NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
538095 | 2le7 | 17699 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LEU 532 H1 LEU 532 2.374 -0.049 0.550 2 H2 LEU 532 H2 LEU 532 1.620 -1.455 0.192 3 H3 LEU 532 H3 LEU 532 0.895 -0.037 -0.104 4 HA LEU 532 HA LEU 532 2.537 0.553 -1.819 5 HB2 LEU 532 2HB LEU 532 4.083 -1.334 -0.427 6 HB3 LEU 532 HB3 LEU 532 3.691 -2.248 -1.855 7 HG LEU 532 HG LEU 532 5.846 -1.199 -2.071 8 HD11 LEU 532 1HD1 LEU 532 4.382 -1.325 -4.133 9 HD12 LEU 532 2HD1 LEU 532 5.677 -0.131 -4.212 10 HD13 LEU 532 3HD1 LEU 532 4.018 0.393 -3.911 11 HD21 LEU 532 3HD2 LEU 532 6.265 1.195 -1.992 12 HD22 LEU 532 1HD2 LEU 532 5.492 0.706 -0.491 13 HD23 LEU 532 2HD2 LEU 532 4.561 1.566 -1.740 14 H VAL 533 H VAL 533 2.239 0.022 -4.066 15 HA VAL 533 HA VAL 533 -0.184 -1.319 -4.823 16 HB VAL 533 HB VAL 533 2.204 -0.591 -6.581 17 HG11 VAL 533 1HG1 VAL 533 0.788 -2.140 -7.825 18 HG12 VAL 533 2HG1 VAL 533 -0.692 -1.336 -7.291 19 HG13 VAL 533 3HG1 VAL 533 0.406 -0.534 -8.427 20 HG21 VAL 533 3HG2 VAL 533 0.907 1.468 -7.163 21 HG22 VAL 533 1HG2 VAL 533 -0.330 1.019 -5.980 22 HG23 VAL 533 2HG2 VAL 533 1.303 1.433 -5.445 23 H ARG 534 H ARG 534 -0.505 -3.209 -5.901 24 HA ARG 534 HA ARG 534 1.161 -5.412 -4.840 25 HB2 ARG 534 2HB ARG 534 -1.586 -5.435 -6.210 26 HB3 ARG 534 HB3 ARG 534 -0.765 -6.836 -5.540 27 HG2 ARG 534 2HG ARG 534 -2.271 -6.264 -3.879 28 HG3 ARG 534 HG3 ARG 534 -0.754 -5.651 -3.253 29 HD2 ARG 534 2HD ARG 534 -1.425 -3.323 -3.776 30 HD3 ARG 534 HD3 ARG 534 -2.755 -3.870 -4.767 31 HE ARG 534 HE ARG 534 -4.025 -4.386 -2.890 32 HH11 ARG 534 1HH1 ARG 534 -0.860 -3.183 -1.753 33 HH12 ARG 534 2HH1 ARG 534 -1.383 -3.211 -0.096 34 HH21 ARG 534 1HH2 ARG 534 -4.607 -4.310 -0.748 35 HH22 ARG 534 2HH2 ARG 534 -3.468 -3.796 0.456 36 H VAL 535 H VAL 535 -0.209 -4.511 -7.991 37 HA VAL 535 HA VAL 535 0.963 -6.646 -9.467 38 HB VAL 535 HB VAL 535 -0.082 -3.955 -10.465 39 HG11 VAL 535 1HG1 VAL 535 -0.442 -5.115 -12.667 40 HG12 VAL 535 2HG1 VAL 535 1.259 -4.958 -12.275 41 HG13 VAL 535 3HG1 VAL 535 0.441 -6.519 -12.054 42 HG21 VAL 535 3HG2 VAL 535 -2.190 -5.259 -10.979 43 HG22 VAL 535 1HG2 VAL 535 -1.477 -6.678 -10.208 44 HG23 VAL 535 2HG2 VAL 535 -1.841 -5.230 -9.253 45 H ALA 536 H ALA 536 2.209 -3.391 -8.725 46 HA ALA 536 HA ALA 536 4.834 -4.091 -9.947 47 HB1 ALA 536 3HB ALA 536 3.238 -1.496 -10.356 48 HB2 ALA 536 1HB ALA 536 4.890 -1.797 -10.940 49 HB3 ALA 536 2HB ALA 536 3.521 -2.722 -11.599 50 H ARG 537 H ARG 537 6.502 -3.441 -8.799 51 HA ARG 537 HA ARG 537 6.199 -1.506 -6.536 52 HB2 ARG 537 2HB ARG 537 7.655 -4.213 -6.306 53 HB3 ARG 537 HB3 ARG 537 7.689 -2.900 -5.140 54 HG2 ARG 537 2HG ARG 537 6.074 -4.195 -4.137 55 HG3 ARG 537 HG3 ARG 537 5.055 -3.156 -5.108 56 HD2 ARG 537 2HD ARG 537 4.251 -5.432 -5.231 57 HD3 ARG 537 HD3 ARG 537 4.812 -4.959 -6.826 58 HE ARG 537 HE ARG 537 6.933 -6.246 -5.382 59 HH11 ARG 537 1HH1 ARG 537 3.839 -7.147 -6.893 60 HH12 ARG 537 2HH1 ARG 537 4.406 -8.738 -7.289 61 HH21 ARG 537 1HH2 ARG 537 7.565 -8.325 -5.919 62 HH22 ARG 537 2HH2 ARG 537 6.455 -9.402 -6.711 63 H LYS 538 H LYS 538 8.560 -3.570 -8.238 64 HA LYS 538 HA LYS 538 10.800 -1.951 -7.969 65 HB2 LYS 538 2HB LYS 538 11.850 -3.293 -9.690 66 HB3 LYS 538 HB3 LYS 538 10.949 -4.286 -8.563 67 HG2 LYS 538 2HG LYS 538 9.053 -4.432 -10.251 68 HG3 LYS 538 HG3 LYS 538 10.049 -3.520 -11.392 69 HD2 LYS 538 2HD LYS 538 11.819 -5.295 -11.297 70 HD3 LYS 538 HD3 LYS 538 10.854 -6.187 -10.136 71 HE2 LYS 538 2HE LYS 538 10.495 -7.210 -12.317 72 HE3 LYS 538 HE3 LYS 538 8.988 -6.391 -11.876 73 HZ1 LYS 538 3HZ LYS 538 9.643 -5.927 -14.183 74 HZ2 LYS 538 1HZ LYS 538 11.073 -5.282 -13.720 75 HZ3 LYS 538 2HZ LYS 538 9.665 -4.534 -13.334 76 H LEU 539 H LEU 539 11.574 -0.192 -8.838 77 HA LEU 539 HA LEU 539 11.756 1.773 -9.955 78 HB2 LEU 539 2HB LEU 539 10.583 0.340 -12.394 79 HB3 LEU 539 HB3 LEU 539 11.560 1.785 -12.395 80 HG LEU 539 HG LEU 539 12.565 -0.982 -11.541 81 HD11 LEU 539 1HD1 LEU 539 13.116 0.623 -14.086 82 HD12 LEU 539 2HD1 LEU 539 12.102 -0.827 -13.976 83 HD13 LEU 539 3HD1 LEU 539 13.838 -0.934 -13.658 84 HD21 LEU 539 3HD2 LEU 539 13.818 0.792 -10.343 85 HD22 LEU 539 1HD2 LEU 539 14.066 1.673 -11.858 86 HD23 LEU 539 2HD2 LEU 539 14.832 0.095 -11.603 87 H ASP 540 H ASP 540 9.198 1.114 -8.559 88 HA ASP 540 HA ASP 540 7.256 2.784 -10.091 89 HB2 ASP 540 2HB ASP 540 7.114 0.023 -9.556 90 HB3 ASP 540 HB3 ASP 540 6.088 0.640 -8.317 91 H ARG 541 H ARG 541 6.867 1.470 -6.847 92 HA ARG 541 HA ARG 541 6.334 4.250 -5.840 93 HB2 ARG 541 2HB ARG 541 4.837 1.656 -5.629 94 HB3 ARG 541 HB3 ARG 541 4.910 2.642 -4.184 95 HG2 ARG 541 2HG ARG 541 2.930 3.289 -5.221 96 HG3 ARG 541 HG3 ARG 541 4.033 4.605 -5.559 97 HD2 ARG 541 2HD ARG 541 4.397 3.705 -7.877 98 HD3 ARG 541 HD3 ARG 541 3.378 2.310 -7.488 99 HE ARG 541 HE ARG 541 2.009 4.826 -7.017 100 HH11 ARG 541 1HH1 ARG 541 2.873 2.643 -9.675 101 HH12 ARG 541 2HH1 ARG 541 1.515 3.166 -10.644 102 HH21 ARG 541 1HH2 ARG 541 0.293 5.445 -8.322 103 HH22 ARG 541 2HH2 ARG 541 0.094 4.727 -9.893 104 H TYR 542 H TYR 542 7.426 0.966 -4.792 105 HA TYR 542 HA TYR 542 8.503 1.823 -2.299 106 HB2 TYR 542 2HB TYR 542 9.044 -0.342 -2.080 107 HB3 TYR 542 HB3 TYR 542 8.171 -0.593 -3.576 108 HD1 TYR 542 HD2 TYR 542 9.909 0.179 -5.714 109 HD2 TYR 542 HD1 TYR 542 10.960 -1.689 -1.982 110 HE1 TYR 542 HE2 TYR 542 11.970 -0.630 -6.740 111 HE2 TYR 542 HE1 TYR 542 13.052 -2.561 -3.012 112 HH TYR 542 HH TYR 542 13.940 -1.853 -6.426 113 H SER 543 H SER 543 9.658 2.358 -5.456 114 HA SER 543 HA SER 543 12.393 3.041 -5.120 115 HB2 SER 543 2HB SER 543 10.079 3.878 -6.957 116 HB3 SER 543 HB3 SER 543 11.664 4.594 -7.123 117 HG SER 543 HG SER 543 12.523 2.516 -7.545 118 H GLU 544 H GLU 544 9.417 5.105 -4.931 119 HA GLU 544 HA GLU 544 11.090 7.465 -4.348 120 HB2 GLU 544 2HB GLU 544 8.989 8.690 -4.121 121 HB3 GLU 544 HB3 GLU 544 9.242 7.942 -5.707 122 HG2 GLU 544 2HG GLU 544 7.628 6.187 -5.190 123 HG3 GLU 544 HG3 GLU 544 7.442 6.743 -3.535 124 H TYR 545 H TYR 545 8.828 5.382 -2.585 125 HA TYR 545 HA TYR 545 9.090 6.854 -0.099 126 HB2 TYR 545 2HB TYR 545 8.280 3.933 -0.528 127 HB3 TYR 545 HB3 TYR 545 8.024 4.858 0.937 128 HD1 TYR 545 HD1 TYR 545 6.746 7.265 0.479 129 HD2 TYR 545 HD2 TYR 545 6.431 3.699 -1.906 130 HE1 TYR 545 HE1 TYR 545 4.625 8.114 -0.499 131 HE2 TYR 545 HE2 TYR 545 4.398 4.596 -2.995 132 HH TYR 545 HH TYR 545 2.849 6.290 -3.038 133 H GLY 546 H GLY 546 10.656 3.910 -1.375 134 HA2 GLY 546 2HA GLY 546 12.288 3.333 0.805 135 HA3 GLY 546 HA3 GLY 546 12.682 2.909 -0.863 136 H ALA 547 H ALA 547 12.922 5.587 -1.832 137 HA ALA 547 HA ALA 547 15.627 6.116 -0.981 138 HB1 ALA 547 3HB ALA 547 15.600 7.750 -2.893 139 HB2 ALA 547 1HB ALA 547 14.941 6.174 -3.389 140 HB3 ALA 547 2HB ALA 547 13.845 7.521 -3.064 141 H ALA 548 H ALA 548 12.531 7.399 -0.143 142 HA ALA 548 HA ALA 548 13.653 9.833 1.145 143 HB1 ALA 548 3HB ALA 548 10.784 8.762 0.849 144 HB2 ALA 548 1HB ALA 548 11.232 10.325 1.527 145 HB3 ALA 548 2HB ALA 548 11.525 9.984 -0.184 146 H VAL 549 H VAL 549 12.806 6.625 1.951 147 HA VAL 549 HA VAL 549 12.609 7.314 4.848 148 HB VAL 549 HB VAL 549 11.478 4.943 3.277 149 HG11 VAL 549 1HG1 VAL 549 12.046 4.105 5.515 150 HG12 VAL 549 2HG1 VAL 549 11.266 5.493 6.295 151 HG13 VAL 549 3HG1 VAL 549 10.310 4.298 5.405 152 HG21 VAL 549 3HG2 VAL 549 9.265 5.901 3.845 153 HG22 VAL 549 1HG2 VAL 549 10.026 7.208 4.771 154 HG23 VAL 549 2HG2 VAL 549 10.212 7.137 3.020 155 H LEU 550 H LEU 550 14.241 5.166 2.561 156 HA LEU 550 HA LEU 550 15.692 3.825 4.761 157 HB2 LEU 550 2HB LEU 550 15.905 3.109 1.815 158 HB3 LEU 550 HB3 LEU 550 16.229 2.090 3.192 159 HG LEU 550 HG LEU 550 13.456 3.114 2.427 160 HD11 LEU 550 1HD1 LEU 550 14.400 1.702 0.623 161 HD12 LEU 550 2HD1 LEU 550 13.034 0.912 1.433 162 HD13 LEU 550 3HD1 LEU 550 14.704 0.406 1.795 163 HD21 LEU 550 3HD2 LEU 550 12.574 1.379 3.883 164 HD22 LEU 550 1HD2 LEU 550 13.622 2.477 4.793 165 HD23 LEU 550 2HD2 LEU 550 14.227 0.875 4.332 166 H PHE 551 H PHE 551 16.226 5.482 1.681 167 HA PHE 551 HA PHE 551 19.126 5.382 1.902 168 HB2 PHE 551 2HB PHE 551 17.801 5.368 -0.252 169 HB3 PHE 551 HB3 PHE 551 17.509 7.084 -0.010 170 HD1 PHE 551 HD1 PHE 551 20.184 4.528 -0.536 171 HD2 PHE 551 HD2 PHE 551 19.174 8.726 -0.588 172 HE1 PHE 551 HE1 PHE 551 22.320 5.018 -1.686 173 HE2 PHE 551 HE2 PHE 551 21.312 9.222 -1.749 174 HZ PHE 551 HZ PHE 551 22.888 7.371 -2.305 Start of MODEL 2 1 H1 LEU 532 H1 LEU 532 1.122 -2.208 -0.555 2 H2 LEU 532 H2 LEU 532 0.074 -0.986 -0.590 3 H3 LEU 532 H3 LEU 532 1.521 -0.779 0.130 4 HA LEU 532 HA LEU 532 1.559 0.352 -2.023 5 HB2 LEU 532 2HB LEU 532 3.496 -1.348 -1.004 6 HB3 LEU 532 HB3 LEU 532 3.214 -2.159 -2.517 7 HG LEU 532 HG LEU 532 3.715 0.100 -3.682 8 HD11 LEU 532 1HD1 LEU 532 5.094 1.697 -2.293 9 HD12 LEU 532 2HD1 LEU 532 4.628 0.809 -0.834 10 HD13 LEU 532 3HD1 LEU 532 3.405 1.672 -1.786 11 HD21 LEU 532 3HD2 LEU 532 6.150 -0.163 -3.451 12 HD22 LEU 532 1HD2 LEU 532 5.389 -1.746 -3.549 13 HD23 LEU 532 2HD2 LEU 532 5.949 -1.126 -1.986 14 H VAL 533 H VAL 533 1.979 -0.250 -4.519 15 HA VAL 533 HA VAL 533 -0.450 -1.461 -5.576 16 HB VAL 533 HB VAL 533 2.069 -0.638 -7.081 17 HG11 VAL 533 1HG1 VAL 533 0.844 -2.178 -8.495 18 HG12 VAL 533 2HG1 VAL 533 -0.714 -1.446 -8.071 19 HG13 VAL 533 3HG1 VAL 533 0.455 -0.562 -9.069 20 HG21 VAL 533 3HG2 VAL 533 0.931 1.308 -5.923 21 HG22 VAL 533 1HG2 VAL 533 0.772 1.412 -7.682 22 HG23 VAL 533 2HG2 VAL 533 -0.593 0.869 -6.689 23 H ARG 534 H ARG 534 -0.645 -3.315 -6.739 24 HA ARG 534 HA ARG 534 0.889 -5.559 -5.629 25 HB2 ARG 534 2HB ARG 534 -1.686 -5.503 -7.300 26 HB3 ARG 534 HB3 ARG 534 -0.929 -6.943 -6.657 27 HG2 ARG 534 2HG ARG 534 -2.640 -6.470 -5.153 28 HG3 ARG 534 HG3 ARG 534 -1.180 -5.992 -4.308 29 HD2 ARG 534 2HD ARG 534 -1.695 -3.607 -4.682 30 HD3 ARG 534 HD3 ARG 534 -2.981 -4.014 -5.822 31 HE ARG 534 HE ARG 534 -3.511 -5.266 -3.311 32 HH11 ARG 534 1HH1 ARG 534 -3.549 -2.005 -4.687 33 HH12 ARG 534 2HH1 ARG 534 -4.729 -1.434 -3.548 34 HH21 ARG 534 1HH2 ARG 534 -5.041 -4.468 -1.874 35 HH22 ARG 534 2HH2 ARG 534 -5.567 -2.819 -1.992 36 H VAL 535 H VAL 535 -0.190 -4.607 -8.877 37 HA VAL 535 HA VAL 535 1.297 -6.629 -10.236 38 HB VAL 535 HB VAL 535 0.613 -5.520 -12.344 39 HG11 VAL 535 1HG1 VAL 535 -0.983 -7.016 -11.153 40 HG12 VAL 535 2HG1 VAL 535 -1.692 -5.622 -10.323 41 HG13 VAL 535 3HG1 VAL 535 -1.800 -5.770 -12.083 42 HG21 VAL 535 3HG2 VAL 535 -0.756 -3.454 -12.342 43 HG22 VAL 535 1HG2 VAL 535 -0.547 -3.260 -10.599 44 HG23 VAL 535 2HG2 VAL 535 0.842 -3.115 -11.691 45 H ALA 536 H ALA 536 2.394 -3.510 -9.150 46 HA ALA 536 HA ALA 536 5.021 -3.976 -10.362 47 HB1 ALA 536 3HB ALA 536 5.055 -1.679 -11.321 48 HB2 ALA 536 1HB ALA 536 3.765 -2.611 -12.082 49 HB3 ALA 536 2HB ALA 536 3.368 -1.408 -10.841 50 H ARG 537 H ARG 537 6.604 -3.154 -9.182 51 HA ARG 537 HA ARG 537 6.106 -1.365 -6.851 52 HB2 ARG 537 2HB ARG 537 7.547 -4.084 -6.629 53 HB3 ARG 537 HB3 ARG 537 7.579 -2.839 -5.435 54 HG2 ARG 537 2HG ARG 537 5.885 -4.068 -4.516 55 HG3 ARG 537 HG3 ARG 537 4.911 -3.021 -5.526 56 HD2 ARG 537 2HD ARG 537 4.108 -5.297 -5.707 57 HD3 ARG 537 HD3 ARG 537 4.795 -4.855 -7.269 58 HE ARG 537 HE ARG 537 6.801 -6.114 -5.645 59 HH11 ARG 537 1HH1 ARG 537 3.851 -7.043 -7.399 60 HH12 ARG 537 2HH1 ARG 537 4.450 -8.641 -7.697 61 HH21 ARG 537 1HH2 ARG 537 7.493 -8.190 -6.104 62 HH22 ARG 537 2HH2 ARG 537 6.450 -9.289 -6.953 63 H LYS 538 H LYS 538 8.551 -3.293 -8.578 64 HA LYS 538 HA LYS 538 10.711 -1.552 -7.973 65 HB2 LYS 538 2HB LYS 538 10.458 -3.811 -10.004 66 HB3 LYS 538 HB3 LYS 538 11.959 -2.974 -9.662 67 HG2 LYS 538 2HG LYS 538 11.799 -3.609 -7.242 68 HG3 LYS 538 HG3 LYS 538 10.349 -4.550 -7.587 69 HD2 LYS 538 2HD LYS 538 11.652 -5.976 -9.181 70 HD3 LYS 538 HD3 LYS 538 13.099 -5.018 -8.861 71 HE2 LYS 538 2HE LYS 538 13.025 -5.691 -6.429 72 HE3 LYS 538 HE3 LYS 538 11.580 -6.661 -6.743 73 HZ1 LYS 538 3HZ LYS 538 12.906 -8.013 -8.304 74 HZ2 LYS 538 1HZ LYS 538 13.603 -8.023 -6.825 75 HZ3 LYS 538 2HZ LYS 538 14.244 -7.113 -8.015 76 H LEU 539 H LEU 539 11.581 0.114 -8.914 77 HA LEU 539 HA LEU 539 11.825 1.986 -10.141 78 HB2 LEU 539 2HB LEU 539 10.829 0.421 -12.572 79 HB3 LEU 539 HB3 LEU 539 11.757 1.913 -12.596 80 HG LEU 539 HG LEU 539 12.793 -0.788 -11.571 81 HD11 LEU 539 1HD1 LEU 539 13.399 0.703 -14.171 82 HD12 LEU 539 2HD1 LEU 539 12.429 -0.770 -14.016 83 HD13 LEU 539 3HD1 LEU 539 14.147 -0.815 -13.639 84 HD21 LEU 539 3HD2 LEU 539 15.037 0.344 -11.580 85 HD22 LEU 539 1HD2 LEU 539 13.948 1.090 -10.421 86 HD23 LEU 539 2HD2 LEU 539 14.265 1.885 -11.975 87 H ASP 540 H ASP 540 9.364 1.391 -8.762 88 HA ASP 540 HA