NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
603535 | 2n3p | 25653 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 PCA 1 HN PCA 1 -15.145 -2.936 -0.156 2 HA PCA 1 HA PCA 1 -14.351 -1.151 1.506 3 HB2 PCA 1 1HB PCA 1 -11.639 -2.179 1.616 4 HB3 PCA 1 2HB PCA 1 -12.742 -1.692 2.751 5 HG2 PCA 1 1HG PCA 1 -12.209 -4.481 2.152 6 HG3 PCA 1 2HG PCA 1 -13.275 -3.740 3.182 7 H TRP 2 H TRP 2 -13.222 0.697 0.866 8 HA TRP 2 HA TRP 2 -12.436 0.740 -1.955 9 HB2 TRP 2 2HB TRP 2 -13.225 2.928 -0.032 10 HB3 TRP 2 3HB TRP 2 -12.579 3.256 -1.636 11 HD1 TRP 2 HD1 TRP 2 -15.735 2.205 0.156 12 HE1 TRP 2 HE1 TRP 2 -17.670 2.050 -1.532 13 HE3 TRP 2 HE3 TRP 2 -13.075 2.668 -4.200 14 HZ2 TRP 2 HZ2 TRP 2 -18.029 2.113 -4.327 15 HZ3 TRP 2 HZ3 TRP 2 -14.297 2.609 -6.334 16 HH2 TRP 2 HH2 TRP 2 -16.722 2.337 -6.395 17 H CYS 3 H CYS 3 -11.131 1.157 1.238 18 HA CYS 3 HA CYS 3 -8.703 2.445 0.379 19 HB2 CYS 3 2HB CYS 3 -8.024 2.321 2.715 20 HB3 CYS 3 3HB CYS 3 -9.671 2.928 2.591 21 H ALA 4 H ALA 4 -6.584 1.561 0.664 22 HA ALA 4 HA ALA 4 -6.389 -1.191 -0.213 23 HB1 ALA 4 3HB ALA 4 -4.035 -0.693 -0.573 24 HB2 ALA 4 1HB ALA 4 -4.210 0.841 0.285 25 HB3 ALA 4 2HB ALA 4 -5.037 0.593 -1.250 26 H GLU 5 H GLU 5 -6.139 -2.868 1.111 27 HA GLU 5 HA GLU 5 -5.494 -2.406 3.910 28 HB2 GLU 5 2HB GLU 5 -6.287 -4.689 4.294 29 HB3 GLU 5 3HB GLU 5 -7.465 -3.763 3.383 30 HG2 GLU 5 2HG GLU 5 -6.571 -4.870 1.310 31 HG3 GLU 5 3HG GLU 5 -5.636 -5.923 2.365 32 H GLU 6 H GLU 6 -4.479 -5.101 4.395 33 HA GLU 6 HA GLU 6 -1.688 -4.572 3.883 34 HB2 GLU 6 2HB GLU 6 -1.310 -6.631 5.286 35 HB3 GLU 6 3HB GLU 6 -2.169 -5.330 6.088 36 HG2 GLU 6 2HG GLU 6 -4.286 -6.514 5.746 37 HG3 GLU 6 3HG GLU 6 -3.422 -7.819 4.934 38 H GLY 7 H GLY 7 -0.757 -5.122 2.070 39 HA2 GLY 7 2HA GLY 7 0.165 -6.841 0.667 40 HA3 GLY 7 3HA GLY 7 -1.301 -7.778 0.911 41 H GLU 8 H GLU 8 -2.018 -4.534 0.409 42 HA GLU 8 HA GLU 8 -2.553 -4.996 -2.452 43 HB2 GLU 8 2HB GLU 8 -4.165 -3.549 -0.356 44 HB3 GLU 8 3HB GLU 8 -4.410 -3.252 -2.069 45 HG2 GLU 8 2HG GLU 8 -4.572 -6.011 -0.902 46 HG3 GLU 8 3HG GLU 8 -5.953 -4.918 -0.917 47 H SER 9 H SER 9 -2.580 -3.048 -3.802 48 HA SER 9 HA SER 9 -0.303 -1.376 -3.224 49 HB2 SER 9 2HB SER 9 -0.722 -0.470 -5.504 50 HB3 SER 9 3HB SER 9 -0.571 -2.223 -5.469 51 HG SER 9 HG SER 9 -2.342 -1.634 -6.731 52 H CYS 10 H CYS 10 -0.259 0.713 -2.670 53 HA CYS 10 HA CYS 10 -2.841 2.024 -2.149 54 HB2 CYS 10 2HB CYS 10 -1.674 3.364 -0.471 55 HB3 CYS 10 3HB CYS 10 -1.430 1.649 -0.166 56 H GLU 11 H GLU 11 -1.736 1.989 -4.756 57 HA GLU 11 HA GLU 11 -0.544 4.587 -5.242 58 HB2 GLU 11 2HB GLU 11 -0.433 3.888 -7.591 59 HB3 GLU 11 3HB GLU 11 0.266 2.681 -6.525 60 HG2 GLU 11 2HG GLU 11 -1.568 1.217 -6.819 61 HG3 GLU 11 3HG GLU 11 -2.545 2.472 -7.577 62 H VAL 12 H VAL 12 -3.672 3.399 -4.910 63 HA VAL 12 HA VAL 12 -4.780 5.714 -6.345 64 HB VAL 12 HB VAL 12 -5.305 3.652 -7.580 65 HG11 VAL 12 1HG1 VAL 12 -6.252 2.682 -4.949 66 HG12 VAL 12 2HG1 VAL 12 -5.463 1.812 -6.265 67 HG13 VAL 12 3HG1 VAL 12 -7.180 2.202 -6.370 68 HG21 VAL 12 3HG2 VAL 12 -7.790 3.900 -7.666 69 HG22 VAL 12 1HG2 VAL 12 -6.885 5.408 -7.814 70 HG23 VAL 12 2HG2 VAL 12 -7.666 4.995 -6.289 71 H TYR 13 H TYR 13 -5.047 3.500 -3.613 72 HA TYR 13 HA TYR 13 -6.470 5.588 -2.124 73 HB2 TYR 13 2HB TYR 13 -7.238 2.713 -2.433 74 HB3 TYR 13 3HB TYR 13 -7.562 3.531 -0.925 75 HD1 TYR 13 HD2 TYR 13 -8.280 3.587 -4.554 76 HD2 TYR 13 HD1 TYR 13 -9.369 5.056 -0.709 77 HE1 TYR 13 HE2 TYR 13 -10.339 4.532 -5.504 78 HE2 TYR 13 HE1 TYR 13 -11.432 6.003 -1.652 79 HH TYR 13 HH TYR 13 -12.290 6.746 -3.833 80 HA PRO 14 HA PRO 14 -3.416 4.973 1.059 81 HB2 PRO 14 2HB PRO 14 -4.847 5.638 3.286 82 HB3 PRO 14 3HB PRO 14 -4.323 6.841 2.091 83 HG2 PRO 14 2HG PRO 14 -6.989 5.534 2.407 84 HG3 PRO 14 3HG PRO 14 -6.599 7.239 2.090 85 HD2 PRO 14 2HD PRO 14 -7.375 5.554 0.136 86 HD3 PRO 14 3HD PRO 14 -6.228 6.870 -0.150 87 H CYS 15 H CYS 15 -3.525 4.070 3.594 88 HA CYS 15 HA CYS 15 -4.121 1.254 3.283 89 HB2 CYS 15 2HB CYS 15 -2.940 2.680 5.672 90 HB3 CYS 15 3HB CYS 15 -2.939 0.954 5.375 91 H CYS 16 H CYS 16 -5.026 0.181 5.473 92 HA CYS 16 HA CYS 16 -7.511 1.634 6.097 93 HB2 CYS 16 2HB CYS 16 -7.173 -1.358 5.920 94 HB3 CYS 16 3HB CYS 16 -8.682 -0.482 6.160 95 H ASP 17 H ASP 17 -5.463 -0.999 7.412 96 HA ASP 17 HA ASP 17 -6.464 -0.534 10.091 97 HB2 ASP 17 2HB ASP 17 -4.499 -2.510 8.935 98 HB3 ASP 17 3HB ASP 17 -4.835 -2.409 10.660 99 H GLY 18 H GLY 18 -4.503 1.335 8.489 100 HA2 GLY 18 2HA GLY 18 -3.148 3.037 9.381 101 HA3 GLY 18 3HA GLY 18 -2.941 2.080 10.840 102 H LEU 19 H LEU 19 -2.439 0.942 7.560 103 HA LEU 19 HA LEU 19 0.232 0.049 8.170 104 HB2 LEU 19 2HB LEU 19 -1.263 -0.055 5.560 105 HB3 LEU 19 3HB LEU 19 0.161 -0.979 5.968 106 HG LEU 19 HG LEU 19 -2.174 -1.377 7.744 107 HD11 LEU 19 1HD1 LEU 19 -3.331 -2.844 6.218 108 HD12 LEU 19 2HD1 LEU 19 -2.161 -2.501 4.946 109 HD13 LEU 19 3HD1 LEU 19 -3.240 -1.228 5.519 110 HD21 LEU 19 3HD2 LEU 19 -1.281 -3.449 8.041 111 HD22 LEU 19 1HD2 LEU 19 0.176 -2.575 7.574 112 HD23 LEU 19 2HD2 LEU 19 -0.685 -3.552 6.386 113 H ILE 20 H ILE 20 1.941 0.383 6.396 114 HA ILE 20 HA ILE 20 2.017 3.236 5.656 115 HB ILE 20 HB ILE 20 4.316 1.436 6.469 116 HG12 ILE 20 2HG1 ILE 20 4.426 3.567 8.146 117 HG13 ILE 20 3HG1 ILE 20 2.687 3.471 7.876 118 HG21 ILE 20 1HG2 ILE 20 5.610 3.668 6.397 119 HG22 ILE 20 2HG2 ILE 20 4.308 4.221 5.339 120 HG23 ILE 20 3HG2 ILE 20 5.295 2.834 4.873 121 HD11 ILE 20 3HD1 ILE 20 4.384 1.169 8.799 122 HD12 ILE 20 1HD1 ILE 20 2.625 1.226 8.688 123 HD13 ILE 20 2HD1 ILE 20 3.468 2.233 9.866 124 H CYS 21 H CYS 21 2.767 3.803 3.657 125 HA CYS 21 HA CYS 21 2.635 1.794 1.588 126 HB2 CYS 21 2HB CYS 21 2.939 4.787 1.627 127 HB3 CYS 21 3HB CYS 21 3.148 3.877 0.131 128 H TYR 22 H TYR 22 4.346 0.500 1.506 129 HA TYR 22 HA TYR 22 7.032 1.410 1.928 130 HB2 TYR 22 2HB TYR 22 5.744 -1.218 1.302 131 HB3 TYR 22 3HB TYR 22 7.487 -1.034 1.116 132 HD1 TYR 22 HD1 TYR 22 8.911 -0.659 3.046 133 HD2 TYR 22 HD2 TYR 22 4.719 -1.213 3.496 134 HE1 TYR 22 HE1 TYR 22 9.231 -1.053 5.452 135 HE2 TYR 22 HE2 TYR 22 5.025 -1.611 5.905 136 HH TYR 22 HH TYR 22 6.800 -2.339 7.441 137 HA PRO 23 HA PRO 23 7.947 2.445 -2.310 138 HB2 PRO 23 2HB PRO 23 10.676 2.296 -2.220 139 HB3 PRO 23 3HB PRO 23 9.761 3.626 -1.485 140 HG2 PRO 23 2HG PRO 23 10.962 1.225 -0.190 141 HG3 PRO 23 3HG PRO 23 10.923 2.909 0.369 142 HD2 PRO 23 2HD PRO 23 9.223 1.009 1.317 143 HD3 PRO 23 3HD PRO 23 8.796 2.722 1.209 144 H THR 24 H THR 24 6.897 0.145 -2.520 145 HA THR 24 HA THR 24 8.799 -1.881 -3.432 146 HB THR 24 HB THR 24 6.917 -3.421 -3.490 147 HG1 THR 24 HG1 THR 24 5.436 -1.406 -3.957 148 HG21 THR 24 3HG2 THR 24 7.992 -3.041 -1.313 149 HG22 THR 24 1HG2 THR 24 6.278 -3.414 -1.128 150 HG23 THR 24 2HG2 THR 24 6.838 -1.748 -0.972 151 H PHE 25 H PHE 25 8.658 -2.844 -5.501 152 HA PHE 25 HA PHE 25 7.511 -1.052 -7.514 153 HB2 PHE 25 2HB PHE 25 10.010 -2.575 -7.356 154 HB3 PHE 25 3HB PHE 25 9.198 -2.698 -8.909 155 HD1 PHE 25 HD1 PHE 25 10.528 -0.260 -6.442 156 HD2 PHE 25 HD2 PHE 25 9.327 -0.967 -10.466 157 HE1 PHE 25 HE1 PHE 25 11.446 1.928 -7.100 158 HE2 PHE 25 HE2 PHE 25 10.234 1.218 -11.127 159 HZ PHE 25 HZ PHE 25 11.299 2.669 -9.443 160 HA PRO 26 HA PRO 26 7.150 -1.061 -9.717 161 HB2 PRO 26 2HB PRO 26 4.490 -1.081 -10.841 162 HB3 PRO 26 3HB PRO 26 6.035 -1.331 -11.669 163 HG2 PRO 26 2HG PRO 26 4.154 -3.276 -11.346 164 HG3 PRO 26 3HG PRO 26 5.887 -3.589 -11.552 165 HD2 PRO 26 2HD PRO 26 4.251 -3.604 -9.054 166 HD3 PRO 26 3HD PRO 26 5.584 -4.672 -9.540 167 H GLU 27 H GLU 27 4.092 -1.745 -8.045 168 HA GLU 27 HA GLU 27 3.906 1.095 -7.322 169 HB2 GLU 27 2HB GLU 27 1.497 0.666 -6.843 170 HB3 GLU 27 3HB GLU 27 1.941 0.458 -8.526 171 HG2 GLU 27 2HG GLU 27 1.814 -1.909 -6.703 172 HG3 GLU 27 3HG GLU 27 0.341 -1.237 -7.395 173 HA PRO 28 HA PRO 28 4.840 0.121 -3.073 174 HB2 PRO 28 2HB PRO 28 3.364 2.047 -1.775 175 HB3 PRO 28 3HB PRO 28 4.928 2.356 -2.563 176 HG2 PRO 28 2HG PRO 28 2.177 2.878 -3.567 177 HG3 PRO 28 3HG PRO 28 3.635 3.879 -3.703 178 HD2 PRO 28 2HD PRO 28 2.740 2.397 -5.759 179 HD3 PRO 28 3HD PRO 28 4.472 2.657 -5.472 180 H ILE 29 H ILE 29 3.970 -0.720 -1.129 181 HA ILE 29 HA ILE 29 1.146 -1.568 -1.279 182 HB ILE 29 HB ILE 29 3.327 -3.251 -0.037 183 HG12 ILE 29 2HG1 ILE 29 3.924 -3.099 -2.383 184 HG13 ILE 29 3HG1 ILE 29 3.282 -4.699 -2.056 185 HG21 ILE 29 1HG2 ILE 29 1.710 -5.092 -0.247 186 HG22 ILE 29 2HG2 ILE 29 0.527 -3.960 -0.903 187 HG23 ILE 29 3HG2 ILE 29 1.103 -3.772 0.753 188 HD11 ILE 29 3HD1 ILE 29 1.187 -4.103 -3.135 189 HD12 ILE 29 1HD1 ILE 29 2.544 -3.798 -4.220 190 HD13 ILE 29 2HD1 ILE 29 1.761 -2.454 -3.386 191 H CYS 30 H CYS 30 0.074 -1.855 0.735 192 HA CYS 30 HA CYS 30 1.011 -0.042 2.800 193 HB2 CYS 30 2HB CYS 30 -1.583 -1.317 2.064 194 HB3 CYS 30 3HB CYS 30 -1.355 -0.850 3.737 195 H GLY 31 H GLY 31 2.152 -0.752 4.493 196 HA2 GLY 31 2HA GLY 31 1.473 -3.270 5.786 197 HA3 GLY 31 3HA GLY 31 3.085 -3.174 5.107 198 H VAL 32 H VAL 32 2.085 -3.445 7.901 199 HA VAL 32 HA VAL 32 3.040 -0.987 9.153 200 HB VAL 32 HB VAL 32 2.482 -2.307 11.331 201 HG11 VAL 32 1HG1 VAL 32 0.334 -1.394 11.380 202 HG12 VAL 32 2HG1 VAL 32 0.105 -1.606 9.648 203 HG13 VAL 32 3HG1 VAL 32 1.215 -0.372 10.245 204 HG21 VAL 32 3HG2 VAL 32 0.781 -3.868 9.386 205 HG22 VAL 32 1HG2 VAL 32 0.762 -3.998 11.144 206 HG23 VAL 32 2HG2 VAL 32 2.186 -4.509 10.237 Start of MODEL 2 1 H1 PCA 1 HN PCA 1 -15.300 -2.868 -0.686 2 HA PCA 1 HA PCA 1 -14.182 -1.531 1.194 3 HB2 PCA 1 1HB PCA 1 -11.558 -2.679 0.725 4 HB3 PCA 1 2HB PCA 1 -12.482 -2.411 2.073 5 HG2 PCA 1 1HG PCA 1 -12.227 -5.017 0.820 6 HG3 PCA 1 2HG PCA 1 -13.103 -4.479 2.120 7 H TRP 2 H TRP 2 -13.029 0.366 0.809 8 HA TRP 2 HA TRP 2 -12.446 0.919 -2.019 9 HB2 TRP 2 2HB TRP 2 -13.189 2.763 0.254 10 HB3 TRP 2 3HB TRP 2 -12.660 3.336 -1.323 11 HD1 TRP 2 HD1 TRP 2 -15.636 1.742 0.442 12 HE1 TRP 2 HE1 TRP 2 -17.686 1.846 -1.108 13 HE3 TRP 2 HE3 TRP 2 -13.352 3.384 -3.841 14 HZ2 TRP 2 HZ2 TRP 2 -18.265 2.529 -3.781 15 HZ3 TRP 2 HZ3 TRP 2 -14.732 3.734 -5.848 16 HH2 TRP 2 HH2 TRP 2 -17.136 3.315 -5.817 17 H CYS 3 H CYS 3 -11.128 1.143 1.223 18 HA CYS 3 HA CYS 3 -8.697 2.438 0.383 19 HB2 CYS 3 2HB CYS 3 -8.028 2.308 2.719 20 HB3 CYS 3 3HB CYS 3 -9.677 2.910 2.596 21 H ALA 4 H ALA 4 -6.582 1.554 0.674 22 HA ALA 4 HA ALA 4 -6.384 -1.196 -0.212 23 HB1 ALA 4 3HB ALA 4 -4.038 -0.694 -0.587 24 HB2 ALA 4 1HB ALA 4 -4.199 0.828 0.296 25 HB3 ALA 4 2HB ALA 4 -5.038 0.608 -1.238 26 H GLU 5 H GLU 5 -6.139 -2.872 1.115 27 HA GLU 5 HA GLU 5 -5.490 -2.412 3.913 28 HB2 GLU 5 2HB GLU 5 -6.283 -4.693 4.297 29 HB3 GLU 5 3HB GLU 5 -7.460 -3.769 3.385 30 HG2 GLU 5 2HG GLU 5 -6.563 -4.877 1.312 31 HG3 GLU 5 3HG GLU 5 -5.631 -5.931 2.372 32 H GLU 6 H GLU 6 -4.473 -5.103 4.400 33 HA GLU 6 HA GLU 6 -1.682 -4.574 3.883 34 HB2 GLU 6 2HB GLU 6 -1.301 -6.634 5.285 35 HB3 GLU 6 3HB GLU 6 -2.160 -5.333 6.087 36 HG2 GLU 6 2HG GLU 6 -4.276 -6.520 5.746 37 HG3 GLU 6 3HG GLU 6 -3.412 -7.824 4.937 38 H GLY 7 H GLY 7 -0.753 -5.123 2.069 39 HA2 GLY 7 2HA GLY 7 0.169 -6.842 0.664 40 HA3 GLY 7 3HA GLY 7 -1.297 -7.777 0.909 41 H GLU 8 H GLU 8 -2.017 -4.537 0.411 42 HA GLU 8 HA GLU 8 -2.555 -4.996 -2.450 43 HB2 GLU 8 2HB GLU 8 -4.164 -3.552 -0.350 44 HB3 GLU 8 3HB GLU 8 -4.410 -3.249 -2.061 45 HG2 GLU 8 2HG GLU 8 -4.574 -6.012 -0.903 46 HG3 GLU 8 3HG GLU 8 -5.954 -4.918 -0.916 47 H SER 9 H SER 9 -2.580 -3.049 -3.800 48 HA SER 9 HA SER 9 -0.304 -1.376 -3.224 49 HB2 SER 9 2HB SER 9 -0.725 -0.469 -5.502 50 HB3 SER 9 3HB SER 9 -0.574 -2.224 -5.469 51 HG SER 9 HG SER 9 -2.572 -0.807 -6.427 52 H CYS 10 H CYS 10 -0.258 0.713 -2.671 53 HA CYS 10 HA CYS 10 -2.839 2.024 -2.149 54 HB2 CYS 10 2HB CYS 10 -1.672 3.362 -0.468 55 HB3 CYS 10 3HB CYS 10 -1.432 1.646 -0.165 56 H GLU 11 H GLU 11 -1.742 1.993 -4.755 57 HA GLU 11 HA GLU 11 -0.540 4.588 -5.237 58 HB2 GLU 11 2HB GLU 11 -0.436 3.891 -7.590 59 HB3 GLU 11 3HB GLU 11 0.265 2.684 -6.525 60 HG2 GLU 11 2HG GLU 11 -1.570 1.221 -6.814 61 HG3 GLU 11 3HG GLU 11 -2.548 2.475 -7.570 62 H VAL 12 H VAL 12 -3.672 3.406 -4.914 63 HA VAL 12 HA VAL 12 -4.770 5.731 -6.339 64 HB VAL 12 HB VAL 12 -5.294 3.669 -7.582 65 HG11 VAL 12 1HG1 VAL 12 -5.474 1.836 -6.260 66 HG12 VAL 12 2HG1 VAL 12 -7.188 2.231 -6.392 67 HG13 VAL 12 3HG1 VAL 12 -6.281 2.711 -4.960 68 HG21 VAL 12 3HG2 VAL 12 -6.858 5.423 -7.851 69 HG22 VAL 12 1HG2 VAL 12 -7.641 5.057 -6.314 70 HG23 VAL 12 2HG2 VAL 12 -7.788 3.936 -7.667 71 H TYR 13 H TYR 13 -5.052 3.508 -3.615 72 HA TYR 13 HA TYR 13 -6.472 5.596 -2.123 73 HB2 TYR 13 2HB TYR 13 -7.250 2.725 -2.450 74 HB3 TYR 13 3HB TYR 13 -7.561 3.526 -0.930 75 HD1 TYR 13 HD1 TYR 13 -8.275 3.689 -4.563 76 HD2 TYR 13 HD2 TYR 13 -9.394 4.993 -0.670 77 HE1 TYR 13 HE1 TYR 13 -10.343 4.645 -5.485 78 HE2 TYR 13 HE2 TYR 13 -11.464 5.953 -1.583 79 HH TYR 13 HH TYR 13 -12.590 5.267 -4.706 80 HA PRO 14 HA PRO 14 -3.423 4.974 1.060 81 HB2 PRO 14 2HB PRO 14 -4.855 5.633 3.288 82 HB3 PRO 14 3HB PRO 14 -4.332 6.839 2.096 83 HG2 PRO 14 2HG PRO 14 -6.997 5.531 2.411 84 HG3 PRO 14 3HG PRO 14 -6.607 7.236 2.094 85 HD2 PRO 14 2HD PRO 14 -7.383 5.550 0.139 86 HD3 PRO 14 3HD PRO 14 -6.239 6.869 -0.146 87 H CYS 15 H CYS 15 -3.530 4.067 3.593 88 HA CYS 15 HA CYS 15 -4.123 1.251 3.280 89 HB2 CYS 15 2HB CYS 15 -2.945 2.676 5.669 90 HB3 CYS 15 3HB CYS 15 -2.940 0.951 5.372 91 H CYS 16 H CYS 16 -5.026 0.176 5.470 92 HA CYS 16 HA CYS 16 -7.515 1.624 6.090 93 HB2 CYS 16 2HB CYS 16 -7.169 -1.367 5.920 94 HB3 CYS 16 3HB CYS 16 -8.680 -0.495 6.158 95 H ASP 17 H ASP 17 -5.461 -1.001 7.413 96 HA ASP 17 HA ASP 17 -6.465 -0.530 10.091 97 HB2 ASP 17 2HB ASP 17 -4.500 -2.509 8.940 98 HB3 ASP 17 3HB ASP 17 -4.836 -2.403 10.664 99 H GLY 18 H GLY 18 -4.507 1.337 8.485 100 HA2 GLY 18 2HA GLY 18 -3.152 3.040 9.373 101 HA3 GLY 18 3HA GLY 18 -2.945 2.087 10.834 102 H LEU 19 H LEU 19 -2.441 0.945 7.555 103 HA LEU 19 HA LEU 19 0.230 0.053 8.168 104 HB2 LEU 19 2HB LEU 19 -1.263 -0.055 5.559 105 HB3 LEU 19 3HB LEU 19 0.161 -0.978 5.969 106 HG LEU 19 HG LEU 19 -2.175 -1.376 7.744 107 HD11 LEU 19 1HD1 LEU 19 -3.329 -2.847 6.219 108 HD12 LEU 19 2HD1 LEU 19 -2.158 -2.503 4.947 109 HD13 LEU 19 3HD1 LEU 19 -3.240 -1.231 5.518 110 HD21 LEU 19 3HD2 LEU 19 0.178 -2.571 7.574 111 HD22 LEU 19 1HD2 LEU 19 -0.683 -3.551 6.390 112 HD23 LEU 19 2HD2 LEU 19 -1.279 -3.447 8.045 113 H ILE 20 H ILE 20 1.941 0.386 6.397 114 HA ILE 20 HA ILE 20 2.017 3.239 5.655 115 HB ILE 20 HB ILE 20 4.316 1.438 6.469 116 HG12 ILE 20 2HG1 ILE 20 4.425 3.570 8.143 117 HG13 ILE 20 3HG1 ILE 20 2.687 3.472 7.874 118 HG21 ILE 20 1HG2 ILE 20 5.292 2.836 4.870 119 HG22 ILE 20 2HG2 ILE 20 5.610 3.669 6.395 120 HG23 ILE 20 3HG2 ILE 20 4.308 4.224 5.340 121 HD11 ILE 20 3HD1 ILE 20 2.628 1.228 8.690 122 HD12 ILE 20 1HD1 ILE 20 3.471 2.235 9.865 123 HD13 ILE 20 2HD1 ILE 20 4.386 1.171 8.796 124 H CYS 21 H CYS 21 2.769 3.804 3.656 125 HA CYS 21 HA CYS 21 2.635 1.795 1.588 126 HB2 CYS 21 2HB CYS 21 2.940 4.788 1.626 127 HB3 CYS 21 3HB CYS 21 3.148 3.878 0.131 128 H TYR 22 H TYR 22 4.346 0.500 1.507 129 HA TYR 22 HA TYR 22 7.033 1.409 1.930 130 HB2 TYR 22 2HB TYR 22 5.743 -1.218 1.302 131 HB3 TYR 22 3HB TYR 22 7.486 -1.036 1.116 132 HD1 TYR 22 HD1 TYR 22 8.911 -0.659 3.048 133 HD2 TYR 22 HD2 TYR 22 4.719 -1.213 3.495 134 HE1 TYR 22 HE1 TYR 22 9.229 -1.052 5.453 135 HE2 TYR 22 HE2 TYR 22 5.024 -1.611 5.905 136 HH TYR 22 HH TYR 22 6.799 -2.338 7.443 137 HA PRO 23 HA PRO 23 7.948 2.443 -2.309 138 HB2 PRO 23 2HB PRO 23 10.678 2.294 -2.219 139 HB3 PRO 23 3HB PRO 23 9.763 3.624 -1.485 140 HG2 PRO 23 2HG PRO 23 10.962 1.224 -0.189 141 HG3 PRO 23 3HG PRO 23 10.924 2.909 0.369 142 HD2 PRO 23 2HD PRO 23 9.223 1.008 1.317 143 HD3 PRO 23 3HD PRO 23 8.797 2.720 1.209 144 H THR 24 H THR 24 6.898 0.144 -2.519 145 HA THR 24 HA THR 24 8.798 -1.882 -3.432 146 HB THR 24 HB THR 24 6.916 -3.421 -3.489 147 HG1 THR 24 HG1 THR 24 5.429 -1.438 -3.981 148 HG21 THR 24 3HG2 THR 24 6.841 -1.748 -0.972 149 HG22 THR 24 1HG2 THR 24 7.990 -3.044 -1.312 150 HG23 THR 24 2HG2 THR 24 6.274 -3.413 -1.128 151 H PHE 25 H PHE 25 8.651 -2.850 -5.500 152 HA PHE 25 HA PHE 25 7.507 -1.056 -7.514 153 HB2 PHE 25 2HB PHE 25 10.007 -2.581 -7.355 154 HB3 PHE 25 3HB PHE 25 9.193 -2.705 -8.907 155 HD1 PHE 25 HD2 PHE 25 10.525 -0.264 -6.445 156 HD2 PHE 25 HD1 PHE 25 9.321 -0.977 -10.466 157 HE1 PHE 25 HE2 PHE 25 11.442 1.923 -7.106 158 HE2 PHE 25 HE1 PHE 25 10.230 1.206 -11.131 159 HZ PHE 25 HZ PHE 25 11.294 2.661 -9.451 160 HA PRO 26 HA PRO 26 7.146 -1.068 -9.718 161 HB2 PRO 26 2HB PRO 26 4.485 -1.088 -10.840 162 HB3 PRO 26 3HB PRO 26 6.028 -1.340 -11.669 163 HG2 PRO 26 2HG PRO 26 4.148 -3.284 -11.343 164 HG3 PRO 26 3HG PRO 26 5.881 -3.597 -11.549 165 HD2 PRO 26 2HD PRO 26 4.246 -3.608 -9.050 166 HD3 PRO 26 3HD PRO 26 5.579 -4.679 -9.535 167 H GLU 27 H GLU 27 4.089 -1.750 -8.042 168 HA GLU 27 HA GLU 27 3.905 1.092 -7.322 169 HB2 GLU 27 2HB GLU 27 1.496 0.665 -6.841 170 HB3 GLU 27 3HB GLU 27 1.939 0.458 -8.525 171 HG2 GLU 27 2HG GLU 27 1.812 -1.911 -6.704 172 HG3 GLU 27 3HG GLU 27 0.338 -1.237 -7.394 173 HA PRO 28 HA PRO 28 4.840 0.119 -3.072 174 HB2 PRO 28 2HB PRO 28 3.364 2.047 -1.775 175 HB3 PRO 28 3HB PRO 28 4.929 2.355 -2.563 176 HG2 PRO 28 2HG PRO 28 2.179 2.879 -3.567 177 HG3 PRO 28 3HG PRO 28 3.638 3.879 -3.704 178 HD2 PRO 28 2HD PRO 28 2.740 2.396 -5.759 179 HD3 PRO 28 3HD PRO 28 4.473 2.654 -5.473 180 H ILE 29 H ILE 29 3.970 -0.724 -1.130 181 HA ILE 29 HA ILE 29 1.146 -1.569 -1.277 182 HB ILE 29 HB ILE 29 3.327 -3.253 -0.037 183 HG12 ILE 29 2HG1 ILE 29 3.925 -3.101 -2.382 184 HG13 ILE 29 3HG1 ILE 29 3.280 -4.701 -2.056 185 HG21 ILE 29 1HG2 ILE 29 1.102 -3.773 0.754 186 HG22 ILE 29 2HG2 ILE 29 1.709 -5.092 -0.246 187 HG23 ILE 29 3HG2 ILE 29 0.526 -3.960 -0.903 188 HD11 ILE 29 3HD1 ILE 29 2.545 -3.797 -4.220 189 HD12 ILE 29 1HD1 ILE 29 1.762 -2.454 -3.385 190 HD13 ILE 29 2HD1 ILE 29 1.188 -4.104 -3.137 191 H CYS 30 H CYS 30 0.076 -1.854 0.735 192 HA CYS 30 HA CYS 30 1.010 -0.042 2.800 193 HB2 CYS 30 2HB CYS 30 -1.583 -1.319 2.065 194 HB3 CYS 30 3HB CYS 30 -1.355 -0.850 3.737 195 H GLY 31 H GLY 31 2.154 -0.752 4.492 196 HA2 GLY 31 2HA GLY 31 1.476 -3.269 5.786 197 HA3 GLY 31 3HA GLY 31 3.087 -3.171 5.108 198 H VAL 32 H VAL 32 2.088 -3.445 7.902 199 HA VAL 32 HA VAL 32 3.040 -0.985 9.152 200 HB VAL 32 HB VAL 32 2.481 -2.303 11.332 201 HG11 VAL 32 1HG1 VAL 32 0.333 -1.389 11.380 202 HG12 VAL 32 2HG1 VAL 32 0.104 -1.601 9.647 203 HG13 VAL 32 3HG1 VAL 32 1.214 -0.368 10.243 204 HG21 VAL 32 3HG2 VAL 32 2.184 -4.505 10.235 205 HG22 VAL 32 1HG2 VAL 32 0.777 -3.864 9.385 206 HG23 VAL 32 2HG2 VAL 32 0.762 -3.996 11.144 Start of MODEL 3 1 H1 PCA 1 HN PCA 1 -12.207 -2.005 1.852 2 HA PCA 1 HA PCA 1 -13.831 -3.007 0.137 3 HB2 PCA 1 1HB PCA 1 -15.770 -0.866 0.444 4 HB3 PCA 1 2HB PCA 1 -15.865 -2.518 0.383 5 HG2 PCA 1 1HG PCA 1 -15.995 -1.021 2.861 6 HG3 PCA 1 2HG PCA 1 -16.002 -2.645 2.535 7 H TRP 2 H TRP 2 -12.896 0.317 0.839 8 HA TRP 2 HA TRP 2 -12.455 0.779 -2.039 9 HB2 TRP 2 2HB TRP 2 -13.227 2.744 0.119 10 HB3 TRP 2 3HB TRP 2 -12.673 3.231 -1.478 11 HD1 TRP 2 HD1 TRP 2 -15.695 1.851 0.348 12 HE1 TRP 2 HE1 TRP 2 -17.715 1.830 -1.243 13 HE3 TRP 2 HE3 TRP 2 -13.303 2.987 -4.037 14 HZ2 TRP 2 HZ2 TRP 2 -18.232 2.239 -3.984 15 HZ3 TRP 2 HZ3 TRP 2 -14.638 3.151 -6.095 16 HH2 TRP 2 HH2 TRP 2 -17.052 2.784 -6.068 17 H CYS 3 H CYS 3 -11.159 1.100 1.197 18 HA CYS 3 HA CYS 3 -8.735 2.408 0.356 19 HB2 CYS 3 2HB CYS 3 -8.072 2.294 2.692 20 HB3 CYS 3 3HB CYS 3 -9.731 2.867 2.569 21 H ALA 4 H ALA 4 -6.609 1.545 0.670 22 HA ALA 4 HA ALA 4 -6.382 -1.202 -0.222 23 HB1 ALA 4 3HB ALA 4 -4.246 0.876 0.276 24 HB2 ALA 4 1HB ALA 4 -5.039 0.565 -1.267 25 HB3 ALA 4 2HB ALA 4 -4.017 -0.674 -0.540 26 H GLU 5 H GLU 5 -6.161 -2.869 1.109 27 HA GLU 5 HA GLU 5 -5.509 -2.420 3.907 28 HB2 GLU 5 2HB GLU 5 -6.290 -4.710 4.276 29 HB3 GLU 5 3HB GLU 5 -7.471 -3.784 3.366 30 HG2 GLU 5 2HG GLU 5 -6.570 -4.875 1.289 31 HG3 GLU 5 3HG GLU 5 -5.624 -5.926 2.337 32 H GLU 6 H GLU 6 -4.477 -5.118 4.369 33 HA GLU 6 HA GLU 6 -1.688 -4.565 3.861 34 HB2 GLU 6 2HB GLU 6 -1.296 -6.635 5.246 35 HB3 GLU 6 3HB GLU 6 -2.160 -5.344 6.059 36 HG2 GLU 6 2HG GLU 6 -4.271 -6.537 5.709 37 HG3 GLU 6 3HG GLU 6 -3.400 -7.832 4.889 38 H GLY 7 H GLY 7 -0.759 -5.090 2.040 39 HA2 GLY 7 2HA GLY 7 0.177 -6.798 0.627 40 HA3 GLY 7 3HA GLY 7 -1.289 -7.739 0.859 41 H GLU 8 H GLU 8 -2.037 -4.507 0.385 42 HA GLU 8 HA GLU 8 -2.550 -4.942 -2.484 43 HB2 GLU 8 2HB GLU 8 -4.177 -3.508 -0.387 44 HB3 GLU 8 3HB GLU 8 -4.421 -3.221 -2.103 45 HG2 GLU 8 2HG GLU 8 -4.560 -5.979 -0.930 46 HG3 GLU 8 3HG GLU 8 -5.950 -4.898 -0.941 47 H SER 9 H SER 9 -2.572 -2.987 -3.822 48 HA SER 9 HA SER 9 -0.302 -1.316 -3.236 49 HB2 SER 9 2HB SER 9 -0.762 -0.366 -5.501 50 HB3 SER 9 3HB SER 9 -0.568 -2.117 -5.489 51 HG SER 9 HG SER 9 -2.753 -0.601 -6.138 52 H CYS 10 H CYS 10 -0.265 0.706 -2.526 53 HA CYS 10 HA CYS 10 -2.828 2.033 -1.996 54 HB2 CYS 10 2HB CYS 10 -1.625 3.360 -0.335 55 HB3 CYS 10 3HB CYS 10 -1.361 1.642 -0.057 56 H GLU 11 H GLU 11 -1.576 1.988 -4.620 57 HA GLU 11 HA GLU 11 -0.541 4.655 -5.085 58 HB2 GLU 11 2HB GLU 11 -0.257 3.937 -7.403 59 HB3 GLU 11 3HB GLU 11 0.422 2.755 -6.296 60 HG2 GLU 11 2HG GLU 11 -0.651 1.284 -7.627 61 HG3 GLU 11 3HG GLU 11 -2.050 1.718 -6.645 62 H VAL 12 H VAL 12 -3.590 3.293 -4.839 63 HA VAL 12 HA VAL 12 -4.789 5.464 -6.417 64 HB VAL 12 HB VAL 12 -5.137 3.268 -7.503 65 HG11 VAL 12 1HG1 VAL 12 -5.286 1.551 -6.028 66 HG12 VAL 12 2HG1 VAL 12 -7.008 1.839 -6.281 67 HG13 VAL 12 3HG1 VAL 12 -6.205 2.488 -4.852 68 HG21 VAL 12 3HG2 VAL 12 -7.638 3.400 -7.696 69 HG22 VAL 12 1HG2 VAL 12 -6.758 4.897 -8.003 70 HG23 VAL 12 2HG2 VAL 12 -7.584 4.661 -6.464 71 H TYR 13 H TYR 13 -4.969 3.422 -3.556 72 HA TYR 13 HA TYR 13 -6.482 5.519 -2.185 73 HB2 TYR 13 2HB TYR 13 -7.226 2.631 -2.426 74 HB3 TYR 13 3HB TYR 13 -7.585 3.487 -0.947 75 HD1 TYR 13 HD2 TYR 13 -8.213 3.471 -4.594 76 HD2 TYR 13 HD1 TYR 13 -9.427 4.969 -0.799 77 HE1 TYR 13 HE2 TYR 13 -10.258 4.371 -5.613 78 HE2 TYR 13 HE1 TYR 13 -11.479 5.870 -1.809 79 HH TYR 13 HH TYR 13 -12.529 5.019 -4.917 80 HA PRO 14 HA PRO 14 -3.490 5.006 1.077 81 HB2 PRO 14 2HB PRO 14 -4.976 5.669 3.270 82 HB3 PRO 14 3HB PRO 14 -4.436 6.868 2.077 83 HG2 PRO 14 2HG PRO 14 -7.098 5.542 2.346 84 HG3 PRO 14 3HG PRO 14 -6.715 7.246 2.017 85 HD2 PRO 14 2HD PRO 14 -7.436 5.533 0.067 86 HD3 PRO 14 3HD PRO 14 -6.292 6.853 -0.209 87 H CYS 15 H CYS 15 -3.509 4.072 3.554 88 HA CYS 15 HA CYS 15 -4.127 1.267 3.268 89 HB2 CYS 15 2HB CYS 15 -2.951 2.694 5.659 90 HB3 CYS 15 3HB CYS 15 -2.939 0.970 5.357 91 H CYS 16 H CYS 16 -5.029 0.187 5.451 92 HA CYS 16 HA CYS 16 -7.521 1.630 6.072 93 HB2 CYS 16 2HB CYS 16 -7.164 -1.359 5.913 94 HB3 CYS 16 3HB CYS 16 -8.679 -0.491 6.142 95 H ASP 17 H ASP 17 -5.461 -0.983 7.406 96 HA ASP 17 HA ASP 17 -6.468 -0.498 10.082 97 HB2 ASP 17 2HB ASP 17 -4.506 -2.487 8.943 98 HB3 ASP 17 3HB ASP 17 -4.842 -2.371 10.667 99 H GLY 18 H GLY 18 -4.512 1.360 8.469 100 HA2 GLY 18 2HA GLY 18 -3.150 3.065 9.340 101 HA3 GLY 18 3HA GLY 18 -2.947 2.124 10.811 102 H LEU 19 H LEU 19 -2.438 0.976 7.532 103 HA LEU 19 HA LEU 19 0.223 0.065 8.157 104 HB2 LEU 