NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
608538 | 5kwx | 30142 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 CYS 1 1HT CYS 1 -2.909 -3.958 6.840 2 H2 CYS 1 2HT CYS 1 -2.404 -5.523 6.418 3 H3 CYS 1 3HT CYS 1 -3.889 -4.906 5.867 4 HA CYS 1 HA CYS 1 -1.301 -3.748 5.234 5 HB2 CYS 1 2HB CYS 1 -2.984 -5.683 3.647 6 HB3 CYS 1 1HB CYS 1 -1.716 -4.695 2.928 7 H SER 2 H SER 2 -2.186 -1.778 5.789 8 HA SER 2 HA SER 2 -3.864 -0.654 3.703 9 HB2 SER 2 2HB SER 2 -3.980 -0.067 6.681 10 HB3 SER 2 1HB SER 2 -4.941 0.730 5.434 11 HG SER 2 HG SER 2 -6.209 -0.894 5.336 12 H TYR 3 H TYR 3 -3.426 1.684 3.561 13 HA TYR 3 HA TYR 3 -0.932 2.587 4.747 14 HB2 TYR 3 2HB TYR 3 -0.276 1.578 2.607 15 HB3 TYR 3 1HB TYR 3 -1.523 2.464 1.768 16 HD1 TYR 3 1HD TYR 3 -1.146 4.669 1.008 17 HD2 TYR 3 2HD TYR 3 1.689 2.804 3.571 18 HE1 TYR 3 1HE TYR 3 0.396 6.469 0.576 19 HE2 TYR 3 2HE TYR 3 3.267 4.623 3.153 20 HH TYR 3 HH TYR 3 2.374 7.505 1.865 21 H THR 4 H THR 4 -0.849 4.941 4.690 22 HA THR 4 HA THR 4 -3.427 6.118 3.954 23 HB THR 4 HB THR 4 -1.625 7.064 6.194 24 HG1 THR 4 1HG THR 4 -2.620 4.954 6.513 25 HG21 THR 4 1HG2 THR 4 -3.115 8.767 5.211 26 HG22 THR 4 2HG2 THR 4 -3.605 8.353 6.850 27 HG23 THR 4 3HG2 THR 4 -4.498 7.704 5.475 28 H CYS 5 H CYS 5 -3.249 7.532 2.373 29 HA CYS 5 HA CYS 5 -0.671 8.858 1.920 30 HB2 CYS 5 2HB CYS 5 -1.483 7.249 0.114 31 HB3 CYS 5 1HB CYS 5 -2.881 8.285 -0.084 32 HA DPR 6 HA DPR 6 -2.761 12.832 2.324 33 HB2 DPR 6 1HB DPR 6 -1.881 12.418 5.138 34 HB3 DPR 6 2HB DPR 6 -1.645 13.843 4.108 35 HG2 DPR 6 1HG DPR 6 0.380 12.230 4.624 36 HG3 DPR 6 2HG DPR 6 0.139 12.859 2.982 37 HD2 DPR 6 1HD DPR 6 -0.480 10.147 4.089 38 HD3 DPR 6 2HD DPR 6 0.205 10.602 2.514 39 HA PRO 7 HA PRO 7 -6.276 11.758 5.004 40 HB2 PRO 7 2HB PRO 7 -8.210 12.836 3.527 41 HB3 PRO 7 1HB PRO 7 -7.062 13.863 4.395 42 HG2 PRO 7 2HG PRO 7 -7.177 13.183 1.492 43 HG3 PRO 7 1HG PRO 7 -6.715 14.706 2.268 44 HD2 PRO 7 2HD PRO 7 -4.952 12.744 1.302 45 HD3 PRO 7 1HD PRO 7 -4.535 14.073 2.401 46 H GLN 8 H GLN 8 -5.270 10.328 2.235 47 HA GLN 8 HA GLN 8 -7.748 8.887 1.630 48 HB2 GLN 8 2HB GLN 8 -5.095 8.913 0.195 49 HB3 GLN 8 1HB GLN 8 -6.551 8.095 -0.346 50 HG2 GLN 8 2HG GLN 8 -6.361 11.065 0.053 51 HG3 GLN 8 1HG GLN 8 -6.023 10.255 -1.472 52 HE21 GLN 8 1HE2 GLN 8 -7.652 11.348 -2.472 53 HE22 GLN 8 2HE2 GLN 8 -9.316 11.001 -2.236 54 H THR 9 H THR 9 -8.006 7.025 2.683 55 HA THR 9 HA THR 9 -5.711 5.490 3.527 56 HB THR 9 HB THR 9 -8.686 4.861 3.703 57 HG1 THR 9 1HG THR 9 -8.486 6.328 5.233 58 HG21 THR 9 1HG2 THR 9 -7.283 2.821 3.741 59 HG22 THR 9 2HG2 THR 9 -8.014 3.119 5.319 60 HG23 THR 9 3HG2 THR 9 -6.318 3.515 5.044 61 H TYR 10 H TYR 10 -4.780 4.101 2.457 62 HA TYR 10 HA TYR 10 -5.795 3.383 -0.174 63 HB2 TYR 10 2HB TYR 10 -3.698 4.705 -0.009 64 HB3 TYR 10 1HB TYR 10 -2.997 3.447 0.972 65 HD1 TYR 10 1HD TYR 10 -2.326 1.362 -0.006 66 HD2 TYR 10 2HD TYR 10 -4.033 4.440 -2.314 67 HE1 TYR 10 1HE TYR 10 -1.512 0.243 -2.060 68 HE2 TYR 10 2HE TYR 10 -3.249 3.365 -4.379 69 HH TYR 10 HH TYR 10 -1.473 1.824 -5.016 70 H THR 11 H THR 11 -6.132 1.260 -0.586 71 HA THR 11 HA THR 11 -5.265 -0.743 1.374 72 HB THR 11 HB THR 11 -7.821 -0.822 -0.258 73 HG1 THR 11 1HG THR 11 -8.559 0.601 1.064 74 HG21 THR 11 1HG2 THR 11 -6.999 -2.976 0.616 75 HG22 THR 11 2HG2 THR 11 -8.503 -2.507 1.408 76 HG23 THR 11 3HG2 THR 11 -6.965 -2.303 2.245 77 H PHE 12 H PHE 12 -4.641 -2.713 0.482 78 HA PHE 12 HA PHE 12 -4.350 -2.654 -2.415 79 HB2 PHE 12 2HB PHE 12 -2.182 -2.388 -0.990 80 HB3 PHE 12 1HB PHE 12 -2.473 -4.081 -0.579 81 HD1 PHE 12 1HD PHE 12 -1.705 -5.777 -1.929 82 HD2 PHE 12 2HD PHE 12 -2.102 -1.855 -3.454 83 HE1 PHE 12 1HE PHE 12 -0.661 -6.513 -4.027 84 HE2 PHE 12 2HE PHE 12 -1.043 -2.568 -5.582 85 HZ PHE 12 HZ PHE 12 -0.324 -4.906 -5.859 86 HA PRO 13 HA PRO 13 -7.009 -6.221 -2.452 87 HB2 PRO 13 2HB PRO 13 -5.093 -7.092 -4.566 88 HB3 PRO 13 1HB PRO 13 -6.859 -7.056 -4.600 89 HG2 PRO 13 2HG PRO 13 -5.440 -5.177 -5.849 90 HG3 PRO 13 1HG PRO 13 -6.941 -4.779 -4.999 91 HD2 PRO 13 2HD PRO 13 -4.117 -4.218 -4.190 92 HD3 PRO 13 1HD PRO 13 -5.616 -3.318 -3.863 93 H THR 14 H THR 14 -3.572 -7.110 -3.020 94 HA THR 14 HA THR 14 -4.034 -9.392 -1.293 95 HB THR 14 HB THR 14 -1.793 -10.145 -2.385 96 HG1 THR 14 1HG THR 14 -1.449 -9.237 -4.418 97 HG21 THR 14 1HG2 THR 14 -4.351 -9.971 -3.994 98 HG22 THR 14 2HG2 THR 14 -3.959 -11.222 -2.813 99 HG23 THR 14 3HG2 THR 14 -3.025 -11.092 -4.304 100 H CYS 15 H CYS 15 -3.490 -9.073 0.714 101 HA CYS 15 HA CYS 15 -1.834 -7.072 1.723 102 HB2 CYS 15 2HB CYS 15 -3.598 -8.176 3.029 103 HB3 CYS 15 1HB CYS 15 -2.707 -9.686 2.992 104 H GLU 16 H GLU 16 -1.092 -10.343 0.711 105 HA GLU 16 HA GLU 16 1.449 -10.635 1.801 106 HB2 GLU 16 2HB GLU 16 0.188 -12.434 0.699 107 HB3 GLU 16 1HB GLU 16 0.381 -11.623 -0.847 108 HG2 GLU 16 2HG GLU 16 1.932 -13.416 -0.692 109 HG3 GLU 16 1HG GLU 16 2.807 -11.887 -0.647 110 H GLU 17 H GLU 17 0.503 -9.488 -1.410 111 HA GLU 17 HA GLU 17 3.120 -8.747 -2.219 112 HB2 GLU 17 2HB GLU 17 0.426 -8.092 -3.331 113 HB3 GLU 17 1HB GLU 17 1.949 -7.698 -4.121 114 HG2 GLU 17 2HG GLU 17 2.474 -10.055 -4.279 115 HG3 GLU 17 1HG GLU 17 0.975 -10.452 -3.437 116 H ALA 18 H ALA 18 0.613 -7.156 -0.508 117 HA ALA 18 HA ALA 18 1.162 -4.491 -1.071 118 HB1 ALA 18 1HB ALA 18 -0.012 -3.947 0.949 119 HB2 ALA 18 2HB ALA 18 0.215 -5.587 1.562 120 HB3 ALA 18 3HB ALA 18 -0.807 -5.306 0.153 121 H LYS 19 H LYS 19 3.111 -6.680 0.620 122 HA LYS 19 HA LYS 19 4.577 -4.632 2.062 123 HB2 LYS 19 2HB LYS 19 5.118 -7.574 1.686 124 HB3 LYS 19 1HB LYS 19 6.095 -6.507 2.684 125 HG2 LYS 19 2HG LYS 19 4.114 -6.052 4.076 126 HG3 LYS 19 1HG LYS 19 3.196 -7.204 3.106 127 HD2 LYS 19 2HD LYS 19 5.697 -7.869 4.663 128 HD3 LYS 19 1HD LYS 19 4.059 -8.154 5.243 129 HE2 LYS 19 2HE LYS 19 5.294 -9.367 2.764 130 HE3 LYS 19 1HE LYS 19 5.085 -10.181 4.309 131 HZ1 LYS 19 1HZ LYS 19 2.677 -9.903 4.065 132 HZ2 LYS 19 2HZ LYS 19 3.336 -10.782 2.793 133 HZ3 LYS 19 3HZ LYS 19 2.908 -9.174 2.560 134 H LYS 20 H LYS 20 4.742 -6.337 -0.933 135 HA LYS 20 HA LYS 20 7.451 -5.457 -1.508 136 HB2 LYS 20 2HB LYS 20 6.759 -7.704 -2.201 137 HB3 LYS 20 1HB LYS 20 5.441 -7.023 -3.138 138 HG2 LYS 20 2HG LYS 20 7.048 -5.989 -4.646 139 HG3 LYS 20 1HG LYS 20 8.377 -6.627 -3.674 140 HD2 LYS 20 2HD LYS 20 7.699 -8.895 -4.151 141 HD3 LYS 20 1HD LYS 20 6.267 -8.310 -4.998 142 HE2 LYS 20 2HE LYS 20 9.111 -7.787 -5.827 143 HE3 LYS 20 1HE LYS 20 8.060 -9.019 -6.527 144 HZ1 LYS 20 1HZ LYS 20 6.539 -7.218 -7.186 145 HZ2 LYS 20 2HZ LYS 20 8.053 -7.107 -7.894 146 HZ3 LYS 20 3HZ LYS 20 7.668 -6.078 -6.626 147 H MET 21 H MET 21 4.133 -4.897 -2.445 148 HA MET 21 HA MET 21 4.858 -2.706 -4.164 149 HB2 MET 21 2HB MET 21 2.915 -4.045 -4.799 150 HB3 MET 21 1HB MET 21 2.157 -3.723 -3.251 151 HG2 MET 21 2HG MET 21 1.173 -2.361 -5.012 152 HG3 MET 21 1HG MET 21 1.964 -1.363 -3.798 153 HE1 MET 21 1HE MET 21 3.640 -2.173 -8.026 154 HE2 MET 21 2HE MET 21 2.077 -2.753 -7.454 155 HE3 MET 21 3HE MET 21 3.563 -3.423 -6.785 156 H LYS 22 H LYS 22 5.835 -1.281 -2.964 157 HA LYS 22 HA LYS 22 4.583 -0.330 -0.546 158 HB2 LYS 22 2HB LYS 22 7.214 0.363 -1.855 159 HB3 LYS 22 1HB LYS 22 6.650 1.019 -0.322 160 HG2 LYS 22 2HG LYS 22 6.653 -1.181 0.670 161 HG3 LYS 22 1HG LYS 22 7.108 -1.902 -0.873 162 HD2 LYS 22 2HD LYS 22 9.193 -0.652 -0.839 163 HD3 LYS 22 1HD LYS 22 8.740 0.068 0.707 164 HE2 LYS 22 2HE LYS 22 10.294 -1.819 0.999 165 HE3 LYS 22 1HE LYS 22 8.733 -2.118 1.754 166 HZ1 LYS 22 1HZ LYS 22 8.131 -3.590 0.030 167 HZ2 LYS 22 2HZ LYS 22 9.710 -3.996 0.477 168 HZ3 LYS 22 3HZ LYS 22 9.444 -3.132 -0.935 169 H LYS 23 H LYS 23 4.361 2.016 -0.319 170 HA LYS 23 HA LYS 23 3.286 3.018 -2.835 171 HB2 LYS 23 2HB LYS 23 2.374 3.720 -0.027 172 HB3 LYS 23 1HB LYS 23 1.648 4.284 -1.517 173 HG2 LYS 23 2HG LYS 23 0.208 2.598 -0.635 174 HG3 LYS 23 1HG LYS 23 1.038 1.867 -2.007 175 HD2 LYS 23 2HD LYS 23 2.627 0.803 -0.455 176 HD3 LYS 23 1HD LYS 23 1.781 1.529 0.903 177 HE2 LYS 23 2HE LYS 23 -0.181 0.217 0.423 178 HE3 LYS 23 1HE LYS 23 0.566 -0.414 -1.050 179 HZ1 LYS 23 1HZ LYS 23 1.709 -0.800 1.651 180 HZ2 LYS 23 2HZ LYS 23 2.191 -1.556 0.224 181 HZ3 LYS 23 3HZ LYS 23 0.706 -1.929 0.925 182 H ARG 24 H ARG 24 3.517 5.288 -3.193 183 HA ARG 24 HA ARG 24 5.671 6.449 -1.592 184 HB2 ARG 24 2HB ARG 24 6.593 5.530 -3.673 185 HB3 ARG 24 1HB ARG 24 5.449 6.473 -4.600 186 HG2 ARG 24 2HG ARG 24 7.717 7.398 -4.670 187 HG3 ARG 24 1HG ARG 24 6.559 8.518 -3.963 188 HD2 ARG 24 2HD ARG 24 8.135 6.734 -2.169 189 HD3 ARG 24 1HD ARG 24 8.928 8.138 -2.878 190 HE ARG 24 HE ARG 24 6.739 9.246 -1.894 191 HH11 ARG 24 1HH1 ARG 24 8.913 6.925 -0.318 192 HH12 ARG 24 2HH1 ARG 24 8.719 7.621 1.224 193 HH21 ARG 24 1HH2 ARG 24 6.511 10.161 0.204 194 HH22 ARG 24 2HH2 ARG 24 7.337 9.456 1.538 195 H CYS 25 H CYS 25 4.427 7.786 -0.484 196 HA CYS 25 HA CYS 25 3.207 9.963 -2.001 197 HB2 CYS 25 2HB CYS 25 2.192 8.733 0.576 198 HB3 CYS 25 1HB CYS 25 1.555 10.199 -0.146 Start of MODEL 2 1 H1 CYS 1 1HT CYS 1 -3.744 -4.627 6.675 2 H2 CYS 1 2HT CYS 1 -3.247 -6.223 6.422 3 H3 CYS 1 3HT CYS 1 -4.646 -5.660 5.698 4 HA CYS 1 HA CYS 1 -1.958 -4.630 5.198 5 HB2 CYS 1 2HB CYS 1 -3.579 -6.649 3.684 6 HB3 CYS 1 1HB CYS 1 -2.287 -5.716 2.933 7 H SER 2 H SER 2 -2.721 -2.555 5.418 8 HA SER 2 HA SER 2 -4.231 -1.657 3.109 9 HB2 SER 2 2HB SER 2 -4.280 -0.498 5.905 10 HB3 SER 2 1HB SER 2 -5.219 0.066 4.522 11 HG SER 2 HG SER 2 -6.183 -1.405 6.167 12 H TYR 3 H TYR 3 -3.592 0.498 2.508 13 HA TYR 3 HA TYR 3 -0.786 1.080 3.112 14 HB2 TYR 3 2HB TYR 3 -1.058 0.145 0.887 15 HB3 TYR 3 1HB TYR 3 -2.396 1.217 0.542 16 HD1 TYR 3 1HD TYR 3 1.259 1.089 1.115 17 HD2 TYR 3 2HD TYR 3 -2.011 3.324 -0.429 18 HE1 TYR 3 1HE TYR 3 2.821 2.635 0.038 19 HE2 TYR 3 2HE TYR 3 -0.482 4.872 -1.491 20 HH TYR 3 HH TYR 3 1.806 5.612 -1.311 21 H THR 4 H THR 4 -0.347 3.464 3.004 22 HA THR 4 HA THR 4 -2.778 5.047 3.251 23 HB THR 4 HB THR 4 -0.380 5.315 5.093 24 HG1 THR 4 1HG THR 4 -1.482 3.468 5.634 25 HG21 THR 4 1HG2 THR 4 -3.122 6.606 5.155 26 HG22 THR 4 2HG2 THR 4 -1.616 7.415 4.724 27 HG23 THR 4 3HG2 THR 4 -1.859 6.820 6.367 28 H CYS 5 H CYS 5 -2.727 6.781 2.021 29 HA CYS 5 HA CYS 5 -0.143 7.879 1.198 30 HB2 CYS 5 2HB CYS 5 -1.328 6.662 -0.659 31 HB3 CYS 5 1HB CYS 5 -2.707 7.711 -0.423 32 HA DPR 6 HA DPR 6 -1.496 11.924 2.558 33 HB2 DPR 6 1HB DPR 6 -0.555 10.822 5.167 34 HB3 DPR 6 2HB DPR 6 -0.159 12.388 4.428 35 HG2 DPR 6 1HG DPR 6 1.622 10.454 4.393 36 HG3 DPR 6 2HG DPR 6 1.329 11.377 2.905 37 HD2 DPR 6 1HD DPR 6 0.357 8.642 3.664 38 HD3 DPR 6 2HD DPR 6 1.003 9.232 2.116 39 HA PRO 7 HA PRO 7 -5.023 11.379 5.349 40 HB2 PRO 7 2HB PRO 7 -6.816 12.773 3.920 41 HB3 PRO 7 1HB PRO 7 -5.507 13.581 4.792 42 HG2 PRO 7 2HG PRO 7 -5.701 12.889 1.890 43 HG3 PRO 7 1HG PRO 7 -5.139 14.398 2.636 44 HD2 PRO 7 2HD PRO 7 -3.462 12.444 1.713 45 HD3 PRO 7 1HD PRO 7 -3.044 13.549 3.037 46 H GLN 8 H GLN 8 -4.464 9.916 2.428 47 HA GLN 8 HA GLN 8 -7.139 8.745 2.194 48 HB2 GLN 8 2HB GLN 8 -6.252 9.634 0.130 49 HB3 GLN 8 1HB GLN 8 -4.770 8.715 0.328 50 HG2 GLN 8 2HG GLN 8 -6.175 6.625 0.185 51 HG3 GLN 8 1HG GLN 8 -7.519 7.661 -0.290 52 HE21 GLN 8 1HE2 GLN 8 -7.638 6.670 -2.320 53 HE22 GLN 8 2HE2 GLN 8 -6.471 6.972 -3.553 54 H THR 9 H THR 9 -7.279 7.017 3.589 55 HA THR 9 HA THR 9 -5.107 5.143 3.718 56 HB THR 9 HB THR 9 -7.966 4.838 4.720 57 HG1 THR 9 1HG THR 9 -5.757 5.503 6.361 58 HG21 THR 9 1HG2 THR 9 -6.702 2.721 4.565 59 HG22 THR 9 2HG2 THR 9 -6.991 3.164 6.247 60 HG23 THR 9 3HG2 THR 9 -5.403 3.428 5.525 61 H TYR 10 H TYR 10 -4.969 3.325 2.543 62 HA TYR 10 HA TYR 10 -6.836 3.075 0.283 63 HB2 TYR 10 2HB TYR 10 -4.552 4.126 -0.017 64 HB3 TYR 10 1HB TYR 10 -3.875 2.585 0.444 65 HD1 TYR 10 1HD TYR 10 -5.710 4.433 -2.095 66 HD2 TYR 10 2HD TYR 10 -3.806 0.763 -1.145 67 HE1 TYR 10 1HE TYR 10 -5.701 3.847 -4.458 68 HE2 TYR 10 2HE TYR 10 -3.792 0.145 -3.521 69 HH TYR 10 HH TYR 10 -4.971 0.718 -5.582 70 H THR 11 H THR 11 -7.773 1.054 0.304 71 HA THR 11 HA THR 11 -6.582 -1.016 1.958 72 HB THR 11 HB THR 11 -9.124 -1.130 0.269 73 HG1 THR 11 1HG THR 11 -8.972 0.499 2.046 74 HG21 THR 11 1HG2 THR 11 -9.732 -2.991 1.761 75 HG22 THR 11 2HG2 THR 11 -8.211 -2.802 2.630 76 HG23 THR 11 3HG2 THR 11 -8.204 -3.329 0.948 77 H PHE 12 H PHE 12 -5.461 -2.735 1.052 78 HA PHE 12 HA PHE 12 -5.032 -2.443 -1.819 79 HB2 PHE 12 2HB PHE 12 -3.137 -2.254 0.029 80 HB3 PHE 12 1HB PHE 12 -3.233 -4.004 -0.019 81 HD1 PHE 12 1HD PHE 12 -2.435 -1.013 -1.988 82 HD2 PHE 12 2HD PHE 12 -2.373 -5.262 -1.857 83 HE1 PHE 12 1HE PHE 12 -0.989 -1.054 -3.977 84 HE2 PHE 12 2HE PHE 12 -0.946 -5.307 -3.824 85 HZ PHE 12 HZ PHE 12 -0.243 -3.212 -4.897 86 HA PRO 13 HA PRO 13 -7.171 -6.315 -2.515 87 HB2 PRO 13 2HB PRO 13 -5.678 -7.086 -4.742 88 HB3 PRO 13 1HB PRO 13 -7.125 -6.083 -4.785 89 HG2 PRO 13 2HG PRO 13 -4.257 -5.290 -4.885 90 HG3 PRO 13 1HG PRO 13 -5.651 -4.560 -5.696 91 HD2 PRO 13 2HD PRO 13 -4.497 -3.436 -3.558 92 HD3 PRO 13 1HD PRO 13 -6.249 -3.336 -3.827 93 H THR 14 H THR 14 -3.680 -6.635 -3.303 94 HA THR 14 HA THR 14 -3.706 -9.214 -2.086 95 HB THR 14 HB THR 14 -1.284 -9.096 -3.089 96 HG1 THR 14 1HG THR 14 -1.372 -7.667 -4.960 97 HG21 THR 14 1HG2 THR 14 -3.115 -10.531 -3.905 98 HG22 THR 14 2HG2 THR 14 -2.187 -9.857 -5.242 99 HG23 THR 14 3HG2 THR 14 -3.759 -9.173 -4.826 100 H CYS 15 H CYS 15 -3.321 -9.338 -0.047 101 HA CYS 15 HA CYS 15 -2.307 -7.310 1.592 102 HB2 CYS 15 2HB CYS 15 -3.853 -8.959 2.410 103 HB3 CYS 15 1HB CYS 15 -2.740 -10.264 2.059 104 H GLU 16 H GLU 16 -0.748 -10.082 0.084 105 HA GLU 16 HA GLU 16 1.633 -9.888 1.611 106 HB2 GLU 16 2HB GLU 16 0.676 -11.873 0.259 107 HB3 GLU 16 1HB GLU 16 1.458 -11.111 -1.120 108 HG2 GLU 16 2HG GLU 16 2.864 -12.805 -0.198 109 HG3 GLU 16 1HG GLU 16 3.601 -11.220 0.063 110 H GLU 17 H GLU 17 0.471 -8.477 -1.354 111 HA GLU 17 HA GLU 17 3.019 -7.404 -2.148 112 HB2 GLU 17 2HB GLU 17 1.414 -8.065 -3.845 113 HB3 GLU 17 1HB GLU 17 0.214 -6.975 -3.185 114 HG2 GLU 17 2HG GLU 17 1.172 -6.105 -5.243 115 HG3 GLU 17 1HG GLU 17 1.560 -5.063 -3.882 116 H ALA 18 H ALA 18 0.239 -6.397 -0.345 117 HA ALA 18 HA ALA 18 0.547 -3.625 -0.358 118 HB1 ALA 18 1HB ALA 18 -0.758 -3.616 1.692 119 HB2 ALA 18 2HB ALA 18 -0.419 -5.333 1.922 120 HB3 ALA 18 3HB ALA 18 -1.398 -4.808 0.555 121 H LYS 19 H LYS 19 2.220 -6.054 1.451 122 HA LYS 19 HA LYS 19 3.561 -4.292 3.312 123 HB2 LYS 19 2HB LYS 19 4.334 -7.082 2.470 124 HB3 LYS 19 1HB LYS 19 4.765 -6.267 3.959 125 HG2 LYS 19 2HG LYS 19 2.532 -6.450 4.793 126 HG3 LYS 19 1HG LYS 19 1.940 -7.018 3.227 127 HD2 LYS 19 2HD LYS 19 3.473 -8.969 3.435 128 HD3 LYS 19 1HD LYS 19 3.858 -8.434 5.067 129 HE2 LYS 19 2HE LYS 19 1.582 -8.781 5.760 130 HE3 LYS 19 1HE LYS 19 1.085 -9.119 4.100 131 HZ1 LYS 19 1HZ LYS 19 1.394 -11.206 5.286 132 HZ2 LYS 19 2HZ LYS 19 2.950 -10.746 5.735 133 HZ3 LYS 19 3HZ LYS 19 2.601 -11.023 4.112 134 H LYS 20 H LYS 20 3.965 -5.307 0.098 135 HA LYS 20 HA LYS 20 6.851 -4.831 -0.020 136 HB2 LYS 20 2HB LYS 20 6.183 -6.978 -0.815 137 HB3 LYS 20 1HB LYS 20 4.860 -6.300 -1.734 138 HG2 LYS 20 2HG LYS 20 6.462 -5.327 -3.303 139 HG3 LYS 20 1HG LYS 20 7.792 -6.016 -2.365 140 HD2 LYS 20 2HD LYS 20 7.159 -8.217 -2.886 141 HD3 LYS 20 1HD LYS 20 5.562 -7.715 -3.436 142 HE2 LYS 20 2HE LYS 20 8.148 -6.990 -4.808 143 HE3 LYS 20 1HE LYS 20 7.114 -8.339 -5.280 144 HZ1 LYS 20 1HZ LYS 20 5.304 -6.683 -5.587 145 HZ2 LYS 20 2HZ LYS 20 6.588 -6.506 -6.661 146 HZ3 LYS 20 3HZ LYS 20 6.427 -5.438 -5.378 147 H MET 21 H MET 21 3.858 -3.418 -0.792 148 HA MET 21 HA MET 21 4.663 -1.915 -3.047 149 HB2 MET 21 2HB MET 21 2.290 -2.403 -2.605 150 HB3 MET 21 1HB MET 21 2.366 -1.426 -1.146 151 HG2 MET 21 2HG MET 21 1.328 -0.236 -3.038 152 HG3 MET 21 1HG MET 21 2.770 0.570 -2.426 153 HE1 MET 21 1HE MET 21 2.683 -2.658 -4.743 154 HE2 MET 21 2HE MET 21 2.687 -1.913 -6.342 155 HE3 MET 21 3HE MET 21 1.298 -1.706 -5.274 156 H LYS 22 H LYS 22 5.998 -0.431 -3.048 157 HA LYS 22 HA LYS 22 6.834 0.864 -0.643 158 HB2 LYS 22 2HB LYS 22 7.783 1.327 -3.474 159 HB3 LYS 22 1HB LYS 22 8.574 1.913 -2.010 160 HG2 LYS 22 2HG LYS 22 8.843 -0.440 -1.273 161 HG3 LYS 22 1HG LYS 22 8.189 -0.959 -2.820 162 HD2 LYS 22 2HD LYS 22 10.058 0.221 -3.946 163 HD3 LYS 22 1HD LYS 22 10.716 0.606 -2.353 164 HE2 LYS 22 2HE LYS 22 10.256 -2.157 -3.468 165 HE3 LYS 22 1HE LYS 22 11.814 -1.362 -3.282 166 HZ1 LYS 22 1HZ LYS 22 9.984 -2.130 -1.056 167 HZ2 LYS 22 2HZ LYS 22 11.456 -1.369 -0.852 168 HZ3 LYS 22 3HZ LYS 22 11.396 -2.929 -1.476 169 H LYS 23 H LYS 23 6.752 3.026 -0.177 170 HA LYS 23 HA LYS 23 4.185 4.030 -0.804 171 HB2 LYS 23 2HB LYS 23 6.335 5.106 0.991 172 HB3 LYS 23 1HB LYS 23 4.736 5.825 0.824 173 HG2 LYS 23 2HG LYS 23 3.699 3.791 1.608 174 HG3 LYS 23 1HG LYS 23 5.271 2.997 1.697 175 HD2 LYS 23 2HD LYS 23 5.967 4.589 3.420 176 HD3 LYS 23 1HD LYS 23 4.396 5.392 3.306 177 HE2 LYS 23 2HE LYS 23 3.266 3.395 4.020 178 HE3 LYS 23 1HE LYS 23 4.772 2.490 4.005 179 HZ1 LYS 23 1HZ LYS 23 4.157 4.770 5.814 180 HZ2 LYS 23 2HZ LYS 23 5.582 3.853 5.805 181 HZ3 LYS 23 3HZ LYS 23 4.121 3.132 6.217 182 H ARG 24 H ARG 24 3.836 4.823 -2.627 183 HA ARG 24 HA ARG 24 5.395 7.133 -3.542 184 HB2 ARG 24 2HB ARG 24 5.378 5.331 -5.200 185 HB3 ARG 24 1HB ARG 24 3.628 5.216 -5.085 186 HG2 ARG 24 2HG ARG 24 3.418 7.468 -6.018 187 HG3 ARG 24 1HG ARG 24 5.176 7.580 -6.128 188 HD2 ARG 24 2HD ARG 24 3.481 5.517 -7.506 189 HD3 ARG 24 1HD ARG 24 4.119 6.973 -8.275 190 HE ARG 24 HE ARG 24 6.339 5.966 -7.416 191 HH11 ARG 24 1HH1 ARG 24 3.627 4.140 -8.812 192 HH12 ARG 24 2HH1 ARG 24 4.594 2.938 -9.506 193 HH21 ARG 24 1HH2 ARG 24 7.696 4.326 -8.402 194 HH22 ARG 24 2HH2 ARG 24 6.974 3.030 -9.240 195 H CYS 25 H CYS 25 4.346 8.926 -2.923 196 HA CYS 25 HA CYS 25 1.482 9.020 -3.245 197 HB2 CYS 25 2HB CYS 25 2.021 8.199 -0.903 198 HB3 CYS 25 1HB CYS 25 2.812 9.743 -0.624 Start of MODEL 3 1 H1 CYS 1 1HT CYS 1 -3.568 -5.003 6.812 2 H2 CYS 1 2HT CYS 1 -3.030 -6.474 6.167 3 H3 CYS 1 3HT CYS 1 -4.370 -5.691 5.515 4 HA CYS 1 HA CYS 1 -1.694 -4.545 5.522 5 HB2 CYS 1 2HB CYS 1 -3.142 -6.104 3.384 6 HB3 CYS 1 1HB CYS 1 -1.780 -5.047 3.045 7 H SER 2 H SER 2 -2.349 -2.486 6.020 8 HA SER 2 HA SER 2 -4.224 -1.229 4.157 9 HB2 SER 2 2HB SER 2 -3.332 -0.320 6.909 10 HB3 SER 2 1HB SER 2 -4.566 0.437 5.902 11 HG SER 2 HG SER 2 -5.799 -1.401 6.089 12 H TYR 3 H TYR 3 -3.561 0.838 3.354 13 HA TYR 3 HA TYR 3 -0.751 1.518 3.750 14 HB2 TYR 3 2HB TYR 3 -0.982 0.343 1.571 15 HB3 TYR 3 1HB TYR 3 -2.285 1.432 1.116 16 HD1 TYR 3 1HD TYR 3 1.348 1.321 1.910 17 HD2 TYR 3 2HD TYR 3 -1.813 3.457 0.031 18 HE1 TYR 3 1HE TYR 3 2.983 2.860 0.935 19 HE2 TYR 3 2HE TYR 3 -0.232 4.984 -0.952 20 HH TYR 3 HH TYR 3 2.120 5.798 -0.428 21 H THR 4 H THR 4 -0.458 3.891 3.365 22 HA THR 4 HA THR 4 -3.007 5.310 3.459 23 HB THR 4 HB THR 4 -0.562 5.962 5.134 24 HG1 THR 4 1HG THR 4 -1.875 4.122 5.765 25 HG21 THR 4 1HG2 THR 4 -3.318 7.226 5.075 26 HG22 THR 4 2HG2 THR 4 -1.841 7.968 4.463 27 HG23 THR 4 3HG2 THR 4 -2.015 7.647 6.189 28 H CYS 5 H CYS 5 -3.175 6.829 2.009 29 HA CYS 5 HA CYS 5 -0.739 7.978 0.877 30 HB2 CYS 5 2HB CYS 5 -1.846 6.430 -0.740 31 HB3 CYS 5 1HB CYS 5 -3.320 7.375 -0.593 32 HA DPR 6 HA DPR 6 -2.599 12.012 1.403 33 HB2 DPR 6 1HB DPR 6 -0.916 11.919 3.854 34 HB3 DPR 6 2HB DPR 6 -0.975 13.169 2.598 35 HG2 DPR 6 1HG DPR 6 1.083 11.515 2.739 36 HG3 DPR 6 2HG DPR 6 0.383 11.934 1.162 37 HD2 DPR 6 1HD DPR 6 0.021 9.456 2.803 38 HD3 DPR 6 2HD DPR 6 0.279 9.634 1.053 39 HA PRO 7 HA PRO 7 -5.142 11.606 5.130 40 HB2 PRO 7 2HB PRO 7 -7.409 12.571 4.104 41 HB3 PRO 7 1HB PRO 7 -6.043 13.641 4.436 42 HG2 PRO 7 2HG PRO 7 -6.969 12.500 1.834 43 HG3 PRO 7 1HG PRO 7 -6.349 14.121 2.186 44 HD2 PRO 7 2HD PRO 7 -4.859 12.050 1.090 45 HD3 PRO 7 1HD PRO 7 -4.183 13.464 1.924 46 H GLN 8 H GLN 8 -5.088 9.730 2.400 47 HA GLN 8 HA GLN 8 -7.633 8.397 2.971 48 HB2 GLN 8 2HB GLN 8 -5.822 8.151 0.585 49 HB3 GLN 8 1HB GLN 8 -7.328 7.286 0.827 50 HG2 GLN 8 2HG GLN 8 -8.543 9.401 0.779 51 HG3 GLN 8 1HG GLN 8 -7.023 10.262 0.534 52 HE21 GLN 8 1HE2 GLN 8 -7.722 7.138 -0.922 53 HE22 GLN 8 2HE2 GLN 8 -7.822 7.710 -2.532 54 H THR 9 H THR 9 -7.441 6.714 4.292 55 HA THR 9 HA THR 9 -5.099 5.015 4.212 56 HB THR 9 HB THR 9 -7.798 4.438 5.504 57 HG1 THR 9 1HG THR 9 -7.262 6.207 6.569 58 HG21 THR 9 1HG2 THR 9 -4.994 3.480 6.153 59 HG22 THR 9 2HG2 THR 9 -6.225 2.537 5.317 60 HG23 THR 9 3HG2 THR 9 -6.465 3.006 7.002 61 H TYR 10 H TYR 10 -4.774 3.869 2.656 62 HA TYR 10 HA TYR 10 -6.854 3.297 0.744 63 HB2 TYR 10 2HB TYR 10 -4.788 4.429 0.017 64 HB3 TYR 10 1HB TYR 10 -3.838 3.081 0.597 65 HD1 TYR 10 1HD TYR 10 -3.389 1.301 -0.793 66 HD2 TYR 10 2HD TYR 10 -6.469 3.986 -1.775 67 HE1 TYR 10 1HE TYR 10 -3.585 0.208 -3.016 68 HE2 TYR 10 2HE TYR 10 -6.720 2.937 -4.007 69 HH TYR 10 HH TYR 10 -5.327 1.607 -5.559 70 H THR 11 H THR 11 -7.600 1.332 0.452 71 HA THR 11 HA THR 11 -6.547 -0.893 1.993 72 HB THR 11 HB THR 11 -8.846 -0.795 0.017 73 HG1 THR 11 1HG THR 11 -8.595 0.263 2.491 74 HG21 THR 11 1HG2 THR 11 -8.214 -2.676 2.298 75 HG22 THR 11 2HG2 THR 11 -8.067 -3.040 0.580 76 HG23 THR 11 3HG2 THR 11 -9.658 -2.749 1.288 77 H PHE 12 H PHE 12 -5.008 -2.081 1.117 78 HA PHE 12 HA PHE 12 -4.508 -1.685 -1.677 79 HB2 PHE 12 2HB PHE 12 -2.740 -1.788 0.258 80 HB3 PHE 12 1HB PHE 12 -2.893 -3.530 0.043 81 HD1 PHE 12 1HD PHE 12 -1.880 -0.408 -1.481 82 HD2 PHE 12 2HD PHE 12 -2.018 -4.613 -1.930 83 HE1 PHE 12 1HE PHE 12 -0.321 -0.243 -3.402 84 HE2 PHE 12 2HE PHE 12 -0.474 -4.480 -3.840 85 HZ PHE 12 HZ PHE 12 0.381 -2.291 -4.580 86 HA PRO 13 HA PRO 13 -6.957 -5.141 -2.998 87 HB2 PRO 13 2HB PRO 13 -5.230 -5.888 -5.085 88 HB3 PRO 13 1HB PRO 13 -6.584 -4.761 -5.198 89 HG2 PRO 13 2HG PRO 13 -3.679 -4.197 -4.824 90 HG3 PRO 13 1HG PRO 13 -4.882 -3.298 -5.764 91 HD2 PRO 13 2HD PRO 13 -4.039 -2.396 -3.447 92 HD3 PRO 13 1HD PRO 13 -5.765 -2.273 -3.866 93 H THR 14 H THR 14 -3.452 -5.760 -3.126 94 HA THR 14 HA THR 14 -4.019 -8.427 -2.144 95 HB THR 14 HB THR 14 -1.619 -8.774 -3.050 96 HG1 THR 14 1HG THR 14 -1.676 -7.175 -5.037 97 HG21 THR 14 1HG2 THR 14 -2.510 -9.245 -5.261 98 HG22 THR 14 2HG2 THR 14 -3.931 -8.258 -4.918 99 HG23 THR 14 3HG2 THR 14 -3.652 -9.754 -4.020 