ASP 540 7.357 2.990 -10.303 89 HB2 ASP 540 2HB ASP 540 7.357 0.104 -9.621 90 HB3 ASP 540 HB3 ASP 540 5.903 0.870 -9.025 91 H ARG 541 H ARG 541 7.483 1.341 -7.084 92 HA ARG 541 HA ARG 541 6.354 3.851 -5.882 93 HB2 ARG 541 2HB ARG 541 5.348 0.980 -5.646 94 HB3 ARG 541 HB3 ARG 541 4.878 2.242 -4.533 95 HG2 ARG 541 2HG ARG 541 4.313 2.229 -7.535 96 HG3 ARG 541 HG3 ARG 541 3.168 1.940 -6.236 97 HD2 ARG 541 2HD ARG 541 3.652 4.333 -5.397 98 HD3 ARG 541 HD3 ARG 541 4.564 4.570 -6.894 99 HE ARG 541 HE ARG 541 1.922 3.584 -7.455 100 HH11 ARG 541 1HH1 ARG 541 3.687 6.575 -6.631 101 HH12 ARG 541 2HH1 ARG 541 2.415 7.583 -7.246 102 HH21 ARG 541 1HH2 ARG 541 0.354 4.965 -8.271 103 HH22 ARG 541 2HH2 ARG 541 0.570 6.686 -8.185 104 H TYR 542 H TYR 542 7.669 0.654 -4.901 105 HA TYR 542 HA TYR 542 8.594 1.565 -2.377 106 HB2 TYR 542 2HB TYR 542 9.254 -0.543 -2.121 107 HB3 TYR 542 HB3 TYR 542 8.432 -0.849 -3.620 108 HD1 TYR 542 HD2 TYR 542 10.118 -0.059 -5.749 109 HD2 TYR 542 HD1 TYR 542 11.278 -1.777 -1.974 110 HE1 TYR 542 HE2 TYR 542 12.198 -0.815 -6.760 111 HE2 TYR 542 HE1 TYR 542 13.389 -2.582 -2.994 112 HH TYR 542 HH TYR 542 14.691 -2.672 -4.920 113 H SER 543 H SER 543 9.781 2.153 -5.457 114 HA SER 543 HA SER 543 12.467 3.021 -5.123 115 HB2 SER 543 2HB SER 543 10.143 3.733 -6.996 116 HB3 SER 543 HB3 SER 543 11.723 4.430 -7.188 117 HG SER 543 HG SER 543 12.568 2.327 -7.545 118 H GLU 544 H GLU 544 9.372 4.913 -5.115 119 HA GLU 544 HA GLU 544 10.848 7.372 -4.626 120 HB2 GLU 544 2HB GLU 544 8.636 8.424 -4.439 121 HB3 GLU 544 HB3 GLU 544 8.945 7.619 -5.996 122 HG2 GLU 544 2HG GLU 544 7.503 5.749 -5.364 123 HG3 GLU 544 HG3 GLU 544 7.288 6.379 -3.739 124 H TYR 545 H TYR 545 8.806 5.183 -2.734 125 HA TYR 545 HA TYR 545 8.951 6.832 -0.322 126 HB2 TYR 545 2HB TYR 545 8.283 3.851 -0.575 127 HB3 TYR 545 HB3 TYR 545 7.910 4.885 0.793 128 HD1 TYR 545 HD1 TYR 545 6.508 7.190 -0.017 129 HD2 TYR 545 HD2 TYR 545 6.541 3.346 -1.950 130 HE1 TYR 545 HE1 TYR 545 4.412 7.774 -1.211 131 HE2 TYR 545 HE2 TYR 545 4.487 3.933 -3.193 132 HH TYR 545 HH TYR 545 2.815 7.096 -2.737 133 H GLY 546 H GLY 546 10.597 3.827 -1.411 134 HA2 GLY 546 2HA GLY 546 12.180 3.420 0.816 135 HA3 GLY 546 HA3 GLY 546 12.645 2.918 -0.818 136 H ALA 547 H ALA 547 12.862 5.572 -1.889 137 HA ALA 547 HA ALA 547 15.556 6.176 -1.006 138 HB1 ALA 547 3HB ALA 547 14.914 6.151 -3.435 139 HB2 ALA 547 1HB ALA 547 13.793 7.496 -3.157 140 HB3 ALA 547 2HB ALA 547 15.535 7.734 -2.974 141 H ALA 548 H ALA 548 12.440 7.388 -0.219 142 HA ALA 548 HA ALA 548 13.505 9.877 1.032 143 HB1 ALA 548 3HB ALA 548 10.646 8.801 0.689 144 HB2 ALA 548 1HB ALA 548 11.084 10.412 1.276 145 HB3 ALA 548 2HB ALA 548 11.419 9.971 -0.399 146 H VAL 549 H VAL 549 12.670 6.672 1.854 147 HA VAL 549 HA VAL 549 12.343 7.392 4.734 148 HB VAL 549 HB VAL 549 11.323 5.006 3.118 149 HG11 VAL 549 1HG1 VAL 549 10.115 4.295 5.189 150 HG12 VAL 549 2HG1 VAL 549 11.853 4.160 5.383 151 HG13 VAL 549 3HG1 VAL 549 10.999 5.526 6.118 152 HG21 VAL 549 3HG2 VAL 549 9.779 7.231 4.582 153 HG22 VAL 549 1HG2 VAL 549 10.017 7.170 2.836 154 HG23 VAL 549 2HG2 VAL 549 9.076 5.912 3.639 155 H LEU 550 H LEU 550 14.118 5.278 2.542 156 HA LEU 550 HA LEU 550 15.543 4.000 4.799 157 HB2 LEU 550 2HB LEU 550 15.834 3.238 1.871 158 HB3 LEU 550 HB3 LEU 550 16.150 2.246 3.268 159 HG LEU 550 HG LEU 550 13.371 3.198 2.430 160 HD11 LEU 550 1HD1 LEU 550 13.014 0.972 1.477 161 HD12 LEU 550 2HD1 LEU 550 14.676 0.500 1.867 162 HD13 LEU 550 3HD1 LEU 550 14.373 1.771 0.674 163 HD21 LEU 550 3HD2 LEU 550 12.511 1.466 3.920 164 HD22 LEU 550 1HD2 LEU 550 13.531 2.609 4.817 165 HD23 LEU 550 2HD2 LEU 550 14.166 1.004 4.373 166 H PHE 551 H PHE 551 16.086 5.625 1.705 167 HA PHE 551 HA PHE 551 19.002 5.634 2.013 168 HB2 PHE 551 2HB PHE 551 17.724 5.504 -0.179 169 HB3 PHE 551 HB3 PHE 551 17.345 7.202 0.003 170 HD1 PHE 551 HD2 PHE 551 20.133 4.757 -0.391 171 HD2 PHE 551 HD1 PHE 551 18.965 8.912 -0.565 172 HE1 PHE 551 HE2 PHE 551 22.292 5.330 -1.491 173 HE2 PHE 551 HE1 PHE 551 21.115 9.466 -1.664 174 HZ PHE 551 HZ PHE 551 22.784 7.681 -2.134 Start of MODEL 3 1 H1 LEU 532 H1 LEU 532 0.150 2.180 -0.680 2 H2 LEU 532 H2 LEU 532 1.480 2.276 0.246 3 H3 LEU 532 H3 LEU 532 0.657 0.872 0.117 4 HA LEU 532 HA LEU 532 2.095 2.181 -2.133 5 HB2 LEU 532 2HB LEU 532 3.354 1.053 -0.090 6 HB3 LEU 532 HB3 LEU 532 2.926 -0.473 -0.816 7 HG LEU 532 HG LEU 532 4.462 1.731 -2.301 8 HD11 LEU 532 1HD1 LEU 532 6.563 0.599 -1.602 9 HD12 LEU 532 2HD1 LEU 532 5.632 -0.501 -0.575 10 HD13 LEU 532 3HD1 LEU 532 5.686 1.235 -0.221 11 HD21 LEU 532 3HD2 LEU 532 5.433 -0.248 -3.574 12 HD22 LEU 532 1HD2 LEU 532 3.705 -0.057 -3.836 13 HD23 LEU 532 2HD2 LEU 532 4.295 -1.303 -2.724 14 H VAL 533 H VAL 533 1.813 1.271 -4.173 15 HA VAL 533 HA VAL 533 -0.585 -0.149 -4.736 16 HB VAL 533 HB VAL 533 1.842 0.259 -6.532 17 HG11 VAL 533 1HG1 VAL 533 -1.019 -0.617 -7.211 18 HG12 VAL 533 2HG1 VAL 533 0.117 0.012 -8.428 19 HG13 VAL 533 3HG1 VAL 533 0.480 -1.480 -7.576 20 HG21 VAL 533 3HG2 VAL 533 -0.761 1.881 -6.319 21 HG22 VAL 533 1HG2 VAL 533 0.814 2.443 -5.747 22 HG23 VAL 533 2HG2 VAL 533 0.549 2.185 -7.471 23 H ARG 534 H ARG 534 -0.976 -2.146 -5.502 24 HA ARG 534 HA ARG 534 0.649 -4.305 -4.288 25 HB2 ARG 534 2HB ARG 534 -2.172 -4.443 -5.466 26 HB3 ARG 534 HB3 ARG 534 -1.341 -5.683 -4.552 27 HG2 ARG 534 2HG ARG 534 -2.555 -4.798 -2.816 28 HG3 ARG 534 HG3 ARG 534 -1.124 -3.801 -2.677 29 HD2 ARG 534 2HD ARG 534 -3.070 -2.367 -2.486 30 HD3 ARG 534 HD3 ARG 534 -2.348 -1.990 -4.041 31 HE ARG 534 HE ARG 534 -4.329 -4.064 -4.325 32 HH11 ARG 534 1HH1 ARG 534 -4.191 -0.560 -3.770 33 HH12 ARG 534 2HH1 ARG 534 -5.757 -0.305 -4.489 34 HH21 ARG 534 1HH2 ARG 534 -6.345 -3.637 -5.226 35 HH22 ARG 534 2HH2 ARG 534 -6.946 -2.012 -5.277 36 H VAL 535 H VAL 535 -0.910 -3.652 -7.420 37 HA VAL 535 HA VAL 535 0.036 -5.936 -8.794 38 HB VAL 535 HB VAL 535 -0.771 -3.217 -9.938 39 HG11 VAL 535 1HG1 VAL 535 0.416 -4.474 -11.706 40 HG12 VAL 535 2HG1 VAL 535 -0.535 -5.932 -11.361 41 HG13 VAL 535 3HG1 VAL 535 -1.317 -4.492 -12.045 42 HG21 VAL 535 3HG2 VAL 535 -3.001 -4.306 -10.292 43 HG22 VAL 535 1HG2 VAL 535 -2.422 -5.755 -9.469 44 HG23 VAL 535 2HG2 VAL 535 -2.593 -4.225 -8.583 45 H ALA 536 H ALA 536 1.563 -2.734 -8.379 46 HA ALA 536 HA ALA 536 4.086 -3.768 -9.570 47 HB1 ALA 536 3HB ALA 536 2.738 -1.063 -10.165 48 HB2 ALA 536 1HB ALA 536 4.311 -1.585 -10.775 49 HB3 ALA 536 2HB ALA 536 2.834 -2.420 -11.299 50 H ARG 537 H ARG 537 5.787 -3.294 -8.434 51 HA ARG 537 HA ARG 537 5.768 -1.105 -6.393 52 HB2 ARG 537 2HB ARG 537 6.919 -3.937 -5.941 53 HB3 ARG 537 HB3 ARG 537 7.156 -2.560 -4.900 54 HG2 ARG 537 2HG ARG 537 5.404 -3.485 -3.753 55 HG3 ARG 537 HG3 ARG 537 4.494 -2.462 -4.850 56 HD2 ARG 537 2HD ARG 537 3.440 -4.642 -4.706 57 HD3 ARG 537 HD3 ARG 537 4.052 -4.445 -6.334 58 HE ARG 537 HE ARG 537 6.027 -5.744 -4.692 59 HH11 ARG 537 1HH1 ARG 537 2.885 -6.541 -6.143 60 HH12 ARG 537 2HH1 ARG 537 3.295 -8.231 -6.260 61 HH21 ARG 537 1HH2 ARG 537 6.451 -7.922 -4.869 62 HH22 ARG 537 2HH2 ARG 537 5.253 -8.992 -5.519 63 H LYS 538 H LYS 538 7.788 -3.533 -8.041 64 HA LYS 538 HA LYS 538 10.256 -2.234 -7.897 65 HB2 LYS 538 2HB LYS 538 11.012 -3.777 -9.617 66 HB3 LYS 538 HB3 LYS 538 10.013 -4.587 -8.429 67 HG2 LYS 538 2HG LYS 538 8.045 -4.454 -10.049 68 HG3 LYS 538 HG3 LYS 538 9.131 -3.754 -11.252 69 HD2 LYS 538 2HD LYS 538 10.579 -5.779 -11.145 70 HD3 LYS 538 HD3 LYS 538 9.501 -6.502 -9.958 71 HE2 LYS 538 2HE LYS 538 7.599 -6.437 -11.622 72 HE3 LYS 538 HE3 LYS 538 8.679 -5.710 -12.821 73 HZ1 LYS 538 3HZ LYS 538 10.058 -7.715 -12.744 74 HZ2 LYS 538 1HZ LYS 538 8.514 -8.136 -13.089 75 HZ3 LYS 538 2HZ LYS 538 9.122 -8.389 -11.593 76 H LEU 539 H LEU 539 11.164 -0.573 -8.792 77 HA LEU 539 HA LEU 539 11.517 1.345 -9.946 78 HB2 LEU 539 2HB LEU 539 10.509 -0.382 -12.279 79 HB3 LEU 539 HB3 LEU 539 11.161 1.219 -12.476 80 HG LEU 539 HG LEU 539 13.335 0.472 -11.421 81 HD11 LEU 539 1HD1 LEU 539 13.821 -2.031 -11.557 82 HD12 LEU 539 2HD1 LEU 539 12.075 -2.310 -11.703 83 HD13 LEU 539 3HD1 LEU 539 12.761 -1.587 -10.233 84 HD21 LEU 539 3HD2 LEU 539 13.041 0.729 -13.874 85 HD22 LEU 539 1HD2 LEU 539 12.439 -0.940 -13.983 86 HD23 LEU 539 2HD2 LEU 539 14.122 -0.610 -13.505 87 H ASP 540 H ASP 540 9.014 1.097 -8.559 88 HA ASP 540 HA ASP 540 7.216 2.916 -10.108 89 HB2 ASP 540 2HB ASP 540 6.734 0.131 -9.255 90 HB3 ASP 540 HB3 ASP 540 5.577 1.141 -8.489 91 H ARG 541 H ARG 541 7.063 1.469 -6.870 92 HA ARG 541 HA ARG 541 6.379 4.213 -5.803 93 HB2 ARG 541 2HB ARG 541 4.922 1.559 -5.732 94 HB3 ARG 541 HB3 ARG 541 4.926 2.520 -4.276 95 HG2 ARG 541 2HG ARG 541 2.982 3.185 -5.354 96 HG3 ARG 541 HG3 ARG 541 4.087 4.517 -5.554 97 HD2 ARG 541 2HD ARG 541 4.545 3.796 -7.917 98 HD3 ARG 541 HD3 ARG 541 3.474 2.408 -7.704 99 HE ARG 541 HE ARG 541 2.154 4.872 -6.992 100 HH11 ARG 541 1HH1 ARG 541 3.113 3.116 -9.956 101 HH12 ARG 541 2HH1 ARG 541 1.817 3.849 -10.854 102 HH21 ARG 541 1HH2 ARG 541 0.563 5.757 -8.250 103 HH22 ARG 541 2HH2 ARG 541 0.436 5.347 -9.934 104 H TYR 542 H TYR 542 7.405 0.929 -4.711 105 HA TYR 542 HA TYR 542 8.523 1.807 -2.245 106 HB2 TYR 542 2HB TYR 542 9.082 -0.339 -1.976 107 HB3 TYR 542 HB3 TYR 542 8.072 -0.614 -3.362 108 HD1 TYR 542 HD2 TYR 542 9.769 0.115 -5.652 109 HD2 TYR 542 HD1 TYR 542 10.835 -1.916 -2.009 110 HE1 TYR 542 HE2 TYR 542 11.647 -0.942 -6.817 111 HE2 TYR 542 HE1 TYR 542 12.725 -3.014 -3.181 112 HH TYR 542 HH TYR 542 13.857 -3.275 -5.190 113 H SER 543 H SER 543 9.671 2.256 -5.419 114 HA SER 543 HA SER 543 12.380 2.986 -5.124 115 HB2 SER 543 2HB SER 543 10.028 3.880 -6.883 116 HB3 SER 543 HB3 SER 543 11.622 4.524 -7.113 117 HG SER 543 HG SER 543 12.375 2.418 -7.600 118 H GLU 544 H GLU 544 9.437 5.116 -4.989 119 HA GLU 544 HA GLU 544 11.122 7.405 -4.289 120 HB2 GLU 544 2HB GLU 544 9.001 8.635 -4.063 121 HB3 GLU 544 HB3 GLU 544 9.290 7.937 -5.667 122 HG2 GLU 544 2HG GLU 544 7.676 6.134 -5.209 123 HG3 GLU 544 HG3 GLU 544 7.462 6.688 -3.550 124 H TYR 545 H TYR 545 8.814 5.311 -2.565 125 HA TYR 545 HA TYR 545 9.055 6.769 -0.068 126 HB2 TYR 545 2HB TYR 545 8.300 3.835 -0.494 127 HB3 TYR 545 HB3 TYR 545 8.015 4.762 0.963 128 HD1 TYR 545 HD1 TYR 545 6.684 7.122 0.487 129 HD2 TYR 545 HD2 TYR 545 6.480 3.548 -1.888 130 HE1 TYR 545 HE1 TYR 545 4.566 7.937 -0.534 131 HE2 TYR 545 HE2 TYR 545 4.429 4.398 -3.006 132 HH TYR 545 HH TYR 545 2.909 7.527 -2.099 133 H GLY 546 H GLY 546 10.686 3.880 -1.374 134 HA2 GLY 546 2HA GLY 546 12.375 3.353 0.780 135 HA3 GLY 546 HA3 GLY 546 12.771 2.984 -0.903 136 H ALA 547 H ALA 547 12.865 5.625 -1.862 137 HA ALA 547 HA ALA 547 15.531 6.368 -1.024 138 HB1 ALA 547 3HB ALA 547 15.341 8.001 -2.947 139 HB2 ALA 547 1HB ALA 547 14.806 6.391 -3.438 140 HB3 ALA 547 2HB ALA 547 13.608 7.644 -3.076 141 H ALA 548 H ALA 548 12.363 7.441 -0.140 142 HA ALA 548 HA ALA 548 13.347 9.927 1.145 143 HB1 ALA 548 3HB ALA 548 10.540 8.702 0.941 144 HB2 ALA 548 1HB ALA 548 10.931 10.319 1.569 145 HB3 ALA 548 2HB ALA 548 11.193 9.939 -0.144 146 H VAL 549 H VAL 549 12.723 6.666 1.949 147 HA VAL 549 HA VAL 549 12.536 7.321 4.850 148 HB VAL 549 HB VAL 549 11.534 4.897 3.286 149 HG11 VAL 549 1HG1 VAL 549 12.224 4.078 5.525 150 HG12 VAL 549 2HG1 VAL 549 11.329 5.402 6.302 151 HG13 VAL 549 3HG1 VAL 549 10.466 4.136 5.413 152 HG21 VAL 549 3HG2 VAL 549 9.277 5.706 3.933 153 HG22 VAL 549 1HG2 VAL 549 9.977 7.049 4.844 154 HG23 VAL 549 2HG2 VAL 549 10.112 7.003 3.086 155 H LEU 550 H LEU 550 14.270 5.311 2.529 156 HA LEU 550 HA LEU 550 15.837 4.044 4.697 157 HB2 LEU 550 2HB LEU 550 16.037 3.356 1.739 158 HB3 LEU 550 HB3 LEU 550 16.444 2.350 3.114 159 HG LEU 550 HG LEU 550 13.609 3.206 2.389 160 HD11 LEU 550 1HD1 LEU 550 15.015 0.586 1.697 161 HD12 LEU 550 2HD1 LEU 550 14.603 1.870 0.556 162 HD13 LEU 550 3HD1 LEU 550 13.312 0.983 1.375 163 HD21 LEU 550 3HD2 LEU 550 12.847 1.424 3.837 164 HD22 LEU 550 1HD2 LEU 550 13.867 2.557 4.740 165 HD23 LEU 550 2HD2 LEU 550 14.529 0.985 4.235 166 H PHE 551 H PHE 551 16.214 5.744 1.614 167 HA PHE 551 HA PHE 551 19.125 5.835 1.789 168 HB2 PHE 551 2HB PHE 551 17.770 5.744 -0.333 169 HB3 PHE 551 HB3 PHE 551 17.328 7.419 -0.062 170 HD1 PHE 551 HD1 PHE 551 20.221 5.125 -0.650 171 HD2 PHE 551 HD2 PHE 551 18.806 9.208 -0.707 172 HE1 PHE 551 HE1 PHE 551 22.299 5.829 -1.810 173 HE2 PHE 551 HE2 PHE 551 20.889 9.911 -1.866 174 HZ PHE 551 HZ PHE 551 22.633 8.226 -2.430 Start of MODEL 4 1 H1 LEU 532 H1 LEU 532 1.332 -0.638 0.133 2 H2 LEU 532 H2 LEU 532 0.773 -1.971 -0.629 3 H3 LEU 532 H3 LEU 532 -0.142 -0.632 -0.554 4 HA LEU 532 HA LEU 532 1.402 0.611 -1.984 5 HB2 LEU 532 2HB LEU 532 3.242 -1.229 -1.059 6 HB3 LEU 532 HB3 LEU 532 2.879 -1.986 -2.585 7 HG LEU 532 HG LEU 532 3.522 0.270 -3.710 8 HD11 LEU 532 1HD1 LEU 532 4.449 0.863 -0.831 9 HD12 LEU 532 2HD1 LEU 532 3.335 1.836 -1.808 10 HD13 LEU 532 3HD1 LEU 532 5.021 1.725 -2.258 11 HD21 LEU 532 3HD2 LEU 532 5.716 -1.084 -2.068 12 HD22 LEU 532 1HD2 LEU 532 5.887 -0.166 -3.575 13 HD23 LEU 532 2HD2 LEU 532 5.043 -1.719 -3.579 14 H VAL 533 H VAL 533 1.733 0.180 -4.486 15 HA VAL 533 HA VAL 533 -0.729 -0.838 -5.621 16 HB VAL 533 HB VAL 533 1.878 -0.144 -7.047 17 HG11 VAL 533 1HG1 VAL 533 0.349 0.165 -9.074 18 HG12 VAL 533 2HG1 VAL 533 0.535 -1.506 -8.570 19 HG13 VAL 533 3HG1 VAL 533 -0.948 -0.625 -8.154 20 HG21 VAL 533 3HG2 VAL 533 0.753 2.031 -7.583 21 HG22 VAL 533 1HG2 VAL 533 -0.657 1.541 -6.633 22 HG23 VAL 533 2HG2 VAL 533 0.888 1.838 -5.834 23 H ARG 534 H ARG 534 -1.042 -2.610 -6.870 24 HA ARG 534 HA ARG 534 0.304 -5.004 -5.781 25 HB2 ARG 534 2HB ARG 534 -2.239 -4.759 -7.491 26 HB3 ARG 534 HB3 ARG 534 -1.588 -6.217 -6.792 27 HG2 ARG 534 2HG ARG 534 -3.271 -5.637 -5.311 28 HG3 ARG 534 HG3 ARG 534 -1.817 -5.129 -4.463 29 HD2 ARG 534 2HD ARG 534 -2.309 -2.755 -4.953 30 HD3 ARG 534 HD3 ARG 534 -3.509 -3.197 -6.162 31 HE ARG 534 HE ARG 534 -5.063 -3.762 -4.528 32 HH11 ARG 534 1HH1 ARG 534 -2.100 -2.601 -2.894 33 HH12 ARG 534 2HH1 ARG 534 -2.915 -2.529 -1.361 34 HH21 ARG 534 1HH2 ARG 534 -6.002 -3.565 -2.528 35 HH22 ARG 534 2HH2 ARG 534 -5.082 -2.994 -1.171 36 H VAL 535 H VAL 535 -0.642 -3.832 -8.986 37 HA VAL 535 HA VAL 535 0.534 -5.914 -10.505 38 HB VAL 535 HB VAL 535 -0.182 -3.074 -11.366 39 HG11 VAL 535 1HG1 VAL 535 -0.403 -4.076 -13.695 40 HG12 VAL 535 2HG1 VAL 535 1.260 -4.060 -13.115 41 HG13 VAL 535 3HG1 VAL 535 0.325 -5.570 -13.093 42 HG21 VAL 535 3HG2 VAL 535 -2.147 -4.271 -10.444 43 HG22 VAL 535 1HG2 VAL 535 -2.309 -4.121 -12.186 44 HG23 VAL 535 2HG2 VAL 535 -1.814 -5.667 -11.484 45 H ALA 536 H ALA 536 1.898 -2.798 -9.408 46 HA ALA 536 HA ALA 536 4.571 -3.571 -10.440 47 HB1 ALA 536 3HB ALA 536 4.806 -1.281 -11.367 48 HB2 ALA 536 1HB ALA 536 3.440 -2.087 -12.131 49 HB3 ALA 536 2HB ALA 536 3.155 -0.876 -10.879 50 H ARG 537 H ARG 537 6.162 -3.049 -9.157 51 HA ARG 537 HA ARG 537 5.813 -1.228 -6.817 52 HB2 ARG 537 2HB ARG 537 7.053 -4.048 -6.680 53 HB3 ARG 537 HB3 ARG 537 7.128 -2.838 -5.432 54 HG2 ARG 537 2HG ARG 537 5.350 -4.037 -4.617 55 HG3 ARG 537 HG3 ARG 537 4.469 -2.855 -5.565 56 HD2 ARG 537 2HD ARG 537 3.510 -5.074 -5.901 57 HD3 ARG 537 HD3 ARG 537 4.209 -4.541 -7.418 58 HE ARG 537 HE ARG 537 6.133 -6.064 -5.902 59 HH11 ARG 537 1HH1 ARG 537 3.163 -6.634 -7.780 60 HH12 ARG 537 2HH1 ARG 537 3.708 -8.210 -8.284 61 HH21 ARG 537 1HH2 ARG 537 6.699 -8.131 -6.548 62 HH22 ARG 537 2HH2 ARG 537 5.631 -9.061 -7.551 63 H LYS 538 H LYS 538 8.116 -3.304 -8.569 64 HA LYS 538 HA LYS 538 10.406 -1.760 -7.900 65 HB2 LYS 538 2HB LYS 538 9.963 -3.984 -9.941 66 HB3 LYS 538 HB3 LYS 538 11.542 -3.278 -9.619 67 HG2 LYS 538 2HG LYS 538 11.329 -3.916 -7.193 68 HG3 LYS 538 HG3 LYS 538 9.785 -4.697 -7.538 69 HD2 LYS 538 2HD LYS 538 10.938 -6.230 -9.167 70 HD3 LYS 538 HD3 LYS 538 12.474 -5.435 -8.824 71 HE2 LYS 538 2HE LYS 538 12.326 -6.153 -6.409 72 HE3 LYS 538 HE3 LYS 538 10.768 -6.932 -6.739 73 HZ1 LYS 538 3HZ LYS 538 12.588 -8.528 -6.829 74 HZ2 LYS 538 1HZ LYS 538 13.356 -7.698 -8.007 75 HZ3 LYS 538 2HZ LYS 538 11.919 -8.415 -8.316 76 H LEU 539 H LEU 539 11.494 -0.223 -8.850 77 HA LEU 539 HA LEU 539 11.885 1.665 -10.047 78 HB2 LEU 539 2HB LEU 539 10.862 0.149 -12.497 79 HB3 LEU 539 HB3 LEU 539 11.880 1.577 -12.493 80 HG LEU 539 HG LEU 539 12.703 -1.184 -11.432 81 HD11 LEU 539 1HD1 LEU 539 13.548 0.271 -13.981 82 HD12 LEU 539 2HD1 LEU 539 12.457 -1.126 -13.903 83 HD13 LEU 539 3HD1 LEU 539 14.158 -1.287 -13.422 84 HD21 LEU 539 3HD2 LEU 539 15.006 -0.209 -11.332 85 HD22 LEU 539 1HD2 LEU 539 13.934 0.602 -10.207 86 HD23 LEU 539 2HD2 LEU 539 14.352 1.379 -11.737 87 H ASP 540 H ASP 540 9.404 1.319 -8.718 88 HA ASP 540 HA ASP 540 7.532 3.077 -10.246 89 HB2 ASP 540 2HB ASP 540 7.252 0.198 -9.587 90 HB3 ASP 540 HB3 ASP 540 5.870 1.120 -9.039 91 H ARG 541 H ARG 541 7.224 1.357 -7.081 92 HA ARG 541 HA ARG 541 6.389 4.001 -5.906 93 HB2 ARG 541 2HB ARG 541 4.983 1.375 -6.146 94 HB3 ARG 541 HB3 ARG 541 4.956 2.083 -4.555 95 HG2 ARG 541 2HG ARG 541 3.010 2.788 -5.733 96 HG3 ARG 541 HG3 ARG 541 4.004 4.176 -5.337 97 HD2 ARG 541 2HD ARG 541 4.767 4.409 -7.643 98 HD3 ARG 541 HD3 ARG 541 4.095 2.850 -8.081 99 HE ARG 541 HE ARG 541 1.923 3.672 -7.983 100 HH11 ARG 541 1HH1 ARG 541 4.085 6.383 -7.079 101 HH12 ARG 541 2HH1 ARG 541 2.855 7.535 -7.482 102 HH21 ARG 541 1HH2 ARG 541 0.458 5.255 -8.467 103 HH22 ARG 541 2HH2 ARG 541 0.854 6.928 -8.227 104 H TYR 542 H TYR 542 7.483 0.715 -4.912 105 HA TYR 542 HA TYR 542 8.391 1.566 -2.343 106 HB2 TYR 542 2HB TYR 542 8.930 -0.574 -2.083 107 HB3 TYR 542 HB3 TYR 542 8.144 -0.833 -3.595 108 HD1 TYR 542 HD2 TYR 542 9.918 -0.161 -5.698 109 HD2 TYR 542 HD1 TYR 542 10.876 -1.895 -1.874 110 HE1 TYR 542 HE2 TYR 542 11.939 -1.142 -6.670 111 HE2 TYR 542 HE1 TYR 542 12.921 -2.908 -2.856 112 HH TYR 542 HH TYR 542 14.202 -3.184 -4.753 113 H SER 543 H SER 543 9.730 2.045 -5.422 114 HA SER 543 HA SER 543 12.432 2.771 -4.962 115 HB2 SER 543 2HB SER 543 10.221 3.612 -6.932 116 HB3 SER 543 HB3 SER 543 11.844 4.224 -7.057 117 HG SER 543 HG SER 543 12.573 2.052 -7.360 118 H GLU 544 H GLU 544 9.428 4.801 -4.977 119 HA GLU 544 HA GLU 544 11.031 7.208 -4.492 120 HB2 GLU 544 2HB GLU 544 8.828 8.349 -4.374 121 HB3 GLU 544 HB3 GLU 544 9.231 7.587 -5.932 122 HG2 GLU 544 2HG GLU 544 7.727 5.715 -5.444 123 HG3 GLU 544 HG3 GLU 544 7.378 6.337 -3.833 124 H TYR 545 H TYR 545 8.782 5.129 -2.686 125 HA TYR 545 HA TYR 545 8.944 6.709 -0.258 126 HB2 TYR 545 2HB TYR 545 8.290 3.742 -0.548 127 HB3 TYR 545 HB3 TYR 545 7.970 4.725 0.870 128 HD1 TYR 545 HD1 TYR 545 6.542 7.029 0.261 129 HD2 TYR 545 HD2 TYR 545 6.529 3.343 -1.955 130 HE1 TYR 545 HE1 TYR 545 4.396 7.681 -0.824 131 HE2 TYR 545 HE2 TYR 545 4.436 3.995 -3.077 132 HH TYR 545 HH TYR 545 2.769 7.116 -2.344 133 H GLY 546 H GLY 546 10.650 3.763 -1.403 134 HA2 GLY 546 2HA GLY 546 12.355 3.380 0.735 135 HA3 GLY 546 HA3 GLY 546 12.789 3.017 -0.940 136 H ALA 547 H ALA 547 12.778 5.672 -1.917 137 HA ALA 547 HA ALA 547 15.417 6.501 -1.077 138 HB1 ALA 547 3HB ALA 547 15.206 8.119 -2.980 139 HB2 ALA 547 1HB ALA 547 14.728 6.490 -3.481 140 HB3 ALA 547 2HB ALA 547 13.497 7.730 -3.147 141 H ALA 548 H ALA 548 12.220 7.464 -0.201 142 HA ALA 548 HA ALA 548 13.124 9.988 1.072 143 HB1 ALA 548 3HB ALA 548 10.972 9.942 -0.236 144 HB2 ALA 548 1HB ALA 548 10.356 8.671 0.830 145 HB3 ALA 548 2HB ALA 548 10.672 10.283 1.478 146 H VAL 549 H VAL 549 12.600 6.713 1.874 147 HA VAL 549 HA VAL 549 12.320 7.350 4.778 148 HB VAL 549 HB VAL 549 11.422 4.918 3.146 149 HG11 VAL 549 1HG1 VAL 549 11.213 5.361 6.179 150 HG12 VAL 549 2HG1 VAL 549 10.366 4.089 5.280 151 HG13 VAL 549 3HG1 VAL 549 12.128 4.069 5.370 152 HG21 VAL 549 3HG2 VAL 549 9.949 6.966 2.968 153 HG22 VAL 549 1HG2 VAL 549 9.138 5.641 3.809 154 HG23 VAL 549 2HG2 VAL 549 9.801 6.997 4.735 155 H LEU 550 H LEU 550 14.175 5.414 2.471 156 HA LEU 550 HA LEU 550 15.770 4.233 4.668 157 HB2 LEU 550 2HB LEU 550 16.037 3.551 1.711 158 HB3 LEU 550 HB3 LEU 550 16.476 2.561 3.085 159 HG LEU 550 HG LEU 550 13.605 3.286 2.343 160 HD11 LEU 550 1HD1 LEU 550 15.144 0.745 1.677 161 HD12 LEU 550 2HD1 LEU 550 14.635 1.998 0.522 162 HD13 LEU 550 3HD1 LEU 550 13.411 1.037 1.361 163 HD21 LEU 550 3HD2 LEU 550 13.891 2.666 4.710 164 HD22 LEU 550 1HD2 LEU 550 14.624 1.119 4.219 165 HD23 LEU 550 2HD2 LEU 550 12.927 1.475 3.824 166 H PHE 551 H PHE 551 16.091 5.950 1.605 167 HA PHE 551 HA PHE 551 19.001 6.234 1.839 168 HB2 PHE 551 2HB PHE 551 17.713 6.015 -0.313 169 HB3 PHE 551 HB3 PHE 551 17.123 7.650 -0.088 170 HD1 PHE 551 HD2 PHE 551 20.227 5.632 -0.591 171 HD2 PHE 551 HD1 PHE 551 18.435 9.554 -0.695 172 HE1 PHE 551 HE2 PHE 551 22.246 6.530 -1.740 173 HE2 PHE 551 HE1 PHE 551 20.443 10.437 -1.861 174 HZ PHE 551 HZ PHE 551 22.352 8.923 -2.370 Start of MODEL 5 1 H1 LEU 532 H1 LEU 532 1.838 -0.558 0.536 2 H2 LEU 532 H2 LEU 532 3.040 0.497 0.789 3 H3 LEU 532 H3 LEU 532 3.299 -0.888 -0.064 4 HA LEU 532 HA LEU 532 1.498 1.333 -0.877 5 HB2 LEU 532 2HB LEU 532 3.083 2.059 -2.572 6 HB3 LEU 532 HB3 LEU 532 3.745 2.148 -0.987 7 HG LEU 532 HG LEU 532 5.375 1.528 -2.670 8 HD11 LEU 532 1HD1 LEU 532 5.166 -0.722 -0.663 9 HD12 LEU 532 2HD1 LEU 532 5.780 0.920 -0.337 10 HD13 LEU 532 3HD1 LEU 532 6.595 -0.125 -1.499 11 HD21 LEU 532 3HD2 LEU 532 4.009 0.103 -4.196 12 HD22 LEU 532 1HD2 LEU 532 4.029 -1.188 -2.971 13 HD23 LEU 532 2HD2 LEU 532 5.520 -0.648 -3.726 14 H VAL 533 H VAL 533 1.825 0.989 -3.689 15 HA VAL 533 HA VAL 533 -0.416 -0.436 -4.336 16 HB VAL 533 HB VAL 533 1.993 -0.009 -6.157 17 HG11 VAL 533 1HG1 VAL 533 0.235 0.059 -8.008 18 HG12 VAL 533 2HG1 VAL 533 0.479 -1.531 -7.314 19 HG13 VAL 533 3HG1 VAL 533 -0.937 -0.573 -6.844 20 HG21 VAL 533 3HG2 VAL 533 1.164 2.129 -5.113 21 HG22 VAL 533 1HG2 VAL 533 0.806 2.091 -6.845 22 HG23 VAL 533 2HG2 VAL 533 -0.475 1.755 -5.664 23 H ARG 534 H ARG 534 -0.955 -2.289 -5.300 24 HA ARG 534 HA ARG 534 0.480 -4.669 -4.301 25 HB2 ARG 534 2HB ARG 534 -2.325 -4.481 -5.535 26 HB3 ARG 534 HB3 ARG 534 -1.600 -5.869 -4.734 27 HG2 ARG 534 2HG ARG 534 -2.778 -5.083 -2.939 28 HG3 ARG 534 HG3 ARG 534 -1.304 -4.188 -2.670 29 HD2 ARG 534 2HD ARG 534 -3.189 -2.689 -2.366 30 HD3 ARG 534 HD3 ARG 534 -2.372 -2.176 -3.843 31 HE ARG 534 HE ARG 534 -4.485 -4.097 -4.380 32 HH11 ARG 534 1HH1 ARG 534 -4.081 -0.669 -3.612 33 HH12 ARG 534 2HH1 ARG 534 -5.556 -0.224 -4.428 34 HH21 ARG 534 1HH2 ARG 534 -6.355 -3.462 -5.421 35 HH22 ARG 534 2HH2 ARG 534 -6.821 -1.790 -5.446 36 H VAL 535 H VAL 535 -0.892 -3.553 -7.380 37 HA VAL 535 HA VAL 535 -0.056 -5.854 -8.884 38 HB VAL 535 HB VAL 535 -0.763 -4.609 -10.903 39 HG11 VAL 535 1HG1 VAL 535 -2.440 -5.857 -9.555 40 HG12 VAL 535 2HG1 VAL 535 -2.791 -4.392 -8.624 41 HG13 VAL 535 3HG1 VAL 535 -3.151 -4.454 -10.354 42 HG21 VAL 535 3HG2 VAL 535 -0.056 -2.288 -10.254 43 HG22 VAL 535 1HG2 VAL 535 -1.747 -2.359 -10.766 44 HG23 VAL 535 2HG2 VAL 535 -1.346 -2.238 -9.043 45 H ALA 536 H ALA 536 1.718 -3.015 -7.974 46 HA ALA 536 HA ALA 536 4.067 -3.929 -9.435 47 HB1 ALA 536 3HB ALA 536 2.815 -1.151 -9.899 48 HB2 ALA 536 1HB ALA 536 4.395 -1.670 -10.504 49 HB3 ALA 536 2HB ALA 536 2.929 -2.440 -11.110 50 H ARG 537 H ARG 537 5.927 -3.244 -8.499 51 HA ARG 537 HA ARG 537 5.897 -1.257 -6.291 52 HB2 ARG 537 2HB ARG 537 7.110 -4.082 -5.990 53 HB3 ARG 537 HB3 ARG 537 7.402 -2.714 -4.933 54 HG2 ARG 537 2HG ARG 537 5.742 -3.611 -3.689 55 HG3 ARG 537 HG3 ARG 537 4.702 -2.699 -4.753 56 HD2 ARG 537 2HD ARG 537 4.359 -4.772 -6.164 57 HD3 ARG 537 HD3 ARG 537 5.467 -5.634 -5.100 58 HE ARG 537 HE ARG 537 3.112 -4.288 -3.892 59 HH11 ARG 537 1HH1 ARG 537 4.379 -7.414 -4.980 60 HH12 ARG 537 2HH1 ARG 537 3.291 -8.305 -3.960 61 HH21 ARG 537 1HH2 ARG 537 1.824 -5.510 -2.522 62 HH22 ARG 537 2HH2 ARG 537 1.845 -7.245 -2.619 63 H LYS 538 H LYS 538 7.983 -3.558 -8.097 64 HA LYS 538 HA LYS 538 10.340 -2.037 -7.718 65 HB2 LYS 538 2HB LYS 538 9.707 -4.325 -9.627 66 HB3 LYS 538 HB3 LYS 538 11.313 -3.629 -9.433 67 HG2 LYS 538 2HG LYS 538 11.180 -4.089 -6.948 68 HG3 LYS 538 HG3 LYS 538 9.672 -4.950 -7.207 69 HD2 LYS 538 2HD LYS 538 12.375 -5.690 -8.477 70 HD3 LYS 538 HD3 LYS 538 11.703 -6.438 -7.034 71 HE2 LYS 538 2HE LYS 538 9.698 -7.237 -8.367 72 HE3 LYS 538 HE3 LYS 538 10.416 -6.564 -9.831 73 HZ1 LYS 538 3HZ LYS 538 12.347 -8.051 -9.477 74 HZ2 LYS 538 1HZ LYS 538 10.969 -8.911 -9.613 75 HZ3 LYS 538 2HZ LYS 538 11.645 -8.694 -8.144 76 H LEU 539 H LEU 539 11.318 -0.500 -8.719 77 HA LEU 539 HA LEU 539 11.605 1.379 -9.906 78 HB2 LEU 539 2HB LEU 539 12.111 -0.529 -11.658 79 HB3 LEU 539 HB3 LEU 539 10.569 -0.105 -12.367 80 HG LEU 539 HG LEU 539 11.476 2.316 -12.594 81 HD11 LEU 539 1HD1 LEU 539 13.961 2.541 -12.605 82 HD12 LEU 539 2HD1 LEU 539 14.114 0.896 -11.946 83 HD13 LEU 539 3HD1 LEU 539 13.381 2.187 -10.979 84 HD21 LEU 539 3HD2 LEU 539 12.885 0.058 -14.107 85 HD22 LEU 539 1HD2 LEU 539 12.782 1.748 -14.624 86 HD23 LEU 539 2HD2 LEU 539 11.315 0.760 -14.519 87 H ASP 540 H ASP 540 9.205 1.112 -8.505 88 HA ASP 540 HA ASP 540 7.266 2.709 -10.116 89 HB2 ASP 540 2HB ASP 540 7.015 -0.063 -9.508 90 HB3 ASP 540 HB3 ASP 540 5.904 0.673 -8.406 91 H ARG 541 H ARG 541 6.822 1.403 -6.825 92 HA ARG 541 HA ARG 541 6.389 4.230 -5.893 93 HB2 ARG 541 2HB ARG 541 4.722 1.716 -5.690 94 HB3 ARG 541 HB3 ARG 541 4.782 2.777 -4.302 95 HG2 ARG 541 2HG ARG 541 2.921 3.533 -5.455 96 HG3 