19 2HB LEU 19 -1.265 -0.037 5.545 105 HB3 LEU 19 3HB LEU 19 0.155 -0.965 5.956 106 HG LEU 19 HG LEU 19 -2.190 -1.352 7.724 107 HD11 LEU 19 1HD1 LEU 19 -2.156 -2.488 4.931 108 HD12 LEU 19 2HD1 LEU 19 -3.241 -1.215 5.493 109 HD13 LEU 19 3HD1 LEU 19 -3.335 -2.827 6.197 110 HD21 LEU 19 3HD2 LEU 19 -1.294 -3.413 8.051 111 HD22 LEU 19 1HD2 LEU 19 0.165 -2.553 7.565 112 HD23 LEU 19 2HD2 LEU 19 -0.706 -3.544 6.395 113 H ILE 20 H ILE 20 1.956 0.392 6.426 114 HA ILE 20 HA ILE 20 2.055 3.243 5.679 115 HB ILE 20 HB ILE 20 4.331 1.412 6.488 116 HG12 ILE 20 2HG1 ILE 20 4.456 3.542 8.171 117 HG13 ILE 20 3HG1 ILE 20 2.717 3.453 7.899 118 HG21 ILE 20 1HG2 ILE 20 4.365 4.209 5.386 119 HG22 ILE 20 2HG2 ILE 20 5.317 2.808 4.888 120 HG23 ILE 20 3HG2 ILE 20 5.664 3.610 6.423 121 HD11 ILE 20 3HD1 ILE 20 3.501 2.207 9.887 122 HD12 ILE 20 1HD1 ILE 20 4.402 1.138 8.813 123 HD13 ILE 20 2HD1 ILE 20 2.643 1.211 8.713 124 H CYS 21 H CYS 21 2.824 3.813 3.687 125 HA CYS 21 HA CYS 21 2.662 1.820 1.603 126 HB2 CYS 21 2HB CYS 21 3.020 4.808 1.664 127 HB3 CYS 21 3HB CYS 21 3.215 3.905 0.163 128 H TYR 22 H TYR 22 4.353 0.500 1.494 129 HA TYR 22 HA TYR 22 7.053 1.370 1.931 130 HB2 TYR 22 2HB TYR 22 5.727 -1.236 1.299 131 HB3 TYR 22 3HB TYR 22 7.470 -1.079 1.103 132 HD1 TYR 22 HD1 TYR 22 8.913 -0.734 3.026 133 HD2 TYR 22 HD2 TYR 22 4.714 -1.222 3.500 134 HE1 TYR 22 HE1 TYR 22 9.241 -1.138 5.427 135 HE2 TYR 22 HE2 TYR 22 5.028 -1.631 5.906 136 HH TYR 22 HH TYR 22 7.946 -0.993 7.514 137 HA PRO 23 HA PRO 23 7.981 2.413 -2.303 138 HB2 PRO 23 2HB PRO 23 10.708 2.232 -2.210 139 HB3 PRO 23 3HB PRO 23 9.806 3.572 -1.473 140 HG2 PRO 23 2HG PRO 23 10.978 1.155 -0.181 141 HG3 PRO 23 3HG PRO 23 10.957 2.839 0.381 142 HD2 PRO 23 2HD PRO 23 9.234 0.956 1.323 143 HD3 PRO 23 3HD PRO 23 8.826 2.674 1.216 144 H THR 24 H THR 24 6.906 0.131 -2.528 145 HA THR 24 HA THR 24 8.783 -1.917 -3.444 146 HB THR 24 HB THR 24 6.883 -3.432 -3.508 147 HG1 THR 24 HG1 THR 24 5.090 -1.593 -2.437 148 HG21 THR 24 3HG2 THR 24 6.234 -3.422 -1.150 149 HG22 THR 24 1HG2 THR 24 6.812 -1.760 -0.989 150 HG23 THR 24 2HG2 THR 24 7.952 -3.065 -1.325 151 H PHE 25 H PHE 25 8.594 -2.897 -5.515 152 HA PHE 25 HA PHE 25 7.487 -1.073 -7.528 153 HB2 PHE 25 2HB PHE 25 9.962 -2.634 -7.372 154 HB3 PHE 25 3HB PHE 25 9.144 -2.756 -8.921 155 HD1 PHE 25 HD2 PHE 25 10.509 -0.314 -6.474 156 HD2 PHE 25 HD1 PHE 25 9.298 -1.041 -10.493 157 HE1 PHE 25 HE2 PHE 25 11.454 1.855 -7.150 158 HE2 PHE 25 HE1 PHE 25 10.236 1.127 -11.172 159 HZ PHE 25 HZ PHE 25 11.319 2.578 -9.500 160 HA PRO 26 HA PRO 26 7.121 -1.086 -9.738 161 HB2 PRO 26 2HB PRO 26 4.451 -1.059 -10.842 162 HB3 PRO 26 3HB PRO 26 5.985 -1.336 -11.682 163 HG2 PRO 26 2HG PRO 26 4.072 -3.247 -11.342 164 HG3 PRO 26 3HG PRO 26 5.799 -3.591 -11.560 165 HD2 PRO 26 2HD PRO 26 4.180 -3.574 -9.050 166 HD3 PRO 26 3HD PRO 26 5.492 -4.666 -9.543 167 H GLU 27 H GLU 27 4.053 -1.704 -8.053 168 HA GLU 27 HA GLU 27 3.947 1.139 -7.321 169 HB2 GLU 27 2HB GLU 27 1.523 0.774 -6.840 170 HB3 GLU 27 3HB GLU 27 1.961 0.579 -8.527 171 HG2 GLU 27 2HG GLU 27 1.772 -1.812 -6.740 172 HG3 GLU 27 3HG GLU 27 0.315 -1.087 -7.412 173 HA PRO 28 HA PRO 28 4.851 0.134 -3.074 174 HB2 PRO 28 2HB PRO 28 3.388 2.070 -1.770 175 HB3 PRO 28 3HB PRO 28 4.959 2.364 -2.546 176 HG2 PRO 28 2HG PRO 28 2.222 2.928 -3.564 177 HG3 PRO 28 3HG PRO 28 3.692 3.911 -3.685 178 HD2 PRO 28 2HD PRO 28 2.797 2.457 -5.758 179 HD3 PRO 28 3HD PRO 28 4.530 2.684 -5.452 180 H ILE 29 H ILE 29 3.977 -0.721 -1.147 181 HA ILE 29 HA ILE 29 1.144 -1.541 -1.299 182 HB ILE 29 HB ILE 29 3.306 -3.242 -0.048 183 HG12 ILE 29 2HG1 ILE 29 3.932 -3.099 -2.384 184 HG13 ILE 29 3HG1 ILE 29 3.256 -4.687 -2.074 185 HG21 ILE 29 1HG2 ILE 29 1.674 -5.069 -0.284 186 HG22 ILE 29 2HG2 ILE 29 0.507 -3.922 -0.942 187 HG23 ILE 29 3HG2 ILE 29 1.072 -3.749 0.720 188 HD11 ILE 29 3HD1 ILE 29 1.202 -4.080 -3.190 189 HD12 ILE 29 1HD1 ILE 29 2.573 -3.732 -4.246 190 HD13 ILE 29 2HD1 ILE 29 1.761 -2.418 -3.389 191 H CYS 30 H CYS 30 0.073 -1.841 0.722 192 HA CYS 30 HA CYS 30 1.015 -0.028 2.789 193 HB2 CYS 30 2HB CYS 30 -1.587 -1.289 2.051 194 HB3 CYS 30 3HB CYS 30 -1.355 -0.821 3.723 195 H GLY 31 H GLY 31 2.144 -0.747 4.486 196 HA2 GLY 31 2HA GLY 31 1.449 -3.263 5.772 197 HA3 GLY 31 3HA GLY 31 3.060 -3.182 5.091 198 H VAL 32 H VAL 32 2.067 -3.450 7.885 199 HA VAL 32 HA VAL 32 3.055 -1.003 9.137 200 HB VAL 32 HB VAL 32 2.476 -2.313 11.317 201 HG11 VAL 32 1HG1 VAL 32 0.348 -1.362 11.368 202 HG12 VAL 32 2HG1 VAL 32 0.105 -1.584 9.639 203 HG13 VAL 32 3HG1 VAL 32 1.236 -0.362 10.220 204 HG21 VAL 32 3HG2 VAL 32 2.148 -4.511 10.210 205 HG22 VAL 32 1HG2 VAL 32 0.741 -3.847 9.380 206 HG23 VAL 32 2HG2 VAL 32 0.742 -3.985 11.137 Start of MODEL 4 1 H1 PCA 1 HN PCA 1 -15.408 -2.651 0.354 2 HA PCA 1 HA PCA 1 -14.530 -0.672 1.728 3 HB2 PCA 1 1HB PCA 1 -11.893 -1.832 2.080 4 HB3 PCA 1 2HB PCA 1 -12.983 -1.103 3.090 5 HG2 PCA 1 1HG PCA 1 -12.621 -3.980 2.959 6 HG3 PCA 1 2HG PCA 1 -13.654 -3.019 3.828 7 H TRP 2 H TRP 2 -13.294 0.976 0.820 8 HA TRP 2 HA TRP 2 -12.411 0.490 -1.934 9 HB2 TRP 2 2HB TRP 2 -13.211 3.007 -0.475 10 HB3 TRP 2 3HB TRP 2 -12.480 3.027 -2.076 11 HD1 TRP 2 HD1 TRP 2 -15.743 2.323 -0.287 12 HE1 TRP 2 HE1 TRP 2 -17.605 1.943 -2.021 13 HE3 TRP 2 HE3 TRP 2 -12.883 2.098 -4.529 14 HZ2 TRP 2 HZ2 TRP 2 -17.835 1.593 -4.808 15 HZ3 TRP 2 HZ3 TRP 2 -14.008 1.738 -6.688 16 HH2 TRP 2 HH2 TRP 2 -16.433 1.491 -6.822 17 H CYS 3 H CYS 3 -11.155 1.109 1.175 18 HA CYS 3 HA CYS 3 -8.725 2.400 0.334 19 HB2 CYS 3 2HB CYS 3 -8.068 2.287 2.676 20 HB3 CYS 3 3HB CYS 3 -9.723 2.869 2.543 21 H ALA 4 H ALA 4 -6.599 1.529 0.689 22 HA ALA 4 HA ALA 4 -6.372 -1.220 -0.203 23 HB1 ALA 4 3HB ALA 4 -4.261 0.888 0.283 24 HB2 ALA 4 1HB ALA 4 -5.020 0.510 -1.265 25 HB3 ALA 4 2HB ALA 4 -3.986 -0.684 -0.475 26 H GLU 5 H GLU 5 -6.152 -2.883 1.136 27 HA GLU 5 HA GLU 5 -5.504 -2.421 3.933 28 HB2 GLU 5 2HB GLU 5 -6.300 -4.702 4.316 29 HB3 GLU 5 3HB GLU 5 -7.474 -3.777 3.399 30 HG2 GLU 5 2HG GLU 5 -6.573 -4.887 1.330 31 HG3 GLU 5 3HG GLU 5 -5.642 -5.938 2.390 32 H GLU 6 H GLU 6 -4.484 -5.120 4.414 33 HA GLU 6 HA GLU 6 -1.694 -4.587 3.889 34 HB2 GLU 6 2HB GLU 6 -1.307 -6.651 5.285 35 HB3 GLU 6 3HB GLU 6 -2.157 -5.347 6.095 36 HG2 GLU 6 2HG GLU 6 -4.280 -6.528 5.766 37 HG3 GLU 6 3HG GLU 6 -3.422 -7.835 4.951 38 H GLY 7 H GLY 7 -0.781 -5.128 2.064 39 HA2 GLY 7 2HA GLY 7 0.133 -6.855 0.658 40 HA3 GLY 7 3HA GLY 7 -1.343 -7.777 0.895 41 H GLU 8 H GLU 8 -2.031 -4.527 0.419 42 HA GLU 8 HA GLU 8 -2.559 -4.953 -2.448 43 HB2 GLU 8 2HB GLU 8 -4.178 -3.520 -0.346 44 HB3 GLU 8 3HB GLU 8 -4.419 -3.222 -2.060 45 HG2 GLU 8 2HG GLU 8 -4.574 -5.987 -0.905 46 HG3 GLU 8 3HG GLU 8 -5.959 -4.898 -0.906 47 H SER 9 H SER 9 -2.557 -3.004 -3.781 48 HA SER 9 HA SER 9 -0.279 -1.346 -3.182 49 HB2 SER 9 2HB SER 9 -0.692 -0.417 -5.458 50 HB3 SER 9 3HB SER 9 -0.550 -2.172 -5.432 51 HG SER 9 HG SER 9 -2.347 -1.282 -6.686 52 H CYS 10 H CYS 10 -0.233 0.691 -2.499 53 HA CYS 10 HA CYS 10 -2.792 2.032 -1.990 54 HB2 CYS 10 2HB CYS 10 -1.604 3.360 -0.327 55 HB3 CYS 10 3HB CYS 10 -1.327 1.647 -0.041 56 H GLU 11 H GLU 11 -1.572 1.963 -4.610 57 HA GLU 11 HA GLU 11 -0.506 4.616 -5.099 58 HB2 GLU 11 2HB GLU 11 -0.231 3.877 -7.410 59 HB3 GLU 11 3HB GLU 11 0.441 2.698 -6.295 60 HG2 GLU 11 2HG GLU 11 -0.644 1.228 -7.617 61 HG3 GLU 11 3HG GLU 11 -2.036 1.674 -6.630 62 H VAL 12 H VAL 12 -3.566 3.257 -4.861 63 HA VAL 12 HA VAL 12 -4.752 5.435 -6.441 64 HB VAL 12 HB VAL 12 -5.107 3.239 -7.524 65 HG11 VAL 12 1HG1 VAL 12 -6.168 2.464 -4.872 66 HG12 VAL 12 2HG1 VAL 12 -5.277 1.516 -6.062 67 HG13 VAL 12 3HG1 VAL 12 -6.997 1.830 -6.291 68 HG21 VAL 12 3HG2 VAL 12 -7.602 3.383 -7.734 69 HG22 VAL 12 1HG2 VAL 12 -6.721 4.885 -8.020 70 HG23 VAL 12 2HG2 VAL 12 -7.558 4.631 -6.488 71 H TYR 13 H TYR 13 -4.953 3.395 -3.578 72 HA TYR 13 HA TYR 13 -6.464 5.503 -2.218 73 HB2 TYR 13 2HB TYR 13 -7.205 2.611 -2.447 74 HB3 TYR 13 3HB TYR 13 -7.569 3.476 -0.974 75 HD1 TYR 13 HD1 TYR 13 -8.192 3.427 -4.621 76 HD2 TYR 13 HD2 TYR 13 -9.401 4.973 -0.844 77 HE1 TYR 13 HE1 TYR 13 -10.236 4.318 -5.650 78 HE2 TYR 13 HE2 TYR 13 -11.450 5.868 -1.864 79 HH TYR 13 HH TYR 13 -12.500 4.985 -4.966 80 HA PRO 14 HA PRO 14 -3.477 5.000 1.050 81 HB2 PRO 14 2HB PRO 14 -4.970 5.667 3.241 82 HB3 PRO 14 3HB PRO 14 -4.426 6.864 2.050 83 HG2 PRO 14 2HG PRO 14 -7.089 5.545 2.313 84 HG3 PRO 14 3HG PRO 14 -6.701 7.246 1.978 85 HD2 PRO 14 2HD PRO 14 -7.421 5.525 0.034 86 HD3 PRO 14 3HD PRO 14 -6.277 6.843 -0.246 87 H CYS 15 H CYS 15 -3.516 4.074 3.539 88 HA CYS 15 HA CYS 15 -4.137 1.268 3.248 89 HB2 CYS 15 2HB CYS 15 -2.949 2.692 5.634 90 HB3 CYS 15 3HB CYS 15 -2.956 0.966 5.343 91 H CYS 16 H CYS 16 -5.047 0.187 5.419 92 HA CYS 16 HA CYS 16 -7.536 1.633 6.031 93 HB2 CYS 16 2HB CYS 16 -7.170 -1.357 5.898 94 HB3 CYS 16 3HB CYS 16 -8.688 -0.494 6.128 95 H ASP 17 H ASP 17 -5.462 -0.949 7.397 96 HA ASP 17 HA ASP 17 -6.471 -0.444 10.066 97 HB2 ASP 17 2HB ASP 17 -4.471 -2.413 8.957 98 HB3 ASP 17 3HB ASP 17 -4.824 -2.284 10.677 99 H GLY 18 H GLY 18 -4.522 1.401 8.409 100 HA2 GLY 18 2HA GLY 18 -3.188 3.144 9.249 101 HA3 GLY 18 3HA GLY 18 -2.982 2.240 10.742 102 H LEU 19 H LEU 19 -2.453 0.969 7.517 103 HA LEU 19 HA LEU 19 0.210 0.104 8.169 104 HB2 LEU 19 2HB LEU 19 -1.248 -0.033 5.540 105 HB3 LEU 19 3HB LEU 19 0.166 -0.956 5.981 106 HG LEU 19 HG LEU 19 -2.197 -1.315 7.732 107 HD11 LEU 19 1HD1 LEU 19 -3.231 -1.211 5.492 108 HD12 LEU 19 2HD1 LEU 19 -3.330 -2.813 6.217 109 HD13 LEU 19 3HD1 LEU 19 -2.142 -2.492 4.955 110 HD21 LEU 19 3HD2 LEU 19 0.166 -2.525 7.594 111 HD22 LEU 19 1HD2 LEU 19 -0.718 -3.537 6.452 112 HD23 LEU 19 2HD2 LEU 19 -1.296 -3.365 8.107 113 H ILE 20 H ILE 20 2.000 0.426 6.574 114 HA ILE 20 HA ILE 20 2.145 3.256 5.766 115 HB ILE 20 HB ILE 20 4.390 1.352 6.506 116 HG12 ILE 20 2HG1 ILE 20 4.032 3.871 8.001 117 HG13 ILE 20 3HG1 ILE 20 2.731 2.705 8.206 118 HG21 ILE 20 1HG2 ILE 20 5.769 3.527 6.433 119 HG22 ILE 20 2HG2 ILE 20 4.453 4.167 5.443 120 HG23 ILE 20 3HG2 ILE 20 5.361 2.755 4.899 121 HD11 ILE 20 3HD1 ILE 20 5.653 2.193 8.714 122 HD12 ILE 20 1HD1 ILE 20 4.348 1.027 8.926 123 HD13 ILE 20 2HD1 ILE 20 4.414 2.470 9.939 124 H CYS 21 H CYS 21 2.902 3.806 3.754 125 HA CYS 21 HA CYS 21 2.672 1.804 1.679 126 HB2 CYS 21 2HB CYS 21 3.033 4.788 1.730 127 HB3 CYS 21 3HB CYS 21 3.236 3.888 0.228 128 H TYR 22 H TYR 22 4.343 0.476 1.510 129 HA TYR 22 HA TYR 22 7.057 1.307 1.937 130 HB2 TYR 22 2HB TYR 22 5.693 -1.271 1.281 131 HB3 TYR 22 3HB TYR 22 7.434 -1.133 1.065 132 HD1 TYR 22 HD1 TYR 22 8.909 -0.849 2.968 133 HD2 TYR 22 HD2 TYR 22 4.710 -1.263 3.501 134 HE1 TYR 22 HE1 TYR 22 9.264 -1.294 5.360 135 HE2 TYR 22 HE2 TYR 22 5.051 -1.713 5.896 136 HH TYR 22 HH TYR 22 7.998 -1.146 7.470 137 HA PRO 23 HA PRO 23 7.957 2.402 -2.292 138 HB2 PRO 23 2HB PRO 23 10.682 2.228 -2.215 139 HB3 PRO 23 3HB PRO 23 9.784 3.554 -1.454 140 HG2 PRO 23 2HG PRO 23 10.970 1.122 -0.205 141 HG3 PRO 23 3HG PRO 23 10.947 2.796 0.382 142 HD2 PRO 23 2HD PRO 23 9.235 0.891 1.303 143 HD3 PRO 23 3HD PRO 23 8.826 2.610 1.234 144 H THR 24 H THR 24 6.882 0.131 -2.548 145 HA THR 24 HA THR 24 8.752 -1.914 -3.480 146 HB THR 24 HB THR 24 6.854 -3.427 -3.555 147 HG1 THR 24 HG1 THR 24 5.076 -2.347 -4.126 148 HG21 THR 24 3HG2 THR 24 6.745 -1.770 -1.029 149 HG22 THR 24 1HG2 THR 24 7.912 -3.054 -1.361 150 HG23 THR 24 2HG2 THR 24 6.197 -3.440 -1.206 151 H PHE 25 H PHE 25 8.585 -2.857 -5.563 152 HA PHE 25 HA PHE 25 7.491 -1.008 -7.555 153 HB2 PHE 25 2HB PHE 25 9.946 -2.604 -7.412 154 HB3 PHE 25 3HB PHE 25 9.133 -2.683 -8.969 155 HD1 PHE 25 HD2 PHE 25 10.520 -0.311 -6.465 156 HD2 PHE 25 HD1 PHE 25 9.323 -0.939 -10.504 157 HE1 PHE 25 HE2 PHE 25 11.501 1.858 -7.093 158 HE2 PHE 25 HE1 PHE 25 10.297 1.225 -11.135 159 HZ PHE 25 HZ PHE 25 11.390 2.629 -9.430 160 HA PRO 26 HA PRO 26 7.140 -0.980 -9.755 161 HB2 PRO 26 2HB PRO 26 4.503 -0.913 -10.918 162 HB3 PRO 26 3HB PRO 26 6.049 -1.223 -11.724 163 HG2 PRO 26 2HG PRO 26 4.084 -3.094 -11.422 164 HG3 PRO 26 3HG PRO 26 5.805 -3.473 -11.619 165 HD2 PRO 26 2HD PRO 26 4.156 -3.430 -9.130 166 HD3 PRO 26 3HD PRO 26 5.449 -4.549 -9.612 167 H GLU 27 H GLU 27 4.115 -1.640 -8.057 168 HA GLU 27 HA GLU 27 3.941 1.201 -7.322 169 HB2 GLU 27 2HB GLU 27 1.491 0.672 -6.822 170 HB3 GLU 27 3HB GLU 27 1.966 0.735 -8.511 171 HG2 GLU 27 2HG GLU 27 2.213 -1.837 -8.288 172 HG3 GLU 27 3HG GLU 27 1.222 -1.637 -6.843 173 HA PRO 28 HA PRO 28 4.825 0.133 -3.086 174 HB2 PRO 28 2HB PRO 28 3.360 2.055 -1.766 175 HB3 PRO 28 3HB PRO 28 4.935 2.355 -2.536 176 HG2 PRO 28 2HG PRO 28 2.200 2.930 -3.557 177 HG3 PRO 28 3HG PRO 28 3.670 3.917 -3.656 178 HD2 PRO 28 2HD PRO 28 2.788 2.488 -5.752 179 HD3 PRO 28 3HD PRO 28 4.520 2.710 -5.434 180 H ILE 29 H ILE 29 3.951 -0.728 -1.163 181 HA ILE 29 HA ILE 29 1.124 -1.568 -1.318 182 HB ILE 29 HB ILE 29 3.304 -3.243 -0.060 183 HG12 ILE 29 2HG1 ILE 29 3.930 -3.119 -2.393 184 HG13 ILE 29 3HG1 ILE 29 3.249 -4.706 -2.081 185 HG21 ILE 29 1HG2 ILE 29 0.512 -3.965 -0.942 186 HG22 ILE 29 2HG2 ILE 29 1.076 -3.770 0.717 187 HG23 ILE 29 3HG2 ILE 29 1.695 -5.090 -0.275 188 HD11 ILE 29 3HD1 ILE 29 1.189 -4.077 -3.191 189 HD12 ILE 29 1HD1 ILE 29 2.564 -3.770 -4.252 190 HD13 ILE 29 2HD1 ILE 29 1.778 -2.431 -3.413 191 H CYS 30 H CYS 30 0.062 -1.895 0.717 192 HA CYS 30 HA CYS 30 0.989 -0.059 2.773 193 HB2 CYS 30 2HB CYS 30 -1.610 -1.326 2.041 194 HB3 CYS 30 3HB CYS 30 -1.379 -0.851 3.711 195 H GLY 31 H GLY 31 2.111 -0.759 4.472 196 HA2 GLY 31 2HA GLY 31 1.422 -3.255 5.794 197 HA3 GLY 31 3HA GLY 31 3.028 -3.196 5.096 198 H VAL 32 H VAL 32 2.018 -3.377 7.914 199 HA VAL 32 HA VAL 32 3.012 -0.910 9.109 200 HB VAL 32 HB VAL 32 2.501 -2.205 11.316 201 HG11 VAL 32 1HG1 VAL 32 0.339 -1.316 11.380 202 HG12 VAL 32 2HG1 VAL 32 0.099 -1.536 9.651 203 HG13 VAL 32 3HG1 VAL 32 1.204 -0.293 10.235 204 HG21 VAL 32 3HG2 VAL 32 2.202 -4.423 10.234 205 HG22 VAL 32 1HG2 VAL 32 0.762 -3.799 9.430 206 HG23 VAL 32 2HG2 VAL 32 0.807 -3.919 11.187 Start of MODEL 5 1 H1 PCA 1 HN PCA 1 -12.086 -2.427 1.556 2 HA PCA 1 HA PCA 1 -13.803 -3.287 -0.147 3 HB2 PCA 1 1HB PCA 1 -15.673 -1.124 0.368 4 HB3 PCA 1 2HB PCA 1 -15.812 -2.766 0.212 5 HG2 PCA 1 1HG PCA 1 -15.804 -1.420 2.780 6 HG3 PCA 1 2HG PCA 1 -15.866 -3.020 2.356 7 H TRP 2 H TRP 2 -12.757 -0.033 0.710 8 HA TRP 2 HA TRP 2 -12.353 0.559 -2.148 9 HB2 TRP 2 2HB TRP 2 -13.193 2.436 0.064 10 HB3 TRP 2 3HB TRP 2 -12.626 2.988 -1.508 11 HD1 TRP 2 HD1 TRP 2 -15.595 1.241 0.159 12 HE1 TRP 2 HE1 TRP 2 -17.611 1.329 -1.436 13 HE3 TRP 2 HE3 TRP 2 -13.283 3.161 -3.988 14 HZ2 TRP 2 HZ2 TRP 2 -18.154 2.105 -4.091 15 HZ3 TRP 2 HZ3 TRP 2 -14.628 3.545 -6.013 16 HH2 TRP 2 HH2 TRP 2 -17.012 3.026 -6.060 17 H CYS 3 H CYS 3 -11.123 0.880 1.121 18 HA CYS 3 HA CYS 3 -8.700 2.217 0.327 19 HB2 CYS 3 2HB CYS 3 -8.085 2.125 2.678 20 HB3 CYS 3 3HB CYS 3 -9.751 2.666 2.519 21 H ALA 4 H ALA 4 -6.575 1.390 0.733 22 HA ALA 4 HA ALA 4 -6.271 -1.359 -0.153 23 HB1 ALA 4 3HB ALA 4 -3.864 -0.719 -0.331 24 HB2 ALA 4 1HB ALA 4 -4.292 0.882 0.280 25 HB3 ALA 4 2HB ALA 4 -4.948 0.320 -1.257 26 H GLU 5 H GLU 5 -6.123 -2.976 1.239 27 HA GLU 5 HA GLU 5 -5.415 -2.476 4.015 28 HB2 GLU 5 2HB GLU 5 -6.238 -4.738 4.446 29 HB3 GLU 5 3HB GLU 5 -7.410 -3.818 3.518 30 HG2 GLU 5 2HG GLU 5 -6.611 -4.983 1.471 31 HG3 GLU 5 3HG GLU 5 -5.579 -5.977 2.492 32 H GLU 6 H GLU 6 -4.419 -5.222 4.472 33 HA GLU 6 HA GLU 6 -1.633 -4.697 3.938 34 HB2 GLU 6 2HB GLU 6 -1.257 -6.824 5.252 35 HB3 GLU 6 3HB GLU 6 -2.074 -5.535 6.116 36 HG2 GLU 6 2HG GLU 6 -4.220 -6.668 5.772 37 HG3 GLU 6 3HG GLU 6 -3.395 -7.961 4.902 38 H GLY 7 H GLY 7 -0.879 -5.073 1.994 39 HA2 GLY 7 2HA GLY 7 0.058 -6.763 0.519 40 HA3 GLY 7 3HA GLY 7 -1.414 -7.696 0.745 41 H GLU 8 H GLU 8 -2.079 -4.413 0.442 42 HA GLU 8 HA GLU 8 -2.784 -4.730 -2.402 43 HB2 GLU 8 2HB GLU 8 -4.110 -3.137 -0.205 44 HB3 GLU 8 3HB GLU 8 -4.474 -2.890 -1.905 45 HG2 GLU 8 2HG GLU 8 -5.031 -5.378 -1.966 46 HG3 GLU 8 3HG GLU 8 -5.022 -5.292 -0.206 47 H SER 9 H SER 9 -2.648 -2.828 -3.747 48 HA SER 9 HA SER 9 -0.279 -1.271 -3.190 49 HB2 SER 9 2HB SER 9 -0.657 -0.379 -5.497 50 HB3 SER 9 3HB SER 9 -0.553 -2.137 -5.428 51 HG SER 9 HG SER 9 -2.456 -2.185 -6.286 52 H CYS 10 H CYS 10 -0.196 0.751 -2.458 53 HA CYS 10 HA CYS 10 -2.726 2.154 -1.995 54 HB2 CYS 10 2HB CYS 10 -1.533 3.477 -0.347 55 HB3 CYS 10 3HB CYS 10 -1.244 1.768 -0.054 56 H GLU 11 H GLU 11 -1.607 2.041 -4.614 57 HA GLU 11 HA GLU 11 -0.521 4.684 -5.159 58 HB2 GLU 11 2HB GLU 11 -0.213 3.892 -7.441 59 HB3 GLU 11 3HB GLU 11 0.441 2.731 -6.296 60 HG2 GLU 11 2HG GLU 11 -0.630 1.244 -7.614 61 HG3 GLU 11 3HG GLU 11 -2.030 1.702 -6.644 62 H VAL 12 H VAL 12 -3.554 3.292 -4.863 63 HA VAL 12 HA VAL 12 -4.792 5.434 -6.451 64 HB VAL 12 HB VAL 12 -5.096 3.248 -7.564 65 HG11 VAL 12 1HG1 VAL 12 -5.199 1.507 -6.113 66 HG12 VAL 12 2HG1 VAL 12 -6.928 1.755 -6.362 67 HG13 VAL 12 3HG1 VAL 12 -6.142 2.405 -4.924 68 HG21 VAL 12 3HG2 VAL 12 -7.600 3.322 -7.752 69 HG22 VAL 12 1HG2 VAL 12 -6.758 4.845 -8.036 70 HG23 VAL 12 2HG2 VAL 12 -7.574 4.565 -6.500 71 H TYR 13 H TYR 13 -4.984 3.332 -3.620 72 HA TYR 13 HA TYR 13 -6.542 5.396 -2.242 73 HB2 TYR 13 2HB TYR 13 -7.199 2.487 -2.494 74 HB3 TYR 13 3HB TYR 13 -7.591 3.331 -1.016 75 HD1 TYR 13 HD2 TYR 13 -8.195 3.303 -4.668 76 HD2 TYR 13 HD1 TYR 13 -9.473 4.758 -0.877 77 HE1 TYR 13 HE2 TYR 13 -10.261 4.146 -5.696 78 HE2 TYR 13 HE1 TYR 13 -11.546 5.600 -1.897 79 HH TYR 13 HH TYR 13 -12.552 4.727 -5.016 80 HA PRO 14 HA PRO 14 -3.552 4.970 1.032 81 HB2 PRO 14 2HB PRO 14 -5.075 5.597 3.214 82 HB3 PRO 14 3HB PRO 14 -4.556 6.808 2.024 83 HG2 PRO 14 2HG PRO 14 -7.184 5.421 2.279 84 HG3 PRO 14 3HG PRO 14 -6.839 7.130 1.940 85 HD2 PRO 14 2HD PRO 14 -7.505 5.384 -0.001 86 HD3 PRO 14 3HD PRO 14 -6.399 6.734 -0.281 87 H CYS 15 H CYS 15 -3.590 4.054 3.527 88 HA CYS 15 HA CYS 15 -4.138 1.231 3.242 89 HB2 CYS 15 2HB CYS 15 -3.002 2.689 5.633 90 HB3 CYS 15 3HB CYS 15 -2.963 0.964 5.343 91 H CYS 16 H CYS 16 -5.042 0.141 5.412 92 HA CYS 16 HA CYS 16 -7.577 1.526 5.977 93 HB2 CYS 16 2HB CYS 16 -7.100 -1.451 5.914 94 HB3 CYS 16 3HB CYS 16 -8.650 -0.644 6.132 95 H ASP 17 H ASP 17 -5.419 -0.937 7.433 96 HA ASP 17 HA ASP 17 -6.469 -0.367 10.079 97 HB2 ASP 17 2HB ASP 17 -4.451 -2.357 9.045 98 HB3 ASP 17 3HB ASP 17 -4.802 -2.170 10.759 99 H GLY 18 H GLY 18 -4.540 1.444 8.374 100 HA2 GLY 18 2HA GLY 18 -3.217 3.223 9.150 101 HA3 GLY 18 3HA GLY 18 -3.017 2.379 10.679 102 H LEU 19 H LEU 19 -2.447 1.035 7.487 103 HA LEU 19 HA LEU 19 0.201 0.173 8.191 104 HB2 LEU 19 2HB LEU 19 -1.231 0.000 5.550 105 HB3 LEU 19 3HB LEU 19 0.184 -0.914 6.010 106 HG LEU 19 HG LEU 19 -2.209 -1.247 7.735 107 HD11 LEU 19 1HD1 LEU 19 -3.201 -1.218 5.485 108 HD12 LEU 19 2HD1 LEU 19 -3.271 -2.816 6.226 109 HD13 LEU 19 3HD1 LEU 19 -2.068 -2.476 4.984 110 HD21 LEU 19 3HD2 LEU 19 -1.264 -3.228 8.241 111 HD22 LEU 19 1HD2 LEU 19 0.191 -2.452 7.623 112 HD23 LEU 19 2HD2 LEU 19 -0.742 -3.527 6.585 113 H ILE 20 H ILE 20 2.016 0.460 6.621 114 HA ILE 20 HA ILE 20 2.205 3.280 5.796 115 HB ILE 20 HB ILE 20 4.413 1.329 6.527 116 HG12 ILE 20 2HG1 ILE 20 4.098 3.855 8.026 117 HG13 ILE 20 3HG1 ILE 20 2.787 2.699 8.239 118 HG21 ILE 20 1HG2 ILE 20 4.531 4.146 5.475 119 HG22 ILE 20 2HG2 ILE 20 5.407 2.717 4.920 120 HG23 ILE 20 3HG2 ILE 20 5.837 3.475 6.457 121 HD11 ILE 20 3HD1 ILE 20 4.400 1.005 8.943 122 HD12 ILE 20 1HD1 ILE 20 4.473 2.443 9.963 123 HD13 ILE 20 2HD1 ILE 20 5.709 2.169 8.734 124 H CYS 21 H CYS 21 2.979 3.818 3.782 125 HA CYS 21 HA CYS 21 2.704 1.822 1.706 126 HB2 CYS 21 2HB CYS 21 3.127 4.798 1.760 127 HB3 CYS 21 3HB CYS 21 3.317 3.897 0.257 128 H TYR 22 H TYR 22 4.350 0.465 1.513 129 HA TYR 22 HA TYR 22 7.080 1.243 1.951 130 HB2 TYR 22 2HB TYR 22 5.667 -1.306 1.289 131 HB3 TYR 22 3HB TYR 22 7.411 -1.201 1.062 132 HD1 TYR 22 HD1 TYR 22 8.901 -0.958 2.957 133 HD2 TYR 22 HD2 TYR 22 4.698 -1.282 3.516 134 HE1 TYR 22 HE1 TYR 22 9.263 -1.420 5.344 135 HE2 TYR 22 HE2 TYR 22 5.046 -1.748 5.907 136 HH TYR 22 HH TYR 22 6.819 -2.608 7.377 137 HA PRO 23 HA PRO 23 7.998 2.342 -2.273 138 HB2 PRO 23 2HB PRO 23 10.721 2.133 -2.192 139 HB3 PRO 23 3HB PRO 23 9.838 3.468 -1.429 140 HG2 PRO 23 2HG PRO 23 10.990 1.018 -0.186 141 HG3 PRO 23 3HG PRO 23 10.989 2.691 0.406 142 HD2 PRO 23 2HD PRO 23 9.251 0.804 1.317 143 HD3 PRO 23 3HD PRO 23 8.863 2.528 1.254 144 H THR 24 H THR 24 6.894 0.093 -2.545 145 HA THR 24 HA THR 24 8.736 -1.979 -3.476 146 HB THR 24 HB THR 24 6.820 -3.466 -3.555 147 HG1 THR 24 HG1 THR 24 5.047 -1.585 -2.510 148 HG21 THR 24 3HG2 THR 24 7.876 -3.085 -1.354 149 HG22 THR 24 1HG2 THR 24 6.163 -3.483 -1.214 150 HG23 THR 24 2HG2 THR 24 6.699 -1.811 -1.030 151 H PHE 25 H PHE 25 8.558 -2.914 -5.562 152 HA PHE 25 HA PHE 25 7.496 -1.044 -7.551 153 HB2 PHE 25 2HB PHE 25 9.929 -2.675 -7.406 154 HB3 PHE 25 3HB PHE 25 9.118 -2.739 -8.964 155 HD1 PHE 25 HD2 PHE 25 10.535 -0.393 -6.453 156 HD2 PHE 25 HD1 PHE 25 9.333 -0.994 -10.496 157 HE1 PHE 25 HE2 PHE 25 11.545 1.764 -7.074 158 HE2 PHE 25 HE1 PHE 25 10.338 1.160 -11.119 159 HZ PHE 25 HZ PHE 25 11.448 2.543 -9.409 160 HA PRO 26 HA PRO 26 7.148 -1.005 -9.749 161 HB2 PRO 26 2HB PRO 26 4.514 -0.899 -10.915 162 HB3 PRO 26 3HB PRO 26 6.057 -1.227 -11.721 163 HG2 PRO 26 2HG PRO 26 4.067 -3.072 -11.426 164 HG3 PRO 26 3HG PRO 26 5.782 -3.473 -11.625 165 HD2 PRO 26 2HD PRO 26 4.131 -3.417 -9.137 166 HD3 PRO 26 3HD PRO 26 5.410 -4.552 -9.621 167 H GLU 27 H GLU 27 4.110 -1.630 -8.060 168 HA GLU 27 HA GLU 27 3.970 1.211 -7.316 169 HB2 GLU 27 2HB GLU 27 1.515 0.713 -6.824 170 HB3 GLU 27 3HB GLU 27 1.992 0.770 -8.510 171 HG2 GLU 27 2HG GLU 27 2.212 -1.808 -8.276 172 HG3 GLU 27 3HG GLU 27 1.205 -1.589 -6.847 173 HA PRO 28 HA PRO 28 4.839 0.124 -3.081 174 HB2 PRO 28 2HB PRO 28 3.397 2.063 -1.761 175 HB3 PRO 28 3HB PRO 28 4.978 2.343 -2.524 176 HG2 PRO 28 2HG PRO 28 2.254 2.959 -3.552 177 HG3 PRO 28 3HG PRO 28 3.741 3.924 -3.648 178 HD2 PRO 28 2HD PRO 28 2.841 2.512 -5.746 179 HD3 PRO 28 3HD PRO 28 4.575 2.708 -5.425 180 H ILE 29 H ILE 29 3.953 -0.731 -1.165 181 HA ILE 29 HA ILE 29 1.116 -1.536 -1.325 182 HB ILE 29 HB ILE 29 3.275 -3.236 -0.060 183 HG12 ILE 29 2HG1 ILE 29 3.904 -3.128 -2.390 184 HG13 ILE 29 3HG1 ILE 29 3.192 -4.702 -2.080 185 HG21 ILE 29 1HG2 ILE 29 1.041 -3.736 0.719 186 HG22 ILE 29 2HG2 ILE 29 1.644 -5.063 -0.273 187 HG23 ILE 29 3HG2 ILE 29 0.473 -3.926 -0.941 188 HD11 ILE 29 3HD1 ILE 29 2.533 -3.740 -4.254 189 HD12 ILE 29 1HD1 ILE 29 1.762 -2.397 -3.407 190 HD13 ILE 29 2HD1 ILE 29 1.152 -4.039 -3.201 191 H CYS 30 H CYS 30 0.046 -1.852 0.705 192 HA CYS 30 HA CYS 30 0.984 -0.026 2.766 193 HB2 CYS 30 2HB CYS 30 -1.626 -1.257 2.010 194 HB3 CYS 30 3HB CYS 30 -1.402 -0.803 3.688 195 H GLY 31 H GLY 31 2.088 -0.740 4.470 196 HA2 GLY 31 2HA GLY 31 1.358 -3.217 5.801 197 HA3 GLY 31 3HA GLY 31 2.960 -3.200 5.091 198 H VAL 32 H VAL 32 1.978 -3.347 7.917 199 HA VAL 32 HA VAL 32 3.033 -0.896 9.089 200 HB VAL 32 HB VAL 32 2.520 -2.169 11.308 201 HG11 VAL 32 1HG1 VAL 32 0.383 -1.227 11.397 202 HG12 VAL 32 2HG1 VAL 32 0.109 -1.463 9.675 203 HG13 VAL 32 3HG1 VAL 32 1.249 -0.237 10.224 204 HG21 VAL 32 3HG2 VAL 32 0.727 -3.736 9.451 205 HG22 VAL 32 1HG2 VAL 