 1.184 -0.982 5 HG2 PCA 1 HG2 PCA 1 -1.489 -0.517 1.569 6 HG3 PCA 1 HG3 PCA 1 -2.231 -0.902 0.001 7 H CYS 2 H CYS 2 0.898 3.486 0.978 8 HA CYS 2 HA CYS 2 1.372 2.756 3.790 9 HB2 CYS 2 HB2 CYS 2 2.466 5.088 2.202 10 HB3 CYS 2 HB3 CYS 2 2.828 4.742 3.890 11 H ARG 3 H ARG 3 0.245 3.716 5.380 12 HA ARG 3 HA ARG 3 -1.555 5.928 4.636 13 HB2 ARG 3 HB2 ARG 3 -3.197 5.034 6.222 14 HB3 ARG 3 HB3 ARG 3 -2.823 3.865 4.964 15 HG2 ARG 3 HG2 ARG 3 -1.477 2.580 6.448 16 HG3 ARG 3 HG3 ARG 3 -1.555 3.831 7.689 17 HD2 ARG 3 HD2 ARG 3 -3.711 3.306 8.275 18 HD3 ARG 3 HD3 ARG 3 -4.100 2.660 6.681 19 HE ARG 3 HE ARG 3 -2.228 0.946 7.734 20 HH11 ARG 3 HH11 ARG 3 -5.390 2.086 8.641 21 HH12 ARG 3 HH12 ARG 3 -5.817 0.631 9.479 22 HH21 ARG 3 HH21 ARG 3 -2.779 -0.974 8.833 23 HH22 ARG 3 HH22 ARG 3 -4.331 -1.109 9.588 24 H ARG 4 H ARG 4 -1.890 7.555 6.155 25 HA ARG 4 HA ARG 4 0.229 7.778 8.151 26 HB2 ARG 4 HB2 ARG 4 -0.537 9.589 6.386 27 HB3 ARG 4 HB3 ARG 4 -1.733 9.966 7.617 28 HG2 ARG 4 HG2 ARG 4 0.192 10.183 9.240 29 HG3 ARG 4 HG3 ARG 4 1.256 10.118 7.833 30 HD2 ARG 4 HD2 ARG 4 -0.998 12.093 8.119 31 HD3 ARG 4 HD3 ARG 4 0.652 12.426 8.642 32 HE ARG 4 HE ARG 4 0.988 11.677 6.078 33 HH11 ARG 4 HH11 ARG 4 -1.130 13.979 7.605 34 HH12 ARG 4 HH12 ARG 4 -1.188 15.033 6.231 35 HH21 ARG 4 HH21 ARG 4 0.921 13.057 4.263 36 HH22 ARG 4 HH22 ARG 4 -0.021 14.508 4.330 37 H LEU 5 H LEU 5 -0.105 7.612 10.277 38 HA LEU 5 HA LEU 5 -2.889 7.449 11.223 39 HB2 LEU 5 HB2 LEU 5 -0.439 6.255 12.506 40 HB3 LEU 5 HB3 LEU 5 -2.117 6.005 12.985 41 HG LEU 5 HG LEU 5 -0.780 4.998 10.476 42 HD11 LEU 5 HD11 LEU 5 -0.404 3.880 12.764 43 HD12 LEU 5 HD12 LEU 5 -0.896 2.873 11.404 44 HD13 LEU 5 HD13 LEU 5 -2.082 3.357 12.615 45 HD21 LEU 5 HD21 LEU 5 -3.312 3.829 10.835 46 HD22 LEU 5 HD22 LEU 5 -2.787 4.903 9.538 47 HD23 LEU 5 HD23 LEU 5 -3.536 5.572 10.990 48 H CYS 6 H CYS 6 -3.475 9.288 12.166 49 HA CYS 6 HA CYS 6 -1.492 10.828 13.678 50 HB2 CYS 6 HB2 CYS 6 -4.272 11.583 12.749 51 HB3 CYS 6 HB3 CYS 6 -3.163 12.649 13.606 52 H TYR 7 H TYR 7 -1.525 10.943 15.832 53 HA TYR 7 HA TYR 7 -3.955 10.498 17.333 54 HB2 TYR 7 HB2 TYR 7 -3.178 8.201 16.983 55 HB3 TYR 7 HB3 TYR 7 -1.599 8.623 17.636 56 HD1 TYR 7 HD1 TYR 7 -1.456 7.243 19.529 57 HD2 TYR 7 HD2 TYR 7 -4.928 9.633 18.940 58 HE1 TYR 7 HE1 TYR 7 -2.233 6.662 21.789 59 HE2 TYR 7 HE2 TYR 7 -5.712 9.059 21.199 60 HH TYR 7 HH TYR 7 -3.737 7.618 23.521 61 H LYS 8 H LYS 8 -3.960 11.689 19.137 62 HA LYS 8 HA LYS 8 -3.277 13.060 20.819 63 HB2 LYS 8 HB2 LYS 8 -0.522 11.877 20.505 64 HB3 LYS 8 HB3 LYS 8 -1.226 12.603 21.943 65 HG2 LYS 8 HG2 LYS 8 -2.978 10.603 21.511 66 HG3 LYS 8 HG3 LYS 8 -1.503 9.882 20.864 67 HD2 LYS 8 HD2 LYS 8 -1.310 9.265 23.058 68 HD3 LYS 8 HD3 LYS 8 -0.478 10.822 23.112 69 HE2 LYS 8 HE2 LYS 8 -2.489 11.903 23.918 70 HE3 LYS 8 HE3 LYS 8 -3.392 10.397 23.767 71 HZ1 LYS 8 HZ1 LYS 8 -2.403 9.509 25.604 72 HZ2 LYS 8 HZ2 LYS 8 -2.391 11.141 26.047 73 HZ3 LYS 8 HZ3 LYS 8 -0.986 10.420 25.441 74 H GLN 9 H GLN 9 -3.527 14.427 18.646 75 HA GLN 9 HA GLN 9 -2.841 16.201 17.388 76 HB2 GLN 9 HB2 GLN 9 -0.961 16.821 19.657 77 HB3 GLN 9 HB3 GLN 9 -1.778 17.948 18.583 78 HG2 GLN 9 HG2 GLN 9 -3.938 16.926 19.632 79 HG3 GLN 9 HG3 GLN 9 -2.841 16.456 20.929 80 HE21 GLN 9 HE21 GLN 9 -3.621 17.809 22.472 81 HE22 GLN 9 HE22 GLN 9 -3.510 19.531 22.385 82 H ARG 10 H ARG 10 -1.422 13.744 16.935 83 HA ARG 10 HA ARG 10 1.060 14.866 15.842 84 HB2 ARG 10 HB2 ARG 10 0.842 12.171 17.195 85 HB3 ARG 10 HB3 ARG 10 2.278 12.821 16.416 86 HG2 ARG 10 HG2 ARG 10 1.477 14.750 18.285 87 HG3 ARG 10 HG3 ARG 10 1.338 13.188 19.096 88 HD2 ARG 10 HD2 ARG 10 3.684 12.738 18.094 89 HD3 ARG 10 HD3 ARG 10 3.751 14.488 17.891 90 HE ARG 10 HE ARG 10 3.009 14.114 20.496 91 HH11 ARG 10 HH11 ARG 10 5.681 13.102 18.508 92 HH12 ARG 10 HH12 ARG 10 6.809 13.051 19.822 93 HH21 ARG 10 HH21 ARG 10 4.483 14.049 22.235 94 HH22 ARG 10 HH22 ARG 10 6.127 13.588 21.942 95 H CYS 11 H CYS 11 1.945 13.597 14.046 96 HA CYS 11 HA CYS 11 0.083 11.762 12.752 97 HB2 CYS 11 HB2 CYS 11 0.952 14.409 11.611 98 HB3 CYS 11 HB3 CYS 11 0.445 13.081 10.573 99 H VAL 12 H VAL 12 1.120 10.123 11.810 100 HA VAL 12 HA VAL 12 3.893 10.495 10.930 101 HB VAL 12 HB VAL 12 4.348 8.149 11.887 102 HG11 VAL 12 HG11 VAL 12 5.046 9.081 14.036 103 HG12 VAL 12 HG12 VAL 12 5.408 10.189 12.712 104 HG13 VAL 12 HG13 VAL 12 4.023 10.490 13.761 105 HG21 VAL 12 HG21 VAL 12 2.018 8.948 13.631 106 HG22 VAL 12 HG22 VAL 12 2.018 7.632 12.457 107 HG23 VAL 12 HG23 VAL 12 3.067 7.551 13.871 108 H THR 13 H THR 13 4.600 9.010 9.341 109 HA THR 13 HA THR 13 2.410 7.913 7.758 110 HB THR 13 HB THR 13 5.338 8.250 7.082 111 HG1 THR 13 HG1 THR 13 4.319 10.239 7.133 112 HG21 THR 13 HG21 THR 13 4.508 6.425 5.792 113 HG22 THR 13 HG22 THR 13 4.518 7.836 4.734 114 HG23 THR 13 HG23 THR 13 3.004 7.275 5.442 115 H TYR 14 H TYR 14 2.031 5.796 7.483 116 HA TYR 14 HA TYR 14 4.014 3.891 8.541 117 HB2 TYR 14 HB2 TYR 14 1.104 4.137 9.063 118 HB3 TYR 14 HB3 TYR 14 1.731 2.506 8.860 119 HD1 TYR 14 HD1 TYR 14 2.389 5.651 10.756 120 HD2 TYR 14 HD2 TYR 14 2.652 1.404 10.685 121 HE1 TYR 14 HE1 TYR 14 3.164 5.665 13.091 122 HE2 TYR 14 HE2 TYR 14 3.427 1.407 13.019 123 HH TYR 14 HH TYR 14 3.621 4.406 14.887 124 H CYS 15 H CYS 15 4.105 1.835 7.523 125 HA CYS 15 HA CYS 15 2.746 1.636 4.928 126 HB2 CYS 15 HB2 CYS 15 5.704 1.209 5.407 127 HB3 CYS 15 HB3 CYS 15 4.862 0.810 3.912 128 H ARG 16 H ARG 16 2.472 -0.492 4.139 129 HA ARG 16 HA ARG 16 1.761 -2.411 5.990 130 HB2 ARG 16 HB2 ARG 16 1.851 -4.028 4.072 131 HB3 ARG 16 HB3 ARG 16 0.931 -2.564 3.754 132 HG2 ARG 16 HG2 ARG 16 2.137 -2.258 1.927 133 HG3 ARG 16 HG3 ARG 16 3.561 -2.021 2.942 134 HD2 ARG 16 HD2 ARG 16 3.542 -4.663 2.967 135 HD3 ARG 16 HD3 ARG 16 2.655 -4.438 1.460 136 HE ARG 16 HE ARG 16 4.826 -2.832 1.177 137 HH11 ARG 16 HH11 ARG 16 4.387 -6.194 1.968 138 HH12 ARG 16 HH12 ARG 16 5.887 -6.691 1.258 139 HH21 ARG 16 HH21 ARG 16 6.803 -3.474 0.239 140 HH22 ARG 16 HH22 ARG 16 7.261 -5.143 0.275 141 H GLY 17 H GLY 17 4.865 -1.894 4.414 142 HA2 GLY 17 HA2 GLY 17 6.001 -4.318 5.527 143 HA3 GLY 17 HA3 GLY 17 6.843 -3.115 4.559 144 H ARG 18 H ARG 18 5.128 -3.084 7.688 145 HA ARG 18 HA ARG 18 7.319 -1.489 8.795 146 HB2 ARG 18 HB2 ARG 18 5.094 -0.584 9.129 147 HB3 ARG 18 HB3 ARG 18 4.554 -2.093 9.853 148 HG2 ARG 18 HG2 ARG 18 4.914 -0.571 11.622 149 HG3 ARG 18 HG3 ARG 18 6.255 -1.717 11.659 150 HD2 ARG 18 HD2 ARG 18 7.356 0.292 11.913 151 HD3 ARG 18 HD3 ARG 18 7.448 0.053 10.169 152 HE ARG 18 HE ARG 18 5.168 1.498 10.525 153 HH11 ARG 18 HH11 ARG 18 8.497 1.914 11.452 154 HH12 ARG 18 HH12 ARG 18 8.429 3.645 11.405 155 HH21 ARG 18 HH21 ARG 18 5.065 3.775 10.459 156 HH22 ARG 18 HH22 ARG 18 6.477 4.703 10.842 157 HN1 NH2 19 H1 NH2 19 8.931 -2.808 9.433 158 HN2 NH2 19 H2 NH2 19 8.806 -4.132 10.505 Start of MODEL 13 1 H PCA 1 H PCA 1 1.625 -0.115 -0.418 2 HA PCA 1 HA PCA 1 0.719 1.940 -0.422 3 HB2 PCA 1 HB2 PCA 1 -1.835 1.736 0.669 4 HB3 PCA 1 HB3 PCA 1 -1.510 1.202 -0.990 5 HG2 PCA 1 HG2 PCA 1 -1.508 -0.495 1.563 6 HG3 PCA 1 HG3 PCA 1 -2.251 -0.875 -0.007 7 H CYS 2 H CYS 2 0.894 3.489 0.977 8 HA CYS 2 HA CYS 2 1.369 2.757 3.789 9 HB2 CYS 2 HB2 CYS 2 2.465 5.091 2.205 10 HB3 CYS 2 HB3 CYS 2 2.828 4.739 3.891 11 H ARG 3 H ARG 3 0.241 3.717 5.379 12 HA ARG 3 HA ARG 3 -1.556 5.931 4.635 13 HB2 ARG 3 HB2 ARG 3 -3.158 5.026 6.308 14 HB3 ARG 3 HB3 ARG 3 -2.883 3.943 4.950 15 HG2 ARG 3 HG2 ARG 3 -1.498 2.520 6.263 16 HG3 ARG 3 HG3 ARG 3 -1.482 3.676 7.597 17 HD2 ARG 3 HD2 ARG 3 -4.060 3.372 7.550 18 HD3 ARG 3 HD3 ARG 3 -3.695 1.894 6.659 19 HE ARG 3 HE ARG 3 -2.125 1.992 8.992 20 HH11 ARG 3 HH11 ARG 3 -5.427 1.554 7.979 21 HH12 ARG 3 HH12 ARG 3 -5.852 0.573 9.343 22 HH21 ARG 3 HH21 ARG 3 -2.672 0.701 10.790 23 HH22 ARG 3 HH22 ARG 3 -4.285 0.089 10.942 24 H ARG 4 H ARG 4 -1.894 7.555 6.158 25 HA