ARG 541 HG3 ARG 541 4.149 4.741 -5.783 97 HD2 ARG 541 2HD ARG 541 4.530 3.760 -8.049 98 HD3 ARG 541 HD3 ARG 541 3.384 2.459 -7.692 99 HE ARG 541 HE ARG 541 2.173 5.044 -7.271 100 HH11 ARG 541 1HH1 ARG 541 3.037 2.878 -9.969 101 HH12 ARG 541 2HH1 ARG 541 1.772 3.523 -10.968 102 HH21 ARG 541 1HH2 ARG 541 0.599 5.820 -8.640 103 HH22 ARG 541 2HH2 ARG 541 0.420 5.155 -10.239 104 H TYR 542 H TYR 542 7.356 0.945 -4.759 105 HA TYR 542 HA TYR 542 8.437 1.855 -2.283 106 HB2 TYR 542 2HB TYR 542 8.992 -0.294 -1.997 107 HB3 TYR 542 HB3 TYR 542 8.084 -0.600 -3.425 108 HD1 TYR 542 HD2 TYR 542 9.835 0.111 -5.646 109 HD2 TYR 542 HD1 TYR 542 10.837 -1.723 -1.887 110 HE1 TYR 542 HE2 TYR 542 11.833 -0.861 -6.689 111 HE2 TYR 542 HE1 TYR 542 12.844 -2.765 -2.935 112 HH TYR 542 HH TYR 542 14.101 -3.000 -4.857 113 H SER 543 H SER 543 9.619 2.298 -5.451 114 HA SER 543 HA SER 543 12.324 3.039 -5.133 115 HB2 SER 543 2HB SER 543 9.980 3.954 -6.902 116 HB3 SER 543 HB3 SER 543 11.579 4.591 -7.119 117 HG SER 543 HG SER 543 12.318 2.489 -7.586 118 H GLU 544 H GLU 544 9.354 5.127 -4.915 119 HA GLU 544 HA GLU 544 11.048 7.449 -4.285 120 HB2 GLU 544 2HB GLU 544 8.895 8.668 -4.027 121 HB3 GLU 544 HB3 GLU 544 9.185 7.964 -5.638 122 HG2 GLU 544 2HG GLU 544 7.612 6.153 -5.180 123 HG3 GLU 544 HG3 GLU 544 7.408 6.674 -3.514 124 H TYR 545 H TYR 545 8.776 5.333 -2.543 125 HA TYR 545 HA TYR 545 9.036 6.768 -0.029 126 HB2 TYR 545 2HB TYR 545 8.332 3.824 -0.495 127 HB3 TYR 545 HB3 TYR 545 8.092 4.704 1.001 128 HD1 TYR 545 HD1 TYR 545 6.655 7.002 0.707 129 HD2 TYR 545 HD2 TYR 545 6.509 3.583 -1.913 130 HE1 TYR 545 HE1 TYR 545 4.453 7.768 -0.179 131 HE2 TYR 545 HE2 TYR 545 4.380 4.376 -2.851 132 HH TYR 545 HH TYR 545 2.714 5.995 -2.768 133 H GLY 546 H GLY 546 10.664 3.886 -1.370 134 HA2 GLY 546 2HA GLY 546 12.371 3.328 0.756 135 HA3 GLY 546 HA3 GLY 546 12.746 2.965 -0.939 136 H ALA 547 H ALA 547 12.883 5.629 -1.859 137 HA ALA 547 HA ALA 547 15.583 6.247 -1.045 138 HB1 ALA 547 3HB ALA 547 14.862 6.305 -3.446 139 HB2 ALA 547 1HB ALA 547 13.738 7.634 -3.090 140 HB3 ALA 547 2HB ALA 547 15.488 7.876 -2.949 141 H ALA 548 H ALA 548 12.472 7.440 -0.158 142 HA ALA 548 HA ALA 548 13.543 9.893 1.116 143 HB1 ALA 548 3HB ALA 548 10.700 8.766 0.875 144 HB2 ALA 548 1HB ALA 548 11.120 10.355 1.525 145 HB3 ALA 548 2HB ALA 548 11.405 10.001 -0.183 146 H VAL 549 H VAL 549 12.825 6.657 1.931 147 HA VAL 549 HA VAL 549 12.637 7.330 4.823 148 HB VAL 549 HB VAL 549 11.565 4.923 3.281 149 HG11 VAL 549 1HG1 VAL 549 10.474 4.224 5.430 150 HG12 VAL 549 2HG1 VAL 549 12.229 4.093 5.507 151 HG13 VAL 549 3HG1 VAL 549 11.411 5.458 6.288 152 HG21 VAL 549 3HG2 VAL 549 10.087 7.129 4.826 153 HG22 VAL 549 1HG2 VAL 549 10.210 7.068 3.066 154 HG23 VAL 549 2HG2 VAL 549 9.332 5.799 3.918 155 H LEU 550 H LEU 550 14.318 5.256 2.509 156 HA LEU 550 HA LEU 550 15.844 3.950 4.682 157 HB2 LEU 550 2HB LEU 550 16.010 3.229 1.729 158 HB3 LEU 550 HB3 LEU 550 16.390 2.234 3.106 159 HG LEU 550 HG LEU 550 13.575 3.174 2.391 160 HD11 LEU 550 1HD1 LEU 550 13.198 0.949 1.409 161 HD12 LEU 550 2HD1 LEU 550 14.890 0.500 1.737 162 HD13 LEU 550 3HD1 LEU 550 14.517 1.782 0.575 163 HD21 LEU 550 3HD2 LEU 550 12.773 1.438 3.867 164 HD22 LEU 550 1HD2 LEU 550 13.828 2.549 4.759 165 HD23 LEU 550 2HD2 LEU 550 14.434 0.950 4.269 166 H PHE 551 H PHE 551 16.253 5.629 1.599 167 HA PHE 551 HA PHE 551 19.171 5.572 1.721 168 HB2 PHE 551 2HB PHE 551 17.753 5.546 -0.384 169 HB3 PHE 551 HB3 PHE 551 17.473 7.261 -0.146 170 HD1 PHE 551 HD1 PHE 551 20.079 4.700 -0.864 171 HD2 PHE 551 HD2 PHE 551 19.156 8.913 -0.675 172 HE1 PHE 551 HE1 PHE 551 22.183 5.220 -2.072 173 HE2 PHE 551 HE2 PHE 551 21.263 9.427 -1.886 174 HZ PHE 551 HZ PHE 551 22.781 7.590 -2.588 Start of MODEL 6 1 H1 LEU 532 H1 LEU 532 1.599 -0.114 1.164 2 H2 LEU 532 H2 LEU 532 3.162 -0.435 1.468 3 H3 LEU 532 H3 LEU 532 2.145 -1.636 1.047 4 HA LEU 532 HA LEU 532 2.931 0.613 -0.751 5 HB2 LEU 532 2HB LEU 532 4.395 -1.739 -0.086 6 HB3 LEU 532 HB3 LEU 532 3.644 -2.187 -1.583 7 HG LEU 532 HG LEU 532 5.892 -1.359 -1.914 8 HD11 LEU 532 1HD1 LEU 532 4.166 -0.898 -3.702 9 HD12 LEU 532 2HD1 LEU 532 5.585 0.153 -3.740 10 HD13 LEU 532 3HD1 LEU 532 4.069 0.766 -3.089 11 HD21 LEU 532 3HD2 LEU 532 6.611 0.924 -1.462 12 HD22 LEU 532 1HD2 LEU 532 6.074 0.159 0.032 13 HD23 LEU 532 2HD2 LEU 532 5.050 1.358 -0.763 14 H VAL 533 H VAL 533 2.288 0.331 -3.039 15 HA VAL 533 HA VAL 533 -0.473 -0.358 -3.440 16 HB VAL 533 HB VAL 533 1.762 0.073 -5.444 17 HG11 VAL 533 1HG1 VAL 533 -0.054 0.586 -7.113 18 HG12 VAL 533 2HG1 VAL 533 -0.023 -1.111 -6.654 19 HG13 VAL 533 3HG1 VAL 533 -1.254 -0.023 -5.975 20 HG21 VAL 533 3HG2 VAL 533 0.757 2.364 -5.708 21 HG22 VAL 533 1HG2 VAL 533 -0.402 1.988 -4.427 22 HG23 VAL 533 2HG2 VAL 533 1.325 2.089 -4.060 23 H ARG 534 H ARG 534 -1.396 -2.000 -4.477 24 HA ARG 534 HA ARG 534 -0.363 -4.528 -3.621 25 HB2 ARG 534 2HB ARG 534 -2.493 -5.501 -4.489 26 HB3 ARG 534 HB3 ARG 534 -2.658 -4.232 -3.304 27 HG2 ARG 534 2HG ARG 534 -2.812 -3.348 -6.197 28 HG3 ARG 534 HG3 ARG 534 -4.100 -4.369 -5.613 29 HD2 ARG 534 2HD ARG 534 -4.654 -2.820 -3.801 30 HD3 ARG 534 HD3 ARG 534 -3.270 -1.792 -4.186 31 HE ARG 534 HE ARG 534 -4.950 -2.141 -6.498 32 HH11 ARG 534 1HH1 ARG 534 -4.936 -0.343 -3.444 33 HH12 ARG 534 2HH1 ARG 534 -5.902 0.939 -4.099 34 HH21 ARG 534 1HH2 ARG 534 -6.207 -0.456 -7.263 35 HH22 ARG 534 2HH2 ARG 534 -6.648 0.855 -6.213 36 H VAL 535 H VAL 535 -0.899 -3.346 -6.924 37 HA VAL 535 HA VAL 535 0.181 -5.888 -8.035 38 HB VAL 535 HB VAL 535 -0.800 -5.164 -10.191 39 HG11 VAL 535 1HG1 VAL 535 -2.122 -6.568 -8.644 40 HG12 VAL 535 2HG1 VAL 535 -2.817 -5.109 -7.894 41 HG13 VAL 535 3HG1 VAL 535 -3.153 -5.494 -9.582 42 HG21 VAL 535 3HG2 VAL 535 -1.942 -2.758 -8.673 43 HG22 VAL 535 1HG2 VAL 535 -0.676 -2.666 -9.902 44 HG23 VAL 535 2HG2 VAL 535 -2.292 -3.207 -10.338 45 H ALA 536 H ALA 536 1.519 -2.851 -7.381 46 HA ALA 536 HA ALA 536 3.723 -3.267 -9.307 47 HB1 ALA 536 3HB ALA 536 3.416 -0.966 -10.231 48 HB2 ALA 536 1HB ALA 536 2.020 -1.973 -10.597 49 HB3 ALA 536 2HB ALA 536 1.924 -0.776 -9.296 50 H ARG 537 H ARG 537 5.397 -3.197 -8.053 51 HA ARG 537 HA ARG 537 5.699 -1.028 -5.991 52 HB2 ARG 537 2HB ARG 537 6.932 -3.820 -5.660 53 HB3 ARG 537 HB3 ARG 537 6.877 -2.507 -4.517 54 HG2 ARG 537 2HG ARG 537 5.128 -3.697 -3.626 55 HG3 ARG 537 HG3 ARG 537 4.179 -2.870 -4.844 56 HD2 ARG 537 2HD ARG 537 4.490 -4.857 -6.394 57 HD3 ARG 537 HD3 ARG 537 5.434 -5.664 -5.165 58 HE ARG 537 HE ARG 537 2.552 -5.463 -5.336 59 HH11 ARG 537 1HH1 ARG 537 5.097 -5.876 -2.884 60 HH12 ARG 537 2HH1 ARG 537 4.021 -6.743 -1.836 61 HH21 ARG 537 1HH2 ARG 537 1.283 -6.535 -3.974 62 HH22 ARG 537 2HH2 ARG 537 1.866 -7.088 -2.419 63 H LYS 538 H LYS 538 7.467 -3.504 -7.849 64 HA LYS 538 HA LYS 538 10.027 -2.416 -7.609 65 HB2 LYS 538 2HB LYS 538 9.446 -4.770 -8.118 66 HB3 LYS 538 HB3 LYS 538 8.948 -4.305 -9.743 67 HG2 LYS 538 2HG LYS 538 11.311 -3.448 -10.159 68 HG3 LYS 538 HG3 LYS 538 11.767 -3.997 -8.553 69 HD2 LYS 538 2HD LYS 538 10.700 -5.810 -10.794 70 HD3 LYS 538 HD3 LYS 538 12.393 -5.549 -10.441 71 HE2 LYS 538 2HE LYS 538 12.052 -6.474 -8.097 72 HE3 LYS 538 HE3 LYS 538 10.374 -6.857 -8.524 73 HZ1 LYS 538 3HZ LYS 538 12.781 -7.959 -9.907 74 HZ2 LYS 538 1HZ LYS 538 11.227 -8.300 -10.302 75 HZ3 LYS 538 2HZ LYS 538 11.837 -8.776 -8.865 76 H LEU 539 H LEU 539 10.954 -0.697 -8.468 77 HA LEU 539 HA LEU 539 11.421 1.130 -9.679 78 HB2 LEU 539 2HB LEU 539 11.896 -0.842 -11.351 79 HB3 LEU 539 HB3 LEU 539 10.439 -0.332 -12.159 80 HG LEU 539 HG LEU 539 11.530 2.022 -12.379 81 HD11 LEU 539 1HD1 LEU 539 14.009 0.424 -11.526 82 HD12 LEU 539 2HD1 LEU 539 13.314 1.793 -10.657 83 HD13 LEU 539 3HD1 LEU 539 14.040 2.032 -12.245 84 HD21 LEU 539 3HD2 LEU 539 11.356 0.413 -14.272 85 HD22 LEU 539 1HD2 LEU 539 12.887 -0.332 -13.788 86 HD23 LEU 539 2HD2 LEU 539 12.845 1.354 -14.339 87 H ASP 540 H ASP 540 8.904 1.039 -8.416 88 HA ASP 540 HA ASP 540 7.156 2.688 -10.189 89 HB2 ASP 540 2HB ASP 540 6.752 -0.101 -9.221 90 HB3 ASP 540 HB3 ASP 540 5.438 0.896 -8.698 91 H ARG 541 H ARG 541 7.202 1.398 -6.818 92 HA ARG 541 HA ARG 541 6.363 4.113 -5.865 93 HB2 ARG 541 2HB ARG 541 4.857 1.472 -5.619 94 HB3 ARG 541 HB3 ARG 541 4.820 2.585 -4.275 95 HG2 ARG 541 2HG ARG 541 2.995 3.370 -5.305 96 HG3 ARG 541 HG3 ARG 541 4.169 4.427 -6.047 97 HD2 ARG 541 2HD ARG 541 4.237 2.765 -8.044 98 HD3 ARG 541 HD3 ARG 541 2.973 1.867 -7.246 99 HE ARG 541 HE ARG 541 1.459 3.619 -7.600 100 HH11 ARG 541 1HH1 ARG 541 4.660 4.704 -8.675 101 HH12 ARG 541 2HH1 ARG 541 4.001 6.047 -9.563 102 HH21 ARG 541 1HH2 ARG 541 0.676 5.329 -8.821 103 HH22 ARG 541 2HH2 ARG 541 1.784 6.382 -9.652 104 H TYR 542 H TYR 542 7.439 0.856 -4.721 105 HA TYR 542 HA TYR 542 8.495 1.869 -2.274 106 HB2 TYR 542 2HB TYR 542 9.074 -0.234 -1.863 107 HB3 TYR 542 HB3 TYR 542 8.028 -0.603 -3.199 108 HD1 TYR 542 HD2 TYR 542 9.810 0.031 -5.561 109 HD2 TYR 542 HD1 TYR 542 10.637 -1.962 -1.836 110 HE1 TYR 542 HE2 TYR 542 11.602 -1.228 -6.648 111 HE2 TYR 542 HE1 TYR 542 12.467 -3.245 -2.932 112 HH TYR 542 HH TYR 542 13.601 -3.652 -4.895 113 H SER 543 H SER 543 9.664 2.193 -5.423 114 HA SER 543 HA SER 543 12.346 3.008 -5.171 115 HB2 SER 543 2HB SER 543 9.926 3.890 -6.862 116 HB3 SER 543 HB3 SER 543 11.517 4.508 -7.156 117 HG SER 543 HG SER 543 12.222 2.352 -7.578 118 H GLU 544 H GLU 544 9.351 5.031 -4.886 119 HA GLU 544 HA GLU 544 11.030 7.390 -4.309 120 HB2 GLU 544 2HB GLU 544 8.867 8.599 -4.107 121 HB3 GLU 544 HB3 GLU 544 9.212 7.912 -5.697 122 HG2 GLU 544 2HG GLU 544 7.639 6.066 -5.304 123 HG3 GLU 544 HG3 GLU 544 7.360 6.592 -3.646 124 H TYR 545 H TYR 545 8.743 5.285 -2.578 125 HA TYR 545 HA TYR 545 8.954 6.763 -0.086 126 HB2 TYR 545 2HB TYR 545 8.267 3.812 -0.528 127 HB3 TYR 545 HB3 TYR 545 7.971 4.718 0.950 128 HD1 TYR 545 HD1 TYR 545 6.572 7.038 0.526 129 HD2 TYR 545 HD2 TYR 545 6.444 3.502 -1.931 130 HE1 TYR 545 HE1 TYR 545 4.407 7.795 -0.450 131 HE2 TYR 545 HE2 TYR 545 4.360 4.310 -2.995 132 HH TYR 545 HH TYR 545 2.750 7.359 -1.992 133 H GLY 546 H GLY 546 10.648 3.914 -1.405 134 HA2 GLY 546 2HA GLY 546 12.362 3.436 0.742 135 HA3 GLY 546 HA3 GLY 546 12.756 3.058 -0.939 136 H ALA 547 H ALA 547 12.784 5.699 -1.923 137 HA ALA 547 HA ALA 547 15.430 6.514 -1.133 138 HB1 ALA 547 3HB ALA 547 13.431 7.724 -3.149 139 HB2 ALA 547 1HB ALA 547 15.150 8.160 -3.042 140 HB3 ALA 547 2HB ALA 547 14.686 6.521 -3.522 141 H ALA 548 H ALA 548 12.276 7.490 -0.142 142 HA ALA 548 HA ALA 548 13.261 9.970 1.162 143 HB1 ALA 548 3HB ALA 548 10.844 10.324 1.631 144 HB2 ALA 548 1HB ALA 548 11.065 9.952 -0.080 145 HB3 ALA 548 2HB ALA 548 10.465 8.704 1.013 146 H VAL 549 H VAL 549 12.733 6.683 1.908 147 HA VAL 549 HA VAL 549 12.543 7.274 4.835 148 HB VAL 549 HB VAL 549 11.535 4.888 3.210 149 HG11 VAL 549 1HG1 VAL 549 11.434 5.278 6.248 150 HG12 VAL 549 2HG1 VAL 549 10.520 4.040 5.347 151 HG13 VAL 549 3HG1 VAL 549 12.286 3.981 5.386 152 HG21 VAL 549 3HG2 VAL 549 10.014 6.963 4.902 153 HG22 VAL 549 1HG2 VAL 549 10.108 6.985 3.133 154 HG23 VAL 549 2HG2 VAL 549 9.297 5.651 3.958 155 H LEU 550 H LEU 550 14.291 5.358 2.445 156 HA LEU 550 HA LEU 550 15.925 4.058 4.547 157 HB2 LEU 550 2HB LEU 550 16.090 3.459 1.573 158 HB3 LEU 550 HB3 LEU 550 16.542 2.430 2.913 159 HG LEU 550 HG LEU 550 13.671 3.244 2.269 160 HD11 LEU 550 1HD1 LEU 550 13.388 1.059 1.218 161 HD12 LEU 550 2HD1 LEU 550 15.099 0.667 1.500 162 HD13 LEU 550 3HD1 LEU 550 14.652 1.976 0.382 163 HD21 LEU 550 3HD2 LEU 550 14.685 1.008 4.046 164 HD22 LEU 550 1HD2 LEU 550 12.991 1.402 3.684 165 HD23 LEU 550 2HD2 LEU 550 13.988 2.543 4.606 166 H PHE 551 H PHE 551 16.187 5.850 1.509 167 HA PHE 551 HA PHE 551 19.104 6.108 1.689 168 HB2 PHE 551 2HB PHE 551 17.766 5.938 -0.435 169 HB3 PHE 551 HB3 PHE 551 17.196 7.569 -0.160 170 HD1 PHE 551 HD1 PHE 551 20.251 5.526 -0.824 171 HD2 PHE 551 HD2 PHE 551 18.544 9.493 -0.711 172 HE1 PHE 551 HE1 PHE 551 22.251 6.414 -1.983 173 HE2 PHE 551 HE2 PHE 551 20.544 10.381 -1.878 174 HZ PHE 551 HZ PHE 551 22.409 8.838 -2.521 Start of MODEL 7 1 H1 LEU 532 H1 LEU 532 1.763 -1.612 0.245 2 H2 LEU 532 H2 LEU 532 1.124 -0.133 0.115 3 H3 LEU 532 H3 LEU 532 2.643 -0.302 0.678 4 HA LEU 532 HA LEU 532 2.678 0.488 -1.645 5 HB2 LEU 532 2HB LEU 532 4.182 -1.606 -0.488 6 HB3 LEU 532 HB3 LEU 532 3.670 -2.345 -1.977 7 HG LEU 532 HG LEU 532 5.896 -1.380 -2.113 8 HD11 LEU 532 1HD1 LEU 532 4.113 0.321 -3.881 9 HD12 LEU 532 2HD1 LEU 532 4.460 -1.392 -4.188 10 HD13 LEU 532 3HD1 LEU 532 5.763 -0.203 -4.210 11 HD21 LEU 532 3HD2 LEU 532 6.393 0.982 -1.919 12 HD22 LEU 532 1HD2 LEU 532 5.588 0.471 -0.442 13 HD23 LEU 532 2HD2 