32 0.787 -3.846 11.211 206 HG23 VAL 32 2HG2 VAL 32 2.162 -4.386 10.245 Start of MODEL 6 1 H1 PCA 1 HN PCA 1 -14.592 -3.425 -0.782 2 HA PCA 1 HA PCA 1 -14.121 -1.748 1.100 3 HB2 PCA 1 1HB PCA 1 -11.306 -2.427 1.272 4 HB3 PCA 1 2HB PCA 1 -12.518 -2.221 2.380 5 HG2 PCA 1 1HG PCA 1 -11.585 -4.830 1.520 6 HG3 PCA 1 2HG PCA 1 -12.786 -4.356 2.558 7 H TRP 2 H TRP 2 -13.248 0.292 0.703 8 HA TRP 2 HA TRP 2 -12.473 0.802 -2.042 9 HB2 TRP 2 2HB TRP 2 -12.987 2.799 0.164 10 HB3 TRP 2 3HB TRP 2 -12.897 3.132 -1.562 11 HD1 TRP 2 HD1 TRP 2 -14.965 2.134 -3.072 12 HE1 TRP 2 HE1 TRP 2 -17.441 1.790 -2.457 13 HE3 TRP 2 HE3 TRP 2 -14.537 2.205 2.009 14 HZ2 TRP 2 HZ2 TRP 2 -19.005 1.573 -0.113 15 HZ3 TRP 2 HZ3 TRP 2 -16.569 1.922 3.373 16 HH2 TRP 2 HH2 TRP 2 -18.756 1.611 2.331 17 H CYS 3 H CYS 3 -11.142 1.061 1.189 18 HA CYS 3 HA CYS 3 -8.736 2.387 0.342 19 HB2 CYS 3 2HB CYS 3 -8.057 2.261 2.681 20 HB3 CYS 3 3HB CYS 3 -9.710 2.850 2.555 21 H ALA 4 H ALA 4 -6.598 1.529 0.679 22 HA ALA 4 HA ALA 4 -6.362 -1.215 -0.224 23 HB1 ALA 4 3HB ALA 4 -3.991 -0.673 -0.531 24 HB2 ALA 4 1HB ALA 4 -4.243 0.883 0.265 25 HB3 ALA 4 2HB ALA 4 -5.026 0.546 -1.278 26 H GLU 5 H GLU 5 -6.156 -2.875 1.117 27 HA GLU 5 HA GLU 5 -5.491 -2.425 3.910 28 HB2 GLU 5 2HB GLU 5 -6.270 -4.715 4.280 29 HB3 GLU 5 3HB GLU 5 -7.453 -3.791 3.369 30 HG2 GLU 5 2HG GLU 5 -6.561 -4.884 1.294 31 HG3 GLU 5 3HG GLU 5 -5.601 -5.927 2.336 32 H GLU 6 H GLU 6 -4.456 -5.129 4.363 33 HA GLU 6 HA GLU 6 -1.669 -4.573 3.848 34 HB2 GLU 6 2HB GLU 6 -1.271 -6.640 5.234 35 HB3 GLU 6 3HB GLU 6 -2.132 -5.349 6.049 36 HG2 GLU 6 2HG GLU 6 -4.243 -6.544 5.708 37 HG3 GLU 6 3HG GLU 6 -3.376 -7.840 4.887 38 H GLY 7 H GLY 7 -0.739 -5.106 2.030 39 HA2 GLY 7 2HA GLY 7 0.185 -6.821 0.618 40 HA3 GLY 7 3HA GLY 7 -1.290 -7.749 0.844 41 H GLU 8 H GLU 8 -2.040 -4.525 0.389 42 HA GLU 8 HA GLU 8 -2.538 -4.936 -2.487 43 HB2 GLU 8 2HB GLU 8 -4.166 -3.508 -0.386 44 HB3 GLU 8 3HB GLU 8 -4.406 -3.215 -2.101 45 HG2 GLU 8 2HG GLU 8 -4.550 -5.978 -0.943 46 HG3 GLU 8 3HG GLU 8 -5.939 -4.894 -0.942 47 H SER 9 H SER 9 -2.547 -2.978 -3.815 48 HA SER 9 HA SER 9 -0.275 -1.314 -3.214 49 HB2 SER 9 2HB SER 9 -0.724 -0.358 -5.479 50 HB3 SER 9 3HB SER 9 -0.530 -2.108 -5.472 51 HG SER 9 HG SER 9 -2.329 -1.476 -6.721 52 H CYS 10 H CYS 10 -0.232 0.714 -2.512 53 HA CYS 10 HA CYS 10 -2.797 2.044 -1.988 54 HB2 CYS 10 2HB CYS 10 -1.611 3.360 -0.315 55 HB3 CYS 10 3HB CYS 10 -1.324 1.646 -0.046 56 H GLU 11 H GLU 11 -1.587 1.999 -4.611 57 HA GLU 11 HA GLU 11 -0.529 4.660 -5.081 58 HB2 GLU 11 2HB GLU 11 -0.251 3.939 -7.397 59 HB3 GLU 11 3HB GLU 11 0.428 2.759 -6.291 60 HG2 GLU 11 2HG GLU 11 -0.648 1.288 -7.619 61 HG3 GLU 11 3HG GLU 11 -2.044 1.721 -6.631 62 H VAL 12 H VAL 12 -3.582 3.285 -4.854 63 HA VAL 12 HA VAL 12 -4.779 5.465 -6.422 64 HB VAL 12 HB VAL 12 -5.126 3.273 -7.513 65 HG11 VAL 12 1HG1 VAL 12 -7.004 1.845 -6.291 66 HG12 VAL 12 2HG1 VAL 12 -6.187 2.484 -4.863 67 HG13 VAL 12 3HG1 VAL 12 -5.282 1.548 -6.050 68 HG21 VAL 12 3HG2 VAL 12 -6.746 4.907 -8.007 69 HG22 VAL 12 1HG2 VAL 12 -7.577 4.659 -6.471 70 HG23 VAL 12 2HG2 VAL 12 -7.624 3.406 -7.712 71 H TYR 13 H TYR 13 -4.966 3.417 -3.566 72 HA TYR 13 HA TYR 13 -6.484 5.511 -2.196 73 HB2 TYR 13 2HB TYR 13 -7.215 2.619 -2.436 74 HB3 TYR 13 3HB TYR 13 -7.577 3.474 -0.958 75 HD1 TYR 13 HD2 TYR 13 -8.204 3.455 -4.605 76 HD2 TYR 13 HD1 TYR 13 -9.425 4.948 -0.810 77 HE1 TYR 13 HE2 TYR 13 -10.254 4.343 -5.624 78 HE2 TYR 13 HE1 TYR 13 -11.481 5.838 -1.819 79 HH TYR 13 HH TYR 13 -12.525 4.982 -4.932 80 HA PRO 14 HA PRO 14 -3.492 5.007 1.068 81 HB2 PRO 14 2HB PRO 14 -4.985 5.659 3.262 82 HB3 PRO 14 3HB PRO 14 -4.449 6.863 2.075 83 HG2 PRO 14 2HG PRO 14 -7.105 5.529 2.338 84 HG3 PRO 14 3HG PRO 14 -6.727 7.233 2.010 85 HD2 PRO 14 2HD PRO 14 -7.442 5.517 0.059 86 HD3 PRO 14 3HD PRO 14 -6.304 6.843 -0.216 87 H CYS 15 H CYS 15 -3.529 4.072 3.554 88 HA CYS 15 HA CYS 15 -4.135 1.263 3.250 89 HB2 CYS 15 2HB CYS 15 -2.959 2.684 5.643 90 HB3 CYS 15 3HB CYS 15 -2.957 0.959 5.346 91 H CYS 16 H CYS 16 -5.042 0.170 5.418 92 HA CYS 16 HA CYS 16 -7.543 1.597 6.027 93 HB2 CYS 16 2HB CYS 16 -7.152 -1.389 5.885 94 HB3 CYS 16 3HB CYS 16 -8.676 -0.542 6.125 95 H ASP 17 H ASP 17 -5.445 -0.966 7.393 96 HA ASP 17 HA ASP 17 -6.464 -0.469 10.062 97 HB2 ASP 17 2HB ASP 17 -4.463 -2.435 8.950 98 HB3 ASP 17 3HB ASP 17 -4.806 -2.305 10.671 99 H GLY 18 H GLY 18 -4.530 1.390 8.412 100 HA2 GLY 18 2HA GLY 18 -3.196 3.133 9.250 101 HA3 GLY 18 3HA GLY 18 -2.990 2.230 10.743 102 H LEU 19 H LEU 19 -2.452 0.965 7.517 103 HA LEU 19 HA LEU 19 0.212 0.106 8.171 104 HB2 LEU 19 2HB LEU 19 -1.246 -0.033 5.543 105 HB3 LEU 19 3HB LEU 19 0.172 -0.952 5.982 106 HG LEU 19 HG LEU 19 -2.193 -1.319 7.730 107 HD11 LEU 19 1HD1 LEU 19 -3.318 -2.822 6.214 108 HD12 LEU 19 2HD1 LEU 19 -2.128 -2.500 4.954 109 HD13 LEU 19 3HD1 LEU 19 -3.221 -1.220 5.487 110 HD21 LEU 19 3HD2 LEU 19 -1.286 -3.364 8.109 111 HD22 LEU 19 1HD2 LEU 19 0.175 -2.523 7.596 112 HD23 LEU 19 2HD2 LEU 19 -0.707 -3.540 6.454 113 H ILE 20 H ILE 20 2.002 0.432 6.575 114 HA ILE 20 HA ILE 20 2.141 3.263 5.772 115 HB ILE 20 HB ILE 20 4.392 1.364 6.508 116 HG12 ILE 20 2HG1 ILE 20 4.024 3.878 8.010 117 HG13 ILE 20 3HG1 ILE 20 2.729 2.705 8.213 118 HG21 ILE 20 1HG2 ILE 20 4.439 4.171 5.433 119 HG22 ILE 20 2HG2 ILE 20 5.376 2.766 4.919 120 HG23 ILE 20 3HG2 ILE 20 5.750 3.564 6.450 121 HD11 ILE 20 3HD1 ILE 20 4.357 1.032 8.925 122 HD12 ILE 20 1HD1 ILE 20 4.413 2.469 9.945 123 HD13 ILE 20 2HD1 ILE 20 5.655 2.209 8.720 124 H CYS 21 H CYS 21 2.894 3.818 3.759 125 HA CYS 21 HA CYS 21 2.669 1.817 1.684 126 HB2 CYS 21 2HB CYS 21 3.021 4.801 1.737 127 HB3 CYS 21 3HB CYS 21 3.227 3.904 0.234 128 H TYR 22 H TYR 22 4.346 0.494 1.509 129 HA TYR 22 HA TYR 22 7.057 1.341 1.935 130 HB2 TYR 22 2HB TYR 22 5.709 -1.250 1.290 131 HB3 TYR 22 3HB TYR 22 7.451 -1.101 1.079 132 HD1 TYR 22 HD2 TYR 22 8.915 -0.781 2.992 133 HD2 TYR 22 HD1 TYR 22 4.719 -1.254 3.505 134 HE1 TYR 22 HE2 TYR 22 9.264 -1.213 5.387 135 HE2 TYR 22 HE1 TYR 22 5.055 -1.688 5.902 136 HH TYR 22 HH TYR 22 7.992 -1.081 7.488 137 HA PRO 23 HA PRO 23 7.949 2.412 -2.302 138 HB2 PRO 23 2HB PRO 23 10.675 2.247 -2.227 139 HB3 PRO 23 3HB PRO 23 9.774 3.575 -1.473 140 HG2 PRO 23 2HG PRO 23 10.967 1.153 -0.212 141 HG3 PRO 23 3HG PRO 23 10.942 2.832 0.366 142 HD2 PRO 23 2HD PRO 23 9.235 0.927 1.301 143 HD3 PRO 23 3HD PRO 23 8.822 2.646 1.220 144 H THR 24 H THR 24 6.881 0.131 -2.536 145 HA THR 24 HA THR 24 8.760 -1.913 -3.457 146 HB THR 24 HB THR 24 6.865 -3.431 -3.521 147 HG1 THR 24 HG1 THR 24 4.987 -2.547 -3.934 148 HG21 THR 24 3HG2 THR 24 7.932 -3.032 -1.330 149 HG22 THR 24 1HG2 THR 24 6.223 -3.440 -1.171 150 HG23 THR 24 2HG2 THR 24 6.748 -1.763 -1.002 151 H PHE 25 H PHE 25 8.570 -2.890 -5.530 152 HA PHE 25 HA PHE 25 7.461 -1.066 -7.539 153 HB2 PHE 25 2HB PHE 25 9.940 -2.621 -7.385 154 HB3 PHE 25 3HB PHE 25 9.123 -2.743 -8.936 155 HD1 PHE 25 HD2 PHE 25 10.483 -0.303 -6.484 156 HD2 PHE 25 HD1 PHE 25 9.271 -1.024 -10.503 157 HE1 PHE 25 HE2 PHE 25 11.423 1.870 -7.157 158 HE2 PHE 25 HE1 PHE 25 10.205 1.146 -11.179 159 HZ PHE 25 HZ PHE 25 11.284 2.597 -9.507 160 HA PRO 26 HA PRO 26 7.096 -1.076 -9.750 161 HB2 PRO 26 2HB PRO 26 4.424 -1.052 -10.850 162 HB3 PRO 26 3HB PRO 26 5.957 -1.323 -11.692 163 HG2 PRO 26 2HG PRO 26 4.049 -3.240 -11.353 164 HG3 PRO 26 3HG PRO 26 5.775 -3.579 -11.577 165 HD2 PRO 26 2HD PRO 26 4.162 -3.574 -9.065 166 HD3 PRO 26 3HD PRO 26 5.477 -4.660 -9.562 167 H GLU 27 H GLU 27 4.028 -1.700 -8.064 168 HA GLU 27 HA GLU 27 3.922 1.140 -7.325 169 HB2 GLU 27 2HB GLU 27 1.497 0.761 -6.833 170 HB3 GLU 27 3HB GLU 27 1.934 0.598 -8.524 171 HG2 GLU 27 2HG GLU 27 1.765 -1.830 -6.788 172 HG3 GLU 27 3HG GLU 27 0.296 -1.096 -7.427 173 HA PRO 28 HA PRO 28 4.828 0.133 -3.080 174 HB2 PRO 28 2HB PRO 28 3.361 2.063 -1.774 175 HB3 PRO 28 3HB PRO 28 4.932 2.362 -2.549 176 HG2 PRO 28 2HG PRO 28 2.193 2.918 -3.568 177 HG3 PRO 28 3HG PRO 28 3.661 3.907 -3.686 178 HD2 PRO 28 2HD PRO 28 2.771 2.453 -5.761 179 HD3 PRO 28 3HD PRO 28 4.503 2.684 -5.454 180 H ILE 29 H ILE 29 3.962 -0.735 -1.157 181 HA ILE 29 HA ILE 29 1.132 -1.564 -1.307 182 HB ILE 29 HB ILE 29 3.302 -3.249 -0.048 183 HG12 ILE 29 2HG1 ILE 29 3.933 -3.117 -2.379 184 HG13 ILE 29 3HG1 ILE 29 3.253 -4.705 -2.072 185 HG21 ILE 29 1HG2 ILE 29 0.508 -3.950 -0.941 186 HG22 ILE 29 2HG2 ILE 29 1.070 -3.768 0.720 187 HG23 ILE 29 3HG2 ILE 29 1.681 -5.087 -0.278 188 HD11 ILE 29 3HD1 ILE 29 1.202 -4.085 -3.195 189 HD12 ILE 29 1HD1 ILE 29 2.578 -3.747 -4.245 190 HD13 ILE 29 2HD1 ILE 29 1.773 -2.428 -3.392 191 H CYS 30 H CYS 30 0.066 -1.878 0.720 192 HA CYS 30 HA CYS 30 0.995 -0.046 2.778 193 HB2 CYS 30 2HB CYS 30 -1.604 -1.313 2.038 194 HB3 CYS 30 3HB CYS 30 -1.377 -0.845 3.711 195 H GLY 31 H GLY 31 2.118 -0.749 4.478 196 HA2 GLY 31 2HA GLY 31 1.428 -3.244 5.798 197 HA3 GLY 31 3HA GLY 31 3.036 -3.179 5.104 198 H VAL 32 H VAL 32 2.013 -3.362 7.921 199 HA VAL 32 HA VAL 32 2.998 -0.896 9.119 200 HB VAL 32 HB VAL 32 2.487 -2.191 11.324 201 HG11 VAL 32 1HG1 VAL 32 1.183 -0.288 10.245 202 HG12 VAL 32 2HG1 VAL 32 0.319 -1.317 11.383 203 HG13 VAL 32 3HG1 VAL 32 0.087 -1.536 9.651 204 HG21 VAL 32 3HG2 VAL 32 0.790 -3.909 11.188 205 HG22 VAL 32 1HG2 VAL 32 2.206 -4.412 10.261 206 HG23 VAL 32 2HG2 VAL 32 0.775 -3.803 9.427 Start of MODEL 7 1 H1 PCA 1 HN PCA 1 -15.357 -2.934 0.178 2 HA PCA 1 HA PCA 1 -14.405 -1.066 1.655 3 HB2 PCA 1 1HB PCA 1 -11.778 -2.285 1.843 4 HB3 PCA 1 2HB PCA 1 -12.824 -1.611 2.935 5 HG2 PCA 1 1HG PCA 1 -12.514 -4.477 2.598 6 HG3 PCA 1 2HG PCA 1 -13.505 -3.564 3.563 7 H TRP 2 H TRP 2 -13.173 0.624 0.824 8 HA TRP 2 HA TRP 2 -12.327 0.290 -1.971 9 HB2 TRP 2 2HB TRP 2 -13.191 2.721 -0.404 10 HB3 TRP 2 3HB TRP 2 -12.471 2.825 -2.008 11 HD1 TRP 2 HD1 TRP 2 -15.705 1.984 -0.230 12 HE1 TRP 2 HE1 TRP 2 -17.565 1.612 -1.967 13 HE3 TRP 2 HE3 TRP 2 -12.860 1.950 -4.491 14 HZ2 TRP 2 HZ2 TRP 2 -17.801 1.339 -4.764 15 HZ3 TRP 2 HZ3 TRP 2 -13.987 1.626 -6.653 16 HH2 TRP 2 HH2 TRP 2 -16.407 1.327 -6.784 17 H CYS 3 H CYS 3 -11.104 0.886 1.174 18 HA CYS 3 HA CYS 3 -8.692 2.225 0.354 19 HB2 CYS 3 2HB CYS 3 -8.053 2.129 2.702 20 HB3 CYS 3 3HB CYS 3 -9.714 2.689 2.549 21 H ALA 4 H ALA 4 -6.561 1.396 0.732 22 HA ALA 4 HA ALA 4 -6.273 -1.357 -0.147 23 HB1 ALA 4 3HB ALA 4 -4.948 0.274 -1.282 24 HB2 ALA 4 1HB ALA 4 -3.849 -0.707 -0.311 25 HB3 ALA 4 2HB ALA 4 -4.315 0.908 0.235 26 H GLU 5 H GLU 5 -6.127 -2.970 1.250 27 HA GLU 5 HA GLU 5 -5.395 -2.472 4.017 28 HB2 GLU 5 2HB GLU 5 -6.218 -4.730 4.457 29 HB3 GLU 5 3HB GLU 5 -7.393 -3.810 3.535 30 HG2 GLU 5 2HG GLU 5 -6.623 -4.979 1.486 31 HG3 GLU 5 3HG GLU 5 -5.566 -5.966 2.490 32 H GLU 6 H GLU 6 -4.404 -5.223 4.465 33 HA GLU 6 HA GLU 6 -1.618 -4.702 3.929 34 HB2 GLU 6 2HB GLU 6 -1.242 -6.832 5.238 35 HB3 GLU 6 3HB GLU 6 -2.059 -5.545 6.105 36 HG2 GLU 6 2HG GLU 6 -4.205 -6.676 5.760 37 HG3 GLU 6 3HG GLU 6 -3.379 -7.966 4.886 38 H GLY 7 H GLY 7 -0.859 -5.079 1.987 39 HA2 GLY 7 2HA GLY 7 0.074 -6.761 0.506 40 HA3 GLY 7 3HA GLY 7 -1.391 -7.702 0.737 41 H GLU 8 H GLU 8 -2.077 -4.423 0.432 42 HA GLU 8 HA GLU 8 -2.800 -4.755 -2.407 43 HB2 GLU 8 2HB GLU 8 -4.102 -3.144 -0.209 44 HB3 GLU 8 3HB GLU 8 -4.481 -2.908 -1.906 45 HG2 GLU 8 2HG GLU 8 -5.039 -5.401 -1.940 46 HG3 GLU 8 3HG GLU 8 -5.026 -5.292 -0.181 47 H SER 9 H SER 9 -2.677 -2.858 -3.764 48 HA SER 9 HA SER 9 -0.304 -1.294 -3.233 49 HB2 SER 9 2HB SER 9 -0.666 -0.435 -5.538 50 HB3 SER 9 3HB SER 9 -0.623 -2.194 -5.465 51 HG SER 9 HG SER 9 -3.129 -1.081 -5.172 52 H CYS 10 H CYS 10 -0.203 0.789 -2.631 53 HA CYS 10 HA CYS 10 -2.755 2.155 -2.126 54 HB2 CYS 10 2HB CYS 10 -1.586 3.470 -0.451 55 HB3 CYS 10 3HB CYS 10 -1.311 1.758 -0.163 56 H GLU 11 H GLU 11 -1.755 2.117 -4.741 57 HA GLU 11 HA GLU 11 -0.590 4.741 -5.226 58 HB2 GLU 11 2HB GLU 11 -0.377 4.034 -7.554 59 HB3 GLU 11 3HB GLU 11 0.314 2.838 -6.468 60 HG2 GLU 11 2HG GLU 11 -1.284 1.263 -6.963 61 HG3 GLU 11 3HG GLU 11 -2.495 2.468 -7.397 62 H VAL 12 H VAL 12 -3.653 3.418 -4.912 63 HA VAL 12 HA VAL 12 -4.863 5.669 -6.366 64 HB VAL 12 HB VAL 12 -5.276 3.581 -7.605 65 HG11 VAL 12 1HG1 VAL 12 -7.080 2.036 -6.423 66 HG12 VAL 12 2HG1 VAL 12 -6.212 2.569 -4.983 67 HG13 VAL 12 3HG1 VAL 12 -5.348 1.744 -6.277 68 HG21 VAL 12 3HG2 VAL 12 -7.710 4.813 -6.335 69 HG22 VAL 12 1HG2 VAL 12 -7.769 3.712 -7.711 70 HG23 VAL 12 2HG2 VAL 12 -6.937 5.259 -7.855 71 H TYR 13 H TYR 13 -5.066 3.425 -3.646 72 HA TYR 13 HA TYR 13 -6.577 5.451 -2.158 73 HB2 TYR 13 2HB TYR 13 -7.222 2.546 -2.481 74 HB3 TYR 13 3HB TYR 13 -7.589 3.345 -0.972 75 HD1 TYR 13 HD2 TYR 13 -8.282 3.384 -4.607 76 HD2 TYR 13 HD1 TYR 13 -9.458 4.796 -0.765 77 HE1 TYR 13 HE2 TYR 13 -10.371 4.249 -5.569 78 HE2 TYR 13 HE1 TYR 13 -11.549 5.663 -1.720 79 HH TYR 13 HH TYR 13 -12.641 4.833 -4.822 80 HA PRO 14 HA PRO 14 -3.521 4.951 1.042 81 HB2 PRO 14 2HB PRO 14 -4.995 5.571 3.253 82 HB3 PRO 14 3HB PRO 14 -4.501 6.790 2.061 83 HG2 PRO 14 2HG PRO 14 -7.124 5.399 2.360 84 HG3 PRO 14 3HG PRO 14 -6.788 7.113 2.035 85 HD2 PRO 14 2HD PRO 14 -7.492 5.386 0.088 86 HD3 PRO 14 3HD PRO 14 -6.394 6.743 -0.200 87 H CYS 15 H CYS 15 -3.606 4.045 3.570 88 HA CYS 15 HA CYS 15 -4.136 1.216 3.264 89 HB2 CYS 15 2HB CYS 15 -2.999 2.669 5.658 90 HB3 CYS 15 3HB CYS 15 -2.958 0.945 5.362 91 H CYS 16 H CYS 16 -5.035 0.122 5.435 92 HA CYS 16 HA CYS 16 -7.565 1.508 6.016 93 HB2 CYS 16 2HB CYS 16 -7.098 -1.471 5.928 94 HB3 CYS 16 3HB CYS 16 -8.644 -0.660 6.158 95 H ASP 17 H ASP 17 -5.406 -0.972 7.441 96 HA ASP 17 HA ASP 17 -6.447 -0.432 10.097 97 HB2 ASP 17 2HB ASP 17 -4.421 -2.402 9.035 98 HB3 ASP 17 3HB ASP 17 -4.772 -2.236 10.752 99 H GLY 18 H GLY 18 -4.533 1.409 8.405 100 HA2 GLY 18 2HA GLY 18 -3.215 3.183 9.197 101 HA3 GLY 18 3HA GLY 18 -3.005 2.324 10.716 102 H LEU 19 H LEU 19 -2.444 1.004 7.513 103 HA LEU 19 HA LEU 19 0.217 0.162 8.197 104 HB2 LEU 19 2HB LEU 19 -1.225 -0.017 5.561 105 HB3 LEU 19 3HB LEU 19 0.194 -0.925 6.018 106 HG LEU 19 HG LEU 19 -2.190 -1.272 7.751 107 HD11 LEU 19 1HD1 LEU 19 -3.196 -1.239 5.509 108 HD12 LEU 19 2HD1 LEU 19 -3.255 -2.839 6.243 109 HD13 LEU 19 3HD1 LEU 19 -2.062 -2.488 4.994 110 HD21 LEU 19 3HD2 LEU 19 -0.711 -3.536 6.576 111 HD22 LEU 19 1HD2 LEU 19 -1.243 -3.264 8.233 112 HD23 LEU 19 2HD2 LEU 19 0.210 -2.468 7.633 113 H ILE 20 H ILE 20 2.005 0.457 6.571 114 HA ILE 20 HA ILE 20 2.156 3.285 5.755 115 HB ILE 20 HB ILE 20 4.398 1.379 6.496 116 HG12 ILE 20 2HG1 ILE 20 4.039 3.904 7.988 117 HG13 ILE 20 3HG1 ILE 20 2.745 2.730 8.201 118 HG21 ILE 20 1HG2 ILE 20 5.778 3.555 6.418 119 HG22 ILE 20 2HG2 ILE 20 4.462 4.189 5.425 120 HG23 ILE 20 3HG2 ILE 20 5.371 2.775 4.888 121 HD11 ILE 20 3HD1 ILE 20 5.673 2.241 8.701 122 HD12 ILE 20 1HD1 ILE 20 4.379 1.062 8.917 123 HD13 ILE 20 2HD1 ILE 20 4.434 2.507 9.929 124 H CYS 21 H CYS 21 2.913 3.823 3.737 125 HA CYS 21 HA CYS 21 2.676 1.808 1.675 126 HB2 CYS 21 2HB CYS 21 3.048 4.792 1.706 127 HB3 CYS 21 3HB CYS 21 3.246 3.882 0.210 128 H TYR 22 H TYR 22 4.349 0.475 1.519 129 HA TYR 22 HA TYR 22 7.062 1.308 1.942 130 HB2 TYR 22 2HB TYR 22 5.702 -1.275 1.297 131 HB3 TYR 22 3HB TYR 22 7.446 -1.136 1.090 132 HD1 TYR 22 HD1 TYR 22 8.907 -0.832 3.002 133 HD2 TYR 22 HD2 TYR 22 4.707 -1.263 3.510 134 HE1 TYR 22 HE1 TYR 22 9.249 -1.265 5.398 135 HE2 TYR 22 HE2 TYR 22 5.035 -1.701 5.907 136 HH TYR 22 HH TYR 22 6.813 -2.505 7.407 137 HA PRO 23 HA PRO 23 7.970 2.371 -2.293 138 HB2 PRO 23 2HB PRO 23 10.695 2.196 -2.210 139 HB3 PRO 23 3HB PRO 23 9.796 3.528 -1.460 140 HG2 PRO 23 2HG PRO 23 10.980 1.106 -0.193 141 HG3 PRO 23 3HG PRO 23 10.955 2.785 0.384 142 HD2 PRO 23 2HD PRO 23 9.243 0.881 1.312 143 HD3 PRO 23 3HD PRO 23 8.834 2.601 1.235 144 H THR 24 H THR 24 6.894 0.093 -2.527 145 HA THR 24 HA THR 24 8.768 -1.961 -3.431 146 HB THR 24 HB THR 24 6.868 -3.473 -3.502 147 HG1 THR 24 HG1 THR 24 5.079 -1.607 -2.458 148 HG21 THR 24 3HG2 THR 24 6.221 -3.480 -1.156 149 HG22 THR 24 1HG2 THR 24 6.745 -1.803 -0.987 150 HG23 THR 24 2HG2 THR 24 7.931 -3.071 -1.309 151 H PHE 25 H PHE 25 8.641 -2.908 -5.502 152 HA PHE 25 HA PHE 25 7.546 -1.086 -7.519 153 HB2 PHE 25 2HB PHE 25 10.007 -2.676 -7.344 154 HB3 PHE 25 3HB PHE 25 9.209 -2.761 -8.907 155 HD1 PHE 25 HD2 PHE 25 10.571 -0.379 -6.402 156 HD2 PHE 25 HD1 PHE 25 9.400 -1.021 -10.446 157 HE1 PHE 25 HE2 PHE 25 11.551 1.790 -7.027 158 HE2 PHE 25 HE1 PHE 25 10.372 1.146 -11.076 159 HZ PHE 25 HZ PHE 25 11.450 2.556 -9.366 160 HA PRO 26 HA PRO 26 7.212 -1.071 -9.713 161 HB2 PRO 26 2HB PRO 26 4.588 -1.031 -10.905 162 HB3 PRO 26 3HB PRO 26 6.144 -1.334 -11.692 163 HG2 PRO 26 2HG PRO 26 4.189 -3.218 -11.402 164 HG3 PRO 26 3HG PRO 26 5.916 -3.585 -11.575 165 HD2 PRO 26 2HD PRO 26 4.236 -3.535 -9.105 166 HD3 PRO 26 3HD PRO 26 5.540 -4.653 -9.566 167 H GLU 27 H GLU 27 4.185 -1.748 -8.028 168 HA GLU 27 HA GLU 27 3.959 1.100 -7.337 169 HB2 GLU 27 2HB GLU 27 1.527 0.574 -6.863 170 HB3 GLU 27 3HB GLU 27 2.009 0.526 -8.548 171 HG2 GLU 27 2HG GLU 27 2.275 -2.023 -8.148 172 HG3 GLU 27 3HG GLU 27 1.270 -1.733 -6.729 173 HA PRO 28 HA PRO 28 4.843 0.099 -3.078 174 HB2 PRO 28 2HB PRO 28 3.379 2.041 -1.793 175 HB3 PRO 28 3HB PRO 28 4.953 2.331 -2.566 176 HG2 PRO 28 2HG PRO 28 2.220 2.890 -3.598 177 HG3 PRO 28 3HG PRO 28 3.691 3.873 -3.715 178 HD2 PRO 28 2HD PRO 28 2.800 2.406 -5.783 179 HD3 PRO 28 3HD PRO 28 4.533 2.643 -5.477 180 H ILE 29 H ILE 29 3.950 -0.726 -1.141 181 HA ILE 29 HA ILE 29 1.118 -1.547 -1.306 182 HB ILE 29 HB ILE 29 3.280 -3.245 -0.047 183 HG12 ILE 29 2HG1 ILE 29 3.889 -3.116 -2.386 184 HG13 ILE 29 3HG1 ILE 29 3.213 -4.704 -2.062 185 HG21 ILE 29 1HG2 ILE 29 0.476 -3.935 -0.919 186 HG22 ILE 29 2HG2 ILE 29 1.047 -3.741 0.739 187 HG23 ILE 29 3HG2 ILE 29 1.648 -5.072 -0.250 188 HD11 ILE 29 3HD1 ILE 29 2.509 -3.773 -4.233 189 HD12 ILE 29 1HD1 ILE 29 1.728 -2.435 -3.389 190 HD13 ILE 29 2HD1 ILE 29 1.143 -4.084 -3.161 191 H CYS 30 H CYS 30 0.049 -1.852 0.719 192 HA CYS 30 HA CYS 30 0.986 -0.022 2.773 193 HB2 CYS 30 2HB CYS 30 -1.618 -1.263 2.021 194 HB3 CYS 30 3HB CYS 30 -1.397 -0.813 3.700 195 H GLY 31 H GLY 31 2.105 -0.729 4.474 196 HA2 GLY 31 2HA GLY 31 1.388 -3.209 5.810 197 HA3 GLY 31 3HA GLY 31 2.993 -3.174 5.109 198 H VAL 32 H VAL 32 1.997 -3.330 7.931 199 HA VAL 32 HA VAL 32 3.016 -0.868 9.109 200 HB VAL 32 HB VAL 32 2.522 -2.152 11.324 201 HG11 VAL 32 1HG1 VAL 32 0.364 -1.255 11.408 202 HG12 VAL 32 2HG1 VAL 32 0.107 -1.481 9.681 203 HG13 VAL 32 3HG1 VAL 32 1.223 -0.241 10.251 204 HG21 VAL 32 3HG2 VAL 32 2.206 -4.375 10.270 205 HG22 VAL 32 1HG2 VAL 32 0.769 -3.752 9.456 206 HG23 VAL 32 2HG2 VAL 32 0.810 -3.856 11.216 Start of MODEL 8 1 H1 PCA 1 HN PCA 1 -15.080 -3.118 -0.706 2 HA PCA 1 HA PCA 1 -14.204 -1.590 1.157 3 HB2 PCA 1 1HB PCA 1 -11.497 -2.622 1.007 4 HB3 PCA 1 2HB PCA 1 -12.550 -2.309 2.245 5 HG2 PCA 1 1HG PCA 1 -12.055 -4.979 1.220 6 HG3 PCA 1 2HG PCA 1 -13.071 -4.401 2.394 7 H TRP 2 H TRP 2 -13.117 0.336 0.729 8 HA TRP 2 HA TRP 2 -12.394 0.751 -2.081 9 HB2 TRP 2 2HB TRP 2 -13.197 2.681 0.098 10 HB3 TRP 2 3HB TRP 2 -12.609 3.199 -1.479 11 HD1 TRP 2 HD1 TRP 2 -15.649 1.664 0.232 12 HE1 TRP 2 HE1 TRP 2 -17.645 1.724 -1.389 13 HE3 TRP 2 HE3 TRP 2 -13.219 3.177 -4.016 14 HZ2 TRP 2 HZ2 TRP 2 -18.130 2.330 -4.098 15 HZ3 TRP 2 HZ3 TRP 2 -14.528 3.471 -6.077 16 HH2 TRP 2 HH2 TRP 2 -16.933 3.055 -6.115 17 H CYS 3 H CYS 3 -11.137 1.067 1.175 18 HA CYS 3 HA CYS 3 -8.702 2.369 0.371 19 HB2 CYS 3 2HB CYS 3 -8.063 2.229 2.715 20 HB3 CYS 3 3HB CYS 3 -9.717 2.813 2.576 21 H ALA 4 H ALA 4 -6.583 1.507 0.703 22 HA ALA 4 HA ALA 4 -6.340 -1.234 -0.204 23 HB1 ALA 4 3HB ALA 4 -3.964 -0.682 -0.489 24 HB2 ALA 4 1HB ALA 4 -4.236 0.876 0.295 25 HB3 ALA 4 2HB ALA 4 -5.004 0.523 -1.252 26 H GLU 5 H GLU 5 -6.156 -2.894 1.143 27 HA GLU 5 HA GLU 5 -5.486 -2.446 3.934 28 HB2 GLU 5 2HB GLU 5 -6.283 -4.726 4.310 29 HB3 GLU 5 3HB GLU 5 -7.456 -3.803 3.388 30 HG2 GLU 5 2HG GLU 5 -6.546 -4.912 1.324 31 HG3 GLU 5 3HG GLU 5 -5.614 -5.960 2.387 32 H GLU 6 H GLU 6 -4.458 -5.139 4.409 33 HA GLU 6 HA GLU 6 -1.671 -4.601 3.883 34 HB2 GLU 6 2HB GLU 6 -1.279 -6.670 5.270 35 HB3 GLU 6 3HB GLU 6 -2.133 -5.374 6.085 36 HG2 GLU 6 2HG GLU 6 -4.251 -6.557 5.750 37 HG3 GLU 6 3HG GLU 6 -3.392 -7.859 4.927 38 H GLY 7 H GLY 7 -0.765 -5.122 2.049 39 HA2 GLY 7 2HA GLY 7 0.159 -6.844 0.638 40 HA3 GLY 7 3HA GLY 7 -1.316 -7.768 0.869 41 H GLU 8 H GLU 8 -2.036 -4.530 0.412 42 HA GLU 8 HA GLU 8 -2.555 -4.943 -2.459 43 HB2 GLU 8 2HB GLU 8 -4.172 -3.517 -0.351 44 HB3 GLU 8 3HB GLU 8 -4.414 -3.211 -2.064 45 HG2 GLU 8 2HG GLU 8 -4.570 -5.979 -0.921 46 HG3 GLU 8 3HG GLU 8 -5.954 -4.890 -0.917 47 H SER 9 H SER 9 -2.546 -2.997 -3.791 48 HA SER 9 HA SER 9 -0.274 -1.335 -3.187 49 HB2 SER 9 2HB SER 9 -0.682 -0.407 -5.463 50 HB3 SER 9 3HB SER 9 -0.542 -2.163 -5.438 51 HG SER 9 HG SER 9 -3.082 -1.645 -5.088 52 H CYS 10 H CYS 10 -0.230 0.698 -2.495 53 HA CYS 10 HA CYS 10 -2.792 2.035 -1.987 54 HB2 CYS 10 2HB CYS 10 -1.604 3.364 -0.324 55 HB3 CYS 10 3HB CYS 10 -1.327 1.651 -0.040 56 H GLU 11 H GLU 11 -1.572 1.972 -4.608 57 HA GLU 11 HA GLU 11 -0.510 4.625 -5.093 58 HB2 GLU 11 2HB GLU 11 -0.229 3.891 -7.404 59 HB3 GLU 11 3HB GLU 11 0.441 2.712 -6.290 60 HG2 GLU 11 2HG GLU 11 -0.642 1.241 -7.614 61 HG3 GLU 11 3HG GLU 11 -2.038 1.687 -6.632 62 H VAL 12 H VAL 12 -3.569 3.264 -4.858 63 HA VAL 12 HA VAL 12 -4.756 5.443 -6.436 64 HB VAL 12 HB VAL 12 -5.108 3.251 -7.526 65 HG11 VAL 12 1HG1 VAL 12 -6.995 1.831 -6.308 66 HG12 VAL 12 2HG1 VAL 12 -6.176 2.466 -4.879 67 HG13 VAL 12 3HG1 VAL 12 -5.275 1.526 -6.066 68 HG21 VAL 12 3HG2 VAL 12 -6.721 4.892 -8.023 69 HG22 VAL 12 1HG2 VAL 12 -7.558 4.643 -6.492 70 HG23 VAL 12 2HG2 VAL 12 -7.603 3.393 -7.735 71 H TYR 13 H TYR 13 -4.969 3.390 -3.582 72 HA TYR 13 HA TYR 13 -6.483 5.493 -2.218 73 HB2 TYR 13 2HB TYR 13 -7.213 2.601 -2.456 74 HB3 TYR 13 3HB TYR 13 -7.580 3.457 -0.980 75 HD1 TYR 13 HD2 TYR 13 -8.194 3.436 -4.630 76 HD2 TYR 13 HD1 TYR 13 -9.428 4.929 -0.838 77 HE1 TYR 13 HE2 TYR 13 -10.242 4.324 -5.655 78 HE2 TYR 13 HE1 TYR 13 -11.484 5.817 -1.855 79 HH TYR 13 HH TYR 13 -12.292 6.516 -4.071 80 HA PRO 14 HA PRO 14 -3.496 5.001 1.053 81 HB2 PRO 14 2HB PRO 14 -5.001 5.650 3.242 82 HB3 PRO 14 3HB PRO 14 -4.458 6.855 2.059 83 HG2 PRO 14 2HG PRO 14 -7.116 5.525 2.309 84 HG3 PRO 14 3HG PRO 14 -6.733 7.228 1.979 85 HD2 PRO 14 2HD PRO 14 -7.441 5.508 0.029 86 HD3 PRO 14 3HD PRO 14 -6.301 6.832 -0.245 87 H CYS 15 H CYS 15 -3.541 4.071 3.542 88 HA CYS 15 HA CYS 15 -4.139 1.260 3.243 89 HB2 CYS 15 2HB CYS 15 -2.966 2.698 5.629 90 HB3 CYS 15 3HB CYS 15 -2.969 0.970 5.349 91 H CYS 16 H CYS 16 -5.046 0.182 5.435 92 HA CYS 16 HA CYS 16 -7.561 1.604 5.994 93 HB2 CYS 16 2HB CYS 16 -7.141 -1.382 5.919 94 HB3 CYS 16 3HB CYS 16 -8.675 -0.548 6.148 95 H ASP 17 H ASP 17 -5.466 -0.912 7.466 96 HA ASP 17 HA ASP 17 -6.519 -0.265 10.095 97 HB2 ASP 17 2HB ASP 17 -5.066 -2.168 10.864 98 HB3 ASP 17 3HB ASP 17 -6.277 -2.602 9.667 99 H GLY 18 H GLY 18 -4.511 1.449 8.420 100 HA2 GLY 18 2HA GLY 18 -3.150 3.183 9.243 101 HA3 GLY 18 3HA GLY 18 -2.950 2.288 10.742 102 H LEU 19 H LEU 19 -2.449 1.000 7.512 103 HA LEU 19 HA LEU 19 0.206 0.105 8.162 104 HB2 LEU 19 2HB LEU 19 -1.259 -0.020 5.537 105 HB3 