ARG 4 HA ARG 4 0.226 7.778 8.153 26 HB2 ARG 4 HB2 ARG 4 -0.536 9.590 6.389 27 HB3 ARG 4 HB3 ARG 4 -1.736 9.967 7.618 28 HG2 ARG 4 HG2 ARG 4 0.189 10.181 9.243 29 HG3 ARG 4 HG3 ARG 4 1.254 10.122 7.837 30 HD2 ARG 4 HD2 ARG 4 -1.002 12.095 8.142 31 HD3 ARG 4 HD3 ARG 4 0.657 12.427 8.641 32 HE ARG 4 HE ARG 4 0.960 11.681 6.075 33 HH11 ARG 4 HH11 ARG 4 -1.157 13.970 7.624 34 HH12 ARG 4 HH12 ARG 4 -1.238 15.022 6.249 35 HH21 ARG 4 HH21 ARG 4 0.860 13.058 4.259 36 HH22 ARG 4 HH22 ARG 4 -0.091 14.501 4.335 37 H LEU 5 H LEU 5 -0.107 7.613 10.278 38 HA LEU 5 HA LEU 5 -2.891 7.449 11.224 39 HB2 LEU 5 HB2 LEU 5 -0.440 6.253 12.504 40 HB3 LEU 5 HB3 LEU 5 -2.116 6.006 12.989 41 HG LEU 5 HG LEU 5 -0.802 5.004 10.466 42 HD11 LEU 5 HD11 LEU 5 -1.076 2.827 11.398 43 HD12 LEU 5 HD12 LEU 5 -1.978 3.465 12.772 44 HD13 LEU 5 HD13 LEU 5 -0.260 3.826 12.601 45 HD21 LEU 5 HD21 LEU 5 -2.821 4.865 9.562 46 HD22 LEU 5 HD22 LEU 5 -3.546 5.572 11.005 47 HD23 LEU 5 HD23 LEU 5 -3.330 3.825 10.892 48 H CYS 6 H CYS 6 -3.476 9.289 12.169 49 HA CYS 6 HA CYS 6 -1.493 10.827 13.681 50 HB2 CYS 6 HB2 CYS 6 -4.270 11.585 12.749 51 HB3 CYS 6 HB3 CYS 6 -3.163 12.649 13.609 52 H TYR 7 H TYR 7 -1.528 10.946 15.836 53 HA TYR 7 HA TYR 7 -3.960 10.499 17.333 54 HB2 TYR 7 HB2 TYR 7 -3.172 8.202 16.980 55 HB3 TYR 7 HB3 TYR 7 -1.602 8.629 17.650 56 HD1 TYR 7 HD1 TYR 7 -1.486 7.234 19.537 57 HD2 TYR 7 HD2 TYR 7 -4.940 9.641 18.925 58 HE1 TYR 7 HE1 TYR 7 -2.285 6.647 21.788 59 HE2 TYR 7 HE2 TYR 7 -5.749 9.062 21.174 60 HH TYR 7 HH TYR 7 -4.976 6.652 22.844 61 H LYS 8 H LYS 8 -3.968 11.700 19.129 62 HA LYS 8 HA LYS 8 -3.289 13.074 20.811 63 HB2 LYS 8 HB2 LYS 8 -0.534 11.885 20.510 64 HB3 LYS 8 HB3 LYS 8 -1.242 12.616 21.943 65 HG2 LYS 8 HG2 LYS 8 -2.998 10.635 21.563 66 HG3 LYS 8 HG3 LYS 8 -1.566 9.897 20.841 67 HD2 LYS 8 HD2 LYS 8 -1.361 9.244 23.043 68 HD3 LYS 8 HD3 LYS 8 -0.391 10.719 23.023 69 HE2 LYS 8 HE2 LYS 8 -2.046 11.960 24.106 70 HE3 LYS 8 HE3 LYS 8 -3.306 10.788 23.723 71 HZ1 LYS 8 HZ1 LYS 8 -2.069 10.950 26.089 72 HZ2 LYS 8 HZ2 LYS 8 -1.133 9.762 25.333 73 HZ3 LYS 8 HZ3 LYS 8 -2.803 9.544 25.500 74 H GLN 9 H GLN 9 -3.529 14.437 18.638 75 HA GLN 9 HA GLN 9 -2.836 16.208 17.378 76 HB2 GLN 9 HB2 GLN 9 -0.960 16.824 19.651 77 HB3 GLN 9 HB3 GLN 9 -1.766 17.953 18.571 78 HG2 GLN 9 HG2 GLN 9 -3.917 17.379 19.572 79 HG3 GLN 9 HG3 GLN 9 -3.111 16.243 20.652 80 HE21 GLN 9 HE21 GLN 9 -3.469 17.167 22.580 81 HE22 GLN 9 HE22 GLN 9 -2.944 18.751 23.026 82 H ARG 10 H ARG 10 -1.423 13.745 16.934 83 HA ARG 10 HA ARG 10 1.066 14.857 15.845 84 HB2 ARG 10 HB2 ARG 10 0.831 12.161 17.193 85 HB3 ARG 10 HB3 ARG 10 2.273 12.807 16.419 86 HG2 ARG 10 HG2 ARG 10 1.498 14.742 18.279 87 HG3 ARG 10 HG3 ARG 10 1.306 13.188 19.095 88 HD2 ARG 10 HD2 ARG 10 3.665 12.708 18.053 89 HD3 ARG 10 HD3 ARG 10 3.762 14.467 17.986 90 HE ARG 10 HE ARG 10 3.863 12.807 20.338 91 HH11 ARG 10 HH11 ARG 10 3.224 15.991 19.084 92 HH12 ARG 10 HH12 ARG 10 3.537 16.789 20.589 93 HH21 ARG 10 HH21 ARG 10 4.277 13.846 22.326 94 HH22 ARG 10 HH22 ARG 10 4.137 15.569 22.432 95 H CYS 11 H CYS 11 1.949 13.589 14.049 96 HA CYS 11 HA CYS 11 0.084 11.762 12.748 97 HB2 CYS 11 HB2 CYS 11 0.965 14.408 11.608 98 HB3 CYS 11 HB3 CYS 11 0.442 13.082 10.573 99 H VAL 12 H VAL 12 1.124 10.121 11.812 100 HA VAL 12 HA VAL 12 3.896 10.492 10.932 101 HB VAL 12 HB VAL 12 4.349 8.145 11.887 102 HG11 VAL 12 HG11 VAL 12 5.050 9.074 14.034 103 HG12 VAL 12 HG12 VAL 12 5.407 10.188 12.713 104 HG13 VAL 12 HG13 VAL 12 4.023 10.482 13.767 105 HG21 VAL 12 HG21 VAL 12 1.997 8.945 13.600 106 HG22 VAL 12 HG22 VAL 12 2.040 7.600 12.460 107 HG23 VAL 12 HG23 VAL 12 3.066 7.574 13.893 108 H THR 13 H THR 13 4.602 9.010 9.340 109 HA THR 13 HA THR 13 2.412 7.914 7.757 110 HB THR 13 HB THR 13 5.339 8.256 7.079 111 HG1 THR 13 HG1 THR 13 4.554 10.249 6.915 112 HG21 THR 13 HG21 THR 13 4.650 6.495 5.715 113 HG22 THR 13 HG22 THR 13 4.367 7.914 4.707 114 HG23 THR 13 HG23 THR 13 3.019 7.142 5.539 115 H TYR 14 H TYR 14 2.029 5.797 7.492 116 HA TYR 14 HA TYR 14 4.015 3.894 8.547 117 HB2 TYR 14 HB2 TYR 14 1.101 4.132 9.051 118 HB3 TYR 14 HB3 TYR 14 1.735 2.502 8.852 119 HD1 TYR 14 HD1 TYR 14 2.533 5.653 10.700 120 HD2 TYR 14 HD2 TYR 14 2.481 1.400 10.737 121 HE1 TYR 14 HE1 TYR 14 3.293 5.671 13.039 122 HE2 TYR 14 HE2 TYR 14 3.241 1.405 13.076 123 HH TYR 14 HH TYR 14 4.666 3.786 14.542 124 H CYS 15 H CYS 15 4.162 1.868 7.506 125 HA CYS 15 HA CYS 15 2.789 1.646 4.920 126 HB2 CYS 15 HB2 CYS 15 5.757 1.278 5.380 127 HB3 CYS 15 HB3 CYS 15 4.914 0.873 3.887 128 H ARG 16 H ARG 16 2.506 -0.474 4.149 129 HA ARG 16 HA ARG 16 1.901 -2.417 6.020 130 HB2 ARG 16 HB2 ARG 16 2.015 -4.017 4.034 131 HB3 ARG 16 HB3 ARG 16 0.925 -2.646 3.890 132 HG2 ARG 16 HG2 ARG 16 2.204 -1.616 2.296 133 HG3 ARG 16 HG3 ARG 16 3.696 -2.385 2.842 134 HD2 ARG 16 HD2 ARG 16 1.436 -3.841 1.480 135 HD3 ARG 16 HD3 ARG 16 2.855 -3.212 0.643 136 HE ARG 16 HE ARG 16 3.792 -4.808 2.701 137 HH11 ARG 16 HH11 ARG 16 1.856 -5.184 -0.168 138 HH12 ARG 16 HH12 ARG 16 2.332 -6.829 -0.430 139 HH21 ARG 16 HH21 ARG 16 4.427 -6.973 2.366 140 HH22 ARG 16 HH22 ARG 16 3.794 -7.845 1.011 141 H GLY 17 H GLY 17 4.912 -1.850 4.289 142 HA2 GLY 17 HA2 GLY 17 6.182 -4.275 5.060 143 HA3 GLY 17 HA3 GLY 17 6.984 -2.832 4.458 144 H ARG 18 H ARG 18 6.835 -0.950 6.179 145 HA ARG 18 HA ARG 18 7.757 -0.168 8.111 146 HB2 ARG 18 HB2 ARG 18 5.472 -1.160 8.813 147 HB3 ARG 18 HB3 ARG 18 6.421 -2.457 9.527 148 HG2 ARG 18 HG2 ARG 18 7.707 -0.478 10.661 149 HG3 ARG 18 HG3 ARG 18 6.216 0.403 10.322 150 HD2 ARG 18 HD2 ARG 18 6.582 -2.065 12.000 151 HD3 ARG 18 HD3 ARG 18 5.983 -0.485 12.503 152 HE ARG 18 HE ARG 18 4.222 -1.360 10.584 153 HH11 ARG 18 HH11 ARG 18 5.370 -2.519 13.659 154 HH12 ARG 18 HH12 ARG 18 3.897 -3.348 14.043 155 HH21 ARG 18 HH21 ARG 18 2.278 -2.445 11.078 156 HH22 ARG 18 HH22 ARG 18 2.140 -3.305 12.574 157 HN1 NH2 19 H1 NH2 19 9.505 -1.755 6.701 158 HN2 NH2 19 H2 NH2 19 10.526 -2.644 7.741 Start of MODEL 14 1 H PCA 1 H PCA 1 1.678 0.028 -0.525 2 HA PCA 1 HA PCA 1 0.711 2.055 -0.478 3 HB2 PCA 1 HB2 PCA 1 -1.832 1.748 0.615 4 HB3 PCA 1 HB3 PCA 1 -1.497 1.264 -1.056 5 HG2 PCA 1 HG2 PCA 1 -1.435 -0.492 1.457 6 HG3 PCA 1 HG3 PCA 1 -2.171 -0.858 -0.120 7 H CYS 2 H CYS 2 0.904 3.563 0.947 8 HA CYS 2 HA CYS 2 1.368 2.784 3.747 9 HB2 CYS 2 HB2 CYS 2 2.476 5.123 2.180 10 HB3 CYS 2 HB3 CYS 2 2.803 4.800 3.879 11 H ARG 3 H ARG 3 0.248 3.731 5.355 12 HA ARG 3 HA ARG 3 -1.568 5.938 4.635 13 HB2 ARG 3 HB2 ARG 3 -3.079 4.974 6.444 14 HB3 ARG 3 HB3 ARG 3 -2.972 4.068 4.940 15 HG2 ARG 3 HG2 ARG 3 -1.816 2.338 5.901 16 HG3 ARG 3 HG3 ARG 3 -1.149 3.353 7.182 17 HD2 ARG 3 HD2 ARG 3 -3.221 3.388 8.346 18 HD3 ARG 3 HD3 ARG 3 -4.072 2.666 6.981 19 HE ARG 3 HE ARG 3 -2.514 1.297 8.982 20 HH11 ARG 3 HH11 ARG 3 -3.852 1.152 5.772 21 HH12 ARG 3 HH12 ARG 3 -3.849 -0.579 5.707 22 HH21 ARG 3 HH21 ARG 3 -2.504 -0.983 8.910 23 HH22 ARG 3 HH22 ARG 3 -3.082 -1.793 7.494 24 H ARG 4 H ARG 4 -1.886 7.565 6.150 25 HA ARG 4 HA ARG 4 0.232 7.779 8.147 26 HB2 ARG 4 HB2 ARG 4 -0.537 9.595 6.388 27 HB3 ARG 4 HB3 ARG 4 -1.729 9.970 7.625 28 HG2 ARG 4 HG2 ARG 4 0.196 10.185 9.242 29 HG3 ARG 4 HG3 ARG 4 1.262 10.113 7.837 30 HD2 ARG 4 HD2 ARG 4 -0.984 12.098 8.116 31 HD3 ARG 4 HD3 ARG 4 0.667 12.425 8.642 32 HE ARG 4 HE ARG 4 1.008 11.671 6.081 33 HH11 ARG 4 HH11 ARG 4 -1.116 13.977 7.594 34 HH12 ARG 4 HH12 ARG 4 -1.168 15.029 6.218 35 HH21 ARG 4 HH21 ARG 4 0.948 13.047 4.263 36 HH22 ARG 4 HH22 ARG 4 0.006 14.498 4.323 37 H LEU 5 H LEU 5 -0.099 7.619 10.275 38 HA LEU 5 HA LEU 5 -2.883 7.446 11.222 39 HB2 LEU 5 HB2 LEU 5 -0.426 6.252 12.493 40 HB3 LEU 5 HB3 LEU 5 -2.099 6.009 12.991 41 HG LEU 5 HG LEU 5 -0.792 4.993 10.468 42 HD11 LEU 5 HD11 LEU 5 -0.140 3.623 12.262 43 HD12 LEU 5 HD12 LEU 5 -1.500 2.788 11.513 44 HD13 LEU 5 HD13 LEU 5 -1.737 