100 H CYS 15 H CYS 15 -3.391 -8.912 -0.172 101 HA CYS 15 HA CYS 15 -2.056 -7.021 1.485 102 HB2 CYS 15 2HB CYS 15 -3.793 -8.698 2.242 103 HB3 CYS 15 1HB CYS 15 -2.619 -9.964 1.967 104 H GLU 16 H GLU 16 -1.197 -9.814 -0.381 105 HA GLU 16 HA GLU 16 1.379 -10.401 0.439 106 HB2 GLU 16 2HB GLU 16 0.541 -10.324 -2.470 107 HB3 GLU 16 1HB GLU 16 1.761 -11.343 -1.741 108 HG2 GLU 16 2HG GLU 16 -0.005 -12.800 -2.146 109 HG3 GLU 16 1HG GLU 16 -0.200 -12.387 -0.445 110 H GLU 17 H GLU 17 0.389 -8.273 -2.213 111 HA GLU 17 HA GLU 17 3.014 -7.305 -2.605 112 HB2 GLU 17 2HB GLU 17 0.396 -6.376 -3.767 113 HB3 GLU 17 1HB GLU 17 1.983 -5.851 -4.314 114 HG2 GLU 17 2HG GLU 17 0.932 -8.678 -4.408 115 HG3 GLU 17 1HG GLU 17 0.997 -7.569 -5.773 116 H ALA 18 H ALA 18 0.294 -6.225 -0.713 117 HA ALA 18 HA ALA 18 0.856 -3.507 -0.435 118 HB1 ALA 18 1HB ALA 18 -0.368 -3.593 1.653 119 HB2 ALA 18 2HB ALA 18 -0.165 -5.346 1.708 120 HB3 ALA 18 3HB ALA 18 -1.155 -4.618 0.445 121 H LYS 19 H LYS 19 2.321 -6.241 1.122 122 HA LYS 19 HA LYS 19 3.864 -4.653 2.994 123 HB2 LYS 19 2HB LYS 19 3.959 -7.591 2.313 124 HB3 LYS 19 1HB LYS 19 4.820 -6.839 3.649 125 HG2 LYS 19 2HG LYS 19 2.729 -6.234 4.715 126 HG3 LYS 19 1HG LYS 19 1.820 -6.859 3.341 127 HD2 LYS 19 2HD LYS 19 3.606 -8.511 5.131 128 HD3 LYS 19 1HD LYS 19 1.855 -8.394 5.283 129 HE2 LYS 19 2HE LYS 19 1.597 -9.328 3.027 130 HE3 LYS 19 1HE LYS 19 3.347 -9.445 2.873 131 HZ1 LYS 19 1HZ LYS 19 1.711 -10.877 4.889 132 HZ2 LYS 19 2HZ LYS 19 3.379 -11.021 4.689 133 HZ3 LYS 19 3HZ LYS 19 2.333 -11.545 3.474 134 H LYS 20 H LYS 20 4.109 -5.530 -0.187 135 HA LYS 20 HA LYS 20 7.035 -5.580 -0.328 136 HB2 LYS 20 2HB LYS 20 5.837 -7.331 -1.467 137 HB3 LYS 20 1HB LYS 20 4.778 -6.165 -2.221 138 HG2 LYS 20 2HG LYS 20 6.662 -5.368 -3.577 139 HG3 LYS 20 1HG LYS 20 7.688 -6.609 -2.832 140 HD2 LYS 20 2HD LYS 20 6.304 -8.358 -3.653 141 HD3 LYS 20 1HD LYS 20 5.085 -7.218 -4.200 142 HE2 LYS 20 2HE LYS 20 6.698 -6.348 -5.839 143 HE3 LYS 20 1HE LYS 20 7.853 -7.582 -5.328 144 HZ1 LYS 20 1HZ LYS 20 5.136 -8.152 -6.340 145 HZ2 LYS 20 2HZ LYS 20 6.332 -9.281 -5.982 146 HZ3 LYS 20 3HZ LYS 20 6.532 -8.258 -7.298 147 H MET 21 H MET 21 4.184 -3.810 -1.215 148 HA MET 21 HA MET 21 5.233 -1.861 -2.889 149 HB2 MET 21 2HB MET 21 2.854 -2.410 -2.757 150 HB3 MET 21 1HB MET 21 2.807 -1.858 -1.092 151 HG2 MET 21 2HG MET 21 1.846 -0.201 -2.561 152 HG3 MET 21 1HG MET 21 3.329 0.413 -1.833 153 HE1 MET 21 1HE MET 21 3.317 2.119 -5.337 154 HE2 MET 21 2HE MET 21 3.406 2.361 -3.593 155 HE3 MET 21 3HE MET 21 1.918 1.760 -4.325 156 H LYS 22 H LYS 22 6.458 -0.326 -2.416 157 HA LYS 22 HA LYS 22 6.914 0.530 0.318 158 HB2 LYS 22 2HB LYS 22 8.678 1.930 -0.611 159 HB3 LYS 22 1HB LYS 22 8.828 0.261 -1.134 160 HG2 LYS 22 2HG LYS 22 7.876 0.867 -3.313 161 HG3 LYS 22 1HG LYS 22 7.735 2.539 -2.770 162 HD2 LYS 22 2HD LYS 22 9.743 2.263 -4.107 163 HD3 LYS 22 1HD LYS 22 10.132 2.628 -2.419 164 HE2 LYS 22 2HE LYS 22 10.623 0.289 -1.983 165 HE3 LYS 22 1HE LYS 22 10.143 -0.141 -3.623 166 HZ1 LYS 22 1HZ LYS 22 12.523 -0.028 -3.370 167 HZ2 LYS 22 2HZ LYS 22 12.443 1.562 -2.849 168 HZ3 LYS 22 3HZ LYS 22 12.004 1.167 -4.442 169 H LYS 23 H LYS 23 7.108 3.050 0.516 170 HA LYS 23 HA LYS 23 4.473 3.976 -0.071 171 HB2 LYS 23 2HB LYS 23 6.760 5.306 1.375 172 HB3 LYS 23 1HB LYS 23 5.130 5.964 1.235 173 HG2 LYS 23 2HG LYS 23 4.221 4.047 2.415 174 HG3 LYS 23 1HG LYS 23 5.824 3.326 2.512 175 HD2 LYS 23 2HD LYS 23 5.189 4.348 4.594 176 HD3 LYS 23 1HD LYS 23 6.573 5.198 3.886 177 HE2 LYS 23 2HE LYS 23 5.035 6.938 3.057 178 HE3 LYS 23 1HE LYS 23 3.687 6.049 3.761 179 HZ1 LYS 23 1HZ LYS 23 4.649 6.396 5.943 180 HZ2 LYS 23 2HZ LYS 23 4.380 7.869 5.176 181 HZ3 LYS 23 3HZ LYS 23 5.940 7.247 5.273 182 H ARG 24 H ARG 24 4.122 4.433 -2.012 183 HA ARG 24 HA ARG 24 5.562 6.572 -3.331 184 HB2 ARG 24 2HB ARG 24 6.693 4.405 -3.949 185 HB3 ARG 24 1HB ARG 24 5.160 3.845 -4.594 186 HG2 ARG 24 2HG ARG 24 5.222 5.729 -6.210 187 HG3 ARG 24 1HG ARG 24 6.824 6.130 -5.584 188 HD2 ARG 24 2HD ARG 24 7.600 3.870 -6.186 189 HD3 ARG 24 1HD ARG 24 6.021 3.543 -6.897 190 HE ARG 24 HE ARG 24 7.057 5.900 -7.979 191 HH11 ARG 24 1HH1 ARG 24 7.577 2.387 -8.163 192 HH12 ARG 24 2HH1 ARG 24 8.308 2.444 -9.696 193 HH21 ARG 24 1HH2 ARG 24 8.003 5.947 -10.127 194 HH22 ARG 24 2HH2 ARG 24 8.545 4.501 -10.837 195 H CYS 25 H CYS 25 3.607 7.744 -3.174 196 HA CYS 25 HA CYS 25 1.494 6.822 -4.914 197 HB2 CYS 25 2HB CYS 25 0.913 5.938 -2.662 198 HB3 CYS 25 1HB CYS 25 0.970 7.579 -2.031 Start of MODEL 4 1 H1 CYS 1 1HT CYS 1 -3.462 -4.726 4.249 2 H2 CYS 1 2HT CYS 1 -2.948 -4.023 5.692 3 H3 CYS 1 3HT CYS 1 -2.078 -5.319 5.017 4 HA CYS 1 HA CYS 1 -1.019 -3.206 4.702 5 HB2 CYS 1 2HB CYS 1 -1.982 -4.628 2.216 6 HB3 CYS 1 1HB CYS 1 -0.674 -3.457 2.245 7 H SER 2 H SER 2 -2.110 -1.391 5.351 8 HA SER 2 HA SER 2 -3.514 0.018 3.228 9 HB2 SER 2 2HB SER 2 -4.113 0.161 6.197 10 HB3 SER 2 1HB SER 2 -4.929 1.062 4.927 11 HG SER 2 HG SER 2 -5.941 -0.722 4.243 12 H TYR 3 H TYR 3 -2.989 2.222 3.200 13 HA TYR 3 HA TYR 3 -1.116 3.190 5.167 14 HB2 TYR 3 2HB TYR 3 0.569 3.914 3.637 15 HB3 TYR 3 1HB TYR 3 0.220 2.256 3.178 16 HD1 TYR 3 1HD TYR 3 -1.070 1.834 1.046 17 HD2 TYR 3 2HD TYR 3 0.235 5.709 2.171 18 HE1 TYR 3 1HE TYR 3 -1.347 2.614 -1.279 19 HE2 TYR 3 2HE TYR 3 -0.054 6.495 -0.124 20 HH TYR 3 HH TYR 3 -0.103 5.542 -2.406 21 H THR 4 H THR 4 -0.939 5.619 4.916 22 HA THR 4 HA THR 4 -3.509 6.516 3.899 23 HB THR 4 HB THR 4 -1.775 7.861 5.984 24 HG1 THR 4 1HG THR 4 -3.852 6.950 7.174 25 HG21 THR 4 1HG2 THR 4 -4.674 8.230 5.186 26 HG22 THR 4 2HG2 THR 4 -3.359 9.349 4.821 27 HG23 THR 4 3HG2 THR 4 -3.851 9.079 6.492 28 H CYS 5 H CYS 5 -3.470 7.551 2.099 29 HA CYS 5 HA CYS 5 -1.072 8.994 1.276 30 HB2 CYS 5 2HB CYS 5 -2.013 7.285 -0.313 31 HB3 CYS 5 1HB CYS 5 -3.513 8.201 -0.343 32 HA DPR 6 HA DPR 6 -3.302 12.902 1.403 33 HB2 DPR 6 1HB DPR 6 -1.564 13.215 3.782 34 HB3 DPR 6 2HB DPR 6 -1.733 14.308 2.398 35 HG2 DPR 6 1HG DPR 6 0.464 12.841 2.684 36 HG3 DPR 6 2HG DPR 6 -0.279 13.032 1.087 37 HD2 DPR 6 1HD DPR 6 -0.432 10.725 2.974 38 HD3 DPR 6 2HD DPR 6 -0.183 10.754 1.213 39 HA PRO 7 HA PRO 7 -5.623 12.164 5.230 40 HB2 PRO 7 2HB PRO 7 -7.958 13.139 4.431 41 HB3 PRO 7 1HB PRO 7 -6.590 14.218 4.737 42 HG2 PRO 7 2HG PRO 7 -7.723 13.304 2.137 43 HG3 PRO 7 1HG PRO 7 -7.015 14.869 2.563 44 HD2 PRO 7 2HD PRO 7 -5.718 12.731 1.242 45 HD3 PRO 7 1HD PRO 7 -4.950 14.184 1.913 46 H GLN 8 H GLN 8 -5.593 10.589 2.333 47 HA GLN 8 HA GLN 8 -8.108 9.135 2.680 48 HB2 GLN 8 2HB GLN 8 -6.219 9.340 0.354 49 HB3 GLN 8 1HB GLN 8 -7.670 8.354 0.366 50 HG2 GLN 8 2HG GLN 8 -7.583 11.339 0.704 51 HG3 GLN 8 1HG GLN 8 -7.979 10.487 -0.786 52 HE21 GLN 8 1HE2 GLN 8 -9.523 8.391 0.540 53 HE22 GLN 8 2HE2 GLN 8 -10.980 9.135 1.039 54 H THR 9 H THR 9 -8.045 7.174 3.522 55 HA THR 9 HA THR 9 -5.514 5.770 3.757 56 HB THR 9 HB THR 9 -8.275 4.801 4.554 57 HG1 THR 9 1HG THR 9 -8.165 6.466 5.850 58 HG21 THR 9 1HG2 THR 9 -7.007 3.421 6.145 59 HG22 THR 9 2HG2 THR 9 -5.499 4.125 5.565 60 HG23 THR 9 3HG2 THR 9 -6.470 3.116 4.493 61 H TYR 10 H TYR 10 -4.824 4.306 2.518 62 HA TYR 10 HA TYR 10 -6.521 3.394 0.298 63 HB2 TYR 10 2HB TYR 10 -4.555 4.899 -0.163 64 HB3 TYR 10 1HB TYR 10 -3.526 3.642 0.499 65 HD1 TYR 10 1HD TYR 10 -5.240 4.849 -2.327 66 HD2 TYR 10 2HD TYR 10 -3.513 1.411 -0.643 67 HE1 TYR 10 1HE TYR 10 -5.121 3.836 -4.577 68 HE2 TYR 10 2HE TYR 10 -3.374 0.346 -2.851 69 HH TYR 10 HH TYR 10 -4.557 0.568 -5.066 70 H THR 11 H THR 11 -6.708 1.192 0.120 71 HA THR 11 HA THR 11 -4.933 -0.457 1.763 72 HB THR 11 HB THR 11 -7.878 -0.965 1.205 73 HG1 THR 11 1HG THR 11 -7.524 0.638 2.725 74 HG21 THR 11 1HG2 THR 11 -7.625 -2.862 2.762 75 HG22 THR 11 2HG2 THR 11 -5.906 -2.505 2.920 76 HG23 THR 11 3HG2 THR 11 -6.551 -3.051 1.374 77 H PHE 12 H PHE 12 -3.917 -2.022 0.749 78 HA PHE 12 HA PHE 12 -4.341 -2.170 -2.119 79 HB2 PHE 12 2HB PHE 12 -2.042 -1.817 -0.884 80 HB3 PHE 12 1HB PHE 12 -2.142 -3.556 -0.620 81 HD1 PHE 12 1HD PHE 12 -1.872 -0.925 -3.128 82 HD2 PHE 12 2HD PHE 12 -1.731 -5.105 -2.414 83 HE1 PHE 12 1HE PHE 12 -0.913 -1.269 -5.373 84 HE2 PHE 12 2HE PHE 12 -0.769 -5.454 -4.652 85 HZ PHE 12 HZ PHE 12 -0.360 -3.536 -6.129 86 HA PRO 13 HA PRO 13 -6.791 -5.858 -1.595 87 HB2 PRO 13 2HB PRO 13 -6.115 -7.022 -4.031 88 HB3 PRO 13 1HB PRO 13 -7.396 -5.830 -3.798 89 HG2 PRO 13 2HG PRO 13 -4.587 -5.429 -4.731 90 HG3 PRO 13 1HG PRO 13 -6.084 -4.684 -5.320 91 HD2 PRO 13 2HD PRO 13 -4.442 -3.340 -3.755 92 HD3 PRO 13 1HD PRO 13 -6.199 -3.212 -3.522 93 H THR 14 H THR 14 -3.701 -6.509 -3.242 94 HA THR 14 HA THR 14 -3.499 -8.997 -1.856 95 HB THR 14 HB THR 14 -1.360 -9.050 -3.329 96 HG1 THR 14 1HG THR 14 -1.220 -7.446 -4.855 97 HG21 THR 14 1HG2 THR 14 -2.679 -9.831 -5.252 98 HG22 THR 14 2HG2 THR 14 -4.105 -9.031 -4.594 99 HG23 THR 14 3HG2 THR 14 -3.387 -10.396 -3.738 100 H CYS 15 H CYS 15 -3.042 -8.439 0.234 101 HA CYS 15 HA CYS 15 -1.093 -6.505 0.978 102 HB2 CYS 15 2HB CYS 15 -2.992 -7.329 2.450 103 HB3 CYS 15 1HB CYS 15 -2.115 -8.836 2.621 104 H GLU 16 H GLU 16 -1.112 -9.878 0.284 105 HA GLU 16 HA GLU 16 1.367 -10.787 1.128 106 HB2 GLU 16 2HB GLU 16 0.138 -11.485 -1.550 107 HB3 GLU 16 1HB GLU 16 1.185 -12.488 -0.571 108 HG2 GLU 16 2HG GLU 16 -0.928 -13.451 -0.337 109 HG3 GLU 16 1HG GLU 16 -0.744 -12.501 1.133 110 H GLU 17 H GLU 17 0.394 -9.006 -1.681 111 HA GLU 17 HA GLU 17 3.009 -8.968 -2.865 112 HB2 GLU 17 2HB GLU 17 1.039 -9.177 -4.258 113 HB3 GLU 17 1HB GLU 17 0.391 -7.685 -3.609 114 HG2 GLU 17 2HG GLU 17 2.086 -6.406 -4.709 115 HG3 GLU 17 1HG GLU 17 2.909 -7.878 -5.236 116 H ALA 18 H ALA 18 0.809 -6.705 -1.256 117 HA ALA 18 HA ALA 18 2.342 -4.375 -1.595 118 HB1 ALA 18 1HB ALA 18 0.375 -4.947 0.599 119 HB2 ALA 18 2HB ALA 18 -0.038 -4.392 -1.023 120 HB3 ALA 18 3HB ALA 18 0.913 -3.361 0.050 121 H LYS 19 H LYS 19 2.827 -6.958 0.607 122 HA LYS 19 HA LYS 19 4.417 -5.423 2.427 123 HB2 LYS 19 2HB LYS 19 4.113 -8.402 2.031 124 HB3 LYS 19 1HB LYS 19 5.232 -7.729 3.212 125 HG2 LYS 19 2HG LYS 19 3.428 -6.655 4.398 126 HG3 LYS 19 1HG LYS 19 2.277 -7.139 3.160 127 HD2 LYS 19 2HD LYS 19 3.822 -9.068 4.906 128 HD3 LYS 19 1HD LYS 19 2.182 -8.513 5.244 129 HE2 LYS 19 2HE LYS 19 1.502 -9.422 3.016 130 HE3 LYS 19 1HE LYS 19 3.116 -10.110 2.861 131 HZ1 LYS 19 1HZ LYS 19 1.192 -10.738 5.024 132 HZ2 LYS 19 2HZ LYS 19 2.698 -11.487 4.800 133 HZ3 LYS 19 3HZ LYS 19 1.468 -11.686 3.676 134 H LYS 20 H LYS 20 4.908 -6.395 -0.658 135 HA LYS 20 HA LYS 20 7.815 -6.023 -0.444 136 HB2 LYS 20 2HB LYS 20 7.191 -8.281 -1.245 137 HB3 LYS 20 1HB LYS 20 6.260 -7.553 -2.544 138 HG2 LYS 20 2HG LYS 20 8.319 -6.578 -3.449 139 HG3 LYS 20 1HG LYS 20 9.236 -7.356 -2.158 140 HD2 LYS 20 2HD LYS 20 8.523 -9.545 -2.945 141 HD3 LYS 20 1HD LYS 20 7.554 -8.785 -4.204 142 HE2 LYS 20 2HE LYS 20 9.671 -9.599 -5.104 143 HE3 LYS 20 1HE LYS 20 9.576 -7.847 -5.207 144 HZ1 LYS 20 1HZ LYS 20 11.747 -8.641 -4.430 145 HZ2 LYS 20 2HZ LYS 20 11.029 -9.317 -3.066 146 HZ3 LYS 20 3HZ LYS 20 10.995 -7.659 -3.305 147 H MET 21 H MET 21 4.915 -5.486 -2.364 148 HA MET 21 HA MET 21 6.044 -3.429 -4.014 149 HB2 MET 21 2HB MET 21 4.243 -4.879 -4.840 150 HB3 MET 21 1HB MET 21 3.194 -4.353 -3.540 151 HG2 MET 21 2HG MET 21 2.533 -3.267 -5.561 152 HG3 MET 21 1HG MET 21 3.244 -2.069 -4.484 153 HE1 MET 21 1HE MET 21 3.459 -0.364 -6.505 154 HE2 MET 21 2HE MET 21 2.725 -1.573 -7.556 155 HE3 MET 21 3HE MET 21 4.216 -0.775 -8.047 156 H LYS 22 H LYS 22 6.653 -1.653 -2.898 157 HA LYS 22 HA LYS 22 5.214 -0.765 -0.588 158 HB2 LYS 22 2HB LYS 22 7.485 0.597 -2.050 159 HB3 LYS 22 1HB LYS 22 6.842 1.027 -0.481 160 HG2 LYS 22 2HG LYS 22 7.615 -1.043 0.474 161 HG3 LYS 22 1HG LYS 22 8.154 -1.607 -1.107 162 HD2 LYS 22 2HD LYS 22 10.056 -0.780 0.189 163 HD3 LYS 22 1HD LYS 22 9.770 0.253 -1.209 164 HE2 LYS 22 2HE LYS 22 8.633 1.870 0.211 165 HE3 LYS 22 1HE LYS 22 8.860 0.829 1.614 166 HZ1 LYS 22 1HZ LYS 22 10.480 2.595 1.520 167 HZ2 LYS 22 2HZ LYS 22 11.028 2.098 0.018 168 HZ3 LYS 22 3HZ LYS 22 11.252 1.111 1.361 169 H LYS 23 H LYS 23 3.400 0.255 -0.792 170 HA LYS 23 HA LYS 23 3.075 2.262 -2.879 171 HB2 LYS 23 2HB LYS 23 1.150 0.534 -1.384 172 HB3 LYS 23 1HB LYS 23 0.600 2.085 -1.987 173 HG2 LYS 23 2HG LYS 23 1.865 -0.037 -3.714 174 HG3 LYS 23 1HG LYS 23 0.125 0.125 -3.471 175 HD2 LYS 23 2HD LYS 23 1.902 2.310 -4.578 176 HD3 LYS 23 1HD LYS 23 0.944 1.205 -5.568 177 HE2 LYS 23 2HE LYS 23 -1.105 2.061 -4.534 178 HE3 LYS 23 1HE LYS 23 -0.161 3.129 -3.504 179 HZ1 LYS 23 1HZ LYS 23 -0.253 3.271 -6.471 180 HZ2 LYS 23 2HZ LYS 23 0.588 4.321 -5.459 181 HZ3 LYS 23 3HZ LYS 23 -1.092 4.273 -5.417 182 H ARG 24 H ARG 24 3.540 4.214 -2.199 183 HA ARG 24 HA ARG 24 2.338 5.288 0.167 184 HB2 ARG 24 2HB ARG 24 4.389 4.302 1.110 185 HB3 ARG 24 1HB ARG 24 5.356 5.144 -0.088 186 HG2 ARG 24 2HG ARG 24 4.656 7.291 0.883 187 HG3 ARG 24 1HG ARG 24 3.721 6.415 2.092 188 HD2 ARG 24 2HD ARG 24 5.716 5.421 2.988 189 HD3 ARG 24 1HD ARG 24 6.704 6.127 1.717 190 HE ARG 24 HE ARG 24 5.492 7.495 3.986 191 HH11 ARG 24 1HH1 ARG 24 7.460 7.694 1.064 192 HH12 ARG 24 2HH1 ARG 24 8.156 9.198 1.448 193 HH21 ARG 24 1HH2 ARG 24 6.510 9.597 4.533 194 HH22 ARG 24 2HH2 ARG 24 7.629 10.282 3.467 195 H CYS 25 H CYS 25 2.214 7.535 0.011 196 HA CYS 25 HA CYS 25 2.856 8.518 -2.642 197 HB2 CYS 25 2HB CYS 25 1.040 9.658 -0.502 198 HB3 CYS 25 1HB CYS 25 1.248 10.326 -2.117 Start of MODEL 5 1 H1 CYS 1 1HT CYS 1 -4.038 -4.381 5.732 2 H2 CYS 1 2HT CYS 1 -3.152 -5.767 5.325 3 H3 CYS 1 3HT CYS 1 -4.173 -5.018 4.181 4 HA CYS 1 HA CYS 1 -1.832 -3.774 5.391 5 HB2 CYS 1 2HB CYS 1 -2.218 -5.215 2.790 6 HB3 CYS 1 1HB CYS 1 -0.984 -3.986 2.965 7 H SER 2 H SER 2 -2.533 -1.689 5.636 8 HA SER 2 HA SER 2 -3.488 -0.443 3.192 9 HB2 SER 2 2HB SER 2 -4.466 0.182 5.980 10 HB3 SER 2 1HB SER 2 -4.922 1.041 4.519 11 HG SER 2 HG SER 2 -6.309 -0.441 4.069 12 H TYR 3 H TYR 3 -2.771 1.512 2.807 13 HA TYR 3 HA TYR 3 -0.508 2.502 4.391 14 HB2 TYR 3 2HB TYR 3 0.272 1.712 2.245 15 HB3 TYR 3 1HB TYR 3 -1.063 2.483 1.406 16 HD1 TYR 3 1HD TYR 3 -0.813 4.619 0.514 17 HD2 TYR 3 2HD TYR 3 2.015 3.226 3.366 18 HE1 TYR 3 1HE TYR 3 0.527 6.590 0.114 19 HE2 TYR 3 2HE TYR 3 3.383 5.217 2.979 20 HH TYR 3 HH TYR 3 2.320 7.917 1.626 21 H THR 4 H THR 4 -0.404 4.875 4.492 22 HA THR 4 HA THR 4 -3.040 6.049 4.069 23 HB THR 4 HB THR 4 -0.909 6.933 6.012 24 HG1 THR 4 1HG THR 4 -2.152 4.825 6.310 25 HG21 THR 4 1HG2 THR 4 -3.801 7.728 5.666 26 HG22 THR 4 2HG2 THR 4 -2.401 8.726 5.280 27 HG23 THR 4 3HG2 THR 4 -2.733 8.278 6.955 28 H CYS 5 H CYS 5 -3.130 7.360 2.428 29 HA CYS 5 HA CYS 5 -0.729 8.838 1.642 30 HB2 CYS 5 2HB CYS 5 -1.583 7.117 -0.001 31 HB3 CYS 5 1HB CYS 5 -3.100 7.997 -0.049 32 HA DPR 6 HA DPR 6 -3.064 12.656 2.164 33 HB2 DPR 6 1HB DPR 6 -1.887 12.402 4.884 34 HB3 DPR 6 2HB DPR 6 -1.864 13.815 3.811 35 HG2 DPR 6 1HG DPR 6 0.321 12.379 4.155 36 HG3 DPR 6 2HG DPR 6 -0.129 12.909 2.521 37 HD2 DPR 6 1HD DPR 6 -0.443 10.215 3.797 38 HD3 DPR 6 2HD DPR 6 0.065 10.640 2.148 39 HA PRO 7 HA PRO 7 -6.221 11.451 5.181 40 HB2 PRO 7 2HB PRO 7 -8.354 12.259 3.795 41 HB3 PRO 7 1HB PRO 7 -7.271 13.426 4.561 42 HG2 PRO 7 2HG PRO 7 -7.497 12.648 1.693 43 HG3 PRO 7 1HG PRO 7 -7.137 14.228 2.404 44 HD2 PRO 7 2HD PRO 7 -5.259 12.431 1.360 45 HD3 PRO 7 1HD PRO 7 -4.902 13.811 2.418 46 H GLN 8 H GLN 8 -5.510 10.188 2.139 47 HA GLN 8 HA GLN 8 -7.854 8.486 1.931 48 HB2 GLN 8 2HB GLN 8 -6.992 9.582 -0.080 49 HB3 GLN 8 1HB GLN 8 -5.448 8.783 0.136 50 HG2 GLN 8 2HG GLN 8 -6.554 6.598 -0.171 51 HG3 GLN 8 1HG GLN 8 -8.078 7.434 -0.448 52 HE21 GLN 8 1HE2 GLN 8 -6.855 9.596 -1.970 53 HE22 GLN 8 2HE2 GLN 8 -6.419 8.937 -3.494 54 H THR 9 H THR 9 -7.863 6.616 2.961 55 HA THR 9 HA THR 9 -5.393 5.274 3.618 56 HB THR 9 HB THR 9 -8.253 4.313 3.968 57 HG1 THR 9 1HG THR 9 -6.657 5.615 5.937 58 HG21 THR 9 1HG2 THR 9 -7.277 2.946 5.780 59 HG22 THR 9 2HG2 THR 9 -5.679 3.596 5.407 60 HG23 THR 9 3HG2 THR 9 -6.519 2.587 4.229 61 H TYR 10 H TYR 10 -4.405 4.312 2.194 62 HA TYR 10 HA TYR 10 -5.712 3.425 -0.227 63 HB2 TYR 10 2HB TYR 10 -3.671 4.916 -0.214 64 HB3 TYR 10 1HB TYR 10 -2.780 3.573 0.469 65 HD1 TYR 10 1HD TYR 10 -4.675 4.691 -2.397 66 HD2 TYR 10 2HD TYR 10 -1.966 1.854 -0.893 67 HE1 TYR 10 1HE TYR 10 -4.271 3.901 -4.711 68 HE2 TYR 10 2HE TYR 10 -1.516 1.018 -3.180 69 HH TYR 10 HH TYR 10 -2.691 0.999 -5.369 70 H THR 11 H THR 11 -6.523 1.439 0.098 71 HA THR 11 HA THR 11 -4.934 -0.485 1.614 72 HB THR 11 HB THR 11 -7.779 -0.793 0.612 73 HG1 THR 11 1HG THR 11 -8.084 0.739 2.044 74 HG21 THR 11 1HG2 THR 11 -7.897 -2.532 2.356 75 HG22 THR 11 2HG2 THR 11 -6.227 -2.194 2.805 76 HG23 THR 11 3HG2 THR 11 -6.588 -2.878 1.223 77 H PHE 12 H PHE 12 -3.805 -1.912 0.665 78 HA PHE 12 HA PHE 12 -3.939 -2.116 -2.210 79 HB2 PHE 12 2HB PHE 12 -1.809 -1.940 -0.711 80 HB3 PHE 12 1HB PHE 12 -2.126 -3.636 -0.363 81 HD1 PHE 12 1HD PHE 12 -1.112 -1.236 -2.850 82 HD2 PHE 12 2HD PHE 12 -1.784 -5.331 -2.050 83 HE1 PHE 12 1HE PHE 12 0.125 -1.833 -4.912 84 HE2 PHE 12 2HE PHE 12 -0.569 -5.948 -4.100 85 HZ PHE 12 HZ PHE 12 0.390 -4.202 -5.528 86 HA PRO 13 HA PRO 13 -6.856 -5.438 -1.890 87 HB2 PRO 13 2HB PRO 13 -6.002 -6.862 -4.150 88 HB3 PRO 13 1HB PRO 13 -7.221 -5.590 -4.123 89 HG2 PRO 13 2HG PRO 13 -4.347 -5.449 -4.853 90 HG3 PRO 13 1HG PRO 13 -5.720 -4.547 -5.518 91 HD2 PRO 13 2HD PRO 13 -3.951 -3.422 -3.835 92 HD3 PRO 13 1HD PRO 13 -5.676 -2.985 -3.799 93 H THR 14 H THR 14 -3.589 -6.484 -2.846 94 HA THR 14 HA THR 14 -3.997 -8.894 -1.308 95 HB THR 14 HB THR 14 -1.944 -9.629 -2.646 96 HG1 THR 14 1HG THR 14 -1.278 -8.346 -4.240 97 HG21 THR 14 1HG2 THR 14 -4.236 -10.367 -3.141 98 HG22 THR 14 2HG2 THR 14 -3.306 -10.125 -4.623 99 HG23 THR 14 3HG2 THR 14 -4.487 -8.919 -4.115 100 H CYS 15 H CYS 15 -3.307 -8.685 0.681 101 HA CYS 15 HA CYS 15 -1.417 -6.769 1.547 102 HB2 CYS 15 2HB CYS 15 -3.292 -7.548 2.933 103 HB3 CYS 15 1HB CYS 15 -2.617 -9.158 2.972 104 H GLU 16 H GLU 16 -1.161 -9.956 0.337 105 HA GLU 16 HA GLU 16 1.345 -10.759 1.347 106 HB2 GLU 16 2HB GLU 16 0.496 -11.227 -1.512 107 HB3 GLU 16 1HB GLU 16 1.500 -12.248 -0.505 108 HG2 GLU 16 2HG GLU 16 -0.448 -13.426 -0.647 109 HG3 GLU 16 1HG GLU 16 -0.658 -12.579 0.882 110 H GLU 17 H GLU 17 0.463 -9.159 -1.639 111 HA GLU 17 HA GLU 17 3.132 -8.579 -2.392 112 HB2 GLU 17 2HB GLU 17 1.454 -9.091 -4.038 113 HB3 GLU 17 1HB GLU 17 0.472 -7.742 -3.508 114 HG2 GLU 17 2HG GLU 17 2.047 -6.173 -4.378 115 HG3 GLU 17 1HG GLU 17 3.207 -7.457 -4.721 116 H ALA 18 H ALA 18 0.631 -6.887 -0.708 117 HA ALA 18 HA ALA 18 1.496 -4.264 -0.972 118 HB1 ALA 18 1HB ALA 18 -0.617 -4.986 0.044 119 HB2 ALA 18 2HB ALA 18 0.246 -3.793 1.013 120 HB3 ALA 18 3HB ALA 18 0.280 -5.493 1.475 121 H LYS 19 H LYS 19 2.873 -6.825 0.940 122 HA LYS 19 HA LYS 19 4.503 -4.965 2.434 123 HB2 LYS 19 2HB LYS 19 4.444 -7.975 2.435 124 HB3 LYS 19 1HB LYS 19 5.495 -7.013 3.464 125 HG2 LYS 19 2HG LYS 19 3.470 -5.953 4.453 126 HG3 LYS 19 1HG LYS 19 2.480 -7.059 3.502 127 HD2 LYS 19 2HD LYS 19 4.551 -7.893 5.535 128 HD3 LYS 19 1HD LYS 19 2.818 -7.814 5.836 129 HE2 LYS 19 2HE LYS 19 4.127 -9.551 3.739 130 HE3 LYS 19 1HE LYS 19 3.650 -10.095 5.340 131 HZ1 LYS 19 1HZ LYS 19 1.374 -9.582 4.820 132 HZ2 LYS 19 2HZ LYS 19 1.983 -10.664 3.709 133 HZ3 LYS 19 3HZ LYS 19 1.768 -9.042 3.275 134 H LYS 20 H LYS 20 4.599 -6.176 -0.563 135 HA LYS 20 HA LYS 20 7.541 -6.157 -0.736 136 HB2 LYS 20 2HB LYS 20 6.418 -8.241 -1.483 137 HB3 LYS 20 1HB LYS 20 5.478 -7.307 -2.632 138 HG2 LYS 20 2HG LYS 20 7.552 -6.709 -3.813 139 HG3 LYS 20 1HG LYS 20 8.464 -7.698 -2.669 140 HD2 LYS 20 2HD LYS 20 7.144 -9.661 -3.344 141 HD3 LYS 20 1HD LYS 20 6.294 -8.667 -4.525 142 HE2 LYS 20 2HE LYS 20 9.257 -9.228 -4.484 143 HE3 LYS 20 1HE LYS 20 8.083 -9.984 -5.556 144 HZ1 LYS 20 1HZ LYS 20 7.627 -7.739 -6.478 145 HZ2 LYS 20 2HZ LYS 20 9.202 -8.244 -6.698 146 HZ3 LYS 20 3HZ LYS 20 8.880 -7.111 -5.535 147 H MET 21 H MET 21 4.526 -4.948 -2.036 148 HA MET 21 HA MET 21 5.908 -2.795 -3.451 149 HB2 MET 21 2HB MET 21 4.866 -4.393 -4.999 150 HB3 MET 21 1HB MET 21 3.347 -4.237 -4.133 151 HG2 MET 21 2HG MET 21 3.292 -2.959 -6.179 152 HG3 MET 21 1HG MET 21 3.191 -1.900 -4.780 153 HE1 MET 21 1HE MET 21 6.402 -3.673 -6.266 154 HE2 MET 21 2HE MET 21 6.981 -2.430 -7.372 155 HE3 MET 21 3HE MET 21 5.447 -3.239 -7.682 156 H LYS 22 H LYS 22 5.551 -0.984 -2.312 157 HA LYS 22 HA LYS 22 2.841 -0.561 -1.271 158 HB2 LYS 22 2HB LYS 22 3.751 0.754 0.567 159 HB3 LYS 22 1HB LYS 22 4.396 -0.876 0.601 160 HG2 LYS 22 2HG LYS 22 6.491 -0.069 -0.368 161 HG3 LYS 22 1HG LYS 22 5.825 1.565 -0.431 162 HD2 LYS 22 2HD LYS 22 5.559 1.546 1.988 163 HD3 LYS 22 1HD LYS 22 6.237 -0.077 2.052 164 HE2 LYS 22 2HE LYS 22 8.342 0.767 1.125 165 HE3 LYS 22 1HE LYS 22 7.656 2.390 1.051 166 HZ1 LYS 22 1HZ LYS 22 8.126 0.796 3.507 167 HZ2 LYS 22 2HZ LYS 22 7.448 2.343 3.495 168 HZ3 LYS 22 3HZ LYS 22 9.041 2.105 2.997 169 H LYS 23 H LYS 23 2.208 1.688 -1.176 170 HA LYS 23 HA LYS 23 3.159 3.104 -3.530 171 HB2 LYS 23 2HB LYS 23 0.696 2.823 -3.077 172 HB3 LYS 23 1HB LYS 23 0.892 3.803 -1.632 173 HG2 LYS 23 2HG LYS 23 1.604 5.692 -3.014 174 HG3 LYS 23 1HG LYS 23 1.394 4.703 -4.456 175 HD2 LYS 23 2HD LYS 23 -0.999 4.473 -3.920 176 HD3 LYS 23 1HD LYS 23 -0.764 5.505 -2.508 177 HE2 LYS 23 2HE LYS 23 -1.652 6.832 -4.331 178 HE3 LYS 23 1HE LYS 23 0.000 7.321 -3.997 179 HZ1 LYS 23 1HZ LYS 23 0.724 5.976 -5.911 180 HZ2 LYS 23 2HZ LYS 23 -0.369 7.160 -6.349 181 HZ3 LYS 23 3HZ LYS 23 -0.885 5.566 -6.227 182 H ARG 24 H ARG 24 3.919 5.307 -3.377 183 HA ARG 24 HA ARG 24 4.793 6.080 -0.695 184 HB2 ARG 24 2HB ARG 24 6.661 5.129 -1.986 185 HB3 ARG 24 1HB ARG 24 6.349 6.276 -3.276 186 HG2 ARG 24 2HG ARG 24 6.838 8.106 -1.702 187 HG3 ARG 24 1HG ARG 24 7.291 6.904 -0.487 188 HD2 ARG 24 2HD ARG 24 8.556 7.290 -3.197 189 HD3 ARG 24 1HD ARG 24 9.265 7.750 -1.650 190 HE ARG 24 HE ARG 24 8.977 5.209 -1.196 191 HH11 ARG 24 1HH1 ARG 24 10.031 6.699 -4.238 192 HH12 ARG 24 2HH1 ARG 24 10.939 5.343 -4.719 193 HH21 ARG 24 1HH2 ARG 24 10.211 3.405 -1.845 194 HH22 ARG 24 2HH2 ARG 24 11.063 3.412 -3.323 195 H CYS 25 H CYS 25 3.380 7.712 -0.362 196 HA CYS 25 HA CYS 25 3.007 9.677 -2.482 197 HB2 CYS 25 2HB