LEU 19 3HB LEU 19 0.155 -0.948 5.968 106 HG LEU 19 HG LEU 19 -2.210 -1.303 7.719 107 HD11 LEU 19 1HD1 LEU 19 -2.138 -2.498 4.951 108 HD12 LEU 19 2HD1 LEU 19 -3.226 -1.206 5.466 109 HD13 LEU 19 3HD1 LEU 19 -3.338 -2.801 6.206 110 HD21 LEU 19 3HD2 LEU 19 -1.304 -3.340 8.115 111 HD22 LEU 19 1HD2 LEU 19 0.159 -2.511 7.587 112 HD23 LEU 19 2HD2 LEU 19 -0.731 -3.533 6.459 113 H ILE 20 H ILE 20 2.003 0.418 6.582 114 HA ILE 20 HA ILE 20 2.166 3.246 5.772 115 HB ILE 20 HB ILE 20 4.402 1.329 6.507 116 HG12 ILE 20 2HG1 ILE 20 4.052 3.849 8.008 117 HG13 ILE 20 3HG1 ILE 20 2.749 2.682 8.214 118 HG21 ILE 20 1HG2 ILE 20 5.773 3.524 6.447 119 HG22 ILE 20 2HG2 ILE 20 4.467 4.134 5.426 120 HG23 ILE 20 3HG2 ILE 20 5.398 2.722 4.920 121 HD11 ILE 20 3HD1 ILE 20 4.369 1.000 8.926 122 HD12 ILE 20 1HD1 ILE 20 4.432 2.439 9.944 123 HD13 ILE 20 2HD1 ILE 20 5.672 2.170 8.719 124 H CYS 21 H CYS 21 2.911 3.792 3.758 125 HA CYS 21 HA CYS 21 2.674 1.791 1.684 126 HB2 CYS 21 2HB CYS 21 3.039 4.773 1.735 127 HB3 CYS 21 3HB CYS 21 3.238 3.876 0.232 128 H TYR 22 H TYR 22 4.346 0.459 1.523 129 HA TYR 22 HA TYR 22 7.061 1.283 1.941 130 HB2 TYR 22 2HB TYR 22 5.691 -1.290 1.281 131 HB3 TYR 22 3HB TYR 22 7.433 -1.156 1.060 132 HD1 TYR 22 HD1 TYR 22 8.911 -0.883 2.962 133 HD2 TYR 22 HD2 TYR 22 4.712 -1.283 3.503 134 HE1 TYR 22 HE1 TYR 22 9.271 -1.338 5.352 135 HE2 TYR 22 HE2 TYR 22 5.058 -1.740 5.896 136 HH TYR 22 HH TYR 22 6.837 -2.566 7.374 137 HA PRO 23 HA PRO 23 7.960 2.385 -2.285 138 HB2 PRO 23 2HB PRO 23 10.687 2.206 -2.212 139 HB3 PRO 23 3HB PRO 23 9.791 3.532 -1.445 140 HG2 PRO 23 2HG PRO 23 10.972 1.093 -0.207 141 HG3 PRO 23 3HG PRO 23 10.955 2.767 0.385 142 HD2 PRO 23 2HD PRO 23 9.239 0.860 1.302 143 HD3 PRO 23 3HD PRO 23 8.834 2.581 1.240 144 H THR 24 H THR 24 6.881 0.119 -2.549 145 HA THR 24 HA THR 24 8.746 -1.929 -3.486 146 HB THR 24 HB THR 24 6.843 -3.437 -3.565 147 HG1 THR 24 HG1 THR 24 5.385 -1.455 -4.081 148 HG21 THR 24 3HG2 THR 24 6.736 -1.787 -1.035 149 HG22 THR 24 1HG2 THR 24 7.903 -3.069 -1.371 150 HG23 THR 24 2HG2 THR 24 6.189 -3.456 -1.218 151 H PHE 25 H PHE 25 8.578 -2.864 -5.572 152 HA PHE 25 HA PHE 25 7.491 -1.007 -7.558 153 HB2 PHE 25 2HB PHE 25 9.941 -2.611 -7.418 154 HB3 PHE 25 3HB PHE 25 9.130 -2.683 -8.975 155 HD1 PHE 25 HD2 PHE 25 10.521 -0.321 -6.465 156 HD2 PHE 25 HD1 PHE 25 9.325 -0.937 -10.507 157 HE1 PHE 25 HE2 PHE 25 11.509 1.846 -7.088 158 HE2 PHE 25 HE1 PHE 25 10.306 1.227 -11.132 159 HZ PHE 25 HZ PHE 25 11.401 2.623 -9.423 160 HA PRO 26 HA PRO 26 7.140 -0.970 -9.756 161 HB2 PRO 26 2HB PRO 26 4.504 -0.892 -10.919 162 HB3 PRO 26 3HB PRO 26 6.047 -1.204 -11.726 163 HG2 PRO 26 2HG PRO 26 4.076 -3.069 -11.430 164 HG3 PRO 26 3HG PRO 26 5.796 -3.453 -11.629 165 HD2 PRO 26 2HD PRO 26 4.149 -3.414 -9.139 166 HD3 PRO 26 3HD PRO 26 5.438 -4.535 -9.626 167 H GLU 27 H GLU 27 4.112 -1.628 -8.061 168 HA GLU 27 HA GLU 27 3.946 1.212 -7.317 169 HB2 GLU 27 2HB GLU 27 1.496 0.688 -6.819 170 HB3 GLU 27 3HB GLU 27 1.970 0.755 -8.506 171 HG2 GLU 27 2HG GLU 27 2.211 -1.817 -8.292 172 HG3 GLU 27 3HG GLU 27 1.218 -1.621 -6.851 173 HA PRO 28 HA PRO 28 4.825 0.132 -3.083 174 HB2 PRO 28 2HB PRO 28 3.362 2.053 -1.760 175 HB3 PRO 28 3HB PRO 28 4.939 2.350 -2.525 176 HG2 PRO 28 2HG PRO 28 2.208 2.936 -3.549 177 HG3 PRO 28 3HG PRO 28 3.682 3.918 -3.644 178 HD2 PRO 28 2HD PRO 28 2.798 2.498 -5.744 179 HD3 PRO 28 3HD PRO 28 4.530 2.714 -5.422 180 H ILE 29 H ILE 29 3.948 -0.727 -1.159 181 HA ILE 29 HA ILE 29 1.121 -1.565 -1.318 182 HB ILE 29 HB ILE 29 3.298 -3.246 -0.061 183 HG12 ILE 29 2HG1 ILE 29 3.922 -3.118 -2.395 184 HG13 ILE 29 3HG1 ILE 29 3.241 -4.705 -2.084 185 HG21 ILE 29 1HG2 ILE 29 1.686 -5.089 -0.281 186 HG22 ILE 29 2HG2 ILE 29 0.503 -3.962 -0.944 187 HG23 ILE 29 3HG2 ILE 29 1.070 -3.770 0.715 188 HD11 ILE 29 3HD1 ILE 29 2.555 -3.771 -4.253 189 HD12 ILE 29 1HD1 ILE 29 1.779 -2.425 -3.417 190 HD13 ILE 29 2HD1 ILE 29 1.179 -4.069 -3.192 191 H CYS 30 H CYS 30 0.053 -1.886 0.711 192 HA CYS 30 HA CYS 30 0.981 -0.058 2.776 193 HB2 CYS 30 2HB CYS 30 -1.618 -1.323 2.036 194 HB3 CYS 30 3HB CYS 30 -1.390 -0.853 3.707 195 H GLY 31 H GLY 31 2.101 -0.764 4.473 196 HA2 GLY 31 2HA GLY 31 1.407 -3.258 5.794 197 HA3 GLY 31 3HA GLY 31 3.011 -3.205 5.091 198 H VAL 32 H VAL 32 1.998 -3.376 7.911 199 HA VAL 32 HA VAL 32 3.017 -0.919 9.102 200 HB VAL 32 HB VAL 32 2.491 -2.201 11.312 201 HG11 VAL 32 1HG1 VAL 32 0.093 -1.519 9.650 202 HG12 VAL 32 2HG1 VAL 32 1.213 -0.282 10.218 203 HG13 VAL 32 3HG1 VAL 32 0.343 -1.285 11.377 204 HG21 VAL 32 3HG2 VAL 32 0.762 -3.891 11.178 205 HG22 VAL 32 1HG2 VAL 32 2.172 -4.421 10.259 206 HG23 VAL 32 2HG2 VAL 32 0.754 -3.792 9.419 Start of MODEL 9 1 H1 PCA 1 HN PCA 1 -15.255 -2.844 0.188 2 HA PCA 1 HA PCA 1 -14.472 -0.889 1.649 3 HB2 PCA 1 1HB PCA 1 -11.784 -1.940 1.960 4 HB3 PCA 1 2HB PCA 1 -12.908 -1.306 2.997 5 HG2 PCA 1 1HG PCA 1 -12.414 -4.153 2.745 6 HG3 PCA 1 2HG PCA 1 -13.494 -3.279 3.651 7 H TRP 2 H TRP 2 -13.293 0.851 0.828 8 HA TRP 2 HA TRP 2 -12.428 0.546 -1.954 9 HB2 TRP 2 2HB TRP 2 -13.229 2.960 -0.328 10 HB3 TRP 2 3HB TRP 2 -12.536 3.083 -1.941 11 HD1 TRP 2 HD1 TRP 2 -15.746 2.210 -0.122 12 HE1 TRP 2 HE1 TRP 2 -17.643 1.918 -1.833 13 HE3 TRP 2 HE3 TRP 2 -12.988 2.328 -4.438 14 HZ2 TRP 2 HZ2 TRP 2 -17.938 1.758 -4.632 15 HZ3 TRP 2 HZ3 TRP 2 -14.161 2.097 -6.587 16 HH2 TRP 2 HH2 TRP 2 -16.585 1.819 -6.681 17 H CYS 3 H CYS 3 -11.156 1.110 1.187 18 HA CYS 3 HA CYS 3 -8.731 2.405 0.337 19 HB2 CYS 3 2HB CYS 3 -8.066 2.290 2.677 20 HB3 CYS 3 3HB CYS 3 -9.718 2.878 2.548 21 H ALA 4 H ALA 4 -6.601 1.536 0.686 22 HA ALA 4 HA ALA 4 -6.377 -1.213 -0.206 23 HB1 ALA 4 3HB ALA 4 -4.005 -0.687 -0.505 24 HB2 ALA 4 1HB ALA 4 -4.246 0.870 0.294 25 HB3 ALA 4 2HB ALA 4 -5.025 0.544 -1.253 26 H GLU 5 H GLU 5 -6.152 -2.879 1.130 27 HA GLU 5 HA GLU 5 -5.507 -2.417 3.929 28 HB2 GLU 5 2HB GLU 5 -6.301 -4.699 4.310 29 HB3 GLU 5 3HB GLU 5 -7.477 -3.772 3.395 30 HG2 GLU 5 2HG GLU 5 -6.581 -4.881 1.325 31 HG3 GLU 5 3HG GLU 5 -5.643 -5.931 2.381 32 H GLU 6 H GLU 6 -4.490 -5.118 4.407 33 HA GLU 6 HA GLU 6 -1.699 -4.584 3.889 34 HB2 GLU 6 2HB GLU 6 -1.315 -6.649 5.285 35 HB3 GLU 6 3HB GLU 6 -2.166 -5.346 6.093 36 HG2 GLU 6 2HG GLU 6 -4.287 -6.526 5.762 37 HG3 GLU 6 3HG GLU 6 -3.430 -7.832 4.943 38 H GLY 7 H GLY 7 -0.776 -5.128 2.069 39 HA2 GLY 7 2HA GLY 7 0.139 -6.852 0.661 40 HA3 GLY 7 3HA GLY 7 -1.338 -7.775 0.898 41 H GLU 8 H GLU 8 -2.030 -4.527 0.422 42 HA GLU 8 HA GLU 8 -2.554 -4.954 -2.447 43 HB2 GLU 8 2HB GLU 8 -4.176 -3.524 -0.345 44 HB3 GLU 8 3HB GLU 8 -4.415 -3.222 -2.060 45 HG2 GLU 8 2HG GLU 8 -4.570 -5.989 -0.912 46 HG3 GLU 8 3HG GLU 8 -5.955 -4.902 -0.907 47 H SER 9 H SER 9 -2.552 -3.005 -3.781 48 HA SER 9 HA SER 9 -0.277 -1.344 -3.181 49 HB2 SER 9 2HB SER 9 -0.690 -0.417 -5.457 50 HB3 SER 9 3HB SER 9 -0.549 -2.174 -5.431 51 HG SER 9 HG SER 9 -3.019 -0.782 -5.380 52 H CYS 10 H CYS 10 -0.231 0.695 -2.500 53 HA CYS 10 HA CYS 10 -2.793 2.032 -1.989 54 HB2 CYS 10 2HB CYS 10 -1.606 3.361 -0.328 55 HB3 CYS 10 3HB CYS 10 -1.324 1.648 -0.042 56 H GLU 11 H GLU 11 -1.574 1.964 -4.611 57 HA GLU 11 HA GLU 11 -0.516 4.619 -5.098 58 HB2 GLU 11 2HB GLU 11 -0.234 3.882 -7.409 59 HB3 GLU 11 3HB GLU 11 0.439 2.705 -6.294 60 HG2 GLU 11 2HG GLU 11 -0.642 1.232 -7.617 61 HG3 GLU 11 3HG GLU 11 -2.038 1.678 -6.635 62 H VAL 12 H VAL 12 -3.572 3.257 -4.856 63 HA VAL 12 HA VAL 12 -4.763 5.427 -6.442 64 HB VAL 12 HB VAL 12 -5.116 3.227 -7.519 65 HG11 VAL 12 1HG1 VAL 12 -6.995 1.812 -6.287 66 HG12 VAL 12 2HG1 VAL 12 -6.176 2.456 -4.863 67 HG13 VAL 12 3HG1 VAL 12 -5.274 1.512 -6.047 68 HG21 VAL 12 3HG2 VAL 12 -6.734 4.867 -8.016 69 HG22 VAL 12 1HG2 VAL 12 -7.568 4.616 -6.482 70 HG23 VAL 12 2HG2 VAL 12 -7.610 3.365 -7.724 71 H TYR 13 H TYR 13 -4.956 3.395 -3.574 72 HA TYR 13 HA TYR 13 -6.468 5.502 -2.215 73 HB2 TYR 13 2HB TYR 13 -7.208 2.610 -2.439 74 HB3 TYR 13 3HB TYR 13 -7.571 3.478 -0.968 75 HD1 TYR 13 HD2 TYR 13 -8.199 3.416 -4.613 76 HD2 TYR 13 HD1 TYR 13 -9.404 4.976 -0.838 77 HE1 TYR 13 HE2 TYR 13 -10.244 4.305 -5.642 78 HE2 TYR 13 HE1 TYR 13 -11.456 5.866 -1.859 79 HH TYR 13 HH TYR 13 -12.269 6.535 -4.078 80 HA PRO 14 HA PRO 14 -3.477 5.001 1.050 81 HB2 PRO 14 2HB PRO 14 -4.968 5.669 3.242 82 HB3 PRO 14 3HB PRO 14 -4.422 6.865 2.050 83 HG2 PRO 14 2HG PRO 14 -7.087 5.549 2.316 84 HG3 PRO 14 3HG PRO 14 -6.697 7.248 1.980 85 HD2 PRO 14 2HD PRO 14 -7.422 5.529 0.037 86 HD3 PRO 14 3HD PRO 14 -6.275 6.846 -0.244 87 H CYS 15 H CYS 15 -3.516 4.075 3.541 88 HA CYS 15 HA CYS 15 -4.135 1.268 3.246 89 HB2 CYS 15 2HB CYS 15 -2.948 2.693 5.632 90 HB3 CYS 15 3HB CYS 15 -2.956 0.966 5.342 91 H CYS 16 H CYS 16 -5.043 0.188 5.420 92 HA CYS 16 HA CYS 16 -7.536 1.630 6.030 93 HB2 CYS 16 2HB CYS 16 -7.165 -1.360 5.890 94 HB3 CYS 16 3HB CYS 16 -8.683 -0.502 6.129 95 H ASP 17 H ASP 17 -5.452 -0.946 7.393 96 HA ASP 17 HA ASP 17 -6.464 -0.445 10.063 97 HB2 ASP 17 2HB ASP 17 -5.806 -2.725 8.968 98 HB3 ASP 17 3HB ASP 17 -4.173 -2.287 9.456 99 H GLY 18 H GLY 18 -4.538 1.418 8.414 100 HA2 GLY 18 2HA GLY 18 -3.188 3.152 9.239 101 HA3 GLY 18 3HA GLY 18 -2.984 2.254 10.736 102 H LEU 19 H LEU 19 -2.452 0.975 7.514 103 HA LEU 19 HA LEU 19 0.208 0.108 8.170 104 HB2 LEU 19 2HB LEU 19 -1.248 -0.032 5.541 105 HB3 LEU 19 3HB LEU 19 0.167 -0.955 5.983 106 HG LEU 19 HG LEU 19 -2.198 -1.312 7.732 107 HD11 LEU 19 1HD1 LEU 19 -3.327 -2.813 6.217 108 HD12 LEU 19 2HD1 LEU 19 -2.139 -2.491 4.957 109 HD13 LEU 19 3HD1 LEU 19 -3.229 -1.210 5.490 110 HD21 LEU 19 3HD2 LEU 19 -0.721 -3.537 6.456 111 HD22 LEU 19 1HD2 LEU 19 -1.298 -3.360 8.111 112 HD23 LEU 19 2HD2 LEU 19 0.167 -2.524 7.595 113 H ILE 20 H ILE 20 2.002 0.426 6.580 114 HA ILE 20 HA ILE 20 2.150 3.256 5.770 115 HB ILE 20 HB ILE 20 4.393 1.348 6.505 116 HG12 ILE 20 2HG1 ILE 20 4.038 3.866 8.004 117 HG13 ILE 20 3HG1 ILE 20 2.738 2.698 8.210 118 HG21 ILE 20 1HG2 ILE 20 5.767 3.536 6.439 119 HG22 ILE 20 2HG2 ILE 20 4.454 4.157 5.433 120 HG23 ILE 20 3HG2 ILE 20 5.376 2.746 4.909 121 HD11 ILE 20 3HD1 ILE 20 4.422 2.459 9.942 122 HD12 ILE 20 1HD1 ILE 20 5.661 2.192 8.715 123 HD13 ILE 20 2HD1 ILE 20 4.361 1.020 8.923 124 H CYS 21 H CYS 21 2.907 3.804 3.756 125 HA CYS 21 HA CYS 21 2.672 1.801 1.682 126 HB2 CYS 21 2HB CYS 21 3.034 4.785 1.731 127 HB3 CYS 21 3HB CYS 21 3.235 3.884 0.228 128 H TYR 22 H TYR 22 4.345 0.472 1.513 129 HA TYR 22 HA TYR 22 7.059 1.304 1.938 130 HB2 TYR 22 2HB TYR 22 5.693 -1.274 1.282 131 HB3 TYR 22 3HB TYR 22 7.436 -1.137 1.064 132 HD1 TYR 22 HD1 TYR 22 8.911 -0.853 2.968 133 HD2 TYR 22 HD2 TYR 22 4.711 -1.267 3.503 134 HE1 TYR 22 HE1 TYR 22 9.269 -1.300 5.357 135 HE2 TYR 22 HE2 TYR 22 5.055 -1.717 5.898 136 HH TYR 22 HH TYR 22 6.839 -2.533 7.381 137 HA PRO 23 HA PRO 23 7.958 2.398 -2.291 138 HB2 PRO 23 2HB PRO 23 10.684 2.224 -2.216 139 HB3 PRO 23 3HB PRO 23 9.785 3.550 -1.453 140 HG2 PRO 23 2HG PRO 23 10.970 1.116 -0.206 141 HG3 PRO 23 3HG PRO 23 10.950 2.792 0.382 142 HD2 PRO 23 2HD PRO 23 9.236 0.886 1.303 143 HD3 PRO 23 3HD PRO 23 8.828 2.606 1.234 144 H THR 24 H THR 24 6.882 0.128 -2.548 145 HA THR 24 HA THR 24 8.752 -1.919 -3.481 146 HB THR 24 HB THR 24 6.854 -3.429 -3.558 147 HG1 THR 24 HG1 THR 24 5.048 -2.407 -4.090 148 HG21 THR 24 3HG2 THR 24 6.199 -3.445 -1.208 149 HG22 THR 24 1HG2 THR 24 6.741 -1.774 -1.030 150 HG23 THR 24 2HG2 THR 24 7.912 -3.054 -1.363 151 H PHE 25 H PHE 25 8.588 -2.858 -5.563 152 HA PHE 25 HA PHE 25 7.494 -1.007 -7.555 153 HB2 PHE 25 2HB PHE 25 9.950 -2.604 -7.411 154 HB3 PHE 25 3HB PHE 25 9.139 -2.682 -8.969 155 HD1 PHE 25 HD1 PHE 25 10.523 -0.312 -6.463 156 HD2 PHE 25 HD2 PHE 25 9.329 -0.938 -10.503 157 HE1 PHE 25 HE1 PHE 25 11.505 1.858 -7.090 158 HE2 PHE 25 HE2 PHE 25 10.303 1.228 -11.133 159 HZ PHE 25 HZ PHE 25 11.395 2.629 -9.426 160 HA PRO 26 HA PRO 26 7.144 -0.977 -9.755 161 HB2 PRO 26 2HB PRO 26 4.507 -0.909 -10.916 162 HB3 PRO 26 3HB PRO 26 6.051 -1.218 -11.724 163 HG2 PRO 26 2HG PRO 26 4.086 -3.088 -11.423 164 HG3 PRO 26 3HG PRO 26 5.806 -3.467 -11.623 165 HD2 PRO 26 2HD PRO 26 4.160 -3.428 -9.131 166 HD3 PRO 26 3HD PRO 26 5.453 -4.547 -9.617 167 H GLU 27 H GLU 27 4.116 -1.638 -8.061 168 HA GLU 27 HA GLU 27 3.945 1.203 -7.320 169 HB2 GLU 27 2HB GLU 27 1.496 0.680 -6.824 170 HB3 GLU 27 3HB GLU 27 1.970 0.735 -8.512 171 HG2 GLU 27 2HG GLU 27 2.212 -1.837 -8.279 172 HG3 GLU 27 3HG GLU 27 1.219 -1.628 -6.837 173 HA PRO 28 HA PRO 28 4.825 0.133 -3.084 174 HB2 PRO 28 2HB PRO 28 3.361 2.054 -1.765 175 HB3 PRO 28 3HB PRO 28 4.936 2.354 -2.531 176 HG2 PRO 28 2HG PRO 28 2.202 2.930 -3.556 177 HG3 PRO 28 3HG PRO 28 3.673 3.916 -3.655 178 HD2 PRO 28 2HD PRO 28 2.792 2.491 -5.751 179 HD3 PRO 28 3HD PRO 28 4.524 2.711 -5.430 180 H ILE 29 H ILE 29 3.950 -0.726 -1.162 181 HA ILE 29 HA ILE 29 1.124 -1.569 -1.318 182 HB ILE 29 HB ILE 29 3.305 -3.244 -0.059 183 HG12 ILE 29 2HG1 ILE 29 3.929 -3.120 -2.392 184 HG13 ILE 29 3HG1 ILE 29 3.249 -4.706 -2.080 185 HG21 ILE 29 1HG2 ILE 29 1.076 -3.770 0.718 186 HG22 ILE 29 2HG2 ILE 29 1.693 -5.090 -0.276 187 HG23 ILE 29 3HG2 ILE 29 0.511 -3.965 -0.942 188 HD11 ILE 29 3HD1 ILE 29 2.564 -3.771 -4.251 189 HD12 ILE 29 1HD1 ILE 29 1.780 -2.428 -3.413 190 HD13 ILE 29 2HD1 ILE 29 1.188 -4.076 -3.191 191 H CYS 30 H CYS 30 0.061 -1.897 0.717 192 HA CYS 30 HA CYS 30 0.988 -0.059 2.774 193 HB2 CYS 30 2HB CYS 30 -1.611 -1.326 2.039 194 HB3 CYS 30 3HB CYS 30 -1.380 -0.851 3.710 195 H GLY 31 H GLY 31 2.107 -0.760 4.473 196 HA2 GLY 31 2HA GLY 31 1.419 -3.254 5.797 197 HA3 GLY 31 3HA GLY 31 3.023 -3.196 5.098 198 H VAL 32 H VAL 32 2.010 -3.369 7.918 199 HA VAL 32 HA VAL 32 3.005 -0.903 9.107 200 HB VAL 32 HB VAL 32 2.497 -2.194 11.317 201 HG11 VAL 32 1HG1 VAL 32 1.199 -0.286 10.237 202 HG12 VAL 32 2HG1 VAL 32 0.334 -1.308 11.382 203 HG13 VAL 32 3HG1 VAL 32 0.095 -1.529 9.651 204 HG21 VAL 32 3HG2 VAL 32 0.820 -3.916 11.201 205 HG22 VAL 32 1HG2 VAL 32 2.202 -4.413 10.223 206 HG23 VAL 32 2HG2 VAL 32 0.746 -3.788 9.446 Start of MODEL 10 1 H1 PCA 1 HN PCA 1 -15.245 -2.786 0.231 2 HA PCA 1 HA PCA 1 -14.454 -0.834 1.693 3 HB2 PCA 1 1HB PCA 1 -11.769 -1.895 1.999 4 HB3 PCA 1 2HB PCA 1 -12.890 -1.256 3.038 5 HG2 PCA 1 1HG PCA 1 -12.408 -4.106 2.785 6 HG3 PCA 1 2HG PCA 1 -13.482 -3.229 3.691 7 H TRP 2 H TRP 2 -13.269 0.902 0.869 8 HA TRP 2 HA TRP 2 -12.408 0.593 -1.914 9 HB2 TRP 2 2HB TRP 2 -13.202 3.009 -0.290 10 HB3 TRP 2 3HB TRP 2 -12.507 3.130 -1.903 11 HD1 TRP 2 HD1 TRP 2 -15.725 2.298 -0.088 12 HE1 TRP 2 HE1 TRP 2 -17.619 1.997 -1.803 13 HE3 TRP 2 HE3 TRP 2 -12.952 2.329 -4.397 14 HZ2 TRP 2 HZ2 TRP 2 -17.906 1.798 -4.600 15 HZ3 TRP 2 HZ3 TRP 2 -14.120 2.077 -6.546 16 HH2 TRP 2 HH2 TRP 2 -16.546 1.816 -6.645 17 H CYS 3 H CYS 3 -11.119 1.105 1.218 18 HA CYS 3 HA CYS 3 -8.697 2.413 0.373 19 HB2 CYS 3 2HB CYS 3 -8.024 2.278 2.712 20 HB3 CYS 3 3HB CYS 3 -9.670 2.886 2.584 21 H ALA 4 H ALA 4 -6.576 1.538 0.673 22 HA ALA 4 HA ALA 4 -6.369 -1.213 -0.214 23 HB1 ALA 4 3HB ALA 4 -4.263 0.908 0.232 24 HB2 ALA 4 1HB ALA 4 -5.020 0.488 -1.304 25 HB3 ALA 4 2HB ALA 4 -3.973 -0.677 -0.493 26 H GLU 5 H GLU 5 -6.135 -2.879 1.125 27 HA GLU 5 HA GLU 5 -5.465 -2.410 3.916 28 HB2 GLU 5 2HB GLU 5 -6.256 -4.691 4.310 29 HB3 GLU 5 3HB GLU 5 -7.439 -3.766 3.401 30 HG2 GLU 5 2HG GLU 5 -6.563 -4.880 1.327 31 HG3 GLU 5 3HG GLU 5 -5.613 -5.926 2.377 32 H GLU 6 H GLU 6 -4.448 -5.111 4.394 33 HA GLU 6 HA GLU 6 -1.660 -4.584 3.865 34 HB2 GLU 6 2HB GLU 6 -1.273 -6.643 5.263 35 HB3 GLU 6 3HB GLU 6 -2.127 -5.342 6.071 36 HG2 GLU 6 2HG GLU 6 -4.245 -6.526 5.743 37 HG3 GLU 6 3HG GLU 6 -3.386 -7.832 4.927 38 H GLY 7 H GLY 7 -0.739 -5.136 2.048 39 HA2 GLY 7 2HA GLY 7 0.167 -6.861 0.639 40 HA3 GLY 7 3HA GLY 7 -1.306 -7.785 0.885 41 H GLU 8 H GLU 8 -2.019 -4.546 0.403 42 HA GLU 8 HA GLU 8 -2.558 -4.986 -2.462 43 HB2 GLU 8 2HB GLU 8 -4.156 -3.537 -0.354 44 HB3 GLU 8 3HB GLU 8 -4.407 -3.241 -2.068 45 HG2 GLU 8 2HG GLU 8 -4.571 -6.000 -0.902 46 HG3 GLU 8 3HG GLU 8 -5.949 -4.904 -0.904 47 H SER 9 H SER 9 -2.575 -3.033 -3.801 48 HA SER 9 HA SER 9 -0.292 -1.371 -3.219 49 HB2 SER 9 2HB SER 9 -0.694 -0.464 -5.498 50 HB3 SER 9 3HB SER 9 -0.570 -2.221 -5.465 51 HG SER 9 HG SER 9 -2.338 -1.467 -6.738 52 H CYS 10 H CYS 10 -0.243 0.712 -2.645 53 HA CYS 10 HA CYS 10 -2.822 2.031 -2.127 54 HB2 CYS 10 2HB CYS 10 -1.665 3.353 -0.434 55 HB3 CYS 10 3HB CYS 10 -1.409 1.638 -0.144 56 H GLU 11 H GLU 11 -1.755 2.012 -4.731 57 HA GLU 11 HA GLU 11 -0.537 4.602 -5.207 58 HB2 GLU 11 2HB GLU 11 -0.429 3.912 -7.559 59 HB3 GLU 11 3HB GLU 11 0.262 2.696 -6.498 60 HG2 GLU 11 2HG GLU 11 -1.552 1.232 -6.814 61 HG3 GLU 11 3HG GLU 11 -2.556 2.496 -7.519 62 H VAL 12 H VAL 12 -3.677 3.389 -4.930 63 HA VAL 12 HA VAL 12 -4.771 5.727 -6.340 64 HB VAL 12 HB VAL 12 -5.294 3.671 -7.588 65 HG11 VAL 12 1HG1 VAL 12 -5.471 1.825 -6.292 66 HG12 VAL 12 2HG1 VAL 12 -7.187 2.229 -6.381 67 HG13 VAL 12 3HG1 VAL 12 -6.244 2.691 -4.965 68 HG21 VAL 12 3HG2 VAL 12 -7.775 3.931 -7.694 69 HG22 VAL 12 1HG2 VAL 12 -6.867 5.439 -7.819 70 HG23 VAL 12 2HG2 VAL 12 -7.662 5.011 -6.304 71 H TYR 13 H TYR 13 -5.051 3.501 -3.621 72 HA TYR 13 HA TYR 13 -6.483 5.582 -2.131 73 HB2 TYR 13 2HB TYR 13 -7.236 2.704 -2.450 74 HB3 TYR 13 3HB TYR 13 -7.563 3.513 -0.939 75 HD1 TYR 13 HD1 TYR 13 -8.274 3.599 -4.570 76 HD2 TYR 13 HD2 TYR 13 -9.387 5.015 -0.712 77 HE1 TYR 13 HE1 TYR 13 -10.341 4.535 -5.515 78 HE2 TYR 13 HE2 TYR 13 -11.454 5.956 -1.650 79 HH TYR 13 HH TYR 13 -12.588 5.184 -4.749 80 HA PRO 14 HA PRO 14 -3.433 4.977 1.058 81 HB2 PRO 14 2HB PRO 14 -4.873 5.624 3.284 82 HB3 PRO 14 3HB PRO 14 -4.355 6.835 2.096 83 HG2 PRO 14 2HG PRO 14 -7.013 5.515 2.403 84 HG3 PRO 14 3HG PRO 14 -6.630 7.222 2.089 85 HD2 PRO 14 2HD PRO 14 -7.394 5.535 0.131 86 HD3 PRO 14 3HD PRO 14 -6.258 6.859 -0.152 87 H CYS 15 H CYS 15 -3.546 4.063 3.591 88 HA CYS 15 HA CYS 15 -4.132 1.246 3.262 89 HB2 CYS 15 2HB CYS 15 -2.950 2.666 5.653 90 HB3 CYS 15 3HB CYS 15 -2.953 0.940 5.360 91 H CYS 16 H CYS 16 -5.037 0.158 5.439 92 HA CYS 16 HA CYS 16 -7.531 1.594 6.056 93 HB2 CYS 16 2HB CYS 16 -7.159 -1.395 5.900 94 HB3 CYS 16 3HB CYS 16 -8.676 -0.537 6.146 95 H ASP 17 H ASP 17 -5.443 -0.989 7.400 96 HA ASP 17 HA ASP 17 -6.453 -0.510 10.074 97 HB2 ASP 17 2HB ASP 17 -4.455 -2.465 8.942 98 HB3 ASP 17 3HB ASP 17 -4.792 -2.348 10.665 99 H GLY 18 H GLY 18 -4.521 1.364 8.437 100 HA2 GLY 18 2HA GLY 18 -3.191 3.101 9.291 101 HA3 GLY 18 3HA GLY 18 -2.976 2.182 10.773 102 H LEU 19 H LEU 19 -2.452 0.935 7.541 103 HA LEU 19 HA LEU 19 0.222 0.092 8.176 104 HB2 LEU 19 2HB LEU 19 -1.244 -0.053 5.553 105 HB3 LEU 19 3HB LEU 19 0.177 -0.967 5.989 106 HG LEU 19 HG LEU 19 -2.175 -1.348 7.747 107 HD11 LEU 19 1HD1 LEU 19 -3.310 -2.844 6.233 108 HD12 LEU 19 2HD1 LEU 19 -2.131 -2.513 4.966 109 HD13 LEU 19 3HD1 LEU 19 -3.222 -1.238 5.512 110 HD21 LEU 19 3HD2 LEU 19 -0.679 -3.545 6.441 111 HD22 LEU 19 1HD2 LEU 19 -1.271 -3.404 8.094 112 HD23 LEU 19 2HD2 LEU 19 0.188 -2.544 7.604 113 H ILE 20 H ILE 20 1.991 0.428 6.540 114 HA ILE 20 HA ILE 20 2.094 3.262 5.739 115 HB ILE 20 HB ILE 20 4.375 1.401 6.481 116 HG12 ILE 20 2HG1 ILE 20 3.969 3.917 7.973 117 HG13 ILE 20 3HG1 ILE 20 2.693 2.723 8.185 118 HG21 ILE 20 1HG2 ILE 20 5.343 2.807 4.892 119 HG22 ILE 20 2HG2 ILE 20 5.692 3.634 6.414 120 HG23 ILE 20 3HG2 ILE 20 4.373 4.198 5.383 121 HD11 ILE 20 3HD1 ILE 20 4.352 1.080 8.900 122 HD12 ILE 20 1HD1 ILE 20 4.382 2.522 9.914 123 HD13 ILE 20 2HD1 ILE 20 5.627 2.280 8.688 124 H CYS 21 H CYS 21 2.832 3.814 3.720 125 HA CYS 21 HA CYS 21 2.641 1.793 1.660 126 HB2 CYS 21 2HB CYS 21 2.937 4.784 1.688 127 HB3 CYS 21 3HB CYS 21 3.154 3.878 0.192 128 H TYR 22 H TYR 22 4.342 0.497 1.519 129 HA TYR 22 HA TYR 22 7.037 1.389 1.930 130 HB2 TYR 22 2HB TYR 22 5.730 -1.226 1.294 131 HB3 TYR 22 3HB TYR 22 7.472 -1.050 1.096 132 HD1 TYR 22 HD1 TYR 22 8.914 -0.694 3.021 133 HD2 TYR 22 HD2 TYR 22 4.722 -1.238 3.498 134 HE1 TYR 22 HE1 TYR 22 9.250 -1.108 5.419 135 HE2 TYR 22 HE2 TYR 22 5.046 -1.657 5.899 136 HH TYR 22 HH TYR 22 7.956 -0.990 7.508 137 HA PRO 23 HA PRO 23 7.923 2.442 -2.312 138 HB2 PRO 23 2HB PRO 23 10.651 2.307 -2.234 139 HB3 PRO 23 3HB PRO 23 9.735 3.630 -1.486 140 HG2 PRO 23 2HG PRO 23 10.955 1.228 -0.214 141 HG3 PRO 23 3HG PRO 23 10.909 2.909 0.356 142 HD2 PRO 23 2HD PRO 23 9.225 0.987 1.297 143 HD3 PRO 23 3HD PRO 23 8.792 2.701 1.212 144 H THR 24 H THR 24 6.881 0.144 -2.527 145 HA THR 24 HA THR 24 8.784 -1.882 -3.433 146 HB THR 24 HB THR 24 6.904 -3.422 -3.493 147 HG1 THR 24 HG1 THR 24 5.090 -1.594 -2.434 148 HG21 THR 24 3HG2 THR 24 6.269 -3.431 -1.141 149 HG22 THR 24 1HG2 THR 24 6.783 -1.749 -0.978 150 HG23 THR 24 2HG2 THR 24 7.975 -3.010 -1.309 151 H PHE 25 H PHE 25 8.631 -2.862 -5.499 152 HA PHE 25 HA PHE 25 7.496 -1.068 -7.520 153 HB2 PHE 25 2HB PHE 25 9.994 -2.591 -7.352 154 HB3 PHE 25 3HB PHE 25 9.183 -2.728 -8.904 155 HD1 PHE 25 HD2 PHE 25 10.505 -0.265 -6.456 156 HD2 PHE 25 HD1 PHE 25 9.314 -1.011 -10.477 157 HE1 PHE 25 HE2 PHE 25 11.421 1.918 -7.132 158 HE2 PHE 25 HE1 PHE 25 10.221 1.168 -11.155 159 HZ PHE 25 HZ PHE 25 11.279 2.638 -9.484 160 HA PRO 26 HA PRO 26 7.135 -1.089 -9.728 161 HB2 PRO 26 2HB PRO 26 4.462 -1.112 -10.833 162 HB3 PRO 26 3HB PRO 26 6.002 -1.353 -11.671 163 HG2 PRO 26 2HG PRO 26 4.138 -3.308 -11.344 164 HG3 PRO 26 3HG PRO 26 5.875 -3.613 -11.546 165 HD2 PRO 26 2HD PRO 26 4.232 -3.622 -9.049 166 HD3 PRO 26 3HD PRO 26 5.565 -4.695 -9.531 167 H GLU 27 H GLU 27 4.052 -1.742 -8.073 168 HA GLU 27 HA GLU 27 3.909 1.098 -7.333 169 HB2 GLU 27 2HB GLU 27 1.482 0.587 -6.762 170 HB3 GLU 27 3HB GLU 27 1.905 0.603 -8.462 171 HG2 GLU 27 2HG GLU 27 1.984 -2.020 -7.087 172 HG3 GLU 27 3HG GLU 27 0.400 -1.300 -7.360 173 HA PRO 28 HA PRO 28 4.828 0.118 -3.082 174 HB2 PRO 28 2HB PRO 28 3.346 2.038 -1.782 175 HB3 PRO 28 3HB PRO 28 4.908 2.352 -2.571 176 HG2 PRO 28 2HG PRO 28 2.155 2.866 -3.573 177 HG3 PRO 28 3HG PRO 28 3.607 3.875 -3.705 178 HD2 PRO 28 2HD PRO 28 2.723 2.394 -5.766 179 HD3 PRO 28 3HD PRO 28 4.454 2.659 -5.475 180 H ILE 29 H ILE 29 3.958 -0.727 -1.139 181 HA ILE 29 HA ILE 29 1.138 -1.585 -1.290 182 HB ILE 29 HB ILE 29 3.324 -3.255 -0.037 183 HG12 ILE 29 2HG1 ILE 29 3.928 -3.109 -2.381 184 HG13 ILE 29 3HG1 ILE 29 3.284 -4.710 -2.055 185 HG21 ILE 29 1HG2 ILE 29 1.099 -3.783 0.749 186 HG22 ILE 29 2HG2 ILE 29 1.716 -5.103 -0.245 187 HG23 ILE 29 3HG2 ILE 29 0.529 -3.980 -0.908 188 HD11 ILE 29 3HD1 ILE 29 1.199 -4.124 -3.147 189 HD12 ILE 29 1HD1 ILE 29 2.558 -3.798 -4.223 190 HD13 ILE 29 2HD1 ILE 29 1.757 -2.467 -3.383 191 H CYS 30 H CYS 30 0.072 -1.892 0.733 192 HA CYS 30 HA CYS 30 0.993 -0.056 2.787 193 HB2 CYS 30 2HB CYS 30 -1.595 -1.340 2.046 194 HB3 CYS 30 3HB CYS 30 -1.375 -0.872 3.720 195 H GLY 31 H GLY 31 2.129 -0.746 4.482 196 HA2 GLY 31 2HA GLY 31 1.460 -3.247 5.810 197 HA3 GLY 31 3HA GLY 31 3.067 -3.164 5.119 198 H VAL 32 H VAL 32 2.041 -3.357 7.934 199 HA VAL 32 HA VAL 32 2.989 -0.877 9.132 200 HB VAL 32 HB VAL 32 2.495 -2.180 11.338 201 HG11 VAL 32 1HG1 VAL 32 0.308 -1.342 11.390 202 HG12 VAL 32 2HG1 VAL 32 0.094 -1.553 9.656 203 HG13 VAL 32 3HG1 VAL 32 1.167 -0.294 10.264 204 HG21 VAL 32 3HG2 VAL 32 2.246 -4.406 10.276 205 HG22 VAL 32 1HG2 VAL 32 0.811 -3.815 9.436 206 HG23 VAL 32 