3.694 13.008 45 HD21 LEU 5 HD21 LEU 5 -2.816 4.939 9.558 46 HD22 LEU 5 HD22 LEU 5 -3.552 5.552 11.039 47 HD23 LEU 5 HD23 LEU 5 -3.309 3.817 10.826 48 H CYS 6 H CYS 6 -3.472 9.284 12.168 49 HA CYS 6 HA CYS 6 -1.490 10.825 13.681 50 HB2 CYS 6 HB2 CYS 6 -4.270 11.576 12.749 51 HB3 CYS 6 HB3 CYS 6 -3.167 12.643 13.612 52 H TYR 7 H TYR 7 -1.525 10.944 15.834 53 HA TYR 7 HA TYR 7 -3.953 10.489 17.334 54 HB2 TYR 7 HB2 TYR 7 -3.153 8.195 16.976 55 HB3 TYR 7 HB3 TYR 7 -1.589 8.628 17.655 56 HD1 TYR 7 HD1 TYR 7 -1.476 7.228 19.537 57 HD2 TYR 7 HD2 TYR 7 -4.934 9.627 18.917 58 HE1 TYR 7 HE1 TYR 7 -2.284 6.634 21.783 59 HE2 TYR 7 HE2 TYR 7 -5.750 9.042 21.163 60 HH TYR 7 HH TYR 7 -3.915 6.846 23.269 61 H LYS 8 H LYS 8 -3.965 11.691 19.129 62 HA LYS 8 HA LYS 8 -3.289 13.067 20.811 63 HB2 LYS 8 HB2 LYS 8 -0.533 11.880 20.508 64 HB3 LYS 8 HB3 LYS 8 -1.238 12.617 21.941 65 HG2 LYS 8 HG2 LYS 8 -2.994 10.641 21.589 66 HG3 LYS 8 HG3 LYS 8 -1.581 9.897 20.838 67 HD2 LYS 8 HD2 LYS 8 -0.444 9.751 22.801 68 HD3 LYS 8 HD3 LYS 8 -1.162 11.228 23.449 69 HE2 LYS 8 HE2 LYS 8 -3.349 9.740 23.430 70 HE3 LYS 8 HE3 LYS 8 -2.170 8.431 23.512 71 HZ1 LYS 8 HZ1 LYS 8 -3.081 10.076 25.585 72 HZ2 LYS 8 HZ2 LYS 8 -1.433 10.390 25.366 73 HZ3 LYS 8 HZ3 LYS 8 -1.961 8.810 25.667 74 H GLN 9 H GLN 9 -3.533 14.431 18.638 75 HA GLN 9 HA GLN 9 -2.845 16.203 17.378 76 HB2 GLN 9 HB2 GLN 9 -0.967 16.823 19.648 77 HB3 GLN 9 HB3 GLN 9 -1.781 17.950 18.571 78 HG2 GLN 9 HG2 GLN 9 -3.936 16.869 19.637 79 HG3 GLN 9 HG3 GLN 9 -2.815 16.512 20.950 80 HE21 GLN 9 HE21 GLN 9 -2.396 18.056 22.380 81 HE22 GLN 9 HE22 GLN 9 -2.844 19.717 22.223 82 H ARG 10 H ARG 10 -1.427 13.743 16.932 83 HA ARG 10 HA ARG 10 1.060 14.862 15.843 84 HB2 ARG 10 HB2 ARG 10 0.830 12.163 17.190 85 HB3 ARG 10 HB3 ARG 10 2.271 12.813 16.416 86 HG2 ARG 10 HG2 ARG 10 1.491 14.745 18.278 87 HG3 ARG 10 HG3 ARG 10 1.307 13.190 19.093 88 HD2 ARG 10 HD2 ARG 10 3.670 12.733 18.023 89 HD3 ARG 10 HD3 ARG 10 3.753 14.494 18.004 90 HE ARG 10 HE ARG 10 3.878 12.773 20.307 91 HH11 ARG 10 HH11 ARG 10 3.177 15.980 19.149 92 HH12 ARG 10 HH12 ARG 10 3.475 16.738 20.679 93 HH21 ARG 10 HH21 ARG 10 4.272 13.759 22.325 94 HH22 ARG 10 HH22 ARG 10 4.099 15.474 22.485 95 H CYS 11 H CYS 11 1.945 13.594 14.045 96 HA CYS 11 HA CYS 11 0.082 11.765 12.745 97 HB2 CYS 11 HB2 CYS 11 0.956 14.415 11.611 98 HB3 CYS 11 HB3 CYS 11 0.447 13.089 10.570 99 H VAL 12 H VAL 12 1.125 10.124 11.815 100 HA VAL 12 HA VAL 12 3.896 10.499 10.931 101 HB VAL 12 HB VAL 12 4.352 8.153 11.889 102 HG11 VAL 12 HG11 VAL 12 4.021 10.482 13.779 103 HG12 VAL 12 HG12 VAL 12 5.071 9.084 14.023 104 HG13 VAL 12 HG13 VAL 12 5.396 10.215 12.708 105 HG21 VAL 12 HG21 VAL 12 3.074 7.578 13.893 106 HG22 VAL 12 HG22 VAL 12 2.005 8.952 13.611 107 HG23 VAL 12 HG23 VAL 12 2.041 7.613 12.464 108 H THR 13 H THR 13 4.603 9.014 9.342 109 HA THR 13 HA THR 13 2.415 7.919 7.757 110 HB THR 13 HB THR 13 5.347 8.240 7.090 111 HG1 THR 13 HG1 THR 13 4.590 9.967 5.820 112 HG21 THR 13 HG21 THR 13 4.502 7.845 4.733 113 HG22 THR 13 HG22 THR 13 3.013 7.247 5.465 114 HG23 THR 13 HG23 THR 13 4.543 6.430 5.785 115 H TYR 14 H TYR 14 2.025 5.804 7.487 116 HA TYR 14 HA TYR 14 3.990 3.893 8.572 117 HB2 TYR 14 HB2 TYR 14 1.068 4.145 9.031 118 HB3 TYR 14 HB3 TYR 14 1.698 2.511 8.842 119 HD1 TYR 14 HD1 TYR 14 2.587 5.656 10.668 120 HD2 TYR 14 HD2 TYR 14 2.308 1.412 10.770 121 HE1 TYR 14 HE1 TYR 14 3.311 5.670 13.019 122 HE2 TYR 14 HE2 TYR 14 3.031 1.414 13.121 123 HH TYR 14 HH TYR 14 4.517 3.883 14.583 124 H CYS 15 H CYS 15 4.188 1.894 7.517 125 HA CYS 15 HA CYS 15 2.811 1.628 4.939 126 HB2 CYS 15 HB2 CYS 15 5.795 1.332 5.349 127 HB3 CYS 15 HB3 CYS 15 4.932 0.974 3.857 128 H ARG 16 H ARG 16 2.438 -0.466 4.265 129 HA ARG 16 HA ARG 16 2.062 -2.434 6.167 130 HB2 ARG 16 HB2 ARG 16 2.002 -4.018 4.166 131 HB3 ARG 16 HB3 ARG 16 0.880 -2.663 4.143 132 HG2 ARG 16 HG2 ARG 16 1.994 -1.591 2.447 133 HG3 ARG 16 HG3 ARG 16 3.533 -2.371 2.820 134 HD2 ARG 16 HD2 ARG 16 2.612 -4.507 1.994 135 HD3 ARG 16 HD3 ARG 16 1.122 -3.671 1.559 136 HE ARG 16 HE ARG 16 2.178 -2.809 -0.288 137 HH11 ARG 16 HH11 ARG 16 4.543 -4.175 1.871 138 HH12 ARG 16 HH12 ARG 16 5.847 -4.036 0.739 139 HH21 ARG 16 HH21 ARG 16 3.888 -2.620 -1.786 140 HH22 ARG 16 HH22 ARG 16 5.474 -3.151 -1.340 141 H GLY 17 H GLY 17 4.874 -1.794 4.152 142 HA2 GLY 17 HA2 GLY 17 6.254 -4.084 5.391 143 HA3 GLY 17 HA3 GLY 17 6.739 -3.298 3.896 144 H ARG 18 H ARG 18 5.914 -1.903 7.056 145 HA ARG 18 HA ARG 18 7.857 0.058 7.055 146 HB2 ARG 18 HB2 ARG 18 5.857 -0.508 8.712 147 HB3 ARG 18 HB3 ARG 18 7.159 -1.218 9.657 148 HG2 ARG 18 HG2 ARG 18 7.218 0.869 10.522 149 HG3 ARG 18 HG3 ARG 18 8.283 1.137 9.140 150 HD2 ARG 18 HD2 ARG 18 6.195 1.816 7.859 151 HD3 ARG 18 HD3 ARG 18 5.376 1.849 9.420 152 HE ARG 18 HE ARG 18 7.221 3.788 8.398 153 HH11 ARG 18 HH11 ARG 18 5.920 2.354 11.293 154 HH12 ARG 18 HH12 ARG 18 6.259 3.734 12.285 155 HH21 ARG 18 HH21 ARG 18 7.672 5.610 9.695 156 HH22 ARG 18 HH22 ARG 18 7.254 5.585 11.374 157 HN1 NH2 19 H1 NH2 19 8.035 -3.139 8.623 158 HN2 NH2 19 H2 NH2 19 9.736 -3.247 8.725 Start of MODEL 15 1 H PCA 1 H PCA 1 1.629 -0.084 -0.454 2 HA PCA 1 HA PCA 1 0.742 1.979 -0.448 3 HB2 PCA 1 HB2 PCA 1 -1.817 1.791 0.636 4 HB3 PCA 1 HB3 PCA 1 -1.493 1.263 -1.025 5 HG2 PCA 1 HG2 PCA 1 -1.511 -0.447 1.520 6 HG3 PCA 1 HG3 PCA 1 -2.254 -0.814 -0.053 7 H CYS 2 H CYS 2 0.893 3.528 0.964 8 HA CYS 2 HA CYS 2 1.376 2.776 3.768 9 HB2 CYS 2 HB2 CYS 2 2.464 5.120 2.195 10 HB3 CYS 2 HB3 CYS 2 2.822 4.771 3.883 11 H ARG 3 H ARG 3 0.247 3.721 5.367 12 HA ARG 3 HA ARG 3 -1.564 5.930 4.639 13 HB2 ARG 3 HB2 ARG 3 -3.094 4.978 6.426 14 HB3 ARG 3 HB3 ARG 3 -2.957 4.041 4.944 15 HG2 ARG 3 HG2 ARG 3 -1.315 2.575 6.077 16 HG3 ARG 3 HG3 ARG 3 -1.602 3.472 7.570 17 HD2 ARG 3 HD2 ARG 3 -3.835 2.736 7.703 18 HD3 ARG 3 HD3 ARG 3 -3.833 2.176 6.032 19 HE ARG 3 HE ARG 3 -1.915 0.804 7.647 20 HH11 ARG 3 HH11 ARG 3 -5.282 0.941 6.771 21 HH12 ARG 3 HH12 ARG 3 -5.580 -0.726 7.135 22 HH21 ARG 3 HH21 ARG 3 -2.295 -1.393 8.130 23 HH22 ARG 3 HH22 ARG 3 -3.879 -2.053 7.910 24 H ARG 4 H ARG 4 -1.878 7.561 6.148 25 HA ARG 4 HA ARG 4 0.235 7.777 8.148 26 HB2 ARG 4 HB2 ARG 4 -0.534 9.591 6.386 27 HB3 ARG 4 HB3 ARG 4 -1.727 9.967 7.623 28 HG2 ARG 4 HG2 ARG 4 0.200 10.184 9.239 29 HG3 ARG 4 HG3 ARG 4 1.265 10.111 7.834 30 HD2 ARG 4 HD2 ARG 4 -0.981 12.096 8.106 31 HD3 ARG 4 HD3 ARG 4 0.666 12.423 8.638 32 HE ARG 4 HE ARG 4 1.023 11.670 6.082 33 HH11 ARG 4 HH11 ARG 4 -1.121 13.968 7.577 34 HH12 ARG 4 HH12 ARG 4 -1.171 15.017 6.199 35 HH21 ARG 4 HH21 ARG 4 0.966 13.041 4.260 36 HH22 ARG 4 HH22 ARG 4 0.016 14.488 4.312 37 H LEU 5 H LEU 5 -0.097 7.615 10.275 38 HA LEU 5 HA LEU 5 -2.882 7.446 11.221 39 HB2 LEU 5 HB2 LEU 5 -0.427 6.252 12.497 40 HB3 LEU 5 HB3 LEU 5 -2.102 6.006 12.988 41 HG LEU 5 HG LEU 5 -0.816 5.013 10.446 42 HD11 LEU 5 HD11 LEU 5 -0.947 2.853 11.375 43 HD12 LEU 5 HD12 LEU 5 -1.947 3.406 12.718 44 HD13 LEU 5 HD13 LEU 5 -0.249 3.873 12.635 45 HD21 LEU 5 HD21 LEU 5 -3.539 5.569 11.015 46 HD22 LEU 5 HD22 LEU 5 -3.336 3.817 10.980 47 HD23 LEU 5 HD23 LEU 5 -2.849 4.791 9.591 48 H CYS 6 H CYS 6 -3.470 9.284 12.166 49 HA CYS 6 HA CYS 6 -1.488 10.825 13.678 50 HB2 CYS 6 HB2 CYS 6 -4.269 11.578 12.750 51 HB3 CYS 6 HB3 CYS 6 -3.160 12.645 13.606 52 H TYR 7 H TYR 7 -1.524 10.946 15.832 53 HA TYR 7 HA TYR 7 -3.954 10.492 17.331 54 HB2 TYR 7 HB2 TYR 7 -3.155 8.198 16.975 55 HB3 TYR 7 HB3 TYR 7 -1.590 8.630 17.654 56 HD1 TYR 7 HD1 TYR 7 -1.474 7.237 19.540 57 HD2 TYR 7 HD2 TYR 7 -4.940 9.624 18.911 58 HE1 TYR 7 HE1 TYR 7 -2.283 6.645 21.787 59 HE2 TYR 7 HE2 TYR 7 -5.757 9.040 21.155 60 HH TYR 7 HH TYR 7 -5.481 7.407 22.849 61 H LYS 8 H LYS 8 -3.964 11.690 19.131 62 HA LYS 8 HA LYS 8 -3.288 13.066 20.811 63 HB2 LYS 8 HB2 LYS 8 -0.532 11.876 20.504 64 HB3 LYS 8 HB3 LYS 8 -1.232 