CYS 25 1.619 9.408 0.201 198 HB3 CYS 25 1HB CYS 25 1.196 10.556 -1.067 Start of MODEL 6 1 H1 CYS 1 1HT CYS 1 -4.107 -5.092 6.564 2 H2 CYS 1 2HT CYS 1 -3.177 -6.393 6.007 3 H3 CYS 1 3HT CYS 1 -4.483 -5.803 5.082 4 HA CYS 1 HA CYS 1 -2.060 -4.307 5.759 5 HB2 CYS 1 2HB CYS 1 -2.908 -5.643 3.203 6 HB3 CYS 1 1HB CYS 1 -1.632 -4.437 3.289 7 H SER 2 H SER 2 -2.832 -2.337 6.183 8 HA SER 2 HA SER 2 -4.537 -1.160 4.135 9 HB2 SER 2 2HB SER 2 -4.065 -0.181 6.943 10 HB3 SER 2 1HB SER 2 -5.284 0.383 5.813 11 HG SER 2 HG SER 2 -6.122 -1.095 7.391 12 H TYR 3 H TYR 3 -3.772 0.647 3.197 13 HA TYR 3 HA TYR 3 -0.993 1.380 3.779 14 HB2 TYR 3 2HB TYR 3 -1.137 0.189 1.672 15 HB3 TYR 3 1HB TYR 3 -2.481 1.196 1.150 16 HD1 TYR 3 1HD TYR 3 1.134 1.299 1.998 17 HD2 TYR 3 2HD TYR 3 -2.076 3.147 -0.085 18 HE1 TYR 3 1HE TYR 3 2.708 2.810 0.924 19 HE2 TYR 3 2HE TYR 3 -0.523 4.672 -1.158 20 HH TYR 3 HH TYR 3 1.683 5.585 -0.801 21 H THR 4 H THR 4 -0.535 3.596 3.652 22 HA THR 4 HA THR 4 -2.931 5.274 3.615 23 HB THR 4 HB THR 4 -0.305 5.869 5.015 24 HG1 THR 4 1HG THR 4 -1.514 4.081 5.873 25 HG21 THR 4 1HG2 THR 4 -3.040 7.169 5.215 26 HG22 THR 4 2HG2 THR 4 -1.634 7.868 4.409 27 HG23 THR 4 3HG2 THR 4 -1.615 7.614 6.155 28 H CYS 5 H CYS 5 -3.125 6.588 1.966 29 HA CYS 5 HA CYS 5 -0.689 7.351 0.555 30 HB2 CYS 5 2HB CYS 5 -2.288 5.718 -0.639 31 HB3 CYS 5 1HB CYS 5 -3.421 7.059 -0.696 32 HA DPR 6 HA DPR 6 -2.056 11.611 0.840 33 HB2 DPR 6 1HB DPR 6 -0.282 11.489 3.228 34 HB3 DPR 6 2HB DPR 6 -0.261 12.670 1.909 35 HG2 DPR 6 1HG DPR 6 1.616 10.820 2.045 36 HG3 DPR 6 2HG DPR 6 0.861 11.181 0.480 37 HD2 DPR 6 1HD DPR 6 0.341 8.896 2.353 38 HD3 DPR 6 2HD DPR 6 0.533 8.899 0.584 39 HA PRO 7 HA PRO 7 -4.451 11.567 4.700 40 HB2 PRO 7 2HB PRO 7 -6.544 12.945 3.829 41 HB3 PRO 7 1HB PRO 7 -4.986 13.744 4.061 42 HG2 PRO 7 2HG PRO 7 -6.306 12.870 1.533 43 HG3 PRO 7 1HG PRO 7 -5.303 14.297 1.840 44 HD2 PRO 7 2HD PRO 7 -4.439 11.882 0.676 45 HD3 PRO 7 1HD PRO 7 -3.407 13.184 1.300 46 H GLN 8 H GLN 8 -4.688 9.636 2.133 47 HA GLN 8 HA GLN 8 -7.448 8.758 2.636 48 HB2 GLN 8 2HB GLN 8 -5.726 8.333 0.198 49 HB3 GLN 8 1HB GLN 8 -7.391 7.814 0.392 50 HG2 GLN 8 2HG GLN 8 -8.137 10.110 0.478 51 HG3 GLN 8 1HG GLN 8 -6.470 10.680 0.415 52 HE21 GLN 8 1HE2 GLN 8 -6.783 11.828 -1.475 53 HE22 GLN 8 2HE2 GLN 8 -7.010 11.063 -2.998 54 H THR 9 H THR 9 -7.726 6.746 3.386 55 HA THR 9 HA THR 9 -5.387 5.034 3.644 56 HB THR 9 HB THR 9 -8.174 4.692 4.820 57 HG1 THR 9 1HG THR 9 -7.094 6.499 5.687 58 HG21 THR 9 1HG2 THR 9 -6.928 2.579 4.603 59 HG22 THR 9 2HG2 THR 9 -7.070 3.048 6.300 60 HG23 THR 9 3HG2 THR 9 -5.553 3.302 5.439 61 H TYR 10 H TYR 10 -5.015 3.513 2.375 62 HA TYR 10 HA TYR 10 -7.066 2.784 0.430 63 HB2 TYR 10 2HB TYR 10 -4.921 3.970 -0.306 64 HB3 TYR 10 1HB TYR 10 -4.075 2.513 0.186 65 HD1 TYR 10 1HD TYR 10 -4.365 0.432 -1.083 66 HD2 TYR 10 2HD TYR 10 -6.229 4.038 -2.232 67 HE1 TYR 10 1HE TYR 10 -4.811 -0.542 -3.314 68 HE2 TYR 10 2HE TYR 10 -6.704 3.108 -4.475 69 HH TYR 10 HH TYR 10 -6.493 -0.158 -5.145 70 H THR 11 H THR 11 -7.817 0.774 0.793 71 HA THR 11 HA THR 11 -6.160 -1.041 2.336 72 HB THR 11 HB THR 11 -8.927 -1.506 1.201 73 HG1 THR 11 1HG THR 11 -8.845 0.240 2.700 74 HG21 THR 11 1HG2 THR 11 -7.393 -2.890 3.414 75 HG22 THR 11 2HG2 THR 11 -7.704 -3.548 1.808 76 HG23 THR 11 3HG2 THR 11 -9.042 -3.279 2.927 77 H PHE 12 H PHE 12 -4.735 -2.050 1.268 78 HA PHE 12 HA PHE 12 -4.751 -2.134 -1.575 79 HB2 PHE 12 2HB PHE 12 -2.756 -1.998 0.165 80 HB3 PHE 12 1HB PHE 12 -2.877 -3.753 0.091 81 HD1 PHE 12 1HD PHE 12 -2.292 -4.955 -1.952 82 HD2 PHE 12 2HD PHE 12 -1.976 -0.732 -1.682 83 HE1 PHE 12 1HE PHE 12 -0.908 -4.938 -3.978 84 HE2 PHE 12 2HE PHE 12 -0.582 -0.697 -3.712 85 HZ PHE 12 HZ PHE 12 -0.043 -2.801 -4.862 86 HA PRO 13 HA PRO 13 -7.277 -5.783 -1.902 87 HB2 PRO 13 2HB PRO 13 -6.138 -6.667 -4.323 88 HB3 PRO 13 1HB PRO 13 -7.537 -5.605 -4.162 89 HG2 PRO 13 2HG PRO 13 -4.691 -4.923 -4.692 90 HG3 PRO 13 1HG PRO 13 -6.163 -4.129 -5.274 91 HD2 PRO 13 2HD PRO 13 -4.639 -3.085 -3.342 92 HD3 PRO 13 1HD PRO 13 -6.405 -2.902 -3.322 93 H THR 14 H THR 14 -3.959 -6.335 -3.096 94 HA THR 14 HA THR 14 -4.007 -8.861 -1.760 95 HB THR 14 HB THR 14 -1.765 -9.058 -3.083 96 HG1 THR 14 1HG THR 14 -1.731 -7.766 -4.882 97 HG21 THR 14 1HG2 THR 14 -3.801 -10.339 -3.569 98 HG22 THR 14 2HG2 THR 14 -3.035 -9.796 -5.064 99 HG23 THR 14 3HG2 THR 14 -4.458 -8.959 -4.449 100 H CYS 15 H CYS 15 -3.446 -8.792 0.227 101 HA CYS 15 HA CYS 15 -1.946 -6.796 1.521 102 HB2 CYS 15 2HB CYS 15 -3.703 -8.166 2.571 103 HB3 CYS 15 1HB CYS 15 -2.700 -9.588 2.399 104 H GLU 16 H GLU 16 -1.003 -9.772 -0.049 105 HA GLU 16 HA GLU 16 1.581 -9.830 1.115 106 HB2 GLU 16 2HB GLU 16 0.562 -11.113 -1.424 107 HB3 GLU 16 1HB GLU 16 2.149 -11.413 -0.722 108 HG2 GLU 16 2HG GLU 16 -0.521 -12.038 0.530 109 HG3 GLU 16 1HG GLU 16 0.655 -13.196 -0.093 110 H GLU 17 H GLU 17 0.290 -8.501 -1.891 111 HA GLU 17 HA GLU 17 2.810 -7.510 -2.762 112 HB2 GLU 17 2HB GLU 17 0.006 -6.865 -3.612 113 HB3 GLU 17 1HB GLU 17 1.432 -6.155 -4.362 114 HG2 GLU 17 2HG GLU 17 2.193 -8.357 -5.012 115 HG3 GLU 17 1HG GLU 17 0.795 -9.078 -4.215 116 H ALA 18 H ALA 18 0.378 -6.343 -0.646 117 HA ALA 18 HA ALA 18 1.035 -3.617 -0.620 118 HB1 ALA 18 1HB ALA 18 -0.933 -4.556 0.487 119 HB2 ALA 18 2HB ALA 18 0.009 -3.540 1.577 120 HB3 ALA 18 3HB ALA 18 0.105 -5.300 1.703 121 H LYS 19 H LYS 19 2.680 -6.363 0.678 122 HA LYS 19 HA LYS 19 4.481 -4.777 2.274 123 HB2 LYS 19 2HB LYS 19 4.371 -7.714 1.635 124 HB3 LYS 19 1HB LYS 19 5.694 -6.998 2.546 125 HG2 LYS 19 2HG LYS 19 4.103 -6.221 4.240 126 HG3 LYS 19 1HG LYS 19 2.784 -6.957 3.328 127 HD2 LYS 19 2HD LYS 19 5.153 -8.541 4.268 128 HD3 LYS 19 1HD LYS 19 3.755 -8.288 5.302 129 HE2 LYS 19 2HE LYS 19 3.680 -9.545 2.553 130 HE3 LYS 19 1HE LYS 19 3.705 -10.439 4.071 131 HZ1 LYS 19 1HZ LYS 19 1.472 -10.266 3.264 132 HZ2 LYS 19 2HZ LYS 19 1.544 -8.585 3.177 133 HZ3 LYS 19 3HZ LYS 19 1.614 -9.362 4.675 134 H LYS 20 H LYS 20 4.209 -5.630 -0.954 135 HA LYS 20 HA LYS 20 7.054 -5.331 -1.464 136 HB2 LYS 20 2HB LYS 20 5.684 -7.056 -2.709 137 HB3 LYS 20 1HB LYS 20 4.776 -5.741 -3.435 138 HG2 LYS 20 2HG LYS 20 6.440 -6.571 -4.992 139 HG3 LYS 20 1HG LYS 20 6.845 -4.924 -4.495 140 HD2 LYS 20 2HD LYS 20 8.448 -5.805 -2.872 141 HD3 LYS 20 1HD LYS 20 8.028 -7.448 -3.354 142 HE2 LYS 20 2HE LYS 20 8.903 -7.019 -5.586 143 HE3 LYS 20 1HE LYS 20 9.264 -5.352 -5.131 144 HZ1 LYS 20 1HZ LYS 20 11.248 -6.737 -4.974 145 HZ2 LYS 20 2HZ LYS 20 10.468 -7.766 -3.898 146 HZ3 LYS 20 3HZ LYS 20 10.789 -6.183 -3.454 147 H MET 21 H MET 21 3.987 -3.780 -1.749 148 HA MET 21 HA MET 21 4.564 -1.547 -3.287 149 HB2 MET 21 2HB MET 21 2.294 -2.217 -2.829 150 HB3 MET 21 1HB MET 21 2.529 -1.972 -1.107 151 HG2 MET 21 2HG MET 21 1.238 -0.158 -2.063 152 HG3 MET 21 1HG MET 21 2.790 0.427 -1.473 153 HE1 MET 21 1HE MET 21 2.133 2.761 -4.525 154 HE2 MET 21 2HE MET 21 2.502 2.675 -2.802 155 HE3 MET 21 3HE MET 21 0.934 2.130 -3.396 156 H LYS 22 H LYS 22 6.001 -0.167 -2.908 157 HA LYS 22 HA LYS 22 7.115 0.615 -0.404 158 HB2 LYS 22 2HB LYS 22 8.241 2.336 -1.752 159 HB3 LYS 22 1HB LYS 22 8.327 0.771 -2.555 160 HG2 LYS 22 2HG LYS 22 6.335 1.461 -3.917 161 HG3 LYS 22 1HG LYS 22 6.496 3.063 -3.216 162 HD2 LYS 22 2HD LYS 22 8.734 3.250 -4.170 163 HD3 LYS 22 1HD LYS 22 8.572 1.634 -4.869 164 HE2 LYS 22 2HE LYS 22 6.541 2.430 -6.075 165 HE3 LYS 22 1HE LYS 22 6.888 4.050 -5.483 166 HZ1 LYS 22 1HZ LYS 22 9.019 3.954 -6.659 167 HZ2 LYS 22 2HZ LYS 22 7.712 3.758 -7.694 168 HZ3 LYS 22 3HZ LYS 22 8.613 2.423 -7.261 169 H LYS 23 H LYS 23 6.794 2.719 0.617 170 HA LYS 23 HA LYS 23 4.165 3.765 0.009 171 HB2 LYS 23 2HB LYS 23 4.313 4.953 2.216 172 HB3 LYS 23 1HB LYS 23 4.249 3.207 2.312 173 HG2 LYS 23 2HG LYS 23 6.665 3.161 2.727 174 HG3 LYS 23 1HG LYS 23 6.698 4.926 2.631 175 HD2 LYS 23 2HD LYS 23 5.175 5.089 4.509 176 HD3 LYS 23 1HD LYS 23 5.043 3.335 4.580 177 HE2 LYS 23 2HE LYS 23 7.431 3.186 5.099 178 HE3 LYS 23 1HE LYS 23 7.544 4.945 5.036 179 HZ1 LYS 23 1HZ LYS 23 7.319 4.060 7.303 180 HZ2 LYS 23 2HZ LYS 23 5.785 3.464 6.916 181 HZ3 LYS 23 3HZ LYS 23 6.082 5.114 6.903 182 H ARG 24 H ARG 24 4.150 5.160 -1.443 183 HA ARG 24 HA ARG 24 5.295 7.704 -1.061 184 HB2 ARG 24 2HB ARG 24 7.333 6.600 -1.884 185 HB3 ARG 24 1HB ARG 24 6.466 6.045 -3.306 186 HG2 ARG 24 2HG ARG 24 6.171 8.310 -4.071 187 HG3 ARG 24 1HG ARG 24 6.922 8.939 -2.605 188 HD2 ARG 24 2HD ARG 24 8.277 7.175 -4.641 189 HD3 ARG 24 1HD ARG 24 8.449 8.925 -4.526 190 HE ARG 24 HE ARG 24 9.064 7.749 -2.053 191 HH11 ARG 24 1HH1 ARG 24 10.396 8.085 -5.303 192 HH12 ARG 24 2HH1 ARG 24 12.024 7.972 -4.831 193 HH21 ARG 24 1HH2 ARG 24 11.321 7.637 -1.350 194 HH22 ARG 24 2HH2 ARG 24 12.556 7.752 -2.491 195 H CYS 25 H CYS 25 3.557 8.790 -1.586 196 HA CYS 25 HA CYS 25 2.157 8.113 -4.057 197 HB2 CYS 25 2HB CYS 25 1.154 9.571 -1.603 198 HB3 CYS 25 1HB CYS 25 0.228 9.316 -3.076 Start of MODEL 7 1 H1 CYS 1 1HT CYS 1 -5.465 -6.500 5.810 2 H2 CYS 1 2HT CYS 1 -5.983 -5.757 4.376 3 H3 CYS 1 3HT CYS 1 -6.453 -5.143 5.869 4 HA CYS 1 HA CYS 1 -4.277 -4.516 6.419 5 HB2 CYS 1 2HB CYS 1 -3.482 -5.572 3.693 6 HB3 CYS 1 1HB CYS 1 -2.427 -4.856 4.882 7 H SER 2 H SER 2 -4.570 -2.358 6.324 8 HA SER 2 HA SER 2 -5.164 -1.231 3.693 9 HB2 SER 2 2HB SER 2 -7.105 -1.184 5.224 10 HB3 SER 2 1HB SER 2 -6.175 -0.232 6.378 11 HG SER 2 HG SER 2 -7.650 0.820 4.830 12 H TYR 3 H TYR 3 -4.476 1.010 3.530 13 HA TYR 3 HA TYR 3 -2.157 1.641 5.177 14 HB2 TYR 3 2HB TYR 3 -1.303 0.506 3.159 15 HB3 TYR 3 1HB TYR 3 -2.238 1.594 2.146 16 HD1 TYR 3 1HD TYR 3 0.476 1.616 4.699 17 HD2 TYR 3 2HD TYR 3 -1.190 3.517 1.277 18 HE1 TYR 3 1HE TYR 3 2.375 3.144 4.632 19 HE2 TYR 3 2HE TYR 3 0.697 5.053 1.192 20 HH TYR 3 HH TYR 3 2.452 5.974 2.767 21 H THR 4 H THR 4 -1.647 3.930 5.049 22 HA THR 4 HA THR 4 -3.791 5.533 3.887 23 HB THR 4 HB THR 4 -2.386 6.178 6.492 24 HG1 THR 4 1HG THR 4 -4.581 4.584 5.866 25 HG21 THR 4 1HG2 THR 4 -3.325 8.083 5.215 26 HG22 THR 4 2HG2 THR 4 -4.190 7.810 6.722 27 HG23 THR 4 3HG2 THR 4 -4.894 7.279 5.196 28 H CYS 5 H CYS 5 -3.034 6.853 2.425 29 HA CYS 5 HA CYS 5 -0.191 7.595 2.427 30 HB2 CYS 5 2HB CYS 5 -0.996 6.323 0.432 31 HB3 CYS 5 1HB CYS 5 -2.212 7.566 0.165 32 HA DPR 6 HA DPR 6 -1.296 11.940 2.660 33 HB2 DPR 6 1HB DPR 6 -0.682 11.413 5.525 34 HB3 DPR 6 2HB DPR 6 -0.056 12.704 4.483 35 HG2 DPR 6 1HG DPR 6 1.477 10.651 5.150 36 HG3 DPR 6 2HG DPR 6 1.509 11.275 3.492 37 HD2 DPR 6 1HD DPR 6 0.166 8.834 4.583 38 HD3 DPR 6 2HD DPR 6 1.040 9.069 3.051 39 HA PRO 7 HA PRO 7 -5.117 11.735 5.126 40 HB2 PRO 7 2HB PRO 7 -6.569 13.384 3.666 41 HB3 PRO 7 1HB PRO 7 -5.198 14.017 4.585 42 HG2 PRO 7 2HG PRO 7 -5.399 13.412 1.666 43 HG3 PRO 7 1HG PRO 7 -4.618 14.778 2.481 44 HD2 PRO 7 2HD PRO 7 -3.318 12.478 1.564 45 HD3 PRO 7 1HD PRO 7 -2.667 13.632 2.746 46 H GLN 8 H GLN 8 -4.287 10.255 2.329 47 HA GLN 8 HA GLN 8 -7.003 9.597 1.465 48 HB2 GLN 8 2HB GLN 8 -4.350 9.047 0.127 49 HB3 GLN 8 1HB GLN 8 -5.938 8.698 -0.536 50 HG2 GLN 8 2HG GLN 8 -4.843 11.435 0.070 51 HG3 GLN 8 1HG GLN 8 -4.966 10.698 -1.525 52 HE21 GLN 8 1HE2 GLN 8 -6.136 13.146 -0.523 53 HE22 GLN 8 2HE2 GLN 8 -7.837 12.986 -0.716 54 H THR 9 H THR 9 -7.813 7.641 1.929 55 HA THR 9 HA THR 9 -6.102 5.687 3.234 56 HB THR 9 HB THR 9 -9.042 5.467 2.490 57 HG1 THR 9 1HG THR 9 -9.020 7.134 3.896 58 HG21 THR 9 1HG2 THR 9 -7.913 3.335 3.047 59 HG22 THR 9 2HG2 THR 9 -9.096 3.769 4.279 60 HG23 THR 9 3HG2 THR 9 -7.377 4.027 4.577 61 H TYR 10 H TYR 10 -5.396 3.874 2.403 62 HA TYR 10 HA TYR 10 -5.900 3.472 -0.435 63 HB2 TYR 10 2HB TYR 10 -3.719 4.569 0.026 64 HB3 TYR 10 1HB TYR 10 -3.294 3.225 1.071 65 HD1 TYR 10 1HD TYR 10 -4.322 3.976 -2.361 66 HD2 TYR 10 2HD TYR 10 -2.109 1.468 0.184 67 HE1 TYR 10 1HE TYR 10 -3.362 2.838 -4.354 68 HE2 TYR 10 2HE TYR 10 -1.124 0.307 -1.749 69 HH TYR 10 HH TYR 10 -1.286 1.503 -4.871 70 H THR 11 H THR 11 -7.083 1.657 -0.430 71 HA THR 11 HA THR 11 -6.617 -0.379 1.548 72 HB THR 11 HB THR 11 -8.628 -1.404 0.278 73 HG1 THR 11 1HG THR 11 -8.767 -0.325 -1.549 74 HG21 THR 11 1HG2 THR 11 -8.826 -0.283 2.462 75 HG22 THR 11 2HG2 THR 11 -10.215 0.085 1.438 76 HG23 THR 11 3HG2 THR 11 -8.933 1.279 1.651 77 H PHE 12 H PHE 12 -5.658 -2.364 1.066 78 HA PHE 12 HA PHE 12 -4.764 -2.600 -1.714 79 HB2 PHE 12 2HB PHE 12 -3.008 -2.134 0.314 80 HB3 PHE 12 1HB PHE 12 -3.156 -3.859 0.411 81 HD1 PHE 12 1HD PHE 12 -1.864 -5.249 -0.895 82 HD2 PHE 12 2HD PHE 12 -2.585 -1.269 -2.173 83 HE1 PHE 12 1HE PHE 12 -0.382 -5.598 -2.807 84 HE2 PHE 12 2HE PHE 12 -1.094 -1.603 -4.089 85 HZ PHE 12 HZ PHE 12 0.015 -3.780 -4.413 86 HA PRO 13 HA PRO 13 -6.910 -6.478 -1.484 87 HB2 PRO 13 2HB PRO 13 -6.086 -7.486 -3.870 88 HB3 PRO 13 1HB PRO 13 -7.316 -6.225 -3.724 89 HG2 PRO 13 2HG PRO 13 -4.402 -5.965 -4.346 90 HG3 PRO 13 1HG PRO 13 -5.778 -5.148 -5.110 91 HD2 PRO 13 2HD PRO 13 -4.218 -3.952 -3.251 92 HD3 PRO 13 1HD PRO 13 -5.954 -3.605 -3.403 93 H THR 14 H THR 14 -3.450 -6.677 -2.599 94 HA THR 14 HA THR 14 -3.307 -9.330 -1.493 95 HB THR 14 HB THR 14 -1.045 -9.099 -2.840 96 HG1 THR 14 1HG THR 14 -0.946 -7.396 -4.113 97 HG21 THR 14 1HG2 THR 14 -2.214 -9.885 -4.857 98 HG22 THR 14 2HG2 THR 14 -3.746 -9.317 -4.190 99 HG23 THR 14 3HG2 THR 14 -2.883 -10.643 -3.413 100 H CYS 15 H CYS 15 -2.816 -9.166 0.631 101 HA CYS 15 HA CYS 15 -1.390 -6.974 1.732 102 HB2 CYS 15 2HB CYS 15 -3.150 -8.213 2.964 103 HB3 CYS 15 1HB CYS 15 -2.074 -9.603 3.054 104 H GLU 16 H GLU 16 -0.404 -10.142 0.643 105 HA GLU 16 HA GLU 16 2.139 -10.051 1.935 106 HB2 GLU 16 2HB GLU 16 1.312 -11.626 -0.521 107 HB3 GLU 16 1HB GLU 16 2.762 -11.880 0.426 108 HG2 GLU 16 2HG GLU 16 1.467 -12.570 2.337 109 HG3 GLU 16 1HG GLU 16 -0.033 -12.212 1.481 110 H GLU 17 H GLU 17 0.825 -9.082 -1.166 111 HA GLU 17 HA GLU 17 3.351 -8.314 -2.277 112 HB2 GLU 17 2HB GLU 17 0.540 -7.657 -3.137 113 HB3 GLU 17 1HB GLU 17 1.988 -7.300 -4.063 114 HG2 GLU 17 2HG GLU 17 1.064 -10.060 -3.304 115 HG3 GLU 17 1HG GLU 17 0.789 -9.294 -4.865 116 H ALA 18 H ALA 18 1.010 -6.871 -0.240 117 HA ALA 18 HA ALA 18 1.343 -4.159 -0.718 118 HB1 ALA 18 1HB ALA 18 0.875 -5.461 1.959 119 HB2 ALA 18 2HB ALA 18 -0.373 -5.083 0.773 120 HB3 ALA 18 3HB ALA 18 0.536 -3.782 1.543 121 H LYS 19 H LYS 19 3.501 -6.337 0.873 122 HA LYS 19 HA LYS 19 5.083 -4.150 1.975 123 HB2 LYS 19 2HB LYS 19 5.446 -7.134 2.100 124 HB3 LYS 19 1HB LYS 19 6.528 -5.987 2.877 125 HG2 LYS 19 2HG LYS 19 4.673 -5.151 4.244 126 HG3 LYS 19 1HG LYS 19 3.586 -6.294 3.460 127 HD2 LYS 19 2HD LYS 19 6.031 -7.060 5.044 128 HD3 LYS 19 1HD LYS 19 4.393 -7.039 5.693 129 HE2 LYS 19 2HE LYS 19 5.344 -8.726 3.372 130 HE3 LYS 19 1HE LYS 19 5.119 -9.292 5.018 131 HZ1 LYS 19 1HZ LYS 19 3.225 -9.832 3.616 132 HZ2 LYS 19 2HZ LYS 19 2.902 -8.201 3.321 133 HZ3 LYS 19 3HZ LYS 19 2.779 -8.826 4.860 134 H LYS 20 H LYS 20 4.801 -5.667 -0.863 135 HA LYS 20 HA LYS 20 7.593 -5.447 -1.739 136 HB2 LYS 20 2HB LYS 20 6.472 -7.512 -2.256 137 HB3 LYS 20 1HB LYS 20 5.070 -6.657 -2.849 138 HG2 LYS 20 2HG LYS 20 6.426 -5.857 -4.759 139 HG3 LYS 20 1HG LYS 20 7.766 -6.855 -4.169 140 HD2 LYS 20 2HD LYS 20 6.467 -8.836 -4.346 141 HD3 LYS 20 1HD LYS 20 5.012 -7.923 -4.721 142 HE2 LYS 20 2HE LYS 20 6.091 -7.187 -6.825 143 HE3 LYS 20 1HE LYS 20 7.468 -8.220 -6.434 144 HZ1 LYS 20 1HZ LYS 20 4.688 -9.225 -6.652 145 HZ2 LYS 20 2HZ LYS 20 6.096 -10.143 -6.525 146 HZ3 LYS 20 3HZ LYS 20 5.793 -9.270 -7.929 147 H MET 21 H MET 21 4.334 -4.321 -2.225 148 HA MET 21 HA MET 21 4.914 -2.509 -4.341 149 HB2 MET 21 2HB MET 21 2.702 -3.582 -4.023 150 HB3 MET 21 1HB MET 21 2.507 -2.695 -2.523 151 HG2 MET 21 2HG MET 21 1.244 -1.623 -4.257 152 HG3 MET 21 1HG MET 21 2.591 -0.585 -3.791 153 HE1 MET 21 1HE MET 21 0.816 -0.319 -6.469 154 HE2 MET 21 2HE MET 21 2.075 0.103 -7.629 155 HE3 MET 21 3HE MET 21 2.092 0.805 -6.012 156 H LYS 22 H LYS 22 6.475 -1.188 -3.640 157 HA LYS 22 HA LYS 22 6.529 0.226 -1.233 158 HB2 LYS 22 2HB LYS 22 8.192 1.658 -2.357 159 HB3 LYS 22 1HB LYS 22 8.520 -0.059 -2.487 160 HG2 LYS 22 2HG LYS 22 7.382 0.107 -4.787 161 HG3 LYS 22 1HG LYS 22 7.577 1.851 -4.600 162 HD2 LYS 22 2HD LYS 22 9.479 1.056 -5.808 163 HD3 LYS 22 1HD LYS 22 9.996 1.424 -4.151 164 HE2 LYS 22 2HE LYS 22 9.797 -0.969 -3.568 165 HE3 LYS 22 1HE LYS 22 9.311 -1.311 -5.223 166 HZ1 LYS 22 1HZ LYS 22 11.590 -1.815 -4.884 167 HZ2 LYS 22 2HZ LYS 22 11.918 -0.285 -4.299 168 HZ3 LYS 22 3HZ LYS 22 11.517 -0.489 -5.925 169 H LYS 23 H LYS 23 6.217 2.492 -0.890 170 HA LYS 23 HA LYS 23 3.571 3.054 -1.866 171 HB2 LYS 23 2HB LYS 23 5.067 4.669 0.178 172 HB3 LYS 23 1HB LYS 23 3.330 4.528 -0.039 173 HG2 LYS 23 2HG LYS 23 5.221 2.452 1.046 174 HG3 LYS 23 1HG LYS 23 3.908 3.272 1.891 175 HD2 LYS 23 2HD LYS 23 2.264 2.106 0.592 176 HD3 LYS 23 1HD LYS 23 3.509 1.439 -0.470 177 HE2 LYS 23 2HE LYS 23 4.492 0.391 1.626 178 HE3 LYS 23 1HE LYS 23 2.969 0.802 2.403 179 HZ1 LYS 23 1HZ LYS 23 3.204 -0.822 -0.054 180 HZ2 LYS 23 2HZ LYS 23 1.785 -0.580 0.891 181 HZ3 LYS 23 3HZ LYS 23 3.068 -1.461 1.483 182 H ARG 24 H ARG 24 2.910 5.161 -2.421 183 HA ARG 24 HA ARG 24 4.959 6.857 -3.586 184 HB2 ARG 24 2HB ARG 24 4.182 5.375 -5.367 185 HB3 ARG 24 1HB ARG 24 2.519 5.829 -5.041 186 HG2 ARG 24 2HG ARG 24 3.031 8.121 -5.737 187 HG3 ARG 24 1HG ARG 24 4.686 7.634 -6.098 188 HD2 ARG 24 2HD ARG 24 3.322 7.647 -8.126 189 HD3 ARG 24 1HD ARG 24 3.850 6.010 -7.733 190 HE ARG 24 HE ARG 24 1.381 6.431 -6.530 191 HH11 ARG 24 1HH1 ARG 24 2.655 6.094 -9.799 192 HH12 ARG 24 2HH1 ARG 24 1.223 5.478 -10.463 193 HH21 ARG 24 1HH2 ARG 24 -0.553 5.590 -7.390 194 HH22 ARG 24 2HH2 ARG 24 -0.714 5.218 -9.041 195 H CYS 25 H CYS 25 4.557 8.240 -1.913 196 HA CYS 25 HA CYS 25 2.000 9.643 -2.041 197 HB2 CYS 25 2HB CYS 25 3.740 9.155 0.408 198 HB3 CYS 25 1HB CYS 25 2.301 10.169 0.371 Start of MODEL 8 1 H1 CYS 1 1HT CYS 1 -5.142 -6.592 5.688 2 H2 CYS 1 2HT CYS 1 -5.736 -5.825 4.304 3 H3 CYS 1 3HT CYS 1 -6.006 -5.139 5.814 4 HA CYS 1 HA CYS 1 -3.715 -4.742 6.120 5 HB2 CYS 1 2HB CYS 1 -3.411 -5.909 3.329 6 HB3 CYS 1 1HB CYS 1 -2.130 -5.122 4.233 7 H SER 2 H SER 2 -3.771 -2.669 6.163 8 HA SER 2 HA SER 2 -5.136 -1.234 4.049 9 HB2 SER 2 2HB SER 2 -5.891 -1.039 6.424 10 HB3 SER 2 1HB SER 2 -4.329 -0.341 6.821 11 HG SER 2 HG SER 2 -6.305 0.730 5.078 12 H TYR 3 H TYR 3 -4.251 0.965 3.741 13 HA TYR 3 HA TYR 3 -1.396 1.289 3.888 14 HB2 TYR 3 2HB TYR 3 -1.667 0.112 1.765 15 HB3 TYR 3 1HB TYR 3 -3.016 1.136 1.315 16 HD1 TYR 3 1HD TYR 3 -2.569 2.729 -0.298 17 HD2 TYR 3 2HD TYR 3 0.583 1.529 2.299 18 HE1 TYR 3 1HE TYR 3 -1.042 4.211 -1.482 19 HE2 TYR 3 2HE TYR 3 2.120 3.016 1.119 20 HH TYR 3 HH TYR 3 1.093 5.386 -1.077 21 H THR 4 H THR 4 -0.960 3.616 3.411 22 HA THR 4 HA THR 4 -3.346 5.266 3.319 23 HB THR 4 HB THR 4 -1.115 5.721 5.331 24 HG1 THR 4 1HG THR 4 -3.382 4.198 5.372 25 HG21 THR 4 1HG2 THR 4 -3.824 7.047 4.997 26 HG22 THR 4 2HG2 THR 4 -2.277 7.773 4.566 27 HG23 THR 4 3HG2 THR 4 -2.645 7.417 6.253 28 H CYS 5 H CYS 5 -3.125 6.697 1.793 29 HA CYS 5 HA CYS 5 -0.423 7.430 0.950 30 HB2 CYS 5 2HB CYS 5 -1.853 6.139 -0.710 31 HB3 CYS 5 1HB CYS 5 -2.955 7.510 -0.709 32 HA DPR 6 HA DPR 6 -1.494 11.768 1.469 33 HB2 DPR 6 1HB DPR 6 0.073 11.324 3.956 34 HB3 DPR 6 2HB DPR 6 0.292 12.585 2.729 35 HG2 DPR 6 1HG DPR 6 1.997 10.568 2.897 36 HG3 DPR 6 2HG DPR 6 1.452 11.135 1.306 37 HD2 DPR 6 1HD DPR 6 0.584 8.730 2.865 38 HD3 DPR 6 2HD DPR 6 0.917 8.904 1.128 39 HA PRO 7 HA PRO 7 -4.227 11.584 5.113 40 HB2 PRO 7 2HB PRO 7 -6.196 13.058 4.170 41 HB3 PRO 7 1HB PRO 7 -4.621 13.810 4.470 42 HG2 PRO 7 2HG PRO 7 -5.819 12.897 1.877 43 HG3 PRO 7 1HG PRO 7 -4.931 14.389 2.223 44 HD2 PRO 7 2HD PRO 7 -3.821 12.107 1.092 45 HD3 PRO 7 1HD PRO 7 -2.908 13.381 1.923 46 H GLN 8 H GLN 8 -4.377 9.932 2.289 47 HA GLN 8 HA GLN 8 -7.185 9.159 2.462 48 HB2 GLN 8 2HB GLN 8 -5.135 8.665 0.316 49 HB3 GLN 8 1HB GLN 8 -6.819 8.182 0.224 50 HG2 GLN 8 2HG GLN 8 -5.786 11.001 0.422 51 HG3 GLN 8 1HG GLN 8 -6.395 10.211 -1.030 52 HE21 GLN 8 1HE2 GLN 8 -8.596 8.883 0.326 53 HE22 GLN 8 2HE2 GLN 8 -9.739 10.103 0.704 54 H THR 9 H THR 9 -7.556 7.461 3.715 55 HA THR 9 HA THR 9 -5.615 5.394 4.113 56 HB THR 9 HB THR 9 -8.572 5.345 4.834 57 HG1 THR 9 1HG THR 9 -7.142 5.992 6.931 58 HG21 THR 9 1HG2 THR 9 -6.143 4.059 6.109 59 HG22 THR 9 2HG2 THR 9 -7.280 3.230 5.054 60 HG23 THR 9 3HG2 THR 9 -7.819 3.845 6.619 61 H TYR 10 H TYR 10 -5.560 3.438 3.113 62 HA TYR 10 HA TYR 10 -7.340 3.132 0.805 63 HB2 TYR 10 2HB TYR 10 -5.099 4.200 0.363 64 HB3 TYR 10 1HB TYR 10 -4.362 2.709 0.912 65 HD1 TYR 10 1HD TYR 10 -6.488 4.225 -1.635 66 HD2 TYR 10 2HD TYR 10 -4.145 0.857 -0.585 67 HE1 TYR 10 1HE TYR 10 -6.594 3.457 -3.952 68 HE2 TYR 10 2HE TYR 10 -4.235 0.047 -2.905 69 HH TYR 10 HH TYR 10 -5.661 0.334 -4.927 70 H THR 11 H THR 11 -7.790 0.978 0.353 71 HA THR 11 HA THR 11 -6.777 -0.988 2.278 72 HB THR 11 HB THR 11 -9.124 -1.236 0.382 73 HG1 THR 11 1HG THR 11 -9.928 0.199 1.773 74 HG21 THR 11 1HG2 THR 11 -8.188 -3.371 1.168 75 HG22 THR 11 2HG2 THR 11 -9.784 -3.102 1.869 76 HG23 THR 11 3HG2 THR 11 -8.338 -2.827 2.838 77 H PHE 12 H PHE 12 -5.158 -2.132 1.519 78 HA PHE 12 HA PHE 12 -4.667 -2.007 -1.313 79 HB2 PHE 12 2HB PHE 12 -2.926 -1.806 0.684 80 HB3 PHE 12 1HB PHE 12 -2.936 -3.568 0.530 81 HD1 PHE 12 1HD PHE 12 -2.117 -4.641 -1.466 82 HD2 PHE 12 2HD PHE 12 -1.984 -0.441 -0.996 83 HE1 PHE 12 1HE PHE 12 -0.553 -4.498 -3.364 84 HE2 PHE 12 2HE PHE 12 -0.402 -0.260 -2.888 85 HZ PHE 12 HZ PHE 12 0.317 -2.302 -4.077 86 HA PRO 13 HA PRO 13 -6.985 -5.734 -1.885 87 HB2 PRO 13 2HB PRO 13 -6.019 -6.314 -4.410 88 HB3 PRO 13 1HB PRO 13 -7.334 -5.186 -4.072 89 HG2 PRO 13 2HG PRO 13 -4.450 -4.629 -4.607 90 HG3 PRO 13 1HG PRO 13 -5.890 -3.735 -5.129 91 HD2 PRO 13 2HD PRO 13 -4.333 -2.902 -3.089 92 HD3 PRO 13 1HD PRO 13 -6.092 -2.631 -3.109 93 H THR 14 H THR 14 -3.588 -5.838 -2.993 94 HA THR 14 HA THR 14 -3.493 -8.604 -2.181 95 HB THR 14 HB THR 14 -1.235 -8.352 -3.462 96 HG1 THR 14 1HG THR 14 -1.309 -6.694 -5.006 97 HG21 THR 14 1HG2 THR 14 -3.169 -9.680 -4.232 98 HG22 THR 14 2HG2 THR 14 -2.387 -8.837 -5.567 99 HG23 THR 14 3HG2 THR 14 -3.895 -8.215 -4.897 100 H CYS 15 H CYS 15 -3.028 -8.642 -0.023 101 HA CYS 15 HA