2HG2 VAL 32 0.821 -3.922 11.195 Start of MODEL 11 1 H1 PCA 1 HN PCA 1 -17.415 0.628 1.871 2 HA PCA 1 HA PCA 1 -15.549 2.117 2.806 3 HB2 PCA 1 1HB PCA 1 -13.940 -0.120 3.714 4 HB3 PCA 1 2HB PCA 1 -14.428 1.308 4.396 5 HG2 PCA 1 1HG PCA 1 -15.673 -1.244 4.998 6 HG3 PCA 1 2HG PCA 1 -15.991 0.303 5.497 7 H TRP 2 H TRP 2 -13.655 2.548 1.658 8 HA TRP 2 HA TRP 2 -12.785 0.643 -0.376 9 HB2 TRP 2 2HB TRP 2 -13.517 3.520 -0.981 10 HB3 TRP 2 3HB TRP 2 -12.728 2.419 -2.103 11 HD1 TRP 2 HD1 TRP 2 -16.113 3.072 -0.433 12 HE1 TRP 2 HE1 TRP 2 -17.940 1.836 -1.750 13 HE3 TRP 2 HE3 TRP 2 -13.151 0.437 -3.676 14 HZ2 TRP 2 HZ2 TRP 2 -18.114 -0.005 -3.880 15 HZ3 TRP 2 HZ3 TRP 2 -14.233 -1.038 -5.322 16 HH2 TRP 2 HH2 TRP 2 -16.664 -1.253 -5.420 17 H CYS 3 H CYS 3 -10.886 0.306 0.586 18 HA CYS 3 HA CYS 3 -8.848 2.334 0.337 19 HB2 CYS 3 2HB CYS 3 -8.057 2.194 2.664 20 HB3 CYS 3 3HB CYS 3 -9.697 2.826 2.595 21 H ALA 4 H ALA 4 -6.672 1.482 0.713 22 HA ALA 4 HA ALA 4 -6.444 -1.264 -0.207 23 HB1 ALA 4 3HB ALA 4 -4.339 0.861 0.228 24 HB2 ALA 4 1HB ALA 4 -5.121 0.468 -1.302 25 HB3 ALA 4 2HB ALA 4 -4.065 -0.713 -0.525 26 H GLU 5 H GLU 5 -6.176 -2.922 1.133 27 HA GLU 5 HA GLU 5 -5.499 -2.437 3.919 28 HB2 GLU 5 2HB GLU 5 -6.253 -4.732 4.319 29 HB3 GLU 5 3HB GLU 5 -7.454 -3.823 3.419 30 HG2 GLU 5 2HG GLU 5 -6.575 -4.924 1.337 31 HG3 GLU 5 3HG GLU 5 -5.605 -5.958 2.381 32 H GLU 6 H GLU 6 -4.443 -5.126 4.392 33 HA GLU 6 HA GLU 6 -1.662 -4.561 3.854 34 HB2 GLU 6 2HB GLU 6 -1.244 -6.618 5.247 35 HB3 GLU 6 3HB GLU 6 -2.110 -5.329 6.062 36 HG2 GLU 6 2HG GLU 6 -4.216 -6.540 5.736 37 HG3 GLU 6 3HG GLU 6 -3.343 -7.833 4.915 38 H GLY 7 H GLY 7 -0.729 -5.104 2.044 39 HA2 GLY 7 2HA GLY 7 0.192 -6.820 0.630 40 HA3 GLY 7 3HA GLY 7 -1.278 -7.751 0.866 41 H GLU 8 H GLU 8 -2.042 -4.531 0.408 42 HA GLU 8 HA GLU 8 -2.558 -4.952 -2.462 43 HB2 GLU 8 2HB GLU 8 -4.170 -3.527 -0.349 44 HB3 GLU 8 3HB GLU 8 -4.420 -3.221 -2.062 45 HG2 GLU 8 2HG GLU 8 -4.556 -5.995 -0.928 46 HG3 GLU 8 3HG GLU 8 -5.945 -4.911 -0.898 47 H SER 9 H SER 9 -2.581 -2.997 -3.796 48 HA SER 9 HA SER 9 -0.295 -1.340 -3.224 49 HB2 SER 9 2HB SER 9 -0.735 -0.407 -5.489 50 HB3 SER 9 3HB SER 9 -0.608 -2.164 -5.473 51 HG SER 9 HG SER 9 -3.132 -0.977 -5.199 52 H CYS 10 H CYS 10 -0.239 0.687 -2.517 53 HA CYS 10 HA CYS 10 -2.792 2.034 -1.983 54 HB2 CYS 10 2HB CYS 10 -1.599 3.332 -0.305 55 HB3 CYS 10 3HB CYS 10 -1.321 1.615 -0.044 56 H GLU 11 H GLU 11 -1.486 1.981 -4.601 57 HA GLU 11 HA GLU 11 -0.429 4.635 -5.053 58 HB2 GLU 11 2HB GLU 11 -0.167 3.933 -7.376 59 HB3 GLU 11 3HB GLU 11 0.489 2.726 -6.283 60 HG2 GLU 11 2HG GLU 11 -0.618 1.293 -7.627 61 HG3 GLU 11 3HG GLU 11 -2.003 1.743 -6.632 62 H VAL 12 H VAL 12 -3.505 3.295 -4.851 63 HA VAL 12 HA VAL 12 -4.670 5.524 -6.373 64 HB VAL 12 HB VAL 12 -5.045 3.377 -7.528 65 HG11 VAL 12 1HG1 VAL 12 -6.937 1.932 -6.312 66 HG12 VAL 12 2HG1 VAL 12 -6.050 2.493 -4.894 67 HG13 VAL 12 3HG1 VAL 12 -5.215 1.590 -6.155 68 HG21 VAL 12 3HG2 VAL 12 -7.513 3.532 -7.760 69 HG22 VAL 12 1HG2 VAL 12 -6.669 5.073 -7.902 70 HG23 VAL 12 2HG2 VAL 12 -7.520 4.668 -6.412 71 H TYR 13 H TYR 13 -5.002 3.356 -3.594 72 HA TYR 13 HA TYR 13 -6.543 5.437 -2.213 73 HB2 TYR 13 2HB TYR 13 -7.093 2.519 -2.489 74 HB3 TYR 13 3HB TYR 13 -7.518 3.317 -0.993 75 HD1 TYR 13 HD2 TYR 13 -8.140 3.296 -4.640 76 HD2 TYR 13 HD1 TYR 13 -9.440 4.693 -0.838 77 HE1 TYR 13 HE2 TYR 13 -10.243 4.062 -5.650 78 HE2 TYR 13 HE1 TYR 13 -11.551 5.457 -1.836 79 HH TYR 13 HH TYR 13 -12.412 6.116 -4.044 80 HA PRO 14 HA PRO 14 -3.560 5.028 1.087 81 HB2 PRO 14 2HB PRO 14 -5.093 5.672 3.253 82 HB3 PRO 14 3HB PRO 14 -4.575 6.874 2.056 83 HG2 PRO 14 2HG PRO 14 -7.203 5.485 2.316 84 HG3 PRO 14 3HG PRO 14 -6.858 7.191 1.957 85 HD2 PRO 14 2HD PRO 14 -7.512 5.404 0.035 86 HD3 PRO 14 3HD PRO 14 -6.430 6.773 -0.260 87 H CYS 15 H CYS 15 -3.547 4.068 3.539 88 HA CYS 15 HA CYS 15 -4.146 1.260 3.243 89 HB2 CYS 15 2HB CYS 15 -2.975 2.693 5.632 90 HB3 CYS 15 3HB CYS 15 -2.969 0.965 5.345 91 H CYS 16 H CYS 16 -5.038 0.158 5.416 92 HA CYS 16 HA CYS 16 -7.559 1.555 6.017 93 HB2 CYS 16 2HB CYS 16 -7.108 -1.424 5.876 94 HB3 CYS 16 3HB CYS 16 -8.648 -0.615 6.149 95 H ASP 17 H ASP 17 -5.407 -0.950 7.408 96 HA ASP 17 HA ASP 17 -6.440 -0.437 10.072 97 HB2 ASP 17 2HB ASP 17 -4.430 -2.406 8.982 98 HB3 ASP 17 3HB ASP 17 -4.772 -2.255 10.702 99 H GLY 18 H GLY 18 -4.536 1.426 8.407 100 HA2 GLY 18 2HA GLY 18 -3.204 3.180 9.212 101 HA3 GLY 18 3HA GLY 18 -2.993 2.302 10.721 102 H LEU 19 H LEU 19 -2.448 1.001 7.510 103 HA LEU 19 HA LEU 19 0.215 0.151 8.175 104 HB2 LEU 19 2HB LEU 19 -1.238 -0.011 5.545 105 HB3 LEU 19 3HB LEU 19 0.179 -0.927 5.995 106 HG LEU 19 HG LEU 19 -2.197 -1.275 7.734 107 HD11 LEU 19 1HD1 LEU 19 -3.200 -1.216 5.476 108 HD12 LEU 19 2HD1 LEU 19 -3.303 -2.803 6.233 109 HD13 LEU 19 3HD1 LEU 19 -2.098 -2.502 4.982 110 HD21 LEU 19 3HD2 LEU 19 0.183 -2.473 7.624 111 HD22 LEU 19 1HD2 LEU 19 -0.706 -3.518 6.519 112 HD23 LEU 19 2HD2 LEU 19 -1.276 -3.296 8.172 113 H ILE 20 H ILE 20 2.011 0.465 6.593 114 HA ILE 20 HA ILE 20 2.156 3.288 5.765 115 HB ILE 20 HB ILE 20 4.399 1.381 6.507 116 HG12 ILE 20 2HG1 ILE 20 4.043 3.910 7.992 117 HG13 ILE 20 3HG1 ILE 20 2.747 2.739 8.210 118 HG21 ILE 20 1HG2 ILE 20 5.382 2.771 4.902 119 HG22 ILE 20 2HG2 ILE 20 5.773 3.570 6.428 120 HG23 ILE 20 3HG2 ILE 20 4.460 4.184 5.419 121 HD11 ILE 20 3HD1 ILE 20 4.380 1.071 8.928 122 HD12 ILE 20 1HD1 ILE 20 4.437 2.516 9.936 123 HD13 ILE 20 2HD1 ILE 20 5.676 2.246 8.709 124 H CYS 21 H CYS 21 2.907 3.829 3.748 125 HA CYS 21 HA CYS 21 2.667 1.816 1.684 126 HB2 CYS 21 2HB CYS 21 3.028 4.800 1.721 127 HB3 CYS 21 3HB CYS 21 3.237 3.896 0.223 128 H TYR 22 H TYR 22 4.338 0.484 1.515 129 HA TYR 22 HA TYR 22 7.054 1.311 1.932 130 HB2 TYR 22 2HB TYR 22 5.680 -1.266 1.289 131 HB3 TYR 22 3HB TYR 22 7.423 -1.134 1.062 132 HD1 TYR 22 HD1 TYR 22 8.909 -0.851 2.956 133 HD2 TYR 22 HD2 TYR 22 4.710 -1.245 3.516 134 HE1 TYR 22 HE1 TYR 22 9.277 -1.295 5.345 135 HE2 TYR 22 HE2 TYR 22 5.067 -1.692 5.909 136 HH TYR 22 HH TYR 22 6.853 -2.513 7.384 137 HA PRO 23 HA PRO 23 7.947 2.390 -2.302 138 HB2 PRO 23 2HB PRO 23 10.672 2.221 -2.227 139 HB3 PRO 23 3HB PRO 23 9.774 3.548 -1.469 140 HG2 PRO 23 2HG PRO 23 10.963 1.122 -0.214 141 HG3 PRO 23 3HG PRO 23 10.940 2.799 0.368 142 HD2 PRO 23 2HD PRO 23 9.230 0.893 1.295 143 HD3 PRO 23 3HD PRO 23 8.820 2.612 1.223 144 H THR 24 H THR 24 6.874 0.121 -2.553 145 HA THR 24 HA THR 24 8.745 -1.931 -3.471 146 HB THR 24 HB THR 24 6.845 -3.441 -3.545 147 HG1 THR 24 HG1 THR 24 5.110 -2.276 -4.171 148 HG21 THR 24 3HG2 THR 24 6.186 -3.446 -1.200 149 HG22 THR 24 1HG2 THR 24 6.721 -1.774 -1.026 150 HG23 THR 24 2HG2 THR 24 7.898 -3.050 -1.348 151 H PHE 25 H PHE 25 8.547 -2.907 -5.548 152 HA PHE 25 HA PHE 25 7.477 -1.056 -7.555 153 HB2 PHE 25 2HB PHE 25 9.923 -2.667 -7.397 154 HB3 PHE 25 3HB PHE 25 9.111 -2.755 -8.953 155 HD1 PHE 25 HD1 PHE 25 10.507 -0.367 -6.470 156 HD2 PHE 25 HD2 PHE 25 9.314 -1.029 -10.506 157 HE1 PHE 25 HE1 PHE 25 11.502 1.788 -7.118 158 HE2 PHE 25 HE2 PHE 25 10.301 1.124 -11.156 159 HZ PHE 25 HZ PHE 25 11.400 2.538 -9.463 160 HA PRO 26 HA PRO 26 7.126 -1.042 -9.755 161 HB2 PRO 26 2HB PRO 26 4.489 -0.963 -10.915 162 HB3 PRO 26 3HB PRO 26 6.031 -1.290 -11.722 163 HG2 PRO 26 2HG PRO 26 4.050 -3.142 -11.401 164 HG3 PRO 26 3HG PRO 26 5.768 -3.537 -11.604 165 HD2 PRO 26 2HD PRO 26 4.128 -3.469 -9.109 166 HD3 PRO 26 3HD PRO 26 5.413 -4.599 -9.588 167 H GLU 27 H GLU 27 4.101 -1.669 -8.047 168 HA GLU 27 HA GLU 27 3.950 1.177 -7.328 169 HB2 GLU 27 2HB GLU 27 1.496 0.678 -6.829 170 HB3 GLU 27 3HB GLU 27 1.973 0.720 -8.518 171 HG2 GLU 27 2HG GLU 27 2.193 -1.851 -8.269 172 HG3 GLU 27 3HG GLU 27 1.199 -1.626 -6.832 173 HA PRO 28 HA PRO 28 4.820 0.128 -3.084 174 HB2 PRO 28 2HB PRO 28 3.348 2.054 -1.776 175 HB3 PRO 28 3HB PRO 28 4.926 2.350 -2.537 176 HG2 PRO 28 2HG PRO 28 2.197 2.923 -3.576 177 HG3 PRO 28 3HG PRO 28 3.670 3.908 -3.671 178 HD2 PRO 28 2HD PRO 28 2.799 2.476 -5.768 179 HD3 PRO 28 3HD PRO 28 4.529 2.694 -5.437 180 H ILE 29 H ILE 29 3.942 -0.723 -1.160 181 HA ILE 29 HA ILE 29 1.116 -1.568 -1.316 182 HB ILE 29 HB ILE 29 3.294 -3.238 -0.046 183 HG12 ILE 29 2HG1 ILE 29 3.926 -3.119 -2.379 184 HG13 ILE 29 3HG1 ILE 29 3.250 -4.707 -2.061 185 HG21 ILE 29 1HG2 ILE 29 0.505 -3.962 -0.934 186 HG22 ILE 29 2HG2 ILE 29 1.065 -3.763 0.726 187 HG23 ILE 29 3HG2 ILE 29 1.687 -5.086 -0.261 188 HD11 ILE 29 3HD1 ILE 29 1.195 -4.100 -3.185 189 HD12 ILE 29 1HD1 ILE 29 2.570 -3.771 -4.241 190 HD13 ILE 29 2HD1 ILE 29 1.765 -2.443 -3.400 191 H CYS 30 H CYS 30 0.054 -1.888 0.721 192 HA CYS 30 HA CYS 30 0.978 -0.043 2.771 193 HB2 CYS 30 2HB CYS 30 -1.619 -1.318 2.042 194 HB3 CYS 30 3HB CYS 30 -1.387 -0.845 3.713 195 H GLY 31 H GLY 31 2.098 -0.733 4.475 196 HA2 GLY 31 2HA GLY 31 1.416 -3.218 5.815 197 HA3 GLY 31 3HA GLY 31 3.017 -3.171 5.104 198 H VAL 32 H VAL 32 2.030 -3.326 7.931 199 HA VAL 32 HA VAL 32 3.043 -0.854 9.097 200 HB VAL 32 HB VAL 32 2.544 -2.128 11.319 201 HG11 VAL 32 1HG1 VAL 32 1.245 -0.223 10.227 202 HG12 VAL 32 2HG1 VAL 32 0.392 -1.226 11.398 203 HG13 VAL 32 3HG1 VAL 32 0.127 -1.472 9.675 204 HG21 VAL 32 3HG2 VAL 32 0.840 -3.836 11.219 205 HG22 VAL 32 1HG2 VAL 32 2.232 -4.355 10.268 206 HG23 VAL 32 2HG2 VAL 32 0.790 -3.736 9.460 Start of MODEL 12 1 H1 PCA 1 HN PCA 1 -17.416 0.618 1.909 2 HA PCA 1 HA PCA 1 -15.550 2.115 2.828 3 HB2 PCA 1 1HB PCA 1 -13.935 -0.113 3.747 4 HB3 PCA 1 2HB PCA 1 -14.423 1.320 4.418 5 HG2 PCA 1 1HG PCA 1 -15.661 -1.230 5.043 6 HG3 PCA 1 2HG PCA 1 -15.980 0.319 5.534 7 H TRP 2 H TRP 2 -13.658 2.541 1.670 8 HA TRP 2 HA TRP 2 -12.793 0.623 -0.353 9 HB2 TRP 2 2HB TRP 2 -13.531 3.495 -0.975 10 HB3 TRP 2 3HB TRP 2 -12.745 2.388 -2.092 11 HD1 TRP 2 HD1 TRP 2 -16.124 3.052 -0.419 12 HE1 TRP 2 HE1 TRP 2 -17.954 1.801 -1.719 13 HE3 TRP 2 HE3 TRP 2 -13.169 0.386 -3.645 14 HZ2 TRP 2 HZ2 TRP 2 -18.132 -0.061 -3.830 15 HZ3 TRP 2 HZ3 TRP 2 -14.255 -1.105 -5.272 16 HH2 TRP 2 HH2 TRP 2 -16.684 -1.323 -5.362 17 H CYS 3 H CYS 3 -10.891 0.295 0.601 18 HA CYS 3 HA CYS 3 -8.856 2.327 0.337 19 HB2 CYS 3 2HB CYS 3 -8.056 2.187 2.662 20 HB3 CYS 3 3HB CYS 3 -9.695 2.824 2.597 21 H ALA 4 H ALA 4 -6.677 1.478 0.714 22 HA ALA 4 HA ALA 4 -6.448 -1.270 -0.205 23 HB1 ALA 4 3HB ALA 4 -4.077 -0.719 -0.537 24 HB2 ALA 4 1HB ALA 4 -4.336 0.849 0.231 25 HB3 ALA 4 2HB ALA 4 -5.130 0.474 -1.299 26 H GLU 5 H GLU 5 -6.182 -2.923 1.138 27 HA GLU 5 HA GLU 5 -5.497 -2.440 3.923 28 HB2 GLU 5 2HB GLU 5 -6.250 -4.735 4.323 29 HB3 GLU 5 3HB GLU 5 -7.454 -3.827 3.426 30 HG2 GLU 5 2HG GLU 5 -6.577 -4.928 1.343 31 HG3 GLU 5 3HG GLU 5 -5.605 -5.960 2.385 32 H GLU 6 H GLU 6 -4.439 -5.129 4.394 33 HA GLU 6 HA GLU 6 -1.660 -4.559 3.854 34 HB2 GLU 6 2HB GLU 6 -1.237 -6.618 5.243 35 HB3 GLU 6 3HB GLU 6 -2.107 -5.331 6.059 36 HG2 GLU 6 2HG GLU 6 -4.210 -6.546 5.732 37 HG3 GLU 6 3HG GLU 6 -3.334 -7.836 4.911 38 H GLY 7 H GLY 7 -0.728 -5.100 2.040 39 HA2 GLY 7 2HA GLY 7 0.194 -6.812 0.626 40 HA3 GLY 7 3HA GLY 7 -1.275 -7.744 0.859 41 H GLU 8 H GLU 8 -2.045 -4.526 0.407 42 HA GLU 8 HA GLU 8 -2.560 -4.942 -2.464 43 HB2 GLU 8 2HB GLU 8 -4.169 -3.517 -0.349 44 HB3 GLU 8 3HB GLU 8 -4.421 -3.212 -2.061 45 HG2 GLU 8 2HG GLU 8 -4.557 -5.985 -0.927 46 HG3 GLU 8 3HG GLU 8 -5.946 -4.901 -0.894 47 H SER 9 H SER 9 -2.579 -2.987 -3.795 48 HA SER 9 HA SER 9 -0.293 -1.331 -3.222 49 HB2 SER 9 2HB SER 9 -0.733 -0.397 -5.488 50 HB3 SER 9 3HB SER 9 -0.604 -2.155 -5.472 51 HG SER 9 HG SER 9 -2.517 -2.197 -6.308 52 H CYS 10 H CYS 10 -0.237 0.694 -2.513 53 HA CYS 10 HA CYS 10 -2.790 2.041 -1.977 54 HB2 CYS 10 2HB CYS 10 -1.593 3.342 -0.305 55 HB3 CYS 10 3HB CYS 10 -1.313 1.627 -0.041 56 H GLU 11 H GLU 11 -1.489 1.985 -4.599 57 HA GLU 11 HA GLU 11 -0.441 4.644 -5.055 58 HB2 GLU 11 2HB GLU 11 -0.174 3.936 -7.377 59 HB3 GLU 11 3HB GLU 11 0.487 2.734 -6.281 60 HG2 GLU 11 2HG GLU 11 -0.614 1.294 -7.623 61 HG3 GLU 11 3HG GLU 11 -2.002 1.740 -6.629 62 H VAL 12 H VAL 12 -3.510 3.289 -4.852 63 HA VAL 12 HA VAL 12 -4.685 5.509 -6.379 64 HB VAL 12 HB VAL 12 -5.053 3.357 -7.528 65 HG11 VAL 12 1HG1 VAL 12 -5.212 1.575 -6.147 66 HG12 VAL 12 2HG1 VAL 12 -6.937 1.907 -6.307 67 HG13 VAL 12 3HG1 VAL 12 -6.054 2.479 -4.891 68 HG21 VAL 12 3HG2 VAL 12 -7.531 4.644 -6.414 69 HG22 VAL 12 1HG2 VAL 12 -7.522 3.502 -7.758 70 HG23 VAL 12 2HG2 VAL 12 -6.682 5.046 -7.907 71 H TYR 13 H TYR 13 -5.010 3.345 -3.596 72 HA TYR 13 HA TYR 13 -6.554 5.424 -2.216 73 HB2 TYR 13 2HB TYR 13 -7.099 2.506 -2.488 74 HB3 TYR 13 3HB TYR 13 -7.524 3.306 -0.992 75 HD1 TYR 13 HD2 TYR 13 -8.147 3.276 -4.640 76 HD2 TYR 13 HD1 TYR 13 -9.450 4.677 -0.839 77 HE1 TYR 13 HE2 TYR 13 -10.252 4.034 -5.650 78 HE2 TYR 13 HE1 TYR 13 -11.561 5.434 -1.839 79 HH TYR 13 HH TYR 13 -12.427 6.087 -4.049 80 HA PRO 14 HA PRO 14 -3.569 5.027 1.082 81 HB2 PRO 14 2HB PRO 14 -5.100 5.673 3.248 82 HB3 PRO 14 3HB PRO 14 -4.587 6.874 2.048 83 HG2 PRO 14 2HG PRO 14 -7.213 5.480 2.312 84 HG3 PRO 14 3HG PRO 14 -6.871 7.185 1.951 85 HD2 PRO 14 2HD PRO 14 -7.523 5.395 0.032 86 HD3 PRO 14 3HD PRO 14 -6.443 6.766 -0.265 87 H CYS 15 H CYS 15 -3.552 4.069 3.536 88 HA CYS 15 HA CYS 15 -4.150 1.261 3.242 89 HB2 CYS 15 2HB CYS 15 -2.978 2.695 5.631 90 HB3 CYS 15 3HB CYS 15 -2.971 0.970 5.345 91 H CYS 16 H CYS 16 -5.039 0.159 5.416 92 HA CYS 16 HA CYS 16 -7.561 1.553 6.015 93 HB2 CYS 16 2HB CYS 16 -7.104 -1.425 5.879 94 HB3 CYS 16 3HB CYS 16 -8.646 -0.619 6.156 95 H ASP 17 H ASP 17 -5.404 -0.942 7.413 96 HA ASP 17 HA ASP 17 -6.439 -0.422 10.075 97 HB2 ASP 17 2HB ASP 17 -4.431 -2.397 8.992 98 HB3 ASP 17 3HB ASP 17 -4.772 -2.241 10.712 99 H GLY 18 H GLY 18 -4.534 1.434 8.406 100 HA2 GLY 18 2HA GLY 18 -3.201 3.190 9.204 101 HA3 GLY 18 3HA GLY 18 -2.990 2.316 10.715 102 H LEU 19 H LEU 19 -2.447 1.011 7.505 103 HA LEU 19 HA LEU 19 0.215 0.156 8.173 104 HB2 LEU 19 2HB LEU 19 -1.238 -0.006 5.544 105 HB3 LEU 19 3HB LEU 19 0.179 -0.923 5.994 106 HG LEU 19 HG LEU 19 -2.200 -1.267 7.732 107 HD11 LEU 19 1HD1 LEU 19 -2.095 -2.500 4.982 108 HD12 LEU 19 2HD1 LEU 19 -3.198 -1.211 5.473 109 HD13 LEU 19 3HD1 LEU 19 -3.302 -2.799 6.232 110 HD21 LEU 19 3HD2 LEU 19 -1.278 -3.283 8.179 111 HD22 LEU 19 1HD2 LEU 19 0.182 -2.467 7.626 112 HD23 LEU 19 2HD2 LEU 19 -0.712 -3.516 6.527 113 H ILE 20 H ILE 20 2.013 0.466 6.596 114 HA ILE 20 HA ILE 20 2.164 3.288 5.765 115 HB ILE 20 HB ILE 20 4.402 1.377 6.509 116 HG12 ILE 20 2HG1 ILE 20 4.052 3.909 7.990 117 HG13 ILE 20 3HG1 ILE 20 2.754 2.739 8.209 118 HG21 ILE 20 1HG2 ILE 20 5.392 2.759 4.904 119 HG22 ILE 20 2HG2 ILE 20 5.780 3.563 6.428 120 HG23 ILE 20 3HG2 ILE 20 4.471 4.176 5.414 121 HD11 ILE 20 3HD1 ILE 20 5.681 2.244 8.711 122 HD12 ILE 20 1HD1 ILE 20 4.385 1.069 8.930 123 HD13 ILE 20 2HD1 ILE 20 4.442 2.515 9.937 124 H CYS 21 H CYS 21 2.918 3.824 3.746 125 HA CYS 21 HA CYS 21 2.672 1.811 1.684 126 HB2 CYS 21 2HB CYS 21 3.043 4.795 1.720 127 HB3 CYS 21 3HB CYS 21 3.246 3.889 0.221 128 H TYR 22 H TYR 22 4.341 0.475 1.520 129 HA TYR 22 HA TYR 22 7.059 1.295 1.937 130 HB2 TYR 22 2HB TYR 22 5.677 -1.276 1.289 131 HB3 TYR 22 3HB TYR 22 7.418 -1.150 1.060 132 HD1 TYR 22 HD1 TYR 22 8.910 -0.882 2.950 133 HD2 TYR 22 HD2 TYR 22 4.712 -1.253 3.520 134 HE1 TYR 22 HE1 TYR 22 9.282 -1.330 5.339 135 HE2 TYR 22 HE2 TYR 22 5.070 -1.703 5.911 136 HH TYR 22 HH TYR 22 8.041 -1.173 7.459 137 HA PRO 23 HA PRO 23 7.957 2.377 -2.296 138 HB2 PRO 23 2HB PRO 23 10.682 2.202 -2.220 139 HB3 PRO 23 3HB PRO 23 9.786 3.530 -1.460 140 HG2 PRO 23 2HG PRO 23 10.968 1.098 -0.209 141 HG3 PRO 23 3HG PRO 23 10.950 2.774 0.377 142 HD2 PRO 23 2HD PRO 23 9.234 0.871 1.300 143 HD3 PRO 23 3HD PRO 23 8.829 2.590 1.230 144 H THR 24 H THR 24 6.878 0.113 -2.552 145 HA THR 24 HA THR 24 8.743 -1.942 -3.474 146 HB THR 24 HB THR 24 6.840 -3.448 -3.550 147 HG1 THR 24 HG1 THR 24 5.041 -1.606 -2.495 148 HG21 THR 24 3HG2 THR 24 7.895 -3.060 -1.351 149 HG22 THR 24 1HG2 THR 24 6.182 -3.457 -1.205 150 HG23 THR 24 2HG2 THR 24 6.719 -1.785 -1.028 151 H PHE 25 H PHE 25 8.547 -2.910 -5.553 152 HA PHE 25 HA PHE 25 7.481 -1.054 -7.556 153 HB2 PHE 25 2HB PHE 25 9.923 -2.671 -7.400 154 HB3 PHE 25 3HB PHE 25 9.110 -2.753 -8.957 155 HD1 PHE 25 HD1 PHE 25 10.515 -0.376 -6.468 156 HD2 PHE 25 HD2 PHE 25 9.319 -1.023 -10.505 157 HE1 PHE 25 HE1 PHE 25 11.516 1.779 -7.109 158 HE2 PHE 25 HE2 PHE 25 10.313 1.129 -11.148 159 HZ PHE 25 HZ PHE 25 11.415 2.534 -9.451 160 HA PRO 26 HA PRO 26 7.132 -1.032 -9.755 161 HB2 PRO 26 2HB PRO 26 4.495 -0.945 -10.915 162 HB3 PRO 26 3HB PRO 26 6.035 -1.273 -11.723 163 HG2 PRO 26 2HG PRO 26 4.051 -3.122 -11.409 164 HG3 PRO 26 3HG PRO 26 5.768 -3.519 -11.609 165 HD2 PRO 26 2HD PRO 26 4.126 -3.453 -9.117 166 HD3 PRO 26 3HD PRO 26 5.408 -4.586 -9.597 167 H GLU 27 H GLU 27 4.102 -1.659 -8.050 168 HA GLU 27 HA GLU 27 3.958 1.187 -7.323 169 HB2 GLU 27 2HB GLU 27 1.503 0.691 -6.827 170 HB3 GLU 27 3HB GLU 27 1.979 0.736 -8.515 171 HG2 GLU 27 2HG GLU 27 2.197 -1.839 -8.270 172 HG3 GLU 27 3HG GLU 27 1.200 -1.614 -6.835 173 HA PRO 28 HA PRO 28 4.823 0.126 -3.081 174 HB2 PRO 28 2HB PRO 28 3.357 2.053 -1.770 175 HB3 PRO 28 3HB PRO 28 4.936 2.348 -2.531 176 HG2 PRO 28 2HG PRO 28 2.208 2.929 -3.568 177 HG3 PRO 28 3HG PRO 28 3.682 3.912 -3.662 178 HD2 PRO 28 2HD PRO 28 2.808 2.485 -5.760 179 HD3 PRO 28 3HD PRO 28 4.538 2.699 -5.431 180 H ILE 29 H ILE 29 3.944 -0.725 -1.158 181 HA ILE 29 HA ILE 29 1.116 -1.565 -1.316 182 HB ILE 29 HB ILE 29 3.292 -3.239 -0.047 183 HG12 ILE 29 2HG1 ILE 29 3.922 -3.119 -2.380 184 HG13 ILE 29 3HG1 ILE 29 3.243 -4.705 -2.064 185 HG21 ILE 29 1HG2 ILE 29 0.501 -3.959 -0.935 186 HG22 ILE 29 2HG2 ILE 29 1.061 -3.761 0.724 187 HG23 ILE 29 3HG2 ILE 29 1.681 -5.084 -0.263 188 HD11 ILE 29 3HD1 ILE 29 1.191 -4.094 -3.187 189 HD12 ILE 29 1HD1 ILE 29 2.567 -3.765 -4.242 190 HD13 ILE 29 2HD1 ILE 29 1.764 -2.438 -3.399 191 H CYS 30 H CYS 30 0.051 -1.883 0.719 192 HA CYS 30 HA CYS 30 0.977 -0.041 2.771 193 HB2 CYS 30 2HB CYS 30 -1.621 -1.313 2.040 194 HB3 CYS 30 3HB CYS 30 -1.390 -0.840 3.711 195 H GLY 31 H GLY 31 2.096 -0.734 4.474 196 HA2 GLY 31 2HA GLY 31 1.409 -3.216 5.816 197 HA3 GLY 31 3HA GLY 31 3.008 -3.174 5.103 198 H VAL 32 H VAL 32 2.023 -3.323 7.931 199 HA VAL 32 HA VAL 32 3.047 -0.854 9.093 200 HB VAL 32 HB VAL 32 2.548 -2.121 11.318 201 HG11 VAL 32 1HG1 VAL 32 0.129 -1.461 9.676 202 HG12 VAL 32 2HG1 VAL 32 1.251 -0.216 10.221 203 HG13 VAL 32 3HG1 VAL 32 0.398 -1.211 11.399 204 HG21 VAL 32 3HG2 VAL 32 0.830 -3.819 11.219 205 HG22 VAL 32 1HG2 VAL 32 2.226 -4.350 10.281 206 HG23 VAL 32 2HG2 VAL 32 0.793 -3.730 9.458 Start of MODEL 13 1 H1 PCA 1 HN PCA 1 -17.418 0.665 1.878 2 HA PCA 1 HA PCA 1 -15.547 2.148 2.811 3 HB2 PCA 1 1HB PCA 1 -13.946 -0.096 3.720 4 HB3 PCA 1 2HB PCA 1 -14.429 1.334 4.401 5 HG2 PCA 1 1HG PCA 1 -15.681 -1.214 5.004 6 HG3 PCA 1 2HG PCA 1 -15.994 0.334 5.505 7 H TRP 2 H TRP 2 -13.651 2.571 1.660 8 HA TRP 2 HA TRP 2 -12.788 0.660 -0.370 9 HB2 TRP 2 2HB TRP 2 -13.514 3.538 -0.980 10 HB3 TRP 2 3HB TRP 2 -12.729 2.433 -2.101 11 HD1 TRP 2 HD1 TRP 2 -16.109 3.100 -0.430 12 HE1 TRP 2 HE1 TRP 2 -17.942 1.866 -1.743 13 HE3 TRP 2 HE3 TRP 2 -13.157 0.445 -3.668 14 HZ2 TRP 2 HZ2 TRP 2 -18.123 0.019 -3.868 15 HZ3 TRP 2 HZ3 TRP 2 -14.246 -1.030 -5.308 16 HH2 TRP 2 HH2 TRP 2 -16.676 -1.239 -5.404 17 H CYS 3 H CYS 3 -10.888 0.320 0.589 18 HA CYS 3 HA CYS 3 -8.846 2.343 0.337 19 HB2 CYS 3 2HB CYS 3 -8.054 2.201 2.664 20 HB3 CYS 3 3HB CYS 3 -9.692 2.837 2.595 21 H ALA 4 H ALA 4 -6.672 1.487 0.715 22 HA ALA 4 HA ALA 4 -6.450 -1.260 -0.205 23 HB1 ALA 4 3HB ALA 4 -5.124 0.474 -1.300 24 HB2 ALA 4 1HB ALA 4 -4.073 -0.715 -0.529 25 HB3 ALA 4 2HB ALA 4 -4.337 0.857 0.230 26 H GLU 5 H GLU 5 -6.176 -2.920 1.131 27 HA GLU 5 HA GLU 5 -5.502 -2.435 3.919 28 HB2 GLU 5 2HB GLU 5 -6.257 -4.730 4.318 29 HB3 GLU 5 3HB GLU 5 -7.458 -3.822 3.419 30 HG2 GLU 5 2HG GLU 5 -6.580 -4.921 1.338 31 HG3 GLU 5 3HG GLU 5 -5.610 -5.955 2.380 32 H GLU 6 H GLU 6 -4.447 -5.125 4.392 33 HA GLU 6 HA GLU 6 -1.667 -4.560 3.855 34 HB2 GLU 6 2HB GLU 6 -1.249 -6.616 5.250 35 HB3 GLU 6 3HB GLU 6 -2.118 -5.328 6.062 36 HG2 GLU 6 2HG GLU 6 -4.222 -6.539 5.738 37 HG3 GLU 6 3HG GLU 6 -3.348 -7.831 4.916 38 H GLY 7 H GLY 7 -0.730 -5.109 2.048 39 HA2 GLY 7 2HA GLY 7 0.190 -6.822 0.635 40 HA3 GLY 7 3HA GLY 7 -1.281 -7.754 0.871 41 H GLU 8 H GLU 8 -2.041 -4.532 0.411 42 HA GLU 8 HA GLU 8 -2.557 -4.956 -2.460 43 HB2 GLU 8 2HB GLU 8 -4.169 -3.531 -0.347 44 HB3 GLU 8 3HB GLU 8 -4.421 -3.224 -2.059 45 HG2 GLU 8 2HG GLU 8 -4.557 -5.998 -0.926 46 HG3 GLU 8 3HG GLU 8 -5.946 -4.914 -0.898 47 H SER 9 H SER 9 -2.582 -2.999 -3.792 48 HA SER 9 HA SER 9 -0.296 -1.343 -3.223 49 HB2 SER 9 2HB SER 9 -0.738 -0.410 -5.488 50 HB3 SER 9 3HB SER 9 -0.610 -2.168 -5.471 51 HG SER 9 HG SER 9 -2.955 -2.179 -5.382 52 H CYS 10 H CYS 10 -0.240 0.685 -2.517 53 HA CYS 10 HA CYS 10 -2.792 2.032 -1.984 54 HB2 CYS 10 2HB CYS 10 -1.601 3.330 -0.305 55 HB3 CYS 10 3HB CYS 10 -1.325 1.612 -0.043 56 H GLU 11 H GLU 11 -1.488 1.979 -4.603 57 HA GLU 11 HA GLU 11 -0.428 4.631 -5.052 58 HB2 GLU 11 2HB GLU 11 -0.165 3.928 -7.377 59 HB3 GLU 11 3HB GLU 11 0.491 2.722 -6.282 60 HG2 GLU 11 2HG GLU 11 -0.618 1.289 -7.627 61 HG3 GLU 11 3HG GLU 11 -2.003 1.741 -6.631 62 H VAL 12 H VAL 12 -3.504 3.293 -4.853 63 HA VAL 12 HA VAL 12 -4.665 5.524 -6.375 64 HB VAL 12 HB VAL 12 -5.043 3.377 -7.529 65 HG11 VAL 12 1HG1 VAL 12 -6.938 1.937 -6.312 66 HG12 VAL 12 2HG1 VAL 12 -6.050 2.495 -4.894 67 HG13 VAL 12 3HG1 VAL 12 -5.216 1.590 -6.155 68 HG21 VAL 12 3HG2 VAL 12 -7.510 3.538 -7.765 69 HG22 VAL 12 1HG2 VAL 12 -6.664 5.078 -7.900 70 HG23 VAL 12 2HG2 VAL 12 -7.519 4.671 -6.413 71 H TYR 13 H TYR 13 -4.999 3.358 -3.595 72 HA TYR 13 HA TYR 13 -6.538 5.440 -2.212 73 HB2 TYR 13 2HB TYR 13 -7.093 2.524 -2.490 74 HB3 TYR 13 3HB TYR 13 -7.516 3.323 -0.993 75 HD1 TYR 13 HD2 TYR 13 -8.139 3.302 -4.640 76 HD2 TYR 13 HD1 TYR 13 -9.435 4.703 -0.838 77 HE1 TYR 13 HE2 TYR 13 -10.240 4.070 -5.650 78 HE2 TYR 13 HE1 TYR 13 -11.544 5.470 -1.836 79 HH TYR 13 HH TYR 13 -12.546 4.568 -4.949 80 HA PRO 14 HA PRO 14 -3.555 5.026 1.086 81 HB2 PRO 14 2HB PRO 14 -5.085 5.673 3.253 82 HB3 PRO 14 3HB PRO 14 -4.566 6.876 2.056 83 HG2 PRO 14 2HG PRO 14 -7.197 5.490 2.316 84 HG3 PRO 14 3HG PRO 14 -6.849 7.195 1.958 85 HD2 PRO 14 2HD PRO 14 -7.506 5.409 0.035 86 HD3 PRO 14 3HD PRO 14 -6.423 6.777 -0.259 87 H CYS 15 H CYS 15 -3.546 4.068 3.540 88 HA CYS 15 HA CYS 15 -4.147 1.262 3.244 89 HB2 CYS 15 2HB CYS 15 -2.974 2.692 5.633 90 HB3 CYS 15 3HB CYS 15 -2.969 0.965 5.346 91 H CYS 16 H CYS 16 -5.039 0.160 5.415 92 HA CYS 16 HA CYS 16 -7.557 1.560 6.019 93 HB2 CYS 16 2HB CYS 16 -7.113 -1.420 5.876 94 HB3 CYS 16 3HB CYS 16 -8.651 -0.608 6.150 95 H ASP 17 H ASP 17 -5.410 -0.952 7.404 96 HA ASP 17 HA ASP 17 -6.442 -0.441 10.069 97 HB2 ASP 17 2HB ASP 17 -4.431 -2.409 8.976 98 HB3 ASP 17 3HB ASP 17 -4.772 -2.262 10.697 99 H GLY 18 H GLY 18 -4.536 1.423 8.408 100 HA2 GLY 18 2HA GLY 18 -3.204 3.176 9.215 101 HA3 GLY 18 3HA GLY 18 -2.993 2.296 10.722 102 H LEU 19 H LEU 19 -2.449 0.998 7.509 103 HA LEU 19 HA LEU 19 0.214 0.149 8.175 104 HB2 LEU 19 2HB LEU 19 -1.240 -0.014 5.545 105 HB3 LEU 19 3HB LEU 19 0.179 -0.927 5.994 