LEU 532 4.712 1.412 -1.669 14 H VAL 533 H VAL 533 2.384 -0.084 -3.964 15 HA VAL 533 HA VAL 533 -0.245 -1.016 -4.628 16 HB VAL 533 HB VAL 533 2.168 -0.550 -6.415 17 HG11 VAL 533 1HG1 VAL 533 0.467 -0.319 -8.290 18 HG12 VAL 533 2HG1 VAL 533 0.637 -1.960 -7.696 19 HG13 VAL 533 3HG1 VAL 533 -0.761 -0.986 -7.198 20 HG21 VAL 533 3HG2 VAL 533 1.045 1.618 -6.951 21 HG22 VAL 533 1HG2 VAL 533 -0.224 1.256 -5.785 22 HG23 VAL 533 2HG2 VAL 533 1.443 1.514 -5.242 23 H ARG 534 H ARG 534 -0.880 -2.804 -5.706 24 HA ARG 534 HA ARG 534 0.169 -5.202 -4.511 25 HB2 ARG 534 2HB ARG 534 -2.144 -4.884 -6.515 26 HB3 ARG 534 HB3 ARG 534 -1.721 -6.342 -5.656 27 HG2 ARG 534 2HG ARG 534 -3.423 -5.557 -4.324 28 HG3 ARG 534 HG3 ARG 534 -2.022 -4.998 -3.445 29 HD2 ARG 534 2HD ARG 534 -3.774 -3.256 -3.517 30 HD3 ARG 534 HD3 ARG 534 -2.362 -2.677 -4.354 31 HE ARG 534 HE ARG 534 -3.566 -2.546 -6.310 32 HH11 ARG 534 1HH1 ARG 534 -5.483 -4.608 -4.148 33 HH12 ARG 534 2HH1 ARG 534 -6.836 -4.611 -5.239 34 HH21 ARG 534 1HH2 ARG 534 -5.333 -2.630 -7.659 35 HH22 ARG 534 2HH2 ARG 534 -6.758 -3.508 -7.192 36 H VAL 535 H VAL 535 -0.309 -4.354 -7.929 37 HA VAL 535 HA VAL 535 1.091 -6.774 -8.793 38 HB VAL 535 HB VAL 535 0.373 -6.181 -11.076 39 HG11 VAL 535 1HG1 VAL 535 -1.914 -5.946 -9.051 40 HG12 VAL 535 2HG1 VAL 535 -2.050 -6.460 -10.735 41 HG13 VAL 535 3HG1 VAL 535 -1.150 -7.452 -9.569 42 HG21 VAL 535 3HG2 VAL 535 -0.897 -3.664 -9.848 43 HG22 VAL 535 1HG2 VAL 535 0.482 -3.670 -10.952 44 HG23 VAL 535 2HG2 VAL 535 -1.095 -4.237 -11.509 45 H ALA 536 H ALA 536 2.237 -3.580 -8.234 46 HA ALA 536 HA ALA 536 4.708 -4.114 -9.760 47 HB1 ALA 536 3HB ALA 536 2.950 -1.628 -10.182 48 HB2 ALA 536 1HB ALA 536 4.559 -1.900 -10.879 49 HB3 ALA 536 2HB ALA 536 3.210 -2.927 -11.369 50 H ARG 537 H ARG 537 6.380 -3.508 -8.634 51 HA ARG 537 HA ARG 537 6.184 -1.426 -6.495 52 HB2 ARG 537 2HB ARG 537 7.708 -4.055 -6.061 53 HB3 ARG 537 HB3 ARG 537 7.483 -2.738 -4.942 54 HG2 ARG 537 2HG ARG 537 5.856 -4.080 -4.088 55 HG3 ARG 537 HG3 ARG 537 4.847 -3.334 -5.310 56 HD2 ARG 537 2HD ARG 537 5.390 -5.282 -6.863 57 HD3 ARG 537 HD3 ARG 537 6.321 -6.021 -5.586 58 HE ARG 537 HE ARG 537 3.423 -5.951 -5.883 59 HH11 ARG 537 1HH1 ARG 537 5.897 -6.294 -3.360 60 HH12 ARG 537 2HH1 ARG 537 4.810 -7.184 -2.326 61 HH21 ARG 537 1HH2 ARG 537 2.146 -7.061 -4.574 62 HH22 ARG 537 2HH2 ARG 537 2.679 -7.584 -2.991 63 H LYS 538 H LYS 538 8.477 -3.631 -8.156 64 HA LYS 538 HA LYS 538 10.773 -2.066 -7.917 65 HB2 LYS 538 2HB LYS 538 10.643 -4.491 -8.467 66 HB3 LYS 538 HB3 LYS 538 10.093 -4.096 -10.095 67 HG2 LYS 538 2HG LYS 538 12.230 -2.923 -10.571 68 HG3 LYS 538 HG3 LYS 538 12.747 -3.100 -8.896 69 HD2 LYS 538 2HD LYS 538 12.749 -5.609 -9.176 70 HD3 LYS 538 HD3 LYS 538 12.254 -5.405 -10.861 71 HE2 LYS 538 2HE LYS 538 14.382 -4.117 -11.331 72 HE3 LYS 538 HE3 LYS 538 14.860 -4.291 -9.639 73 HZ1 LYS 538 3HZ LYS 538 14.432 -6.569 -11.515 74 HZ2 LYS 538 1HZ LYS 538 14.887 -6.720 -9.946 75 HZ3 LYS 538 2HZ LYS 538 15.883 -6.002 -11.026 76 H LEU 539 H LEU 539 11.496 -0.291 -8.822 77 HA LEU 539 HA LEU 539 11.618 1.660 -9.976 78 HB2 LEU 539 2HB LEU 539 10.821 -0.075 -12.374 79 HB3 LEU 539 HB3 LEU 539 11.501 1.530 -12.475 80 HG LEU 539 HG LEU 539 12.991 -0.824 -11.208 81 HD11 LEU 539 1HD1 LEU 539 14.283 -0.920 -13.309 82 HD12 LEU 539 2HD1 LEU 539 13.284 0.364 -14.005 83 HD13 LEU 539 3HD1 LEU 539 12.573 -1.221 -13.629 84 HD21 LEU 539 3HD2 LEU 539 13.924 1.979 -12.024 85 HD22 LEU 539 1HD2 LEU 539 14.997 0.674 -11.527 86 HD23 LEU 539 2HD2 LEU 539 13.840 1.344 -10.371 87 H ASP 540 H ASP 540 9.264 1.191 -8.564 88 HA ASP 540 HA ASP 540 7.234 2.724 -10.105 89 HB2 ASP 540 2HB ASP 540 7.088 -0.065 -9.567 90 HB3 ASP 540 HB3 ASP 540 6.021 0.583 -8.377 91 H ARG 541 H ARG 541 6.843 1.383 -6.853 92 HA ARG 541 HA ARG 541 6.353 4.186 -5.883 93 HB2 ARG 541 2HB ARG 541 4.829 1.610 -5.653 94 HB3 ARG 541 HB3 ARG 541 4.920 2.592 -4.198 95 HG2 ARG 541 2HG ARG 541 2.943 3.283 -5.269 96 HG3 ARG 541 HG3 ARG 541 4.068 4.591 -5.550 97 HD2 ARG 541 2HD ARG 541 4.476 3.776 -7.878 98 HD3 ARG 541 HD3 ARG 541 3.444 2.371 -7.567 99 HE ARG 541 HE ARG 541 2.059 4.832 -7.017 100 HH11 ARG 541 1HH1 ARG 541 3.024 2.841 -9.787 101 HH12 ARG 541 2HH1 ARG 541 1.706 3.440 -10.763 102 HH21 ARG 541 1HH2 ARG 541 0.407 5.537 -8.314 103 HH22 ARG 541 2HH2 ARG 541 0.260 4.977 -9.953 104 H TYR 542 H TYR 542 7.446 0.936 -4.793 105 HA TYR 542 HA TYR 542 8.515 1.805 -2.307 106 HB2 TYR 542 2HB TYR 542 9.078 -0.337 -2.057 107 HB3 TYR 542 HB3 TYR 542 8.186 -0.627 -3.516 108 HD1 TYR 542 HD2 TYR 542 9.911 0.163 -5.698 109 HD2 TYR 542 HD1 TYR 542 10.985 -1.717 -1.973 110 HE1 TYR 542 HE2 TYR 542 11.945 -0.684 -6.754 111 HE2 TYR 542 HE1 TYR 542 13.030 -2.650 -3.050 112 HH TYR 542 HH TYR 542 14.290 -2.777 -4.985 113 H SER 543 H SER 543 9.666 2.333 -5.468 114 HA SER 543 HA SER 543 12.370 3.076 -5.164 115 HB2 SER 543 2HB SER 543 10.012 3.950 -6.926 116 HB3 SER 543 HB3 SER 543 11.606 4.596 -7.153 117 HG SER 543 HG SER 543 12.368 2.483 -7.594 118 H GLU 544 H GLU 544 9.376 5.096 -4.886 119 HA GLU 544 HA GLU 544 11.046 7.469 -4.339 120 HB2 GLU 544 2HB GLU 544 8.914 8.664 -4.115 121 HB3 GLU 544 HB3 GLU 544 9.189 7.936 -5.709 122 HG2 GLU 544 2HG GLU 544 7.601 6.129 -5.198 123 HG3 GLU 544 HG3 GLU 544 7.408 6.697 -3.548 124 H TYR 545 H TYR 545 8.799 5.350 -2.583 125 HA TYR 545 HA TYR 545 9.056 6.818 -0.096 126 HB2 TYR 545 2HB TYR 545 8.284 3.890 -0.535 127 HB3 TYR 545 HB3 TYR 545 8.009 4.798 0.937 128 HD1 TYR 545 HD1 TYR 545 6.696 7.185 0.499 129 HD2 TYR 545 HD2 TYR 545 6.429 3.640 -1.930 130 HE1 TYR 545 HE1 TYR 545 4.579 8.020 -0.493 131 HE2 TYR 545 HE2 TYR 545 4.367 4.500 -2.985 132 HH TYR 545 HH TYR 545 2.887 7.623 -2.031 133 H GLY 546 H GLY 546 10.638 3.896 -1.372 134 HA2 GLY 546 2HA GLY 546 12.301 3.326 0.774 135 HA3 GLY 546 HA3 GLY 546 12.695 2.946 -0.900 136 H ALA 547 H ALA 547 12.874 5.613 -1.852 137 HA ALA 547 HA ALA 547 15.584 6.176 -1.022 138 HB1 ALA 547 3HB ALA 547 13.771 7.576 -3.072 139 HB2 ALA 547 1HB ALA 547 15.527 7.803 -2.937 140 HB3 ALA 547 2HB ALA 547 14.869 6.238 -3.435 141 H ALA 548 H ALA 548 12.485 7.413 -0.151 142 HA ALA 548 HA ALA 548 13.582 9.849 1.140 143 HB1 ALA 548 3HB ALA 548 11.172 10.338 1.526 144 HB2 ALA 548 1HB ALA 548 11.453 9.987 -0.182 145 HB3 ALA 548 2HB ALA 548 10.722 8.762 0.864 146 H VAL 549 H VAL 549 12.797 6.628 1.937 147 HA VAL 549 HA VAL 549 12.595 7.295 4.842 148 HB VAL 549 HB VAL 549 11.490 4.926 3.256 149 HG11 VAL 549 1HG1 VAL 549 11.288 5.420 6.277 150 HG12 VAL 549 2HG1 VAL 549 10.348 4.227 5.379 151 HG13 VAL 549 3HG1 VAL 549 12.095 4.064 5.483 152 HG21 VAL 549 3HG2 VAL 549 10.191 7.110 3.056 153 HG22 VAL 549 1HG2 VAL 549 9.273 5.850 3.878 154 HG23 VAL 549 2HG2 VAL 549 10.023 7.142 4.814 155 H LEU 550 H LEU 550 14.265 5.205 2.532 156 HA LEU 550 HA LEU 550 15.762 3.872 4.709 157 HB2 LEU 550 2HB LEU 550 15.944 3.161 1.763 158 HB3 LEU 550 HB3 LEU 550 16.299 2.152 3.146 159 HG LEU 550 HG LEU 550 13.503 3.132 2.405 160 HD11 LEU 550 1HD1 LEU 550 14.443 1.738 0.599 161 HD12 LEU 550 2HD1 LEU 550 13.098 0.920 1.403 162 HD13 LEU 550 3HD1 LEU 550 14.769 0.441 1.750 163 HD21 LEU 550 3HD2 LEU 550 13.730 2.490 4.766 164 HD22 LEU 550 1HD2 LEU 550 14.323 0.883 4.278 165 HD23 LEU 550 2HD2 LEU 550 12.664 1.399 3.870 166 H PHE 551 H PHE 551 16.214 5.544 1.634 167 HA PHE 551 HA PHE 551 19.136 5.463 1.802 168 HB2 PHE 551 2HB PHE 551 17.775 5.448 -0.327 169 HB3 PHE 551 HB3 PHE 551 17.464 7.157 -0.078 170 HD1 PHE 551 HD1 PHE 551 20.181 4.635 -0.618 171 HD2 PHE 551 HD2 PHE 551 19.088 8.815 -0.714 172 HE1 PHE 551 HE1 PHE 551 22.304 5.164 -1.780 173 HE2 PHE 551 HE2 PHE 551 21.214 9.332 -1.914 174 HZ PHE 551 HZ PHE 551 22.817 7.521 -2.435 Start of MODEL 8 1 H1 LEU 532 H1 LEU 532 0.083 1.310 -0.525 2 H2 LEU 532 H2 LEU 532 1.425 1.444 0.378 3 H3 LEU 532 H3 LEU 532 0.763 -0.015 0.095 4 HA LEU 532 HA LEU 532 1.988 1.720 -2.006 5 HB2 LEU 532 2HB LEU 532 3.440 0.560 -0.192 6 HB3 LEU 532 HB3 LEU 532 3.094 -0.964 -0.970 7 HG LEU 532 HG LEU 532 4.334 1.384 -2.507 8 HD11 LEU 532 1HD1 LEU 532 5.714 1.066 -0.485 9 HD12 LEU 532 2HD1 LEU 532 6.579 0.480 -1.906 10 HD13 LEU 532 3HD1 LEU 532 5.830 -0.681 -0.803 11 HD21 LEU 532 3HD2 LEU 532 4.483 -1.661 -2.879 12 HD22 LEU 532 1HD2 LEU 532 5.462 -0.513 -3.797 13 HD23 LEU 532 2HD2 LEU 532 3.714 -0.500 -3.974 14 H VAL 533 H VAL 533 1.838 0.997 -4.166 15 HA VAL 533 HA VAL 533 -0.554 -0.347 -4.871 16 HB VAL 533 HB VAL 533 1.854 0.193 -6.642 17 HG11 VAL 533 1HG1 VAL 533 0.398 -1.370 -7.830 18 HG12 VAL 533 2HG1 VAL 533 -1.062 -0.492 -7.326 19 HG13 VAL 533 3HG1 VAL 533 0.064 0.226 -8.500 20 HG21 VAL 533 3HG2 VAL 533 -0.680 1.874 -6.139 21 HG22 VAL 533 1HG2 VAL 533 0.945 2.303 -5.586 22 HG23 VAL 533 2HG2 VAL 533 0.589 2.264 -7.317 23 H ARG 534 H ARG 534 -1.006 -2.236 -5.801 24 HA ARG 534 HA ARG 534 0.552 -4.506 -4.744 25 HB2 ARG 534 2HB ARG 534 -2.256 -4.462 -5.995 26 HB3 ARG 534 HB3 ARG 534 -1.467 -5.832 -5.248 27 HG2 ARG 534 2HG ARG 534 -2.749 -5.133 -3.492 28 HG3 ARG 534 HG3 ARG 534 -1.246 -4.319 -3.096 29 HD2 ARG 534 2HD ARG 534 -2.198 -2.180 -4.086 30 HD3 ARG 534 HD3 ARG 534 -3.669 -3.054 -4.516 31 HE ARG 534 HE ARG 534 -3.139 -3.412 -1.729 32 HH11 ARG 534 1HH1 ARG 534 -4.245 -0.832 -3.897 33 HH12 ARG 534 2HH1 ARG 534 -5.113 -0.019 -2.626 34 HH21 ARG 534 1HH2 ARG 534 -4.289 -2.321 -0.149 35 HH22 ARG 534 2HH2 ARG 534 -5.142 -0.860 -0.553 36 H VAL 535 H VAL 535 -0.896 -3.620 -7.883 37 HA VAL 535 HA VAL 535 0.211 -5.838 -9.314 38 HB VAL 535 HB VAL 535 -0.482 -4.673 -11.386 39 HG11 VAL 535 1HG1 VAL 535 -2.614 -4.527 -9.204 40 HG12 VAL 535 2HG1 VAL 535 -2.890 -4.647 -10.943 41 HG13 VAL 535 3HG1 VAL 535 -2.138 -5.990 -10.075 42 HG21 VAL 535 3HG2 VAL 535 -1.324 -2.307 -9.608 43 HG22 VAL 535 1HG2 VAL 535 0.049 -2.294 -10.730 44 HG23 VAL 535 2HG2 VAL 535 -1.584 -2.471 -11.354 45 H ALA 536 H ALA 536 1.746 -2.820 -8.454 46 HA ALA 536 HA ALA 536 4.202 -3.629 -9.848 47 HB1 ALA 536 3HB ALA 536 2.920 -2.331 -11.567 48 HB2 ALA 536 1HB ALA 536 2.708 -1.003 -10.424 49 HB3 ALA 536 2HB ALA 536 4.318 -1.406 -11.020 50 H ARG 537 H ARG 537 5.706 -3.482 -8.453 51 HA ARG 537 HA ARG 537 5.665 -1.378 -6.301 52 HB2 ARG 537 2HB ARG 537 7.039 -4.143 -6.265 53 HB3 ARG 537 HB3 ARG 537 7.139 -2.925 -5.033 54 HG2 ARG 537 2HG ARG 537 5.512 -4.330 -4.154 55 HG3 ARG 537 HG3 ARG 537 4.547 -3.047 -4.864 56 HD2 ARG 537 2HD ARG 537 3.591 -5.309 -5.219 57 HD3 ARG 537 HD3 ARG 537 3.874 -4.461 -6.717 58 HE ARG 537 HE ARG 537 6.122 -6.161 -5.973 59 HH11 ARG 537 1HH1 ARG 537 2.877 -6.407 -7.410 60 HH12 ARG 537 2HH1 ARG 537 3.347 -7.734 -8.427 61 HH21 ARG 537 1HH2 ARG 537 6.619 -7.923 -7.257 62 HH22 ARG 537 2HH2 ARG 537 5.411 -8.629 -8.280 63 H LYS 538 H LYS 538 7.816 -3.410 -8.300 64 HA LYS 538 HA LYS 538 10.127 -1.861 -7.659 65 HB2 LYS 538 2HB LYS 538 11.377 -3.564 -8.857 66 HB3 LYS 538 HB3 LYS 538 10.217 -4.294 -7.762 67 HG2 LYS 538 2HG LYS 538 8.623 -4.603 -9.743 68 HG3 LYS 538 HG3 LYS 538 9.912 -4.068 -10.809 69 HD2 LYS 538 2HD LYS 538 10.067 -6.493 -8.935 70 HD3 LYS 538 HD3 LYS 538 9.678 -6.558 -10.650 71 HE2 LYS 538 2HE LYS 538 11.948 -5.548 -11.199 72 HE3 LYS 538 HE3 LYS 538 12.378 -5.632 -9.471 73 HZ1 LYS 538 3HZ LYS 538 11.678 -7.971 -11.190 74 HZ2 LYS 538 1HZ LYS 538 12.029 -8.048 -9.588 75 HZ3 LYS 538 2HZ LYS 538 13.170 -7.581 -10.658 76 H LEU 539 H LEU 539 11.326 -0.471 -8.752 77 HA LEU 539 HA LEU 539 11.712 1.303 -10.065 78 HB2 LEU 539 2HB LEU 539 12.252 -0.699 -11.670 79 HB3 LEU 539 HB3 LEU 539 10.727 -0.345 -12.441 80 HG LEU 539 HG LEU 539 11.620 2.053 -12.855 81 HD11 LEU 539 1HD1 LEU 539 14.251 0.729 -11.974 82 HD12 LEU 539 2HD1 LEU 539 13.479 2.113 -11.188 83 HD13 LEU 539 3HD1 LEU 539 14.133 2.285 -12.809 84 HD21 LEU 539 3HD2 LEU 539 11.556 0.310 -14.635 85 HD22 LEU 539 1HD2 LEU 539 13.137 -0.294 -14.123 86 HD23 LEU 539 2HD2 LEU 539 12.988 1.333 -14.801 87 H ASP 540 H ASP 540 9.427 1.332 -8.678 88 HA ASP 540 HA ASP 540 7.445 2.858 -10.285 89 HB2 ASP 540 2HB ASP 540 7.098 0.033 -9.286 90 HB3 ASP 540 HB3 ASP 540 5.741 1.073 -8.985 91 H ARG 541 H ARG 541 7.349 1.260 -7.038 92 HA ARG 541 HA ARG 541 6.486 3.911 -5.918 93 HB2 ARG 541 2HB ARG 541 5.282 1.118 -5.653 94 HB3 ARG 541 HB3 ARG 541 4.872 2.427 -4.571 95 HG2 ARG 541 2HG ARG 541 4.382 2.380 -7.586 96 HG3 ARG 541 HG3 ARG 541 3.188 2.231 -6.308 97 HD2 ARG 541 2HD ARG 541 3.842 4.609 -5.559 98 HD3 ARG 541 HD3 ARG 541 4.803 4.717 -7.036 99 HE ARG 541 HE ARG 541 2.150 3.897 -7.681 100 HH11 ARG 541 1HH1 ARG 541 3.963 6.814 -6.740 101 HH12 ARG 541 2HH1 ARG 541 2.750 7.872 -7.413 102 HH21 ARG 541 1HH2 ARG 541 0.665 5.344 -8.572 103 HH22 ARG 541 2HH2 