12.618 21.938 65 HG2 LYS 8 HG2 LYS 8 -2.993 10.640 21.578 66 HG3 LYS 8 HG3 LYS 8 -1.568 9.894 20.850 67 HD2 LYS 8 HD2 LYS 8 -0.455 9.770 22.829 68 HD3 LYS 8 HD3 LYS 8 -1.188 11.247 23.457 69 HE2 LYS 8 HE2 LYS 8 -3.368 9.761 23.434 70 HE3 LYS 8 HE3 LYS 8 -2.197 8.445 23.509 71 HZ1 LYS 8 HZ1 LYS 8 -2.730 10.564 25.483 72 HZ2 LYS 8 HZ2 LYS 8 -1.212 9.818 25.439 73 HZ3 LYS 8 HZ3 LYS 8 -2.601 8.894 25.718 74 H GLN 9 H GLN 9 -3.533 14.431 18.638 75 HA GLN 9 HA GLN 9 -2.847 16.203 17.379 76 HB2 GLN 9 HB2 GLN 9 -0.968 16.825 19.649 77 HB3 GLN 9 HB3 GLN 9 -1.782 17.951 18.572 78 HG2 GLN 9 HG2 GLN 9 -2.967 16.338 20.807 79 HG3 GLN 9 HG3 GLN 9 -2.883 18.091 20.648 80 HE21 GLN 9 HE21 GLN 9 -3.731 18.425 18.058 81 HE22 GLN 9 HE22 GLN 9 -5.385 17.941 17.926 82 H ARG 10 H ARG 10 -1.426 13.744 16.934 83 HA ARG 10 HA ARG 10 1.058 14.864 15.841 84 HB2 ARG 10 HB2 ARG 10 0.835 12.168 17.192 85 HB3 ARG 10 HB3 ARG 10 2.273 12.817 16.417 86 HG2 ARG 10 HG2 ARG 10 1.416 14.726 18.313 87 HG3 ARG 10 HG3 ARG 10 1.380 13.145 19.097 88 HD2 ARG 10 HD2 ARG 10 3.722 12.849 18.011 89 HD3 ARG 10 HD3 ARG 10 3.687 14.606 17.878 90 HE ARG 10 HE ARG 10 3.037 14.104 20.480 91 HH11 ARG 10 HH11 ARG 10 5.696 13.260 18.399 92 HH12 ARG 10 HH12 ARG 10 6.855 13.204 19.686 93 HH21 ARG 10 HH21 ARG 10 4.553 14.032 22.183 94 HH22 ARG 10 HH22 ARG 10 6.204 13.642 21.838 95 H CYS 11 H CYS 11 1.943 13.595 14.045 96 HA CYS 11 HA CYS 11 0.082 11.761 12.749 97 HB2 CYS 11 HB2 CYS 11 0.947 14.413 11.615 98 HB3 CYS 11 HB3 CYS 11 0.451 13.085 10.571 99 H VAL 12 H VAL 12 1.124 10.120 11.817 100 HA VAL 12 HA VAL 12 3.897 10.495 10.936 101 HB VAL 12 HB VAL 12 4.350 8.149 11.891 102 HG11 VAL 12 HG11 VAL 12 5.400 10.201 12.714 103 HG12 VAL 12 HG12 VAL 12 4.020 10.479 13.780 104 HG13 VAL 12 HG13 VAL 12 5.061 9.078 14.030 105 HG21 VAL 12 HG21 VAL 12 2.027 8.946 13.642 106 HG22 VAL 12 HG22 VAL 12 2.013 7.640 12.457 107 HG23 VAL 12 HG23 VAL 12 3.069 7.541 13.866 108 H THR 13 H THR 13 4.605 9.014 9.344 109 HA THR 13 HA THR 13 2.417 7.923 7.754 110 HB THR 13 HB THR 13 5.353 8.239 7.094 111 HG1 THR 13 HG1 THR 13 4.391 10.239 7.113 112 HG21 THR 13 HG21 THR 13 3.032 7.401 5.350 113 HG22 THR 13 HG22 THR 13 4.381 6.383 5.854 114 HG23 THR 13 HG23 THR 13 4.663 7.752 4.780 115 H TYR 14 H TYR 14 2.025 5.809 7.483 116 HA TYR 14 HA TYR 14 3.990 3.892 8.555 117 HB2 TYR 14 HB2 TYR 14 1.077 4.157 9.054 118 HB3 TYR 14 HB3 TYR 14 1.695 2.521 8.855 119 HD1 TYR 14 HD1 TYR 14 2.453 5.665 10.726 120 HD2 TYR 14 HD2 TYR 14 2.495 1.410 10.719 121 HE1 TYR 14 HE1 TYR 14 3.209 5.674 13.066 122 HE2 TYR 14 HE2 TYR 14 3.251 1.408 13.060 123 HH TYR 14 HH TYR 14 3.724 4.447 14.840 124 H CYS 15 H CYS 15 4.069 1.830 7.542 125 HA CYS 15 HA CYS 15 2.717 1.623 4.946 126 HB2 CYS 15 HB2 CYS 15 5.682 1.224 5.405 127 HB3 CYS 15 HB3 CYS 15 4.832 0.834 3.912 128 H ARG 16 H ARG 16 2.447 -0.505 4.169 129 HA ARG 16 HA ARG 16 1.789 -2.432 6.031 130 HB2 ARG 16 HB2 ARG 16 1.966 -4.051 4.065 131 HB3 ARG 16 HB3 ARG 16 0.884 -2.680 3.872 132 HG2 ARG 16 HG2 ARG 16 2.225 -1.662 2.317 133 HG3 ARG 16 HG3 ARG 16 3.691 -2.442 2.913 134 HD2 ARG 16 HD2 ARG 16 3.209 -4.447 1.828 135 HD3 ARG 16 HD3 ARG 16 1.502 -4.046 1.647 136 HE ARG 16 HE ARG 16 2.003 -2.901 -0.277 137 HH11 ARG 16 HH11 ARG 16 4.940 -3.608 1.453 138 HH12 ARG 16 HH12 ARG 16 5.977 -3.105 0.160 139 HH21 ARG 16 HH21 ARG 16 3.358 -2.235 -1.988 140 HH22 ARG 16 HH22 ARG 16 5.077 -2.323 -1.796 141 H GLY 17 H GLY 17 4.857 -1.884 4.399 142 HA2 GLY 17 HA2 GLY 17 6.192 -4.242 4.955 143 HA3 GLY 17 HA3 GLY 17 6.966 -2.667 4.863 144 H ARG 18 H ARG 18 6.389 -1.289 6.950 145 HA ARG 18 HA ARG 18 7.614 -2.687 9.118 146 HB2 ARG 18 HB2 ARG 18 7.376 -0.562 10.337 147 HB3 ARG 18 HB3 ARG 18 8.078 -0.327 8.741 148 HG2 ARG 18 HG2 ARG 18 5.669 0.196 7.997 149 HG3 ARG 18 HG3 ARG 18 5.345 0.392 9.720 150 HD2 ARG 18 HD2 ARG 18 5.875 2.547 9.005 151 HD3 ARG 18 HD3 ARG 18 7.375 1.960 9.722 152 HE ARG 18 HE ARG 18 7.317 1.417 6.943 153 HH11 ARG 18 HH11 ARG 18 7.744 4.008 9.228 154 HH12 ARG 18 HH12 ARG 18 8.739 4.953 8.169 155 HH21 ARG 18 HH21 ARG 18 8.625 2.650 5.540 156 HH22 ARG 18 HH22 ARG 18 9.238 4.179 6.071 157 HN1 NH2 19 H1 NH2 19 4.346 -1.611 8.372 158 HN2 NH2 19 H2 NH2 19 3.535 -2.368 9.671 Start of MODEL 16 1 H PCA 1 H PCA 1 1.686 0.017 -0.497 2 HA PCA 1 HA PCA 1 0.667 2.018 -0.447 3 HB2 PCA 1 HB2 PCA 1 -1.860 1.645 0.665 4 HB3 PCA 1 HB3 PCA 1 -1.525 1.168 -1.008 5 HG2 PCA 1 HG2 PCA 1 -1.397 -0.582 1.507 6 HG3 PCA 1 HG3 PCA 1 -2.136 -0.969 -0.064 7 H CYS 2 H CYS 2 0.900 3.517 0.964 8 HA CYS 2 HA CYS 2 1.354 2.758 3.772 9 HB2 CYS 2 HB2 CYS 2 2.480 5.077 2.187 10 HB3 CYS 2 HB3 CYS 2 2.803 4.764 3.890 11 H ARG 3 H ARG 3 0.234 3.722 5.369 12 HA ARG 3 HA ARG 3 -1.557 5.942 4.631 13 HB2 ARG 3 HB2 ARG 3 -3.124 5.017 6.374 14 HB3 ARG 3 HB3 ARG 3 -2.941 4.027 4.932 15 HG2 ARG 3 HG2 ARG 3 -1.421 2.547 6.118 16 HG3 ARG 3 HG3 ARG 3 -1.550 3.555 7.560 17 HD2 ARG 3 HD2 ARG 3 -3.858 3.018 7.821 18 HD3 ARG 3 HD3 ARG 3 -3.910 2.227 6.246 19 HE ARG 3 HE ARG 3 -2.000 0.972 7.907 20 HH11 ARG 3 HH11 ARG 3 -5.438 1.301 7.462 21 HH12 ARG 3 HH12 ARG 3 -5.807 -0.242 8.157 22 HH21 ARG 3 HH21 ARG 3 -2.474 -1.062 8.824 23 HH22 ARG 3 HH22 ARG 3 -4.121 -1.585 8.931 24 H ARG 4 H ARG 4 -1.880 7.570 6.151 25 HA ARG 4 HA ARG 4 0.235 7.776 8.150 26 HB2 ARG 4 HB2 ARG 4 -0.529 9.596 6.390 27 HB3 ARG 4 HB3 ARG 4 -1.720 9.973 7.629 28 HG2 ARG 4 HG2 ARG 4 0.206 10.184 9.244 29 HG3 ARG 4 HG3 ARG 4 1.272 10.105 7.840 30 HD2 ARG 4 HD2 ARG 4 -0.967 12.098 8.092 31 HD3 ARG 4 HD3 ARG 4 0.673 12.422 8.653 32 HE ARG 4 HE ARG 4 1.066 11.667 6.099 33 HH11 ARG 4 HH11 ARG 4 -1.082 13.980 7.570 34 HH12 ARG 4 HH12 ARG 4 -1.102 15.031 6.193 35 HH21 ARG 4 HH21 ARG 4 1.048 13.044 4.281 36 HH22 ARG 4 HH22 ARG 4 0.109 14.498 4.323 37 H LEU 5 H LEU 5 -0.099 7.616 10.276 38 HA LEU 5 HA LEU 5 -2.883 7.449 11.221 39 HB2 LEU 5 HB2 LEU 5 -0.429 6.251 12.495 40 HB3 LEU 5 HB3 LEU 5 -2.103 6.010 12.990 41 HG LEU 5 HG LEU 5 -0.817 5.008 10.452 42 HD11 LEU 5 HD11 LEU 5 -0.094 3.529 12.041 43 HD12 LEU 5 HD12 LEU 5 -1.648 2.809 11.624 44 HD13 LEU 5 HD13 LEU 5 -1.493 3.789 13.081 45 HD21 LEU 5 HD21 LEU 5 -3.552 5.562 11.037 46 HD22 LEU 5 HD22 LEU 5 -3.334 3.816 10.931 47 HD23 LEU 5 HD23 LEU 5 -2.852 4.850 9.584 48 H CYS 6 H CYS 6 -3.471 9.288 12.165 49 HA CYS 6 HA CYS 6 -1.489 10.826 13.681 50 HB2 CYS 6 HB2 CYS 6 -4.267 11.584 12.749 51 HB3 CYS 6 HB3 CYS 6 -3.157 12.649 13.607 52 H TYR 7 H TYR 7 -1.525 10.940 15.835 53 HA TYR 7 HA TYR 7 -3.958 10.495 17.331 54 HB2 TYR 7 HB2 TYR 7 -3.171 8.198 16.972 55 HB3 TYR 7 HB3 TYR 7 -1.604 8.621 17.651 56 HD1 TYR 7 HD1 TYR 7 -1.497 7.223 19.535 57 HD2 TYR 7 HD2 TYR 7 -4.948 9.632 18.911 58 HE1 TYR 7 HE1 TYR 7 -2.308 6.632 21.781 59 HE2 TYR 7 HE2 TYR 7 -5.768 9.049 21.155 60 HH TYR 7 HH TYR 7 -5.388 7.027 22.786 61 H LYS 8 H LYS 8 -3.965 11.689 19.132 62 HA LYS 8 HA LYS 8 -3.285 13.060 20.816 63 HB2 LYS 8 HB2 LYS 8 -0.533 11.861 20.508 64 HB3 LYS 8 HB3 LYS 8 -1.232 12.601 21.943 65 HG2 LYS 8 HG2 LYS 8 -2.999 10.630 21.578 66 HG3 LYS 8 HG3 LYS 8 -1.577 9.881 20.847 67 HD2 LYS 8 HD2 LYS 8 -0.469 9.739 22.825 68 HD3 LYS 8 HD3 LYS 8 -1.186 11.224 23.456 69 HE2 LYS 8 HE2 LYS 8 -3.380 9.769 23.444 70 HE3 LYS 8 HE3 LYS 8 -2.230 8.434 23.500 71 HZ1 LYS 8 HZ1 LYS 8 -2.996 10.264 25.565 72 HZ2 LYS 8 HZ2 LYS 8 -1.316 10.165 25.390 73 HZ3 LYS 8 HZ3 LYS 8 -2.220 8.765 25.686 74 H GLN 9 H GLN 9 -3.524 14.429 18.647 75 HA GLN 9 HA GLN 9 -2.830 16.202 17.391 76 HB2 GLN 9 HB2 GLN 9 -0.950 16.810 19.663 77 HB3 GLN 9 HB3 GLN 9 -1.758 17.942 18.587 78 HG2 GLN 9 HG2 GLN 9 -3.130 16.215 20.634 79 HG3 GLN 9 HG3 GLN 9 -2.722 17.917 20.842 80 HE21 GLN 9 HE21 GLN 9 -3.752 19.460 19.457 81 HE22 GLN 9 HE22 GLN 9 -5.311 19.124 18.795 82 H ARG 10 H ARG 10 -1.421 13.739 16.937 83 HA ARG 10 HA ARG 10 1.070 14.851 15.851 84 HB2 ARG 10 HB2 