106 HG LEU 19 HG LEU 19 -2.194 -1.279 7.736 107 HD11 LEU 19 1HD1 LEU 19 -3.302 -2.805 6.233 108 HD12 LEU 19 2HD1 LEU 19 -2.102 -2.502 4.981 109 HD13 LEU 19 3HD1 LEU 19 -3.202 -1.215 5.481 110 HD21 LEU 19 3HD2 LEU 19 -1.273 -3.302 8.166 111 HD22 LEU 19 1HD2 LEU 19 0.186 -2.476 7.621 112 HD23 LEU 19 2HD2 LEU 19 -0.706 -3.519 6.513 113 H ILE 20 H ILE 20 2.010 0.464 6.593 114 HA ILE 20 HA ILE 20 2.155 3.287 5.767 115 HB ILE 20 HB ILE 20 4.398 1.382 6.507 116 HG12 ILE 20 2HG1 ILE 20 4.043 3.909 7.993 117 HG13 ILE 20 3HG1 ILE 20 2.747 2.738 8.209 118 HG21 ILE 20 1HG2 ILE 20 5.383 2.770 4.905 119 HG22 ILE 20 2HG2 ILE 20 5.769 3.573 6.430 120 HG23 ILE 20 3HG2 ILE 20 4.457 4.183 5.416 121 HD11 ILE 20 3HD1 ILE 20 4.435 2.512 9.936 122 HD12 ILE 20 1HD1 ILE 20 5.674 2.245 8.710 123 HD13 ILE 20 2HD1 ILE 20 4.378 1.068 8.927 124 H CYS 21 H CYS 21 2.907 3.828 3.748 125 HA CYS 21 HA CYS 21 2.666 1.816 1.685 126 HB2 CYS 21 2HB CYS 21 3.024 4.799 1.724 127 HB3 CYS 21 3HB CYS 21 3.234 3.897 0.224 128 H TYR 22 H TYR 22 4.337 0.486 1.514 129 HA TYR 22 HA TYR 22 7.053 1.315 1.930 130 HB2 TYR 22 2HB TYR 22 5.682 -1.262 1.288 131 HB3 TYR 22 3HB TYR 22 7.424 -1.129 1.059 132 HD1 TYR 22 HD2 TYR 22 8.911 -0.841 2.954 133 HD2 TYR 22 HD1 TYR 22 4.714 -1.246 3.514 134 HE1 TYR 22 HE2 TYR 22 9.281 -1.281 5.343 135 HE2 TYR 22 HE1 TYR 22 5.071 -1.689 5.909 136 HH TYR 22 HH TYR 22 8.035 -1.131 7.460 137 HA PRO 23 HA PRO 23 7.942 2.394 -2.307 138 HB2 PRO 23 2HB PRO 23 10.669 2.227 -2.234 139 HB3 PRO 23 3HB PRO 23 9.767 3.554 -1.475 140 HG2 PRO 23 2HG PRO 23 10.961 1.129 -0.220 141 HG3 PRO 23 3HG PRO 23 10.937 2.807 0.361 142 HD2 PRO 23 2HD PRO 23 9.229 0.899 1.292 143 HD3 PRO 23 3HD PRO 23 8.818 2.619 1.217 144 H THR 24 H THR 24 6.872 0.123 -2.555 145 HA THR 24 HA THR 24 8.744 -1.926 -3.474 146 HB THR 24 HB THR 24 6.846 -3.439 -3.545 147 HG1 THR 24 HG1 THR 24 5.053 -1.576 -2.503 148 HG21 THR 24 3HG2 THR 24 7.902 -3.043 -1.349 149 HG22 THR 24 1HG2 THR 24 6.192 -3.446 -1.199 150 HG23 THR 24 2HG2 THR 24 6.721 -1.771 -1.026 151 H PHE 25 H PHE 25 8.558 -2.895 -5.551 152 HA PHE 25 HA PHE 25 7.478 -1.051 -7.556 153 HB2 PHE 25 2HB PHE 25 9.928 -2.656 -7.400 154 HB3 PHE 25 3HB PHE 25 9.116 -2.744 -8.956 155 HD1 PHE 25 HD1 PHE 25 10.507 -0.354 -6.473 156 HD2 PHE 25 HD2 PHE 25 9.316 -1.016 -10.508 157 HE1 PHE 25 HE1 PHE 25 11.497 1.806 -7.118 158 HE2 PHE 25 HE2 PHE 25 10.296 1.141 -11.156 159 HZ PHE 25 HZ PHE 25 11.391 2.556 -9.461 160 HA PRO 26 HA PRO 26 7.129 -1.037 -9.757 161 HB2 PRO 26 2HB PRO 26 4.491 -0.965 -10.916 162 HB3 PRO 26 3HB PRO 26 6.033 -1.288 -11.724 163 HG2 PRO 26 2HG PRO 26 4.058 -3.145 -11.404 164 HG3 PRO 26 3HG PRO 26 5.775 -3.535 -11.606 165 HD2 PRO 26 2HD PRO 26 4.135 -3.472 -9.112 166 HD3 PRO 26 3HD PRO 26 5.424 -4.596 -9.590 167 H GLU 27 H GLU 27 4.105 -1.672 -8.047 168 HA GLU 27 HA GLU 27 3.948 1.174 -7.328 169 HB2 GLU 27 2HB GLU 27 1.496 0.674 -6.833 170 HB3 GLU 27 3HB GLU 27 1.973 0.710 -8.520 171 HG2 GLU 27 2HG GLU 27 2.195 -1.860 -8.263 172 HG3 GLU 27 3HG GLU 27 1.200 -1.632 -6.826 173 HA PRO 28 HA PRO 28 4.818 0.128 -3.084 174 HB2 PRO 28 2HB PRO 28 3.344 2.052 -1.777 175 HB3 PRO 28 3HB PRO 28 4.922 2.351 -2.539 176 HG2 PRO 28 2HG PRO 28 2.192 2.920 -3.578 177 HG3 PRO 28 3HG PRO 28 3.663 3.907 -3.675 178 HD2 PRO 28 2HD PRO 28 2.794 2.472 -5.769 179 HD3 PRO 28 3HD PRO 28 4.524 2.693 -5.439 180 H ILE 29 H ILE 29 3.942 -0.723 -1.159 181 HA ILE 29 HA ILE 29 1.117 -1.569 -1.315 182 HB ILE 29 HB ILE 29 3.295 -3.240 -0.046 183 HG12 ILE 29 2HG1 ILE 29 3.924 -3.118 -2.380 184 HG13 ILE 29 3HG1 ILE 29 3.251 -4.707 -2.061 185 HG21 ILE 29 1HG2 ILE 29 1.688 -5.087 -0.260 186 HG22 ILE 29 2HG2 ILE 29 0.506 -3.965 -0.933 187 HG23 ILE 29 3HG2 ILE 29 1.066 -3.764 0.727 188 HD11 ILE 29 3HD1 ILE 29 1.765 -2.446 -3.399 189 HD12 ILE 29 1HD1 ILE 29 1.194 -4.102 -3.182 190 HD13 ILE 29 2HD1 ILE 29 2.567 -3.775 -4.238 191 H CYS 30 H CYS 30 0.055 -1.891 0.723 192 HA CYS 30 HA CYS 30 0.979 -0.045 2.772 193 HB2 CYS 30 2HB CYS 30 -1.617 -1.322 2.044 194 HB3 CYS 30 3HB CYS 30 -1.386 -0.845 3.715 195 H GLY 31 H GLY 31 2.101 -0.733 4.476 196 HA2 GLY 31 2HA GLY 31 1.420 -3.219 5.814 197 HA3 GLY 31 3HA GLY 31 3.021 -3.170 5.105 198 H VAL 32 H VAL 32 2.029 -3.325 7.932 199 HA VAL 32 HA VAL 32 3.038 -0.852 9.100 200 HB VAL 32 HB VAL 32 2.542 -2.126 11.321 201 HG11 VAL 32 1HG1 VAL 32 0.125 -1.473 9.672 202 HG12 VAL 32 2HG1 VAL 32 1.238 -0.225 10.228 203 HG13 VAL 32 3HG1 VAL 32 0.385 -1.229 11.397 204 HG21 VAL 32 3HG2 VAL 32 2.233 -4.354 10.271 205 HG22 VAL 32 1HG2 VAL 32 0.793 -3.739 9.459 206 HG23 VAL 32 2HG2 VAL 32 0.840 -3.837 11.219 Start of MODEL 14 1 H1 PCA 1 HN PCA 1 -17.412 0.615 1.920 2 HA PCA 1 HA PCA 1 -15.542 2.102 2.849 3 HB2 PCA 1 1HB PCA 1 -13.930 -0.135 3.747 4 HB3 PCA 1 2HB PCA 1 -14.413 1.293 4.432 5 HG2 PCA 1 1HG PCA 1 -15.656 -1.259 5.039 6 HG3 PCA 1 2HG PCA 1 -15.971 0.289 5.540 7 H TRP 2 H TRP 2 -13.652 2.537 1.691 8 HA TRP 2 HA TRP 2 -12.791 0.632 -0.348 9 HB2 TRP 2 2HB TRP 2 -13.528 3.509 -0.949 10 HB3 TRP 2 3HB TRP 2 -12.745 2.410 -2.074 11 HD1 TRP 2 HD1 TRP 2 -16.121 3.064 -0.389 12 HE1 TRP 2 HE1 TRP 2 -17.955 1.827 -1.696 13 HE3 TRP 2 HE3 TRP 2 -13.175 0.423 -3.643 14 HZ2 TRP 2 HZ2 TRP 2 -18.138 -0.018 -3.822 15 HZ3 TRP 2 HZ3 TRP 2 -14.264 -1.054 -5.281 16 HH2 TRP 2 HH2 TRP 2 -16.695 -1.269 -5.367 17 H CYS 3 H CYS 3 -10.887 0.297 0.603 18 HA CYS 3 HA CYS 3 -8.853 2.329 0.348 19 HB2 CYS 3 2HB CYS 3 -8.049 2.175 2.673 20 HB3 CYS 3 3HB CYS 3 -9.686 2.814 2.613 21 H ALA 4 H ALA 4 -6.674 1.483 0.703 22 HA ALA 4 HA ALA 4 -6.447 -1.261 -0.226 23 HB1 ALA 4 3HB ALA 4 -4.081 -0.710 -0.575 24 HB2 ALA 4 1HB ALA 4 -4.328 0.851 0.212 25 HB3 ALA 4 2HB ALA 4 -5.134 0.496 -1.314 26 H GLU 5 H GLU 5 -6.187 -2.918 1.113 27 HA GLU 5 HA GLU 5 -5.497 -2.451 3.896 28 HB2 GLU 5 2HB GLU 5 -6.236 -4.753 4.280 29 HB3 GLU 5 3HB GLU 5 -7.445 -3.847 3.385 30 HG2 GLU 5 2HG GLU 5 -6.553 -4.928 1.297 31 HG3 GLU 5 3HG GLU 5 -5.581 -5.964 2.337 32 H GLU 6 H GLU 6 -4.422 -5.133 4.355 33 HA GLU 6 HA GLU 6 -1.647 -4.546 3.816 34 HB2 GLU 6 2HB GLU 6 -1.213 -6.603 5.205 35 HB3 GLU 6 3HB GLU 6 -2.090 -5.321 6.023 36 HG2 GLU 6 2HG GLU 6 -4.185 -6.547 5.697 37 HG3 GLU 6 3HG GLU 6 -3.304 -7.831 4.870 38 H GLY 7 H GLY 7 -0.708 -5.083 2.008 39 HA2 GLY 7 2HA GLY 7 0.223 -6.797 0.596 40 HA3 GLY 7 3HA GLY 7 -1.249 -7.728 0.820 41 H GLU 8 H GLU 8 -2.056 -4.530 0.379 42 HA GLU 8 HA GLU 8 -2.539 -4.931 -2.499 43 HB2 GLU 8 2HB GLU 8 -4.164 -3.518 -0.389 44 HB3 GLU 8 3HB GLU 8 -4.408 -3.209 -2.101 45 HG2 GLU 8 2HG GLU 8 -4.540 -5.986 -0.976 46 HG3 GLU 8 3HG GLU 8 -5.933 -4.907 -0.947 47 H SER 9 H SER 9 -2.560 -2.968 -3.825 48 HA SER 9 HA SER 9 -0.282 -1.308 -3.229 49 HB2 SER 9 2HB SER 9 -0.730 -0.349 -5.488 50 HB3 SER 9 3HB SER 9 -0.561 -2.101 -5.488 51 HG SER 9 HG SER 9 -2.458 -2.155 -6.364 52 H CYS 10 H CYS 10 -0.231 0.715 -2.520 53 HA CYS 10 HA CYS 10 -2.790 2.049 -1.979 54 HB2 CYS 10 2HB CYS 10 -1.599 3.349 -0.298 55 HB3 CYS 10 3HB CYS 10 -1.315 1.631 -0.042 56 H GLU 11 H GLU 11 -1.507 2.015 -4.600 57 HA GLU 11 HA GLU 11 -0.457 4.675 -5.045 58 HB2 GLU 11 2HB GLU 11 -0.196 3.980 -7.372 59 HB3 GLU 11 3HB GLU 11 0.472 2.777 -6.282 60 HG2 GLU 11 2HG GLU 11 -0.629 1.336 -7.625 61 HG3 GLU 11 3HG GLU 11 -2.014 1.775 -6.626 62 H VAL 12 H VAL 12 -3.526 3.309 -4.851 63 HA VAL 12 HA VAL 12 -4.705 5.537 -6.365 64 HB VAL 12 HB VAL 12 -5.071 3.389 -7.520 65 HG11 VAL 12 1HG1 VAL 12 -5.228 1.601 -6.148 66 HG12 VAL 12 2HG1 VAL 12 -6.953 1.934 -6.300 67 HG13 VAL 12 3HG1 VAL 12 -6.067 2.500 -4.885 68 HG21 VAL 12 3HG2 VAL 12 -6.704 5.077 -7.890 69 HG22 VAL 12 1HG2 VAL 12 -7.550 4.669 -6.400 70 HG23 VAL 12 2HG2 VAL 12 -7.541 3.532 -7.748 71 H TYR 13 H TYR 13 -5.016 3.367 -3.586 72 HA TYR 13 HA TYR 13 -6.561 5.438 -2.197 73 HB2 TYR 13 2HB TYR 13 -7.106 2.520 -2.479 74 HB3 TYR 13 3HB TYR 13 -7.528 3.314 -0.980 75 HD1 TYR 13 HD2 TYR 13 -8.160 3.295 -4.625 76 HD2 TYR 13 HD1 TYR 13 -9.453 4.689 -0.818 77 HE1 TYR 13 HE2 TYR 13 -10.266 4.057 -5.629 78 HE2 TYR 13 HE1 TYR 13 -11.567 5.449 -1.811 79 HH TYR 13 HH TYR 13 -12.436 6.108 -4.016 80 HA PRO 14 HA PRO 14 -3.568 5.026 1.094 81 HB2 PRO 14 2HB PRO 14 -5.095 5.662 3.266 82 HB3 PRO 14 3HB PRO 14 -4.583 6.869 2.069 83 HG2 PRO 14 2HG PRO 14 -7.209 5.475 2.333 84 HG3 PRO 14 3HG PRO 14 -6.868 7.182 1.979 85 HD2 PRO 14 2HD PRO 14 -7.524 5.398 0.052 86 HD3 PRO 14 3HD PRO 14 -6.445 6.771 -0.240 87 H CYS 15 H CYS 15 -3.554 4.062 3.548 88 HA CYS 15 HA CYS 15 -4.142 1.255 3.245 89 HB2 CYS 15 2HB CYS 15 -2.983 2.685 5.642 90 HB3 CYS 15 3HB CYS 15 -2.967 0.959 5.349 91 H CYS 16 H CYS 16 -5.033 0.145 5.415 92 HA CYS 16 HA CYS 16 -7.561 1.528 6.011 93 HB2 CYS 16 2HB CYS 16 -7.090 -1.447 5.867 94 HB3 CYS 16 3HB CYS 16 -8.635 -0.653 6.151 95 H ASP 17 H ASP 17 -5.392 -0.957 7.409 96 HA ASP 17 HA ASP 17 -6.436 -0.444 10.071 97 HB2 ASP 17 2HB ASP 17 -4.418 -2.410 8.990 98 HB3 ASP 17 3HB ASP 17 -4.763 -2.256 10.709 99 H GLY 18 H GLY 18 -4.537 1.421 8.405 100 HA2 GLY 18 2HA GLY 18 -3.210 3.182 9.208 101 HA3 GLY 18 3HA GLY 18 -2.999 2.307 10.718 102 H LEU 19 H LEU 19 -2.445 1.003 7.510 103 HA LEU 19 HA LEU 19 0.218 0.158 8.182 104 HB2 LEU 19 2HB LEU 19 -1.231 -0.010 5.551 105 HB3 LEU 19 3HB LEU 19 0.189 -0.920 6.002 106 HG LEU 19 HG LEU 19 -2.189 -1.274 7.740 107 HD11 LEU 19 1HD1 LEU 19 -2.079 -2.500 4.987 108 HD12 LEU 19 2HD1 LEU 19 -3.190 -1.223 5.484 109 HD13 LEU 19 3HD1 LEU 19 -3.282 -2.814 6.236 110 HD21 LEU 19 3HD2 LEU 19 0.200 -2.465 7.627 111 HD22 LEU 19 1HD2 LEU 19 -0.696 -3.519 6.535 112 HD23 LEU 19 2HD2 LEU 19 -1.256 -3.284 8.190 113 H ILE 20 H ILE 20 2.015 0.472 6.599 114 HA ILE 20 HA ILE 20 2.161 3.295 5.773 115 HB ILE 20 HB ILE 20 4.403 1.387 6.509 116 HG12 ILE 20 2HG1 ILE 20 4.052 3.909 8.003 117 HG13 ILE 20 3HG1 ILE 20 2.755 2.738 8.217 118 HG21 ILE 20 1HG2 ILE 20 5.774 3.580 6.437 119 HG22 ILE 20 2HG2 ILE 20 4.463 4.189 5.424 120 HG23 ILE 20 3HG2 ILE 20 5.391 2.778 4.912 121 HD11 ILE 20 3HD1 ILE 20 5.681 2.240 8.713 122 HD12 ILE 20 1HD1 ILE 20 4.383 1.064 8.927 123 HD13 ILE 20 2HD1 ILE 20 4.445 2.507 9.941 124 H CYS 21 H CYS 21 2.913 3.836 3.756 125 HA CYS 21 HA CYS 21 2.672 1.826 1.690 126 HB2 CYS 21 2HB CYS 21 3.032 4.810 1.730 127 HB3 CYS 21 3HB CYS 21 3.238 3.907 0.231 128 H TYR 22 H TYR 22 4.344 0.497 1.514 129 HA TYR 22 HA TYR 22 7.059 1.332 1.932 130 HB2 TYR 22 2HB TYR 22 5.697 -1.253 1.293 131 HB3 TYR 22 3HB TYR 22 7.439 -1.112 1.074 132 HD1 TYR 22 HD1 TYR 22 8.915 -0.808 2.976 133 HD2 TYR 22 HD2 TYR 22 4.719 -1.242 3.515 134 HE1 TYR 22 HE1 TYR 22 9.276 -1.240 5.368 135 HE2 TYR 22 HE2 TYR 22 5.065 -1.677 5.911 136 HH TYR 22 HH TYR 22 6.853 -2.478 7.397 137 HA PRO 23 HA PRO 23 7.946 2.397 -2.309 138 HB2 PRO 23 2HB PRO 23 10.672 2.229 -2.237 139 HB3 PRO 23 3HB PRO 23 9.773 3.558 -1.483 140 HG2 PRO 23 2HG PRO 23 10.966 1.136 -0.220 141 HG3 PRO 23 3HG PRO 23 10.943 2.816 0.355 142 HD2 PRO 23 2HD PRO 23 9.236 0.912 1.293 143 HD3 PRO 23 3HD PRO 23 8.824 2.632 1.214 144 H THR 24 H THR 24 6.875 0.118 -2.541 145 HA THR 24 HA THR 24 8.748 -1.932 -3.455 146 HB THR 24 HB THR 24 6.851 -3.446 -3.517 147 HG1 THR 24 HG1 THR 24 5.406 -1.384 -3.980 148 HG21 THR 24 3HG2 THR 24 6.210 -3.452 -1.170 149 HG22 THR 24 1HG2 THR 24 6.727 -1.772 -1.003 150 HG23 THR 24 2HG2 THR 24 7.917 -3.036 -1.325 151 H PHE 25 H PHE 25 8.554 -2.917 -5.526 152 HA PHE 25 HA PHE 25 7.453 -1.093 -7.540 153 HB2 PHE 25 2HB PHE 25 9.927 -2.654 -7.382 154 HB3 PHE 25 3HB PHE 25 9.110 -2.779 -8.931 155 HD1 PHE 25 HD2 PHE 25 10.475 -0.332 -6.489 156 HD2 PHE 25 HD1 PHE 25 9.265 -1.067 -10.506 157 HE1 PHE 25 HE2 PHE 25 11.421 1.835 -7.170 158 HE2 PHE 25 HE1 PHE 25 10.204 1.097 -11.190 159 HZ PHE 25 HZ PHE 25 11.285 2.553 -9.522 160 HA PRO 26 HA PRO 26 7.087 -1.106 -9.752 161 HB2 PRO 26 2HB PRO 26 4.414 -1.076 -10.849 162 HB3 PRO 26 3HB PRO 26 5.946 -1.356 -11.693 163 HG2 PRO 26 2HG PRO 26 4.032 -3.264 -11.347 164 HG3 PRO 26 3HG PRO 26 5.757 -3.610 -11.571 165 HD2 PRO 26 2HD PRO 26 4.144 -3.594 -9.057 166 HD3 PRO 26 3HD PRO 26 5.456 -4.684 -9.553 167 H GLU 27 H GLU 27 4.018 -1.717 -8.062 168 HA GLU 27 HA GLU 27 3.922 1.126 -7.329 169 HB2 GLU 27 2HB GLU 27 1.495 0.756 -6.834 170 HB3 GLU 27 3HB GLU 27 1.931 0.593 -8.525 171 HG2 GLU 27 2HG GLU 27 1.754 -1.836 -6.792 172 HG3 GLU 27 3HG GLU 27 0.288 -1.095 -7.431 173 HA PRO 28 HA PRO 28 4.823 0.125 -3.081 174 HB2 PRO 28 2HB PRO 28 3.356 2.060 -1.780 175 HB3 PRO 28 3HB PRO 28 4.930 2.354 -2.554 176 HG2 PRO 28 2HG PRO 28 2.193 2.916 -3.578 177 HG3 PRO 28 3HG PRO 28 3.664 3.899 -3.695 178 HD2 PRO 28 2HD PRO 28 2.775 2.445 -5.769 179 HD3 PRO 28 3HD PRO 28 4.507 2.671 -5.459 180 H ILE 29 H ILE 29 3.955 -0.737 -1.158 181 HA ILE 29 HA ILE 29 1.123 -1.562 -1.305 182 HB ILE 29 HB ILE 29 3.288 -3.249 -0.039 183 HG12 ILE 29 2HG1 ILE 29 3.926 -3.118 -2.370 184 HG13 ILE 29 3HG1 ILE 29 3.245 -4.705 -2.060 185 HG21 ILE 29 1HG2 ILE 29 1.664 -5.083 -0.276 186 HG22 ILE 29 2HG2 ILE 29 0.495 -3.943 -0.943 187 HG23 ILE 29 3HG2 ILE 29 1.052 -3.763 0.721 188 HD11 ILE 29 3HD1 ILE 29 2.578 -3.748 -4.239 189 HD12 ILE 29 1HD1 ILE 29 1.763 -2.433 -3.388 190 HD13 ILE 29 2HD1 ILE 29 1.200 -4.095 -3.194 191 H CYS 30 H CYS 30 0.057 -1.871 0.722 192 HA CYS 30 HA CYS 30 0.986 -0.034 2.775 193 HB2 CYS 30 2HB CYS 30 -1.611 -1.303 2.040 194 HB3 CYS 30 3HB CYS 30 -1.384 -0.836 3.712 195 H GLY 31 H GLY 31 2.108 -0.727 4.478 196 HA2 GLY 31 2HA GLY 31 1.420 -3.211 5.817 197 HA3 GLY 31 3HA GLY 31 3.022 -3.163 5.110 198 H VAL 32 H VAL 32 2.030 -3.323 7.935 199 HA VAL 32 HA VAL 32 3.037 -0.851 9.106 200 HB VAL 32 HB VAL 32 2.539 -2.128 11.325 201 HG11 VAL 32 1HG1 VAL 32 1.239 -0.223 10.237 202 HG12 VAL 32 2HG1 VAL 32 0.384 -1.230 11.402 203 HG13 VAL 32 3HG1 VAL 32 0.124 -1.470 9.677 204 HG21 VAL 32 3HG2 VAL 32 2.231 -4.353 10.271 205 HG22 VAL 32 1HG2 VAL 32 0.791 -3.735 9.460 206 HG23 VAL 32 2HG2 VAL 32 0.836 -3.837 11.221 Start of MODEL 15 1 H1 PCA 1 HN PCA 1 -17.396 0.671 2.093 2 HA PCA 1 HA PCA 1 -15.505 2.151 2.990 3 HB2 PCA 1 1HB PCA 1 -13.884 -0.095 3.856 4 HB3 PCA 1 2HB PCA 1 -14.350 1.334 4.550 5 HG2 PCA 1 1HG PCA 1 -15.591 -1.213 5.177 6 HG3 PCA 1 2HG PCA 1 -15.891 0.333 5.686 7 H TRP 2 H TRP 2 -13.634 2.580 1.801 8 HA TRP 2 HA TRP 2 -12.812 0.678 -0.256 9 HB2 TRP 2 2HB TRP 2 -13.556 3.557 -0.842 10 HB3 TRP 2 3HB TRP 2 -12.795 2.455 -1.982 11 HD1 TRP 2 HD1 TRP 2 -16.139 3.121 -0.240 12 HE1 TRP 2 HE1 TRP 2 -17.999 1.887 -1.511 13 HE3 TRP 2 HE3 TRP 2 -13.259 0.460 -3.536 14 HZ2 TRP 2 HZ2 TRP 2 -18.226 0.035 -3.628 15 HZ3 TRP 2 HZ3 TRP 2 -14.381 -1.017 -5.149 16 HH2 TRP 2 HH2 TRP 2 -16.814 -1.225 -5.193 17 H CYS 3 H CYS 3 -10.892 0.339 0.657 18 HA CYS 3 HA CYS 3 -8.857 2.365 0.366 19 HB2 CYS 3 2HB CYS 3 -8.017 2.207 2.685 20 HB3 CYS 3 3HB CYS 3 -9.644 2.876 2.635 21 H ALA 4 H ALA 4 -6.671 1.500 0.727 22 HA ALA 4 HA ALA 4 -6.465 -1.241 -0.206 23 HB1 ALA 4 3HB ALA 4 -4.330 0.849 0.249 24 HB2 ALA 4 1HB ALA 4 -5.134 0.510 -1.282 25 HB3 ALA 4 2HB ALA 4 -4.093 -0.710 -0.545 26 H GLU 5 H GLU 5 -6.166 -2.919 1.111 27 HA GLU 5 HA GLU 5 -5.510 -2.451 3.907 28 HB2 GLU 5 2HB GLU 5 -6.253 -4.753 4.287 29 HB3 GLU 5 3HB GLU 5 -7.456 -3.844 3.390 30 HG2 GLU 5 2HG GLU 5 -6.553 -4.925 1.304 31 HG3 GLU 5 3HG GLU 5 -5.598 -5.969 2.352 32 H GLU 6 H GLU 6 -4.443 -5.129 4.377 33 HA GLU 6 HA GLU 6 -1.664 -4.552 3.843 34 HB2 GLU 6 2HB GLU 6 -1.237 -6.596 5.252 35 HB3 GLU 6 3HB GLU 6 -2.113 -5.306 6.055 36 HG2 GLU 6 2HG GLU 6 -4.210 -6.530 5.734 37 HG3 GLU 6 3HG GLU 6 -3.329 -7.824 4.925 38 H GLY 7 H GLY 7 -0.724 -5.106 2.039 39 HA2 GLY 7 2HA GLY 7 0.206 -6.827 0.638 40 HA3 GLY 7 3HA GLY 7 -1.260 -7.764 0.882 41 H GLU 8 H GLU 8 -2.033 -4.549 0.398 42 HA GLU 8 HA GLU 8 -2.552 -4.994 -2.468 43 HB2 GLU 8 2HB GLU 8 -4.168 -3.582 -0.353 44 HB3 GLU 8 3HB GLU 8 -4.411 -3.247 -2.061 45 HG2 GLU 8 2HG GLU 8 -4.556 -6.039 -0.970 46 HG3 GLU 8 3HG GLU 8 -5.944 -4.954 -0.935 47 H SER 9 H SER 9 -2.601 -3.030 -3.806 48 HA SER 9 HA SER 9 -0.316 -1.369 -3.250 49 HB2 SER 9 2HB SER 9 -0.744 -0.449 -5.505 50 HB3 SER 9 3HB SER 9 -0.680 -2.207 -5.501 51 HG SER 9 HG SER 9 -2.461 -1.702 -6.670 52 H CYS 10 H CYS 10 -0.248 0.718 -2.670 53 HA CYS 10 HA CYS 10 -2.818 2.026 -2.075 54 HB2 CYS 10 2HB CYS 10 -1.642 3.292 -0.352 55 HB3 CYS 10 3HB CYS 10 -1.397 1.568 -0.113 56 H GLU 11 H GLU 11 -1.674 2.071 -4.692 57 HA GLU 11 HA GLU 11 -0.506 4.703 -5.057 58 HB2 GLU 11 2HB GLU 11 -0.355 4.102 -7.435 59 HB3 GLU 11 3HB GLU 11 0.368 2.879 -6.404 60 HG2 GLU 11 2HG GLU 11 -1.245 1.312 -6.900 61 HG3 GLU 11 3HG GLU 11 -2.456 2.527 -7.304 62 H VAL 12 H VAL 12 -3.626 3.394 -4.930 63 HA VAL 12 HA VAL 12 -4.743 5.746 -6.300 64 HB VAL 12 HB VAL 12 -5.234 3.687 -7.552 65 HG11 VAL 12 1HG1 VAL 12 -5.391 1.830 -6.268 66 HG12 VAL 12 2HG1 VAL 12 -7.110 2.215 -6.344 67 HG13 VAL 12 3HG1 VAL 12 -6.163 2.681 -4.931 68 HG21 VAL 12 3HG2 VAL 12 -6.835 5.453 -7.745 69 HG22 VAL 12 1HG2 VAL 12 -7.647 4.946 -6.263 70 HG23 VAL 12 2HG2 VAL 12 -7.700 3.917 -7.693 71 H TYR 13 H TYR 13 -5.102 3.463 -3.621 72 HA TYR 13 HA TYR 13 -6.582 5.515 -2.132 73 HB2 TYR 13 2HB TYR 13 -7.139 2.609 -2.492 74 HB3 TYR 13 3HB TYR 13 -7.526 3.353 -0.958 75 HD1 TYR 13 HD1 TYR 13 -8.247 3.446 -4.585 76 HD2 TYR 13 HD2 TYR 13 -9.437 4.741 -0.710 77 HE1 TYR 13 HE1 TYR 13 -10.377 4.248 -5.513 78 HE2 TYR 13 HE2 TYR 13 -11.569 5.542 -1.627 79 HH TYR 13 HH TYR 13 -12.489 6.267 -3.790 80 HA PRO 14 HA PRO 14 -3.528 5.016 1.085 81 HB2 PRO 14 2HB PRO 14 -4.997 5.641 3.294 82 HB3 PRO 14 3HB PRO 14 -4.523 6.857 2.092 83 HG2 PRO 14 2HG PRO 14 -7.135 5.449 2.415 84 HG3 PRO 14 3HG PRO 14 -6.811 7.163 2.074 85 HD2 PRO 14 2HD PRO 14 -7.508 5.398 0.144 86 HD3 PRO 14 3HD PRO 14 -6.450 6.784 -0.160 87 H CYS 15 H CYS 15 -3.590 4.068 3.592 88 HA CYS 15 HA CYS 15 -4.146 1.249 3.251 89 HB2 CYS 15 2HB CYS 15 -2.974 2.668 5.648 90 HB3 CYS 15 3HB CYS 15 -2.962 0.943 5.348 91 H CYS 16 H CYS 16 -5.029 0.134 5.427 92 HA CYS 16 HA CYS 16 -7.548 1.527 6.044 93 HB2 CYS 16 2HB CYS 16 -7.100 -1.451 5.864 94 HB3 CYS 16 3HB CYS 16 -8.637 -0.647 6.168 95 H ASP 17 H ASP 17 -5.389 -0.989 7.402 96 HA ASP 17 HA ASP 17 -6.417 -0.508 10.074 97 HB2 ASP 17 2HB ASP 17 -4.400 -2.455 8.958 98 HB3 ASP 17 3HB ASP 17 -4.736 -2.325 10.681 99 H GLY 18 H GLY 18 -4.531 1.385 8.428 100 HA2 GLY 18 2HA GLY 18 -3.206 3.137 9.247 101 HA3 GLY 18 3HA GLY 18 -2.983 2.243 10.745 102 H LEU 19 H LEU 19 -2.444 0.968 7.524 103 HA LEU 19 HA LEU 19 0.230 0.140 8.171 104 HB2 LEU 19 2HB LEU 19 -1.231 -0.029 5.546 105 HB3 LEU 19 3HB LEU 19 0.192 -0.935 5.993 106 HG LEU 19 HG LEU 19 -2.174 -1.303 7.740 107 HD11 LEU 19 1HD1 LEU 19 -3.275 -2.837 6.235 108 HD12 LEU 19 2HD1 LEU 19 -2.083 -2.511 4.977 109 HD13 LEU 19 3HD1 LEU 19 -3.194 -1.239 5.492 110 HD21 LEU 19 3HD2 LEU 19 0.210 -2.487 7.619 111 HD22 LEU 19 1HD2 LEU 19 -0.669 -3.528 6.502 112 HD23 LEU 19 2HD2 LEU 19 -1.244 -3.328 8.157 113 H ILE 20 H ILE 20 2.005 0.470 6.551 114 HA ILE 20 HA ILE 20 2.114 3.297 5.730 115 HB ILE 20 HB ILE 20 4.386 1.430 6.478 116 HG12 ILE 20 2HG1 ILE 20 3.994 3.955 7.959 117 HG13 ILE 20 3HG1 ILE 20 2.712 2.768 8.176 118 HG21 ILE 20 1HG2 ILE 20 5.357 2.825 4.879 119 HG22 ILE 20 2HG2 ILE 20 5.715 3.653 6.397 120 HG23 ILE 20 3HG2 ILE 20 4.397 4.223 5.367 121 HD11 ILE 20 3HD1 ILE 20 5.645 2.311 8.679 122 HD12 ILE 20 1HD1 ILE 20 4.362 1.120 8.899 123 HD13 ILE 20 2HD1 ILE 20 4.403 2.568 9.904 124 H CYS 21 H CYS 21 2.850 3.839 3.709 125 HA CYS 21 HA CYS 21 2.647 1.813 1.655 126 HB2 CYS 21 2HB CYS 21 2.955 4.802 1.677 127 HB3 CYS 21 3HB CYS 21 3.176 3.894 0.182 128 H TYR 22 H TYR 22 4.340 0.507 1.505 129 HA TYR 22 HA TYR 22 7.042 1.388 1.913 130 HB2 TYR 22 2HB TYR 22 5.719 -1.223 1.292 131 HB3 TYR 22 3HB TYR 22 7.460 -1.058 1.082 132 HD1 TYR 22 HD2 TYR 22 8.917 -0.705 2.993 133 HD2 TYR 22 HD1 TYR 22 4.727 -1.220 3.502 134 HE1 TYR 22 HE2 TYR 22 9.270 -1.117 5.391 135 HE2 TYR 22 HE1 TYR 22 5.065 -1.635 5.904 136 HH TYR 22 HH TYR 22 7.991 -0.982 7.489 137 HA PRO 23 HA PRO 23 7.922 2.419 -2.336 138 HB2 PRO 23 2HB PRO 23 10.650 2.289 -2.259 139 HB3 PRO 23 3HB PRO 23 9.733 3.612 -1.518 140 HG2 PRO 23 2HG PRO 23 10.955 1.217 -0.234 141 HG3 PRO 23 3HG PRO 23 10.911 2.901 0.328 142 HD2 PRO 23 2HD PRO 23 9.227 0.983 1.279 143 HD3 PRO 23 3HD PRO 23 8.794 2.696 1.187 144 H THR 24 H THR 24 6.880 0.127 -2.546 145 HA THR 24 HA THR 24 8.781 -1.912 -3.432 146 HB THR 24 HB THR 24 6.896 -3.447 -3.487 147 HG1 THR 24 HG1 THR 24 5.421 -1.450 -3.998 148 HG21 THR 24 3HG2 THR 24 7.965 -3.011 -1.302 149 HG22 THR 24 1HG2 THR 24 6.262 -3.446 -1.138 150 HG23 THR 24 2HG2 THR 24 6.762 -1.760 -0.982 151 H PHE 25 H PHE 25 8.647 -2.892 -5.492 152 HA PHE 25 HA PHE 25 7.531 -1.106 -7.529 153 HB2 PHE 25 2HB PHE 25 10.009 -2.665 -7.339 154 HB3 PHE 25 3HB PHE 25 9.205 -2.787 -8.898 155 HD1 PHE 25 HD1 PHE 25 10.543 -0.344 -6.438 156 HD2 PHE 25 HD2 PHE 25 9.381 -1.076 -10.469 157 HE1 PHE 25 HE1 PHE 25 11.498 1.824 -7.106 158 HE2 PHE 25 HE2 PHE 25 10.328 1.089 -11.141 159 HZ PHE 25 HZ PHE 25 11.390 2.544 -9.459 160 HA PRO 26 HA PRO 26 7.192 -1.131 -9.729 161 HB2 PRO 26 2HB PRO 26 4.565 -1.125 -10.909 162 HB3 PRO 26 3HB PRO 26 6.119 -1.436 -11.698 163 HG2 PRO 26 2HG PRO 26 4.172 -3.321 -11.363 164 HG3 PRO 26 3HG PRO 26 5.896 -3.685 -11.547 165 HD2 PRO 26 2HD PRO 26 4.239 -3.608 -9.065 166 HD3 PRO 26 3HD PRO 26 5.550 -4.719 -9.517 167 H GLU 27 H GLU 27 4.190 -1.802 -8.006 168 HA GLU 27 HA GLU 27 3.952 1.056 -7.355 169 HB2 GLU 27 2HB GLU 27 1.518 0.531 -6.873 170 HB3 GLU 27 3HB GLU 27 2.000 0.471 -8.559 171 HG2 GLU 27 2HG GLU 27 2.268 -2.076 -8.139 172 HG3 GLU 27 3HG GLU 27 1.262 -1.775 -6.724 173 HA PRO 28 HA PRO 28 4.834 0.109 -3.086 174 HB2 PRO 28 2HB PRO 28 3.330 2.039 -1.821 175 HB3 PRO 28 3HB PRO 28 4.907 2.345 -2.585 176 HG2 PRO 28 2HG PRO 28 2.172 2.857 -3.641 177 HG3 PRO 28 3HG PRO 28 3.630 3.860 -3.757 178 HD2 PRO 28 2HD PRO 28 2.776 2.366 -5.820 179 HD3 PRO 28 3HD PRO 28 4.503 2.625 -5.500 180 H ILE 29 H ILE 29 3.948 -0.717 -1.145 181 HA ILE 29 HA ILE 29 1.127 -1.574 -1.306 182 HB ILE 29 HB ILE 29 3.307 -3.245 -0.041 183 HG12 ILE 29 2HG1 ILE 29 3.917 -3.107 -2.384 184 HG13 ILE 29 3HG1 ILE 29 3.274 -4.705 -2.052 185 HG21 ILE 29 1HG2 ILE 29 1.694 -5.090 -0.252 186 HG22 ILE 29 2HG2 ILE 29 0.513 -3.965 -0.919 187 HG23 ILE 29 3HG2 ILE 29 1.080 -3.767 0.740 188 HD11 ILE 29 3HD1 ILE 29 2.556 -3.793 -4.229 189 HD12 ILE 29 1HD1 ILE 29 1.738 -2.474 -3.388 190 HD13 ILE 29 2HD1 ILE 29 1.195 -4.137 -3.159 191 H CYS 30 H CYS 30 0.059 -1.871 0.718 192 HA CYS 30 HA CYS 30 0.984 -0.030 2.766 193 HB2 CYS 30 2HB CYS 30 -1.607 -1.314 2.034 194 HB3 CYS 30 3HB CYS 30 -1.384 -0.846 3.708 195 H GLY 31 H GLY 31 2.117 -0.714 4.467 196 HA2 GLY 31 2HA GLY 31 1.446 -3.203 5.808 197 HA3 GLY 31 3HA GLY 31 3.049 -3.138 5.106 198 H VAL 32 H VAL 32 2.052 -3.309 7.928 199 HA VAL 32 HA VAL 32 3.023 -0.827 9.105 200 HB VAL 32 HB VAL 32 2.547 -2.117 11.321 201 HG11 VAL 32 1HG1 VAL 32 0.126 -1.492 9.667 202 HG12 VAL 32 2HG1 VAL 32 1.215 -0.232 10.245 203 HG13 VAL 32 3HG1 VAL 32 0.369 -1.263 11.397 204 HG21 VAL 32 3HG2 VAL 32 0.864 -3.852 11.208 205 HG22 VAL 32 1HG2 VAL 32 2.278 -4.346 10.274 206 HG23 VAL 32 2HG2 VAL 32 0.836 -3.754 9.447 Start of