CYS 15 -1.442 -6.715 1.274 102 HB2 CYS 15 2HB CYS 15 -3.097 -8.050 2.475 103 HB3 CYS 15 1HB CYS 15 -2.147 -9.505 2.181 104 H GLU 16 H GLU 16 -0.605 -9.689 -0.357 105 HA GLU 16 HA GLU 16 1.968 -9.889 0.803 106 HB2 GLU 16 2HB GLU 16 0.982 -11.011 -1.816 107 HB3 GLU 16 1HB GLU 16 2.473 -11.461 -1.010 108 HG2 GLU 16 2HG GLU 16 -0.333 -11.954 -0.035 109 HG3 GLU 16 1HG GLU 16 0.847 -13.151 -0.572 110 H GLU 17 H GLU 17 0.658 -8.177 -1.924 111 HA GLU 17 HA GLU 17 3.270 -7.342 -2.793 112 HB2 GLU 17 2HB GLU 17 0.555 -6.362 -3.678 113 HB3 GLU 17 1HB GLU 17 2.086 -5.942 -4.431 114 HG2 GLU 17 2HG GLU 17 2.409 -8.362 -4.930 115 HG3 GLU 17 1HG GLU 17 0.771 -8.644 -4.343 116 H ALA 18 H ALA 18 0.771 -6.214 -0.701 117 HA ALA 18 HA ALA 18 1.524 -3.506 -0.467 118 HB1 ALA 18 1HB ALA 18 0.337 -3.533 1.676 119 HB2 ALA 18 2HB ALA 18 0.336 -5.296 1.660 120 HB3 ALA 18 3HB ALA 18 -0.582 -4.404 0.448 121 H LYS 19 H LYS 19 2.797 -6.410 0.864 122 HA LYS 19 HA LYS 19 4.567 -5.125 2.724 123 HB2 LYS 19 2HB LYS 19 4.427 -7.952 1.715 124 HB3 LYS 19 1HB LYS 19 5.550 -7.418 2.957 125 HG2 LYS 19 2HG LYS 19 3.673 -6.788 4.389 126 HG3 LYS 19 1HG LYS 19 2.542 -7.321 3.146 127 HD2 LYS 19 2HD LYS 19 4.587 -9.092 4.479 128 HD3 LYS 19 1HD LYS 19 2.897 -8.980 4.971 129 HE2 LYS 19 2HE LYS 19 2.184 -9.770 2.810 130 HE3 LYS 19 1HE LYS 19 3.848 -9.814 2.228 131 HZ1 LYS 19 1HZ LYS 19 3.031 -11.978 2.851 132 HZ2 LYS 19 2HZ LYS 19 2.739 -11.460 4.435 133 HZ3 LYS 19 3HZ LYS 19 4.331 -11.523 3.834 134 H LYS 20 H LYS 20 4.571 -5.378 -0.524 135 HA LYS 20 HA LYS 20 7.501 -5.441 -0.785 136 HB2 LYS 20 2HB LYS 20 6.294 -7.114 -2.095 137 HB3 LYS 20 1HB LYS 20 5.287 -5.862 -2.794 138 HG2 LYS 20 2HG LYS 20 7.288 -4.913 -3.878 139 HG3 LYS 20 1HG LYS 20 8.237 -6.258 -3.236 140 HD2 LYS 20 2HD LYS 20 6.783 -7.835 -4.402 141 HD3 LYS 20 1HD LYS 20 5.844 -6.494 -5.054 142 HE2 LYS 20 2HE LYS 20 7.870 -5.663 -6.177 143 HE3 LYS 20 1HE LYS 20 8.758 -7.060 -5.568 144 HZ1 LYS 20 1HZ LYS 20 6.397 -7.184 -7.364 145 HZ2 LYS 20 2HZ LYS 20 7.308 -8.510 -6.834 146 HZ3 LYS 20 3HZ LYS 20 7.999 -7.367 -7.844 147 H MET 21 H MET 21 4.556 -3.798 -1.844 148 HA MET 21 HA MET 21 5.773 -1.655 -3.165 149 HB2 MET 21 2HB MET 21 3.494 -2.445 -3.657 150 HB3 MET 21 1HB MET 21 2.991 -2.004 -2.039 151 HG2 MET 21 2HG MET 21 2.224 -0.358 -3.627 152 HG3 MET 21 1HG MET 21 3.409 0.361 -2.547 153 HE1 MET 21 1HE MET 21 4.225 -0.805 -6.950 154 HE2 MET 21 2HE MET 21 2.670 -0.997 -6.147 155 HE3 MET 21 3HE MET 21 4.037 -2.010 -5.681 156 H LYS 22 H LYS 22 6.447 0.083 -2.401 157 HA LYS 22 HA LYS 22 6.386 0.676 0.454 158 HB2 LYS 22 2HB LYS 22 7.957 2.552 -0.154 159 HB3 LYS 22 1HB LYS 22 8.543 0.957 -0.572 160 HG2 LYS 22 2HG LYS 22 7.867 1.368 -2.910 161 HG3 LYS 22 1HG LYS 22 7.367 2.995 -2.448 162 HD2 LYS 22 2HD LYS 22 9.601 3.580 -1.819 163 HD3 LYS 22 1HD LYS 22 10.152 1.920 -2.016 164 HE2 LYS 22 2HE LYS 22 9.151 3.734 -4.214 165 HE3 LYS 22 1HE LYS 22 10.833 3.340 -3.892 166 HZ1 LYS 22 1HZ LYS 22 9.995 1.991 -5.683 167 HZ2 LYS 22 2HZ LYS 22 8.734 1.402 -4.747 168 HZ3 LYS 22 3HZ LYS 22 10.327 1.004 -4.364 169 H LYS 23 H LYS 23 6.377 3.452 0.555 170 HA LYS 23 HA LYS 23 3.624 3.962 -0.012 171 HB2 LYS 23 2HB LYS 23 5.719 5.787 1.190 172 HB3 LYS 23 1HB LYS 23 4.007 6.164 1.066 173 HG2 LYS 23 2HG LYS 23 3.512 4.208 2.497 174 HG3 LYS 23 1HG LYS 23 5.243 3.944 2.684 175 HD2 LYS 23 2HD LYS 23 5.453 6.188 3.681 176 HD3 LYS 23 1HD LYS 23 3.707 6.402 3.513 177 HE2 LYS 23 2HE LYS 23 3.367 4.412 4.952 178 HE3 LYS 23 1HE LYS 23 5.110 4.310 5.168 179 HZ1 LYS 23 1HZ LYS 23 5.081 6.474 6.233 180 HZ2 LYS 23 2HZ LYS 23 4.043 5.411 7.013 181 HZ3 LYS 23 3HZ LYS 23 3.404 6.598 6.004 182 H ARG 24 H ARG 24 3.508 3.850 -2.122 183 HA ARG 24 HA ARG 24 5.037 5.672 -3.763 184 HB2 ARG 24 2HB ARG 24 4.794 3.351 -4.516 185 HB3 ARG 24 1HB ARG 24 3.051 3.514 -4.505 186 HG2 ARG 24 2HG ARG 24 3.167 5.115 -6.334 187 HG3 ARG 24 1HG ARG 24 4.930 5.029 -6.316 188 HD2 ARG 24 2HD ARG 24 4.855 2.674 -6.889 189 HD3 ARG 24 1HD ARG 24 3.098 2.684 -6.810 190 HE ARG 24 HE ARG 24 3.547 4.535 -8.651 191 HH11 ARG 24 1HH1 ARG 24 5.008 1.313 -8.334 192 HH12 ARG 24 2HH1 ARG 24 5.080 1.021 -9.999 193 HH21 ARG 24 1HH2 ARG 24 3.641 4.113 -10.972 194 HH22 ARG 24 2HH2 ARG 24 4.287 2.647 -11.526 195 H CYS 25 H CYS 25 4.239 7.555 -3.077 196 HA CYS 25 HA CYS 25 1.617 8.250 -4.145 197 HB2 CYS 25 2HB CYS 25 2.780 9.143 -1.495 198 HB3 CYS 25 1HB CYS 25 1.314 9.792 -2.219 Start of MODEL 9 1 H1 CYS 1 1HT CYS 1 -3.969 -5.369 5.101 2 H2 CYS 1 2HT CYS 1 -3.321 -4.664 6.474 3 H3 CYS 1 3HT CYS 1 -2.558 -5.999 5.767 4 HA CYS 1 HA CYS 1 -1.404 -3.960 5.293 5 HB2 CYS 1 2HB CYS 1 -2.751 -5.295 2.949 6 HB3 CYS 1 1HB CYS 1 -1.363 -4.223 2.817 7 H SER 2 H SER 2 -2.143 -1.991 5.943 8 HA SER 2 HA SER 2 -3.987 -0.642 4.128 9 HB2 SER 2 2HB SER 2 -5.011 -0.977 6.323 10 HB3 SER 2 1HB SER 2 -3.618 -0.246 7.126 11 HG SER 2 HG SER 2 -5.806 0.879 6.002 12 H TYR 3 H TYR 3 -3.514 1.619 3.942 13 HA TYR 3 HA TYR 3 -0.905 2.563 4.740 14 HB2 TYR 3 2HB TYR 3 -0.449 1.423 2.601 15 HB3 TYR 3 1HB TYR 3 -1.769 2.287 1.834 16 HD1 TYR 3 1HD TYR 3 1.467 2.875 3.583 17 HD2 TYR 3 2HD TYR 3 -1.308 4.256 0.676 18 HE1 TYR 3 1HE TYR 3 3.026 4.634 2.948 19 HE2 TYR 3 2HE TYR 3 0.211 6.009 0.022 20 HH TYR 3 HH TYR 3 2.226 7.290 1.262 21 H THR 4 H THR 4 -0.793 4.954 4.227 22 HA THR 4 HA THR 4 -3.464 6.083 3.909 23 HB THR 4 HB THR 4 -1.367 7.169 5.809 24 HG1 THR 4 1HG THR 4 -3.629 6.059 6.912 25 HG21 THR 4 1HG2 THR 4 -3.044 8.783 5.014 26 HG22 THR 4 2HG2 THR 4 -3.283 8.425 6.723 27 HG23 THR 4 3HG2 THR 4 -4.336 7.694 5.514 28 H CYS 5 H CYS 5 -3.480 7.297 2.163 29 HA CYS 5 HA CYS 5 -1.007 8.602 1.321 30 HB2 CYS 5 2HB CYS 5 -1.930 6.955 -0.294 31 HB3 CYS 5 1HB CYS 5 -3.465 7.798 -0.280 32 HA DPR 6 HA DPR 6 -2.860 12.667 1.718 33 HB2 DPR 6 1HB DPR 6 -1.684 12.364 4.444 34 HB3 DPR 6 2HB DPR 6 -1.512 13.719 3.315 35 HG2 DPR 6 1HG DPR 6 0.488 12.043 3.670 36 HG3 DPR 6 2HG DPR 6 0.070 12.576 2.030 37 HD2 DPR 6 1HD DPR 6 -0.526 9.980 3.393 38 HD3 DPR 6 2HD DPR 6 -0.023 10.302 1.719 39 HA PRO 7 HA PRO 7 -6.122 12.183 4.852 40 HB2 PRO 7 2HB PRO 7 -8.117 13.245 3.441 41 HB3 PRO 7 1HB PRO 7 -6.813 14.261 4.061 42 HG2 PRO 7 2HG PRO 7 -7.269 13.243 1.295 43 HG3 PRO 7 1HG PRO 7 -6.653 14.816 1.822 44 HD2 PRO 7 2HD PRO 7 -5.089 12.677 0.946 45 HD3 PRO 7 1HD PRO 7 -4.506 14.063 1.887 46 H GLN 8 H GLN 8 -5.492 10.283 2.310 47 HA GLN 8 HA GLN 8 -8.124 8.977 2.268 48 HB2 GLN 8 2HB GLN 8 -5.970 9.041 0.163 49 HB3 GLN 8 1HB GLN 8 -7.468 8.137 0.031 50 HG2 GLN 8 2HG GLN 8 -8.741 10.223 0.113 51 HG3 GLN 8 1HG GLN 8 -7.247 11.131 0.293 52 HE21 GLN 8 1HE2 GLN 8 -5.804 9.482 -1.621 53 HE22 GLN 8 2HE2 GLN 8 -6.380 9.908 -3.181 54 H THR 9 H THR 9 -8.145 7.135 3.360 55 HA THR 9 HA THR 9 -5.732 5.664 3.914 56 HB THR 9 HB THR 9 -8.616 4.815 4.416 57 HG1 THR 9 1HG THR 9 -8.051 6.802 5.493 58 HG21 THR 9 1HG2 THR 9 -6.002 3.926 5.656 59 HG22 THR 9 2HG2 THR 9 -6.980 2.986 4.530 60 HG23 THR 9 3HG2 THR 9 -7.603 3.366 6.136 61 H TYR 10 H TYR 10 -4.882 4.206 2.765 62 HA TYR 10 HA TYR 10 -6.260 3.417 0.326 63 HB2 TYR 10 2HB TYR 10 -4.176 4.822 0.199 64 HB3 TYR 10 1HB TYR 10 -3.309 3.497 0.945 65 HD1 TYR 10 1HD TYR 10 -5.383 4.367 -1.937 66 HD2 TYR 10 2HD TYR 10 -2.396 1.817 -0.394 67 HE1 TYR 10 1HE TYR 10 -5.005 3.474 -4.206 68 HE2 TYR 10 2HE TYR 10 -1.987 0.892 -2.650 69 HH TYR 10 HH TYR 10 -3.208 2.397 -5.439 70 H THR 11 H THR 11 -7.078 1.451 0.640 71 HA THR 11 HA THR 11 -5.540 -0.457 2.200 72 HB THR 11 HB THR 11 -8.382 -0.643 1.137 73 HG1 THR 11 1HG THR 11 -8.974 0.187 2.977 74 HG21 THR 11 1HG2 THR 11 -6.888 -2.422 3.082 75 HG22 THR 11 2HG2 THR 11 -7.326 -2.856 1.431 76 HG23 THR 11 3HG2 THR 11 -8.586 -2.590 2.637 77 H PHE 12 H PHE 12 -4.476 -2.053 1.233 78 HA PHE 12 HA PHE 12 -4.353 -1.954 -1.668 79 HB2 PHE 12 2HB PHE 12 -2.393 -1.993 0.121 80 HB3 PHE 12 1HB PHE 12 -2.653 -3.726 0.048 81 HD1 PHE 12 1HD PHE 12 -2.359 -4.880 -2.215 82 HD2 PHE 12 2HD PHE 12 -1.134 -0.878 -1.477 83 HE1 PHE 12 1HE PHE 12 -0.854 -4.986 -4.147 84 HE2 PHE 12 2HE PHE 12 0.375 -0.980 -3.412 85 HZ PHE 12 HZ PHE 12 0.519 -3.040 -4.752 86 HA PRO 13 HA PRO 13 -7.028 -5.550 -1.967 87 HB2 PRO 13 2HB PRO 13 -6.174 -6.392 -4.464 88 HB3 PRO 13 1HB PRO 13 -7.401 -5.154 -4.183 89 HG2 PRO 13 2HG PRO 13 -4.507 -4.844 -4.831 90 HG3 PRO 13 1HG PRO 13 -5.891 -3.874 -5.373 91 HD2 PRO 13 2HD PRO 13 -4.190 -3.044 -3.460 92 HD3 PRO 13 1HD PRO 13 -5.916 -2.629 -3.438 93 H THR 14 H THR 14 -3.710 -6.115 -3.245 94 HA THR 14 HA THR 14 -3.773 -8.790 -2.202 95 HB THR 14 HB THR 14 -1.399 -8.560 -3.345 96 HG1 THR 14 1HG THR 14 -1.290 -6.923 -4.766 97 HG21 THR 14 1HG2 THR 14 -4.001 -8.719 -4.870 98 HG22 THR 14 2HG2 THR 14 -3.150 -10.072 -4.110 99 HG23 THR 14 3HG2 THR 14 -2.432 -9.234 -5.481 100 H CYS 15 H CYS 15 -3.344 -8.792 -0.059 101 HA CYS 15 HA CYS 15 -1.800 -6.797 1.228 102 HB2 CYS 15 2HB CYS 15 -3.634 -8.136 2.309 103 HB3 CYS 15 1HB CYS 15 -2.563 -9.520 2.289 104 H GLU 16 H GLU 16 -1.054 -10.040 0.026 105 HA GLU 16 HA GLU 16 1.516 -10.073 1.248 106 HB2 GLU 16 2HB GLU 16 0.416 -11.725 -1.022 107 HB3 GLU 16 1HB GLU 16 1.994 -11.983 -0.294 108 HG2 GLU 16 2HG GLU 16 -0.663 -12.190 1.104 109 HG3 GLU 16 1HG GLU 16 0.362 -13.535 0.603 110 H GLU 17 H GLU 17 0.290 -8.827 -1.740 111 HA GLU 17 HA GLU 17 2.916 -8.368 -2.804 112 HB2 GLU 17 2HB GLU 17 0.231 -7.337 -3.693 113 HB3 GLU 17 1HB GLU 17 1.741 -6.956 -4.500 114 HG2 GLU 17 2HG GLU 17 0.557 -9.693 -4.161 115 HG3 GLU 17 1HG GLU 17 0.612 -8.751 -5.652 116 H ALA 18 H ALA 18 0.554 -6.570 -0.988 117 HA ALA 18 HA ALA 18 1.576 -3.987 -1.189 118 HB1 ALA 18 1HB ALA 18 -0.565 -4.527 -0.147 119 HB2 ALA 18 2HB ALA 18 0.443 -3.546 0.920 120 HB3 ALA 18 3HB ALA 18 0.281 -5.280 1.203 121 H LYS 19 H LYS 19 2.613 -6.682 0.670 122 HA LYS 19 HA LYS 19 4.365 -5.291 2.429 123 HB2 LYS 19 2HB LYS 19 4.232 -8.203 1.645 124 HB3 LYS 19 1HB LYS 19 5.193 -7.558 2.971 125 HG2 LYS 19 2HG LYS 19 3.225 -6.870 4.148 126 HG3 LYS 19 1HG LYS 19 2.204 -7.292 2.777 127 HD2 LYS 19 2HD LYS 19 2.808 -9.647 3.053 128 HD3 LYS 19 1HD LYS 19 3.847 -9.222 4.414 129 HE2 LYS 19 2HE LYS 19 1.930 -8.400 5.659 130 HE3 LYS 19 1HE LYS 19 0.875 -8.719 4.285 131 HZ1 LYS 19 1HZ LYS 19 0.793 -10.425 6.029 132 HZ2 LYS 19 2HZ LYS 19 2.404 -10.820 5.727 133 HZ3 LYS 19 3HZ LYS 19 1.232 -11.040 4.521 134 H LYS 20 H LYS 20 4.637 -6.577 -0.765 135 HA LYS 20 HA LYS 20 7.558 -6.432 -0.753 136 HB2 LYS 20 2HB LYS 20 6.589 -8.420 -1.722 137 HB3 LYS 20 1HB LYS 20 5.554 -7.464 -2.764 138 HG2 LYS 20 2HG LYS 20 7.469 -6.740 -4.055 139 HG3 LYS 20 1HG LYS 20 8.564 -7.584 -2.955 140 HD2 LYS 20 2HD LYS 20 7.578 -9.717 -3.558 141 HD3 LYS 20 1HD LYS 20 6.388 -8.907 -4.572 142 HE2 LYS 20 2HE LYS 20 9.368 -8.817 -5.017 143 HE3 LYS 20 1HE LYS 20 8.276 -9.930 -5.835 144 HZ1 LYS 20 1HZ LYS 20 7.107 -7.990 -6.740 145 HZ2 LYS 20 2HZ LYS 20 8.699 -8.086 -7.231 146 HZ3 LYS 20 3HZ LYS 20 8.274 -6.961 -6.058 147 H MET 21 H MET 21 4.741 -5.024 -2.265 148 HA MET 21 HA MET 21 6.126 -3.279 -3.991 149 HB2 MET 21 2HB MET 21 3.859 -4.013 -4.490 150 HB3 MET 21 1HB MET 21 3.275 -3.308 -2.996 151 HG2 MET 21 2HG MET 21 2.686 -1.923 -4.903 152 HG3 MET 21 1HG MET 21 3.785 -1.077 -3.819 153 HE1 MET 21 1HE MET 21 5.046 -2.889 -7.884 154 HE2 MET 21 2HE MET 21 3.406 -2.972 -7.240 155 HE3 MET 21 3HE MET 21 4.706 -3.884 -6.472 156 H LYS 22 H LYS 22 7.186 -1.642 -3.359 157 HA LYS 22 HA LYS 22 7.014 -0.480 -0.783 158 HB2 LYS 22 2HB LYS 22 8.529 1.300 -1.678 159 HB3 LYS 22 1HB LYS 22 9.118 -0.328 -1.966 160 HG2 LYS 22 2HG LYS 22 8.306 -0.197 -4.272 161 HG3 LYS 22 1HG LYS 22 7.737 1.434 -3.962 162 HD2 LYS 22 2HD LYS 22 10.060 2.118 -3.463 163 HD3 LYS 22 1HD LYS 22 10.593 0.485 -3.856 164 HE2 LYS 22 2HE LYS 22 10.895 2.015 -5.746 165 HE3 LYS 22 1HE LYS 22 9.761 0.719 -6.121 166 HZ1 LYS 22 1HZ LYS 22 8.996 3.473 -5.315 167 HZ2 LYS 22 2HZ LYS 22 7.941 2.234 -5.797 168 HZ3 LYS 22 3HZ LYS 22 9.024 2.895 -6.892 169 H LYS 23 H LYS 23 6.053 1.338 -0.078 170 HA LYS 23 HA LYS 23 3.608 2.014 -1.550 171 HB2 LYS 23 2HB LYS 23 4.293 2.742 1.283 172 HB3 LYS 23 1HB LYS 23 2.707 2.518 0.566 173 HG2 LYS 23 2HG LYS 23 3.019 0.123 0.488 174 HG3 LYS 23 1HG LYS 23 4.686 0.284 1.038 175 HD2 LYS 23 2HD LYS 23 3.699 1.434 3.100 176 HD3 LYS 23 1HD LYS 23 2.148 0.790 2.567 177 HE2 LYS 23 2HE LYS 23 4.622 -0.819 3.200 178 HE3 LYS 23 1HE LYS 23 3.214 -0.658 4.236 179 HZ1 LYS 23 1HZ LYS 23 3.282 -1.983 1.562 180 HZ2 LYS 23 2HZ LYS 23 1.900 -1.787 2.529 181 HZ3 LYS 23 3HZ LYS 23 3.182 -2.715 3.062 182 H ARG 24 H ARG 24 3.217 4.169 -2.214 183 HA ARG 24 HA ARG 24 4.850 6.302 -1.128 184 HB2 ARG 24 2HB ARG 24 6.212 5.411 -2.996 185 HB3 ARG 24 1HB ARG 24 4.880 5.723 -4.098 186 HG2 ARG 24 2HG ARG 24 5.065 8.103 -3.673 187 HG3 ARG 24 1HG ARG 24 6.360 7.818 -2.513 188 HD2 ARG 24 2HD ARG 24 7.698 6.811 -4.337 189 HD3 ARG 24 1HD ARG 24 6.409 7.231 -5.466 190 HE ARG 24 HE ARG 24 7.149 9.508 -4.047 191 HH11 ARG 24 1HH1 ARG 24 8.487 7.395 -6.543 192 HH12 ARG 24 2HH1 ARG 24 9.472 8.592 -7.250 193 HH21 ARG 24 1HH2 ARG 24 8.515 11.174 -5.011 194 HH22 ARG 24 2HH2 ARG 24 9.472 10.784 -6.355 195 H CYS 25 H CYS 25 3.944 8.339 -1.398 196 HA CYS 25 HA CYS 25 1.528 8.643 -2.945 197 HB2 CYS 25 2HB CYS 25 0.704 7.894 -0.754 198 HB3 CYS 25 1HB CYS 25 1.675 9.117 0.050 Start of MODEL 10 1 H1 CYS 1 1HT CYS 1 -5.691 -5.301 3.161 2 H2 CYS 1 2HT CYS 1 -6.448 -4.683 4.546 3 H3 CYS 1 3HT CYS 1 -5.587 -6.140 4.635 4 HA CYS 1 HA CYS 1 -4.494 -4.290 5.600 5 HB2 CYS 1 2HB CYS 1 -3.173 -5.508 3.171 6 HB3 CYS 1 1HB CYS 1 -2.311 -4.645 4.433 7 H SER 2 H SER 2 -4.399 -2.218 5.653 8 HA SER 2 HA SER 2 -4.888 -0.748 3.174 9 HB2 SER 2 2HB SER 2 -5.458 0.102 6.010 10 HB3 SER 2 1HB SER 2 -6.000 0.890 4.526 11 HG SER 2 HG SER 2 -6.633 -1.804 4.970 12 H TYR 3 H TYR 3 -4.087 1.562 3.396 13 HA TYR 3 HA TYR 3 -1.642 1.938 4.880 14 HB2 TYR 3 2HB TYR 3 -0.829 0.998 2.751 15 HB3 TYR 3 1HB TYR 3 -1.893 2.064 1.851 16 HD1 TYR 3 1HD TYR 3 1.087 2.071 4.094 17 HD2 TYR 3 2HD TYR 3 -1.116 4.157 1.107 18 HE1 TYR 3 1HE TYR 3 2.881 3.728 3.927 19 HE2 TYR 3 2HE TYR 3 0.663 5.808 0.925 20 HH TYR 3 HH TYR 3 2.501 6.684 2.538 21 H THR 4 H THR 4 -1.179 4.360 4.790 22 HA THR 4 HA THR 4 -3.507 5.830 3.856 23 HB THR 4 HB THR 4 -2.222 6.297 6.568 24 HG1 THR 4 1HG THR 4 -3.532 4.352 6.267 25 HG21 THR 4 1HG2 THR 4 -4.704 7.450 5.276 26 HG22 THR 4 2HG2 THR 4 -3.195 8.321 5.557 27 HG23 THR 4 3HG2 THR 4 -4.164 7.765 6.923 28 H CYS 5 H CYS 5 -2.996 7.441 2.626 29 HA CYS 5 HA CYS 5 -0.252 8.468 2.612 30 HB2 CYS 5 2HB CYS 5 -0.977 7.479 0.473 31 HB3 CYS 5 1HB CYS 5 -2.421 8.476 0.478 32 HA DPR 6 HA DPR 6 -1.701 12.596 3.722 33 HB2 DPR 6 1HB DPR 6 -0.998 11.517 6.418 34 HB3 DPR 6 2HB DPR 6 -0.519 13.059 5.688 35 HG2 DPR 6 1HG DPR 6 1.229 11.095 5.863 36 HG3 DPR 6 2HG DPR 6 1.119 12.041 4.366 37 HD2 DPR 6 1HD DPR 6 0.063 9.301 4.961 38 HD3 DPR 6 2HD DPR 6 0.853 9.927 3.496 39 HA PRO 7 HA PRO 7 -5.501 11.688 6.037 40 HB2 PRO 7 2HB PRO 7 -7.151 13.276 4.661 41 HB3 PRO 7 1HB PRO 7 -5.933 13.954 5.747 42 HG2 PRO 7 2HG PRO 7 -5.947 13.822 2.773 43 HG3 PRO 7 1HG PRO 7 -5.268 15.059 3.839 44 HD2 PRO 7 2HD PRO 7 -3.848 12.968 2.576 45 HD3 PRO 7 1HD PRO 7 -3.255 14.034 3.868 46 H GLN 8 H GLN 8 -4.653 10.829 2.902 47 HA GLN 8 HA GLN 8 -7.234 9.829 2.052 48 HB2 GLN 8 2HB GLN 8 -5.791 10.903 0.416 49 HB3 GLN 8 1HB GLN 8 -4.506 9.762 0.763 50 HG2 GLN 8 2HG GLN 8 -5.574 9.202 -1.336 51 HG3 GLN 8 1HG GLN 8 -5.891 7.947 -0.148 52 HE21 GLN 8 1HE2 GLN 8 -7.972 7.523 0.455 53 HE22 GLN 8 2HE2 GLN 8 -9.336 8.320 -0.219 54 H THR 9 H THR 9 -7.883 7.954 2.900 55 HA THR 9 HA THR 9 -6.086 5.909 3.746 56 HB THR 9 HB THR 9 -9.063 5.764 3.138 57 HG1 THR 9 1HG THR 9 -7.851 6.139 5.670 58 HG21 THR 9 1HG2 THR 9 -7.975 3.558 3.370 59 HG22 THR 9 2HG2 THR 9 -9.050 3.876 4.732 60 HG23 THR 9 3HG2 THR 9 -7.306 4.051 4.924 61 H TYR 10 H TYR 10 -5.264 4.309 2.688 62 HA TYR 10 HA TYR 10 -5.914 4.041 -0.144 63 HB2 TYR 10 2HB TYR 10 -3.766 5.246 0.432 64 HB3 TYR 10 1HB TYR 10 -3.232 3.773 1.221 65 HD1 TYR 10 1HD TYR 10 -4.221 5.226 -1.971 66 HD2 TYR 10 2HD TYR 10 -2.254 2.037 -0.035 67 HE1 TYR 10 1HE TYR 10 -3.304 4.475 -4.155 68 HE2 TYR 10 2HE TYR 10 -1.330 1.267 -2.173 69 HH TYR 10 HH TYR 10 -1.909 1.444 -4.519 70 H THR 11 H THR 11 -5.564 1.802 -0.873 71 HA THR 11 HA THR 11 -5.380 -0.166 1.264 72 HB THR 11 HB THR 11 -7.572 -0.136 -0.831 73 HG1 THR 11 1HG THR 11 -7.915 1.452 0.715 74 HG21 THR 11 1HG2 THR 11 -6.935 -2.391 -0.092 75 HG22 THR 11 2HG2 THR 11 -8.539 -1.966 0.509 76 HG23 THR 11 3HG2 THR 11 -7.144 -1.896 1.588 77 H PHE 12 H PHE 12 -4.561 -2.163 0.535 78 HA PHE 12 HA PHE 12 -3.507 -2.059 -2.195 79 HB2 PHE 12 2HB PHE 12 -1.936 -2.123 -0.038 80 HB3 PHE 12 1HB PHE 12 -2.414 -3.814 -0.048 81 HD1 PHE 12 1HD PHE 12 -0.737 -1.232 -2.017 82 HD2 PHE 12 2HD PHE 12 -1.570 -5.349 -1.545 83 HE1 PHE 12 1HE PHE 12 0.937 -1.754 -3.744 84 HE2 PHE 12 2HE PHE 12 0.099 -5.896 -3.284 85 HZ PHE 12 HZ PHE 12 1.348 -4.103 -4.377 86 HA PRO 13 HA PRO 13 -6.214 -5.539 -2.910 87 HB2 PRO 13 2HB PRO 13 -4.799 -6.777 -4.931 88 HB3 PRO 13 1HB PRO 13 -5.865 -5.391 -5.170 89 HG2 PRO 13 2HG PRO 13 -2.890 -5.464 -4.879 90 HG3 PRO 13 1HG PRO 13 -3.877 -4.498 -5.987 91 HD2 PRO 13 2HD PRO 13 -2.813 -3.446 -3.765 92 HD3 PRO 13 1HD PRO 13 -4.413 -2.946 -4.345 93 H THR 14 H THR 14 -2.803 -6.605 -3.245 94 HA THR 14 HA THR 14 -3.492 -9.008 -1.777 95 HB THR 14 HB THR 14 -0.871 -9.147 -2.800 96 HG1 THR 14 1HG THR 14 -0.961 -7.966 -4.642 97 HG21 THR 14 1HG2 THR 14 -2.441 -11.013 -2.631 98 HG22 THR 14 2HG2 THR 14 -1.906 -10.841 -4.304 99 HG23 THR 14 3HG2 THR 14 -3.495 -10.257 -3.820 100 H CYS 15 H CYS 15 -3.207 -8.717 0.329 101 HA CYS 15 HA CYS 15 -1.623 -6.812 1.570 102 HB2 CYS 15 2HB CYS 15 -3.463 -7.890 2.716 103 HB3 CYS 15 1HB CYS 15 -2.597 -9.424 2.709 104 H GLU 16 H GLU 16 -0.737 -10.156 0.761 105 HA GLU 16 HA GLU 16 1.680 -10.120 2.264 106 HB2 GLU 16 2HB GLU 16 2.278 -12.126 0.985 107 HB3 GLU 16 1HB GLU 16 0.644 -12.227 1.615 108 HG2 GLU 16 2HG GLU 16 -0.203 -11.572 -0.620 109 HG3 GLU 16 1HG GLU 16 1.453 -11.589 -1.208 110 H GLU 17 H GLU 17 0.778 -8.973 -0.789 111 HA GLU 17 HA GLU 17 3.459 -8.687 -1.829 112 HB2 GLU 17 2HB GLU 17 1.591 -9.314 -3.269 113 HB3 GLU 17 1HB GLU 17 0.748 -7.847 -2.826 114 HG2 GLU 17 2HG GLU 17 2.410 -6.518 -3.974 115 HG3 GLU 17 1HG GLU 17 3.320 -7.981 -4.374 116 H ALA 18 H ALA 18 1.022 -6.882 -0.176 117 HA ALA 18 HA ALA 18 1.761 -4.243 -0.651 118 HB1 ALA 18 1HB ALA 18 -0.287 -4.874 0.536 119 HB2 ALA 18 2HB ALA 18 0.645 -3.678 1.440 120 HB3 ALA 18 3HB ALA 18 0.676 -5.374 1.925 121 H LYS 19 H LYS 19 3.157 -6.575 1.544 122 HA LYS 19 HA LYS 19 4.802 -4.599 2.804 123 HB2 LYS 19 2HB LYS 19 4.633 -7.583 3.105 124 HB3 LYS 19 1HB LYS 19 5.995 -6.708 3.785 125 HG2 LYS 19 2HG LYS 19 4.292 -7.080 5.478 126 HG3 LYS 19 1HG LYS 19 4.452 -5.361 5.146 127 HD2 LYS 19 2HD LYS 19 2.454 -5.500 3.694 128 HD3 LYS 19 1HD LYS 19 2.289 -7.200 4.115 129 HE2 LYS 19 2HE LYS 19 2.180 -4.885 6.055 130 HE3 LYS 19 1HE LYS 19 0.787 -5.754 5.420 131 HZ1 LYS 19 1HZ LYS 19 2.912 -6.903 7.173 132 HZ2 LYS 19 2HZ LYS 19 1.679 -7.771 6.476 133 HZ3 LYS 19 3HZ LYS 19 1.311 -6.575 7.598 134 H LYS 20 H LYS 20 4.979 -5.974 -0.110 135 HA LYS 20 HA LYS 20 7.890 -5.698 -0.248 136 HB2 LYS 20 2HB LYS 20 7.214 -7.846 -1.066 137 HB3 LYS 20 1HB LYS 20 5.927 -7.147 -2.034 138 HG2 LYS 20 2HG LYS 20 7.785 -7.885 -3.424 139 HG3 LYS 20 1HG LYS 20 7.584 -6.138 -3.519 140 HD2 LYS 20 2HD LYS 20 9.414 -5.883 -1.877 141 HD3 LYS 20 1HD LYS 20 9.626 -7.632 -1.885 142 HE2 LYS 20 2HE LYS 20 9.918 -5.832 -4.301 143 HE3 LYS 20 1HE LYS 20 11.255 -6.448 -3.343 144 HZ1 LYS 20 1HZ LYS 20 10.548 -8.717 -3.973 145 HZ2 LYS 20 2HZ LYS 20 10.989 -7.762 -5.278 146 HZ3 LYS 20 3HZ LYS 20 9.364 -8.057 -4.998 147 H MET 21 H MET 21 4.896 -4.861 -1.956 148 HA MET 21 HA MET 21 6.171 -3.290 -3.868 149 HB2 MET 21 2HB MET 21 4.052 -4.427 -4.270 150 HB3 MET 21 1HB MET 21 3.266 -3.371 -3.108 151 HG2 MET 21 2HG MET 21 2.843 -2.674 -5.406 152 HG3 MET 21 1HG MET 21 3.728 -1.441 -4.506 153 HE1 MET 21 1HE MET 21 4.348 -0.256 -6.828 154 HE2 MET 21 2HE MET 21 3.484 -1.510 -7.715 155 HE3 MET 21 3HE MET 21 5.136 -1.088 -8.169 156 H LYS 22 H LYS 22 6.587 -1.410 -4.017 157 HA LYS 22 HA LYS 22 6.814 0.469 -1.927 158 HB2 LYS 22 2HB LYS 22 6.821 0.927 -4.911 159 HB3 LYS 22 1HB LYS 22 7.400 2.061 -3.704 160 HG2 LYS 22 2HG LYS 22 9.150 0.504 -3.059 161 HG3 LYS 22 1HG LYS 22 8.558 -0.658 -4.246 162 HD2 LYS 22 2HD LYS 22 9.016 0.901 -6.045 163 HD3 LYS 22 1HD LYS 22 9.536 2.117 -4.879 164 HE2 LYS 22 2HE LYS 22 10.850 -0.562 -5.295 165 HE3 LYS 22 1HE LYS 22 11.419 0.962 -5.973 166 HZ1 LYS 22 1HZ LYS 22 11.713 1.792 -3.718 167 HZ2 LYS 22 2HZ LYS 22 12.612 0.390 -3.979 168 HZ3 LYS 22 3HZ LYS 22 11.208 0.319 -3.080 169 H LYS 23 H LYS 23 5.548 2.233 -1.384 170 HA LYS 23 HA LYS 23 2.782 1.949 -2.155 171 HB2 LYS 23 2HB LYS 23 3.992 3.824 -0.129 172 HB3 LYS 23 1HB LYS 23 2.287 3.456 -0.331 173 HG2 LYS 23 2HG LYS 23 4.432 1.543 0.555 174 HG3 LYS 23 1HG LYS 23 3.193 2.277 1.575 175 HD2 LYS 23 2HD LYS 23 1.459 1.102 0.304 176 HD3 LYS 23 1HD LYS 23 2.697 0.389 -0.731 177 HE2 LYS 23 2HE LYS 23 2.417 -0.030 2.241 178 HE3 LYS 23 1HE LYS 23 1.967 -1.184 0.988 179 HZ1 LYS 23 1HZ LYS 23 4.081 -1.747 1.902 180 HZ2 LYS 23 2HZ LYS 23 4.726 -0.233 1.603 181 HZ3 LYS 23 3HZ LYS 23 4.336 -1.260 0.315 182 H ARG 24 H ARG 24 1.616 3.365 -3.269 183 HA ARG 24 HA ARG 24 3.080 5.454 -4.649 184 HB2 ARG 24 2HB ARG 24 1.863 3.871 -6.037 185 HB3 ARG 24 1HB ARG 24 0.382 4.198 -5.167 186 HG2 ARG 24 2HG ARG 24 0.399 5.215 -7.394 187 HG3 ARG 24 1HG ARG 24 0.267 6.420 -6.122 188 HD2 ARG 24 2HD ARG 24 2.953 5.742 -7.271 189 HD3 ARG 24 1HD ARG 24 1.865 6.813 -8.150 190 HE ARG 24 HE ARG 24 1.895 7.896 -5.702 191 HH11 ARG 24 1HH1 ARG 24 4.551 6.958 -7.863 192 HH12 ARG 24 2HH1 ARG 24 5.586 8.210 -7.351 193 HH21 ARG 24 1HH2 ARG 24 3.334 9.617 -5.013 194 HH22 ARG 24 2HH2 ARG 24 4.888 9.754 -5.697 195 H CYS 25 H CYS 25 3.219 6.955 -3.064 196 HA CYS 25 HA CYS 25 0.737 8.388 -2.496 197 HB2 CYS 25 2HB CYS 25 1.491 7.183 -0.463 198 HB3 CYS 25 1HB CYS 25 3.076 7.922 -0.607 Start of