ARG 10 0.830 12.149 17.190 85 HB3 ARG 10 HB3 ARG 10 2.273 12.795 16.418 86 HG2 ARG 10 HG2 ARG 10 1.499 14.723 18.286 87 HG3 ARG 10 HG3 ARG 10 1.311 13.167 19.095 88 HD2 ARG 10 HD2 ARG 10 3.539 13.939 19.487 89 HD3 ARG 10 HD3 ARG 10 3.621 12.587 18.359 90 HE ARG 10 HE ARG 10 4.525 14.001 16.818 91 HH11 ARG 10 HH11 ARG 10 2.864 15.893 19.222 92 HH12 ARG 10 HH12 ARG 10 3.388 17.413 18.576 93 HH21 ARG 10 HH21 ARG 10 5.223 15.996 15.959 94 HH22 ARG 10 HH22 ARG 10 4.730 17.470 16.720 95 H CYS 11 H CYS 11 1.949 13.586 14.050 96 HA CYS 11 HA CYS 11 0.083 11.765 12.745 97 HB2 CYS 11 HB2 CYS 11 0.963 14.413 11.606 98 HB3 CYS 11 HB3 CYS 11 0.425 13.091 10.576 99 H VAL 12 H VAL 12 1.128 10.124 11.819 100 HA VAL 12 HA VAL 12 3.892 10.506 10.916 101 HB VAL 12 HB VAL 12 4.360 8.162 11.880 102 HG11 VAL 12 HG11 VAL 12 5.099 9.102 13.999 103 HG12 VAL 12 HG12 VAL 12 5.407 10.232 12.678 104 HG13 VAL 12 HG13 VAL 12 4.044 10.496 13.765 105 HG21 VAL 12 HG21 VAL 12 1.970 7.742 12.462 106 HG22 VAL 12 HG22 VAL 12 3.094 7.488 13.797 107 HG23 VAL 12 HG23 VAL 12 2.119 8.955 13.733 108 H THR 13 H THR 13 4.594 9.021 9.326 109 HA THR 13 HA THR 13 2.399 7.912 7.759 110 HB THR 13 HB THR 13 5.326 8.239 7.071 111 HG1 THR 13 HG1 THR 13 3.015 9.684 6.224 112 HG21 THR 13 HG21 THR 13 4.584 7.767 4.752 113 HG22 THR 13 HG22 THR 13 2.986 7.357 5.377 114 HG23 THR 13 HG23 THR 13 4.386 6.385 5.831 115 H TYR 14 H TYR 14 2.019 5.794 7.492 116 HA TYR 14 HA TYR 14 3.993 3.895 8.578 117 HB2 TYR 14 HB2 TYR 14 1.074 4.137 9.041 118 HB3 TYR 14 HB3 TYR 14 1.704 2.505 8.846 119 HD1 TYR 14 HD1 TYR 14 2.581 5.645 10.683 120 HD2 TYR 14 HD2 TYR 14 2.332 1.399 10.765 121 HE1 TYR 14 HE1 TYR 14 3.311 5.654 13.031 122 HE2 TYR 14 HE2 TYR 14 3.060 1.397 13.115 123 HH TYR 14 HH TYR 14 3.861 2.632 14.796 124 H CYS 15 H CYS 15 4.160 1.868 7.545 125 HA CYS 15 HA CYS 15 2.804 1.605 4.957 126 HB2 CYS 15 HB2 CYS 15 5.785 1.303 5.381 127 HB3 CYS 15 HB3 CYS 15 4.927 0.937 3.888 128 H ARG 16 H ARG 16 2.461 -0.497 4.266 129 HA ARG 16 HA ARG 16 2.046 -2.456 6.173 130 HB2 ARG 16 HB2 ARG 16 2.020 -4.048 4.176 131 HB3 ARG 16 HB3 ARG 16 0.899 -2.695 4.132 132 HG2 ARG 16 HG2 ARG 16 1.997 -1.656 2.425 133 HG3 ARG 16 HG3 ARG 16 3.560 -2.347 2.863 134 HD2 ARG 16 HD2 ARG 16 1.347 -4.088 1.844 135 HD3 ARG 16 HD3 ARG 16 2.363 -3.182 0.725 136 HE ARG 16 HE ARG 16 4.017 -4.579 2.500 137 HH11 ARG 16 HH11 ARG 16 1.774 -5.195 -0.090 138 HH12 ARG 16 HH12 ARG 16 2.548 -6.663 -0.586 139 HH21 ARG 16 HH21 ARG 16 5.045 -6.511 1.857 140 HH22 ARG 16 HH22 ARG 16 4.408 -7.411 0.522 141 H GLY 17 H GLY 17 4.891 -1.828 4.201 142 HA2 GLY 17 HA2 GLY 17 6.312 -4.183 4.609 143 HA3 GLY 17 HA3 GLY 17 7.044 -2.605 4.362 144 H ARG 18 H ARG 18 5.882 -1.435 6.755 145 HA ARG 18 HA ARG 18 7.899 -2.248 8.612 146 HB2 ARG 18 HB2 ARG 18 5.789 -0.155 8.512 147 HB3 ARG 18 HB3 ARG 18 6.397 -0.613 10.098 148 HG2 ARG 18 HG2 ARG 18 8.731 -0.253 8.990 149 HG3 ARG 18 HG3 ARG 18 7.810 0.715 7.837 150 HD2 ARG 18 HD2 ARG 18 6.853 1.959 9.794 151 HD3 ARG 18 HD3 ARG 18 8.001 1.099 10.819 152 HE ARG 18 HE ARG 18 8.563 3.289 9.042 153 HH11 ARG 18 HH11 ARG 18 9.888 0.527 10.698 154 HH12 ARG 18 HH12 ARG 18 11.510 1.136 10.689 155 HH21 ARG 18 HH21 ARG 18 10.695 4.101 9.023 156 HH22 ARG 18 HH22 ARG 18 11.968 3.169 9.737 157 HN1 NH2 19 H1 NH2 19 7.388 -4.443 9.023 158 HN2 NH2 19 H2 NH2 19 6.122 -4.928 10.061 Start of MODEL 17 1 H PCA 1 H PCA 1 1.696 -0.010 -0.477 2 HA PCA 1 HA PCA 1 0.688 1.997 -0.437 3 HB2 PCA 1 HB2 PCA 1 -1.836 1.647 0.685 4 HB3 PCA 1 HB3 PCA 1 -1.509 1.156 -0.985 5 HG2 PCA 1 HG2 PCA 1 -1.385 -0.576 1.542 6 HG3 PCA 1 HG3 PCA 1 -2.130 -0.971 -0.024 7 H CYS 2 H CYS 2 0.894 3.514 0.969 8 HA CYS 2 HA CYS 2 1.377 2.770 3.776 9 HB2 CYS 2 HB2 CYS 2 2.466 5.110 2.197 10 HB3 CYS 2 HB3 CYS 2 2.826 4.762 3.885 11 H ARG 3 H ARG 3 0.247 3.719 5.371 12 HA ARG 3 HA ARG 3 -1.561 5.930 4.637 13 HB2 ARG 3 HB2 ARG 3 -3.225 5.030 6.154 14 HB3 ARG 3 HB3 ARG 3 -2.774 3.804 4.976 15 HG2 ARG 3 HG2 ARG 3 -1.361 2.711 6.615 16 HG3 ARG 3 HG3 ARG 3 -1.734 3.967 7.796 17 HD2 ARG 3 HD2 ARG 3 -4.069 3.326 7.788 18 HD3 ARG 3 HD3 ARG 3 -3.763 2.137 6.523 19 HE ARG 3 HE ARG 3 -2.171 1.705 8.862 20 HH11 ARG 3 HH11 ARG 3 -5.295 1.169 7.423 21 HH12 ARG 3 HH12 ARG 3 -5.639 -0.235 8.378 22 HH21 ARG 3 HH21 ARG 3 -2.612 -0.142 10.126 23 HH22 ARG 3 HH22 ARG 3 -4.113 -0.979 9.916 24 H ARG 4 H ARG 4 -1.881 7.560 6.149 25 HA ARG 4 HA ARG 4 0.232 7.777 8.148 26 HB2 ARG 4 HB2 ARG 4 -0.534 9.591 6.386 27 HB3 ARG 4 HB3 ARG 4 -1.730 9.966 7.620 28 HG2 ARG 4 HG2 ARG 4 0.195 10.183 9.240 29 HG3 ARG 4 HG3 ARG 4 1.262 10.114 7.835 30 HD2 ARG 4 HD2 ARG 4 -0.992 12.091 8.101 31 HD3 ARG 4 HD3 ARG 4 0.650 12.424 8.651 32 HE ARG 4 HE ARG 4 1.007 11.664 6.082 33 HH11 ARG 4 HH11 ARG 4 -1.056 14.014 7.612 34 HH12 ARG 4 HH12 ARG 4 -1.070 15.082 6.249 35 HH21 ARG 4 HH21 ARG 4 0.995 13.061 4.280 36 HH22 ARG 4 HH22 ARG 4 0.096 14.539 4.353 37 H LEU 5 H LEU 5 -0.101 7.616 10.275 38 HA LEU 5 HA LEU 5 -2.885 7.447 11.221 39 HB2 LEU 5 HB2 LEU 5 -0.434 6.252 12.500 40 HB3 LEU 5 HB3 LEU 5 -2.109 6.006 12.985 41 HG LEU 5 HG LEU 5 -0.796 5.004 10.461 42 HD11 LEU 5 HD11 LEU 5 -0.773 2.914 11.403 43 HD12 LEU 5 HD12 LEU 5 -2.069 3.288 12.537 44 HD13 LEU 5 HD13 LEU 5 -0.445 3.915 12.817 45 HD21 LEU 5 HD21 LEU 5 -3.323 3.824 10.893 46 HD22 LEU 5 HD22 LEU 5 -2.816 4.859 9.558 47 HD23 LEU 5 HD23 LEU 5 -3.539 5.570 11.002 48 H CYS 6 H CYS 6 -3.472 9.286 12.166 49 HA CYS 6 HA CYS 6 -1.491 10.826 13.678 50 HB2 CYS 6 HB2 CYS 6 -4.269 11.578 12.748 51 HB3 CYS 6 HB3 CYS 6 -3.165 12.645 13.610 52 H TYR 7 H TYR 7 -1.525 10.945 15.833 53 HA TYR 7 HA TYR 7 -3.954 10.492 17.332 54 HB2 TYR 7 HB2 TYR 7 -3.156 8.197 16.976 55 HB3 TYR 7 HB3 TYR 7 -1.590 8.630 17.652 56 HD1 TYR 7 HD1 TYR 7 -1.475 7.232 19.537 57 HD2 TYR 7 HD2 TYR 7 -4.936 9.626 18.916 58 HE1 TYR 7 HE1 TYR 7 -2.280 6.640 21.785 59 HE2 TYR 7 HE2 TYR 7 -5.750 9.043 21.162 60 HH TYR 7 HH TYR 7 -3.840 6.980 23.331 61 H LYS 8 H LYS 8 -3.964 11.688 19.132 62 HA LYS 8 HA LYS 8 -3.287 13.066 20.812 63 HB2 LYS 8 HB2 LYS 8 -0.534 11.873 20.505 64 HB3 LYS 8 HB3 LYS 8 -1.231 12.618 21.938 65 HG2 LYS 8 HG2 LYS 8 -2.995 10.645 21.589 66 HG3 LYS 8 HG3 LYS 8 -1.578 9.893 20.853 67 HD2 LYS 8 HD2 LYS 8 -0.449 9.775 22.824 68 HD3 LYS 8 HD3 LYS 8 -1.187 11.245 23.461 69 HE2 LYS 8 HE2 LYS 8 -3.358 9.740 23.435 70 HE3 LYS 8 HE3 LYS 8 -2.173 8.437 23.513 71 HZ1 LYS 8 HZ1 LYS 8 -1.399 9.159 25.561 72 HZ2 LYS 8 HZ2 LYS 8 -3.068 9.393 25.692 73 HZ3 LYS 8 HZ3 LYS 8 -2.051 10.711 25.392 74 H GLN 9 H GLN 9 -3.533 14.430 18.639 75 HA GLN 9 HA GLN 9 -2.844 16.202 17.379 76 HB2 GLN 9 HB2 GLN 9 -0.966 16.823 19.649 77 HB3 GLN 9 HB3 GLN 9 -1.780 17.950 18.572 78 HG2 GLN 9 HG2 GLN 9 -3.944 16.931 19.619 79 HG3 GLN 9 HG3 GLN 9 -2.850 16.465 20.920 80 HE21 GLN 9 HE21 GLN 9 -4.434 19.072 19.304 81 HE22 GLN 9 HE22 GLN 9 -4.012 20.310 20.434 82 H ARG 10 H ARG 10 -1.426 13.743 16.932 83 HA ARG 10 HA ARG 10 1.060 14.862 15.842 84 HB2 ARG 10 HB2 ARG 10 0.834 12.165 17.191 85 HB3 ARG 10 HB3 ARG 10 2.273 12.815 16.417 86 HG2 ARG 10 HG2 ARG 10 1.415 14.721 18.314 87 HG3 ARG 10 HG3 ARG 10 1.377 13.139 19.097 88 HD2 ARG 10 HD2 ARG 10 3.721 12.844 18.011 89 HD3 ARG 10 HD3 ARG 10 3.686 14.602 17.883 90 HE ARG 10 HE ARG 10 3.031 14.080 20.485 91 HH11 ARG 10 HH11 ARG 10 5.702 13.289 18.397 92 HH12 ARG 10 HH12 ARG 10 6.862 13.240 19.683 93 HH21 ARG 10 HH21 ARG 10 4.549 14.018 22.187 94 HH22 ARG 10 HH22 ARG 10 6.205 13.654 21.838 95 H CYS 11 H CYS 11 1.946 13.595 14.046 96 HA CYS 11 HA CYS 11 0.082 11.764 12.747 97 HB2 CYS 11 HB2 CYS 11 0.956 14.413 11.611 98 HB3 CYS 11 HB3 CYS 11 0.449 13.086 10.571 99 H VAL 12 H VAL 12 1.124 10.122 11.815 100 HA VAL 12 HA VAL 12 3.898 10.495 10.935 101 HB VAL 12 HB VAL 12 4.349 8.148 11.890 102 HG11 VAL 12 HG11 VAL 12 5.055 9.078 14.034 103 HG12 VAL 12 