MODEL 16 1 H1 PCA 1 HN PCA 1 -17.421 0.675 1.992 2 HA PCA 1 HA PCA 1 -15.545 2.180 2.882 3 HB2 PCA 1 1HB PCA 1 -13.927 -0.043 3.811 4 HB3 PCA 1 2HB PCA 1 -14.405 1.398 4.471 5 HG2 PCA 1 1HG PCA 1 -15.647 -1.140 5.136 6 HG3 PCA 1 2HG PCA 1 -15.957 0.416 5.609 7 H TRP 2 H TRP 2 -13.659 2.588 1.708 8 HA TRP 2 HA TRP 2 -12.812 0.650 -0.304 9 HB2 TRP 2 2HB TRP 2 -13.549 3.518 -0.949 10 HB3 TRP 2 3HB TRP 2 -12.774 2.396 -2.060 11 HD1 TRP 2 HD1 TRP 2 -16.139 3.094 -0.373 12 HE1 TRP 2 HE1 TRP 2 -17.983 1.834 -1.642 13 HE3 TRP 2 HE3 TRP 2 -13.217 0.371 -3.581 14 HZ2 TRP 2 HZ2 TRP 2 -18.183 -0.057 -3.725 15 HZ3 TRP 2 HZ3 TRP 2 -14.322 -1.139 -5.179 16 HH2 TRP 2 HH2 TRP 2 -16.752 -1.347 -5.247 17 H CYS 3 H CYS 3 -10.902 0.328 0.636 18 HA CYS 3 HA CYS 3 -8.868 2.356 0.345 19 HB2 CYS 3 2HB CYS 3 -8.051 2.223 2.665 20 HB3 CYS 3 3HB CYS 3 -9.688 2.863 2.608 21 H ALA 4 H ALA 4 -6.686 1.507 0.685 22 HA ALA 4 HA ALA 4 -6.466 -1.241 -0.220 23 HB1 ALA 4 3HB ALA 4 -4.105 -0.708 -0.580 24 HB2 ALA 4 1HB ALA 4 -4.326 0.847 0.228 25 HB3 ALA 4 2HB ALA 4 -5.144 0.523 -1.301 26 H GLU 5 H GLU 5 -6.181 -2.905 1.108 27 HA GLU 5 HA GLU 5 -5.517 -2.429 3.899 28 HB2 GLU 5 2HB GLU 5 -6.257 -4.732 4.283 29 HB3 GLU 5 3HB GLU 5 -7.463 -3.823 3.391 30 HG2 GLU 5 2HG GLU 5 -6.577 -4.902 1.300 31 HG3 GLU 5 3HG GLU 5 -5.606 -5.941 2.336 32 H GLU 6 H GLU 6 -4.451 -5.119 4.360 33 HA GLU 6 HA GLU 6 -1.673 -4.533 3.833 34 HB2 GLU 6 2HB GLU 6 -1.228 -6.565 5.237 35 HB3 GLU 6 3HB GLU 6 -2.145 -5.308 6.044 36 HG2 GLU 6 2HG GLU 6 -3.556 -7.613 4.757 37 HG3 GLU 6 3HG GLU 6 -2.822 -7.788 6.349 38 H GLY 7 H GLY 7 -0.726 -5.075 2.032 39 HA2 GLY 7 2HA GLY 7 0.211 -6.781 0.620 40 HA3 GLY 7 3HA GLY 7 -1.251 -7.725 0.854 41 H GLU 8 H GLU 8 -2.044 -4.513 0.382 42 HA GLU 8 HA GLU 8 -2.545 -4.950 -2.489 43 HB2 GLU 8 2HB GLU 8 -4.176 -3.530 -0.387 44 HB3 GLU 8 3HB GLU 8 -4.422 -3.233 -2.100 45 HG2 GLU 8 2HG GLU 8 -4.541 -6.004 -0.960 46 HG3 GLU 8 3HG GLU 8 -5.938 -4.931 -0.936 47 H SER 9 H SER 9 -2.589 -2.988 -3.825 48 HA SER 9 HA SER 9 -0.312 -1.320 -3.251 49 HB2 SER 9 2HB SER 9 -0.776 -0.369 -5.508 50 HB3 SER 9 3HB SER 9 -0.607 -2.122 -5.504 51 HG SER 9 HG SER 9 -3.078 -1.926 -5.199 52 H CYS 10 H CYS 10 -0.268 0.702 -2.540 53 HA CYS 10 HA CYS 10 -2.825 2.032 -1.992 54 HB2 CYS 10 2HB CYS 10 -1.618 3.338 -0.321 55 HB3 CYS 10 3HB CYS 10 -1.360 1.619 -0.056 56 H GLU 11 H GLU 11 -1.485 1.998 -4.611 57 HA GLU 11 HA GLU 11 -0.461 4.663 -5.046 58 HB2 GLU 11 2HB GLU 11 -0.191 3.977 -7.376 59 HB3 GLU 11 3HB GLU 11 0.476 2.772 -6.287 60 HG2 GLU 11 2HG GLU 11 -0.618 1.331 -7.634 61 HG3 GLU 11 3HG GLU 11 -2.010 1.769 -6.641 62 H VAL 12 H VAL 12 -3.523 3.315 -4.837 63 HA VAL 12 HA VAL 12 -4.703 5.536 -6.361 64 HB VAL 12 HB VAL 12 -5.070 3.386 -7.513 65 HG11 VAL 12 1HG1 VAL 12 -5.226 1.600 -6.139 66 HG12 VAL 12 2HG1 VAL 12 -6.953 1.934 -6.291 67 HG13 VAL 12 3HG1 VAL 12 -6.065 2.501 -4.877 68 HG21 VAL 12 3HG2 VAL 12 -7.549 4.668 -6.393 69 HG22 VAL 12 1HG2 VAL 12 -7.539 3.530 -7.742 70 HG23 VAL 12 2HG2 VAL 12 -6.702 5.074 -7.886 71 H TYR 13 H TYR 13 -5.010 3.372 -3.576 72 HA TYR 13 HA TYR 13 -6.555 5.445 -2.190 73 HB2 TYR 13 2HB TYR 13 -7.104 2.527 -2.466 74 HB3 TYR 13 3HB TYR 13 -7.525 3.326 -0.969 75 HD1 TYR 13 HD1 TYR 13 -8.156 3.299 -4.614 76 HD2 TYR 13 HD2 TYR 13 -9.445 4.706 -0.810 77 HE1 TYR 13 HE1 TYR 13 -10.263 4.061 -5.620 78 HE2 TYR 13 HE2 TYR 13 -11.558 5.470 -1.805 79 HH TYR 13 HH TYR 13 -12.426 6.124 -4.013 80 HA PRO 14 HA PRO 14 -3.562 5.033 1.100 81 HB2 PRO 14 2HB PRO 14 -5.081 5.687 3.270 82 HB3 PRO 14 3HB PRO 14 -4.574 6.885 2.064 83 HG2 PRO 14 2HG PRO 14 -7.198 5.489 2.343 84 HG3 PRO 14 3HG PRO 14 -6.861 7.194 1.985 85 HD2 PRO 14 2HD PRO 14 -7.518 5.409 0.063 86 HD3 PRO 14 3HD PRO 14 -6.439 6.782 -0.235 87 H CYS 15 H CYS 15 -3.541 4.077 3.554 88 HA CYS 15 HA CYS 15 -4.141 1.268 3.265 89 HB2 CYS 15 2HB CYS 15 -2.970 2.699 5.656 90 HB3 CYS 15 3HB CYS 15 -2.953 0.975 5.357 91 H CYS 16 H CYS 16 -5.026 0.171 5.451 92 HA CYS 16 HA CYS 16 -7.537 1.580 6.070 93 HB2 CYS 16 2HB CYS 16 -7.122 -1.402 5.899 94 HB3 CYS 16 3HB CYS 16 -8.652 -0.574 6.168 95 H ASP 17 H ASP 17 -5.422 -0.985 7.417 96 HA ASP 17 HA ASP 17 -6.441 -0.494 10.090 97 HB2 ASP 17 2HB ASP 17 -4.475 -2.486 8.964 98 HB3 ASP 17 3HB ASP 17 -4.810 -2.358 10.688 99 H GLY 18 H GLY 18 -4.515 1.375 8.473 100 HA2 GLY 18 2HA GLY 18 -3.150 3.085 9.325 101 HA3 GLY 18 3HA GLY 18 -2.941 2.154 10.802 102 H LEU 19 H LEU 19 -2.434 0.998 7.525 103 HA LEU 19 HA LEU 19 0.230 0.091 8.151 104 HB2 LEU 19 2HB LEU 19 -1.262 -0.019 5.539 105 HB3 LEU 19 3HB LEU 19 0.158 -0.947 5.952 106 HG LEU 19 HG LEU 19 -2.196 -1.323 7.716 107 HD11 LEU 19 1HD1 LEU 19 -3.327 -2.814 6.198 108 HD12 LEU 19 2HD1 LEU 19 -2.135 -2.500 4.940 109 HD13 LEU 19 3HD1 LEU 19 -3.221 -1.213 5.467 110 HD21 LEU 19 3HD2 LEU 19 -0.696 -3.525 6.424 111 HD22 LEU 19 1HD2 LEU 19 -1.291 -3.376 8.076 112 HD23 LEU 19 2HD2 LEU 19 0.169 -2.519 7.582 113 H ILE 20 H ILE 20 1.966 0.418 6.436 114 HA ILE 20 HA ILE 20 2.060 3.265 5.672 115 HB ILE 20 HB ILE 20 4.336 1.436 6.489 116 HG12 ILE 20 2HG1 ILE 20 4.459 3.577 8.159 117 HG13 ILE 20 3HG1 ILE 20 2.721 3.483 7.889 118 HG21 ILE 20 1HG2 ILE 20 5.674 3.631 6.411 119 HG22 ILE 20 2HG2 ILE 20 4.373 4.230 5.374 120 HG23 ILE 20 3HG2 ILE 20 5.319 2.825 4.880 121 HD11 ILE 20 3HD1 ILE 20 4.412 1.176 8.815 122 HD12 ILE 20 1HD1 ILE 20 2.653 1.246 8.715 123 HD13 ILE 20 2HD1 ILE 20 3.510 2.250 9.885 124 H CYS 21 H CYS 21 2.824 3.826 3.677 125 HA CYS 21 HA CYS 21 2.660 1.829 1.600 126 HB2 CYS 21 2HB CYS 21 3.020 4.815 1.654 127 HB3 CYS 21 3HB CYS 21 3.220 3.909 0.154 128 H TYR 22 H TYR 22 4.347 0.507 1.491 129 HA TYR 22 HA TYR 22 7.050 1.369 1.926 130 HB2 TYR 22 2HB TYR 22 5.715 -1.233 1.301 131 HB3 TYR 22 3HB TYR 22 7.457 -1.082 1.096 132 HD1 TYR 22 HD1 TYR 22 8.913 -0.744 3.008 133 HD2 TYR 22 HD2 TYR 22 4.716 -1.207 3.510 134 HE1 TYR 22 HE1 TYR 22 9.254 -1.148 5.409 135 HE2 TYR 22 HE2 TYR 22 5.043 -1.616 5.914 136 HH TYR 22 HH TYR 22 7.974 -0.991 7.504 137 HA PRO 23 HA PRO 23 7.975 2.405 -2.312 138 HB2 PRO 23 2HB PRO 23 10.702 2.225 -2.218 139 HB3 PRO 23 3HB PRO 23 9.801 3.566 -1.485 140 HG2 PRO 23 2HG PRO 23 10.972 1.152 -0.189 141 HG3 PRO 23 3HG PRO 23 10.953 2.836 0.369 142 HD2 PRO 23 2HD PRO 23 9.230 0.956 1.317 143 HD3 PRO 23 3HD PRO 23 8.822 2.672 1.205 144 H THR 24 H THR 24 6.899 0.125 -2.535 145 HA THR 24 HA THR 24 8.776 -1.926 -3.446 146 HB THR 24 HB THR 24 6.875 -3.442 -3.506 147 HG1 THR 24 HG1 THR 24 5.052 -2.453 -4.008 148 HG21 THR 24 3HG2 THR 24 6.798 -1.762 -0.991 149 HG22 THR 24 1HG2 THR 24 7.944 -3.065 -1.322 150 HG23 THR 24 2HG2 THR 24 6.225 -3.425 -1.149 151 H PHE 25 H PHE 25 8.584 -2.912 -5.514 152 HA PHE 25 HA PHE 25 7.478 -1.093 -7.531 153 HB2 PHE 25 2HB PHE 25 9.953 -2.654 -7.371 154 HB3 PHE 25 3HB PHE 25 9.135 -2.779 -8.921 155 HD1 PHE 25 HD2 PHE 25 10.502 -0.333 -6.478 156 HD2 PHE 25 HD1 PHE 25 9.289 -1.067 -10.495 157 HE1 PHE 25 HE2 PHE 25 11.449 1.834 -7.160 158 HE2 PHE 25 HE1 PHE 25 10.228 1.097 -11.179 159 HZ PHE 25 HZ PHE 25 11.312 2.552 -9.513 160 HA PRO 26 HA PRO 26 7.111 -1.110 -9.741 161 HB2 PRO 26 2HB PRO 26 4.442 -1.083 -10.843 162 HB3 PRO 26 3HB PRO 26 5.975 -1.365 -11.683 163 HG2 PRO 26 2HG PRO 26 4.061 -3.273 -11.336 164 HG3 PRO 26 3HG PRO 26 5.786 -3.618 -11.556 165 HD2 PRO 26 2HD PRO 26 4.170 -3.596 -9.046 166 HD3 PRO 26 3HD PRO 26 5.482 -4.688 -9.537 167 H GLU 27 H GLU 27 4.045 -1.722 -8.051 168 HA GLU 27 HA GLU 27 3.941 1.122 -7.327 169 HB2 GLU 27 2HB GLU 27 1.517 0.763 -6.848 170 HB3 GLU 27 3HB GLU 27 1.955 0.556 -8.532 171 HG2 GLU 27 2HG GLU 27 1.759 -1.822 -6.730 172 HG3 GLU 27 3HG GLU 27 0.304 -1.100 -7.411 173 HA PRO 28 HA PRO 28 4.845 0.130 -3.077 174 HB2 PRO 28 2HB PRO 28 3.381 2.070 -1.778 175 HB3 PRO 28 3HB PRO 28 4.955 2.360 -2.555 176 HG2 PRO 28 2HG PRO 28 2.218 2.923 -3.576 177 HG3 PRO 28 3HG PRO 28 3.690 3.905 -3.698 178 HD2 PRO 28 2HD PRO 28 2.794 2.446 -5.768 179 HD3 PRO 28 3HD PRO 28 4.528 2.673 -5.462 180 H ILE 29 H ILE 29 3.971 -0.721 -1.148 181 HA ILE 29 HA ILE 29 1.138 -1.540 -1.297 182 HB ILE 29 HB ILE 29 3.299 -3.239 -0.039 183 HG12 ILE 29 2HG1 ILE 29 3.930 -3.098 -2.375 184 HG13 ILE 29 3HG1 ILE 29 3.258 -4.688 -2.061 185 HG21 ILE 29 1HG2 ILE 29 1.063 -3.747 0.723 186 HG22 ILE 29 2HG2 ILE 29 1.665 -5.067 -0.280 187 HG23 ILE 29 3HG2 ILE 29 0.501 -3.917 -0.940 188 HD11 ILE 29 3HD1 ILE 29 1.756 -2.426 -3.383 189 HD12 ILE 29 1HD1 ILE 29 1.208 -4.092 -3.190 190 HD13 ILE 29 2HD1 ILE 29 2.580 -3.730 -4.239 191 H CYS 30 H CYS 30 0.065 -1.828 0.720 192 HA CYS 30 HA CYS 30 1.005 -0.013 2.785 193 HB2 CYS 30 2HB CYS 30 -1.594 -1.285 2.054 194 HB3 CYS 30 3HB CYS 30 -1.360 -0.814 3.725 195 H GLY 31 H GLY 31 2.137 -0.726 4.486 196 HA2 GLY 31 2HA GLY 31 1.447 -3.234 5.783 197 HA3 GLY 31 3HA GLY 31 3.054 -3.163 5.089 198 H VAL 32 H VAL 32 2.087 -3.417 7.891 199 HA VAL 32 HA VAL 32 3.093 -0.968 9.123 200 HB VAL 32 HB VAL 32 2.520 -2.259 11.315 201 HG11 VAL 32 1HG1 VAL 32 0.135 -1.539 9.652 202 HG12 VAL 32 2HG1 VAL 32 1.279 -0.313 10.197 203 HG13 VAL 32 3HG1 VAL 32 0.404 -1.289 11.375 204 HG21 VAL 32 3HG2 VAL 32 2.177 -4.463 10.234 205 HG22 VAL 32 1HG2 VAL 32 0.772 -3.803 9.396 206 HG23 VAL 32 2HG2 VAL 32 0.773 -3.921 11.155 Start of MODEL 17 1 H1 PCA 1 HN PCA 1 -17.429 0.736 1.952 2 HA PCA 1 HA PCA 1 -15.545 2.232 2.840 3 HB2 PCA 1 1HB PCA 1 -13.943 0.002 3.780 4 HB3 PCA 1 2HB PCA 1 -14.416 1.449 4.435 5 HG2 PCA 1 1HG PCA 1 -15.672 -1.082 5.103 6 HG3 PCA 1 2HG PCA 1 -15.974 0.478 5.572 7 H TRP 2 H TRP 2 -13.655 2.625 1.668 8 HA TRP 2 HA TRP 2 -12.816 0.675 -0.335 9 HB2 TRP 2 2HB TRP 2 -13.536 3.544 -0.993 10 HB3 TRP 2 3HB TRP 2 -12.766 2.414 -2.099 11 HD1 TRP 2 HD1 TRP 2 -16.129 3.133 -0.416 12 HE1 TRP 2 HE1 TRP 2 -17.977 1.880 -1.687 13 HE3 TRP 2 HE3 TRP 2 -13.217 0.391 -3.617 14 HZ2 TRP 2 HZ2 TRP 2 -18.185 -0.012 -3.768 15 HZ3 TRP 2 HZ3 TRP 2 -14.326 -1.114 -5.216 16 HH2 TRP 2 HH2 TRP 2 -16.759 -1.312 -5.288 17 H CYS 3 H CYS 3 -10.912 0.344 0.613 18 HA CYS 3 HA CYS 3 -8.862 2.354 0.311 19 HB2 CYS 3 2HB CYS 3 -8.054 2.247 2.634 20 HB3 CYS 3 3HB CYS 3 -9.690 2.890 2.567 21 H ALA 4 H ALA 4 -6.685 1.488 0.710 22 HA ALA 4 HA ALA 4 -6.474 -1.255 -0.208 23 HB1 ALA 4 3HB ALA 4 -4.312 0.793 0.302 24 HB2 ALA 4 1HB ALA 4 -5.120 0.523 -1.242 25 HB3 ALA 4 2HB ALA 4 -4.113 -0.745 -0.541 26 H GLU 5 H GLU 5 -6.191 -2.939 1.098 27 HA GLU 5 HA GLU 5 -5.607 -2.503 3.910 28 HB2 GLU 5 2HB GLU 5 -6.311 -4.826 4.237 29 HB3 GLU 5 3HB GLU 5 -7.510 -3.927 3.325 30 HG2 GLU 5 2HG GLU 5 -6.558 -4.955 1.247 31 HG3 GLU 5 3HG GLU 5 -5.571 -5.980 2.282 32 H GLU 6 H GLU 6 -4.494 -5.189 4.346 33 HA GLU 6 HA GLU 6 -1.708 -4.524 3.902 34 HB2 GLU 6 2HB GLU 6 -2.393 -7.145 5.124 35 HB3 GLU 6 3HB GLU 6 -1.172 -5.972 5.591 36 HG2 GLU 6 2HG GLU 6 -2.787 -4.644 6.735 37 HG3 GLU 6 3HG GLU 6 -4.115 -5.621 6.113 38 H GLY 7 H GLY 7 -0.686 -5.071 2.142 39 HA2 GLY 7 2HA GLY 7 0.277 -6.740 0.720 40 HA3 GLY 7 3HA GLY 7 -1.173 -7.709 0.929 41 H GLU 8 H GLU 8 -2.028 -4.515 0.459 42 HA GLU 8 HA GLU 8 -2.485 -4.955 -2.416 43 HB2 GLU 8 2HB GLU 8 -4.148 -3.572 -0.322 44 HB3 GLU 8 3HB GLU 8 -4.367 -3.221 -2.029 45 HG2 GLU 8 2HG GLU 8 -4.507 -6.022 -0.963 46 HG3 GLU 8 3HG GLU 8 -5.904 -4.951 -0.960 47 H SER 9 H SER 9 -2.542 -2.997 -3.757 48 HA SER 9 HA SER 9 -0.270 -1.320 -3.194 49 HB2 SER 9 2HB SER 9 -0.718 -0.400 -5.461 50 HB3 SER 9 3HB SER 9 -0.584 -2.157 -5.439 51 HG SER 9 HG SER 9 -3.124 -1.568 -5.035 52 H CYS 10 H CYS 10 -0.223 0.714 -2.516 53 HA CYS 10 HA CYS 10 -2.783 2.050 -1.981 54 HB2 CYS 10 2HB CYS 10 -1.590 3.364 -0.312 55 HB3 CYS 10 3HB CYS 10 -1.314 1.649 -0.038 56 H GLU 11 H GLU 11 -1.498 1.990 -4.600 57 HA GLU 11 HA GLU 11 -0.444 4.645 -5.069 58 HB2 GLU 11 2HB GLU 11 -0.192 3.931 -7.392 59 HB3 GLU 11 3HB GLU 11 0.480 2.737 -6.295 60 HG2 GLU 11 2HG GLU 11 -0.625 1.286 -7.623 61 HG3 GLU 11 3HG GLU 11 -2.007 1.733 -6.622 62 H VAL 12 H VAL 12 -3.517 3.266 -4.894 63 HA VAL 12 HA VAL 12 -4.691 5.492 -6.412 64 HB VAL 12 HB VAL 12 -5.061 3.339 -7.554 65 HG11 VAL 12 1HG1 VAL 12 -5.212 1.560 -6.167 66 HG12 VAL 12 2HG1 VAL 12 -6.938 1.887 -6.329 67 HG13 VAL 12 3HG1 VAL 12 -6.059 2.465 -4.913 68 HG21 VAL 12 3HG2 VAL 12 -6.695 5.027 -7.930 69 HG22 VAL 12 1HG2 VAL 12 -7.541 4.621 -6.437 70 HG23 VAL 12 2HG2 VAL 12 -7.529 3.481 -7.782 71 H TYR 13 H TYR 13 -5.008 3.340 -3.623 72 HA TYR 13 HA TYR 13 -6.549 5.420 -2.244 73 HB2 TYR 13 2HB TYR 13 -7.099 2.502 -2.512 74 HB3 TYR 13 3HB TYR 13 -7.521 3.305 -1.018 75 HD1 TYR 13 HD1 TYR 13 -8.154 3.253 -4.660 76 HD2 TYR 13 HD2 TYR 13 -9.434 4.703 -0.870 77 HE1 TYR 13 HE1 TYR 13 -10.258 4.017 -5.672 78 HE2 TYR 13 HE2 TYR 13 -11.543 5.468 -1.871 79 HH TYR 13 HH TYR 13 -12.558 4.533 -4.969 80 HA PRO 14 HA PRO 14 -3.554 5.019 1.042 81 HB2 PRO 14 2HB PRO 14 -5.065 5.698 3.209 82 HB3 PRO 14 3HB PRO 14 -4.559 6.883 1.990 83 HG2 PRO 14 2HG PRO 14 -7.186 5.497 2.289 84 HG3 PRO 14 3HG PRO 14 -6.845 7.199 1.912 85 HD2 PRO 14 2HD PRO 14 -7.512 5.390 0.012 86 HD3 PRO 14 3HD PRO 14 -6.436 6.760 -0.304 87 H CYS 15 H CYS 15 -3.541 4.087 3.506 88 HA CYS 15 HA CYS 15 -4.141 1.276 3.246 89 HB2 CYS 15 2HB CYS 15 -2.961 2.756 5.606 90 HB3 CYS 15 3HB CYS 15 -2.969 1.024 5.368 91 H CYS 16 H CYS 16 -5.028 0.218 5.462 92 HA CYS 16 HA CYS 16 -7.538 1.642 6.056 93 HB2 CYS 16 2HB CYS 16 -7.156 -1.347 5.915 94 HB3 CYS 16 3HB CYS 16 -8.675 -0.496 6.166 95 H ASP 17 H ASP 17 -5.447 -0.931 7.418 96 HA ASP 17 HA ASP 17 -6.454 -0.414 10.091 97 HB2 ASP 17 2HB ASP 17 -4.494 -2.418 8.977 98 HB3 ASP 17 3HB ASP 17 -4.826 -2.276 10.700 99 H GLY 18 H GLY 18 -4.507 1.417 8.437 100 HA2 GLY 18 2HA GLY 18 -3.142 3.138 9.271 101 HA3 GLY 18 3HA GLY 18 -2.933 2.223 10.758 102 H LEU 19 H LEU 19 -2.442 0.990 7.511 103 HA LEU 19 HA LEU 19 0.210 0.071 8.132 104 HB2 LEU 19 2HB LEU 19 -1.254 0.013 5.505 105 HB3 LEU 19 3HB LEU 19 0.143 -0.946 5.927 106 HG LEU 19 HG LEU 19 -2.231 -1.300 7.666 107 HD11 LEU 19 1HD1 LEU 19 -2.208 -2.551 4.933 108 HD12 LEU 19 2HD1 LEU 19 -3.150 -1.114 5.319 109 HD13 LEU 19 3HD1 LEU 19 -3.474 -2.626 6.156 110 HD21 LEU 19 3HD2 LEU 19 0.114 -2.557 7.498 111 HD22 LEU 19 1HD2 LEU 19 -0.801 -3.538 6.352 112 HD23 LEU 19 2HD2 LEU 19 -1.363 -3.366 8.016 113 H ILE 20 H ILE 20 2.001 0.402 6.555 114 HA ILE 20 HA ILE 20 2.171 3.237 5.772 115 HB ILE 20 HB ILE 20 4.401 1.313 6.503 116 HG12 ILE 20 2HG1 ILE 20 4.052 3.826 8.015 117 HG13 ILE 20 3HG1 ILE 20 2.748 2.660 8.212 118 HG21 ILE 20 1HG2 ILE 20 4.474 4.119 5.431 119 HG22 ILE 20 2HG2 ILE 20 5.409 2.709 4.929 120 HG23 ILE 20 3HG2 ILE 20 5.774 3.510 6.459 121 HD11 ILE 20 3HD1 ILE 20 4.427 2.410 9.945 122 HD12 ILE 20 1HD1 ILE 20 5.669 2.143 8.721 123 HD13 ILE 20 2HD1 ILE 20 4.364 0.974 8.920 124 H CYS 21 H CYS 21 2.907 3.792 3.760 125 HA CYS 21 HA CYS 21 2.671 1.801 1.678 126 HB2 CYS 21 2HB CYS 21 3.047 4.782 1.746 127 HB3 CYS 21 3HB CYS 21 3.251 3.894 0.238 128 H TYR 22 H TYR 22 4.340 0.461 1.512 129 HA TYR 22 HA TYR 22 7.058 1.282 1.933 130 HB2 TYR 22 2HB TYR 22 5.683 -1.291 1.274 131 HB3 TYR 22 3HB TYR 22 7.426 -1.158 1.058 132 HD1 TYR 22 HD1 TYR 22 8.901 -0.876 2.964 133 HD2 TYR 22 HD2 TYR 22 4.701 -1.288 3.490 134 HE1 TYR 22 HE1 TYR 22 9.253 -1.326 5.356 135 HE2 TYR 22 HE2 TYR 22 5.039 -1.741 5.885 136 HH TYR 22 HH TYR 22 7.992 -1.187 7.462 137 HA PRO 23 HA PRO 23 7.955 2.379 -2.295 138 HB2 PRO 23 2HB PRO 23 10.681 2.205 -2.220 139 HB3 PRO 23 3HB PRO 23 9.784 3.530 -1.455 140 HG2 PRO 23 2HG PRO 23 10.968 1.093 -0.214 141 HG3 PRO 23 3HG PRO 23 10.950 2.768 0.378 142 HD2 PRO 23 2HD PRO 23 9.235 0.859 1.294 143 HD3 PRO 23 3HD PRO 23 8.829 2.580 1.232 144 H THR 24 H THR 24 6.878 0.118 -2.558 145 HA THR 24 HA THR 24 8.741 -1.934 -3.489 146 HB THR 24 HB THR 24 6.837 -3.440 -3.566 147 HG1 THR 24 HG1 THR 24 5.153 -2.151 -4.218 148 HG21 THR 24 3HG2 THR 24 6.192 -3.464 -1.219 149 HG22 THR 24 1HG2 THR 24 6.722 -1.789 -1.037 150 HG23 THR 24 2HG2 THR 24 7.903 -3.059 -1.370 151 H PHE 25 H PHE 25 8.560 -2.883 -5.571 152 HA PHE 25 HA PHE 25 7.477 -1.026 -7.565 153 HB2 PHE 25 2HB PHE 25 9.925 -2.637 -7.421 154 HB3 PHE 25 3HB PHE 25 9.110 -2.713 -8.977 155 HD1 PHE 25 HD2 PHE 25 10.511 -0.344 -6.478 156 HD2 PHE 25 HD1 PHE 25 9.307 -0.974 -10.515 157 HE1 PHE 25 HE2 PHE 25 11.503 1.818 -7.112 158 HE2 PHE 25 HE1 PHE 25 10.291 1.186 -11.150 159 HZ PHE 25 HZ PHE 25 11.392 2.586 -9.448 160 HA PRO 26 HA PRO 26 7.123 -0.998 -9.763 161 HB2 PRO 26 2HB PRO 26 4.485 -0.918 -10.920 162 HB3 PRO 26 3HB PRO 26 6.026 -1.236 -11.730 163 HG2 PRO 26 2HG PRO 26 4.050 -3.095 -11.422 164 HG3 PRO 26 3HG PRO 26 5.769 -3.484 -11.625 165 HD2 PRO 26 2HD PRO 26 4.129 -3.434 -9.131 166 HD3 PRO 26 3HD PRO 26 5.415 -4.559 -9.618 167 H GLU 27 H GLU 27 4.097 -1.643 -8.060 168 HA GLU 27 HA GLU 27 3.939 1.199 -7.323 169 HB2 GLU 27 2HB GLU 27 1.490 0.690 -6.822 170 HB3 GLU 27 3HB GLU 27 1.961 0.738 -8.511 171 HG2 GLU 27 2HG GLU 27 2.189 -1.833 -8.272 172 HG3 GLU 27 3HG GLU 27 1.203 -1.617 -6.828 173 HA PRO 28 HA PRO 28 4.821 0.130 -3.087 174 HB2 PRO 28 2HB PRO 28 3.357 2.052 -1.766 175 HB3 PRO 28 3HB PRO 28 4.932 2.351 -2.531 176 HG2 PRO 28 2HG PRO 28 2.201 2.931 -3.558 177 HG3 PRO 28 3HG PRO 28 3.673 3.915 -3.655 178 HD2 PRO 28 2HD PRO 28 2.790 2.490 -5.753 179 HD3 PRO 28 3HD PRO 28 4.523 2.707 -5.431 180 H ILE 29 H ILE 29 3.943 -0.724 -1.160 181 HA ILE 29 HA ILE 29 1.118 -1.569 -1.319 182 HB ILE 29 HB ILE 29 3.304 -3.243 -0.070 183 HG12 ILE 29 2HG1 ILE 29 3.911 -3.123 -2.405 184 HG13 ILE 29 3HG1 ILE 29 3.229 -4.708 -2.088 185 HG21 ILE 29 1HG2 ILE 29 1.696 -5.090 -0.268 186 HG22 ILE 29 2HG2 ILE 29 0.504 -3.966 -0.923 187 HG23 ILE 29 3HG2 ILE 29 1.087 -3.770 0.730 188 HD11 ILE 29 3HD1 ILE 29 1.154 -4.060 -3.175 189 HD12 ILE 29 1HD1 ILE 29 2.525 -3.785 -4.252 190 HD13 ILE 29 2HD1 ILE 29 1.769 -2.425 -3.420 191 H CYS 30 H CYS 30 0.036 -1.854 0.694 192 HA CYS 30 HA CYS 30 0.967 -0.043 2.770 193 HB2 CYS 30 2HB CYS 30 -1.632 -1.306 2.026 194 HB3 CYS 30 3HB CYS 30 -1.404 -0.841 3.699 195 H GLY 31 H GLY 31 2.098 -0.763 4.459 196 HA2 GLY 31 2HA GLY 31 1.402 -3.275 5.752 197 HA3 GLY 31 3HA GLY 31 3.014 -3.195 5.070 198 H VAL 32 H VAL 32 1.928 -3.393 7.877 199 HA VAL 32 HA VAL 32 2.907 -0.948 9.116 200 HB VAL 32 HB VAL 32 2.363 -2.270 11.297 201 HG11 VAL 32 1HG1 VAL 32 1.075 -0.357 10.241 202 HG12 VAL 32 2HG1 VAL 32 0.176 -1.419 11.319 203 HG13 VAL 32 3HG1 VAL 32 0.002 -1.589 9.576 204 HG21 VAL 32 3HG2 VAL 32 2.105 -4.482 10.225 205 HG22 VAL 32 1HG2 VAL 32 0.705 -3.870 9.343 206 HG23 VAL 32 2HG2 VAL 32 0.656 -3.985 11.101 Start of MODEL 18 1 H1 PCA 1 HN PCA 1 -17.411 0.603 1.886 2 HA PCA 1 HA PCA 1 -15.544 2.084 2.832 3 HB2 PCA 1 1HB PCA 1 -13.935 -0.161 3.720 4 HB3 PCA 1 2HB PCA 1 -14.421 1.263 4.412 5 HG2 PCA 1 1HG PCA 1 -15.665 -1.293 4.998 6 HG3 PCA 1 2HG PCA 1 -15.982 0.251 5.509 7 H TRP 2 H TRP 2 -13.653 2.526 1.680 8 HA TRP 2 HA TRP 2 -12.783 0.635 -0.366 9 HB2 TRP 2 2HB TRP 2 -13.523 3.515 -0.952 10 HB3 TRP 2 3HB TRP 2 -12.733 2.422 -2.082 11 HD1 TRP 2 HD1 TRP 2 -16.117 3.058 -0.403 12 HE1 TRP 2 HE1 TRP 2 -17.943 1.826 -1.725 13 HE3 TRP 2 HE3 TRP 2 -13.154 0.448 -3.667 14 HZ2 TRP 2 HZ2 TRP 2 -18.115 -0.003 -3.864 15 HZ3 TRP 2 HZ3 TRP 2 -14.236 -1.019 -5.319 16 HH2 TRP 2 HH2 TRP 2 -16.665 -1.239 -5.413 17 H CYS 3 H CYS 3 -10.882 0.295 0.590 18 HA CYS 3 HA CYS 3 -8.849 2.331 0.350 19 HB2 CYS 3 2HB CYS 3 -8.052 2.173 2.675 20 HB3 CYS 3 3HB CYS 3 -9.691 2.808 2.612 21 H ALA 4 H ALA 4 -6.672 1.482 0.706 22 HA ALA 4 HA ALA 4 -6.441 -1.260 -0.225 23 HB1 ALA 4 3HB ALA 4 -4.330 0.859 0.211 24 HB2 ALA 4 1HB ALA 4 -5.129 0.492 -1.315 25 HB3 ALA 4 2HB ALA 4 -4.071 -0.705 -0.565 26 H GLU 5 H GLU 5 -6.185 -2.916 1.113 27 HA GLU 5 HA GLU 5 -5.496 -2.452 3.897 28 HB2 GLU 5 2HB GLU 5 -6.236 -4.754 4.278 29 HB3 GLU 5 3HB GLU 5 -7.441 -3.848 3.382 30 HG2 GLU 5 2HG GLU 5 -6.545 -4.928 1.295 31 HG3 GLU 5 3HG GLU 5 -5.577 -5.963 2.338 32 H GLU 6 H GLU 6 -4.419 -5.133 4.355 33 HA GLU 6 HA GLU 6 -1.645 -4.541 3.812 34 HB2 GLU 6 2HB GLU 6 -1.187 -6.574 5.210 35 HB3 GLU 6 3HB GLU 6 -2.097 -5.317 6.025 36 HG2 GLU 6 2HG GLU 6 -3.520 -7.622 4.748 37 HG3 GLU 6 3HG GLU 6 -2.775 -7.797 6.335 38 H GLY 7 H GLY 7 -0.704 -5.083 2.007 39 HA2 GLY 7 2HA GLY 7 0.226 -6.798 0.596 40 HA3 GLY 7 3HA GLY 7 -1.248 -7.728 0.821 41 H GLU 8 H GLU 8 -2.055 -4.531 0.379 42 HA GLU 8 HA GLU 8 -2.537 -4.933 -2.499 43 HB2 GLU 8 2HB GLU 8 -4.164 -3.521 -0.388 44 HB3 GLU 8 3HB GLU 8 -4.407 -3.210 -2.100 45 HG2 GLU 8 2HG GLU 8 -4.538 -5.988 -0.981 46 HG3 GLU 8 3HG GLU 8 -5.932 -4.911 -0.949 47 H SER 9 H SER 9 -2.560 -2.968 -3.824 48 HA SER 9 HA SER 9 -0.283 -1.308 -3.229 49 HB2 SER 9 2HB SER 9 -0.731 -0.347 -5.487 50 HB3 SER 9 3HB SER 9 -0.562 -2.101 -5.487 51 HG SER 9 HG SER 9 -2.629 -2.323 -5.967 52 H CYS 10 H CYS 10 -0.233 0.715 -2.519 53 HA CYS 10 HA CYS 10 -2.791 2.049 -1.977 54 HB2 CYS 10 2HB CYS 10 -1.599 3.349 -0.297 55 HB3 CYS 10 3HB CYS 10 -1.318 1.631 -0.041 56 H GLU 11 H GLU 11 -1.504 2.014 -4.598 57 HA GLU 11 HA GLU 11 -0.455 4.675 -5.042 58 HB2 GLU 11 2HB GLU 11 -0.195 3.980 -7.369 59 HB3 GLU 11 3HB GLU 11 0.473 2.777 -6.280 60 HG2 GLU 11 2HG GLU 11 -0.627 1.337 -7.624 61 HG3 GLU 11 3HG GLU 11 -2.013 1.775 -6.624 62 H VAL 12 H VAL 12 -3.524 3.310 -4.851 63 HA VAL 12 HA VAL 12 -4.701 5.540 -6.363 64 HB VAL 12 HB VAL 12 -5.068 3.390 -7.520 65 HG11 VAL 12 1HG1 VAL 12 -5.228 1.601 -6.149 66 HG12 VAL 12 2HG1 VAL 12 -6.954 1.939 -6.299 67 HG13 VAL 12 3HG1 VAL 12 -6.062 2.502 -4.884 68 HG21 VAL 12 3HG2 VAL 12 -7.547 4.672 -6.401 69 HG22 VAL 12 1HG2 VAL 12 -7.536 3.537 -7.749 70 HG23 VAL 12 2HG2 VAL 12 -6.699 5.080 -7.891 71 H TYR 13 H TYR 13 -5.013 3.371 -3.585 72 HA TYR 13 HA TYR 13 -6.559 5.440 -2.196 73 HB2 TYR 13 2HB TYR 13 -7.104 2.522 -2.479 74 HB3 TYR 13 3HB TYR 13 -7.527 3.317 -0.980 75 HD1 TYR 13 HD2 TYR 13 -8.157 3.299 -4.626 76 HD2 TYR 13 HD1 TYR 13 -9.451 4.693 -0.820 77 HE1 TYR 13 HE2 TYR 13 -10.263 4.063 -5.630 78 HE2 TYR 13 HE1 TYR 13 -11.563 5.454 -1.812 79 HH TYR 13 HH TYR 13 -12.432 6.115 -4.020 80 HA PRO 14 HA PRO 14 -3.567 5.028 1.096 81 HB2 PRO 14 2HB PRO 14 -5.097 5.660 3.268 82 HB3 PRO 14 3HB PRO 14 -4.583 6.869 2.076 83 HG2 PRO 14 2HG PRO 14 -7.209 5.476 2.333 84 HG3 PRO 14 3HG PRO 14 -6.867 7.183 1.980 85 HD2 PRO 14 2HD PRO 14 -7.522 5.403 0.052 86 HD3 PRO 14 3HD PRO 14 -6.440 6.775 -0.239 87 H CYS 15 H CYS 15 -3.556 4.063 3.551 88 HA CYS 15 HA CYS 15 -4.142 1.254 3.244 89 HB2 CYS 15 2HB CYS 15 -2.984 2.682 5.644 90 HB3 CYS 15 3HB CYS 15 -2.968 0.957 5.348 91 H CYS 16 H CYS 16 -5.034 0.142 5.412 92 HA CYS 16 HA CYS 16 -7.563 1.524 6.007 93 HB2 CYS 16 2HB CYS 16 -7.088 -1.452 5.863 94 HB3 CYS 16 3HB CYS 16 -8.635 -0.658 6.146 95 H ASP 17 H ASP 17 -5.393 -0.959 7.407 96 HA ASP 17 HA ASP 17 -6.441 -0.446 10.067 97 HB2 ASP 17 2HB ASP 17 -4.420 -2.411 8.989 98 HB3 ASP 17 3HB ASP 17 -4.768 -2.258 10.708 99 H GLY 18 H GLY 18 -4.537 1.416 8.401 100 HA2 GLY 18 2HA GLY 18 -3.213 3.179 9.205 101 HA3 GLY 18 3HA GLY 18 -3.003 2.305 10.716 102 H LEU 19 H LEU 19 -2.446 1.002 7.509 103 HA LEU 19 HA LEU 19 0.216 0.158 8.184 104 HB2 LEU 19 2HB LEU 19 -1.231 -0.011 5.551 105 HB3 LEU 19 3HB LEU 19 0.190 -0.920 6.003 106 HG LEU 19 HG LEU 19 -2.187 -1.276 