MODEL 11 1 H1 CYS 1 1HT CYS 1 -5.406 -5.352 4.575 2 H2 CYS 1 2HT CYS 1 -5.526 -4.542 6.059 3 H3 CYS 1 3HT CYS 1 -4.765 -6.051 5.963 4 HA CYS 1 HA CYS 1 -3.236 -4.195 6.131 5 HB2 CYS 1 2HB CYS 1 -3.140 -5.759 3.529 6 HB3 CYS 1 1HB CYS 1 -1.775 -4.956 4.277 7 H SER 2 H SER 2 -3.631 -2.105 5.994 8 HA SER 2 HA SER 2 -4.491 -1.043 3.419 9 HB2 SER 2 2HB SER 2 -6.083 -0.834 5.307 10 HB3 SER 2 1HB SER 2 -4.886 0.116 6.186 11 HG SER 2 HG SER 2 -6.680 0.926 4.523 12 H TYR 3 H TYR 3 -3.717 1.080 3.020 13 HA TYR 3 HA TYR 3 -1.080 1.694 4.121 14 HB2 TYR 3 2HB TYR 3 -0.631 0.728 1.985 15 HB3 TYR 3 1HB TYR 3 -1.953 1.598 1.222 16 HD1 TYR 3 1HD TYR 3 1.325 2.136 2.916 17 HD2 TYR 3 2HD TYR 3 -1.502 3.592 0.093 18 HE1 TYR 3 1HE TYR 3 2.876 3.898 2.269 19 HE2 TYR 3 2HE TYR 3 0.047 5.344 -0.570 20 HH TYR 3 HH TYR 3 1.960 6.565 0.361 21 H THR 4 H THR 4 -0.654 3.923 4.256 22 HA THR 4 HA THR 4 -3.034 5.578 3.890 23 HB THR 4 HB THR 4 -0.900 5.896 6.001 24 HG1 THR 4 1HG THR 4 -3.166 4.360 5.792 25 HG21 THR 4 1HG2 THR 4 -2.101 7.969 5.388 26 HG22 THR 4 2HG2 THR 4 -2.533 7.435 7.014 27 HG23 THR 4 3HG2 THR 4 -3.635 7.145 5.667 28 H CYS 5 H CYS 5 -2.787 7.121 2.449 29 HA CYS 5 HA CYS 5 -0.125 8.275 2.103 30 HB2 CYS 5 2HB CYS 5 -0.968 6.799 0.151 31 HB3 CYS 5 1HB CYS 5 -2.191 8.016 -0.089 32 HA DPR 6 HA DPR 6 -2.082 12.282 2.589 33 HB2 DPR 6 1HB DPR 6 -1.489 11.645 5.444 34 HB3 DPR 6 2HB DPR 6 -1.122 13.132 4.550 35 HG2 DPR 6 1HG DPR 6 0.813 11.428 5.092 36 HG3 DPR 6 2HG DPR 6 0.706 12.127 3.464 37 HD2 DPR 6 1HD DPR 6 -0.130 9.410 4.420 38 HD3 DPR 6 2HD DPR 6 0.735 9.881 2.939 39 HA PRO 7 HA PRO 7 -5.913 11.374 4.853 40 HB2 PRO 7 2HB PRO 7 -7.590 12.673 3.240 41 HB3 PRO 7 1HB PRO 7 -6.493 13.554 4.310 42 HG2 PRO 7 2HG PRO 7 -6.280 13.055 1.376 43 HG3 PRO 7 1HG PRO 7 -5.855 14.502 2.302 44 HD2 PRO 7 2HD PRO 7 -4.071 12.539 1.439 45 HD3 PRO 7 1HD PRO 7 -3.750 13.731 2.719 46 H GLN 8 H GLN 8 -4.723 10.106 2.063 47 HA GLN 8 HA GLN 8 -7.165 8.785 1.189 48 HB2 GLN 8 2HB GLN 8 -4.349 8.680 0.098 49 HB3 GLN 8 1HB GLN 8 -5.729 7.855 -0.604 50 HG2 GLN 8 2HG GLN 8 -6.776 9.978 -1.109 51 HG3 GLN 8 1HG GLN 8 -5.458 10.841 -0.315 52 HE21 GLN 8 1HE2 GLN 8 -3.454 10.962 -1.341 53 HE22 GLN 8 2HE2 GLN 8 -3.256 10.629 -3.009 54 H THR 9 H THR 9 -7.717 6.982 2.197 55 HA THR 9 HA THR 9 -5.646 5.252 3.308 56 HB THR 9 HB THR 9 -8.668 5.170 3.651 57 HG1 THR 9 1HG THR 9 -6.903 6.816 4.712 58 HG21 THR 9 1HG2 THR 9 -8.196 3.617 5.499 59 HG22 THR 9 2HG2 THR 9 -6.472 3.717 5.150 60 HG23 THR 9 3HG2 THR 9 -7.565 2.982 3.980 61 H TYR 10 H TYR 10 -4.923 3.786 2.108 62 HA TYR 10 HA TYR 10 -6.394 3.008 -0.282 63 HB2 TYR 10 2HB TYR 10 -4.075 4.058 -0.312 64 HB3 TYR 10 1HB TYR 10 -3.504 2.564 0.406 65 HD1 TYR 10 1HD TYR 10 -4.458 4.248 -2.505 66 HD2 TYR 10 2HD TYR 10 -3.781 0.424 -0.900 67 HE1 TYR 10 1HE TYR 10 -4.284 3.336 -4.815 68 HE2 TYR 10 2HE TYR 10 -3.584 -0.543 -3.168 69 HH TYR 10 HH TYR 10 -4.295 -0.002 -5.458 70 H THR 11 H THR 11 -7.442 1.113 -0.038 71 HA THR 11 HA THR 11 -6.470 -0.891 1.826 72 HB THR 11 HB THR 11 -8.866 -0.998 -0.033 73 HG1 THR 11 1HG THR 11 -8.688 -0.129 2.660 74 HG21 THR 11 1HG2 THR 11 -8.160 -3.145 0.970 75 HG22 THR 11 2HG2 THR 11 -9.715 -2.617 1.615 76 HG23 THR 11 3HG2 THR 11 -8.247 -2.415 2.572 77 H PHE 12 H PHE 12 -5.282 -2.576 1.197 78 HA PHE 12 HA PHE 12 -4.838 -2.787 -1.673 79 HB2 PHE 12 2HB PHE 12 -2.954 -2.306 0.140 80 HB3 PHE 12 1HB PHE 12 -3.070 -4.051 0.363 81 HD1 PHE 12 1HD PHE 12 -2.771 -5.517 -1.592 82 HD2 PHE 12 2HD PHE 12 -1.719 -1.432 -1.635 83 HE1 PHE 12 1HE PHE 12 -1.353 -5.918 -3.579 84 HE2 PHE 12 2HE PHE 12 -0.278 -1.801 -3.598 85 HZ PHE 12 HZ PHE 12 -0.099 -4.050 -4.578 86 HA PRO 13 HA PRO 13 -7.211 -6.574 -1.523 87 HB2 PRO 13 2HB PRO 13 -6.017 -7.759 -3.739 88 HB3 PRO 13 1HB PRO 13 -7.402 -6.671 -3.782 89 HG2 PRO 13 2HG PRO 13 -4.516 -6.091 -4.267 90 HG3 PRO 13 1HG PRO 13 -5.944 -5.420 -5.072 91 HD2 PRO 13 2HD PRO 13 -4.571 -4.028 -3.256 92 HD3 PRO 13 1HD PRO 13 -6.342 -3.904 -3.364 93 H THR 14 H THR 14 -3.790 -7.155 -2.449 94 HA THR 14 HA THR 14 -3.837 -9.572 -0.839 95 HB THR 14 HB THR 14 -1.688 -9.942 -2.259 96 HG1 THR 14 1HG THR 14 -1.762 -8.815 -4.227 97 HG21 THR 14 1HG2 THR 14 -3.036 -10.862 -4.105 98 HG22 THR 14 2HG2 THR 14 -4.427 -9.932 -3.545 99 HG23 THR 14 3HG2 THR 14 -3.771 -11.226 -2.544 100 H CYS 15 H CYS 15 -2.786 -9.499 1.071 101 HA CYS 15 HA CYS 15 -1.421 -7.168 1.859 102 HB2 CYS 15 2HB CYS 15 -2.690 -8.726 3.384 103 HB3 CYS 15 1HB CYS 15 -1.308 -9.817 3.286 104 H GLU 16 H GLU 16 -0.286 -10.235 0.613 105 HA GLU 16 HA GLU 16 2.430 -9.985 1.233 106 HB2 GLU 16 2HB GLU 16 1.055 -11.313 -1.104 107 HB3 GLU 16 1HB GLU 16 2.788 -11.371 -0.878 108 HG2 GLU 16 2HG GLU 16 1.678 -13.414 -0.108 109 HG3 GLU 16 1HG GLU 16 2.524 -12.592 1.194 110 H GLU 17 H GLU 17 0.529 -8.679 -1.414 111 HA GLU 17 HA GLU 17 2.826 -7.515 -2.627 112 HB2 GLU 17 2HB GLU 17 -0.091 -7.419 -3.229 113 HB3 GLU 17 1HB GLU 17 1.063 -6.421 -4.117 114 HG2 GLU 17 2HG GLU 17 2.181 -8.347 -4.932 115 HG3 GLU 17 1HG GLU 17 1.263 -9.399 -3.857 116 H ALA 18 H ALA 18 0.315 -6.505 -0.446 117 HA ALA 18 HA ALA 18 0.564 -3.729 -0.564 118 HB1 ALA 18 1HB ALA 18 -0.339 -3.695 1.698 119 HB2 ALA 18 2HB ALA 18 0.062 -5.399 1.897 120 HB3 ALA 18 3HB ALA 18 -1.168 -4.919 0.729 121 H LYS 19 H LYS 19 2.497 -6.107 1.078 122 HA LYS 19 HA LYS 19 4.197 -4.084 2.292 123 HB2 LYS 19 2HB LYS 19 4.255 -7.091 2.460 124 HB3 LYS 19 1HB LYS 19 5.309 -6.015 3.370 125 HG2 LYS 19 2HG LYS 19 3.367 -5.055 4.502 126 HG3 LYS 19 1HG LYS 19 2.303 -6.109 3.575 127 HD2 LYS 19 2HD LYS 19 4.451 -7.055 5.474 128 HD3 LYS 19 1HD LYS 19 2.738 -6.930 5.871 129 HE2 LYS 19 2HE LYS 19 2.217 -8.557 4.112 130 HE3 LYS 19 1HE LYS 19 3.928 -8.679 3.714 131 HZ1 LYS 19 1HZ LYS 19 2.708 -9.412 6.318 132 HZ2 LYS 19 2HZ LYS 19 4.349 -9.553 5.922 133 HZ3 LYS 19 3HZ LYS 19 3.203 -10.476 5.128 134 H LYS 20 H LYS 20 4.002 -5.501 -0.630 135 HA LYS 20 HA LYS 20 6.890 -5.812 -1.049 136 HB2 LYS 20 2HB LYS 20 5.491 -7.680 -1.761 137 HB3 LYS 20 1HB LYS 20 4.496 -6.570 -2.687 138 HG2 LYS 20 2HG LYS 20 6.311 -6.162 -4.225 139 HG3 LYS 20 1HG LYS 20 7.368 -7.219 -3.282 140 HD2 LYS 20 2HD LYS 20 5.927 -9.117 -3.719 141 HD3 LYS 20 1HD LYS 20 4.774 -8.081 -4.554 142 HE2 LYS 20 2HE LYS 20 6.204 -9.384 -6.078 143 HE3 LYS 20 1HE LYS 20 6.353 -7.643 -6.309 144 HZ1 LYS 20 1HZ LYS 20 8.262 -9.334 -4.769 145 HZ2 LYS 20 2HZ LYS 20 8.439 -7.691 -5.114 146 HZ3 LYS 20 3HZ LYS 20 8.484 -8.811 -6.341 147 H MET 21 H MET 21 4.019 -4.373 -2.520 148 HA MET 21 HA MET 21 5.502 -2.731 -4.323 149 HB2 MET 21 2HB MET 21 3.307 -3.639 -4.945 150 HB3 MET 21 1HB MET 21 2.561 -2.795 -3.599 151 HG2 MET 21 2HG MET 21 2.167 -1.709 -5.752 152 HG3 MET 21 1HG MET 21 3.016 -0.662 -4.620 153 HE1 MET 21 1HE MET 21 3.707 0.934 -6.658 154 HE2 MET 21 2HE MET 21 2.891 -0.114 -7.822 155 HE3 MET 21 3HE MET 21 4.556 0.385 -8.103 156 H LYS 22 H LYS 22 6.568 -1.105 -3.546 157 HA LYS 22 HA LYS 22 5.699 0.228 -1.131 158 HB2 LYS 22 2HB LYS 22 8.048 -0.428 -1.409 159 HB3 LYS 22 1HB LYS 22 8.185 0.650 -2.789 160 HG2 LYS 22 2HG LYS 22 7.710 2.567 -1.336 161 HG3 LYS 22 1HG LYS 22 7.577 1.482 0.044 162 HD2 LYS 22 2HD LYS 22 10.052 1.901 -1.638 163 HD3 LYS 22 1HD LYS 22 9.754 2.576 -0.036 164 HE2 LYS 22 2HE LYS 22 9.600 0.273 0.866 165 HE3 LYS 22 1HE LYS 22 9.987 -0.344 -0.740 166 HZ1 LYS 22 1HZ LYS 22 12.116 0.807 -0.616 167 HZ2 LYS 22 2HZ LYS 22 11.923 -0.300 0.632 168 HZ3 LYS 22 3HZ LYS 22 11.734 1.350 0.938 169 H LYS 23 H LYS 23 4.645 2.034 -1.108 170 HA LYS 23 HA LYS 23 4.384 3.594 -3.573 171 HB2 LYS 23 2HB LYS 23 2.566 3.280 -1.187 172 HB3 LYS 23 1HB LYS 23 2.294 4.428 -2.484 173 HG2 LYS 23 2HG LYS 23 1.946 2.671 -4.064 174 HG3 LYS 23 1HG LYS 23 2.468 1.452 -2.897 175 HD2 LYS 23 2HD LYS 23 0.571 1.870 -1.510 176 HD3 LYS 23 1HD LYS 23 0.099 3.261 -2.472 177 HE2 LYS 23 2HE LYS 23 0.193 0.420 -3.460 178 HE3 LYS 23 1HE LYS 23 -1.263 1.235 -2.897 179 HZ1 LYS 23 1HZ LYS 23 -1.103 1.288 -5.300 180 HZ2 LYS 23 2HZ LYS 23 0.379 2.038 -5.252 181 HZ3 LYS 23 3HZ LYS 23 -0.986 2.855 -4.708 182 H ARG 24 H ARG 24 4.308 5.943 -3.244 183 HA ARG 24 HA ARG 24 5.432 6.880 -0.736 184 HB2 ARG 24 2HB ARG 24 7.325 6.334 -2.279 185 HB3 ARG 24 1HB ARG 24 6.648 7.445 -3.452 186 HG2 ARG 24 2HG ARG 24 7.088 9.318 -1.996 187 HG3 ARG 24 1HG ARG 24 7.637 8.226 -0.719 188 HD2 ARG 24 2HD ARG 24 9.525 9.220 -1.937 189 HD3 ARG 24 1HD ARG 24 9.475 7.467 -2.120 190 HE ARG 24 HE ARG 24 8.346 9.249 -4.147 191 HH11 ARG 24 1HH1 ARG 24 10.658 6.685 -3.324 192 HH12 ARG 24 2HH1 ARG 24 11.073 6.370 -4.952 193 HH21 ARG 24 1HH2 ARG 24 8.937 8.771 -6.364 194 HH22 ARG 24 2HH2 ARG 24 10.098 7.556 -6.681 195 H CYS 25 H CYS 25 4.970 9.127 -0.406 196 HA CYS 25 HA CYS 25 2.879 10.116 -2.194 197 HB2 CYS 25 2HB CYS 25 3.143 10.593 0.783 198 HB3 CYS 25 1HB CYS 25 1.802 11.079 -0.251 Start of MODEL 12 1 H1 CYS 1 1HT CYS 1 -3.562 -5.282 5.719 2 H2 CYS 1 2HT CYS 1 -2.761 -4.409 6.916 3 H3 CYS 1 3HT CYS 1 -2.012 -5.748 6.215 4 HA CYS 1 HA CYS 1 -1.144 -3.675 5.469 5 HB2 CYS 1 2HB CYS 1 -2.527 -5.434 3.471 6 HB3 CYS 1 1HB CYS 1 -1.514 -4.093 2.963 7 H SER 2 H SER 2 -2.066 -1.855 6.231 8 HA SER 2 HA SER 2 -3.861 -0.609 4.337 9 HB2 SER 2 2HB SER 2 -5.156 -1.107 6.328 10 HB3 SER 2 1HB SER 2 -3.945 -0.331 7.368 11 HG SER 2 HG SER 2 -6.049 0.733 6.104 12 H TYR 3 H TYR 3 -3.417 1.536 4.107 13 HA TYR 3 HA TYR 3 -0.935 2.546 5.236 14 HB2 TYR 3 2HB TYR 3 -0.205 1.291 3.279 15 HB3 TYR 3 1HB TYR 3 -1.387 2.093 2.266 16 HD1 TYR 3 1HD TYR 3 -0.750 3.976 1.057 17 HD2 TYR 3 2HD TYR 3 1.567 2.777 4.414 18 HE1 TYR 3 1HE TYR 3 0.864 5.681 0.518 19 HE2 TYR 3 2HE TYR 3 3.223 4.492 3.889 20 HH TYR 3 HH TYR 3 3.974 5.797 1.947 21 H THR 4 H THR 4 -0.673 4.926 4.585 22 HA THR 4 HA THR 4 -3.268 6.080 3.911 23 HB THR 4 HB THR 4 -1.431 7.211 6.030 24 HG1 THR 4 1HG THR 4 -2.240 5.175 6.654 25 HG21 THR 4 1HG2 THR 4 -4.345 7.701 5.363 26 HG22 THR 4 2HG2 THR 4 -3.010 8.785 4.975 27 HG23 THR 4 3HG2 THR 4 -3.440 8.482 6.659 28 H CYS 5 H CYS 5 -3.067 7.302 2.171 29 HA CYS 5 HA CYS 5 -0.582 8.837 1.771 30 HB2 CYS 5 2HB CYS 5 -0.931 7.198 -0.045 31 HB3 CYS 5 1HB CYS 5 -2.548 7.826 -0.322 32 HA DPR 6 HA DPR 6 -2.872 12.653 1.776 33 HB2 DPR 6 1HB DPR 6 -2.338 12.409 4.693 34 HB3 DPR 6 2HB DPR 6 -2.044 13.800 3.633 35 HG2 DPR 6 1HG DPR 6 -0.031 12.320 4.441 36 HG3 DPR 6 2HG DPR 6 -0.113 12.821 2.742 37 HD2 DPR 6 1HD DPR 6 -0.768 10.171 3.978 38 HD3 DPR 6 2HD DPR 6 0.091 10.548 2.467 39 HA PRO 7 HA PRO 7 -6.755 11.894 3.975 40 HB2 PRO 7 2HB PRO 7 -8.424 12.593 2.017 41 HB3 PRO 7 1HB PRO 7 -7.410 13.805 2.808 42 HG2 PRO 7 2HG PRO 7 -7.053 12.479 0.153 43 HG3 PRO 7 1HG PRO 7 -6.768 14.167 0.607 44 HD2 PRO 7 2HD PRO 7 -4.805 12.201 0.409 45 HD3 PRO 7 1HD PRO 7 -4.647 13.727 1.299 46 H GLN 8 H GLN 8 -5.399 10.085 1.523 47 HA GLN 8 HA GLN 8 -7.731 8.416 0.975 48 HB2 GLN 8 2HB GLN 8 -4.935 8.251 -0.134 49 HB3 GLN 8 1HB GLN 8 -6.343 7.381 -0.711 50 HG2 GLN 8 2HG GLN 8 -7.340 9.436 -1.479 51 HG3 GLN 8 1HG GLN 8 -6.004 10.368 -0.800 52 HE21 GLN 8 1HE2 GLN 8 -6.904 10.222 -3.547 53 HE22 GLN 8 2HE2 GLN 8 -5.556 9.667 -4.469 54 H THR 9 H THR 9 -8.040 6.831 2.452 55 HA THR 9 HA THR 9 -5.795 5.566 3.759 56 HB THR 9 HB THR 9 -8.680 4.626 3.714 57 HG1 THR 9 1HG THR 9 -7.486 6.511 5.487 58 HG21 THR 9 1HG2 THR 9 -8.099 3.758 5.948 59 HG22 THR 9 2HG2 THR 9 -6.475 4.422 5.781 60 HG23 THR 9 3HG2 THR 9 -7.007 3.122 4.718 61 H TYR 10 H TYR 10 -4.626 4.227 2.728 62 HA TYR 10 HA TYR 10 -5.613 3.261 0.219 63 HB2 TYR 10 2HB TYR 10 -3.439 4.476 0.383 64 HB3 TYR 10 1HB TYR 10 -2.810 3.126 1.309 65 HD1 TYR 10 1HD TYR 10 -1.851 1.341 0.205 66 HD2 TYR 10 2HD TYR 10 -4.455 3.938 -1.847 67 HE1 TYR 10 1HE TYR 10 -1.321 0.168 -1.894 68 HE2 TYR 10 2HE TYR 10 -3.954 2.803 -3.984 69 HH TYR 10 HH TYR 10 -2.243 1.422 -4.962 70 H THR 11 H THR 11 -6.605 1.462 0.263 71 HA THR 11 HA THR 11 -5.558 -0.764 1.844 72 HB THR 11 HB THR 11 -7.931 -1.689 1.405 73 HG1 THR 11 1HG THR 11 -8.320 0.085 -0.149 74 HG21 THR 11 1HG2 THR 11 -8.867 -0.484 3.339 75 HG22 THR 11 2HG2 THR 11 -7.596 0.730 3.188 76 HG23 THR 11 3HG2 THR 11 -7.181 -0.929 3.614 77 H PHE 12 H PHE 12 -4.610 -2.251 0.791 78 HA PHE 12 HA PHE 12 -4.877 -2.256 -2.117 79 HB2 PHE 12 2HB PHE 12 -2.631 -1.882 -0.894 80 HB3 PHE 12 1HB PHE 12 -2.755 -3.593 -0.483 81 HD1 PHE 12 1HD PHE 12 -2.527 -1.228 -3.245 82 HD2 PHE 12 2HD PHE 12 -2.162 -5.245 -2.016 83 HE1 PHE 12 1HE PHE 12 -1.492 -1.778 -5.423 84 HE2 PHE 12 2HE PHE 12 -1.130 -5.824 -4.198 85 HZ PHE 12 HZ PHE 12 -0.796 -4.088 -5.891 86 HA PRO 13 HA PRO 13 -7.269 -5.996 -2.104 87 HB2 PRO 13 2HB PRO 13 -5.321 -6.814 -4.221 88 HB3 PRO 13 1HB PRO 13 -7.086 -6.922 -4.222 89 HG2 PRO 13 2HG PRO 13 -5.881 -4.978 -5.555 90 HG3 PRO 13 1HG PRO 13 -7.357 -4.655 -4.633 91 HD2 PRO 13 2HD PRO 13 -4.535 -3.922 -3.980 92 HD3 PRO 13 1HD PRO 13 -6.055 -3.078 -3.612 93 H THR 14 H THR 14 -3.878 -6.940 -2.820 94 HA THR 14 HA THR 14 -4.222 -9.116 -0.878 95 HB THR 14 HB THR 14 -1.906 -8.866 -2.747 96 HG1 THR 14 1HG THR 14 -4.602 -9.489 -3.304 97 HG21 THR 14 1HG2 THR 14 -3.401 -11.215 -1.573 98 HG22 THR 14 2HG2 THR 14 -1.803 -10.625 -1.098 99 HG23 THR 14 3HG2 THR 14 -2.043 -11.339 -2.689 100 H CYS 15 H CYS 15 -3.084 -9.038 0.973 101 HA CYS 15 HA CYS 15 -1.630 -6.729 1.663 102 HB2 CYS 15 2HB CYS 15 -2.945 -8.019 3.300 103 HB3 CYS 15 1HB CYS 15 -1.868 -9.386 3.105 104 H GLU 16 H GLU 16 -0.640 -9.979 0.638 105 HA GLU 16 HA GLU 16 2.106 -9.560 1.300 106 HB2 GLU 16 2HB GLU 16 0.756 -11.587 -0.449 107 HB3 GLU 16 1HB GLU 16 2.508 -11.501 -0.328 108 HG2 GLU 16 2HG GLU 16 0.587 -11.967 1.938 109 HG3 GLU 16 1HG GLU 16 1.628 -13.176 1.178 110 H GLU 17 H GLU 17 0.222 -8.868 -1.459 111 HA GLU 17 HA GLU 17 2.393 -8.173 -3.164 112 HB2 GLU 17 2HB GLU 17 -0.526 -7.445 -3.195 113 HB3 GLU 17 1HB GLU 17 0.605 -7.043 -4.485 114 HG2 GLU 17 2HG GLU 17 0.003 -9.840 -3.574 115 HG3 GLU 17 1HG GLU 17 -0.795 -9.055 -4.934 116 H ALA 18 H ALA 18 0.222 -6.470 -0.976 117 HA ALA 18 HA ALA 18 1.043 -3.842 -1.483 118 HB1 ALA 18 1HB ALA 18 0.014 -4.967 1.111 119 HB2 ALA 18 2HB ALA 18 -0.984 -4.463 -0.246 120 HB3 ALA 18 3HB ALA 18 -0.003 -3.270 0.618 121 H LYS 19 H LYS 19 2.357 -6.319 0.524 122 HA LYS 19 HA LYS 19 4.198 -4.681 1.943 123 HB2 LYS 19 2HB LYS 19 3.936 -7.649 1.553 124 HB3 LYS 19 1HB LYS 19 5.190 -6.923 2.548 125 HG2 LYS 19 2HG LYS 19 3.620 -6.057 4.078 126 HG3 LYS 19 1HG LYS 19 2.275 -6.364 2.984 127 HD2 LYS 19 2HD LYS 19 2.394 -7.975 4.862 128 HD3 LYS 19 1HD LYS 19 2.517 -8.747 3.286 129 HE2 LYS 19 2HE LYS 19 4.907 -8.917 3.527 130 HE3 LYS 19 1HE LYS 19 4.850 -8.059 5.064 131 HZ1 LYS 19 1HZ LYS 19 3.600 -9.861 6.001 132 HZ2 LYS 19 2HZ LYS 19 4.989 -10.501 5.309 133 HZ3 LYS 19 3HZ LYS 19 3.494 -10.641 4.514 134 H LYS 20 H LYS 20 4.196 -6.051 -1.195 135 HA LYS 20 HA LYS 20 7.091 -5.751 -1.342 136 HB2 LYS 20 2HB LYS 20 6.136 -7.881 -2.208 137 HB3 LYS 20 1HB LYS 20 5.233 -6.958 -3.405 138 HG2 LYS 20 2HG LYS 20 7.333 -6.139 -4.358 139 HG3 LYS 20 1HG LYS 20 8.224 -7.066 -3.156 140 HD2 LYS 20 2HD LYS 20 7.284 -9.135 -4.067 141 HD3 LYS 20 1HD LYS 20 6.412 -8.193 -5.282 142 HE2 LYS 20 2HE LYS 20 8.461 -9.108 -6.227 143 HE3 LYS 20 1HE LYS 20 8.536 -7.352 -6.154 144 HZ1 LYS 20 1HZ LYS 20 9.828 -9.225 -4.240 145 HZ2 LYS 20 2HZ LYS 20 9.903 -7.555 -4.120 146 HZ3 LYS 20 3HZ LYS 20 10.613 -8.336 -5.421 147 H MET 21 H MET 21 4.090 -4.656 -2.762 148 HA MET 21 HA MET 21 5.241 -2.840 -4.637 149 HB2 MET 21 2HB MET 21 2.926 -3.852 -4.768 150 HB3 MET 21 1HB MET 21 2.459 -2.806 -3.441 151 HG2 MET 21 2HG MET 21 1.715 -1.889 -5.532 152 HG3 MET 21 1HG MET 21 2.948 -0.843 -4.831 153 HE1 MET 21 1HE MET 21 3.218 0.374 -7.181 154 HE2 MET 21 2HE MET 21 1.987 -0.681 -7.871 155 HE3 MET 21 3HE MET 21 3.534 -0.477 -8.694 156 H LYS 22 H LYS 22 6.573 -1.389 -3.782 157 HA LYS 22 HA LYS 22 6.404 -0.328 -1.211 158 HB2 LYS 22 2HB LYS 22 8.020 0.589 -3.591 159 HB3 LYS 22 1HB LYS 22 8.262 1.161 -1.943 160 HG2 LYS 22 2HG LYS 22 8.786 -1.095 -1.209 161 HG3 LYS 22 1HG LYS 22 8.484 -1.706 -2.831 162 HD2 LYS 22 2HD LYS 22 10.355 -0.331 -3.665 163 HD3 LYS 22 1HD LYS 22 10.657 0.220 -2.015 164 HE2 LYS 22 2HE LYS 22 11.090 -2.065 -1.299 165 HE3 LYS 22 1HE LYS 22 10.721 -2.657 -2.916 166 HZ1 LYS 22 1HZ LYS 22 13.092 -2.514 -2.542 167 HZ2 LYS 22 2HZ LYS 22 12.997 -0.871 -2.215 168 HZ3 LYS 22 3HZ LYS 22 12.633 -1.458 -3.753 169 H LYS 23 H LYS 23 6.094 1.845 -0.510 170 HA LYS 23 HA LYS 23 4.283 3.383 -2.238 171 HB2 LYS 23 2HB LYS 23 3.568 2.931 0.642 172 HB3 LYS 23 1HB LYS 23 2.547 3.469 -0.674 173 HG2 LYS 23 2HG LYS 23 2.655 1.208 -1.651 174 HG3 LYS 23 1HG LYS 23 3.617 0.689 -0.274 175 HD2 LYS 23 2HD LYS 23 1.697 1.443 1.180 176 HD3 LYS 23 1HD LYS 23 0.759 1.606 -0.307 177 HE2 LYS 23 2HE LYS 23 2.018 -0.892 0.805 178 HE3 LYS 23 1HE LYS 23 0.303 -0.544 0.604 179 HZ1 LYS 23 1HZ LYS 23 1.036 -1.988 -1.131 180 HZ2 LYS 23 2HZ LYS 23 2.305 -0.967 -1.526 181 HZ3 LYS 23 3HZ LYS 23 0.715 -0.477 -1.824 182 H ARG 24 H ARG 24 5.088 5.393 -2.261 183 HA ARG 24 HA ARG 24 6.437 6.442 0.119 184 HB2 ARG 24 2HB ARG 24 7.536 6.838 -2.098 185 HB3 ARG 24 1HB ARG 24 6.106 7.719 -2.620 186 HG2 ARG 24 2HG ARG 24 6.473 9.399 -0.926 187 HG3 ARG 24 1HG ARG 24 7.856 8.505 -0.307 188 HD2 ARG 24 2HD ARG 24 9.012 8.826 -2.429 189 HD3 ARG 24 1HD ARG 24 7.618 9.714 -3.056 190 HE ARG 24 HE ARG 24 8.286 10.947 -0.714 191 HH11 ARG 24 1HH1 ARG 24 10.039 10.289 -3.727 192 HH12 ARG 24 2HH1 ARG 24 10.936 11.739 -3.671 193 HH21 ARG 24 1HH2 ARG 24 9.536 12.960 -0.675 194 HH22 ARG 24 2HH2 ARG 24 10.664 13.241 -1.920 195 H CYS 25 H CYS 25 3.660 6.668 -1.833 196 HA CYS 25 HA CYS 25 1.897 7.418 0.082 197 HB2 CYS 25 2HB CYS 25 3.078 9.754 -0.340 198 HB3 CYS 25 1HB CYS 25 2.301 9.663 -1.914 Start of MODEL 13 1 H1 CYS 1 1HT CYS 1 -5.112 -4.587 5.531 2 H2 CYS 1 2HT CYS 1 -4.050 -5.900 5.602 3 H3 CYS 1 3HT CYS 1 -4.598 -5.299 4.109 4 HA CYS 1 HA CYS 1 -2.990 -3.799 6.009 5 HB2 CYS 1 2HB CYS 1 -2.180 -5.215 3.462 6 HB3 CYS 1 1HB CYS 1 -1.160 -4.095 4.339 7 H SER 2 H SER 2 -3.976 -1.882 5.884 8 HA SER 2 HA SER 2 -4.054 -0.636 3.242 9 HB2 SER 2 2HB SER 2 -5.840 -0.065 5.616 10 HB3 SER 2 1HB SER 2 -5.917 0.723 4.044 11 HG SER 2 HG SER 2 -6.132 -2.077 4.249 12 H TYR 3 H TYR 3 -3.353 1.468 3.173 13 HA TYR 3 HA TYR 3 -1.782 2.445 5.457 14 HB2 TYR 3 2HB TYR 3 -0.236 1.611 3.821 15 HB3 TYR 3 1HB TYR 3 -1.169 2.277 2.496 16 HD1 TYR 3 1HD TYR 3 -0.480 4.245 1.524 17 HD2 TYR 3 2HD TYR 3 0.838 3.357 5.470 18 HE1 TYR 3 1HE TYR 3 0.948 6.202 1.468 19 HE2 TYR 3 2HE TYR 3 2.280 5.339 5.426 20 HH TYR 3 HH TYR 3 2.038 7.766 3.136 21 H THR 4 H THR 4 -1.657 4.884 5.434 22 HA THR 4 HA THR 4 -3.826 5.990 3.843 23 HB THR 4 HB THR 4 -3.124 6.800 6.678 24 HG1 THR 4 1HG THR 4 -4.390 5.104 7.019 25 HG21 THR 4 1HG2 THR 4 -3.939 8.692 5.313 26 HG22 THR 4 2HG2 THR 4 -5.123 8.229 6.535 27 HG23 THR 4 3HG2 THR 4 -5.355 7.745 4.853 28 H CYS 5 H CYS 5 -3.196 7.401 2.457 29 HA CYS 5 HA CYS 5 -0.627 8.728 2.853 30 HB2 CYS 5 2HB CYS 5 -0.861 7.296 0.811 31 HB3 CYS 5 1HB CYS 5 -2.191 8.327 0.291 32 HA DPR 6 HA DPR 6 -2.575 12.769 2.508 33 HB2 DPR 6 1HB DPR 6 -1.896 12.753 5.408 34 HB3 DPR 6 2HB DPR 6 -1.503 13.977 4.189 35 HG2 DPR 6 1HG DPR 6 0.375 12.353 5.136 36 HG3 DPR 6 2HG DPR 6 0.336 12.778 3.413 37 HD2 DPR 6 1HD DPR 6 -0.548 10.263 4.768 38 HD3 DPR 6 2HD DPR 6 0.312 10.488 3.228 39 HA PRO 7 HA PRO 7 -6.207 11.932 5.084 40 HB2 PRO 7 2HB PRO 7 -8.034 13.067 3.517 41 HB3 PRO 7 1HB PRO 7 -6.869 14.047 4.412 42 HG2 PRO 7 2HG PRO 7 -6.969 13.428 1.510 43 HG3 PRO 7 1HG PRO 7 -6.313 14.850 2.334 44 HD2 PRO 7 2HD PRO 7 -4.875 12.571 1.373 45 HD3 PRO 7 1HD PRO 7 -4.238 13.949 2.289 46 H GLN 8 H GLN 8 -5.258 10.478 2.207 47 HA GLN 8 HA GLN 8 -7.823 9.135 1.812 48 HB2 GLN 8 2HB GLN 8 -5.482 9.424 -0.064 49 HB3 GLN 8 1HB GLN 8 -6.955 8.534 -0.420 50 HG2 GLN 8 2HG GLN 8 -6.745 11.493 0.108 51 HG3 GLN 8 1HG GLN 8 -6.997 10.729 -1.460 52 HE21 GLN 8 1HE2 GLN 8 -8.995 9.809 -1.903 53 HE22 GLN 8 2HE2 GLN 8 -10.409 10.178 -0.980 54 H THR 9 H THR 9 -8.009 7.031 2.117 55 HA THR 9 HA THR 9 -5.683 5.636 3.161 56 HB THR 9 HB THR 9 -8.604 4.820 3.159 57 HG1 THR 9 1HG THR 9 -7.008 5.851 5.281 58 HG21 THR 9 1HG2 THR 9 -6.235 3.754 4.729 59 HG22 THR 9 2HG2 THR 9 -7.018 2.926 3.386 60 HG23 THR 9 3HG2 THR 9 -7.904 3.206 4.886 61 H TYR 10 H TYR 10 -4.510 4.712 1.965 62 HA TYR 10 HA TYR 10 -5.127 3.710 -0.660 63 HB2 TYR 10 2HB TYR 10 -3.049 4.909 -0.148 64 HB3 TYR 10 1HB TYR 10 -2.666 3.715 1.083 65 HD1 TYR 10 1HD TYR 10 -1.807 1.605 0.495 66 HD2 TYR 10 2HD TYR 10 -2.887 4.375 -2.479 67 HE1 TYR 10 1HE TYR 10 -0.566 0.262 -1.150 68 HE2 TYR 10 2HE TYR 10 -1.684 3.075 -4.175 69 HH TYR 10 HH TYR 10 0.398 1.386 -4.022 70 H THR 11 H THR 11 -6.387 1.975 -0.434 71 HA THR 11 HA THR 11 -5.772 -0.083 1.493 72 HB THR 11 HB THR 11 -7.886 -1.090 0.411 73 HG1 THR 11 1HG THR 11 -8.440 -0.038 -1.322 74 HG21 THR 11 1HG2 THR 11 -9.362 0.406 1.687 75 HG22 THR 11 2HG2 THR 11 -8.068 1.600 1.785 76 HG23 THR 11 3HG2 THR 11 -7.897 0.045 2.600 77 H PHE 12 H PHE 12 -5.139 -2.199 0.875 78 HA PHE 12 HA PHE 12 -4.479 -2.470 -1.955 79 HB2 PHE 12 2HB PHE 12 -2.510 -2.041 -0.171 80 HB3 PHE 12 1HB PHE 12 -2.765 -3.754 0.105 81 HD1 PHE 12 1HD PHE 12 -2.172 -5.407 -1.492 82 HD2 PHE 12 2HD PHE 12 -1.697 -1.284 -2.365 83 HE1 PHE 12 1HE PHE 12 -0.805 -5.985 -3.451 84 HE2 PHE 12 2HE PHE 12 -0.315 -1.847 -4.316 85 HZ PHE 12 HZ PHE 12 0.133 -4.205 -4.862 86 HA PRO 13 HA PRO 13 -6.976 -6.137 -1.536 87 HB2 PRO 13 2HB PRO 13 -5.890 -7.520 -3.678 88 HB3 PRO 13 1HB PRO 13 -7.160 -6.297 -3.797 89 HG2 PRO 13 2HG PRO 13 -4.214 -6.009 -4.209 90 HG3 PRO 13 1HG PRO 13 -5.541 -5.320 -5.161 91 HD2 PRO 13 2HD PRO 13 -4.182 -3.857 -3.424 92 HD3 PRO 13 1HD PRO 13 -5.938 -3.650 -3.597 93 H THR 14 H THR 14 -3.612 -7.016 -2.488 94 HA THR 14 HA THR 14 -3.795 -9.219 -0.589 95 HB THR 14 HB THR 14 -1.823 -10.117 -1.964 96 HG1 THR 14 1HG THR 14 -1.742 -9.304 -4.085 97 HG21 THR 14 1HG2 THR 14 -3.313 -11.027 -3.687 98 HG22 THR 14 2HG2 THR 14 -4.507 -9.788 -3.297 99 HG23 THR 14 3HG2 THR 14 -4.099 -11.021 -2.107 100 H CYS 15 H CYS 15 -2.657 -9.042 1.215 101 HA CYS 15 HA CYS 15 -0.946 -6.802 1.579 102 HB2 CYS 15 2HB CYS 15 -2.324 -7.730 3.412 103 HB3 CYS 15 1HB CYS 15 -1.318 -9.176 3.406 104 H GLU 16 H GLU 16 -0.490 -10.031 0.611 105 HA GLU 16 HA GLU 16 2.202 -10.492 1.263 106 HB2 GLU 16 2HB GLU 16 0.636 -11.485 -1.136 107 HB3 GLU 16 1HB GLU 16 2.152 -12.150 -0.568 108 HG2 GLU 16 2HG GLU 16 0.290 -13.571 0.050 109 HG3 GLU 16 1HG GLU 16 1.044 -12.900 1.493 110 H GLU 17 H GLU 17 0.607 -8.972 -1.439 111 HA GLU 17 HA GLU 17 3.133 -8.421 -2.691 112 HB2 GLU 17 2HB GLU 17 1.291 -9.110 -4.132 113 HB3 GLU 17 1HB GLU 17 0.316 -7.762 -3.579 114 HG2 GLU 17 2HG GLU 17 1.795 -6.191 -4.631 115 HG3 GLU 17 1HG GLU 17 2.928 -7.473 -5.041 116 H ALA 18 H ALA 18 0.743 -6.793 -0.748 117 HA ALA 18 HA ALA 18 1.362 -4.119 -1.235 118 HB1 ALA 18 1HB ALA 18 0.600 -5.331 1.416 119 HB2 ALA 18 2HB ALA 18 -0.532 -4.858 0.147 120 HB3 ALA 18 3HB ALA 18 0.443 -3.634 0.964 121 H LYS 19 H LYS 19 2.998 -6.428 0.805 122 HA LYS 19 HA LYS 19 4.781 -4.438 1.833 123 HB2 LYS 19 2HB LYS 19 5.919 -6.333 2.961 124 HB3 LYS 19 1HB LYS 19 4.208 -6.165 3.319 125 HG2 LYS 19 2HG LYS 19 3.741 -7.941 1.670 126 HG3 LYS 19 1HG LYS 19 5.479 -8.149 1.463 127 HD2 LYS 19 2HD LYS 19 4.568 -9.765 2.944 128 HD3 LYS 19 1HD LYS 19 5.696 -8.732 3.823 129 HE2 LYS 19 2HE LYS 19 3.795 -7.486 4.783 130 HE3 LYS 19 1HE LYS 19 2.668 -8.481 3.862 131 HZ1 LYS 19 1HZ LYS 19 4.516 -9.483 5.967 132 HZ2 LYS 19 2HZ LYS 19 3.372 -10.397 5.144 133 HZ3 LYS 19 3HZ LYS 19 2.882 -9.160 6.192 134 H LYS 20 H LYS 20 4.652 -5.953 -1.061 135 HA LYS 20 HA LYS 20 7.560 -5.787 -1.443 136 HB2 LYS 20 2HB LYS 20 6.589 -8.002 -1.996 137 HB3 LYS 20 1HB LYS 20 5.491 -7.234 -3.130 138 HG2 LYS 20 2HG LYS 20 7.338 -8.299 -4.285 139 HG3 LYS 20 1HG LYS 20 7.385 -6.552 -4.514 140 HD2 LYS 20 2HD LYS 20 9.095 -6.407 -2.717 141 HD3 LYS 20 1HD LYS 20 9.074 -8.166 -2.595 142 HE2 LYS 20 2HE LYS 20 9.782 -8.313 -4.952 143 HE3 LYS 20 1HE LYS 20 9.819 -6.558 -5.035 144 HZ1 LYS 20 1HZ LYS 20 12.018 -7.435 -4.674 145 HZ2 LYS 20 2HZ LYS 20 11.552 -8.244 -3.293 146 HZ3 LYS 20 3HZ LYS 20 11.568 -6.572 -3.317 147 H MET 21 H MET 21 4.436 -4.992 -2.897 148 HA MET 21 HA MET 21 5.593 -2.997 -4.599 149 HB2 MET 21 2HB MET 21 3.634 -4.241 -5.407 150 HB3 MET 21 1HB MET 21 2.715 -3.756 -4.002 151 HG2 MET 21 2HG MET 21 1.905 -2.481 -5.828 152 HG3 MET 21 1HG MET 21 2.846 -1.389 -4.835 153 HE1 MET 21 1HE MET 21 5.847 -0.437 -7.130 154 HE2 MET 21 2HE MET 21 5.879 -1.487 -5.728 155 HE3 MET 21 3HE MET 21 4.905 -0.015 -5.705 156 H LYS 22 H LYS 22 6.574 -1.910 -2.992 157 HA LYS 22 HA LYS 22 5.416 -0.907 -0.692 158 HB2 LYS 22 2HB LYS 22 7.446 0.645 -0.685 159 HB3 LYS 22 1HB LYS 22 7.701 -1.091 -0.604 160 HG2 LYS 22 2HG LYS 22 8.166 -1.071 -3.048 161 HG3 LYS 22 1HG LYS 22 8.053 0.689 -3.004 162 HD2 LYS 22 2HD LYS 22 9.894 0.814 -1.478 163 HD3 LYS 22 1HD LYS 22 9.918 -0.944 -1.309 164 HE2 LYS 22 2HE LYS 22 10.450 -1.131 -3.700 165 HE3 LYS 22 1HE LYS 22 10.510 0.627 -3.808 166 HZ1 LYS 22 1HZ LYS 22 12.687 -0.399 -3.576 167 HZ2 LYS 22 2HZ LYS 22 12.265 -1.010 -2.053 168 HZ3 LYS 22 3HZ LYS 22 12.357 0.655 -2.316 169 H LYS 23 H LYS 23 5.380 1.386 -0.068 170 HA LYS 23 HA LYS 23 3.154 2.419 -1.420 171 HB2 LYS 23 2HB LYS 23 3.100 4.150 0.246 172 HB3 LYS 23 1HB LYS 23 3.430 2.600 0.996 173 HG2 LYS 23 2HG LYS 23 5.787 3.194 1.222 174 HG3 LYS 23 1HG LYS 23 5.484 4.728 0.403 175 HD2 LYS 23 2HD LYS 23 3.865 5.308 2.187 176 HD3 LYS 23 1HD LYS 23 4.303 3.827 3.027 177 HE2 LYS 23 2HE LYS 23 6.608 4.629 3.221 178 HE3 LYS 23 1HE LYS 23 6.163 6.107 2.370 179 HZ1 LYS 23 1HZ LYS 23 4.586 6.595 4.204 180 HZ2 LYS 23 2HZ LYS 23 6.172 6.489 4.728 181 HZ3 LYS 23 3HZ LYS 23 5.128 5.220 5.013 182 H ARG 24 H ARG 24 2.820 4.502 -2.120 183 HA ARG 24 HA ARG 24 5.060 6.026 -3.138 184 HB2 ARG 24 2HB ARG 24 4.361 4.686 -5.041 185 HB3 ARG 24 1HB ARG 24 2.677 5.020 -4.717 186 HG2 ARG 24 2HG ARG 24 3.558 6.185 -6.704 187 HG3 ARG 24 1HG ARG 24 2.910 7.277 -5.491 188 HD2 ARG 24 2HD ARG 24 5.847 6.681 -5.557 189 HD3 ARG 24 1HD ARG 24 5.159 7.826 -6.704 190 HE ARG 24 HE ARG 24 4.197 8.682 -4.342 191 HH11 ARG 24 1HH1 ARG 24 7.456 8.053 -5.511 192 HH12 ARG 24 2HH1 ARG 24 8.207 9.195 -4.498 193 HH21 ARG 24 1HH2 ARG 24 5.224 10.310 -2.944 194 HH22 ARG 24 2HH2 ARG 24 6.910 10.504 -3.040 195 H CYS 25 H CYS 25 4.716 7.499 -1.578 196 HA CYS 25 HA CYS 25 2.170 8.910 -1.674 197 HB2 CYS 25 2HB CYS 25 2.096 7.230 0.134 198 HB3 CYS 25 1HB CYS 25 3.519 7.965 0.859 Start of MODEL 14 1 H1 CYS 1 1HT CYS 1 -4.822 -5.765 4.084 2 H2 CYS 1 2HT CYS 1 -5.036 -5.138 5.630 3 H3 CYS 1 3HT CYS 1 -3.907 -6.352 5.388 4 HA CYS 1 HA CYS 1 -2.891 -4.215 5.665 5 HB2 CYS 1 2HB CYS 1 -2.648 -5.473 2.944 6 HB3 CYS 1 1HB CYS 1 -1.680 -4.097 3.414 7 H SER 2 H SER 2 -3.599 -2.227 5.837 8 HA SER 2 HA SER 2 -4.355 -0.867 3.404 9 HB2 SER 2 2HB SER 2 -6.403 -1.266 4.657 10 HB3 SER 2 1HB SER 2 -5.712 -0.530 6.112 11 HG SER 2 HG SER 2 -6.778 0.582 3.803 12 H TYR 3 H TYR 3 -3.736 1.238 3.408 13 HA TYR 3 HA TYR 3 -1.757 2.034 5.401 14 HB2 TYR 3 2HB TYR 3 -0.409 1.100 3.700 15 HB3 TYR 3 1HB TYR 3 -1.379 1.822 2.418 16 HD1 TYR 3 1HD TYR 3 -0.681 3.795 1.438 17 HD2 TYR 3 2HD TYR 3 0.906 2.727 5.238 18 HE1 TYR 3 1HE TYR 3 0.822 5.694 1.323 19 HE2 TYR 3 2HE TYR 3 2.429 4.643 5.139 20 HH TYR 3 HH TYR 3 2.012 7.133 2.999 21 H THR 4 H THR 4 -1.651 4.179 5.752 22 HA THR 4 HA THR 4 -3.725 5.787 4.474 23 HB THR 4 HB THR 4 -2.241 6.379 7.045 24 HG1 THR 4 1HG THR 4 -4.105 4.554 6.455 25 HG21 THR 4 1HG2 THR 4 -4.141 7.886 7.465 26 HG22 THR 4 2HG2 THR 4 -4.852 7.429 5.919 27 HG23 THR 4 3HG2 THR 4 -3.332 8.321 5.959 28 H CYS 5 H CYS 5 -3.175 7.198 3.042 29 HA CYS 5 HA CYS 5 -0.427 8.220 2.995 30 HB2 CYS 5 2HB CYS 5 -1.016 6.713 1.090 31 HB3 CYS 5 1HB CYS 5 -2.343 7.786 0.689 32 HA DPR 6 HA DPR 6 -1.999 12.421 3.091 33 HB2 DPR 6 1HB DPR 6 -2.110 11.768 6.005 34 HB3 DPR 6 2HB DPR 6 -1.455 13.221 5.227 35 HG2 DPR 6 1HG DPR 6 0.192 11.381 6.130 36 HG3 DPR 6 2HG DPR 6 0.473 12.080 4.523 37 HD2 DPR 6 1HD DPR 6 -0.691 9.419 5.258 38 HD3 DPR 6 2HD DPR 6 0.430 9.849 3.949 39 HA PRO 7 HA PRO 7 -6.325 12.047 4.347 40 HB2 PRO 7 2HB PRO 7 -7.422 13.263 2.239 41 HB3 PRO 7 1HB PRO 7 -6.523 14.173 3.455 42 HG2 PRO 7 2HG PRO 7 -5.675 13.307 0.732 43 HG3 PRO 7 1HG PRO 7 -5.313 14.815 1.588 44 HD2 PRO 7 2HD PRO 7 -3.615 12.607 1.384 45 HD3 PRO 7 1HD PRO 7 -3.468 13.917 2.574 46 H GLN 8 H GLN 8 -4.682 10.358 2.014 47 HA GLN 8 HA GLN 8 -7.038 9.156 0.772 48 HB2 GLN 8 2HB GLN 8 -4.109 8.805 0.168 49 HB3 GLN 8 1HB GLN 8 -5.424 8.056 -0.717 50 HG2 GLN 8 2HG GLN 8 -6.181 10.230 -1.455 51 HG3 GLN 8 1HG GLN 8 -4.916 11.005 -0.498 52 HE21 GLN 8 1HE2 GLN 8 -2.780 10.825 -1.155 53 HE22 GLN 8 2HE2 GLN 8 -2.353 10.389 -2.761 54 H THR 9 H THR 9 -7.526 7.056 1.048 55 HA THR 9 HA THR 9 -5.885 5.516 2.934 56 HB THR 9 HB THR 9 -8.788 5.048 2.176 57 HG1 THR 9 1HG THR 9 -8.708 6.986 3.283 58 HG21 THR 9 1HG2 THR 9 -8.798 3.651 4.203 59 HG22 THR 9 2HG2 THR 9 -7.106 4.049 4.483 60 HG23 THR 9 3HG2 THR 9 -7.562 3.097 3.070 61 H TYR 10 H TYR 10 -4.756 4.028 2.138 62 HA TYR 10 HA TYR 10 -5.356 3.153 -0.579 63 HB2 TYR 10 2HB TYR 10 -3.269 4.484 -0.163 64 HB3 TYR 10 1HB TYR 10 -2.736 3.185 0.895 65 HD1 TYR 10 1HD TYR 10 -3.338 4.216 -2.489 66 HD2 TYR 10 2HD TYR 10 -2.024 1.081 -0.016 67 HE1 TYR 10 1HE TYR 10 -2.348 3.102 -4.478 68 HE2 TYR 10 2HE TYR 10 -1.019 -0.083 -1.958 69 HH TYR 10 HH TYR 10 -0.445 1.388 -4.860 70 H THR 11 H THR 11 -6.514 1.356 -0.171 71 HA THR 11 HA THR 11 -5.338 -0.578 1.662 72 HB THR 11 HB THR 11 -8.146 -0.526 0.485 73 HG1 THR 11 1HG THR 11 -8.386 0.968 1.920 74 HG21 THR 11 1HG2 THR 11 -7.383 -2.779 1.152 75 HG22 THR 11 2HG2 THR 11 -8.643 -2.193 2.238 76 HG23 THR 11 3HG2 THR 11 -6.953 -2.161 2.745 77 H PHE 12 H PHE 12 -4.838 -2.658 0.886 78 HA PHE 12 HA PHE 12 -4.690 -2.730 -2.042 79 HB2 PHE 12 2HB PHE 12 -2.547 -2.258 -0.692 80 HB3 PHE 12 1HB PHE 12 -2.670 -3.921 -0.144 81 HD1 PHE 12 1HD PHE 12 -1.975 -5.715 -1.538 82 HD2 PHE 12 2HD PHE 12 -2.213 -1.763 -3.070 83 HE1 PHE 12 1HE PHE 12 -0.765 -6.427 -3.535 84 HE2 PHE 12 2HE PHE 12 -0.993 -2.462 -5.080 85 HZ PHE 12 HZ PHE 12 -0.260 -4.805 -5.312 86 HA PRO 13 HA PRO 13 -7.005 -6.531 -1.640 87 HB2 PRO 13 2HB PRO 13 -5.922 -7.850 -3.838 88 HB3 PRO 13 1HB PRO 13 -7.283 -6.728 -3.896 89 HG2 PRO 13 2HG PRO 13 -4.399 -6.250 -4.485 90 HG3 PRO 13 1HG PRO 13 -5.832 -5.601 -5.304 91 HD2 PRO 13 2HD PRO 13 -4.400 -4.118 -3.610 92 HD3 PRO 13 1HD PRO 13 -6.172 -3.989 -3.674 93 H THR 14 H THR 14 -3.623 -7.178 -2.673 94 HA THR 14 HA THR 14 -3.725 -9.483 -0.967 95 HB THR 14 HB THR 14 -1.529 -10.065 -2.160 96 HG1 THR 14 1HG THR 14 -1.165 -9.036 -4.047 97 HG21 THR 14 1HG2 THR 14 -4.080 -9.802 -3.751 98 HG22 THR 14 2HG2 THR 14 -3.652 -11.140 -2.683 99 HG23 THR 14 3HG2 THR 14 -2.725 -10.853 -4.157 100 H CYS 15 H CYS 15 -3.165 -9.192 0.999 101 HA CYS 15 HA CYS 15 -1.699 -6.997 2.035 102 HB2 CYS 15 2HB CYS 15 -3.463 -8.433 3.211 103 HB3 CYS 15 1HB CYS 15 -2.219 -9.645 3.380 104 H GLU 16 H GLU 16 -0.811 -10.178 1.005 105 HA GLU 16 HA GLU 16 1.754 -10.331 2.181 106 HB2 GLU 16 2HB GLU 16 1.047 -11.593 -0.455 107 HB3 GLU 16 1HB GLU 16 2.152 -12.178 0.772 108 HG2 GLU 16 2HG GLU 16 0.398 -13.621 1.029 109 HG3 GLU 16 1HG GLU 16 -0.016 -12.379 2.208 110 H GLU 17 H GLU 17 0.545 -9.029 -0.834 111 HA GLU 17 HA GLU 17 3.221 -8.441 -1.785 112 HB2 GLU 17 2HB GLU 17 0.546 -8.039 -3.088 113 HB3 GLU 17 1HB GLU 17 2.104 -7.744 -3.854 114 HG2 GLU 17 2HG GLU 17 2.670 -10.098 -3.616 115 HG3 GLU 17 1HG GLU 17 1.130 -10.390 -2.813 116 H ALA 18 H ALA 18 0.694 -6.883 -0.151 117 HA ALA 18 HA ALA 18 0.946 -4.226 -0.913 118 HB1 ALA 18 1HB ALA 18 0.004 -3.644 1.249 119 HB2 ALA 18 2HB ALA 18 0.399 -5.247 1.869 120 HB3 ALA 18 3HB ALA 18 -0.799 -5.070 0.589 121 H LYS 19 H LYS 19 3.028 -6.109 1.120 122 HA LYS 19 HA LYS 19 4.546 -3.834 2.037 123 HB2 LYS 19 2HB LYS 19 6.025 -5.507 3.077 124 HB3 LYS 19 1HB LYS 19 4.339 -5.761 3.498 125 HG2 LYS 19 2HG LYS 19 4.188 -7.559 1.860 126 HG3 LYS 19 1HG LYS 19 5.871 -7.290 1.411 127 HD2 LYS 19 2HD LYS 19 6.565 -7.858 3.682 128 HD3 LYS 19 1HD LYS 19 4.879 -8.118 4.132 129 HE2 LYS 19 2HE LYS 19 4.705 -9.920 2.497 130 HE3 LYS 19 1HE LYS 19 6.366 -9.631 1.990 131 HZ1 LYS 19 1HZ LYS 19 6.243 -11.489 3.506 132 HZ2 LYS 19 2HZ LYS 19 5.505 -10.503 4.677 133 HZ3 LYS 19 3HZ LYS 19 7.092 -10.206 4.211 134 H LYS 20 H LYS 20 4.457 -5.615 -0.792 135 HA LYS 20 HA LYS 20 7.291 -5.178 -1.386 136 HB2 LYS 20 2HB LYS 20 6.233 -7.423 -1.838 137 HB3 LYS 20 1HB LYS 20 5.202 -6.642 -3.022 138 HG2 LYS 20 2HG LYS 20 7.020 -7.756 -4.135 139 HG3 LYS 20 1HG LYS 20 7.219 -6.010 -4.311 140 HD2 LYS 20 2HD LYS 20 8.854 -6.008 -2.493 141 HD3 LYS 20 1HD LYS 20 8.626 -7.741 -2.276 142 HE2 LYS 20 2HE LYS 20 9.719 -6.374 -4.736 143 HE3 LYS 20 1HE LYS 20 10.658 -7.244 -3.534 144 HZ1 LYS 20 1HZ LYS 20 8.617 -8.441 -5.343 145 HZ2 LYS 20 2HZ LYS 20 9.447 -9.276 -4.145 146 HZ3 LYS 20 3HZ LYS 20 10.287 -8.611 -5.441 147 H MET 21 H MET 21 4.033 -4.383 -2.353 148 HA MET 21 HA MET 21 4.441 -2.871 -4.613 149 HB2 MET 21 2HB MET 21 2.231 -3.573 -3.931 150 HB3 MET 21 1HB MET 21 2.353 -2.645 -2.449 151 HG2 MET 21 2HG MET 21 0.908 -1.568 -4.116 152 HG3 MET 21 1HG MET 21 2.291 -0.572 -3.678 153 HE1 MET 21 1HE MET 21 0.797 -2.994 -6.406 154 HE2 MET 21 2HE MET 21 2.388 -3.699 -6.114 155 HE3 MET 21 3HE MET 21 2.038 -2.923 -7.656 156 H LYS 22 H LYS 22 5.599 -1.224 -4.869 157 HA LYS 22 HA LYS 22 6.564 0.419 -2.764 158 HB2 LYS 22 2HB LYS 22 6.662 0.860 -5.755 159 HB3 LYS 22 1HB LYS 22 7.555 1.792 -4.565 160 HG2 LYS 22 2HG LYS 22 8.769 -0.233 -3.895 161 HG3 LYS 22 1HG LYS 22 7.888 -1.153 -5.115 162 HD2 LYS 22 2HD LYS 22 8.820 0.298 -6.860 163 HD3 LYS 22 1HD LYS 22 9.708 1.193 -5.628 164 HE2 LYS 22 2HE LYS 22 10.048 -1.737 -6.278 165 HE3 LYS 22 1HE LYS 22 11.133 -0.441 -6.770 166 HZ1 LYS 22 1HZ LYS 22 11.995 -1.582 -4.867 167 HZ2 LYS 22 2HZ LYS 22 10.603 -1.339 -3.988 168 HZ3 LYS 22 3HZ LYS 22 11.583 -0.022 -4.403 169 H LYS 23 H LYS 23 5.669 2.065 -1.890 170 HA LYS 23 HA LYS 23 3.252 3.146 -3.098 171 HB2 LYS 23 2HB LYS 23 2.670 3.861 -0.765 172 HB3 LYS 23 1HB LYS 23 2.749 2.124 -0.993 173 HG2 LYS 23 2HG LYS 23 5.046 2.177 -0.005 174 HG3 LYS 23 1HG LYS 23 4.781 3.883 0.370 175 HD2 LYS 23 2HD LYS 23 2.833 3.288 1.720 176 HD3 LYS 23 1HD LYS 23 3.068 1.587 1.325 177 HE2 LYS 23 2HE LYS 23 4.965 3.347 2.874 178 HE3 LYS 23 1HE LYS 23 3.932 2.092 3.540 179 HZ1 LYS 23 1HZ LYS 23 6.217 1.680 1.676 180 HZ2 LYS 23 2HZ LYS 23 5.175 0.460 2.190 181 HZ3 LYS 23 3HZ LYS 23 6.142 1.269 3.309 182 H ARG 24 H ARG 24 2.949 5.366 -3.099 183 HA ARG 24 HA ARG 24 5.473 6.835 -2.930 184 HB2 ARG 24 2HB ARG 24 4.866 6.364 -5.238 185 HB3 ARG 24 1HB ARG 24 3.284 7.075 -4.981 186 HG2 ARG 24 2HG ARG 24 4.309 9.250 -4.624 187 HG3 ARG 24 1HG ARG 24 5.909 8.537 -4.870 188 HD2 ARG 24 2HD ARG 24 5.332 7.908 -7.111 189 HD3 ARG 24 1HD ARG 24 3.674 8.456 -6.875 190 HE ARG 24 HE ARG 24 5.737 10.425 -6.493 191 HH11 ARG 24 1HH1 ARG 24 3.447 8.943 -8.738 192 HH12 ARG 24 2HH1 ARG 24 3.298 10.316 -9.736 193 HH21 ARG 24 1HH2 ARG 24 5.562 12.320 -7.900 194 HH22 ARG 24 2HH2 ARG 24 4.553 12.250 -9.271 195 H CYS 25 H CYS 25 5.039 7.633 -0.949 196 HA CYS 25 HA CYS 25 3.179 9.850 -0.857 197 HB2 CYS 25 2HB CYS 25 3.252 7.695 1.271 198 HB3 CYS 25 1HB CYS 25 2.269 9.152 1.298 Start of MODEL 15 1 H1 CYS 1 1HT CYS 1 -2.404 -6.286 6.182 2 H2 CYS 1 2HT CYS 1 -3.854 -5.863 5.393 3 H3 CYS 1 3HT CYS 1 -3.266 -4.895 6.624 4 HA CYS 1 HA CYS 1 -1.426 -4.234 5.376 5 HB2 CYS 1 2HB CYS 1 -2.525 -6.162 3.345 6 HB3 CYS 1 1HB CYS 1 -1.393 -4.883 2.935 7 H SER 2 H SER 2 -2.368 -2.282 5.659 8 HA SER 2 HA SER 2 -4.388 -1.507 3.697 9 HB2 SER 2 2HB SER 2 -5.261 -1.480 5.974 10 HB3 SER 2 1HB SER 2 -3.915 -0.475 6.521 11 HG SER 2 HG SER 2 -6.181 0.179 4.983 12 H TYR 3 H TYR 3 -4.168 0.820 3.107 13 HA TYR 3 HA TYR 3 -1.342 1.587 3.109 14 HB2 TYR 3 2HB TYR 3 -1.939 0.513 0.931 15 HB3 TYR 3 1HB TYR 3 -3.199 1.715 0.699 16 HD1 TYR 3 1HD TYR 3 0.452 1.227 0.974 17 HD2 TYR 3 2HD TYR 3 -2.661 3.877 -0.202 18 HE1 TYR 3 1HE TYR 3 2.104 2.714 -0.036 19 HE2 TYR 3 2HE TYR 3 -1.029 5.360 -1.217 20 HH TYR 3 HH TYR 3 1.493 5.823 -0.714 21 H THR 4 H THR 4 -1.017 3.902 2.875 22 HA THR 4 HA THR 4 -3.435 5.487 3.203 23 HB THR 4 HB THR 4 -0.926 6.055 4.793 24 HG1 THR 4 1HG THR 4 -3.003 4.230 5.250 25 HG21 THR 4 1HG2 THR 4 -2.563 7.878 4.503 26 HG22 THR 4 2HG2 THR 4 -2.494 7.342 6.182 27 HG23 THR 4 3HG2 THR 4 -3.829 6.836 5.149 28 H CYS 5 H CYS 5 -3.440 7.051 1.771 29 HA CYS 5 HA CYS 5 -0.943 7.875 0.466 30 HB2 CYS 5 2HB CYS 5 -2.526 6.730 -1.057 31 HB3 CYS 5 1HB CYS 5 -3.808 7.789 -0.532 32 HA DPR 6 HA DPR 6 -1.718 12.099 1.709 33 HB2 DPR 6 1HB DPR 6 -0.060 11.233 4.016 34 HB3 DPR 6 2HB DPR 6 0.190 12.637 2.957 35 HG2 DPR 6 1HG DPR 6 1.758 10.527 2.761 36 HG3 DPR 6 2HG DPR 6 1.161 11.318 1.291 37 HD2 DPR 6 1HD DPR 6 0.225 8.796 2.604 38 HD3 DPR 6 2HD DPR 6 0.479 9.166 0.885 39 HA PRO 7 HA PRO 7 -4.258 11.614 5.448 40 HB2 PRO 7 2HB PRO 7 -6.250 13.247 4.750 41 HB3 PRO 7 1HB PRO 7 -4.657 13.888 5.169 42 HG2 PRO 7 2HG PRO 7 -5.910 13.540 2.487 43 HG3 PRO 7 1HG PRO 7 -4.837 14.825 3.061 44 HD2 PRO 7 2HD PRO 7 -4.087 12.593 1.522 45 HD3 PRO 7 1HD PRO 7 -2.989 13.681 2.396 46 H GLN 8 H GLN 8 -4.705 10.312 2.447 47 HA GLN 8 HA GLN 8 -7.459 9.447 2.898 48 HB2 GLN 8 2HB GLN 8 -5.698 9.458 0.464 49 HB3 GLN 8 1HB GLN 8 -7.209 8.561 0.521 50 HG2 GLN 8 2HG GLN 8 -7.002 11.510 1.060 51 HG3 GLN 8 1HG GLN 8 -7.360 10.819 -0.525 52 HE21 GLN 8 1HE2 GLN 8 -9.002 12.515 1.265 53 HE22 GLN 8 2HE2 GLN 8 -10.453 11.613 1.499 54 H THR 9 H THR 9 -7.844 7.527 3.723 55 HA THR 9 HA THR 9 -5.749 5.557 3.944 56 HB THR 9 HB THR 9 -8.686 5.249 4.625 57 HG1 THR 9 1HG THR 9 -8.306 6.204 6.533 58 HG21 THR 9 1HG2 THR 9 -7.326 3.201 4.684 59 HG22 THR 9 2HG2 THR 9 -7.817 3.666 6.314 60 HG23 THR 9 3HG2 THR 9 -6.175 3.992 5.758 61 H TYR 10 H TYR 10 -5.579 3.721 2.711 62 HA TYR 10 HA TYR 10 -7.559 3.409 0.594 63 HB2 TYR 10 2HB TYR 10 -5.416 4.680 -0.061 64 HB3 TYR 10 1HB TYR 10 -4.586 3.152 0.164 65 HD1 TYR 10 1HD TYR 10 -7.507 4.580 -1.551 66 HD2 TYR 10 2HD TYR 10 -4.356 1.754 -1.673 67 HE1 TYR 10 1HE TYR 10 -8.154 3.990 -3.842 68 HE2 TYR 10 2HE TYR 10 -4.973 1.140 -3.967 69 HH TYR 10 HH TYR 10 -7.152 3.024 -5.800 70 H THR 11 H THR 11 -7.717 1.206 -0.160 71 HA THR 11 HA THR 11 -6.641 -0.703 1.788 72 HB THR 11 HB THR 11 -9.081 -0.965 0.012 73 HG1 THR 11 1HG THR 11 -9.903 0.329 1.425 74 HG21 THR 11 1HG2 THR 11 -8.165 -2.567 2.414 75 HG22 THR 11 2HG2 THR 11 -8.094 -3.112 0.737 76 HG23 THR 11 3HG2 THR 11 -9.657 -2.834 1.510 77 H PHE 12 H PHE 12 -5.165 -2.046 1.070 78 HA PHE 12 HA PHE 12 -4.691 -2.112 -1.786 79 HB2 PHE 12 2HB PHE 12 -2.912 -1.847 0.171 80 HB3 PHE 12 1HB PHE 12 -3.023 -3.605 0.195 81 HD1 PHE 12 1HD PHE 12 -2.311 -4.922 -1.753 82 HD2 PHE 12 2HD PHE 12 -1.889 -0.709 -1.600 83 HE1 PHE 12 1HE PHE 12 -0.748 -5.026 -3.648 84 HE2 PHE 12 2HE PHE 12 -0.305 -0.792 -3.502 85 HZ PHE 12 HZ PHE 12 0.261 -2.957 -4.524 86 HA PRO 13 HA PRO 13 -7.098 -5.791 -2.179 87 HB2 PRO 13 2HB PRO 13 -5.725 -6.901 -4.338 88 HB3 PRO 13 1HB PRO 13 -7.049 -5.741 -4.447 89 HG2 PRO 13 2HG PRO 13 -4.105 -5.277 -4.578 90 HG3 PRO 13 1HG PRO 13 -5.406 -4.491 -5.491 91 HD2 PRO 13 2HD PRO 13 -4.199 -3.271 -3.445 92 HD3 PRO 13 1HD PRO 13 -5.941 -3.068 -3.733 93 H THR 14 H THR 14 -3.637 -6.527 -2.820 94 HA THR 14 HA THR 14 -3.979 -8.994 -1.339 95 HB THR 14 HB THR 14 -1.756 -9.477 -2.591 96 HG1 THR 14 1HG THR 14 -1.684 -8.244 -4.570 97 HG21 THR 14 1HG2 THR 14 -4.384 -9.212 -4.078 98 HG22 THR 14 2HG2 THR 14 -3.901 -10.592 -3.091 99 HG23 THR 14 3HG2 THR 14 -3.026 -10.220 -4.576 100 H CYS 15 H CYS 15 -2.883 -9.324 0.495 101 HA CYS 15 HA CYS 15 -1.486 -7.159 1.708 102 HB2 CYS 15 2HB CYS 15 -2.969 -8.773 2.939 103 HB3 CYS 15 1HB CYS 15 -1.773 -10.021 2.674 104 H GLU 16 H GLU 16 -0.586 -10.083 0.061 105 HA GLU 16 HA GLU 16 2.111 -10.371 0.690 106 HB2 GLU 16 2HB GLU 16 0.878 -11.960 -0.694 107 HB3 GLU 16 1HB GLU 16 0.689 -10.749 -1.952 108 HG2 GLU 16 2HG GLU 16 3.199 -10.713 -2.124 109 HG3 GLU 16 1HG GLU 16 3.202 -12.131 -1.078 110 H GLU 17 H GLU 17 0.669 -8.630 -2.004 111 HA GLU 17 HA GLU 17 3.077 -7.449 -2.867 112 HB2 GLU 17 2HB GLU 17 0.208 -6.917 -3.532 113 HB3 GLU 17 1HB GLU 17 1.563 -6.134 -4.345 114 HG2 GLU 17 2HG GLU 17 2.335 -8.190 -5.208 115 HG3 GLU 17 1HG GLU 17 1.232 -9.108 -4.183 116 H ALA 18 H ALA 18 0.442 -6.380 -0.802 117 HA ALA 18 HA ALA 18 1.070 -3.670 -0.666 118 HB1 ALA 18 1HB ALA 18 -0.131 -3.654 1.437 119 HB2 ALA 18 2HB ALA 18 0.002 -5.414 1.523 120 HB3 ALA 18 3HB ALA 18 -0.968 -4.663 0.254 121 H LYS 19 H LYS 19 2.483 -6.414 1.011 122 HA LYS 19 HA LYS 19 4.091 -4.762 2.722 123 HB2 LYS 19 2HB LYS 19 4.250 -7.711 2.118 124 HB3 LYS 19 1HB LYS 19 5.236 -6.891 3.321 125 HG2 LYS 19 2HG LYS 19 3.173 -6.246 4.520 126 HG3 LYS 19 1HG LYS 19 2.236 -7.162 3.343 127 HD2 LYS 19 2HD LYS 19 4.369 -8.299 5.150 128 HD3 LYS 19 1HD LYS 19 2.633 -8.416 5.433 129 HE2 LYS 19 2HE LYS 19 2.388 -9.700 3.354 130 HE3 LYS 19 1HE LYS 19 4.120 -9.568 3.065 131 HZ1 LYS 19 1HZ LYS 19 2.876 -10.939 5.394 132 HZ2 LYS 19 2HZ LYS 19 4.530 -10.821 5.077 133 HZ3 LYS 19 3HZ LYS 19 3.543 -11.692 4.042 134 H LYS 20 H LYS 20 4.300 -5.791 -0.470 135 HA LYS 20 HA LYS 20 7.202 -5.597 -0.588 136 HB2 LYS 20 2HB LYS 20 6.134 -7.421 -1.802 137 HB3 LYS 20 1HB LYS 20 5.096 -6.289 -2.644 138 HG2 LYS 20 2HG LYS 20 6.832 -7.070 -4.114 139 HG3 LYS 20 1HG LYS 20 7.058 -5.354 -3.777 140 HD2 LYS 20 2HD LYS 20 8.795 -5.897 -2.150 141 HD3 LYS 20 1HD LYS 20 8.544 -7.618 -2.452 142 HE2 LYS 20 2HE LYS 20 9.452 -5.583 -4.488 143 HE3 LYS 20 1HE LYS 20 10.491 -6.750 -3.674 144 HZ1 LYS 20 1HZ LYS 20 9.898 -7.521 -5.857 145 HZ2 LYS 20 2HZ LYS 20 8.257 -7.405 -5.544 146 HZ3 LYS 20 3HZ LYS 20 9.205 -8.532 -4.715 147 H MET 21 H MET 21 4.300 -3.929 -1.479 148 HA MET 21 HA MET 21 5.523 -2.019 -3.184 149 HB2 MET 21 2HB MET 21 3.205 -2.669 -3.499 150 HB3 MET 21 1HB MET 21 2.795 -2.066 -1.904 151 HG2 MET 21 2HG MET 21 2.088 -0.522 -3.645 152 HG3 MET 21 1HG MET 21 3.308 0.203 -2.602 153 HE1 MET 21 1HE MET 21 3.974 1.805 -6.128 154 HE2 MET 21 2HE MET 21 3.586 2.118 -4.437 155 HE3 MET 21 3HE MET 21 2.407 1.324 -5.480 156 H LYS 22 H LYS 22 6.901 -0.704 -2.405 157 HA LYS 22 HA LYS 22 6.783 0.533 0.164 158 HB2 LYS 22 2HB LYS 22 8.440 1.092 -2.323 159 HB3 LYS 22 1HB LYS 22 8.670 1.915 -0.784 160 HG2 LYS 22 2HG LYS 22 9.261 -0.119 0.318 161 HG3 LYS 22 1HG LYS 22 8.821 -1.063 -1.095 162 HD2 LYS 22 2HD LYS 22 10.997 0.989 -1.290 163 HD3 LYS 22 1HD LYS 22 11.331 -0.569 -0.550 164 HE2 LYS 22 2HE LYS 22 11.969 -0.738 -2.832 165 HE3 LYS 22 1HE LYS 22 10.485 -1.650 -2.649 166 HZ1 LYS 22 1HZ LYS 22 9.279 0.219 -3.658 167 HZ2 LYS 22 2HZ LYS 22 10.477 -0.377 -4.655 168 HZ3 LYS 22 3HZ LYS 22 10.736 1.069 -3.825 169 H LYS 23 H LYS 23 6.237 2.805 0.524 170 HA LYS 23 HA LYS 23 3.911 3.262 -1.002 171 HB2 LYS 23 2HB LYS 23 3.230 4.900 0.582 172 HB3 LYS 23 1HB LYS 23 4.002 3.622 1.477 173 HG2 LYS 23 2HG LYS 23 4.721 5.555 2.547 174 HG3 LYS 23 1HG LYS 23 6.071 5.201 1.466 175 HD2 LYS 23 2HD LYS 23 5.351 6.826 -0.106 176 HD3 LYS 23 1HD LYS 23 3.816 7.039 0.727 177 HE2 LYS 23 2HE LYS 23 5.046 7.959 2.658 178 HE3 LYS 23 1HE LYS 23 6.544 7.823 1.731 179 HZ1 LYS 23 1HZ LYS 23 5.752 9.403 0.165 180 HZ2 LYS 23 2HZ LYS 23 5.375 10.065 1.669 181 HZ3 LYS 23 3HZ LYS 23 4.191 9.299 0.743 182 H ARG 24 H ARG 24 3.448 4.492 -2.551 183 HA ARG 24 HA ARG 24 5.605 6.119 -3.694 184 HB2 ARG 24 2HB ARG 24 4.731 4.314 -5.115 185 HB3 ARG 24 1HB ARG 24 3.112 4.966 -4.971 186 HG2 ARG 24 2HG ARG 24 3.699 6.887 -6.261 187 HG3 ARG 24 1HG ARG 24 5.406 6.440 -6.243 188 HD2 ARG 24 2HD ARG 24 4.326 5.888 -8.376 189 HD3 ARG 24 1HD ARG 24 4.931 4.460 -7.549 190 HE ARG 24 HE ARG 24 2.243 4.803 -6.849 191 HH11 ARG 24 1HH1 ARG 24 4.147 4.040 -9.715 192 HH12 ARG 24 2HH1 ARG 24 2.970 3.053 -10.437 193 HH21 ARG 24 1HH2 ARG 24 0.572 3.465 -7.841 194 HH22 ARG 24 2HH2 ARG 24 0.851 2.745 -9.344 195 H CYS 25 H CYS 25 2.554 6.253 -2.235 196 HA CYS 25 HA CYS 25 2.449 9.126 -2.656 197 HB2 CYS 25 2HB CYS 25 0.443 8.053 -3.629 198 HB3 CYS 25 1HB CYS 25 0.175 7.177 -2.122 Start of MODEL 16 1 H1 CYS 1 1HT CYS 1 -5.195 -6.697 5.029 2 H2 CYS 1 2HT CYS 1 -5.536 -5.852 3.573 3 H3 CYS 1 3HT CYS 1 -6.221 -5.360 5.026 4 HA CYS 1 HA CYS 1 -4.253 -4.678 5.913 5 HB2 CYS 1 2HB CYS 1 -2.973 -5.823 3.417 6 HB3 CYS 1 1HB CYS 1 -2.137 -4.813 4.570 7 H SER 2 H SER 2 -3.710 -2.577 5.714 8 HA SER 2 HA SER 2 -4.793 -1.260 3.348 9 HB2 SER 2 2HB SER 2 -4.900 -0.304 6.212 10 HB3 SER 2 1HB SER 2 -5.565 0.531 4.808 11 HG SER 2 HG SER 2 -7.269 -0.540 5.482 12 H TYR 3 H TYR 3 -3.783 0.547 2.701 13 HA TYR 3 HA TYR 3 -1.068 1.064 3.680 14 HB2 TYR 3 2HB TYR 3 -0.971 0.073 1.458 15 HB3 TYR 3 1HB TYR 3 -2.284 1.089 0.893 16 HD1 TYR 3 1HD TYR 3 1.268 1.194 2.021 17 HD2 TYR 3 2HD TYR 3 -1.829 3.124 -0.157 18 HE1 TYR 3 1HE TYR 3 2.887 2.821 1.175 19 HE2 TYR 3 2HE TYR 3 -0.260 4.743 -1.010 20 HH TYR 3 HH TYR 3 2.001 5.690 -0.157 21 H THR 4 H THR 4 -0.519 3.468 3.386 22 HA THR 4 HA THR 4 -2.976 5.046 3.465 23 HB THR 4 HB THR 4 -0.450 5.634 5.024 24 HG1 THR 4 1HG THR 4 -1.945 3.688 5.464 25 HG21 THR 4 1HG2 THR 4 -3.279 6.695 5.244 26 HG22 THR 4 2HG2 THR 4 -1.912 7.569 4.554 27 HG23 THR 4 3HG2 THR 4 -1.922 7.162 6.269 28 H CYS 5 H CYS 5 -3.048 6.419 1.841 29 HA CYS 5 HA CYS 5 -0.548 7.237 0.554 30 HB2 CYS 5 2HB CYS 5 -2.166 6.119 -0.949 31 HB3 CYS 5 1HB CYS 5 -3.405 7.273 -0.479 32 HA DPR 6 HA DPR 6 -1.143 11.513 1.707 33 HB2 DPR 6 1HB DPR 6 0.272 10.549 4.133 34 HB3 DPR 6 2HB DPR 6 0.644 11.961 3.123 35 HG2 DPR 6 1HG DPR 6 2.145 9.782 2.995 36 HG3 DPR 6 2HG DPR 6 1.703 10.653 1.517 37 HD2 DPR 6 1HD DPR 6 0.619 8.104 2.607 38 HD3 DPR 6 2HD DPR 6 0.929 8.589 0.928 39 HA PRO 7 HA PRO 7 -4.016 11.247 5.204 40 HB2 PRO 7 2HB PRO 7 -5.917 12.831 4.259 41 HB3 PRO 7 1HB PRO 7 -4.327 13.490 4.664 42 HG2 PRO 7 2HG PRO 7 -5.470 12.829 1.980 43 HG3 PRO 7 1HG PRO 7 -4.466 14.206 2.462 44 HD2 PRO 7 2HD PRO 7 -3.548 11.859 1.227 45 HD3 PRO 7 1HD PRO 7 -2.542 13.050 2.075 46 H GLN 8 H GLN 8 -4.277 9.775 2.233 47 HA GLN 8 HA GLN 8 -7.067 8.996 2.495 48 HB2 GLN 8 2HB GLN 8 -5.055 8.582 0.290 49 HB3 GLN 8 1HB GLN 8 -6.680 7.910 0.267 50 HG2 GLN 8 2HG GLN 8 -6.023 10.843 0.427 51 HG3 GLN 8 1HG GLN 8 -6.476 9.983 -1.044 52 HE21 GLN 8 1HE2 GLN 8 -7.802 12.198 0.351 53 HE22 GLN 8 2HE2 GLN 8 -9.394 11.630 0.692 54 H THR 9 H THR 9 -7.640 7.142 3.365 55 HA THR 9 HA THR 9 -5.646 5.120 3.957 56 HB THR 9 HB THR 9 -8.652 5.080 4.432 57 HG1 THR 9 1HG THR 9 -6.717 5.761 6.398 58 HG21 THR 9 1HG2 THR 9 -6.377 3.598 5.779 59 HG22 THR 9 2HG2 THR 9 -7.511 2.902 4.621 60 HG23 THR 9 3HG2 THR 9 -8.086 3.455 6.194 61 H TYR 10 H TYR 10 -5.173 3.558 2.656 62 HA TYR 10 HA TYR 10 -6.912 3.203 0.339 63 HB2 TYR 10 2HB TYR 10 -4.682 4.266 -0.029 64 HB3 TYR 10 1HB TYR 10 -3.925 2.818 0.598 65 HD1 TYR 10 1HD TYR 10 -6.344 3.876 -1.940 66 HD2 TYR 10 2HD TYR 10 -3.239 1.238 -0.891 67 HE1 TYR 10 1HE TYR 10 -6.358 2.974 -4.257 68 HE2 TYR 10 2HE TYR 10 -3.212 0.302 -3.172 69 HH TYR 10 HH TYR 10 -4.622 0.125 -5.095 70 H THR 11 H THR 11 -7.795 1.237 0.183 71 HA THR 11 HA THR 11 -6.820 -0.864 1.919 72 HB THR 11 HB THR 11 -8.861 -2.115 1.048 73 HG1 THR 11 1HG THR 11 -9.583 0.463 0.030 74 HG21 THR 11 1HG2 THR 11 -10.429 -0.831 2.437 75 HG22 THR 11 2HG2 THR 11 -9.312 0.538 2.410 76 HG23 THR 11 3HG2 THR 11 -8.839 -0.971 3.191 77 H PHE 12 H PHE 12 -5.631 -2.514 1.224 78 HA PHE 12 HA PHE 12 -4.999 -2.432 -1.627 79 HB2 PHE 12 2HB PHE 12 -3.253 -2.131 0.370 80 HB3 PHE 12 1HB PHE 12 -3.311 -3.893 0.346 81 HD1 PHE 12 1HD PHE 12 -2.502 -5.136 -1.550 82 HD2 PHE 12 2HD PHE 12 -2.248 -0.912 -1.425 83 HE1 PHE 12 1HE PHE 12 -0.923 -5.179 -3.452 84 HE2 PHE 12 2HE PHE 12 -0.658 -0.934 -3.308 85 HZ PHE 12 HZ PHE 12 0.002 -3.074 -4.323 86 HA PRO 13 HA PRO 13 -7.084 -6.323 -2.226 87 HB2 PRO 13 2HB PRO 13 -5.388 -7.285 -4.237 88 HB3 PRO 13 1HB PRO 13 -6.810 -6.278 -4.493 89 HG2 PRO 13 2HG PRO 13 -3.937 -5.505 -4.363 90 HG3 PRO 13 1HG PRO 13 -5.233 -4.847 -5.375 91 HD2 PRO 13 2HD PRO 13 -4.312 -3.540 -3.237 92 HD3 PRO 13 1HD PRO 13 -6.032 -3.483 -3.673 93 H THR 14 H THR 14 -3.559 -6.853 -2.697 94 HA THR 14 HA THR 14 -3.786 -9.219 -1.033 95 HB THR 14 HB THR 14 -1.493 -9.611 -2.213 96 HG1 THR 14 1HG THR 14 -1.495 -8.540 -4.282 97 HG21 THR 14 1HG2 THR 14 -4.110 -9.715 -3.740 98 HG22 THR 14 2HG2 THR 14 -3.527 -10.948 -2.621 99 HG23 THR 14 3HG2 THR 14 -2.656 -10.636 -4.122 100 H CYS 15 H CYS 15 -2.744 -9.271 0.856 101 HA CYS 15 HA CYS 15 -1.585 -6.915 1.874 102 HB2 CYS 15 2HB CYS 15 -2.811 -8.601 3.238 103 HB3 CYS 15 1HB CYS 15 -1.414 -9.666 3.066 104 H GLU 16 H GLU 16 -0.165 -9.869 0.582 105 HA GLU 16 HA GLU 16 2.486 -9.448 1.390 106 HB2 GLU 16 2HB GLU 16 1.610 -11.544 0.422 107 HB3 GLU 16 1HB GLU 16 1.440 -10.726 -1.124 108 HG2 GLU 16 2HG GLU 16 3.878 -10.362 -1.124 109 HG3 GLU 16 1HG GLU 16 3.987 -11.368 0.324 110 H GLU 17 H GLU 17 0.701 -8.363 -1.447 111 HA GLU 17 HA GLU 17 2.959 -7.019 -2.566 112 HB2 GLU 17 2HB GLU 17 0.043 -7.016 -3.305 113 HB3 GLU 17 1HB GLU 17 1.269 -6.118 -4.202 114 HG2 GLU 17 2HG GLU 17 2.406 -8.173 -4.754 115 HG3 GLU 17 1HG GLU 17 1.286 -9.093 -3.754 116 H ALA 18 H ALA 18 0.391 -6.195 -0.406 117 HA ALA 18 HA ALA 18 0.550 -3.393 -0.531 118 HB1 ALA 18 1HB ALA 18 -1.210 -4.576 0.719 119 HB2 ALA 18 2HB ALA 18 -0.386 -3.391 1.735 120 HB3 ALA 18 3HB ALA 18 -0.011 -5.106 1.897 121 H LYS 19 H LYS 19 2.557 -5.777 0.963 122 HA LYS 19 HA LYS 19 4.161 -3.884 2.432 123 HB2 LYS 19 2HB LYS 19 4.573 -6.818 1.846 124 HB3 LYS 19 1HB LYS 19 5.489 -5.859 3.004 125 HG2 LYS 19 2HG LYS 19 3.559 -5.561 4.392 126 HG3 LYS 19 1HG LYS 19 2.512 -6.281 3.174 127 HD2 LYS 19 2HD LYS 19 2.948 -7.864 4.962 128 HD3 LYS 19 1HD LYS 19 3.679 -8.424 3.459 129 HE2 LYS 19 2HE LYS 19 5.846 -7.560 4.213 130 HE3 LYS 19 1HE LYS 19 5.098 -7.019 5.709 131 HZ1 LYS 19 1HZ LYS 19 5.357 -9.818 4.770 132 HZ2 LYS 19 2HZ LYS 19 4.531 -9.382 6.156 133 HZ3 LYS 19 3HZ LYS 19 6.195 -9.116 6.046 134 H LYS 20 H LYS 20 3.958 -4.954 -0.748 135 HA LYS 20 HA LYS 20 6.779 -4.687 -1.411 136 HB2 LYS 20 2HB LYS 20 5.352 -6.446 -2.450 137 HB3 LYS 20 1HB LYS 20 4.327 -5.195 -3.118 138 HG2 LYS 20 2HG LYS 20 5.745 -6.048 -4.842 139 HG3 LYS 20 1HG LYS 20 6.243 -4.402 -4.453 140 HD2 LYS 20 2HD LYS 20 8.105 -5.208 -3.176 141 HD3 LYS 20 1HD LYS 20 7.561 -6.876 -3.353 142 HE2 LYS 20 2HE LYS 20 9.387 -6.412 -4.889 143 HE3 LYS 20 1HE LYS 20 7.900 -6.726 -5.773 144 HZ1 LYS 20 1HZ LYS 20 7.641 -4.316 -6.071 145 HZ2 LYS 20 2HZ LYS 20 9.086 -4.887 -6.711 146 HZ3 LYS 20 3HZ LYS 20 9.103 -4.050 -5.262 147 H MET 21 H MET 21 3.692 -3.130 -1.765 148 HA MET 21 HA MET 21 4.150 -0.989 -3.423 149 HB2 MET 21 2HB MET 21 1.955 -1.600 -2.580 150 HB3 MET 21 1HB MET 21 2.443 -1.218 -0.941 151 HG2 MET 21 2HG MET 21 1.013 0.516 -1.794 152 HG3 MET 21 1HG MET 21 2.641 1.152 -1.576 153 HE1 MET 21 1HE MET 21 1.819 3.257 -3.044 154 HE2 MET 21 2HE MET 21 0.249 2.492 -3.279 155 HE3 MET 21 3HE MET 21 1.149 3.096 -4.669 156 H LYS 22 H LYS 22 5.856 0.274 -3.261 157 HA LYS 22 HA LYS 22 7.220 0.954 -0.900 158 HB2 LYS 22 2HB LYS 22 7.168 2.423 -3.542 159 HB3 LYS 22 1HB LYS 22 8.263 2.800 -2.229 160 HG2 LYS 22 2HG LYS 22 9.287 0.582 -2.454 161 HG3 LYS 22 1HG LYS 22 8.178 0.212 -3.780 162 HD2 LYS 22 2HD LYS 22 9.067 2.122 -5.045 163 HD3 LYS 22 1HD LYS 22 10.183 2.474 -3.729 164 HE2 LYS 22 2HE LYS 22 11.269 0.305 -4.079 165 HE3 LYS 22 1HE LYS 22 10.137 -0.053 -5.379 166 HZ1 LYS 22 1HZ LYS 22 12.104 2.183 -5.374 167 HZ2 LYS 22 2HZ LYS 22 10.989 1.860 -6.591 168 HZ3 LYS 22 3HZ LYS 22 12.212 0.764 -6.275 169 H LYS 23 H LYS 23 7.131 2.787 0.378 170 HA LYS 23 HA LYS 23 4.573 4.065 0.426 171 HB2 LYS 23 2HB LYS 23 6.980 4.385 2.223 172 HB3 LYS 23 1HB LYS 23 5.471 5.261 2.451 173 HG2 LYS 23 2HG LYS 23 4.277 3.157 2.742 174 HG3 LYS 23 1HG LYS 23 5.775 2.265 2.485 175 HD2 LYS 23 2HD LYS 23 6.730 3.254 4.489 176 HD3 LYS 23 1HD LYS 23 5.278 4.241 4.701 177 HE2 LYS 23 2HE LYS 23 3.933 2.255 5.020 178 HE3 LYS 23 1HE LYS 23 5.325 1.231 4.693 179 HZ1 LYS 23 1HZ LYS 23 6.369 2.081 6.711 180 HZ2 LYS 23 2HZ LYS 23 4.870 1.401 7.054 181 HZ3 LYS 23 3HZ LYS 23 5.042 3.081 7.001 182 H ARG 24 H ARG 24 4.410 5.190 -1.309 183 HA ARG 24 HA ARG 24 5.689 7.818 -1.394 184 HB2 ARG 24 2HB ARG 24 7.030 6.298 -2.932 185 HB3 ARG 24 1HB ARG 24 5.555 6.050 -3.851 186 HG2 ARG 24 2HG ARG 24 5.543 8.657 -3.999 187 HG3 ARG 24 1HG ARG 24 7.264 8.471 -3.655 188 HD2 ARG 24 2HD ARG 24 7.021 8.512 -6.023 189 HD3 ARG 24 1HD ARG 24 7.368 6.843 -5.571 190 HE ARG 24 HE ARG 24 4.648 7.002 -5.583 191 HH11 ARG 24 1HH1 ARG 24 7.125 7.541 -8.043 192 HH12 ARG 24 2HH1 ARG 24 6.066 7.261 -9.353 193 HH21 ARG 24 1HH2 ARG 24 3.243 6.655 -7.314 194 HH22 ARG 24 2HH2 ARG 24 3.800 6.726 -8.940 195 H CYS 25 H CYS 25 3.713 5.564 -3.243 196 HA CYS 25 HA CYS 25 1.653 5.525 -4.015 197 HB2 CYS 25 2HB CYS 25 0.883 6.364 -1.787 198 HB3 CYS 25 1HB CYS 25 1.089 8.010 -2.364 Start of MODEL 17 1 H1 CYS 1 1HT CYS 1 -3.665 -5.577 5.812 2 H2 CYS 1 2HT CYS 1 -2.876 -4.764 7.068 3 H3 CYS 1 3HT CYS 1 -2.135 -6.084 6.333 4 HA CYS 1 HA CYS 1 -1.203 -4.007 5.688 5 HB2 CYS 1 2HB CYS 1 -2.546 -5.710 3.611 6 HB3 CYS 1 1HB CYS 1 -1.448 -4.413 3.171 7 H SER 2 H SER 2 -2.074 -2.140 6.379 8 HA SER 2 HA SER 2 -4.092 -0.933 4.642 9 HB2 SER 2 2HB SER 2 -3.413 -0.270 7.518 10 HB3 SER 2 1HB SER 2 -4.652 0.508 6.539 11 HG SER 2 HG SER 2 -4.726 -2.271 6.866 12 H TYR 3 H TYR 3 -3.610 1.237 4.031 13 HA TYR 3 HA TYR 3 -0.997 2.259 4.712 14 HB2 TYR 3 2HB TYR 3 -0.676 0.881 2.678 15 HB3 TYR 3 1HB TYR 3 -1.944 1.772 1.863 16 HD1 TYR 3 1HD TYR 3 1.387 2.142 3.433 17 HD2 TYR 3 2HD TYR 3 -1.394 3.736 0.642 18 HE1 TYR 3 1HE TYR 3 3.080 3.708 2.649 19 HE2 TYR 3 2HE TYR 3 0.306 5.320 -0.140 20 HH TYR 3 HH TYR 3 3.543 4.952 0.656 21 H THR 4 H THR 4 -0.876 4.585 4.037 22 HA THR 4 HA THR 4 -3.489 5.771 3.512 23 HB THR 4 HB THR 4 -1.536 6.775 5.616 24 HG1 THR 4 1HG THR 4 -3.958 6.004 6.569 25 HG21 THR 4 1HG2 THR 4 -4.372 7.608 4.949 26 HG22 THR 4 2HG2 THR 4 -2.917 8.532 4.580 27 HG23 THR 4 3HG2 THR 4 -3.389 8.264 6.258 28 H CYS 5 H CYS 5 -3.285 7.311 1.943 29 HA CYS 5 HA CYS 5 -0.629 8.389 1.436 30 HB2 CYS 5 2HB CYS 5 -1.389 6.757 -0.332 31 HB3 CYS 5 1HB CYS 5 -2.767 7.804 -0.637 32 HA DPR 6 HA DPR 6 -2.226 12.526 1.505 33 HB2 DPR 6 1HB DPR 6 -1.767 12.186 4.420 34 HB3 DPR 6 2HB DPR 6 -1.223 13.506 3.367 35 HG2 DPR 6 1HG DPR 6 0.511 11.701 4.160 36 HG3 DPR 6 2HG DPR 6 0.485 12.156 2.443 37 HD2 DPR 6 1HD DPR 6 -0.692 9.740 3.782 38 HD3 DPR 6 2HD DPR 6 0.280 9.860 2.299 39 HA PRO 7 HA PRO 7 -6.180 12.610 3.646 40 HB2 PRO 7 2HB PRO 7 -7.676 13.492 1.630 41 HB3 PRO 7 1HB PRO 7 -6.466 14.537 2.383 42 HG2 PRO 7 2HG PRO 7 -6.315 13.017 -0.191 43 HG3 PRO 7 1HG PRO 7 -5.758 14.660 0.167 44 HD2 PRO 7 2HD PRO 7 -4.131 12.416 0.123 45 HD3 PRO 7 1HD PRO 7 -3.759 13.920 0.989 46 H GLN 8 H GLN 8 -5.147 10.347 1.486 47 HA GLN 8 HA GLN 8 -7.788 9.072 1.232 48 HB2 GLN 8 2HB GLN 8 -5.272 8.586 -0.345 49 HB3 GLN 8 1HB GLN 8 -6.788 7.732 -0.544 50 HG2 GLN 8 2HG GLN 8 -7.852 9.772 -1.303 51 HG3 GLN 8 1HG GLN 8 -6.350 10.660 -1.042 52 HE21 GLN 8 1HE2 GLN 8 -6.427 7.393 -2.293 53 HE22 GLN 8 2HE2 GLN 8 -5.875 7.784 -3.872 54 H THR 9 H THR 9 -8.050 7.193 2.319 55 HA THR 9 HA THR 9 -5.679 5.980 3.443 56 HB THR 9 HB THR 9 -7.842 6.181 4.829 57 HG1 THR 9 1HG THR 9 -6.375 4.755 5.535 58 HG21 THR 9 1HG2 THR 9 -9.583 4.492 4.423 59 HG22 THR 9 2HG2 THR 9 -8.697 3.972 2.980 60 HG23 THR 9 3HG2 THR 9 -9.413 5.584 3.036 61 H TYR 10 H TYR 10 -5.198 3.743 2.926 62 HA TYR 10 HA TYR 10 -6.149 3.061 0.252 63 HB2 TYR 10 2HB TYR 10 -3.997 4.344 0.304 64 HB3 TYR 10 1HB TYR 10 -3.301 3.019 1.210 65 HD1 TYR 10 1HD TYR 10 -4.674 4.068 -2.007 66 HD2 TYR 10 2HD TYR 10 -2.588 1.013 0.075 67 HE1 TYR 10 1HE TYR 10 -4.040 3.061 -4.143 68 HE2 TYR 10 2HE TYR 10 -1.944 -0.005 -2.038 69 HH TYR 10 HH TYR 10 -2.921 0.010 -4.467 70 H THR 11 H THR 11 -6.587 0.950 0.060 71 HA THR 11 HA THR 11 -5.453 -0.940 1.980 72 HB THR 11 HB THR 11 -8.321 -0.937 0.974 73 HG1 THR 11 1HG THR 11 -7.122 0.456 2.905 74 HG21 THR 11 1HG2 THR 11 -6.956 -2.553 3.152 75 HG22 THR 11 2HG2 THR 11 -7.425 -3.169 1.568 76 HG23 THR 11 3HG2 THR 11 -8.662 -2.654 2.715 77 H PHE 12 H PHE 12 -4.722 -2.780 1.035 78 HA PHE 12 HA PHE 12 -4.919 -2.777 -1.889 79 HB2 PHE 12 2HB PHE 12 -2.698 -2.284 -0.705 80 HB3 PHE 12 1HB PHE 12 -2.733 -3.975 -0.223 81 HD1 PHE 12 1HD PHE 12 -2.413 -1.662 -2.985 82 HD2 PHE 12 2HD PHE 12 -2.269 -5.713 -1.797 83 HE1 PHE 12 1HE PHE 12 -1.314 -2.236 -5.124 84 HE2 PHE 12 2HE PHE 12 -1.193 -6.313 -3.918 85 HZ PHE 12 HZ PHE 12 -0.703 -4.568 -5.579 86 HA PRO 13 HA PRO 13 -7.167 -6.610 -1.654 87 HB2 PRO 13 2HB PRO 13 -5.984 -7.830 -3.891 88 HB3 PRO 13 1HB PRO 13 -7.428 -6.820 -3.899 89 HG2 PRO 13 2HG PRO 13 -4.603 -6.097 -4.519 90 HG3 PRO 13 1HG PRO 13 -6.104 -5.500 -5.251 91 HD2 PRO 13 2HD PRO 13 -4.720 -4.014 -3.535 92 HD3 PRO 13 1HD PRO 13 -6.496 -4.002 -3.511 93 H THR 14 H THR 14 -3.787 -7.266 -2.686 94 HA THR 14 HA THR 14 -3.835 -9.613 -0.993 95 HB THR 14 HB THR 14 -1.713 -10.135 -2.364 96 HG1 THR 14 1HG THR 14 -1.606 -8.991 -4.348 97 HG21 THR 14 1HG2 THR 14 -4.390 -9.892 -3.749 98 HG22 THR 14 2HG2 THR 14 -3.824 -11.274 -2.804 99 HG23 THR 14 3HG2 THR 14 -3.042 -10.863 -4.327 100 H CYS 15 H CYS 15 -3.018 -9.315 0.982 101 HA CYS 15 HA CYS 15 -1.549 -7.080 1.810 102 HB2 CYS 15 2HB CYS 15 -2.954 -8.532 3.289 103 HB3 CYS 15 1HB CYS 15 -1.742 -9.790 3.162 104 H GLU 16 H GLU 16 -0.467 -10.216 0.653 105 HA GLU 16 HA GLU 16 2.251 -10.061 1.372 106 HB2 GLU 16 2HB GLU 16 1.258 -12.134 0.577 107 HB3 GLU 16 1HB GLU 16 0.921 -11.408 -0.987 108 HG2 GLU 16 2HG GLU 16 3.339 -11.181 -1.375 109 HG3 GLU 16 1HG GLU 16 3.641 -11.974 0.168 110 H GLU 17 H GLU 17 0.478 -8.852 -1.408 111 HA GLU 17 HA GLU 17 2.908 -7.882 -2.609 112 HB2 GLU 17 2HB GLU 17 0.073 -7.803 -3.558 113 HB3 GLU 17 1HB GLU 17 1.446 -7.186 -4.476 114 HG2 GLU 17 2HG GLU 17 2.403 -9.439 -4.488 115 HG3 GLU 17 1HG GLU 17 0.992 -10.026 -3.602 116 H ALA 18 H ALA 18 0.467 -6.720 -0.589 117 HA ALA 18 HA ALA 18 0.513 -3.961 -1.211 118 HB1 ALA 18 1HB ALA 18 -0.391 -3.620 1.011 119 HB2 ALA 18 2HB ALA 18 0.145 -5.227 1.497 120 HB3 ALA 18 3HB ALA 18 -1.130 -5.059 0.294 121 H LYS 19 H LYS 19 2.578 -6.030 0.570 122 HA LYS 19 HA LYS 19 4.273 -3.887 1.512 123 HB2 LYS 19 2HB LYS 19 4.457 -6.879 1.839 124 HB3 LYS 19 1HB LYS 19 5.440 -5.668 2.661 125 HG2 LYS 19 2HG LYS 19 3.517 -4.808 3.820 126 HG3 LYS 19 1HG LYS 19 2.450 -5.885 2.922 127 HD2 LYS 19 2HD LYS 19 2.883 -6.727 5.168 128 HD3 LYS 19 1HD LYS 19 3.531 -7.813 3.937 129 HE2 LYS 19 2HE LYS 19 5.754 -6.855 4.277 130 HE3 LYS 19 1HE LYS 19 5.089 -5.766 5.495 131 HZ1 LYS 19 1HZ LYS 19 5.179 -8.728 5.632 132 HZ2 LYS 19 2HZ LYS 19 4.506 -7.714 6.814 133 HZ3 LYS 19 3HZ LYS 19 6.154 -7.649 6.490 134 H LYS 20 H LYS 20 3.862 -5.545 -1.285 135 HA LYS 20 HA LYS 20 6.713 -5.781 -1.924 136 HB2 LYS 20 2HB LYS 20 5.168 -7.707 -2.427 137 HB3 LYS 20 1HB LYS 20 4.309 -6.654 -3.539 138 HG2 LYS 20 2HG LYS 20 6.323 -6.442 -4.901 139 HG3 LYS 20 1HG LYS 20 7.182 -7.497 -3.778 140 HD2 LYS 20 2HD LYS 20 5.569 -9.298 -4.258 141 HD3 LYS 20 1HD LYS 20 4.761 -8.243 -5.415 142 HE2 LYS 20 2HE LYS 20 6.256 -9.776 -6.568 143 HE3 LYS 20 1HE LYS 20 6.819 -8.118 -6.735 144 HZ1 LYS 20 1HZ LYS 20 7.918 -10.117 -4.815 145 HZ2 LYS 20 2HZ LYS 20 8.470 -8.536 -5.009 146 HZ3 LYS 20 3HZ LYS 20 8.629 -9.642 -6.260 147 H MET 21 H MET 21 3.670 -4.445 -3.165 148 HA MET 21 HA MET 21 5.037 -2.612 -4.913 149 HB2 MET 21 2HB MET 21 2.854 -3.603 -5.578 150 HB3 MET 21 1HB MET 21 2.098 -2.861 -4.179 151 HG2 MET 21 2HG MET 21 1.577 -1.603 -6.172 152 HG3 MET 21 1HG MET 21 2.599 -0.638 -5.108 153 HE1 MET 21 1HE MET 21 2.070 0.055 -8.191 154 HE2 MET 21 2HE MET 21 3.696 0.512 -8.703 155 HE3 MET 21 3HE MET 21 3.086 1.034 -7.132 156 H LYS 22 H LYS 22 6.247 -1.540 -3.437 157 HA LYS 22 HA LYS 22 4.968 -0.252 -1.209 158 HB2 LYS 22 2HB LYS 22 7.855 -0.456 -2.025 159 HB3 LYS 22 1HB LYS 22 7.297 0.492 -0.652 160 HG2 LYS 22 2HG LYS 22 6.428 -1.481 0.427 161 HG3 LYS 22 1HG LYS 22 6.821 -2.464 -0.980 162 HD2 LYS 22 2HD LYS 22 8.467 -2.764 0.806 163 HD3 LYS 22 1HD LYS 22 9.197 -2.041 -0.624 164 HE2 LYS 22 2HE LYS 22 10.026 -0.967 1.382 165 HE3 LYS 22 1HE LYS 22 9.067 0.170 0.446 166 HZ1 LYS 22 1HZ LYS 22 8.125 -1.302 2.860 167 HZ2 LYS 22 2HZ LYS 22 7.227 -0.168 2.009 168 HZ3 LYS 22 3HZ LYS 22 8.616 0.300 2.818 169 H LYS 23 H LYS 23 4.192 1.606 -1.267 170 HA LYS 23 HA LYS 23 5.272 3.540 -3.133 171 HB2 LYS 23 2HB LYS 23 2.931 4.609 -2.990 172 HB3 LYS 23 1HB LYS 23 3.147 3.168 -3.986 173 HG2 LYS 23 2HG LYS 23 2.168 1.842 -2.133 174 HG3 LYS 23 1HG LYS 23 1.901 3.344 -1.244 175 HD2 LYS 23 2HD LYS 23 -0.133 2.623 -2.410 176 HD3 LYS 23 1HD LYS 23 0.449 4.164 -3.044 177 HE2 LYS 23 2HE LYS 23 1.496 2.969 -4.937 178 HE3 LYS 23 1HE LYS 23 0.888 1.443 -4.301 179 HZ1 LYS 23 1HZ LYS 23 -1.355 2.188 -4.724 180 HZ2 LYS 23 2HZ LYS 23 -0.441 2.362 -6.117 181 HZ3 LYS 23 3HZ LYS 23 -0.810 3.716 -5.196 182 H ARG 24 H ARG 24 5.012 5.790 -2.399 183 HA ARG 24 HA ARG 24 5.215 5.966 0.498 184 HB2 ARG 24 2HB ARG 24 7.489 5.701 -0.496 185 HB3 ARG 24 1HB ARG 24 7.205 7.163 -1.422 186 HG2 ARG 24 2HG ARG 24 6.975 8.442 0.635 187 HG3 ARG 24 1HG ARG 24 7.265 6.980 1.577 188 HD2 ARG 24 2HD ARG 24 9.176 8.233 -0.378 189 HD3 ARG 24 1HD ARG 24 9.286 8.329 1.378 190 HE ARG 24 HE ARG 24 9.227 5.687 0.901 191 HH11 ARG 24 1HH1 ARG 24 11.237 8.314 -0.363 192 HH12 ARG 24 2HH1 ARG 24 12.619 7.355 -0.613 193 HH21 ARG 24 1HH2 ARG 24 11.144 4.336 0.578 194 HH22 ARG 24 2HH2 ARG 24 12.556 5.029 -0.045 195 H CYS 25 H CYS 25 3.876 7.456 1.114 196 HA CYS 25 HA CYS 25 3.468 9.840 -0.523 197 HB2 CYS 25 2HB CYS 25 1.429 8.309 1.099 198 HB3 CYS 25 1HB CYS 25 1.130 9.853 0.308 Start of MODEL 18 1 H1 CYS 1 1HT CYS 1 -5.597 -6.087 4.903 2 H2 CYS 1 2HT CYS 1 -5.694 -5.361 3.391 3 H3 CYS 1 3HT CYS 1 -6.413 -4.624 4.701 4 HA CYS 1 HA CYS 1 -4.320 -4.228 5.708 5 HB2 CYS 1 2HB CYS 1 -3.183 -5.591 3.250 6 HB3 CYS 1 1HB CYS 1 -2.239 -4.762 4.468 7 H SER 2 H SER 2 -4.052 -2.080 5.603 8 HA SER 2 HA SER 2 -4.102 -0.821 2.977 9 HB2 SER 2 2HB SER 2 -5.673 0.094 5.392 10 HB3 SER 2 1HB SER 2 -5.566 0.939 3.851 11 HG SER 2 HG SER 2 -6.853 -1.456 4.505 12 H TYR 3 H TYR 3 -3.122 1.123 2.867 13 HA TYR 3 HA TYR 3 -1.231 1.907 4.975 14 HB2 TYR 3 2HB TYR 3 -0.002 1.193 3.031 15 HB3 TYR 3 1HB TYR 3 -1.149 1.945 1.944 16 HD1 TYR 3 1HD TYR 3 1.391 2.876 4.556 17 HD2 TYR 3 2HD TYR 3 -0.566 3.920 0.924 18 HE1 TYR 3 1HE TYR 3 2.862 4.825 4.321 19 HE2 TYR 3 2HE TYR 3 0.882 5.856 0.676 20 HH TYR 3 HH TYR 3 2.256 7.311 2.066 21 H THR 4 H THR 4 -0.913 4.439 4.850 22 HA THR 4 HA THR 4 -3.400 5.672 3.953 23 HB THR 4 HB THR 4 -1.849 6.509 6.419 24 HG1 THR 4 1HG THR 4 -2.897 4.436 6.630 25 HG21 THR 4 1HG2 THR 4 -3.868 7.842 6.877 26 HG22 THR 4 2HG2 THR 4 -4.597 7.250 5.387 27 HG23 THR 4 3HG2 THR 4 -3.168 8.280 5.319 28 H CYS 5 H CYS 5 -3.023 7.104 2.411 29 HA CYS 5 HA CYS 5 -0.365 8.334 2.212 30 HB2 CYS 5 2HB CYS 5 -1.231 6.900 0.293 31 HB3 CYS 5 1HB CYS 5 -2.519 8.078 0.094 32 HA DPR 6 HA DPR 6 -2.254 12.394 2.585 33 HB2 DPR 6 1HB DPR 6 -1.063 12.134 5.294 34 HB3 DPR 6 2HB DPR 6 -0.876 13.460 4.134 35 HG2 DPR 6 1HG DPR 6 1.118 11.762 4.568 36 HG3 DPR 6 2HG DPR 6 0.745 12.306 2.921 37 HD2 DPR 6 1HD DPR 6 0.082 9.708 4.250 38 HD3 DPR 6 2HD DPR 6 0.655 10.030 2.597 39 HA PRO 7 HA PRO 7 -5.386 11.491 5.723 40 HB2 PRO 7 2HB PRO 7 -7.421 12.758 4.572 41 HB3 PRO 7 1HB PRO 7 -6.086 13.660 5.299 42 HG2 PRO 7 2HG PRO 7 -6.692 13.171 2.427 43 HG3 PRO 7 1HG PRO 7 -5.930 14.572 3.193 44 HD2 PRO 7 2HD PRO 7 -4.617 12.421 1.892 45 HD3 PRO 7 1HD PRO 7 -3.861 13.705 2.855 46 H GLN 8 H GLN 8 -5.003 10.246 2.629 47 HA GLN 8 HA GLN 8 -7.635 8.949 2.507 48 HB2 GLN 8 2HB GLN 8 -5.477 9.309 0.434 49 HB3 GLN 8 1HB GLN 8 -6.989 8.456 0.169 50 HG2 GLN 8 2HG GLN 8 -8.251 10.463 0.472 51 HG3 GLN 8 1HG GLN 8 -6.811 11.345 0.980 52 HE21 GLN 8 1HE2 GLN 8 -8.676 11.824 -1.219 53 HE22 GLN 8 2HE2 GLN 8 -7.700 11.860 -2.643 54 H THR 9 H THR 9 -7.777 6.814 2.952 55 HA THR 9 HA THR 9 -5.298 5.410 3.365 56 HB THR 9 HB THR 9 -7.147 5.168 5.050 57 HG1 THR 9 1HG THR 9 -5.486 3.491 4.532 58 HG21 THR 9 1HG2 THR 9 -9.068 5.141 3.523 59 HG22 THR 9 2HG2 THR 9 -9.051 3.690 4.529 60 HG23 THR 9 3HG2 THR 9 -8.515 3.606 2.850 61 H TYR 10 H TYR 10 -4.546 3.821 2.355 62 HA TYR 10 HA TYR 10 -5.420 3.380 -0.406 63 HB2 TYR 10 2HB TYR 10 -3.284 4.516 -0.069 64 HB3 TYR 10 1HB TYR 10 -2.766 3.236 1.011 65 HD1 TYR 10 1HD TYR 10 -3.607 4.029 -2.463 66 HD2 TYR 10 2HD TYR 10 -1.743 1.310 0.170 67 HE1 TYR 10 1HE TYR 10 -2.587 2.908 -4.377 68 HE2 TYR 10 2HE TYR 10 -0.690 0.158 -1.714 69 HH TYR 10 HH TYR 10 -0.562 1.462 -4.801 70 H THR 11 H THR 11 -6.664 1.589 -0.204 71 HA THR 11 HA THR 11 -5.795 -0.608 1.468 72 HB THR 11 HB THR 11 -8.292 -0.232 -0.211 73 HG1 THR 11 1HG THR 11 -7.631 0.016 2.525 74 HG21 THR 11 1HG2 THR 11 -7.636 -2.377 1.822 75 HG22 THR 11 2HG2 THR 11 -7.736 -2.630 0.079 76 HG23 THR 11 3HG2 THR 11 -9.181 -2.186 0.994 77 H PHE 12 H PHE 12 -5.116 -2.578 0.696 78 HA PHE 12 HA PHE 12 -4.470 -2.606 -2.160 79 HB2 PHE 12 2HB PHE 12 -2.654 -2.369 -0.215 80 HB3 PHE 12 1HB PHE 12 -2.925 -4.095 -0.107 81 HD1 PHE 12 1HD PHE 12 -2.012 -5.574 -1.601 82 HD2 PHE 12 2HD PHE 12 -1.919 -1.434 -2.406 83 HE1 PHE 12 1HE PHE 12 -0.507 -5.984 -3.510 84 HE2 PHE 12 2HE PHE 12 -0.407 -1.813 -4.304 85 HZ PHE 12 HZ PHE 12 0.306 -4.102 -4.855 86 HA PRO 13 HA PRO 13 -6.927 -6.375 -2.152 87 HB2 PRO 13 2HB PRO 13 -5.733 -7.614 -4.324 88 HB3 PRO 13 1HB PRO 13 -7.011 -6.406 -4.443 89 HG2 PRO 13 2HG PRO 13 -4.063 -6.089 -4.778 90 HG3 PRO 13 1HG PRO 13 -5.380 -5.304 -5.662 91 HD2 PRO 13 2HD PRO 13 -3.969 -4.042 -3.741 92 HD3 PRO 13 1HD PRO 13 -5.688 -3.703 -4.029 93 H THR 14 H THR 14 -3.524 -7.085 -3.053 94 HA THR 14 HA THR 14 -3.572 -9.521 -1.569 95 HB THR 14 HB THR 14 -1.150 -9.352 -2.692 96 HG1 THR 14 1HG THR 14 -1.208 -7.898 -4.451 97 HG21 THR 14 1HG2 THR 14 -2.130 -10.476 -4.660 98 HG22 THR 14 2HG2 THR 14 -3.730 -9.897 -4.199 99 HG23 THR 14 3HG2 THR 14 -2.886 -11.062 -3.179 100 H CYS 15 H CYS 15 -3.246 -9.174 0.590 101 HA CYS 15 HA CYS 15 -1.905 -7.002 1.704 102 HB2 CYS 15 2HB CYS 15 -3.511 -8.320 