HG12 VAL 12 5.404 10.196 12.714 104 HG13 VAL 12 HG13 VAL 12 4.022 10.483 13.773 105 HG21 VAL 12 HG21 VAL 12 2.028 8.948 13.643 106 HG22 VAL 12 HG22 VAL 12 2.010 7.644 12.457 107 HG23 VAL 12 HG23 VAL 12 3.068 7.541 13.864 108 H THR 13 H THR 13 4.604 9.012 9.345 109 HA THR 13 HA THR 13 2.417 7.920 7.755 110 HB THR 13 HB THR 13 5.351 8.241 7.092 111 HG1 THR 13 HG1 THR 13 4.703 10.039 5.996 112 HG21 THR 13 HG21 THR 13 3.033 7.414 5.339 113 HG22 THR 13 HG22 THR 13 4.363 6.379 5.859 114 HG23 THR 13 HG23 THR 13 4.674 7.741 4.784 115 H TYR 14 H TYR 14 2.027 5.805 7.483 116 HA TYR 14 HA TYR 14 3.996 3.892 8.553 117 HB2 TYR 14 HB2 TYR 14 1.083 4.153 9.056 118 HB3 TYR 14 HB3 TYR 14 1.703 2.517 8.856 119 HD1 TYR 14 HD1 TYR 14 2.437 5.661 10.733 120 HD2 TYR 14 HD2 TYR 14 2.531 1.408 10.711 121 HE1 TYR 14 HE1 TYR 14 3.197 5.671 13.072 122 HE2 TYR 14 HE2 TYR 14 3.290 1.406 13.050 123 HH TYR 14 HH TYR 14 4.663 3.686 14.540 124 H CYS 15 H CYS 15 4.081 1.833 7.537 125 HA CYS 15 HA CYS 15 2.728 1.626 4.941 126 HB2 CYS 15 HB2 CYS 15 5.690 1.221 5.405 127 HB3 CYS 15 HB3 CYS 15 4.843 0.830 3.912 128 H ARG 16 H ARG 16 2.464 -0.502 4.157 129 HA ARG 16 HA ARG 16 1.788 -2.428 6.016 130 HB2 ARG 16 HB2 ARG 16 1.983 -4.049 4.049 131 HB3 ARG 16 HB3 ARG 16 0.896 -2.680 3.854 132 HG2 ARG 16 HG2 ARG 16 2.220 -1.671 2.289 133 HG3 ARG 16 HG3 ARG 16 3.701 -2.398 2.914 134 HD2 ARG 16 HD2 ARG 16 1.548 -4.003 1.560 135 HD3 ARG 16 HD3 ARG 16 2.869 -3.247 0.671 136 HE ARG 16 HE ARG 16 3.885 -4.805 2.799 137 HH11 ARG 16 HH11 ARG 16 2.420 -5.097 -0.345 138 HH12 ARG 16 HH12 ARG 16 3.168 -6.620 -0.696 139 HH21 ARG 16 HH21 ARG 16 4.876 -6.809 2.349 140 HH22 ARG 16 HH22 ARG 16 4.564 -7.593 0.837 141 H GLY 17 H GLY 17 4.869 -1.881 4.410 142 HA2 GLY 17 HA2 GLY 17 6.202 -4.238 4.964 143 HA3 GLY 17 HA3 GLY 17 6.975 -2.661 4.896 144 H ARG 18 H ARG 18 5.469 -1.579 7.138 145 HA ARG 18 HA ARG 18 7.204 -2.096 9.221 146 HB2 ARG 18 HB2 ARG 18 4.337 -1.147 9.314 147 HB3 ARG 18 HB3 ARG 18 5.423 -1.123 10.697 148 HG2 ARG 18 HG2 ARG 18 6.349 0.198 8.212 149 HG3 ARG 18 HG3 ARG 18 5.064 0.983 9.132 150 HD2 ARG 18 HD2 ARG 18 7.757 0.146 10.201 151 HD3 ARG 18 HD3 ARG 18 7.264 1.793 9.813 152 HE ARG 18 HE ARG 18 5.408 0.883 11.620 153 HH11 ARG 18 HH11 ARG 18 8.864 1.294 11.565 154 HH12 ARG 18 HH12 ARG 18 8.987 1.586 13.269 155 HH21 ARG 18 HH21 ARG 18 5.557 1.266 13.863 156 HH22 ARG 18 HH22 ARG 18 7.105 1.568 14.575 157 HN1 NH2 19 H1 NH2 19 3.896 -3.384 8.853 158 HN2 NH2 19 H2 NH2 19 4.088 -4.777 9.821 Start of MODEL 18 1 H PCA 1 H PCA 1 1.682 -0.164 -0.335 2 HA PCA 1 HA PCA 1 0.699 1.857 -0.348 3 HB2 PCA 1 HB2 PCA 1 -1.843 1.561 0.750 4 HB3 PCA 1 HB3 PCA 1 -1.502 1.031 -0.906 5 HG2 PCA 1 HG2 PCA 1 -1.429 -0.651 1.657 6 HG3 PCA 1 HG3 PCA 1 -2.161 -1.067 0.091 7 H CYS 2 H CYS 2 0.925 3.395 1.027 8 HA CYS 2 HA CYS 2 1.352 2.704 3.856 9 HB2 CYS 2 HB2 CYS 2 2.515 4.978 2.232 10 HB3 CYS 2 HB3 CYS 2 2.834 4.679 3.938 11 H ARG 3 H ARG 3 0.220 3.710 5.413 12 HA ARG 3 HA ARG 3 -1.516 5.953 4.613 13 HB2 ARG 3 HB2 ARG 3 -3.220 5.107 6.158 14 HB3 ARG 3 HB3 ARG 3 -2.841 3.921 4.916 15 HG2 ARG 3 HG2 ARG 3 -1.514 2.647 6.460 16 HG3 ARG 3 HG3 ARG 3 -1.704 3.886 7.702 17 HD2 ARG 3 HD2 ARG 3 -3.962 3.384 8.024 18 HD3 ARG 3 HD3 ARG 3 -4.086 2.538 6.481 19 HE ARG 3 HE ARG 3 -2.279 1.089 7.944 20 HH11 ARG 3 HH11 ARG 3 -5.578 2.117 8.370 21 HH12 ARG 3 HH12 ARG 3 -6.018 0.745 9.332 22 HH21 ARG 3 HH21 ARG 3 -2.846 -0.722 9.209 23 HH22 ARG 3 HH22 ARG 3 -4.463 -0.869 9.810 24 H ARG 4 H ARG 4 -1.814 7.611 6.092 25 HA ARG 4 HA ARG 4 0.265 7.812 8.118 26 HB2 ARG 4 HB2 ARG 4 -0.515 9.631 6.367 27 HB3 ARG 4 HB3 ARG 4 -1.712 9.991 7.604 28 HG2 ARG 4 HG2 ARG 4 0.226 10.197 9.222 29 HG3 ARG 4 HG3 ARG 4 1.277 10.171 7.805 30 HD2 ARG 4 HD2 ARG 4 -0.995 12.114 8.170 31 HD3 ARG 4 HD3 ARG 4 0.668 12.458 8.643 32 HE ARG 4 HE ARG 4 0.936 11.750 6.062 33 HH11 ARG 4 HH11 ARG 4 -1.183 13.992 7.677 34 HH12 ARG 4 HH12 ARG 4 -1.301 15.060 6.318 35 HH21 ARG 4 HH21 ARG 4 0.788 13.148 4.266 36 HH22 ARG 4 HH22 ARG 4 -0.181 14.579 4.378 37 H LEU 5 H LEU 5 -0.066 7.639 10.245 38 HA LEU 5 HA LEU 5 -2.848 7.445 11.191 39 HB2 LEU 5 HB2 LEU 5 -0.353 6.223 12.364 40 HB3 LEU 5 HB3 LEU 5 -1.984 6.054 13.011 41 HG LEU 5 HG LEU 5 -0.966 4.954 10.393 42 HD11 LEU 5 HD11 LEU 5 -1.566 3.758 13.071 43 HD12 LEU 5 HD12 LEU 5 -0.138 3.559 12.056 44 HD13 LEU 5 HD13 LEU 5 -1.659 2.790 11.599 45 HD21 LEU 5 HD21 LEU 5 -3.141 3.979 10.101 46 HD22 LEU 5 HD22 LEU 5 -3.324 5.723 10.296 47 HD23 LEU 5 HD23 LEU 5 -3.692 4.640 11.640 48 H CYS 6 H CYS 6 -3.448 9.275 12.146 49 HA CYS 6 HA CYS 6 -1.476 10.822 13.665 50 HB2 CYS 6 HB2 CYS 6 -4.263 11.564 12.750 51 HB3 CYS 6 HB3 CYS 6 -3.151 12.633 13.600 52 H TYR 7 H TYR 7 -1.503 10.915 15.819 53 HA TYR 7 HA TYR 7 -3.931 10.452 17.320 54 HB2 TYR 7 HB2 TYR 7 -3.162 8.159 16.959 55 HB3 TYR 7 HB3 TYR 7 -1.572 8.575 17.589 56 HD1 TYR 7 HD1 TYR 7 -1.387 7.211 19.484 57 HD2 TYR 7 HD2 TYR 7 -4.895 9.556 18.939 58 HE1 TYR 7 HE1 TYR 7 -2.130 6.617 21.753 59 HE2 TYR 7 HE2 TYR 7 -5.647 8.970 21.207 60 HH TYR 7 HH TYR 7 -3.767 6.760 23.251 61 H LYS 8 H LYS 8 -3.933 11.611 19.148 62 HA LYS 8 HA LYS 8 -3.248 12.969 20.840 63 HB2 LYS 8 HB2 LYS 8 -0.491 11.798 20.490 64 HB3 LYS 8 HB3 LYS 8 -1.178 12.518 21.940 65 HG2 LYS 8 HG2 LYS 8 -2.930 10.489 21.435 66 HG3 LYS 8 HG3 LYS 8 -1.395 9.796 20.907 67 HD2 LYS 8 HD2 LYS 8 -0.744 11.027 23.285 68 HD3 LYS 8 HD3 LYS 8 -2.358 10.383 23.595 69 HE2 LYS 8 HE2 LYS 8 -1.659 8.240 23.513 70 HE3 LYS 8 HE3 LYS 8 -0.516 8.554 22.208 71 HZ1 LYS 8 HZ1 LYS 8 0.164 8.074 24.767 72 HZ2 LYS 8 HZ2 LYS 8 0.203 9.764 24.724 73 HZ3 LYS 8 HZ3 LYS 8 1.148 8.868 23.644 74 H GLN 9 H GLN 9 -3.518 14.357 18.680 75 HA GLN 9 HA GLN 9 -2.853 16.151 17.440 76 HB2 GLN 9 HB2 GLN 9 -0.963 16.757 19.704 77 HB3 GLN 9 HB3 GLN 9 -1.794 17.891 18.649 78 HG2 GLN 9 HG2 GLN 9 -3.940 17.203 19.658 79 HG3 GLN 9 HG3 GLN 9 -3.049 16.165 20.769 80 HE21 GLN 9 HE21 GLN 9 -3.052 17.052 22.701 81 HE22 GLN 9 HE22 GLN 9 -2.767 18.718 23.059 82 H ARG 10 H ARG 10 -1.420 13.709 16.949 83 HA ARG 10 HA ARG 10 1.047 14.860 15.853 84 HB2 ARG 10 HB2 ARG 10 0.861 12.149 17.180 85 HB3 ARG 10 HB3 ARG 10 2.288 12.825 16.403 86 HG2 ARG 10 HG2 ARG 10 1.373 14.681 18.348 87 HG3 ARG 10 HG3 ARG 10 1.454 13.082 19.092 88 HD2 ARG 10 HD2 ARG 10 3.776 12.957 17.925 89 HD3 ARG 10 HD3 ARG 10 3.633 14.713 17.854 90 HE ARG 10 HE ARG 10 3.097 14.122 20.451 91 HH11 ARG 10 HH11 ARG 10 5.719 13.382 18.283 92 HH12 ARG 10 HH12 ARG 10 6.912 13.324 19.536 93 HH21 ARG 10 HH21 ARG 10 4.660 14.048 22.111 94 HH22 ARG 10 HH22 ARG 10 6.309 13.702 21.713 95 H CYS 11 H CYS 11 1.931 13.615 14.040 96 HA CYS 11 HA CYS 11 0.071 11.780 12.741 97 HB2 CYS 11 HB2 CYS 11 0.934 14.436 11.610 98 HB3 CYS 11 HB3 CYS 11 0.410 13.113 10.573 99 H VAL 12 H VAL 12 1.121 10.140 11.825 100 HA VAL 12 HA VAL 12 3.877 10.532 10.902 101 HB VAL 12 HB VAL 12 4.372 8.203 11.879 102 HG11 VAL 12 HG11 VAL 12 5.369 10.326 12.657 103 HG12 VAL 12 HG12 VAL 12 4.031 10.510 13.791 104 HG13 VAL 12 HG13 VAL 12 5.150 9.155 13.957 105 HG21 VAL 12 HG21 VAL 12 2.060 7.661 12.483 106 HG22 VAL 12 HG22 VAL 12 3.127 7.612 13.887 107 HG23 VAL 12 HG23 VAL 12 2.055 8.991 13.643 108 H THR 13 H THR 13 4.578 9.038 9.319 109 HA THR 13 HA THR 13 2.383 7.918 7.764 110 HB THR 13 HB THR 13 5.314 8.217 7.081 111 HG1 THR 13 HG1 THR 13 4.739 10.151 6.469 112 HG21 THR 13 HG21 THR 13 4.291 6.339 5.887 113 HG22 THR 13 HG22 THR 13 4.638 7.676 4.790 114 HG23 THR 13 HG23 THR 13 2.987 7.392 5.341 115 H TYR 14 H TYR 14 1.976 5.803 7.541 116 HA TYR 14 HA TYR 14 3.938 3.899 8.646 117 HB2 TYR 14 HB2 TYR 14 1.009 4.154 9.079 118 HB3 TYR 14 HB3 TYR 14 1.655 2.523 8.939 119 HD1 TYR 14 HD1 TYR 14 2.760 5.684 10.614 120 HD2 TYR 14 HD2 TYR 14 1.993 1.515 10.978 121 HE1 TYR 14 HE1 TYR 14 3.464 5.767 12.969 122 HE2 TYR 14 HE2 