7.741 107 HD11 LEU 19 1HD1 LEU 19 -3.280 -2.816 6.237 108 HD12 LEU 19 2HD1 LEU 19 -2.079 -2.502 4.987 109 HD13 LEU 19 3HD1 LEU 19 -3.191 -1.225 5.485 110 HD21 LEU 19 3HD2 LEU 19 -1.253 -3.287 8.188 111 HD22 LEU 19 1HD2 LEU 19 0.201 -2.466 7.629 112 HD23 LEU 19 2HD2 LEU 19 -0.695 -3.520 6.534 113 H ILE 20 H ILE 20 2.015 0.472 6.598 114 HA ILE 20 HA ILE 20 2.159 3.296 5.773 115 HB ILE 20 HB ILE 20 4.403 1.389 6.510 116 HG12 ILE 20 2HG1 ILE 20 4.048 3.911 8.002 117 HG13 ILE 20 3HG1 ILE 20 2.751 2.741 8.216 118 HG21 ILE 20 1HG2 ILE 20 4.462 4.194 5.429 119 HG22 ILE 20 2HG2 ILE 20 5.385 2.783 4.907 120 HG23 ILE 20 3HG2 ILE 20 5.775 3.576 6.436 121 HD11 ILE 20 3HD1 ILE 20 4.442 2.510 9.942 122 HD12 ILE 20 1HD1 ILE 20 5.680 2.244 8.714 123 HD13 ILE 20 2HD1 ILE 20 4.383 1.068 8.927 124 H CYS 21 H CYS 21 2.912 3.838 3.755 125 HA CYS 21 HA CYS 21 2.671 1.825 1.690 126 HB2 CYS 21 2HB CYS 21 3.031 4.810 1.730 127 HB3 CYS 21 3HB CYS 21 3.237 3.907 0.230 128 H TYR 22 H TYR 22 4.344 0.498 1.513 129 HA TYR 22 HA TYR 22 7.058 1.334 1.930 130 HB2 TYR 22 2HB TYR 22 5.697 -1.251 1.294 131 HB3 TYR 22 3HB TYR 22 7.439 -1.111 1.074 132 HD1 TYR 22 HD1 TYR 22 8.915 -0.803 2.976 133 HD2 TYR 22 HD2 TYR 22 4.719 -1.240 3.516 134 HE1 TYR 22 HE1 TYR 22 9.275 -1.233 5.368 135 HE2 TYR 22 HE2 TYR 22 5.068 -1.674 5.911 136 HH TYR 22 HH TYR 22 6.854 -2.470 7.400 137 HA PRO 23 HA PRO 23 7.945 2.397 -2.311 138 HB2 PRO 23 2HB PRO 23 10.671 2.230 -2.238 139 HB3 PRO 23 3HB PRO 23 9.772 3.559 -1.484 140 HG2 PRO 23 2HG PRO 23 10.965 1.138 -0.222 141 HG3 PRO 23 3HG PRO 23 10.943 2.817 0.353 142 HD2 PRO 23 2HD PRO 23 9.234 0.916 1.292 143 HD3 PRO 23 3HD PRO 23 8.823 2.634 1.212 144 H THR 24 H THR 24 6.874 0.118 -2.541 145 HA THR 24 HA THR 24 8.747 -1.932 -3.455 146 HB THR 24 HB THR 24 6.850 -3.446 -3.516 147 HG1 THR 24 HG1 THR 24 5.300 -1.779 -4.185 148 HG21 THR 24 3HG2 THR 24 7.916 -3.036 -1.325 149 HG22 THR 24 1HG2 THR 24 6.208 -3.450 -1.169 150 HG23 THR 24 2HG2 THR 24 6.727 -1.771 -1.003 151 H PHE 25 H PHE 25 8.552 -2.918 -5.526 152 HA PHE 25 HA PHE 25 7.450 -1.094 -7.541 153 HB2 PHE 25 2HB PHE 25 9.925 -2.655 -7.383 154 HB3 PHE 25 3HB PHE 25 9.106 -2.781 -8.932 155 HD1 PHE 25 HD2 PHE 25 10.471 -0.334 -6.491 156 HD2 PHE 25 HD1 PHE 25 9.260 -1.069 -10.507 157 HE1 PHE 25 HE2 PHE 25 11.417 1.834 -7.172 158 HE2 PHE 25 HE1 PHE 25 10.199 1.095 -11.191 159 HZ PHE 25 HZ PHE 25 11.281 2.551 -9.525 160 HA PRO 26 HA PRO 26 7.084 -1.110 -9.753 161 HB2 PRO 26 2HB PRO 26 4.411 -1.079 -10.851 162 HB3 PRO 26 3HB PRO 26 5.942 -1.360 -11.693 163 HG2 PRO 26 2HG PRO 26 4.027 -3.268 -11.346 164 HG3 PRO 26 3HG PRO 26 5.752 -3.614 -11.570 165 HD2 PRO 26 2HD PRO 26 4.142 -3.596 -9.056 166 HD3 PRO 26 3HD PRO 26 5.453 -4.688 -9.553 167 H GLU 27 H GLU 27 4.017 -1.719 -8.059 168 HA GLU 27 HA GLU 27 3.924 1.124 -7.330 169 HB2 GLU 27 2HB GLU 27 1.496 0.756 -6.834 170 HB3 GLU 27 3HB GLU 27 1.932 0.593 -8.524 171 HG2 GLU 27 2HG GLU 27 1.751 -1.835 -6.791 172 HG3 GLU 27 3HG GLU 27 0.286 -1.094 -7.430 173 HA PRO 28 HA PRO 28 4.822 0.125 -3.080 174 HB2 PRO 28 2HB PRO 28 3.355 2.061 -1.780 175 HB3 PRO 28 3HB PRO 28 4.929 2.355 -2.555 176 HG2 PRO 28 2HG PRO 28 2.191 2.913 -3.578 177 HG3 PRO 28 3HG PRO 28 3.660 3.899 -3.696 178 HD2 PRO 28 2HD PRO 28 2.772 2.443 -5.770 179 HD3 PRO 28 3HD PRO 28 4.506 2.670 -5.459 180 H ILE 29 H ILE 29 3.955 -0.737 -1.156 181 HA ILE 29 HA ILE 29 1.122 -1.561 -1.304 182 HB ILE 29 HB ILE 29 3.288 -3.249 -0.038 183 HG12 ILE 29 2HG1 ILE 29 3.927 -3.118 -2.369 184 HG13 ILE 29 3HG1 ILE 29 3.246 -4.706 -2.060 185 HG21 ILE 29 1HG2 ILE 29 1.054 -3.764 0.723 186 HG22 ILE 29 2HG2 ILE 29 1.663 -5.083 -0.277 187 HG23 ILE 29 3HG2 ILE 29 0.495 -3.942 -0.943 188 HD11 ILE 29 3HD1 ILE 29 1.202 -4.096 -3.194 189 HD12 ILE 29 1HD1 ILE 29 2.581 -3.747 -4.238 190 HD13 ILE 29 2HD1 ILE 29 1.764 -2.434 -3.387 191 H CYS 30 H CYS 30 0.058 -1.871 0.724 192 HA CYS 30 HA CYS 30 0.985 -0.034 2.776 193 HB2 CYS 30 2HB CYS 30 -1.611 -1.303 2.041 194 HB3 CYS 30 3HB CYS 30 -1.384 -0.836 3.715 195 H GLY 31 H GLY 31 2.109 -0.726 4.479 196 HA2 GLY 31 2HA GLY 31 1.421 -3.212 5.818 197 HA3 GLY 31 3HA GLY 31 3.024 -3.162 5.111 198 H VAL 32 H VAL 32 2.032 -3.322 7.935 199 HA VAL 32 HA VAL 32 3.038 -0.849 9.107 200 HB VAL 32 HB VAL 32 2.540 -2.126 11.327 201 HG11 VAL 32 1HG1 VAL 32 0.125 -1.469 9.679 202 HG12 VAL 32 2HG1 VAL 32 1.239 -0.222 10.236 203 HG13 VAL 32 3HG1 VAL 32 0.383 -1.229 11.404 204 HG21 VAL 32 3HG2 VAL 32 0.839 -3.836 11.222 205 HG22 VAL 32 1HG2 VAL 32 2.232 -4.352 10.272 206 HG23 VAL 32 2HG2 VAL 32 0.791 -3.735 9.463 Start of MODEL 19 1 H1 PCA 1 HN PCA 1 -17.421 0.667 1.878 2 HA PCA 1 HA PCA 1 -15.548 2.147 2.814 3 HB2 PCA 1 1HB PCA 1 -13.950 -0.098 3.720 4 HB3 PCA 1 2HB PCA 1 -14.430 1.331 4.400 5 HG2 PCA 1 1HG PCA 1 -15.687 -1.214 5.004 6 HG3 PCA 1 2HG PCA 1 -15.997 0.335 5.504 7 H TRP 2 H TRP 2 -13.653 2.571 1.662 8 HA TRP 2 HA TRP 2 -12.790 0.662 -0.370 9 HB2 TRP 2 2HB TRP 2 -13.514 3.541 -0.978 10 HB3 TRP 2 3HB TRP 2 -12.730 2.437 -2.100 11 HD1 TRP 2 HD1 TRP 2 -16.111 3.104 -0.427 12 HE1 TRP 2 HE1 TRP 2 -17.944 1.875 -1.741 13 HE3 TRP 2 HE3 TRP 2 -13.162 0.453 -3.670 14 HZ2 TRP 2 HZ2 TRP 2 -18.126 0.032 -3.870 15 HZ3 TRP 2 HZ3 TRP 2 -14.251 -1.018 -5.312 16 HH2 TRP 2 HH2 TRP 2 -16.682 -1.223 -5.408 17 H CYS 3 H CYS 3 -10.891 0.321 0.588 18 HA CYS 3 HA CYS 3 -8.848 2.343 0.337 19 HB2 CYS 3 2HB CYS 3 -8.056 2.202 2.663 20 HB3 CYS 3 3HB CYS 3 -9.696 2.836 2.597 21 H ALA 4 H ALA 4 -6.674 1.486 0.712 22 HA ALA 4 HA ALA 4 -6.452 -1.261 -0.206 23 HB1 ALA 4 3HB ALA 4 -4.341 0.859 0.226 24 HB2 ALA 4 1HB ALA 4 -5.128 0.470 -1.303 25 HB3 ALA 4 2HB ALA 4 -4.075 -0.715 -0.529 26 H GLU 5 H GLU 5 -6.177 -2.920 1.132 27 HA GLU 5 HA GLU 5 -5.502 -2.435 3.919 28 HB2 GLU 5 2HB GLU 5 -6.255 -4.729 4.319 29 HB3 GLU 5 3HB GLU 5 -7.457 -3.821 3.421 30 HG2 GLU 5 2HG GLU 5 -6.579 -4.921 1.338 31 HG3 GLU 5 3HG GLU 5 -5.610 -5.955 2.380 32 H GLU 6 H GLU 6 -4.446 -5.124 4.392 33 HA GLU 6 HA GLU 6 -1.666 -4.557 3.853 34 HB2 GLU 6 2HB GLU 6 -1.246 -6.612 5.249 35 HB3 GLU 6 3HB GLU 6 -2.115 -5.323 6.062 36 HG2 GLU 6 2HG GLU 6 -4.218 -6.537 5.739 37 HG3 GLU 6 3HG GLU 6 -3.344 -7.828 4.917 38 H GLY 7 H GLY 7 -0.729 -5.108 2.047 39 HA2 GLY 7 2HA GLY 7 0.190 -6.823 0.634 40 HA3 GLY 7 3HA GLY 7 -1.282 -7.754 0.871 41 H GLU 8 H GLU 8 -2.042 -4.533 0.410 42 HA GLU 8 HA GLU 8 -2.558 -4.955 -2.460 43 HB2 GLU 8 2HB GLU 8 -4.171 -3.531 -0.347 44 HB3 GLU 8 3HB GLU 8 -4.419 -3.223 -2.059 45 HG2 GLU 8 2HG GLU 8 -4.557 -5.999 -0.931 46 HG3 GLU 8 3HG GLU 8 -5.946 -4.915 -0.898 47 H SER 9 H SER 9 -2.581 -2.999 -3.793 48 HA SER 9 HA SER 9 -0.296 -1.343 -3.222 49 HB2 SER 9 2HB SER 9 -0.738 -0.409 -5.488 50 HB3 SER 9 3HB SER 9 -0.608 -2.167 -5.471 51 HG SER 9 HG SER 9 -2.501 -2.171 -6.358 52 H CYS 10 H CYS 10 -0.239 0.685 -2.517 53 HA CYS 10 HA CYS 10 -2.792 2.032 -1.985 54 HB2 CYS 10 2HB CYS 10 -1.600 3.330 -0.306 55 HB3 CYS 10 3HB CYS 10 -1.321 1.612 -0.045 56 H GLU 11 H GLU 11 -1.487 1.979 -4.602 57 HA GLU 11 HA GLU 11 -0.428 4.632 -5.053 58 HB2 GLU 11 2HB GLU 11 -0.166 3.929 -7.376 59 HB3 GLU 11 3HB GLU 11 0.492 2.723 -6.284 60 HG2 GLU 11 2HG GLU 11 -0.618 1.290 -7.627 61 HG3 GLU 11 3HG GLU 11 -2.003 1.741 -6.633 62 H VAL 12 H VAL 12 -3.503 3.293 -4.853 63 HA VAL 12 HA VAL 12 -4.667 5.523 -6.374 64 HB VAL 12 HB VAL 12 -5.045 3.376 -7.528 65 HG11 VAL 12 1HG1 VAL 12 -6.053 2.497 -4.893 66 HG12 VAL 12 2HG1 VAL 12 -5.215 1.590 -6.154 67 HG13 VAL 12 3HG1 VAL 12 -6.938 1.935 -6.312 68 HG21 VAL 12 3HG2 VAL 12 -7.516 4.675 -6.413 69 HG22 VAL 12 1HG2 VAL 12 -7.516 3.533 -7.757 70 HG23 VAL 12 2HG2 VAL 12 -6.666 5.072 -7.906 71 H TYR 13 H TYR 13 -5.002 3.356 -3.595 72 HA TYR 13 HA TYR 13 -6.539 5.440 -2.213 73 HB2 TYR 13 2HB TYR 13 -7.095 2.524 -2.491 74 HB3 TYR 13 3HB TYR 13 -7.517 3.323 -0.993 75 HD1 TYR 13 HD2 TYR 13 -8.140 3.307 -4.641 76 HD2 TYR 13 HD1 TYR 13 -9.438 4.701 -0.837 77 HE1 TYR 13 HE2 TYR 13 -10.241 4.077 -5.651 78 HE2 TYR 13 HE1 TYR 13 -11.547 5.470 -1.834 79 HH TYR 13 HH TYR 13 -12.408 6.134 -4.042 80 HA PRO 14 HA PRO 14 -3.556 5.026 1.086 81 HB2 PRO 14 2HB PRO 14 -5.086 5.674 3.252 82 HB3 PRO 14 3HB PRO 14 -4.567 6.875 2.053 83 HG2 PRO 14 2HG PRO 14 -7.197 5.490 2.316 84 HG3 PRO 14 3HG PRO 14 -6.851 7.195 1.957 85 HD2 PRO 14 2HD PRO 14 -7.508 5.407 0.036 86 HD3 PRO 14 3HD PRO 14 -6.424 6.776 -0.260 87 H CYS 15 H CYS 15 -3.545 4.068 3.538 88 HA CYS 15 HA CYS 15 -4.147 1.261 3.244 89 HB2 CYS 15 2HB CYS 15 -2.972 2.692 5.633 90 HB3 CYS 15 3HB CYS 15 -2.970 0.965 5.345 91 H CYS 16 H CYS 16 -5.036 0.161 5.416 92 HA CYS 16 HA CYS 16 -7.555 1.560 6.022 93 HB2 CYS 16 2HB CYS 16 -7.112 -1.421 5.876 94 HB3 CYS 16 3HB CYS 16 -8.649 -0.607 6.151 95 H ASP 17 H ASP 17 -5.406 -0.952 7.405 96 HA ASP 17 HA ASP 17 -6.436 -0.443 10.071 97 HB2 ASP 17 2HB ASP 17 -5.759 -2.730 9.000 98 HB3 ASP 17 3HB ASP 17 -4.128 -2.271 9.479 99 H GLY 18 H GLY 18 -4.552 1.438 8.414 100 HA2 GLY 18 2HA GLY 18 -3.207 3.185 9.205 101 HA3 GLY 18 3HA GLY 18 -2.997 2.311 10.716 102 H LEU 19 H LEU 19 -2.450 1.004 7.506 103 HA LEU 19 HA LEU 19 0.212 0.155 8.176 104 HB2 LEU 19 2HB LEU 19 -1.238 -0.012 5.545 105 HB3 LEU 19 3HB LEU 19 0.179 -0.924 5.998 106 HG LEU 19 HG LEU 19 -2.195 -1.275 7.737 107 HD11 LEU 19 1HD1 LEU 19 -2.098 -2.501 4.984 108 HD12 LEU 19 2HD1 LEU 19 -3.199 -1.216 5.480 109 HD13 LEU 19 3HD1 LEU 19 -3.301 -2.804 6.235 110 HD21 LEU 19 3HD2 LEU 19 -0.707 -3.517 6.519 111 HD22 LEU 19 1HD2 LEU 19 -1.273 -3.296 8.172 112 HD23 LEU 19 2HD2 LEU 19 0.187 -2.472 7.625 113 H ILE 20 H ILE 20 2.010 0.467 6.598 114 HA ILE 20 HA ILE 20 2.157 3.289 5.768 115 HB ILE 20 HB ILE 20 4.399 1.381 6.507 116 HG12 ILE 20 2HG1 ILE 20 4.047 3.908 7.993 117 HG13 ILE 20 3HG1 ILE 20 2.750 2.739 8.211 118 HG21 ILE 20 1HG2 ILE 20 4.462 4.182 5.418 119 HG22 ILE 20 2HG2 ILE 20 5.385 2.769 4.905 120 HG23 ILE 20 3HG2 ILE 20 5.773 3.568 6.430 121 HD11 ILE 20 3HD1 ILE 20 4.382 1.068 8.926 122 HD12 ILE 20 1HD1 ILE 20 4.440 2.512 9.937 123 HD13 ILE 20 2HD1 ILE 20 5.677 2.243 8.710 124 H CYS 21 H CYS 21 2.909 3.828 3.750 125 HA CYS 21 HA CYS 21 2.666 1.815 1.686 126 HB2 CYS 21 2HB CYS 21 3.026 4.799 1.723 127 HB3 CYS 21 3HB CYS 21 3.236 3.897 0.225 128 H TYR 22 H TYR 22 4.337 0.484 1.515 129 HA TYR 22 HA TYR 22 7.053 1.311 1.932 130 HB2 TYR 22 2HB TYR 22 5.680 -1.264 1.288 131 HB3 TYR 22 3HB TYR 22 7.422 -1.132 1.059 132 HD1 TYR 22 HD1 TYR 22 8.908 -0.851 2.952 133 HD2 TYR 22 HD2 TYR 22 4.711 -1.246 3.515 134 HE1 TYR 22 HE1 TYR 22 9.279 -1.293 5.342 135 HE2 TYR 22 HE2 TYR 22 5.069 -1.692 5.908 136 HH TYR 22 HH TYR 22 6.858 -2.513 7.382 137 HA PRO 23 HA PRO 23 7.943 2.392 -2.305 138 HB2 PRO 23 2HB PRO 23 10.669 2.225 -2.231 139 HB3 PRO 23 3HB PRO 23 9.769 3.552 -1.472 140 HG2 PRO 23 2HG PRO 23 10.962 1.126 -0.219 141 HG3 PRO 23 3HG PRO 23 10.937 2.802 0.365 142 HD2 PRO 23 2HD PRO 23 9.229 0.894 1.292 143 HD3 PRO 23 3HD PRO 23 8.819 2.614 1.220 144 H THR 24 H THR 24 6.872 0.122 -2.554 145 HA THR 24 HA THR 24 8.743 -1.928 -3.474 146 HB THR 24 HB THR 24 6.846 -3.441 -3.545 147 HG1 THR 24 HG1 THR 24 4.934 -2.618 -3.885 148 HG21 THR 24 3HG2 THR 24 6.190 -3.448 -1.200 149 HG22 THR 24 1HG2 THR 24 6.718 -1.773 -1.026 150 HG23 THR 24 2HG2 THR 24 7.901 -3.044 -1.348 151 H PHE 25 H PHE 25 8.555 -2.897 -5.550 152 HA PHE 25 HA PHE 25 7.479 -1.050 -7.556 153 HB2 PHE 25 2HB PHE 25 9.929 -2.656 -7.399 154 HB3 PHE 25 3HB PHE 25 9.117 -2.745 -8.954 155 HD1 PHE 25 HD2 PHE 25 10.509 -0.356 -6.470 156 HD2 PHE 25 HD1 PHE 25 9.315 -1.015 -10.505 157 HE1 PHE 25 HE2 PHE 25 11.497 1.804 -7.115 158 HE2 PHE 25 HE1 PHE 25 10.297 1.141 -11.153 159 HZ PHE 25 HZ PHE 25 11.393 2.555 -9.459 160 HA PRO 26 HA PRO 26 7.129 -1.036 -9.757 161 HB2 PRO 26 2HB PRO 26 4.491 -0.962 -10.914 162 HB3 PRO 26 3HB PRO 26 6.033 -1.284 -11.723 163 HG2 PRO 26 2HG PRO 26 4.058 -3.141 -11.405 164 HG3 PRO 26 3HG PRO 26 5.777 -3.532 -11.606 165 HD2 PRO 26 2HD PRO 26 4.136 -3.470 -9.113 166 HD3 PRO 26 3HD PRO 26 5.424 -4.596 -9.591 167 H GLU 27 H GLU 27 4.102 -1.670 -8.050 168 HA GLU 27 HA GLU 27 3.948 1.176 -7.328 169 HB2 GLU 27 2HB GLU 27 1.495 0.674 -6.832 170 HB3 GLU 27 3HB GLU 27 1.972 0.714 -8.519 171 HG2 GLU 27 2HG GLU 27 2.193 -1.857 -8.268 172 HG3 GLU 27 3HG GLU 27 1.201 -1.631 -6.830 173 HA PRO 28 HA PRO 28 4.817 0.127 -3.085 174 HB2 PRO 28 2HB PRO 28 3.344 2.052 -1.777 175 HB3 PRO 28 3HB PRO 28 4.922 2.351 -2.539 176 HG2 PRO 28 2HG PRO 28 2.192 2.919 -3.577 177 HG3 PRO 28 3HG PRO 28 3.663 3.906 -3.673 178 HD2 PRO 28 2HD PRO 28 2.792 2.473 -5.767 179 HD3 PRO 28 3HD PRO 28 4.523 2.694 -5.440 180 H ILE 29 H ILE 29 3.940 -0.724 -1.159 181 HA ILE 29 HA ILE 29 1.115 -1.570 -1.316 182 HB ILE 29 HB ILE 29 3.294 -3.239 -0.046 183 HG12 ILE 29 2HG1 ILE 29 3.924 -3.119 -2.379 184 HG13 ILE 29 3HG1 ILE 29 3.250 -4.707 -2.060 185 HG21 ILE 29 1HG2 ILE 29 1.065 -3.763 0.727 186 HG22 ILE 29 2HG2 ILE 29 1.687 -5.087 -0.258 187 HG23 ILE 29 3HG2 ILE 29 0.505 -3.966 -0.933 188 HD11 ILE 29 3HD1 ILE 29 2.568 -3.774 -4.239 189 HD12 ILE 29 1HD1 ILE 29 1.764 -2.446 -3.400 190 HD13 ILE 29 2HD1 ILE 29 1.193 -4.102 -3.184 191 H CYS 30 H CYS 30 0.053 -1.892 0.721 192 HA CYS 30 HA CYS 30 0.977 -0.046 2.770 193 HB2 CYS 30 2HB CYS 30 -1.619 -1.321 2.042 194 HB3 CYS 30 3HB CYS 30 -1.388 -0.847 3.714 195 H GLY 31 H GLY 31 2.098 -0.733 4.475 196 HA2 GLY 31 2HA GLY 31 1.416 -3.218 5.816 197 HA3 GLY 31 3HA GLY 31 3.016 -3.171 5.105 198 H VAL 32 H VAL 32 2.026 -3.323 7.932 199 HA VAL 32 HA VAL 32 3.038 -0.850 9.097 200 HB VAL 32 HB VAL 32 2.543 -2.123 11.320 201 HG11 VAL 32 1HG1 VAL 32 1.240 -0.220 10.229 202 HG12 VAL 32 2HG1 VAL 32 0.388 -1.225 11.397 203 HG13 VAL 32 3HG1 VAL 32 0.125 -1.469 9.674 204 HG21 VAL 32 3HG2 VAL 32 2.231 -4.350 10.255 205 HG22 VAL 32 1HG2 VAL 32 0.779 -3.729 9.468 206 HG23 VAL 32 2HG2 VAL 32 0.851 -3.838 11.226 Start of MODEL 20 1 H1 PCA 1 HN PCA 1 -17.409 0.734 2.084 2 HA PCA 1 HA PCA 1 -15.512 2.215 2.966 3 HB2 PCA 1 1HB PCA 1 -13.900 -0.027 3.856 4 HB3 PCA 1 2HB PCA 1 -14.361 1.411 4.535 5 HG2 PCA 1 1HG PCA 1 -15.612 -1.125 5.189 6 HG3 PCA 1 2HG PCA 1 -15.906 0.429 5.681 7 H TRP 2 H TRP 2 -13.640 2.624 1.772 8 HA TRP 2 HA TRP 2 -12.826 0.696 -0.264 9 HB2 TRP 2 2HB TRP 2 -13.559 3.570 -0.883 10 HB3 TRP 2 3HB TRP 2 -12.802 2.451 -2.011 11 HD1 TRP 2 HD1 TRP 2 -16.144 3.152 -0.275 12 HE1 TRP 2 HE1 TRP 2 -18.009 1.910 -1.532 13 HE3 TRP 2 HE3 TRP 2 -13.274 0.443 -3.542 14 HZ2 TRP 2 HZ2 TRP 2 -18.243 0.037 -3.628 15 HZ3 TRP 2 HZ3 TRP 2 -14.403 -1.048 -5.138 16 HH2 TRP 2 HH2 TRP 2 -16.835 -1.247 -5.179 17 H CYS 3 H CYS 3 -10.905 0.360 0.652 18 HA CYS 3 HA CYS 3 -8.863 2.373 0.335 19 HB2 CYS 3 2HB CYS 3 -8.026 2.250 2.655 20 HB3 CYS 3 3HB CYS 3 -9.654 2.915 2.598 21 H ALA 4 H ALA 4 -6.676 1.499 0.737 22 HA ALA 4 HA ALA 4 -6.478 -1.240 -0.201 23 HB1 ALA 4 3HB ALA 4 -5.122 0.568 -1.208 24 HB2 ALA 4 1HB ALA 4 -4.129 -0.739 -0.558 25 HB3 ALA 4 2HB ALA 4 -4.291 0.777 0.334 26 H GLU 5 H GLU 5 -6.173 -2.939 1.085 27 HA GLU 5 HA GLU 5 -5.603 -2.521 3.905 28 HB2 GLU 5 2HB GLU 5 -6.296 -4.851 4.212 29 HB3 GLU 5 3HB GLU 5 -7.497 -3.949 3.307 30 HG2 GLU 5 2HG GLU 5 -6.541 -4.956 1.222 31 HG3 GLU 5 3HG GLU 5 -5.549 -5.985 2.249 32 H GLU 6 H GLU 6 -4.481 -5.207 4.324 33 HA GLU 6 HA GLU 6 -1.696 -4.528 3.887 34 HB2 GLU 6 2HB GLU 6 -2.374 -7.150 5.112 35 HB3 GLU 6 3HB GLU 6 -1.157 -5.973 5.578 36 HG2 GLU 6 2HG GLU 6 -2.769 -4.652 6.726 37 HG3 GLU 6 3HG GLU 6 -4.099 -5.620 6.098 38 H GLY 7 H GLY 7 -0.665 -5.080 2.133 39 HA2 GLY 7 2HA GLY 7 0.305 -6.746 0.714 40 HA3 GLY 7 3HA GLY 7 -1.140 -7.723 0.928 41 H GLU 8 H GLU 8 -2.019 -4.539 0.448 42 HA GLU 8 HA GLU 8 -2.479 -4.993 -2.425 43 HB2 GLU 8 2HB GLU 8 -4.139 -3.621 -0.325 44 HB3 GLU 8 3HB GLU 8 -4.357 -3.246 -2.027 45 HG2 GLU 8 2HG GLU 8 -4.502 -6.060 -0.996 46 HG3 GLU 8 3HG GLU 8 -5.898 -4.987 -0.984 47 H SER 9 H SER 9 -2.564 -3.029 -3.768 48 HA SER 9 HA SER 9 -0.291 -1.349 -3.228 49 HB2 SER 9 2HB SER 9 -0.730 -0.442 -5.484 50 HB3 SER 9 3HB SER 9 -0.662 -2.202 -5.473 51 HG SER 9 HG SER 9 -2.833 -0.507 -5.894 52 H CYS 10 H CYS 10 -0.231 0.747 -2.682 53 HA CYS 10 HA CYS 10 -2.804 2.042 -2.075 54 HB2 CYS 10 2HB CYS 10 -1.631 3.324 -0.364 55 HB3 CYS 10 3HB CYS 10 -1.375 1.601 -0.116 56 H GLU 11 H GLU 11 -1.655 2.077 -4.697 57 HA GLU 11 HA GLU 11 -0.513 4.718 -5.076 58 HB2 GLU 11 2HB GLU 11 -0.358 4.106 -7.454 59 HB3 GLU 11 3HB GLU 11 0.389 2.906 -6.414 60 HG2 GLU 11 2HG GLU 11 -1.174 1.301 -6.914 61 HG3 GLU 11 3HG GLU 11 -2.431 2.480 -7.280 62 H VAL 12 H VAL 12 -3.620 3.370 -4.960 63 HA VAL 12 HA VAL 12 -4.756 5.704 -6.347 64 HB VAL 12 HB VAL 12 -5.229 3.629 -7.581 65 HG11 VAL 12 1HG1 VAL 12 -5.359 1.784 -6.272 66 HG12 VAL 12 2HG1 VAL 12 -7.082 2.142 -6.369 67 HG13 VAL 12 3HG1 VAL 12 -6.158 2.638 -4.952 68 HG21 VAL 12 3HG2 VAL 12 -7.652 4.878 -6.303 69 HG22 VAL 12 1HG2 VAL 12 -7.698 3.830 -7.721 70 HG23 VAL 12 2HG2 VAL 12 -6.847 5.373 -7.792 71 H TYR 13 H TYR 13 -5.096 3.441 -3.650 72 HA TYR 13 HA TYR 13 -6.586 5.493 -2.175 73 HB2 TYR 13 2HB TYR 13 -7.138 2.585 -2.519 74 HB3 TYR 13 3HB TYR 13 -7.529 3.337 -0.991 75 HD1 TYR 13 HD2 TYR 13 -8.251 3.389 -4.616 76 HD2 TYR 13 HD1 TYR 13 -9.433 4.746 -0.761 77 HE1 TYR 13 HE2 TYR 13 -10.377 4.184 -5.556 78 HE2 TYR 13 HE1 TYR 13 -11.562 5.540 -1.690 79 HH TYR 13 HH TYR 13 -12.481 6.235 -3.863 80 HA PRO 14 HA PRO 14 -3.532 5.010 1.042 81 HB2 PRO 14 2HB PRO 14 -4.990 5.669 3.245 82 HB3 PRO 14 3HB PRO 14 -4.523 6.868 2.025 83 HG2 PRO 14 2HG PRO 14 -7.133 5.461 2.377 84 HG3 PRO 14 3HG PRO 14 -6.814 7.172 2.017 85 HD2 PRO 14 2HD PRO 14 -7.513 5.383 0.109 86 HD3 PRO 14 3HD PRO 14 -6.462 6.769 -0.215 87 H CYS 15 H CYS 15 -3.569 4.086 3.544 88 HA CYS 15 HA CYS 15 -4.135 1.265 3.251 89 HB2 CYS 15 2HB CYS 15 -2.960 2.740 5.614 90 HB3 CYS 15 3HB CYS 15 -2.963 1.008 5.373 91 H CYS 16 H CYS 16 -5.016 0.198 5.474 92 HA CYS 16 HA CYS 16 -7.529 1.614 6.076 93 HB2 CYS 16 2HB CYS 16 -7.142 -1.375 5.907 94 HB3 CYS 16 3HB CYS 16 -8.662 -0.530 6.177 95 H ASP 17 H ASP 17 -5.429 -0.963 7.417 96 HA ASP 17 HA ASP 17 -6.435 -0.469 10.094 97 HB2 ASP 17 2HB ASP 17 -4.468 -2.458 8.962 98 HB3 ASP 17 3HB ASP 17 -4.798 -2.330 10.687 99 H GLY 18 H GLY 18 -4.503 1.387 8.455 100 HA2 GLY 18 2HA GLY 18 -3.143 3.105 9.301 101 HA3 GLY 18 3HA GLY 18 -2.925 2.179 10.778 102 H LEU 19 H LEU 19 -2.440 0.966 7.524 103 HA LEU 19 HA LEU 19 0.224 0.068 8.128 104 HB2 LEU 19 2HB LEU 19 -1.246 0.003 5.507 105 HB3 LEU 19 3HB LEU 19 0.154 -0.953 5.929 106 HG LEU 19 HG LEU 19 -2.219 -1.315 7.668 107 HD11 LEU 19 1HD1 LEU 19 -3.462 -2.638 6.160 108 HD12 LEU 19 2HD1 LEU 19 -2.196 -2.572 4.937 109 HD13 LEU 19 3HD1 LEU 19 -3.136 -1.131 5.316 110 HD21 LEU 19 3HD2 LEU 19 -1.347 -3.380 8.010 111 HD22 LEU 19 1HD2 LEU 19 0.129 -2.564 7.504 112 HD23 LEU 19 2HD2 LEU 19 -0.779 -3.546 6.349 113 H ILE 20 H ILE 20 1.998 0.415 6.529 114 HA ILE 20 HA ILE 20 2.132 3.251 5.743 115 HB ILE 20 HB ILE 20 4.390 1.363 6.481 116 HG12 ILE 20 2HG1 ILE 20 4.004 3.875 7.985 117 HG13 ILE 20 3HG1 ILE 20 2.718 2.690 8.186 118 HG21 ILE 20 1HG2 ILE 20 4.416 4.161 5.387 119 HG22 ILE 20 2HG2 ILE 20 5.386 2.765 4.908 120 HG23 ILE 20 3HG2 ILE 20 5.722 3.591 6.431 121 HD11 ILE 20 3HD1 ILE 20 4.404 2.470 9.919 122 HD12 ILE 20 1HD1 ILE 20 5.648 2.221 8.695 123 HD13 ILE 20 2HD1 ILE 20 4.362 1.031 8.899 124 H CYS 21 H CYS 21 2.853 3.805 3.724 125 HA CYS 21 HA CYS 21 2.649 1.798 1.656 126 HB2 CYS 21 2HB CYS 21 2.976 4.785 1.706 127 HB3 CYS 21 3HB CYS 21 3.194 3.890 0.203 128 H TYR 22 H TYR 22 4.336 0.482 1.509 129 HA TYR 22 HA TYR 22 7.042 1.343 1.923 130 HB2 TYR 22 2HB TYR 22 5.704 -1.255 1.285 131 HB3 TYR 22 3HB TYR 22 7.447 -1.099 1.079 132 HD1 TYR 22 HD1 TYR 22 8.901 -0.759 2.997 133 HD2 TYR 22 HD2 TYR 22 4.708 -1.263 3.488 134 HE1 TYR 22 HE1 TYR 22 9.242 -1.182 5.395 135 HE2 TYR 22 HE2 TYR 22 5.034 -1.689 5.889 136 HH TYR 22 HH TYR 22 7.957 -1.054 7.489 137 HA PRO 23 HA PRO 23 7.932 2.402 -2.318 138 HB2 PRO 23 2HB PRO 23 10.661 2.260 -2.238 139 HB3 PRO 23 3HB PRO 23 9.747 3.583 -1.488 140 HG2 PRO 23 2HG PRO 23 10.959 1.174 -0.220 141 HG3 PRO 23 3HG PRO 23 10.919 2.853 0.354 142 HD2 PRO 23 2HD PRO 23 9.225 0.935 1.288 143 HD3 PRO 23 3HD PRO 23 8.802 2.650 1.210 144 H THR 24 H THR 24 6.882 0.124 -2.552 145 HA THR 24 HA THR 24 8.770 -1.921 -3.450 146 HB THR 24 HB THR 24 6.879 -3.446 -3.515 147 HG1 THR 24 HG1 THR 24 5.091 -1.574 -2.468 148 HG21 THR 24 3HG2 THR 24 6.753 -1.777 -0.997 149 HG22 THR 24 1HG2 THR 24 7.951 -3.031 -1.326 150 HG23 THR 24 2HG2 THR 24 6.247 -3.460 -1.166 151 H PHE 25 H PHE 25 8.621 -2.890 -5.517 152 HA PHE 25 HA PHE 25 7.514 -1.083 -7.541 153 HB2 PHE 25 2HB PHE 25 9.983 -2.656 -7.366 154 HB3 PHE 25 3HB PHE 25 9.175 -2.767 -8.923 155 HD1 PHE 25 HD2 PHE 25 10.531 -0.341 -6.455 156 HD2 PHE 25 HD1 PHE 25 9.355 -1.048 -10.486 157 HE1 PHE 25 HE2 PHE 25 11.494 1.826 -7.114 158 HE2 PHE 25 HE1 PHE 25 10.310 1.116 -11.150 159 HZ PHE 25 HZ PHE 25 11.384 2.557 -9.464 160 HA PRO 26 HA PRO 26 7.169 -1.093 -9.741 161 HB2 PRO 26 2HB PRO 26 4.535 -1.064 -10.909 162 HB3 PRO 26 3HB PRO 26 6.083 -1.377 -11.708 163 HG2 PRO 26 2HG PRO 26 4.128 -3.254 -11.375 164 HG3 PRO 26 3HG PRO 26 5.851 -3.626 -11.570 165 HD2 PRO 26 2HD PRO 26 4.204 -3.559 -9.080 166 HD3 PRO 26 3HD PRO 26 5.506 -4.673 -9.546 167 H GLU 27 H GLU 27 4.161 -1.755 -8.018 168 HA GLU 27 HA GLU 27 3.953 1.100 -7.341 169 HB2 GLU 27 2HB GLU 27 1.517 0.597 -6.860 170 HB3 GLU 27 3HB GLU 27 1.994 0.545 -8.547 171 HG2 GLU 27 2HG GLU 27 2.230 -2.004 -8.159 172 HG3 GLU 27 3HG GLU 27 1.247 -1.711 -6.726 173 HA PRO 28 HA PRO 28 4.832 0.117 -3.082 174 HB2 PRO 28 2HB PRO 28 3.336 2.041 -1.800 175 HB3 PRO 28 3HB PRO 28 4.913 2.347 -2.563 176 HG2 PRO 28 2HG PRO 28 2.180 2.878 -3.611 177 HG3 PRO 28 3HG PRO 28 3.642 3.877 -3.718 178 HD2 PRO 28 2HD PRO 28 2.782 2.405 -5.795 179 HD3 PRO 28 3HD PRO 28 4.510 2.652 -5.473 180 H ILE 29 H ILE 29 3.946 -0.717 -1.145 181 HA ILE 29 HA ILE 29 1.126 -1.576 -1.308 182 HB ILE 29 HB ILE 29 3.316 -3.249 -0.060 183 HG12 ILE 29 2HG1 ILE 29 3.905 -3.111 -2.405 184 HG13 ILE 29 3HG1 ILE 29 3.255 -4.707 -2.077 185 HG21 ILE 29 1HG2 ILE 29 1.709 -5.096 -0.254 186 HG22 ILE 29 2HG2 ILE 29 0.515 -3.974 -0.908 187 HG23 ILE 29 3HG2 ILE 29 1.099 -3.775 0.744 188 HD11 ILE 29 3HD1 ILE 29 1.747 -2.453 -3.407 189 HD12 ILE 29 1HD1 ILE 29 1.159 -4.097 -3.149 190 HD13 ILE 29 2HD1 ILE 29 2.514 -3.806 -4.239 191 H CYS 30 H CYS 30 0.044 -1.853 0.699 192 HA CYS 30 HA CYS 30 0.970 -0.038 2.768 193 HB2 CYS 30 2HB CYS 30 -1.622 -1.313 2.021 194 HB3 CYS 30 3HB CYS 30 -1.402 -0.851 3.697 195 H GLY 31 H GLY 31 2.110 -0.747 4.457 196 HA2 GLY 31 2HA GLY 31 1.427 -3.257 5.759 197 HA3 GLY 31 3HA GLY 31 3.040 -3.166 5.082 198 H VAL 32 H VAL 32 1.951 -3.370 7.885 199 HA VAL 32 HA VAL 32 2.896 -0.914 9.125 200 HB VAL 32 HB VAL 32 2.372 -2.243 11.306 201 HG11 VAL 32 1HG1 VAL 32 1.055 -0.350 10.256 202 HG12 VAL 32 2HG1 VAL 32 0.167 -1.434 11.325 203 HG13 VAL 32 3HG1 VAL 32 0.006 -1.594 9.577 204 HG21 VAL 32 3HG2 VAL 32 0.690 -3.984 11.108 205 HG22 VAL 32 1HG2 VAL 32 2.150 -4.459 10.237 206 HG23 VAL 32 2HG2 VAL 32 0.744 -3.870 9.349
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