2.993 103 HB3 CYS 15 1HB CYS 15 -2.413 -9.694 2.965 104 H GLU 16 H GLU 16 -0.660 -10.179 0.825 105 HA GLU 16 HA GLU 16 1.855 -9.896 2.089 106 HB2 GLU 16 2HB GLU 16 1.074 -12.055 1.332 107 HB3 GLU 16 1HB GLU 16 1.031 -11.502 -0.332 108 HG2 GLU 16 2HG GLU 16 3.499 -11.162 -0.199 109 HG3 GLU 16 1HG GLU 16 3.460 -11.925 1.390 110 H GLU 17 H GLU 17 0.682 -9.075 -1.109 111 HA GLU 17 HA GLU 17 3.181 -8.178 -2.097 112 HB2 GLU 17 2HB GLU 17 1.491 -9.002 -3.617 113 HB3 GLU 17 1HB GLU 17 0.353 -7.785 -3.078 114 HG2 GLU 17 2HG GLU 17 1.726 -6.047 -4.087 115 HG3 GLU 17 1HG GLU 17 2.915 -7.258 -4.562 116 H ALA 18 H ALA 18 0.613 -6.747 -0.296 117 HA ALA 18 HA ALA 18 0.936 -4.040 -0.779 118 HB1 ALA 18 1HB ALA 18 0.231 -5.282 1.872 119 HB2 ALA 18 2HB ALA 18 -0.896 -4.985 0.549 120 HB3 ALA 18 3HB ALA 18 -0.115 -3.628 1.364 121 H LYS 19 H LYS 19 2.905 -6.099 1.281 122 HA LYS 19 HA LYS 19 4.324 -3.754 2.236 123 HB2 LYS 19 2HB LYS 19 5.684 -5.311 3.603 124 HB3 LYS 19 1HB LYS 19 3.964 -5.422 3.918 125 HG2 LYS 19 2HG LYS 19 3.854 -7.463 2.570 126 HG3 LYS 19 1HG LYS 19 5.587 -7.327 2.257 127 HD2 LYS 19 2HD LYS 19 6.086 -7.576 4.592 128 HD3 LYS 19 1HD LYS 19 4.375 -7.556 5.010 129 HE2 LYS 19 2HE LYS 19 4.054 -9.636 3.756 130 HE3 LYS 19 1HE LYS 19 5.766 -9.640 3.334 131 HZ1 LYS 19 1HZ LYS 19 5.242 -11.093 5.213 132 HZ2 LYS 19 2HZ LYS 19 4.711 -9.799 6.115 133 HZ3 LYS 19 3HZ LYS 19 6.326 -9.893 5.652 134 H LYS 20 H LYS 20 4.512 -5.717 -0.415 135 HA LYS 20 HA LYS 20 7.394 -5.345 -0.743 136 HB2 LYS 20 2HB LYS 20 6.438 -7.549 -1.372 137 HB3 LYS 20 1HB LYS 20 5.383 -6.752 -2.529 138 HG2 LYS 20 2HG LYS 20 7.326 -6.003 -3.799 139 HG3 LYS 20 1HG LYS 20 8.387 -6.779 -2.631 140 HD2 LYS 20 2HD LYS 20 7.453 -8.956 -3.209 141 HD3 LYS 20 1HD LYS 20 6.347 -8.186 -4.351 142 HE2 LYS 20 2HE LYS 20 8.256 -9.114 -5.539 143 HE3 LYS 20 1HE LYS 20 8.269 -7.360 -5.638 144 HZ1 LYS 20 1HZ LYS 20 9.967 -7.299 -3.909 145 HZ2 LYS 20 2HZ LYS 20 10.487 -8.285 -5.167 146 HZ3 LYS 20 3HZ LYS 20 9.921 -8.965 -3.753 147 H MET 21 H MET 21 4.297 -4.329 -1.914 148 HA MET 21 HA MET 21 5.065 -2.742 -4.074 149 HB2 MET 21 2HB MET 21 2.767 -3.449 -3.746 150 HB3 MET 21 1HB MET 21 2.692 -2.592 -2.215 151 HG2 MET 21 2HG MET 21 1.524 -1.367 -3.959 152 HG3 MET 21 1HG MET 21 2.918 -0.465 -3.378 153 HE1 MET 21 1HE MET 21 1.263 0.077 -6.113 154 HE2 MET 21 2HE MET 21 2.594 0.483 -7.195 155 HE3 MET 21 3HE MET 21 2.583 1.098 -5.541 156 H LYS 22 H LYS 22 6.089 -1.000 -4.058 157 HA LYS 22 HA LYS 22 6.893 0.289 -1.652 158 HB2 LYS 22 2HB LYS 22 7.191 1.184 -4.510 159 HB3 LYS 22 1HB LYS 22 7.957 1.963 -3.140 160 HG2 LYS 22 2HG LYS 22 8.466 -0.807 -4.191 161 HG3 LYS 22 1HG LYS 22 9.550 0.584 -4.234 162 HD2 LYS 22 2HD LYS 22 9.499 0.566 -1.718 163 HD3 LYS 22 1HD LYS 22 8.632 -0.964 -1.823 164 HE2 LYS 22 2HE LYS 22 10.973 -1.399 -1.500 165 HE3 LYS 22 1HE LYS 22 10.492 -1.912 -3.115 166 HZ1 LYS 22 1HZ LYS 22 11.434 0.121 -4.014 167 HZ2 LYS 22 2HZ LYS 22 12.597 -0.711 -3.112 168 HZ3 LYS 22 3HZ LYS 22 11.854 0.642 -2.468 169 H LYS 23 H LYS 23 5.795 1.656 -0.536 170 HA LYS 23 HA LYS 23 3.358 2.775 -1.319 171 HB2 LYS 23 2HB LYS 23 3.579 4.209 0.692 172 HB3 LYS 23 1HB LYS 23 3.934 2.530 1.047 173 HG2 LYS 23 2HG LYS 23 6.332 3.035 1.014 174 HG3 LYS 23 1HG LYS 23 5.971 4.724 0.656 175 HD2 LYS 23 2HD LYS 23 4.706 4.862 2.771 176 HD3 LYS 23 1HD LYS 23 5.155 3.198 3.126 177 HE2 LYS 23 2HE LYS 23 7.517 3.828 3.139 178 HE3 LYS 23 1HE LYS 23 7.081 5.490 2.750 179 HZ1 LYS 23 1HZ LYS 23 7.477 5.276 5.103 180 HZ2 LYS 23 2HZ LYS 23 6.395 4.017 5.231 181 HZ3 LYS 23 3HZ LYS 23 5.832 5.570 4.865 182 H ARG 24 H ARG 24 2.867 4.637 -2.350 183 HA ARG 24 HA ARG 24 5.090 6.333 -3.119 184 HB2 ARG 24 2HB ARG 24 4.788 4.638 -4.876 185 HB3 ARG 24 1HB ARG 24 3.101 5.094 -5.030 186 HG2 ARG 24 2HG ARG 24 4.485 6.014 -6.830 187 HG3 ARG 24 1HG ARG 24 3.742 7.280 -5.852 188 HD2 ARG 24 2HD ARG 24 6.086 7.764 -6.401 189 HD3 ARG 24 1HD ARG 24 5.815 7.631 -4.663 190 HE ARG 24 HE ARG 24 6.757 5.254 -6.046 191 HH11 ARG 24 1HH1 ARG 24 7.605 8.069 -4.052 192 HH12 ARG 24 2HH1 ARG 24 9.085 7.419 -3.544 193 HH21 ARG 24 1HH2 ARG 24 8.804 4.405 -5.380 194 HH22 ARG 24 2HH2 ARG 24 9.811 5.320 -4.351 195 H CYS 25 H CYS 25 4.527 8.202 -2.318 196 HA CYS 25 HA CYS 25 1.895 9.250 -2.948 197 HB2 CYS 25 2HB CYS 25 3.411 9.582 -0.317 198 HB3 CYS 25 1HB CYS 25 1.995 10.518 -0.786 Start of MODEL 19 1 H1 CYS 1 1HT CYS 1 -4.766 -5.050 5.685 2 H2 CYS 1 2HT CYS 1 -3.689 -6.267 5.256 3 H3 CYS 1 3HT CYS 1 -4.655 -5.553 4.078 4 HA CYS 1 HA CYS 1 -2.554 -4.214 5.627 5 HB2 CYS 1 2HB CYS 1 -2.610 -5.232 2.800 6 HB3 CYS 1 1HB CYS 1 -1.399 -4.128 3.406 7 H SER 2 H SER 2 -3.451 -2.278 6.048 8 HA SER 2 HA SER 2 -4.570 -0.814 3.783 9 HB2 SER 2 2HB SER 2 -4.714 -0.123 6.707 10 HB3 SER 2 1HB SER 2 -5.579 0.661 5.398 11 HG SER 2 HG SER 2 -7.077 -0.704 5.890 12 H TYR 3 H TYR 3 -3.669 1.036 3.189 13 HA TYR 3 HA TYR 3 -1.044 1.702 4.307 14 HB2 TYR 3 2HB TYR 3 -0.839 0.706 2.103 15 HB3 TYR 3 1HB TYR 3 -2.081 1.765 1.457 16 HD1 TYR 3 1HD TYR 3 1.307 1.756 2.931 17 HD2 TYR 3 2HD TYR 3 -1.483 3.815 0.487 18 HE1 TYR 3 1HE TYR 3 3.031 3.342 2.322 19 HE2 TYR 3 2HE TYR 3 0.214 5.428 -0.133 20 HH TYR 3 HH TYR 3 2.433 6.284 0.871 21 H THR 4 H THR 4 -0.497 3.992 4.197 22 HA THR 4 HA THR 4 -2.862 5.701 4.249 23 HB THR 4 HB THR 4 -0.164 6.222 5.502 24 HG1 THR 4 1HG THR 4 -2.587 5.312 6.706 25 HG21 THR 4 1HG2 THR 4 -1.542 8.223 5.073 26 HG22 THR 4 2HG2 THR 4 -1.403 7.900 6.801 27 HG23 THR 4 3HG2 THR 4 -2.886 7.479 5.943 28 H CYS 5 H CYS 5 -3.097 6.670 2.426 29 HA CYS 5 HA CYS 5 -0.822 7.675 0.837 30 HB2 CYS 5 2HB CYS 5 -2.163 6.170 -0.443 31 HB3 CYS 5 1HB CYS 5 -3.654 6.856 0.163 32 HA DPR 6 HA DPR 6 -2.200 11.920 1.403 33 HB2 DPR 6 1HB DPR 6 -0.313 11.671 3.708 34 HB3 DPR 6 2HB DPR 6 -0.405 12.966 2.499 35 HG2 DPR 6 1HG DPR 6 1.528 11.190 2.337 36 HG3 DPR 6 2HG DPR 6 0.634 11.624 0.865 37 HD2 DPR 6 1HD DPR 6 0.357 9.189 2.598 38 HD3 DPR 6 2HD DPR 6 0.389 9.324 0.826 39 HA PRO 7 HA PRO 7 -4.545 11.660 5.291 40 HB2 PRO 7 2HB PRO 7 -6.745 12.913 4.459 41 HB3 PRO 7 1HB PRO 7 -5.249 13.807 4.745 42 HG2 PRO 7 2HG PRO 7 -6.486 12.960 2.166 43 HG3 PRO 7 1HG PRO 7 -5.592 14.440 2.546 44 HD2 PRO 7 2HD PRO 7 -4.562 12.160 1.272 45 HD3 PRO 7 1HD PRO 7 -3.606 13.480 1.979 46 H GLN 8 H GLN 8 -4.876 9.965 2.460 47 HA GLN 8 HA GLN 8 -7.547 8.880 3.010 48 HB2 GLN 8 2HB GLN 8 -5.755 8.570 0.607 49 HB3 GLN 8 1HB GLN 8 -7.377 7.920 0.772 50 HG2 GLN 8 2HG GLN 8 -8.316 10.125 0.795 51 HG3 GLN 8 1HG GLN 8 -6.709 10.851 0.834 52 HE21 GLN 8 1HE2 GLN 8 -9.056 9.199 -1.135 53 HE22 GLN 8 2HE2 GLN 8 -8.286 9.517 -2.641 54 H THR 9 H THR 9 -7.826 6.799 3.570 55 HA THR 9 HA THR 9 -5.479 5.163 3.994 56 HB THR 9 HB THR 9 -8.392 4.580 4.639 57 HG1 THR 9 1HG THR 9 -6.282 5.584 6.263 58 HG21 THR 9 1HG2 THR 9 -6.940 2.586 4.531 59 HG22 THR 9 2HG2 THR 9 -7.436 2.915 6.193 60 HG23 THR 9 3HG2 THR 9 -5.815 3.348 5.655 61 H TYR 10 H TYR 10 -4.819 3.935 2.564 62 HA TYR 10 HA TYR 10 -6.424 3.379 0.185 63 HB2 TYR 10 2HB TYR 10 -4.241 4.690 0.176 64 HB3 TYR 10 1HB TYR 10 -3.462 3.191 0.638 65 HD1 TYR 10 1HD TYR 10 -2.970 1.529 -1.002 66 HD2 TYR 10 2HD TYR 10 -5.314 4.909 -1.977 67 HE1 TYR 10 1HE TYR 10 -2.687 1.008 -3.402 68 HE2 TYR 10 2HE TYR 10 -5.065 4.424 -4.376 69 HH TYR 10 HH TYR 10 -3.539 3.275 -5.822 70 H THR 11 H THR 11 -7.317 1.358 0.434 71 HA THR 11 HA THR 11 -5.846 -0.663 1.906 72 HB THR 11 HB THR 11 -8.499 -0.960 0.479 73 HG1 THR 11 1HG THR 11 -8.124 -0.151 3.212 74 HG21 THR 11 1HG2 THR 11 -8.881 -2.693 2.187 75 HG22 THR 11 2HG2 THR 11 -7.306 -2.342 2.896 76 HG23 THR 11 3HG2 THR 11 -7.410 -3.027 1.274 77 H PHE 12 H PHE 12 -4.530 -1.953 0.925 78 HA PHE 12 HA PHE 12 -4.310 -1.733 -1.927 79 HB2 PHE 12 2HB PHE 12 -2.403 -1.669 -0.192 80 HB3 PHE 12 1HB PHE 12 -2.619 -3.415 -0.112 81 HD1 PHE 12 1HD PHE 12 -1.944 -4.825 -1.951 82 HD2 PHE 12 2HD PHE 12 -1.576 -0.617 -2.136 83 HE1 PHE 12 1HE PHE 12 -0.505 -5.063 -3.922 84 HE2 PHE 12 2HE PHE 12 -0.113 -0.825 -4.121 85 HZ PHE 12 HZ PHE 12 0.421 -3.062 -5.013 86 HA PRO 13 HA PRO 13 -6.806 -5.288 -2.883 87 HB2 PRO 13 2HB PRO 13 -5.160 -6.227 -4.974 88 HB3 PRO 13 1HB PRO 13 -6.529 -5.119 -5.121 89 HG2 PRO 13 2HG PRO 13 -3.615 -4.521 -4.945 90 HG3 PRO 13 1HG PRO 13 -4.875 -3.706 -5.887 91 HD2 PRO 13 2HD PRO 13 -3.910 -2.615 -3.683 92 HD3 PRO 13 1HD PRO 13 -5.650 -2.516 -4.036 93 H THR 14 H THR 14 -3.334 -6.107 -3.296 94 HA THR 14 HA THR 14 -3.842 -8.603 -1.945 95 HB THR 14 HB THR 14 -1.417 -8.979 -2.859 96 HG1 THR 14 1HG THR 14 -1.141 -7.726 -4.815 97 HG21 THR 14 1HG2 THR 14 -2.338 -9.754 -4.995 98 HG22 THR 14 2HG2 THR 14 -3.779 -8.776 -4.735 99 HG23 THR 14 3HG2 THR 14 -3.443 -10.147 -3.676 100 H CYS 15 H CYS 15 -3.394 -8.668 0.135 101 HA CYS 15 HA CYS 15 -2.021 -6.650 1.531 102 HB2 CYS 15 2HB CYS 15 -3.806 -8.171 2.442 103 HB3 CYS 15 1HB CYS 15 -2.633 -9.468 2.451 104 H GLU 16 H GLU 16 -0.973 -9.758 0.206 105 HA GLU 16 HA GLU 16 1.582 -9.896 1.363 106 HB2 GLU 16 2HB GLU 16 0.660 -10.779 -1.360 107 HB3 GLU 16 1HB GLU 16 2.268 -11.083 -0.745 108 HG2 GLU 16 2HG GLU 16 1.247 -12.358 1.110 109 HG3 GLU 16 1HG GLU 16 -0.325 -12.144 0.328 110 H GLU 17 H GLU 17 0.469 -8.309 -1.575 111 HA GLU 17 HA GLU 17 3.108 -7.453 -2.174 112 HB2 GLU 17 2HB GLU 17 0.500 -6.788 -3.482 113 HB3 GLU 17 1HB GLU 17 2.077 -6.275 -4.084 114 HG2 GLU 17 2HG GLU 17 2.730 -8.636 -4.256 115 HG3 GLU 17 1HG GLU 17 1.106 -9.100 -3.750 116 H ALA 18 H ALA 18 0.460 -6.118 -0.448 117 HA ALA 18 HA ALA 18 1.151 -3.401 -0.538 118 HB1 ALA 18 1HB ALA 18 0.007 -4.920 1.795 119 HB2 ALA 18 2HB ALA 18 -0.914 -4.294 0.437 120 HB3 ALA 18 3HB ALA 18 -0.090 -3.175 1.531 121 H LYS 19 H LYS 19 2.500 -6.049 1.196 122 HA LYS 19 HA LYS 19 4.187 -4.421 2.848 123 HB2 LYS 19 2HB LYS 19 3.994 -7.399 2.400 124 HB3 LYS 19 1HB LYS 19 5.133 -6.663 3.528 125 HG2 LYS 19 2HG LYS 19 3.329 -5.710 4.815 126 HG3 LYS 19 1HG LYS 19 2.149 -6.275 3.643 127 HD2 LYS 19 2HD LYS 19 3.926 -8.117 5.237 128 HD3 LYS 19 1HD LYS 19 2.324 -7.615 5.772 129 HE2 LYS 19 2HE LYS 19 1.398 -8.553 3.660 130 HE3 LYS 19 1HE LYS 19 2.997 -9.179 3.276 131 HZ1 LYS 19 1HZ LYS 19 1.421 -9.850 5.687 132 HZ2 LYS 19 2HZ LYS 19 2.915 -10.531 5.275 133 HZ3 LYS 19 3HZ LYS 19 1.550 -10.827 4.335 134 H LYS 20 H LYS 20 4.293 -5.703 -0.274 135 HA LYS 20 HA LYS 20 7.191 -5.676 -0.608 136 HB2 LYS 20 2HB LYS 20 5.975 -7.396 -1.768 137 HB3 LYS 20 1HB LYS 20 4.816 -6.233 -2.385 138 HG2 LYS 20 2HG LYS 20 6.639 -5.242 -3.746 139 HG3 LYS 20 1HG LYS 20 7.678 -6.579 -3.235 140 HD2 LYS 20 2HD LYS 20 6.173 -8.181 -4.220 141 HD3 LYS 20 1HD LYS 20 5.015 -6.911 -4.607 142 HE2 LYS 20 2HE LYS 20 6.271 -7.563 -6.590 143 HE3 LYS 20 1HE LYS 20 6.625 -5.901 -6.142 144 HZ1 LYS 20 1HZ LYS 20 8.353 -8.227 -5.473 145 HZ2 LYS 20 2HZ LYS 20 8.702 -6.578 -5.215 146 HZ3 LYS 20 3HZ LYS 20 8.601 -7.174 -6.764 147 H MET 21 H MET 21 4.339 -3.919 -1.354 148 HA MET 21 HA MET 21 4.689 -2.133 -3.238 149 HB2 MET 21 2HB MET 21 2.690 -2.382 -1.920 150 HB3 MET 21 1HB MET 21 3.482 -1.658 -0.534 151 HG2 MET 21 2HG MET 21 3.733 0.434 -1.902 152 HG3 MET 21 1HG MET 21 2.708 -0.336 -3.113 153 HE1 MET 21 1HE MET 21 0.991 1.649 -3.029 154 HE2 MET 21 2HE MET 21 2.012 2.466 -1.846 155 HE3 MET 21 3HE MET 21 0.287 2.278 -1.539 156 H LYS 22 H LYS 22 6.229 -0.837 -3.695 157 HA LYS 22 HA LYS 22 7.801 0.560 -1.738 158 HB2 LYS 22 2HB LYS 22 8.601 1.917 -3.731 159 HB3 LYS 22 1HB LYS 22 8.875 0.191 -3.876 160 HG2 LYS 22 2HG LYS 22 6.891 0.028 -5.323 161 HG3 LYS 22 1HG LYS 22 6.683 1.773 -5.207 162 HD2 LYS 22 2HD LYS 22 8.858 2.115 -6.261 163 HD3 LYS 22 1HD LYS 22 9.118 0.369 -6.322 164 HE2 LYS 22 2HE LYS 22 7.183 0.125 -7.781 165 HE3 LYS 22 1HE LYS 22 6.893 1.862 -7.703 166 HZ1 LYS 22 1HZ LYS 22 8.008 1.278 -9.728 167 HZ2 LYS 22 2HZ LYS 22 9.260 0.516 -8.906 168 HZ3 LYS 22 3HZ LYS 22 9.060 2.186 -8.776 169 H LYS 23 H LYS 23 7.239 2.314 -0.650 170 HA LYS 23 HA LYS 23 4.510 3.031 -0.959 171 HB2 LYS 23 2HB LYS 23 4.647 4.212 1.091 172 HB3 LYS 23 1HB LYS 23 5.480 2.681 1.273 173 HG2 LYS 23 2HG LYS 23 7.630 3.899 1.000 174 HG3 LYS 23 1HG LYS 23 6.719 5.408 0.966 175 HD2 LYS 23 2HD LYS 23 6.838 3.423 3.250 176 HD3 LYS 23 1HD LYS 23 7.594 5.010 3.187 177 HE2 LYS 23 2HE LYS 23 4.607 4.491 3.162 178 HE3 LYS 23 1HE LYS 23 5.543 4.990 4.557 179 HZ1 LYS 23 1HZ LYS 23 4.423 6.844 3.583 180 HZ2 LYS 23 2HZ LYS 23 5.120 6.613 2.089 181 HZ3 LYS 23 3HZ LYS 23 6.066 7.068 3.412 182 H ARG 24 H ARG 24 3.607 4.943 -1.123 183 HA ARG 24 HA ARG 24 4.509 7.438 -1.515 184 HB2 ARG 24 2HB ARG 24 5.689 6.579 -3.569 185 HB3 ARG 24 1HB ARG 24 4.141 6.035 -4.196 186 HG2 ARG 24 2HG ARG 24 3.354 8.322 -4.329 187 HG3 ARG 24 1HG ARG 24 4.846 8.903 -3.586 188 HD2 ARG 24 2HD ARG 24 4.615 7.475 -6.231 189 HD3 ARG 24 1HD ARG 24 4.911 9.199 -5.997 190 HE ARG 24 HE ARG 24 6.883 8.057 -4.599 191 HH11 ARG 24 1HH1 ARG 24 5.838 7.776 -7.959 192 HH12 ARG 24 2HH1 ARG 24 7.320 7.213 -8.536 193 HH21 ARG 24 1HH2 ARG 24 8.955 7.317 -5.374 194 HH22 ARG 24 2HH2 ARG 24 9.176 6.965 -7.016 195 H CYS 25 H CYS 25 2.481 5.422 -3.578 196 HA CYS 25 HA CYS 25 0.191 5.145 -2.269 197 HB2 CYS 25 2HB CYS 25 -0.061 7.599 -2.073 198 HB3 CYS 25 1HB CYS 25 0.048 7.790 -3.805 Start of MODEL 20 1 H1 CYS 1 1HT CYS 1 -4.282 -5.896 6.213 2 H2 CYS 1 2HT CYS 1 -5.127 -5.264 4.896 3 H3 CYS 1 3HT CYS 1 -5.095 -4.426 6.359 4 HA CYS 1 HA CYS 1 -2.829 -3.992 6.177 5 HB2 CYS 1 2HB CYS 1 -2.904 -5.485 3.527 6 HB3 CYS 1 1HB CYS 1 -1.521 -4.713 4.256 7 H SER 2 H SER 2 -3.496 -1.986 6.181 8 HA SER 2 HA SER 2 -4.201 -0.805 3.620 9 HB2 SER 2 2HB SER 2 -5.069 0.043 6.400 10 HB3 SER 2 1HB SER 2 -5.486 0.865 4.895 11 HG SER 2 HG SER 2 -7.173 -0.399 5.146 12 H TYR 3 H TYR 3 -3.324 1.190 3.250 13 HA TYR 3 HA TYR 3 -1.068 2.015 4.906 14 HB2 TYR 3 2HB TYR 3 -0.192 0.883 2.936 15 HB3 TYR 3 1HB TYR 3 -1.313 1.744 1.894 16 HD1 TYR 3 1HD TYR 3 1.659 2.180 4.066 17 HD2 TYR 3 2HD TYR 3 -0.732 3.784 0.945 18 HE1 TYR 3 1HE TYR 3 3.332 3.932 3.687 19 HE2 TYR 3 2HE TYR 3 0.880 5.505 0.542 20 HH TYR 3 HH TYR 3 2.701 6.663 2.110 21 H THR 4 H THR 4 -0.679 4.436 4.604 22 HA THR 4 HA THR 4 -3.203 5.726 3.901 23 HB THR 4 HB THR 4 -1.144 6.704 5.885 24 HG1 THR 4 1HG THR 4 -2.128 4.802 6.617 25 HG21 THR 4 1HG2 THR 4 -2.965 8.202 6.612 26 HG22 THR 4 2HG2 THR 4 -4.013 7.533 5.360 27 HG23 THR 4 3HG2 THR 4 -2.581 8.459 4.910 28 H CYS 5 H CYS 5 -3.066 6.791 2.069 29 HA CYS 5 HA CYS 5 -0.508 7.960 1.249 30 HB2 CYS 5 2HB CYS 5 -1.265 6.211 -0.290 31 HB3 CYS 5 1HB CYS 5 -2.856 6.924 -0.379 32 HA DPR 6 HA DPR 6 -2.275 12.063 1.088 33 HB2 DPR 6 1HB DPR 6 -1.254 12.085 3.880 34 HB3 DPR 6 2HB DPR 6 -0.961 13.267 2.591 35 HG2 DPR 6 1HG DPR 6 0.942 11.587 3.302 36 HG3 DPR 6 2HG DPR 6 0.641 11.904 1.583 37 HD2 DPR 6 1HD DPR 6 -0.159 9.547 3.240 38 HD3 DPR 6 2HD DPR 6 0.493 9.624 1.586 39 HA PRO 7 HA PRO 7 -5.576 11.974 4.178 40 HB2 PRO 7 2HB PRO 7 -7.448 13.178 2.723 41 HB3 PRO 7 1HB PRO 7 -6.074 14.088 3.361 42 HG2 PRO 7 2HG PRO 7 -6.554 13.092 0.587 43 HG3 PRO 7 1HG PRO 7 -5.821 14.612 1.125 44 HD2 PRO 7 2HD PRO 7 -4.431 12.338 0.300 45 HD3 PRO 7 1HD PRO 7 -3.750 13.683 1.236 46 H GLN 8 H GLN 8 -5.009 10.015 1.647 47 HA GLN 8 HA GLN 8 -7.717 8.897 1.613 48 HB2 GLN 8 2HB GLN 8 -5.555 8.623 -0.470 49 HB3 GLN 8 1HB GLN 8 -7.166 7.933 -0.562 50 HG2 GLN 8 2HG GLN 8 -8.103 10.217 -0.556 51 HG3 GLN 8 1HG GLN 8 -6.462 10.857 -0.560 52 HE21 GLN 8 1HE2 GLN 8 -8.556 11.178 -2.504 53 HE22 GLN 8 2HE2 GLN 8 -7.924 10.593 -4.001 54 H THR 9 H THR 9 -7.913 7.053 2.650 55 HA THR 9 HA THR 9 -5.622 5.510 3.425 56 HB THR 9 HB THR 9 -8.584 4.888 3.655 57 HG1 THR 9 1HG THR 9 -6.892 5.750 5.750 58 HG21 THR 9 1HG2 THR 9 -7.146 2.890 3.859 59 HG22 THR 9 2HG2 THR 9 -7.888 3.297 5.405 60 HG23 THR 9 3HG2 THR 9 -6.198 3.702 5.104 61 H TYR 10 H TYR 10 -4.668 4.067 2.388 62 HA TYR 10 HA TYR 10 -5.712 3.233 -0.177 63 HB2 TYR 10 2HB TYR 10 -3.506 4.418 -0.005 64 HB3 TYR 10 1HB TYR 10 -2.921 3.101 0.985 65 HD1 TYR 10 1HD TYR 10 -4.445 3.778 -2.265 66 HD2 TYR 10 2HD TYR 10 -1.833 1.348 -0.028 67 HE1 TYR 10 1HE TYR 10 -3.770 2.630 -4.344 68 HE2 TYR 10 2HE TYR 10 -1.123 0.176 -2.068 69 HH TYR 10 HH TYR 10 -1.783 1.342 -5.128 70 H THR 11 H THR 11 -6.889 1.480 0.204 71 HA THR 11 HA THR 11 -6.025 -0.573 2.078 72 HB THR 11 HB THR 11 -8.476 -0.569 0.299 73 HG1 THR 11 1HG THR 11 -8.611 0.233 2.960 74 HG21 THR 11 1HG2 THR 11 -7.901 -1.830 2.992 75 HG22 THR 11 2HG2 THR 11 -7.911 -2.676 1.446 76 HG23 THR 11 3HG2 THR 11 -9.405 -1.982 2.080 77 H PHE 12 H PHE 12 -5.246 -2.595 1.360 78 HA PHE 12 HA PHE 12 -5.114 -2.887 -1.545 79 HB2 PHE 12 2HB PHE 12 -2.924 -2.308 -0.100 80 HB3 PHE 12 1HB PHE 12 -2.996 -4.038 0.178 81 HD1 PHE 12 1HD PHE 12 -2.613 -5.612 -1.532 82 HD2 PHE 12 2HD PHE 12 -2.530 -1.473 -2.360 83 HE1 PHE 12 1HE PHE 12 -1.605 -6.076 -3.736 84 HE2 PHE 12 2HE PHE 12 -1.507 -1.902 -4.549 85 HZ PHE 12 HZ PHE 12 -1.037 -4.218 -5.244 86 HA PRO 13 HA PRO 13 -7.211 -6.716 -0.594 87 HB2 PRO 13 2HB PRO 13 -6.691 -7.997 -2.974 88 HB3 PRO 13 1HB PRO 13 -7.984 -6.819 -2.741 89 HG2 PRO 13 2HG PRO 13 -5.275 -6.450 -3.940 90 HG3 PRO 13 1HG PRO 13 -6.830 -5.768 -4.451 91 HD2 PRO 13 2HD PRO 13 -5.004 -4.337 -3.082 92 HD3 PRO 13 1HD PRO 13 -6.750 -4.090 -2.866 93 H THR 14 H THR 14 -4.137 -7.217 -2.391 94 HA THR 14 HA THR 14 -3.672 -9.640 -0.919 95 HB THR 14 HB THR 14 -1.697 -9.603 -2.650 96 HG1 THR 14 1HG THR 14 -3.042 -8.261 -4.501 97 HG21 THR 14 1HG2 THR 14 -3.631 -11.144 -2.733 98 HG22 THR 14 2HG2 THR 14 -3.174 -10.587 -4.340 99 HG23 THR 14 3HG2 THR 14 -4.581 -9.889 -3.534 100 H CYS 15 H CYS 15 -2.634 -9.398 0.941 101 HA CYS 15 HA CYS 15 -1.286 -6.996 1.616 102 HB2 CYS 15 2HB CYS 15 -2.563 -8.362 3.236 103 HB3 CYS 15 1HB CYS 15 -1.303 -9.589 3.142 104 H GLU 16 H GLU 16 -0.195 -10.142 0.539 105 HA GLU 16 HA GLU 16 2.541 -9.731 1.237 106 HB2 GLU 16 2HB GLU 16 1.269 -11.637 -0.732 107 HB3 GLU 16 1HB GLU 16 2.945 -11.687 -0.204 108 HG2 GLU 16 2HG GLU 16 2.341 -12.218 2.015 109 HG3 GLU 16 1HG GLU 16 0.643 -11.879 1.700 110 H GLU 17 H GLU 17 0.516 -8.891 -1.380 111 HA GLU 17 HA GLU 17 2.628 -8.188 -3.201 112 HB2 GLU 17 2HB GLU 17 0.315 -8.912 -3.862 113 HB3 GLU 17 1HB GLU 17 -0.289 -7.412 -3.188 114 HG2 GLU 17 2HG GLU 17 -0.153 -7.175 -5.554 115 HG3 GLU 17 1HG GLU 17 1.123 -6.192 -4.840 116 H ALA 18 H ALA 18 0.362 -6.596 -1.003 117 HA ALA 18 HA ALA 18 1.018 -3.917 -1.350 118 HB1 ALA 18 1HB ALA 18 -0.905 -4.706 -0.052 119 HB2 ALA 18 2HB ALA 18 0.065 -3.545 0.855 120 HB3 ALA 18 3HB ALA 18 0.187 -5.267 1.213 121 H LYS 19 H LYS 19 2.590 -6.394 0.582 122 HA LYS 19 HA LYS 19 4.291 -4.862 2.114 123 HB2 LYS 19 2HB LYS 19 3.758 -7.340 2.235 124 HB3 LYS 19 1HB LYS 19 4.855 -7.555 0.892 125 HG2 LYS 19 2HG LYS 19 6.023 -8.091 2.878 126 HG3 LYS 19 1HG LYS 19 6.658 -6.559 2.257 127 HD2 LYS 19 2HD LYS 19 6.407 -6.348 4.626 128 HD3 LYS 19 1HD LYS 19 5.162 -5.363 3.874 129 HE2 LYS 19 2HE LYS 19 3.545 -7.246 4.228 130 HE3 LYS 19 1HE LYS 19 4.813 -8.111 5.088 131 HZ1 LYS 19 1HZ LYS 19 3.619 -5.513 5.869 132 HZ2 LYS 19 2HZ LYS 19 4.882 -6.258 6.682 133 HZ3 LYS 19 3HZ LYS 19 3.378 -6.989 6.646 134 H LYS 20 H LYS 20 4.424 -5.849 -1.244 135 HA LYS 20 HA LYS 20 7.191 -4.921 -1.568 136 HB2 LYS 20 2HB LYS 20 6.470 -7.167 -2.384 137 HB3 LYS 20 1HB LYS 20 5.361 -6.367 -3.480 138 HG2 LYS 20 2HG LYS 20 7.282 -7.016 -4.725 139 HG3 LYS 20 1HG LYS 20 7.337 -5.263 -4.539 140 HD2 LYS 20 2HD LYS 20 8.949 -5.467 -2.752 141 HD3 LYS 20 1HD LYS 20 8.830 -7.227 -2.804 142 HE2 LYS 20 2HE LYS 20 9.622 -7.135 -5.159 143 HE3 LYS 20 1HE LYS 20 9.879 -5.404 -4.955 144 HZ1 LYS 20 1HZ LYS 20 11.904 -6.646 -4.627 145 HZ2 LYS 20 2HZ LYS 20 11.174 -7.548 -3.386 146 HZ3 LYS 20 3HZ LYS 20 11.442 -5.900 -3.177 147 H MET 21 H MET 21 3.937 -4.007 -2.085 148 HA MET 21 HA MET 21 4.005 -2.544 -4.407 149 HB2 MET 21 2HB MET 21 1.955 -3.277 -3.286 150 HB3 MET 21 1HB MET 21 2.282 -2.176 -1.957 151 HG2 MET 21 2HG MET 21 0.584 -1.306 -3.484 152 HG3 MET 21 1HG MET 21 2.015 -0.273 -3.435 153 HE1 MET 21 1HE MET 21 1.308 0.950 -5.661 154 HE2 MET 21 2HE MET 21 -0.158 -0.031 -5.703 155 HE3 MET 21 3HE MET 21 0.856 0.101 -7.141 156 H LYS 22 H LYS 22 4.137 -0.541 -4.796 157 HA LYS 22 HA LYS 22 6.173 1.072 -3.798 158 HB2 LYS 22 2HB LYS 22 5.289 1.369 -6.037 159 HB3 LYS 22 1HB LYS 22 3.731 1.852 -5.394 160 HG2 LYS 22 2HG LYS 22 4.923 3.784 -6.203 161 HG3 LYS 22 1HG LYS 22 4.771 3.873 -4.450 162 HD2 LYS 22 2HD LYS 22 7.072 3.088 -4.206 163 HD3 LYS 22 1HD LYS 22 7.226 2.961 -5.959 164 HE2 LYS 22 2HE LYS 22 6.785 5.386 -6.141 165 HE3 LYS 22 1HE LYS 22 6.704 5.484 -4.384 166 HZ1 LYS 22 1HZ LYS 22 9.084 4.677 -5.972 167 HZ2 LYS 22 2HZ LYS 22 9.004 4.729 -4.294 168 HZ3 LYS 22 3HZ LYS 22 8.855 6.154 -5.186 169 H LYS 23 H LYS 23 6.313 2.049 -1.936 170 HA LYS 23 HA LYS 23 3.908 3.202 -0.771 171 HB2 LYS 23 2HB LYS 23 6.337 2.054 0.614 172 HB3 LYS 23 1HB LYS 23 5.052 2.935 1.435 173 HG2 LYS 23 2HG LYS 23 3.433 1.256 0.744 174 HG3 LYS 23 1HG LYS 23 4.696 0.382 -0.119 175 HD2 LYS 23 2HD LYS 23 5.872 0.004 1.977 176 HD3 LYS 23 1HD LYS 23 4.627 0.923 2.833 177 HE2 LYS 23 2HE LYS 23 2.947 -0.708 2.156 178 HE3 LYS 23 1HE LYS 23 4.174 -1.621 1.280 179 HZ1 LYS 23 1HZ LYS 23 4.194 -1.111 4.196 180 HZ2 LYS 23 2HZ LYS 23 5.294 -2.065 3.348 181 HZ3 LYS 23 3HZ LYS 23 3.677 -2.537 3.473 182 H ARG 24 H ARG 24 4.703 4.947 0.900 183 HA ARG 24 HA ARG 24 5.376 6.960 1.213 184 HB2 ARG 24 2HB ARG 24 7.730 6.426 1.000 185 HB3 ARG 24 1HB ARG 24 7.614 6.409 -0.756 186 HG2 ARG 24 2HG ARG 24 7.258 8.769 -0.829 187 HG3 ARG 24 1HG ARG 24 7.108 8.851 0.923 188 HD2 ARG 24 2HD ARG 24 9.595 7.975 -0.525 189 HD3 ARG 24 1HD ARG 24 9.310 9.621 0.041 190 HE ARG 24 HE ARG 24 8.925 7.803 2.135 191 HH11 ARG 24 1HH1 ARG 24 11.535 9.252 0.225 192 HH12 ARG 24 2HH1 ARG 24 12.690 9.135 1.461 193 HH21 ARG 24 1HH2 ARG 24 10.537 7.657 3.840 194 HH22 ARG 24 2HH2 ARG 24 12.128 8.230 3.530 195 H CYS 25 H CYS 25 3.705 7.839 0.711 196 HA CYS 25 HA CYS 25 3.217 8.745 -2.012 197 HB2 CYS 25 2HB CYS 25 1.453 7.306 -1.232 198 HB3 CYS 25 1HB CYS 25 1.397 8.114 0.324
Contact the webmaster for help, if required. Wednesday, May 29, 2024 10:14:50 AM GMT (wattos1)