TYR 14 2.693 1.587 13.335 123 HH TYR 14 HH TYR 14 3.519 2.836 14.973 124 H CYS 15 H CYS 15 4.043 1.830 7.658 125 HA CYS 15 HA CYS 15 2.732 1.585 5.044 126 HB2 CYS 15 HB2 CYS 15 5.688 1.194 5.554 127 HB3 CYS 15 HB3 CYS 15 4.862 0.790 4.052 128 H ARG 16 H ARG 16 2.428 -0.540 4.312 129 HA ARG 16 HA ARG 16 1.789 -2.448 6.207 130 HB2 ARG 16 HB2 ARG 16 1.909 -4.082 4.250 131 HB3 ARG 16 HB3 ARG 16 0.835 -2.701 4.069 132 HG2 ARG 16 HG2 ARG 16 2.148 -1.708 2.477 133 HG3 ARG 16 HG3 ARG 16 3.622 -2.494 3.048 134 HD2 ARG 16 HD2 ARG 16 2.892 -4.609 2.130 135 HD3 ARG 16 HD3 ARG 16 1.347 -3.903 1.656 136 HE ARG 16 HE ARG 16 3.202 -2.367 0.385 137 HH11 ARG 16 HH11 ARG 16 2.517 -5.778 0.504 138 HH12 ARG 16 HH12 ARG 16 3.090 -6.081 -1.103 139 HH21 ARG 16 HH21 ARG 16 3.958 -2.754 -1.732 140 HH22 ARG 16 HH22 ARG 16 3.911 -4.361 -2.373 141 H GLY 17 H GLY 17 4.824 -1.929 4.505 142 HA2 GLY 17 HA2 GLY 17 6.001 -4.317 5.700 143 HA3 GLY 17 HA3 GLY 17 6.770 -3.247 4.536 144 H ARG 18 H ARG 18 5.436 -3.023 7.840 145 HA ARG 18 HA ARG 18 7.126 -0.925 8.649 146 HB2 ARG 18 HB2 ARG 18 5.812 -3.021 10.388 147 HB3 ARG 18 HB3 ARG 18 6.411 -1.454 10.917 148 HG2 ARG 18 HG2 ARG 18 4.745 -0.475 9.223 149 HG3 ARG 18 HG3 ARG 18 4.012 -2.081 9.243 150 HD2 ARG 18 HD2 ARG 18 4.523 -0.433 11.712 151 HD3 ARG 18 HD3 ARG 18 2.994 -0.440 10.835 152 HE ARG 18 HE ARG 18 3.951 -2.439 12.636 153 HH11 ARG 18 HH11 ARG 18 1.986 -1.902 9.814 154 HH12 ARG 18 HH12 ARG 18 0.986 -3.291 10.084 155 HH21 ARG 18 HH21 ARG 18 2.643 -4.271 13.004 156 HH22 ARG 18 HH22 ARG 18 1.361 -4.638 11.900 157 HN1 NH2 19 H1 NH2 19 7.258 -4.321 9.745 158 HN2 NH2 19 H2 NH2 19 8.950 -4.425 9.950 Start of MODEL 19 1 H PCA 1 H PCA 1 1.621 -0.139 -0.398 2 HA PCA 1 HA PCA 1 0.743 1.929 -0.411 3 HB2 PCA 1 HB2 PCA 1 -1.825 1.757 0.654 4 HB3 PCA 1 HB3 PCA 1 -1.491 1.221 -1.001 5 HG2 PCA 1 HG2 PCA 1 -1.537 -0.477 1.552 6 HG3 PCA 1 HG3 PCA 1 -2.267 -0.849 -0.026 7 H CYS 2 H CYS 2 0.917 3.477 0.993 8 HA CYS 2 HA CYS 2 1.359 2.737 3.807 9 HB2 CYS 2 HB2 CYS 2 2.504 5.034 2.204 10 HB3 CYS 2 HB3 CYS 2 2.813 4.744 3.912 11 H ARG 3 H ARG 3 0.230 3.710 5.390 12 HA ARG 3 HA ARG 3 -1.542 5.940 4.632 13 HB2 ARG 3 HB2 ARG 3 -3.124 5.027 6.373 14 HB3 ARG 3 HB3 ARG 3 -2.946 4.044 4.926 15 HG2 ARG 3 HG2 ARG 3 -1.466 2.529 6.097 16 HG3 ARG 3 HG3 ARG 3 -1.542 3.541 7.541 17 HD2 ARG 3 HD2 ARG 3 -4.040 3.163 7.518 18 HD3 ARG 3 HD3 ARG 3 -3.757 1.941 6.280 19 HE ARG 3 HE ARG 3 -2.174 1.562 8.645 20 HH11 ARG 3 HH11 ARG 3 -5.258 0.960 7.145 21 HH12 ARG 3 HH12 ARG 3 -5.604 -0.434 8.114 22 HH21 ARG 3 HH21 ARG 3 -2.618 -0.272 9.926 23 HH22 ARG 3 HH22 ARG 3 -4.102 -1.133 9.696 24 H ARG 4 H ARG 4 -1.856 7.578 6.137 25 HA ARG 4 HA ARG 4 0.245 7.782 8.146 26 HB2 ARG 4 HB2 ARG 4 -0.519 9.601 6.389 27 HB3 ARG 4 HB3 ARG 4 -1.714 9.975 7.624 28 HG2 ARG 4 HG2 ARG 4 0.209 10.188 9.245 29 HG3 ARG 4 HG3 ARG 4 1.278 10.115 7.841 30 HD2 ARG 4 HD2 ARG 4 -0.972 12.098 8.087 31 HD3 ARG 4 HD3 ARG 4 0.661 12.428 8.664 32 HE ARG 4 HE ARG 4 1.055 11.668 6.098 33 HH11 ARG 4 HH11 ARG 4 -1.012 14.029 7.607 34 HH12 ARG 4 HH12 ARG 4 -0.999 15.101 6.246 35 HH21 ARG 4 HH21 ARG 4 1.079 13.071 4.301 36 HH22 ARG 4 HH22 ARG 4 0.190 14.555 4.366 37 H LEU 5 H LEU 5 -0.089 7.621 10.274 38 HA LEU 5 HA LEU 5 -2.875 7.447 11.216 39 HB2 LEU 5 HB2 LEU 5 -0.413 6.245 12.473 40 HB3 LEU 5 HB3 LEU 5 -2.080 6.017 12.996 41 HG LEU 5 HG LEU 5 -0.830 4.988 10.452 42 HD11 LEU 5 HD11 LEU 5 -2.055 3.362 12.647 43 HD12 LEU 5 HD12 LEU 5 -0.371 3.880 12.730 44 HD13 LEU 5 HD13 LEU 5 -0.917 2.868 11.393 45 HD21 LEU 5 HD21 LEU 5 -2.870 4.891 9.590 46 HD22 LEU 5 HD22 LEU 5 -3.563 5.574 11.062 47 HD23 LEU 5 HD23 LEU 5 -3.351 3.829 10.913 48 H CYS 6 H CYS 6 -3.465 9.284 12.161 49 HA CYS 6 HA CYS 6 -1.487 10.824 13.680 50 HB2 CYS 6 HB2 CYS 6 -4.265 11.580 12.746 51 HB3 CYS 6 HB3 CYS 6 -3.157 12.646 13.604 52 H TYR 7 H TYR 7 -1.526 10.935 15.833 53 HA TYR 7 HA TYR 7 -3.961 10.487 17.327 54 HB2 TYR 7 HB2 TYR 7 -3.180 8.191 16.971 55 HB3 TYR 7 HB3 TYR 7 -1.607 8.611 17.637 56 HD1 TYR 7 HD1 TYR 7 -1.489 7.209 19.520 57 HD2 TYR 7 HD2 TYR 7 -4.935 9.633 18.926 58 HE1 TYR 7 HE1 TYR 7 -2.284 6.620 21.771 59 HE2 TYR 7 HE2 TYR 7 -5.739 9.052 21.177 60 HH TYR 7 HH TYR 7 -4.613 8.274 23.389 61 H LYS 8 H LYS 8 -3.971 11.686 19.124 62 HA LYS 8 HA LYS 8 -3.291 13.052 20.811 63 HB2 LYS 8 HB2 LYS 8 -0.531 11.877 20.515 64 HB3 LYS 8 HB3 LYS 8 -1.259 12.581 21.953 65 HG2 LYS 8 HG2 LYS 8 -2.992 10.591 21.528 66 HG3 LYS 8 HG3 LYS 8 -1.548 9.876 20.808 67 HD2 LYS 8 HD2 LYS 8 -1.322 9.194 22.991 68 HD3 LYS 8 HD3 LYS 8 -0.417 10.709 23.028 69 HE2 LYS 8 HE2 LYS 8 -3.335 10.769 23.617 70 HE3 LYS 8 HE3 LYS 8 -2.238 10.150 24.850 71 HZ1 LYS 8 HZ1 LYS 8 -1.035 12.436 24.022 72 HZ2 LYS 8 HZ2 LYS 8 -1.977 12.273 25.417 73 HZ3 LYS 8 HZ3 LYS 8 -2.675 12.850 23.989 74 H GLN 9 H GLN 9 -3.528 14.425 18.644 75 HA GLN 9 HA GLN 9 -2.834 16.199 17.391 76 HB2 GLN 9 HB2 GLN 9 -0.957 16.804 19.666 77 HB3 GLN 9 HB3 GLN 9 -1.761 17.937 18.589 78 HG2 GLN 9 HG2 GLN 9 -3.931 17.248 19.584 79 HG3 GLN 9 HG3 GLN 9 -3.033 16.268 20.744 80 HE21 GLN 9 HE21 GLN 9 -3.180 17.256 22.631 81 HE22 GLN 9 HE22 GLN 9 -2.875 18.931 22.923 82 H ARG 10 H ARG 10 -1.424 13.735 16.937 83 HA ARG 10 HA ARG 10 1.069 14.848 15.855 84 HB2 ARG 10 HB2 ARG 10 0.825 12.147 17.191 85 HB3 ARG 10 HB3 ARG 10 2.269 12.789 16.419 86 HG2 ARG 10 HG2 ARG 10 1.501 14.720 18.287 87 HG3 ARG 10 HG3 ARG 10 1.308 13.165 19.097 88 HD2 ARG 10 HD2 ARG 10 3.538 13.936 19.486 89 HD3 ARG 10 HD3 ARG 10 3.615 12.576 18.367 90 HE ARG 10 HE ARG 10 3.511 15.084 17.010 91 HH11 ARG 10 HH11 ARG 10 5.624 12.881 18.683 92 HH12 ARG 10 HH12 ARG 10 7.050 13.416 17.858 93 HH21 ARG 10 HH21 ARG 10 5.382 15.797 15.916 94 HH22 ARG 10 HH22 ARG 10 6.911 15.076 16.285 95 H CYS 11 H CYS 11 1.950 13.585 14.052 96 HA CYS 11 HA CYS 11 0.085 11.766 12.743 97 HB2 CYS 11 HB2 CYS 11 0.962 14.417 11.611 98 HB3 CYS 11 HB3 CYS 11 0.430 13.097 10.576 99 H VAL 12 H VAL 12 1.130 10.130 11.807 100 HA VAL 12 HA VAL 12 3.894 10.514 10.906 101 HB VAL 12 HB VAL 12 4.369 8.174 11.871 102 HG11 VAL 12 HG11 VAL 12 5.118 9.117 13.981 103 HG12 VAL 12 HG12 VAL 12 5.405 10.257 12.664 104 HG13 VAL 12 HG13 VAL 12 4.047 10.502 13.763 105 HG21 VAL 12 HG21 VAL 12 3.111 7.527 13.819 106 HG22 VAL 12 HG22 VAL 12 2.104 8.969 13.698 107 HG23 VAL 12 HG23 VAL 12 2.001 7.716 12.461 108 H THR 13 H THR 13 4.595 9.029 9.316 109 HA THR 13 HA THR 13 2.402 7.919 7.751 110 HB THR 13 HB THR 13 5.332 8.232 7.068 111 HG1 THR 13 HG1 THR 13 4.362 10.232 7.091 112 HG21 THR 13 HG21 THR 13 4.323 6.364 5.854 113 HG22 THR 13 HG22 THR 13 4.646 7.717 4.770 114 HG23 THR 13 HG23 THR 13 3.004 7.409 5.330 115 H TYR 14 H TYR 14 2.008 5.803 7.500 116 HA TYR 14 HA TYR 14 3.980 3.898 8.582 117 HB2 TYR 14 HB2 TYR 14 1.066 4.160 9.070 118 HB3 TYR 14 HB3 TYR 14 1.683 2.522 8.877 119 HD1 TYR 14 HD1 TYR 14 2.578 5.667 10.698 120 HD2 TYR 14 HD2 TYR 14 2.339 1.420 10.790 121 HE1 TYR 14 HE1 TYR 14 3.328 5.682 13.040 122 HE2 TYR 14 HE2 TYR 14 3.088 1.423 13.132 123 HH TYR 14 HH TYR 14 4.464 3.022 14.623 124 H CYS 15 H CYS 15 4.075 1.833 7.579 125 HA CYS 15 HA CYS 15 2.743 1.615 4.973 126 HB2 CYS 15 HB2 CYS 15 5.696 1.176 5.465 127 HB3 CYS 15 HB3 CYS 15 4.856 0.816 3.961 128 H ARG 16 H ARG 16 2.459 -0.513 4.207 129 HA ARG 16 HA ARG 16 1.764 -2.424 6.072 130 HB2 ARG 16 HB2 ARG 16 1.945 -4.056 4.117 131 HB3 ARG 16 HB3 ARG 16 0.879 -2.674 3.904 132 HG2 ARG 16 HG2 ARG 16 2.200 -1.718 2.320 133 HG3 ARG 16 HG3 ARG 16 3.685 -2.402 2.986 134 HD2 ARG 16 HD2 ARG 16 2.943 -3.336 0.763 135 HD3 ARG 16 HD3 ARG 16 3.246 -4.522 2.032 136 HE ARG 16 HE ARG 16 0.513 -3.762 1.982 137 HH11 ARG 16 HH11 ARG 16 2.875 -5.693 0.304 138 HH12 ARG 16 HH12 ARG 16 1.710 -6.820 -0.309 139 HH21 ARG 16 HH21 ARG 16 -1.030 -5.239 1.181 140 HH22 ARG 16 HH22 ARG 16 -0.511 -6.560 0.189 141 H GLY 17 H GLY 17 4.854 -1.910 4.471 142 HA2 GLY 17 HA2 GLY 17 5.983 -4.293 5.732 143 HA3 GLY 17 HA3 GLY 17 6.783 -3.262 4.554 144 H ARG 18 H ARG 18 5.165 -2.217 7.513 145 HA ARG 18 HA ARG 18 7.192 -0.481 8.302 146 HB2 ARG 18 HB2 ARG 18 4.694 -0.860 9.140 147 HB3 ARG 18 HB3 ARG 18 5.517 -1.764 10.404 148 HG2 ARG 18 HG2 ARG 18 6.539 0.946 9.787 149 HG3 ARG 18 HG3 ARG 18 4.985 0.824 10.616 150 HD2 ARG 18 HD2 ARG 18 7.582 -0.424 11.512 151 HD3 ARG 18 HD3 ARG 18 6.827 1.010 12.208 152 HE ARG 18 HE ARG 18 5.005 -1.128 12.292 153 HH11 ARG 18 HH11 ARG 18 7.980 -0.068 13.758 154 HH12 ARG 18 HH12 ARG 18 7.691 -0.895 15.251 155 HH21 ARG 18 HH21 ARG 18 4.614 -2.222 14.255 156 HH22 ARG 18 HH22 ARG 18 5.777 -2.122 15.533 157 HN1 NH2 19 H1 NH2 19 6.453 -3.724 9.589 158 HN2 NH2 19 H2 NH2 19 7.999 -4.072 10.226 Start of MODEL 20 1 H PCA 1 H PCA 1 1.650 -0.045 -0.466 2 HA PCA 1 HA PCA 1 0.694 1.987 -0.440 3 HB2 PCA 1 HB2 PCA 1 -1.849 1.705 0.658 4 HB3 PCA 1 HB3 PCA 1 -1.519 1.201 -1.008 5 HG2 PCA 1 HG2 PCA 1 -1.463 -0.528 1.523 6 HG3 PCA 1 HG3 PCA 1 -2.203 -0.906 -0.048 7 H CYS 2 H CYS 2 0.893 3.510 0.969 8 HA CYS 2 HA CYS 2 1.357 2.758 3.776 9 HB2 CYS 2 HB2 CYS 2 2.476 5.072 2.182 10 HB3 CYS 2 HB3 CYS 2 2.800 4.771 3.885 11 H ARG 3 H ARG 3 0.235 3.719 5.373 12 HA ARG 3 HA ARG 3 -1.556 5.941 4.637 13 HB2 ARG 3 HB2 ARG 3 -3.100 4.995 6.422 14 HB3 ARG 3 HB3 ARG 3 -2.976 4.075 4.929 15 HG2 ARG 3 HG2 ARG 3 -1.682 2.402 5.932 16 HG3 ARG 3 HG3 ARG 3 -1.308 3.412 7.330 17 HD2 ARG 3 HD2 ARG 3 -3.868 3.387 7.720 18 HD3 ARG 3 HD3 ARG 3 -3.853 1.989 6.646 19 HE ARG 3 HE ARG 3 -1.917 1.520 8.559 20 HH11 ARG 3 HH11 ARG 3 -5.358 2.037 8.479 21 HH12 ARG 3 HH12 ARG 3 -5.668 1.072 9.883 22 HH21 ARG 3 HH21 ARG 3 -2.311 0.246 10.410 23 HH22 ARG 3 HH22 ARG 3 -3.934 0.055 10.983 24 H ARG 4 H ARG 4 -1.852 7.578 6.138 25 HA ARG 4 HA ARG 4 0.247 7.767 8.153 26 HB2 ARG 4 HB2 ARG 4 -0.510 9.593 6.394 27 HB3 ARG 4 HB3 ARG 4 -1.696 9.974 7.635 28 HG2 ARG 4 HG2 ARG 4 0.228 10.180 9.248 29 HG3 ARG 4 HG3 ARG 4 1.299 10.082 7.848 30 HD2 ARG 4 HD2 ARG 4 -0.934 12.083 7.996 31 HD3 ARG 4 HD3 ARG 4 0.648 12.408 8.702 32 HE ARG 4 HE ARG 4 1.219 11.644 6.160 33 HH11 ARG 4 HH11 ARG 4 -0.873 14.051 7.555 34 HH12 ARG 4 HH12 ARG 4 -0.732 15.139 6.215 35 HH21 ARG 4 HH21 ARG 4 1.413 13.069 4.389 36 HH22 ARG 4 HH22 ARG 4 0.569 14.579 4.414 37 H LEU 5 H LEU 5 -0.092 7.618 10.281 38 HA LEU 5 HA LEU 5 -2.880 7.454 11.217 39 HB2 LEU 5 HB2 LEU 5 -0.433 6.247 12.493 40 HB3 LEU 5 HB3 LEU 5 -2.108 6.013 12.989 41 HG LEU 5 HG LEU 5 -0.822 5.001 10.455 42 HD11 LEU 5 HD11 LEU 5 -0.437 3.912 12.799 43 HD12 LEU 5 HD12 LEU 5 -0.804 2.908 11.397 44 HD13 LEU 5 HD13 LEU 5 -2.073 3.298 12.557 45 HD21 LEU 5 HD21 LEU 5 -3.557 5.575 11.032 46 HD22 LEU 5 HD22 LEU 5 -3.348 3.827 10.917 47 HD23 LEU 5 HD23 LEU 5 -2.855 4.865 9.579 48 H CYS 6 H CYS 6 -3.465 9.294 12.159 49 HA CYS 6 HA CYS 6 -1.484 10.826 13.682 50 HB2 CYS 6 HB2 CYS 6 -4.255 11.592 12.738 51 HB3 CYS 6 HB3 CYS 6 -3.148 12.653 13.603 52 H TYR 7 H TYR 7 -1.526 10.933 15.836 53 HA TYR 7 HA TYR 7 -3.967 10.500 17.324 54 HB2 TYR 7 HB2 TYR 7 -3.204 8.199 16.971 55 HB3 TYR 7 HB3 TYR 7 -1.626 8.609 17.635 56 HD1 TYR 7 HD1 TYR 7 -1.513 7.212 19.520 57 HD2 TYR 7 HD2 TYR 7 -4.952 9.645 18.923 58 HE1 TYR 7 HE1 TYR 7 -2.309 6.629 21.773 59 HE2 TYR 7 HE2 TYR 7 -5.756 9.070 21.175 60 HH TYR 7 HH TYR 7 -5.437 7.180 22.816 61 H LYS 8 H LYS 8 -3.973 11.692 19.126 62 HA LYS 8 HA LYS 8 -3.289 13.053 20.816 63 HB2 LYS 8 HB2 LYS 8 -0.537 11.857 20.515 64 HB3 LYS 8 HB3 LYS 8 -1.251 12.576 21.953 65 HG2 LYS 8 HG2 LYS 8 -3.007 10.594 21.523 66 HG3 LYS 8 HG3 LYS 8 -1.553 9.866 20.835 67 HD2 LYS 8 HD2 LYS 8 -1.546 11.152 23.550 68 HD3 LYS 8 HD3 LYS 8 -2.023 9.468 23.322 69 HE2 LYS 8 HE2 LYS 8 0.096 8.815 22.701 70 HE3 LYS 8 HE3 LYS 8 0.542 10.425 22.140 71 HZ1 LYS 8 HZ1 LYS 8 1.670 9.787 24.207 72 HZ2 LYS 8 HZ2 LYS 8 0.174 9.668 24.988 73 HZ3 LYS 8 HZ3 LYS 8 0.708 11.164 24.408 74 H GLN 9 H GLN 9 -3.519 14.429 18.649 75 HA GLN 9 HA GLN 9 -2.815 16.203 17.399 76 HB2 GLN 9 HB2 GLN 9 -0.935 16.796 19.675 77 HB3 GLN 9 HB3 GLN 9 -1.738 17.935 18.602 78 HG2 GLN 9 HG2 GLN 9 -3.917 17.010 19.625 79 HG3 GLN 9 HG3 GLN 9 -2.866 16.392 20.899 80 HE21 GLN 9 HE21 GLN 9 -3.013 17.656 22.600 81 HE22 GLN 9 HE22 GLN 9 -3.014 19.384 22.591 82 H ARG 10 H ARG 10 -1.418 13.735 16.939 83 HA ARG 10 HA ARG 10 1.081 14.838 15.861 84 HB2 ARG 10 HB2 ARG 10 0.824 12.133 17.188 85 HB3 ARG 10 HB3 ARG 10 2.271 12.774 16.421 86 HG2 ARG 10 HG2 ARG 10 1.514 14.702 18.292 87 HG3 ARG 10 HG3 ARG 10 1.302 13.147 19.099 88 HD2 ARG 10 HD2 ARG 10 3.547 13.968 19.470 89 HD3 ARG 10 HD3 ARG 10 3.596 12.527 18.455 90 HE ARG 10 HE ARG 10 3.527 14.772 16.790 91 HH11 ARG 10 HH11 ARG 10 5.648 13.244 19.091 92 HH12 ARG 10 HH12 ARG 10 7.096 13.829 18.339 93 HH21 ARG 10 HH21 ARG 10 5.427 15.545 15.792 94 HH22 ARG 10 HH22 ARG 10 6.969 15.138 16.465 95 H CYS 11 H CYS 11 1.956 13.575 14.057 96 HA CYS 11 HA CYS 11 0.086 11.765 12.742 97 HB2 CYS 11 HB2 CYS 11 0.973 14.415 11.608 98 HB3 CYS 11 HB3 CYS 11 0.415 13.098 10.581 99 H VAL 12 H VAL 12 1.135 10.123 11.828 100 HA VAL 12 HA VAL 12 3.894 10.510 10.910 101 HB VAL 12 HB VAL 12 4.369 8.168 11.876 102 HG11 VAL 12 HG11 VAL 12 5.418 10.247 12.657 103 HG12 VAL 12 HG12 VAL 12 4.065 10.503 13.762 104 HG13 VAL 12 HG13 VAL 12 5.133 9.115 13.978 105 HG21 VAL 12 HG21 VAL 12 3.117 7.502 13.803 106 HG22 VAL 12 HG22 VAL 12 2.142 8.971 13.744 107 HG23 VAL 12 HG23 VAL 12 1.980 7.753 12.479 108 H THR 13 H THR 13 4.585 9.043 9.307 109 HA THR 13 HA THR 13 2.389 7.920 7.756 110 HB THR 13 HB THR 13 5.313 8.248 7.056 111 HG1 THR 13 HG1 THR 13 4.667 10.220 6.667 112 HG21 THR 13 HG21 THR 13 4.565 7.770 4.742 113 HG22 THR 13 HG22 THR 13 2.967 7.365 5.371 114 HG23 THR 13 HG23 THR 13 4.365 6.391 5.823 115 H TYR 14 H TYR 14 2.008 5.801 7.498 116 HA TYR 14 HA TYR 14 3.986 3.906 8.583 117 HB2 TYR 14 HB2 TYR 14 1.069 4.148 9.049 118 HB3 TYR 14 HB3 TYR 14 1.695 2.515 8.848 119 HD1 TYR 14 HD1 TYR 14 2.538 5.653 10.705 120 HD2 TYR 14 HD2 TYR 14 2.367 1.402 10.751 121 HE1 TYR 14 HE1 TYR 14 3.272 5.655 13.053 122 HE2 TYR 14 HE2 TYR 14 3.099 1.392 13.099 123 HH TYR 14 HH TYR 14 2.974 3.948 15.075 124 H CYS 15 H CYS 15 4.152 1.874 7.555 125 HA CYS 15 HA CYS 15 2.798 1.609 4.966 126 HB2 CYS 15 HB2 CYS 15 5.778 1.308 5.390 127 HB3 CYS 15 HB3 CYS 15 4.920 0.942 3.897 128 H ARG 16 H ARG 16 2.403 -0.484 4.311 129 HA ARG 16 HA ARG 16 2.018 -2.441 6.218 130 HB2 ARG 16 HB2 ARG 16 1.964 -4.036 4.223 131 HB3 ARG 16 HB3 ARG 16 0.844 -2.681 4.193 132 HG2 ARG 16 HG2 ARG 16 1.911 -1.653 2.464 133 HG3 ARG 16 HG3 ARG 16 3.486 -2.325 2.892 134 HD2 ARG 16 HD2 ARG 16 1.193 -3.861 1.673 135 HD3 ARG 16 HD3 ARG 16 2.607 -3.270 0.801 136 HE ARG 16 HE ARG 16 3.514 -4.838 2.916 137 HH11 ARG 16 HH11 ARG 16 1.680 -5.209 -0.020 138 HH12 ARG 16 HH12 ARG 16 2.168 -6.852 -0.270 139 HH21 ARG 16 HH21 ARG 16 4.164 -7.001 2.596 140 HH22 ARG 16 HH22 ARG 16 3.581 -7.871 1.218 141 H GLY 17 H GLY 17 4.841 -1.823 4.212 142 HA2 GLY 17 HA2 GLY 17 6.266 -4.173 4.574 143 HA3 GLY 17 HA3 GLY 17 7.001 -2.588 4.373 144 H ARG 18 H ARG 18 5.834 -1.489 6.799 145 HA ARG 18 HA ARG 18 7.838 -2.401 8.640 146 HB2 ARG 18 HB2 ARG 18 5.661 -0.323 8.806 147 HB3 ARG 18 HB3 ARG 18 6.702 -0.702 10.171 148 HG2 ARG 18 HG2 ARG 18 8.663 -0.158 8.706 149 HG3 ARG 18 HG3 ARG 18 7.509 0.434 7.509 150 HD2 ARG 18 HD2 ARG 18 6.606 1.802 9.582 151 HD3 ARG 18 HD3 ARG 18 8.254 1.560 10.160 152 HE ARG 18 HE ARG 18 8.095 2.561 7.468 153 HH11 ARG 18 HH11 ARG 18 8.177 3.401 10.845 154 HH12 ARG 18 HH12 ARG 18 8.781 5.000 10.567 155 HH21 ARG 18 HH21 ARG 18 8.889 4.666 7.088 156 HH22 ARG 18 HH22 ARG 18 9.184 5.720 8.430 157 HN1 NH2 19 H1 NH2 19 6.789 -4.653 8.502 158 HN2 NH2 19 H2 NH2 19 5.656 -5.074 9.708
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