ARG 541 0.936 7.046 -8.454 104 H TYR 542 H TYR 542 7.608 0.652 -4.878 105 HA TYR 542 HA TYR 542 8.558 1.616 -2.348 106 HB2 TYR 542 2HB TYR 542 9.105 -0.519 -1.995 107 HB3 TYR 542 HB3 TYR 542 8.185 -0.850 -3.415 108 HD1 TYR 542 HD2 TYR 542 9.998 -0.186 -5.654 109 HD2 TYR 542 HD1 TYR 542 10.869 -2.068 -1.877 110 HE1 TYR 542 HE2 TYR 542 11.907 -1.309 -6.681 111 HE2 TYR 542 HE1 TYR 542 12.830 -3.189 -2.896 112 HH TYR 542 HH TYR 542 13.724 -2.737 -6.356 113 H SER 543 H SER 543 9.806 1.994 -5.479 114 HA SER 543 HA SER 543 12.470 2.828 -5.137 115 HB2 SER 543 2HB SER 543 10.124 3.707 -6.937 116 HB3 SER 543 HB3 SER 543 11.751 4.289 -7.158 117 HG SER 543 HG SER 543 12.397 2.112 -7.574 118 H GLU 544 H GLU 544 9.463 4.862 -5.089 119 HA GLU 544 HA GLU 544 11.033 7.226 -4.439 120 HB2 GLU 544 2HB GLU 544 8.872 8.378 -4.274 121 HB3 GLU 544 HB3 GLU 544 9.187 7.618 -5.855 122 HG2 GLU 544 2HG GLU 544 7.667 5.794 -5.354 123 HG3 GLU 544 HG3 GLU 544 7.396 6.367 -3.709 124 H TYR 545 H TYR 545 8.800 5.075 -2.698 125 HA TYR 545 HA TYR 545 8.938 6.618 -0.235 126 HB2 TYR 545 2HB TYR 545 8.279 3.649 -0.621 127 HB3 TYR 545 HB3 TYR 545 7.948 4.584 0.828 128 HD1 TYR 545 HD1 TYR 545 6.586 6.959 0.209 129 HD2 TYR 545 HD2 TYR 545 6.445 3.261 -2.000 130 HE1 TYR 545 HE1 TYR 545 4.490 7.703 -0.895 131 HE2 TYR 545 HE2 TYR 545 4.446 4.055 -3.218 132 HH TYR 545 HH TYR 545 2.815 5.704 -3.362 133 H GLY 546 H GLY 546 10.677 3.729 -1.407 134 HA2 GLY 546 2HA GLY 546 12.372 3.337 0.762 135 HA3 GLY 546 HA3 GLY 546 12.797 2.961 -0.919 136 H ALA 547 H ALA 547 12.782 5.589 -1.925 137 HA ALA 547 HA ALA 547 15.390 6.481 -1.068 138 HB1 ALA 547 3HB ALA 547 15.162 8.061 -3.020 139 HB2 ALA 547 1HB ALA 547 14.719 6.412 -3.479 140 HB3 ALA 547 2HB ALA 547 13.455 7.614 -3.177 141 H ALA 548 H ALA 548 12.148 7.449 -0.261 142 HA ALA 548 HA ALA 548 13.035 9.986 0.971 143 HB1 ALA 548 3HB ALA 548 10.878 9.884 -0.343 144 HB2 ALA 548 1HB ALA 548 10.273 8.647 0.768 145 HB3 ALA 548 2HB ALA 548 10.593 10.282 1.355 146 H VAL 549 H VAL 549 12.544 6.726 1.849 147 HA VAL 549 HA VAL 549 12.262 7.454 4.727 148 HB VAL 549 HB VAL 549 11.423 4.931 3.225 149 HG11 VAL 549 1HG1 VAL 549 10.340 4.214 5.383 150 HG12 VAL 549 2HG1 VAL 549 12.089 4.200 5.485 151 HG13 VAL 549 3HG1 VAL 549 11.182 5.524 6.227 152 HG21 VAL 549 3HG2 VAL 549 9.724 7.048 4.683 153 HG22 VAL 549 1HG2 VAL 549 9.906 6.956 2.932 154 HG23 VAL 549 2HG2 VAL 549 9.113 5.638 3.797 155 H LEU 550 H LEU 550 14.137 5.465 2.488 156 HA LEU 550 HA LEU 550 15.744 4.348 4.706 157 HB2 LEU 550 2HB LEU 550 16.018 3.583 1.784 158 HB3 LEU 550 HB3 LEU 550 16.450 2.629 3.180 159 HG LEU 550 HG LEU 550 13.582 3.331 2.398 160 HD11 LEU 550 1HD1 LEU 550 15.114 0.756 1.830 161 HD12 LEU 550 2HD1 LEU 550 14.690 1.992 0.631 162 HD13 LEU 550 3HD1 LEU 550 13.406 1.072 1.446 163 HD21 LEU 550 3HD2 LEU 550 12.904 1.550 3.895 164 HD22 LEU 550 1HD2 LEU 550 13.844 2.767 4.777 165 HD23 LEU 550 2HD2 LEU 550 14.599 1.221 4.329 166 H PHE 551 H PHE 551 16.066 5.994 1.602 167 HA PHE 551 HA PHE 551 18.971 6.207 1.807 168 HB2 PHE 551 2HB PHE 551 17.652 5.989 -0.333 169 HB3 PHE 551 HB3 PHE 551 17.132 7.656 -0.142 170 HD1 PHE 551 HD2 PHE 551 20.130 5.485 -0.650 171 HD2 PHE 551 HD1 PHE 551 18.547 9.495 -0.772 172 HE1 PHE 551 HE2 PHE 551 22.158 6.258 -1.865 173 HE2 PHE 551 HE1 PHE 551 20.575 10.264 -1.972 174 HZ PHE 551 HZ PHE 551 22.380 8.643 -2.529 Start of MODEL 9 1 H1 LEU 532 H1 LEU 532 0.832 3.196 -1.746 2 H2 LEU 532 H2 LEU 532 2.121 2.941 -0.785 3 H3 LEU 532 H3 LEU 532 0.838 1.931 -0.747 4 HA LEU 532 HA LEU 532 2.701 2.298 -3.048 5 HB2 LEU 532 2HB LEU 532 3.025 0.766 -0.711 6 HB3 LEU 532 HB3 LEU 532 2.493 -0.453 -1.814 7 HG LEU 532 HG LEU 532 4.779 1.486 -2.512 8 HD11 LEU 532 1HD1 LEU 532 5.364 0.555 -0.363 9 HD12 LEU 532 2HD1 LEU 532 6.386 -0.133 -1.628 10 HD13 LEU 532 3HD1 LEU 532 5.058 -1.099 -0.935 11 HD21 LEU 532 3HD2 LEU 532 4.183 -1.390 -3.422 12 HD22 LEU 532 1HD2 LEU 532 5.599 -0.446 -3.915 13 HD23 LEU 532 2HD2 LEU 532 3.991 0.064 -4.423 14 H VAL 533 H VAL 533 2.255 -0.352 -4.128 15 HA VAL 533 HA VAL 533 -0.533 -0.260 -5.160 16 HB VAL 533 HB VAL 533 1.983 -0.162 -6.879 17 HG11 VAL 533 1HG1 VAL 533 0.389 -0.207 -8.860 18 HG12 VAL 533 2HG1 VAL 533 0.485 -1.727 -8.003 19 HG13 VAL 533 3HG1 VAL 533 -0.911 -0.666 -7.752 20 HG21 VAL 533 3HG2 VAL 533 0.941 1.908 -7.858 21 HG22 VAL 533 1HG2 VAL 533 -0.398 1.758 -6.702 22 HG23 VAL 533 2HG2 VAL 533 1.235 2.102 -6.136 23 H ARG 534 H ARG 534 -1.191 -2.187 -6.086 24 HA ARG 534 HA ARG 534 -0.174 -4.501 -4.609 25 HB2 ARG 534 2HB ARG 534 -2.584 -4.275 -6.509 26 HB3 ARG 534 HB3 ARG 534 -2.144 -5.693 -5.591 27 HG2 ARG 534 2HG ARG 534 -3.740 -4.801 -4.215 28 HG3 ARG 534 HG3 ARG 534 -2.279 -4.189 -3.450 29 HD2 ARG 534 2HD ARG 534 -2.651 -1.952 -4.531 30 HD3 ARG 534 HD3 ARG 534 -4.021 -2.608 -5.428 31 HE ARG 534 HE ARG 534 -4.358 -3.018 -2.595 32 HH11 ARG 534 1HH1 ARG 534 -4.645 -0.439 -5.008 33 HH12 ARG 534 2HH1 ARG 534 -5.790 0.442 -4.045 34 HH21 ARG 534 1HH2 ARG 534 -5.872 -1.842 -1.436 35 HH22 ARG 534 2HH2 ARG 534 -6.479 -0.338 -2.061 36 H VAL 535 H VAL 535 -0.794 -3.881 -8.052 37 HA VAL 535 HA VAL 535 0.361 -6.390 -8.881 38 HB VAL 535 HB VAL 535 -0.118 -5.656 -11.194 39 HG11 VAL 535 1HG1 VAL 535 -2.446 -5.091 -9.281 40 HG12 VAL 535 2HG1 VAL 535 -2.568 -5.546 -10.990 41 HG13 VAL 535 3HG1 VAL 535 -1.920 -6.692 -9.810 42 HG21 VAL 535 3HG2 VAL 535 -1.034 -2.985 -9.992 43 HG22 VAL 535 1HG2 VAL 535 0.398 -3.218 -11.012 44 HG23 VAL 535 2HG2 VAL 535 -1.223 -3.503 -11.670 45 H ALA 536 H ALA 536 1.896 -3.337 -8.357 46 HA ALA 536 HA ALA 536 4.417 -4.316 -9.518 47 HB1 ALA 536 3HB ALA 536 3.043 -1.672 -10.311 48 HB2 ALA 536 1HB ALA 536 4.685 -2.166 -10.772 49 HB3 ALA 536 2HB ALA 536 3.292 -3.066 -11.384 50 H ARG 537 H ARG 537 6.135 -3.522 -8.505 51 HA ARG 537 HA ARG 537 5.908 -1.343 -6.485 52 HB2 ARG 537 2HB ARG 537 7.330 -4.000 -5.789 53 HB3 ARG 537 HB3 ARG 537 7.152 -2.580 -4.789 54 HG2 ARG 537 2HG ARG 537 5.474 -3.825 -3.868 55 HG3 ARG 537 HG3 ARG 537 4.515 -3.083 -5.128 56 HD2 ARG 537 2HD ARG 537 5.033 -5.166 -6.576 57 HD3 ARG 537 HD3 ARG 537 5.769 -5.893 -5.170 58 HE ARG 537 HE ARG 537 2.938 -5.561 -5.764 59 HH11 ARG 537 1HH1 ARG 537 5.113 -5.997 -2.996 60 HH12 ARG 537 2HH1 ARG 537 3.856 -6.726 -2.039 61 HH21 ARG 537 1HH2 ARG 537 1.446 -6.500 -4.551 62 HH22 ARG 537 2HH2 ARG 537 1.779 -7.022 -2.913 63 H LYS 538 H LYS 538 8.082 -3.738 -7.966 64 HA LYS 538 HA LYS 538 10.506 -2.399 -7.809 65 HB2 LYS 538 2HB LYS 538 11.311 -3.892 -9.566 66 HB3 LYS 538 HB3 LYS 538 10.388 -4.721 -8.320 67 HG2 LYS 538 2HG LYS 538 8.374 -4.761 -9.895 68 HG3 LYS 538 HG3 LYS 538 9.359 -3.966 -11.112 69 HD2 LYS 538 2HD LYS 538 9.329 -6.279 -11.648 70 HD3 LYS 538 HD3 LYS 538 10.950 -5.899 -11.094 71 HE2 LYS 538 2HE LYS 538 10.476 -6.936 -8.857 72 HE3 LYS 538 HE3 LYS 538 8.783 -7.203 -9.329 73 HZ1 LYS 538 3HZ LYS 538 9.565 -8.698 -11.075 74 HZ2 LYS 538 1HZ LYS 538 10.138 -9.202 -9.634 75 HZ3 LYS 538 2HZ LYS 538 11.134 -8.445 -10.684 76 H LEU 539 H LEU 539 11.373 -0.678 -8.657 77 HA LEU 539 HA LEU 539 11.695 1.261 -9.777 78 HB2 LEU 539 2HB LEU 539 10.654 -0.228 -12.242 79 HB3 LEU 539 HB3 LEU 539 11.686 1.185 -12.232 80 HG LEU 539 HG LEU 539 12.509 -1.565 -11.187 81 HD11 LEU 539 1HD1 LEU 539 13.929 -1.661 -13.219 82 HD12 LEU 539 2HD1 LEU 539 13.282 -0.109 -13.776 83 HD13 LEU 539 3HD1 LEU 539 12.217 -1.515 -13.651 84 HD21 LEU 539 3HD2 LEU 539 14.150 1.012 -11.539 85 HD22 LEU 539 1HD2 LEU 539 14.819 -0.587 -11.160 86 HD23 LEU 539 2HD2 LEU 539 13.762 0.221 -9.994 87 H ASP 540 H ASP 540 9.129 0.943 -8.456 88 HA ASP 540 HA ASP 540 7.317 2.594 -10.148 89 HB2 ASP 540 2HB ASP 540 6.951 -0.141 -9.535 90 HB3 ASP 540 HB3 ASP 540 5.913 0.608 -8.378 91 H ARG 541 H ARG 541 6.950 1.364 -6.835 92 HA ARG 541 HA ARG 541 6.449 4.191 -5.909 93 HB2 ARG 541 2HB ARG 541 4.800 1.683 -5.783 94 HB3 ARG 541 HB3 ARG 541 4.889 2.646 -4.320 95 HG2 ARG 541 2HG ARG 541 2.986 3.444 -5.406 96 HG3 ARG 541 HG3 ARG 541 4.190 4.700 -5.631 97 HD2 ARG 541 2HD ARG 541 4.593 3.899 -7.976 98 HD3 ARG 541 HD3 ARG 541 3.460 2.565 -7.715 99 HE ARG 541 HE ARG 541 2.230 5.120 -7.147 100 HH11 ARG 541 1HH1 ARG 541 3.136 3.077 -9.903 101 HH12 ARG 541 2HH1 ARG 541 1.941 3.819 -10.942 102 HH21 ARG 541 1HH2 ARG 541 0.719 6.001 -8.526 103 HH22 ARG 541 2HH2 ARG 541 0.586 5.446 -10.160 104 H TYR 542 H TYR 542 7.373 0.908 -4.743 105 HA TYR 542 HA TYR 542 8.427 1.794 -2.263 106 HB2 TYR 542 2HB TYR 542 8.998 -0.345 -1.968 107 HB3 TYR 542 HB3 TYR 542 8.048 -0.634 -3.387 108 HD1 TYR 542 HD2 TYR 542 9.784 0.097 -5.623 109 HD2 TYR 542 HD1 TYR 542 10.787 -1.865 -1.924 110 HE1 TYR 542 HE2 TYR 542 11.733 -0.915 -6.716 111 HE2 TYR 542 HE1 TYR 542 12.737 -2.937 -3.020 112 HH TYR 542 HH TYR 542 13.958 -3.160 -4.981 113 H SER 543 H SER 543 9.655 2.225 -5.418 114 HA SER 543 HA SER 543 12.359 2.984 -5.072 115 HB2 SER 543 2HB SER 543 10.020 3.800 -6.889 116 HB3 SER 543 HB3 SER 543 11.596 4.506 -7.092 117 HG SER 543 HG SER 543 12.434 2.417 -7.522 118 H GLU 544 H GLU 544 9.383 5.067 -4.966 119 HA GLU 544 HA GLU 544 11.039 7.402 -4.331 120 HB2 GLU 544 2HB GLU 544 8.888 8.604 -4.097 121 HB3 GLU 544 HB3 GLU 544 9.180 7.893 -5.701 122 HG2 GLU 544 2HG GLU 544 7.622 6.070 -5.225 123 HG3 GLU 544 HG3 GLU 544 7.400 6.623 -3.567 124 H TYR 545 H TYR 545 8.782 5.289 -2.562 125 HA TYR 545 HA TYR 545 9.026 6.761 -0.085 126 HB2 TYR 545 2HB TYR 545 8.358 3.794 -0.483 127 HB3 TYR 545 HB3 TYR 545 8.092 4.714 0.987 128 HD1 TYR 545 HD1 TYR 545 6.605 6.955 0.663 129 HD2 TYR 545 HD2 TYR 545 6.554 3.518 -1.936 130 HE1 TYR 545 HE1 TYR 545 4.381 7.649 -0.208 131 HE2 TYR 545 HE2 TYR 545 4.416 4.258 -2.887 132 HH TYR 545 HH TYR 545 2.674 7.185 -1.707 133 H GLY 546 H GLY 546 10.687 3.873 -1.370 134 HA2 GLY 546 2HA GLY 546 12.399 3.348 0.750 135 HA3 GLY 546 HA3 GLY 546 12.785 2.995 -0.935 136 H ALA 547 H ALA 547 12.877 5.646 -1.870 137 HA ALA 547 HA ALA 547 15.561 6.358 -1.064 138 HB1 ALA 547 3HB ALA 547 14.819 6.363 -3.457 139 HB2 ALA 547 1HB ALA 547 13.639 7.647 -3.097 140 HB3 ALA 547 2HB ALA 547 15.372 7.975 -2.981 141 H ALA 548 H ALA 548 12.411 7.445 -0.154 142 HA ALA 548 HA ALA 548 13.424 9.929 1.114 143 HB1 ALA 548 3HB ALA 548 11.261 9.948 -0.177 144 HB2 ALA 548 1HB ALA 548 10.602 8.730 0.928 145 HB3 ALA 548 2HB ALA 548 11.011 10.341 1.528 146 H VAL 549 H VAL 549 12.765 6.669 1.925 147 HA VAL 549 HA VAL 549 12.566 7.345 4.827 148 HB VAL 549 HB VAL 549 11.544 4.937 3.245 149 HG11 VAL 549 1HG1 VAL 549 12.182 4.072 5.470 150 HG12 VAL 549 2HG1 VAL 549 11.381 5.433 6.274 151 HG13 VAL 549 3HG1 VAL 549 10.437 4.219 5.404 152 HG21 VAL 549 3HG2 VAL 549 10.165 7.058 3.051 153 HG22 VAL 549 1HG2 VAL 549 9.290 5.778 3.896 154 HG23 VAL 549 2HG2 VAL 549 10.023 7.103 4.809 155 H LEU 550 H LEU 550 14.300 5.314 2.509 156 HA LEU 550 HA LEU 550 15.846 4.035 4.675 157 HB2 LEU 550 2HB LEU 550 16.056 3.350 1.721 158 HB3 LEU 550 HB3 LEU 550 16.445 2.338 3.091 159 HG LEU 550 HG LEU 550 13.618 3.214 2.367 160 HD11 LEU 550 1HD1 LEU 550 13.311 1.001 1.347 161 HD12 LEU 550 2HD1 LEU 550 15.002 0.575 1.702 162 HD13 LEU 550 3HD1 LEU 550 14.621 1.864 0.543 163 HD21 LEU 550 3HD2 LEU 550 14.549 1.006 4.231 164 HD22 LEU 550 1HD2 LEU 550 12.859 1.419 3.840 165 HD23 LEU 550 2HD2 LEU 550 13.863 2.569 4.728 166 H PHE 551 H PHE 551 16.236 5.738 1.611 167 HA PHE 551 HA PHE 551 19.146 5.806 1.784 168 HB2 PHE 551 2HB PHE 551 17.800 5.715 -0.344 169 HB3 PHE 551 HB3 PHE 551 17.369 7.393 -0.096 170 HD1 PHE 551 HD2 PHE 551 20.201 5.055 -0.734 171 HD2 PHE 551 HD1 PHE 551 18.930 9.173 -0.629 172 HE1 PHE 551 HE2 PHE 551 22.282 5.731 -1.900 173 HE2 PHE 551 HE1 PHE 551 21.013 9.842 -1.818 174 HZ PHE 551 HZ PHE 551 22.696 8.128 -2.438 Start of MODEL 10 1 H1 LEU 532 H1 LEU 532 1.953 -1.502 0.615 2 H2 LEU 532 H2 LEU 532 1.229 -0.077 0.393 3 H3 LEU 532 H3 LEU 532 2.753 -0.121 0.964 4 HA LEU 532 HA LEU 532 2.755 0.524 -1.417 5 HB2 LEU 532 2HB LEU 532 4.402 -1.358 -0.126 6 HB3 LEU 532 HB3 LEU 532 3.913 -2.277 -1.504 7 HG LEU 532 HG LEU 532 6.061 -1.222 -1.860 8 HD11 LEU 532 1HD1 LEU 532 5.783 -0.223 -4.017 9 HD12 LEU 532 2HD1 LEU 532 4.133 0.295 -3.655 10 HD13 LEU 532 3HD1 LEU 532 4.506 -1.428 -3.847 11 HD21 LEU 532 3HD2 LEU 532 4.754 1.519 -1.471 12 HD22 LEU 532 1HD2 LEU 532 6.425 1.209 -1.914 13 HD23 LEU 532 2HD2 LEU 532 5.836 0.719 -0.325 14 H VAL 533 H VAL 533 2.380 -0.109 -3.673 15 HA VAL 533 HA VAL 533 -0.048 -1.498 -4.290 16 HB VAL 533 HB VAL 533 2.298 -0.927 -6.143 17 HG11 VAL 533 1HG1 VAL 533 0.839 -2.522 -7.247 18 HG12 VAL 533 2HG1 VAL 533 -0.615 -1.663 -6.724 19 HG13 VAL 533 3HG1 VAL 533 0.465 -0.956 -7.946 20 HG21 VAL 533 3HG2 VAL 533 -0.188 0.776 -5.557 21 HG22 VAL 533 1HG2 VAL 533 1.478 1.206 -5.142 22 HG23 VAL 533 2HG2 VAL 533 0.992 1.112 -6.833 23 H ARG 534 H ARG 534 -0.378 -3.489 -5.183 24 HA ARG 534 HA ARG 534 1.290 -5.545 -3.917 25 HB2 ARG 534 2HB ARG 534 -1.433 -5.713 -5.326 26 HB3 ARG 534 HB3 ARG 534 -0.615 -7.063 -4.573 27 HG2 ARG 534 2HG ARG 534 -2.074 -6.397 -2.895 28 HG3 ARG 534 HG3 ARG 534 -0.566 -5.678 -2.374 29 HD2 ARG 534 2HD ARG 534 -1.338 -3.432 -3.228 30 HD3 ARG 534 HD3 ARG 534 -2.780 -4.157 -3.885 31 HE ARG 534 HE ARG 534 -2.142 -3.552 -1.082 32 HH11 ARG 534 1HH1 ARG 534 -4.407 -5.355 -3.127 33 HH12 ARG 534 2HH1 ARG 534 -5.633 -5.386 -1.885 34 HH21 ARG 534 1HH2 ARG 534 -3.766 -3.648 0.465 35 HH22 ARG 534 2HH2 ARG 534 -5.263 -4.451 0.110 36 H VAL 535 H VAL 535 0.077 -4.955 -7.195 37 HA VAL 535 HA VAL 535 1.453 -7.251 -8.317 38 HB VAL 535 HB VAL 535 0.504 -6.579 -10.490 39 HG11 VAL 535 1HG1 VAL 535 -1.576 -6.433 -8.248 40 HG12 VAL 535 2HG1 VAL 535 -1.851 -6.896 -9.936 41 HG13 VAL 535 3HG1 VAL 535 -0.857 -7.921 -8.887 42 HG21 VAL 535 3HG2 VAL 535 -0.626 -4.122 -9.048 43 HG22 VAL 535 1HG2 VAL 535 0.635 -4.095 -10.302 44 HG23 VAL 535 2HG2 VAL 535 -1.001 -4.634 -10.697 45 H ALA 536 H ALA 536 2.544 -4.004 -7.817 46 HA ALA 536 HA ALA 536 4.964 -4.471 -9.426 47 HB1 ALA 536 3HB ALA 536 2.973 -2.192 -10.019 48 HB2 ALA 536 1HB ALA 536 4.587 -2.376 -10.735 49 HB3 ALA 536 2HB ALA 536 3.319 -3.556 -11.083 50 H ARG 537 H ARG 537 6.485 -3.988 -8.089 51 HA ARG 537 HA ARG 537 6.326 -1.562 -6.312 52 HB2 ARG 537 2HB ARG 537 7.855 -4.161 -5.725 53 HB3 ARG 537 HB3 ARG 537 7.817 -2.709 -4.731 54 HG2 ARG 537 2HG ARG 537 6.102 -3.673 -3.602 55 HG3 ARG 537 HG3 ARG 537 5.095 -3.262 -4.976 56 HD2 ARG 537 2HD ARG 537 4.720 -5.599 -4.485 57 HD3 ARG 537 HD3 ARG 537 5.593 -5.513 -6.004 58 HE ARG 537 HE ARG 537 7.126 -5.860 -3.463 59 HH11 ARG 537 1HH1 ARG 537 5.925 -7.520 -6.346 60 HH12 ARG 537 2HH1 ARG 537 7.095 -8.804 -6.202 61 HH21 ARG 537 1HH2 ARG 537 8.583 -7.540 -3.323 62 HH22 ARG 537 2HH2 ARG 537 8.545 -8.832 -4.484 63 H LYS 538 H LYS 538 8.551 -3.818 -7.951 64 HA LYS 538 HA LYS 538 10.890 -2.315 -7.855 65 HB2 LYS 538 2HB LYS 538 10.726 -4.715 -8.386 66 HB3 LYS 538 HB3 LYS 538 9.969 -4.353 -9.934 67 HG2 LYS 538 2HG LYS 538 12.024 -3.270 -10.743 68 HG3 LYS 538 HG3 LYS 538 12.753 -3.362 -9.135 69 HD2 LYS 538 2HD LYS 538 13.739 -5.106 -10.454 70 HD3 LYS 538 HD3 LYS 538 12.696 -5.877 -9.277 71 HE2 LYS 538 2HE LYS 538 10.930 -6.209 -11.049 72 HE3 LYS 538 HE3 LYS 538 11.932 -5.324 -12.221 73 HZ1 LYS 538 3HZ LYS 538 12.190 -7.741 -12.425 74 HZ2 LYS 538 1HZ LYS 538 12.726 -7.884 -10.894 75 HZ3 LYS 538 2HZ LYS 538 13.618 -7.074 -12.000 76 H LEU 539 H LEU 539 11.542 -0.512 -8.742 77 HA LEU 539 HA LEU 539 11.567 1.458 -9.854 78 HB2 LEU 539 2HB LEU 539 11.201 -0.492 -12.175 79 HB3 LEU 539 HB3 LEU 539 11.225 1.223 -12.456 80 HG LEU 539 HG LEU 539 13.461 1.411 -11.299 81 HD11 LEU 539 1HD1 LEU 539 14.857 -0.655 -11.146 82 HD12 LEU 539 2HD1 LEU 539 13.445 -1.645 -11.522 83 HD13 LEU 539 3HD1 LEU 539 13.518 -0.719 -10.008 84 HD21 LEU 539 3HD2 LEU 539 13.214 1.415 -13.765 85 HD22 LEU 539 1HD2 LEU 539 13.304 -0.355 -13.795 86 HD23 LEU 539 2HD2 LEU 539 14.706 0.601 -13.295 87 H ASP 540 H ASP 540 9.287 1.008 -8.444 88 HA ASP 540 HA ASP 540 7.224 2.478 -9.997 89 HB2 ASP 540 2HB ASP 540 7.063 -0.289 -9.404 90 HB3 ASP 540 HB3 ASP 540 6.034 0.382 -8.193 91 H ARG 541 H ARG 541 6.790 1.241 -6.739 92 HA ARG 541 HA ARG 541 6.349 4.081 -5.840 93 HB2 ARG 541 2HB ARG 541 4.834 1.509 -5.481 94 HB3 ARG 541 HB3 ARG 541 4.965 2.540 -4.066 95 HG2 ARG 541 2HG ARG 541 2.947 3.155 -5.124 96 HG3 ARG 541 HG3 ARG 541 4.050 4.483 -5.422 97 HD2 ARG 541 2HD ARG 541 4.471 3.617 -7.737 98 HD3 ARG 541 HD3 ARG 541 3.404 2.243 -7.422 99 HE ARG 541 HE ARG 541 2.024 4.691 -6.875 100 HH11 ARG 541 1HH1 ARG 541 3.103 2.784 -9.665 101 HH12 ARG 541 2HH1 ARG 541 1.901 3.491 -10.714 102 HH21 ARG 541 1HH2 ARG 541 0.513 5.557 -8.284 103 HH22 ARG 541 2HH2 ARG 541 0.462 5.036 -9.937 104 H TYR 542 H TYR 542 7.531 0.893 -4.717 105 HA TYR 542 HA TYR 542 8.629 1.811 -2.259 106 HB2 TYR 542 2HB TYR 542 9.273 -0.323 -2.016 107 HB3 TYR 542 HB3 TYR 542 8.319 -0.649 -3.427 108 HD1 TYR 542 HD2 TYR 542 10.009 0.210 -5.683 109 HD2 TYR 542 HD1 TYR 542 11.149 -1.746 -2.023 110 HE1 TYR 542 HE2 TYR 542 12.013 -0.616 -6.800 111 HE2 TYR 542 HE1 TYR 542 13.176 -2.659 -3.151 112 HH TYR 542 HH TYR 542 13.947 -1.913 -6.584 113 H SER 543 H SER 543 9.672 2.374 -5.433 114 HA SER 543 HA SER 543 12.385 3.153 -5.179 115 HB2 SER 543 2HB SER 543 9.993 3.968 -6.935 116 HB3 SER 543 HB3 SER 543 11.578 4.651 -7.159 117 HG SER 543 HG SER 543 12.385 2.581 -7.625 118 H GLU 544 H GLU 544 9.348 5.137 -4.972 119 HA GLU 544 HA GLU 544 10.960 7.532 -4.413 120 HB2 GLU 544 2HB GLU 544 8.784 8.680 -4.178 121 HB3 GLU 544 HB3 GLU 544 9.084 7.957 -5.764 122 HG2 GLU 544 2HG GLU 544 7.575 6.091 -5.256 123 HG3 GLU 544 HG3 GLU 544 7.337 6.662 -3.606 124 H TYR 545 H TYR 545 8.775 5.395 -2.595 125 HA TYR 545 HA TYR 545 9.024 6.928 -0.131 126 HB2 TYR 545 2HB TYR 545 8.277 3.973 -0.513 127 HB3 TYR 545 HB3 TYR 545 8.024 4.927 0.949 128 HD1 TYR 545 HD1 TYR 545 6.663 7.263 0.485 129 HD2 TYR 545 HD2 TYR 545 6.445 3.679 -1.885 130 HE1 TYR 545 HE1 TYR 545 4.517 8.046 -0.493 131 HE2 TYR 545 HE2 TYR 545 4.380 4.492 -2.954 132 HH TYR 545 HH TYR 545 2.841 7.616 -2.034 133 H GLY 546 H GLY 546 10.599 3.965 -1.367 134 HA2 GLY 546 2HA GLY 546 12.184 3.414 0.839 135 HA3 GLY 546 HA3 GLY 546 12.606 2.933 -0.808 136 H ALA 547 H ALA 547 12.915 5.566 -1.854 137 HA ALA 547 HA ALA 547 15.632 6.057 -0.992 138 HB1 ALA 547 3HB ALA 547 13.874 7.477 -3.101 139 HB2 ALA 547 1HB ALA 547 15.627 7.665 -2.949 140 HB3 ALA 547 2HB ALA 547 14.939 6.100 -3.416 141 H ALA 548 H ALA 548 12.580 7.397 -0.139 142 HA ALA 548 HA ALA 548 13.773 9.810 1.130 143 HB1 ALA 548 3HB ALA 548 11.652 10.011 -0.211 144 HB2 ALA 548 1HB ALA 548 10.865 8.851 0.874 145 HB3 ALA 548 2HB ALA 548 11.381 10.420 1.488 146 H VAL 549 H VAL 549 12.824 6.627 1.928 147 HA VAL 549 HA VAL 549 12.613 7.313 4.826 148 HB VAL 549 HB VAL 549 11.425 4.995 3.216 149 HG11 VAL 549 1HG1 VAL 549 11.953 4.087 5.442 150 HG12 VAL 549 2HG1 VAL 549 11.215 5.488 6.246 151 HG13 VAL 549 3HG1 VAL 549 10.222 4.346 5.328 152 HG21 VAL 549 3HG2 VAL 549 10.222 7.227 2.997 153 HG22 VAL 549 1HG2 VAL 549 9.238 6.018 3.814 154 HG23 VAL 549 2HG2 VAL 549 10.048 7.276 4.751 155 H LEU 550 H LEU 550 14.224 5.145 2.555 156 HA LEU 550 HA LEU 550 15.646 3.771 4.757 157 HB2 LEU 550 2HB LEU 550 15.837 3.041 1.823 158 HB3 LEU 550 HB3 LEU 550 16.139 2.024 3.193 159 HG LEU 550 HG LEU 550 13.390 3.094 2.417 160 HD11 LEU 550 1HD1 LEU 550 14.571 0.358 1.806 161 HD12 LEU 550 2HD1 LEU 550 14.299 1.660 0.623 162 HD13 LEU 550 3HD1 LEU 550 12.920 0.906 1.437 163 HD21 LEU 550 3HD2 LEU 550 14.107 0.854 4.330 164 HD22 LEU 550 1HD2 LEU 550 12.473 1.411 3.894 165 HD23 LEU 550 2HD2 LEU 550 13.559 2.476 4.794 166 H PHE 551 H PHE 551 16.204 5.422 1.685 167 HA PHE 551 HA PHE 551 19.116 5.273 1.908 168 HB2 PHE 551 2HB PHE 551 17.780 5.274 -0.233 169 HB3 PHE 551 HB3 PHE 551 17.512 6.991 0.001 170 HD1 PHE 551 HD2 PHE 551 20.135 4.401 -0.562 171 HD2 PHE 551 HD1 PHE 551 19.224 8.610 -0.563 172 HE1 PHE 551 HE2 PHE 551 22.278 4.857 -1.725 173 HE2 PHE 551 HE1 PHE 551 21.375 9.067 -1.717 174 HZ PHE 551 HZ PHE 551 22.896 7.192 -2.308 Start of MODEL 11 1 H1 LEU 532 H1 LEU 532 3.085 -1.908 1.325 2 H2 LEU 532 H2 LEU 532 2.140 -2.716 0.280 3 H3 LEU 532 H3 LEU 532 1.550 -1.443 1.102 4 HA LEU 532 HA LEU 532 3.050 0.122 -0.014 5 HB2 LEU 532 2HB LEU 532 4.795 -1.714 -0.325 6 HB3 LEU 532 HB3 LEU 532 3.910 -2.304 -1.697 7 HG LEU 532 HG LEU 532 4.145 0.421 -2.353 8 HD11 LEU 532 1HD1 LEU 532 6.703 -0.349 -0.874 9 HD12 LEU 532 2HD1 LEU 532 5.545 0.907 -0.375 10 HD13 LEU 532 3HD1 LEU 532 6.471 1.075 -1.870 11 HD21 LEU 532 3HD2 LEU 532 5.956 -0.265 -3.869 12 HD22 LEU 532 1HD2 LEU 532 4.636 -1.423 -3.897 13 HD23 LEU 532 2HD2 LEU 532 6.132 -1.807 -3.008 14 H VAL 533 H VAL 533 2.496 -1.799 -2.861 15 HA VAL 533 HA VAL 533 -0.191 -0.767 -3.440 16 HB VAL 533 HB VAL 533 2.212 -0.184 -5.243 17 HG11 VAL 533 1HG1 VAL 533 0.520 1.026 -6.707 18 HG12 VAL 533 2HG1 VAL 533 0.324 -0.715 -6.682 19 HG13 VAL 533 3HG1 VAL 533 -0.775 0.310 -5.734 20 HG21 VAL 533 3HG2 VAL 533 2.121 1.524 -3.452 21 HG22 VAL 533 1HG2 VAL 533 1.523 2.254 -4.933 22 HG23 VAL 533 2HG2 VAL 533 0.384 1.746 -3.703 23 H ARG 534 H ARG 534 -1.193 -1.953 -5.023 24 HA ARG 534 HA ARG 534 -0.557 -4.749 -4.723 25 HB2 ARG 534 2HB ARG 534 -2.807 -3.315 -6.246 26 HB3 ARG 534 HB3 ARG 534 -2.640 -5.057 -6.196 27 HG2 ARG 534 2HG ARG 534 -4.220 -4.562 -4.546 28 HG3 ARG 534 HG3 ARG 534 -2.762 -5.016 -3.685 29 HD2 ARG 534 2HD ARG 534 -2.282 -2.673 -3.105 30 HD3 ARG 534 HD3 ARG 534 -3.538 -2.079 -4.183 31 HE ARG 534 HE ARG 534 -3.823 -3.204 -1.487 32 HH11 ARG 534 1HH1 ARG 534 -5.665 -2.471 -4.421 33 HH12 ARG 534 2HH1 ARG 534 -7.172 -2.413 -3.563 34 HH21 ARG 534 1HH2 ARG 534 -5.795 -3.122 -0.447 35 HH22 ARG 534 2HH2 ARG 534 -7.241 -2.792 -1.346 36 H VAL 535 H VAL 535 -0.984 -2.875 -7.707 37 HA VAL 535 HA VAL 535 0.091 -5.085 -9.325 38 HB VAL 535 HB VAL 535 -0.704 -3.836 -11.272 39 HG11 VAL 535 1HG1 VAL 535 -3.107 -3.956 -10.822 40 HG12 VAL 535 2HG1 VAL 535 -2.293 -5.303 -10.026 41 HG13 VAL 535 3HG1 VAL 535 -2.831 -3.897 -9.081 42 HG21 VAL 535 3HG2 VAL 535 -0.268 -1.481 -10.491 43 HG22 VAL 535 1HG2 VAL 535 -1.916 -1.695 -11.079 44 HG23 VAL 535 2HG2 VAL 535 -1.603 -1.623 -9.336 45 H ALA 536 H ALA 536 1.632 -2.485 -7.859 46 HA ALA 536 HA ALA 536 3.869 -2.443 -9.810 47 HB1 ALA 536 3HB ALA 536 3.801 0.071 -9.711 48 HB2 ALA 536 1HB ALA 536 2.322 -0.579 -10.408 49 HB3 ALA 536 2HB ALA 536 2.333 -0.008 -8.732 50 H ARG 537 H ARG 537 5.800 -2.330 -8.835 51 HA ARG 537 HA ARG 537 6.131 -1.191 -6.187 52 HB2 ARG 537 2HB ARG 537 7.572 -3.185 -5.457 53 HB3 ARG 537 HB3 ARG 537 5.830 -3.244 -5.189 54 HG2 ARG 537 2HG ARG 537 6.885 -4.487 -7.735 55 HG3 ARG 537 HG3 ARG 537 7.191 -5.313 -6.223 56 HD2 ARG 537 2HD ARG 537 4.846 -5.593 -5.746 57 HD3 ARG 537 HD3 ARG 537 4.354 -4.493 -7.033 58 HE ARG 537 HE ARG 537 5.928 -6.403 -8.263 59 HH11 ARG 537 1HH1 ARG 537 2.746 -6.372 -6.709 60 HH12 ARG 537 2HH1 ARG 537 2.242 -7.813 -7.533 61 HH21 ARG 537 1HH2 ARG 537 5.181 -8.241 -9.319 62 HH22 ARG 537 2HH2 ARG 537 3.567 -8.815 -9.016 63 H LYS 538 H LYS 538 7.980 -3.309 -8.378 64 HA LYS 538 HA LYS 538 10.401 -1.889 -7.882 65 HB2 LYS 538 2HB LYS 538 9.724 -4.159 -9.786 66 HB3 LYS 538 HB3 LYS 538 11.349 -3.507 -9.600 67 HG2 LYS 538 2HG LYS 538 11.276 -4.002 -7.141 68 HG3 LYS 538 HG3 LYS 538 9.682 -4.729 -7.335 69 HD2 LYS 538 2HD LYS 538 10.627 -6.420 -8.888 70 HD3 LYS 538 HD3 LYS 538 12.223 -5.692 -8.784 71 HE2 LYS 538 2HE LYS 538 10.711 -6.865 -6.359 72 HE3 LYS 538 HE3 LYS 538 11.893 -7.775 -7.313 73 HZ1 LYS 538 3HZ LYS 538 12.513 -5.287 -5.799 74 HZ2 LYS 538 1HZ LYS 538 13.590 -6.118 -6.717 75 HZ3 LYS 538 2HZ LYS 538 12.951 -6.799 -5.374 76 H LEU 539 H LEU 539 11.450 -0.375 -8.890 77 HA LEU 539 HA LEU 539 11.798 1.493 -10.131 78 HB2 LEU 539 2HB LEU 539 10.764 -0.109 -12.529 79 HB3 LEU 539 HB3 LEU 539 11.772 1.324 -12.591 80 HG LEU 539 HG LEU 539 12.643 -1.379 -11.415 81 HD11 LEU 539 1HD1 LEU 539 12.351 -1.453 -13.882 82 HD12 LEU 539 2HD1 LEU 539 14.058 -1.555 -13.435 83 HD13 LEU 539 3HD1 LEU 539 13.400 -0.030 -14.057 84 HD21 LEU 539 3HD2 LEU 539 14.937 -0.369 -11.416 85 HD22 LEU 539 1HD2 LEU 539 13.862 0.496 -10.326 86 HD23 LEU 539 2HD2 LEU 539 14.257 1.188 -11.906 87 H ASP 540 H ASP 540 9.407 1.251 -8.725 88 HA ASP 540 HA ASP 540 7.450 2.875 -10.313 89 HB2 ASP 540 2HB ASP 540 7.208 0.050 -9.296 90 HB3 ASP 540 HB3 ASP 540 5.815 1.032 -8.975 91 H ARG 541 H ARG 541 7.554 1.315 -7.062 92 HA ARG 541 HA ARG 541 6.467 3.876 -5.923 93 HB2 ARG 541 2HB ARG 541 5.389 1.023 -5.752 94 HB3 ARG 541 HB3 ARG 541 4.924 2.250 -4.603 95 HG2 ARG 541 2HG ARG 541 4.453 2.392 -7.626 96 HG3 ARG 541 HG3 ARG 541 3.264 1.983 -6.426 97 HD2 ARG 541 2HD ARG 541 3.682 4.331 -5.385 98 HD3 ARG 541 HD3 ARG 541 4.658 4.679 -6.812 99 HE ARG 541 HE ARG 541 2.038 3.696 -7.517 100 HH11 ARG 541 1HH1 ARG 541 3.828 6.662 -6.649 101 HH12 ARG 541 2HH1 ARG 541 2.578 7.685 -7.309 102 HH21 ARG 541 1HH2 ARG 541 0.517 5.098 -8.392 103 HH22 ARG 541 2HH2 ARG 541 0.761 6.813 -8.290 104 H TYR 542 H TYR 542 7.737 0.658 -4.914 105 HA TYR 542 HA TYR 542 8.668 1.646 -2.392 106 HB2 TYR 542 2HB TYR 542 9.272 -0.460 -2.028 107 HB3 TYR 542 HB3 TYR 542 8.299 -0.803 -3.430 108 HD1 TYR 542 HD2 TYR 542 10.157 -0.059 -5.675 109 HD2 TYR 542 HD1 TYR 542 10.846 -2.196 -1.986 110 HE1 TYR 542 HE2 TYR 542 12.002 -1.252 -6.719 111 HE2 TYR 542 HE1 TYR 542 12.726 -3.409 -3.044 112 HH TYR 542 HH TYR 542 13.703 -2.817 -6.453 113 H SER 543 H SER 543 9.871 2.117 -5.512 114 HA SER 543 HA SER 543 12.527 2.999 -5.167 115 HB2 SER 543 2HB SER 543 10.160 3.780 -6.981 116 HB3 SER 543 HB3 SER 543 11.757 4.462 -7.183 117 HG SER 543 HG SER 543 12.537 2.320 -7.592 118 H GLU 544 H GLU 544 9.447 4.920 -5.125 119 HA GLU 544 HA GLU 544 10.940 7.361 -4.524 120 HB2 GLU 544 2HB GLU 544 8.736 8.434 -4.331 121 HB3 GLU 544 HB3 GLU 544 9.041 7.670 -5.903 122 HG2 GLU 544 2HG GLU 544 7.580 5.807 -5.348 123 HG3 GLU 544 HG3 GLU 544 7.351 6.383 -3.703 124 H TYR 545 H TYR 545 8.806 5.160 -2.715 125 HA TYR 545 HA TYR 545 8.934 6.725 -0.272 126 HB2 TYR 545 2HB TYR 545 8.331 3.738 -0.610 127 HB3 TYR 545 HB3 TYR 545 7.943 4.716 0.793 128 HD1 TYR 545 HD1 TYR 545 6.530 7.036 0.069 129 HD2 TYR 545 HD2 TYR 545 6.547 3.249 -1.988 130 HE1 TYR 545 HE1 TYR 545 4.443 7.663 -1.118 131 HE2 TYR 545 HE2 TYR 545 4.516 3.873 -3.202 132 HH TYR 545 HH TYR 545 2.843 7.026 -2.661 133 H GLY 546 H GLY 546 10.688 3.823 -1.444 134 HA2 GLY 546 2HA GLY 546 12.322 3.390 0.751 135 HA3 GLY 546 HA3 GLY 546 12.782 3.000 -0.913 136 H ALA 547 H ALA 547 12.864 5.642 -1.905 137 HA ALA 547 HA ALA 547 15.506 6.393 -1.001 138 HB1 ALA 547 3HB ALA 547 15.359 7.986 -2.951 139 HB2 ALA 547 1HB ALA 547 14.833 6.367 -3.427 140 HB3 ALA 547 2HB ALA 547 13.636 7.634 -3.119 141 H ALA 548 H ALA 548 12.304 7.463 -0.230 142 HA ALA 548 HA ALA 548 13.244 9.980 1.028 143 HB1 ALA 548 3HB ALA 548 10.811 10.372 1.339 144 HB2 ALA 548 1HB ALA 548 11.147 9.983 -0.352 145 HB3 ALA 548 2HB ALA 548 10.446 8.754 0.714 146 H VAL 549 H VAL 549 12.575 6.729 1.872 147 HA VAL 549 HA VAL 549 12.254 7.443 4.749 148 HB VAL 549 HB VAL 549 11.353 4.970 3.184 149 HG11 VAL 549 1HG1 VAL 549 11.048 5.553 6.180 150 HG12 VAL 549 2HG1 VAL 549 10.208 4.255 5.309 151 HG13 VAL 549 3HG1 VAL 549 11.963 4.214 5.461 152 HG21 VAL 549 3HG2 VAL 549 9.925 7.050 2.884 153 HG22 VAL 549 1HG2 VAL 549 9.057 5.764 3.717 154 HG23 VAL 549 2HG2 VAL 549 9.713 7.130 4.631 155 H LEU 550 H LEU 550 14.119 5.405 2.531 156 HA LEU 550 HA LEU 550 15.610 4.213 4.793 157 HB2 LEU 550 2HB LEU 550 15.951 3.454 1.869 158 HB3 LEU 550 HB3 LEU 550 16.303 2.493 3.285 159 HG LEU 550 HG LEU 550 13.494 3.294 2.414 160 HD11 LEU 550 1HD1 LEU 550 14.926 0.653 1.866 161 HD12 LEU 550 2HD1 LEU 550 14.614 1.922 0.670 162 HD13 LEU 550 3HD1 LEU 550 13.255 1.072 1.418 163 HD21 LEU 550 3HD2 LEU 550 13.651 2.699 4.796 164 HD22 LEU 550 1HD2 LEU 550 14.377 1.147 4.361 165 HD23 LEU 550 2HD2 LEU 550 12.707 1.525 3.874 166 H PHE 551 H PHE 551 16.083 5.852 1.699 167 HA PHE 551 HA PHE 551 18.981 6.021 2.022 168 HB2 PHE 551 2HB PHE 551 17.759 5.817 -0.171 169 HB3 PHE 551 HB3 PHE 551 17.257 7.496 0.007 170 HD1 PHE 551 HD2 PHE 551 20.213 5.252 -0.393 171 HD2 PHE 551 HD1 PHE 551 18.751 9.313 -0.532 172 HE1 PHE 551 HE2 PHE 551 22.322 5.972 -1.458 173 HE2 PHE 551 HE1 PHE 551 20.867 10.025 -1.603 174 HZ PHE 551 HZ PHE 551 22.660 8.371 -2.077 Start of MODEL 12 1 H1 LEU 532 H1 LEU 532 0.954 -0.796 -0.051 2 H2 LEU 532 H2 LEU 532 2.080 0.283 0.383 3 H3 LEU 532 H3 LEU 532 2.501 -1.231 -0.077 4 HA LEU 532 HA LEU 532 1.198 0.800 -1.839 5 HB2 LEU 532 2HB LEU 532 3.330 1.164 -2.985 6 HB3 LEU 532 HB3 LEU 532 3.430 1.504 -1.292 7 HG LEU 532 HG LEU 532 4.504 -0.872 -1.007 8 HD11 LEU 532 1HD1 LEU 532 4.098 -1.902 -3.145 9 HD12 LEU 532 2HD1 LEU 532 5.828 -1.552 -3.084 10 HD13 LEU 532 3HD1 LEU 532 4.752 -0.509 -4.028 11 HD21 LEU 532 3HD2 LEU 532 5.722 1.293 -0.774 12 HD22 LEU 532 1HD2 LEU 532 6.007 1.294 -2.518 13 HD23 LEU 532 2HD2 LEU 532 6.726 0.037 -1.501 14 H VAL 533 H VAL 533 2.011 0.099 -4.309 15 HA VAL 533 HA VAL 533 -0.016 -1.698 -4.998 16 HB VAL 533 HB VAL 533 2.379 -0.918 -6.724 17 HG11 VAL 533 1HG1 VAL 533 -0.336 -2.095 -7.494 18 HG12 VAL 533 2HG1 VAL 533 0.748 -1.296 -8.654 19 HG13 VAL 533 3HG1 VAL 533 1.275 -2.766 -7.855 20 HG21 VAL 533 3HG2 VAL 533 -0.410 0.368 -6.540 21 HG22 VAL 533 1HG2 VAL 533 1.052 1.083 -5.852 22 HG23 VAL 533 2HG2 VAL 533 0.910 0.893 -7.598 23 H ARG 534 H ARG 534 -0.129 -3.704 -5.808 24 HA ARG 534 HA ARG 534 1.734 -5.628 -4.554 25 HB2 ARG 534 2HB ARG 534 -0.947 -6.178 -5.955 26 HB3 ARG 534 HB3 ARG 534 0.012 -7.313 -5.031 27 HG2 ARG 534 2HG ARG 534 -1.447 -6.728 -3.386 28 HG3 ARG 534 HG3 ARG 534 -0.230 -5.506 -3.062 29 HD2 ARG 534 2HD ARG 534 -1.626 -3.840 -4.407 30 HD3 ARG 534 HD3 ARG 534 -2.782 -5.127 -4.739 31 HE ARG 534 HE ARG 534 -2.278 -4.790 -1.895 32 HH11 ARG 534 1HH1 ARG 534 -4.242 -3.453 -4.533 33 HH12 ARG 534 2HH1 ARG 534 -5.455 -2.863 -3.442 34 HH21 ARG 534 1HH2 ARG 534 -3.894 -4.029 -0.560 35 HH22 ARG 534 2HH2 ARG 534 -5.256 -3.179 -1.232 36 H VAL 535 H VAL 535 0.305 -5.182 -7.776 37 HA VAL 535 HA VAL 535 1.791 -7.286 -9.005 38 HB VAL 535 HB VAL 535 0.962 -6.442 -11.179 39 HG11 VAL 535 1HG1 VAL 535 -0.475 -7.905 -9.765 40 HG12 VAL 535 2HG1 VAL 535 -1.214 -6.476 -9.029 41 HG13 VAL 535 3HG1 VAL 535 -1.428 -6.796 -10.758 42 HG21 VAL 535 3HG2 VAL 535 -0.534 -4.476 -11.316 43 HG22 VAL 535 1HG2 VAL 535 -0.274 -4.096 -9.616 44 HG23 VAL 535 2HG2 VAL 535 1.062 -3.964 -10.770 45 H ALA 536 H ALA 536 2.770 -3.995 -8.396 46 HA ALA 536 HA ALA 536 5.352 -4.467 -9.736 47 HB1 ALA 536 3HB ALA 536 5.105 -2.336 -11.036 48 HB2 ALA 536 1HB ALA 536 3.876 -3.503 -11.520 49 HB3 ALA 536 2HB ALA 536 3.443 -2.161 -10.451 50 H ARG 537 H ARG 537 6.784 -3.984 -8.335 51 HA ARG 537 HA ARG 537 6.455 -1.664 -6.449 52 HB2 ARG 537 2HB ARG 537 8.000 -4.290 -5.964 53 HB3 ARG 537 HB3 ARG 537 7.989 -2.885 -4.924 54 HG2 ARG 537 2HG ARG 537 6.366 -4.077 -3.846 55 HG3 ARG 537 HG3 ARG 537 5.348 -3.196 -4.969 56 HD2 ARG 537 2HD ARG 537 4.639 -5.526 -4.860 57 HD3 ARG 537 HD3 ARG 537 5.261 -5.209 -6.469 58 HE ARG 537 HE ARG 537 7.354 -6.210 -4.739 59 HH11 ARG 537 1HH1 ARG 537 4.463 -7.430 -6.395 60 HH12 ARG 537 2HH1 ARG 537 5.142 -9.023 -6.582 61 HH21 ARG 537 1HH2 ARG 537 8.158 -8.282 -5.019 62 HH22 ARG 537 2HH2 ARG 537 7.192 -9.498 -5.787 63 H LYS 538 H LYS 538 8.871 -3.747 -8.062 64 HA LYS 538 HA LYS 538 11.070 -2.033 -7.845 65 HB2 LYS 538 2HB LYS 538 12.159 -3.440 -9.534 66 HB3 LYS 538 HB3 LYS 538 11.375 -4.356 -8.262 67 HG2 LYS 538 2HG LYS 538 9.441 -4.868 -9.799 68 HG3 LYS 538 HG3 LYS 538 10.200 -3.909 -11.067 69 HD2 LYS 538 2HD LYS 538 10.632 -6.197 -11.539 70 HD3 LYS 538 HD3 LYS 538 12.166 -5.455 -11.080 71 HE2 LYS 538 2HE LYS 538 12.017 -6.505 -8.799 72 HE3 LYS 538 HE3 LYS 538 10.398 -7.140 -9.177 73 HZ1 LYS 538 3HZ LYS 538 11.422 -8.483 -10.940 74 HZ2 LYS 538 1HZ LYS 538 12.131 -8.819 -9.506 75 HZ3 LYS 538 2HZ LYS 538 12.910 -7.890 -10.594 76 H LEU 539 H LEU 539 11.707 -0.260 -8.747 77 HA LEU 539 HA LEU 539 11.843 1.633 -9.980 78 HB2 LEU 539 2HB LEU 539 10.872 -0.003 -12.365 79 HB3 LEU 539 HB3 LEU 539 11.757 1.501 -12.416 80 HG LEU 539 HG LEU 539 12.893 -1.143 -11.353 81 HD11 LEU 539 1HD1 LEU 539 12.505 -1.174 -13.818 82 HD12 LEU 539 2HD1 LEU 539 14.229 -1.161 -13.425 83 HD13 LEU 539 3HD1 LEU 539 13.434 0.328 -13.976 84 HD21 LEU 539 3HD2 LEU 539 14.257 1.562 -11.807 85 HD22 LEU 539 1HD2 LEU 539 15.080 0.044 -11.420 86 HD23 LEU 539 2HD2 LEU 539 13.997 0.777 -10.239 87 H ASP 540 H ASP 540 9.260 0.900 -8.667 88 HA ASP 540 HA ASP 540 7.339 2.555 -10.257 89 HB2 ASP 540 2HB ASP 540 7.147 -0.232 -9.139 90 HB3 ASP 540 HB3 ASP 540 5.739 0.732 -8.851 91 H ARG 541 H ARG 541 7.457 1.162 -6.949 92 HA ARG 541 HA ARG 541 6.419 3.789 -5.893 93 HB2 ARG 541 2HB ARG 541 5.336 0.963 -5.582 94 HB3 ARG 541 HB3 ARG 541 4.898 2.245 -4.477 95 HG2 ARG 541 2HG ARG 541 4.332 2.180 -7.478 96 HG3 ARG 541 HG3 ARG 541 3.185 1.949 -6.180 97 HD2 ARG 541 2HD ARG 541 3.719 4.368 -5.417 98 HD3 ARG 541 HD3 ARG 541 4.625 4.531 -6.921 99 HE ARG 541 HE ARG 541 1.960 3.556 -7.395 100 HH11 ARG 541 1HH1 ARG 541 3.782 6.577 -6.865 101 HH12 ARG 541 2HH1 ARG 541 2.561 7.527 -7.648 102 HH21 ARG 541 1HH2 ARG 541 0.425 4.879 -8.360 103 HH22 ARG 541 2HH2 ARG 541 0.695 6.591 -8.473 104 H TYR 542 H TYR 542 7.705 0.608 -4.763 105 HA TYR 542 HA TYR 542 8.654 1.634 -2.284 106 HB2 TYR 542 2HB TYR 542 9.424 -0.445 -1.976 107 HB3 TYR 542 HB3 TYR 542 8.503 -0.833 -3.395 108 HD1 TYR 542 HD2 TYR 542 10.167 0.058 -5.629 109 HD2 TYR 542 HD1 TYR 542 11.374 -1.750 -1.919 110 HE1 TYR 542 HE2 TYR 542 12.245 -0.652 -6.693 111 HE2 TYR 542 HE1 TYR 542 13.472 -2.539 -2.999 112 HH TYR 542 HH TYR 542 14.746 -2.582 -4.927 113 H SER 543 H SER 543 9.776 2.190 -5.406 114 HA SER 543 HA SER 543 12.453 3.128 -5.122 115 HB2 SER 543 2HB SER 543 10.058 3.699 -6.980 116 HB3 SER 543 HB3 SER 543 11.596 4.479 -7.205 117 HG SER 543 HG SER 543 12.556 2.432 -7.536 118 H GLU 544 H GLU 544 9.311 4.939 -5.116 119 HA GLU 544 HA GLU 544 10.739 7.444 -4.638 120 HB2 GLU 544 2HB GLU 544 8.528 8.467 -4.454 121 HB3 GLU 544 HB3 GLU 544 8.822 7.655 -6.005 122 HG2 GLU 544 2HG GLU 544 7.417 5.761 -5.350 123 HG3 GLU 544 HG3 GLU 544 7.189 6.401 -3.732 124 H TYR 545 H TYR 545 8.706 5.245 -2.728 125 HA TYR 545 HA TYR 545 8.867 6.913 -0.333 126 HB2 TYR 545 2HB TYR 545 8.256 3.927 -0.525 127 HB3 TYR 545 HB3 TYR 545 7.845 4.989 0.820 128 HD1 TYR 545 HD1 TYR 545 6.391 7.222 -0.062 129 HD2 TYR 545 HD2 TYR 545 6.538 3.340 -1.909 130 HE1 TYR 545 HE1 TYR 545 4.246 7.693 -1.236 131 HE2 TYR 545 HE2 TYR 545 4.439 3.810 -3.119 132 HH TYR 545 HH TYR 545 2.652 6.920 -2.700 133 H GLY 546 H GLY 546 10.529 3.922 -1.373 134 HA2 GLY 546 2HA GLY 546 12.055 3.603 0.932 135 HA3 GLY 546 HA3 GLY 546 12.489 2.934 -0.651 136 H ALA 547 H ALA 547 12.819 5.564 -1.908 137 HA ALA 547 HA ALA 547 15.537 6.066 -1.056 138 HB1 ALA 547 3HB ALA 547 15.582 7.616 -3.018 139 HB2 ALA 547 1HB ALA 547 14.849 6.073 -3.478 140 HB3 ALA 547 2HB ALA 547 13.819 7.487 -3.188 141 H ALA 548 H ALA 548 12.480 7.433 -0.236 142 HA ALA 548 HA ALA 548 13.683 9.843 1.028 143 HB1 ALA 548 3HB ALA 548 11.304 10.500 1.326 144 HB2 ALA 548 1HB ALA 548 11.586 10.080 -0.369 145 HB3 ALA 548 2HB ALA 548 10.762 8.943 0.709 146 H VAL 549 H VAL 549 12.803 6.659 1.841 147 HA VAL 549 HA VAL 549 12.483 7.369 4.727 148 HB VAL 549 HB VAL 549 11.325 5.081 3.059 149 HG11 VAL 549 1HG1 VAL 549 11.833 4.108 5.258 150 HG12 VAL 549 2HG1 VAL 549 11.095 5.482 6.091 151 HG13 VAL 549 3HG1 VAL 549 10.106 4.362 5.136 152 HG21 VAL 549 3HG2 VAL 549 9.133 6.098 3.659 153 HG22 VAL 549 1HG2 VAL 549 9.932 7.324 4.638 154 HG23 VAL 549 2HG2 VAL 549 10.134 7.327 2.899 155 H LEU 550 H LEU 550 14.168 5.203 2.501 156 HA LEU 550 HA LEU 550 15.573 3.861 4.726 157 HB2 LEU 550 2HB LEU 550 15.759 3.101 1.792 158 HB3 LEU 550 HB3 LEU 550 16.099 2.095 3.176 159 HG LEU 550 HG LEU 550 13.334 3.134 2.412 160 HD11 LEU 550 1HD1 LEU 550 12.860 0.954 1.444 161 HD12 LEU 550 2HD1 LEU 550 14.505 0.385 1.803 162 HD13 LEU 550 3HD1 LEU 550 14.255 1.686 0.622 163 HD21 LEU 550 3HD2 LEU 550 14.072 0.910 4.337 164 HD22 LEU 550 1HD2 LEU 550 12.432 1.440 3.901 165 HD23 LEU 550 2HD2 LEU 550 13.506 2.536 4.779 166 H PHE 551 H PHE 551 16.125 5.449 1.618 167 HA PHE 551 HA PHE 551 19.028 5.232 1.801 168 HB2 PHE 551 2HB PHE 551 17.619 5.249 -0.320 169 HB3 PHE 551 HB3 PHE 551 17.441 6.975 -0.104 170 HD1 PHE 551 HD2 PHE 551 19.913 4.246 -0.677 171 HD2 PHE 551 HD1 PHE 551 19.191 8.503 -0.757 172 HE1 PHE 551 HE2 PHE 551 22.039 4.593 -1.920 173 HE2 PHE 551 HE1 PHE 551 21.311 8.841 -2.004 174 HZ PHE 551 HZ PHE 551 22.732 6.882 -2.598 Start of MODEL 13 1 H1 LEU 532 H1 LEU 532 1.049 -0.087 -0.043 2 H2 LEU 532 H2 LEU 532 2.380 0.773 0.299 3 H3 LEU 532 H3 LEU 532 2.495 -0.787 -0.179 4 HA LEU 532 HA LEU 532 1.455 1.456 -1.851 5 HB2 LEU 532 2HB LEU 532 3.524 1.451 -3.125 6 HB3 LEU 532 HB3 LEU 532 3.861 1.671 -1.440 7 HG LEU 532 HG LEU 532 4.043 -1.176 -1.902 8 HD11 LEU 532 1HD1 LEU 532 5.610 0.378 -3.998 9 HD12 LEU 532 2HD1 LEU 532 4.271 -0.721 -4.350 10 HD13 LEU 532 3HD1 LEU 532 5.775 -1.329 -3.638 11 HD21 LEU 532 3HD2 LEU 532 6.420 -0.844 -1.280 12 HD22 LEU 532 1HD2 LEU 532 5.370 0.120 -0.237 13 HD23 LEU 532 2HD2 LEU 532 6.265 0.901 -1.554 14 H VAL 533 H VAL 533 2.018 0.640 -4.361 15 HA VAL 533 HA VAL 533 -0.242 -0.905 -4.998 16 HB VAL 533 HB VAL 533 2.189 -0.419 -6.768 17 HG11 VAL 533 1HG1 VAL 533 0.463 -0.596 -8.662 18 HG12 VAL 533 2HG1 VAL 533 0.818 -2.115 -7.847 19 HG13 VAL 533 3HG1 VAL 533 -0.673 -1.241 -7.466 20 HG21 VAL 533 3HG2 VAL 533 1.291 1.743 -5.959 21 HG22 VAL 533 1HG2 VAL 533 0.867 1.532 -7.665 22 HG23 VAL 533 2HG2 VAL 533 -0.350 1.256 -6.410 23 H ARG 534 H ARG 534 -0.573 -2.900 -5.793 24 HA ARG 534 HA ARG 534 1.076 -4.985 -4.503 25 HB2 ARG 534 2HB ARG 534 -1.665 -5.241 -5.861 26 HB3 ARG 534 HB3 ARG 534 -0.841 -6.447 -4.916 27 HG2 ARG 534 2HG ARG 534 -2.210 -5.634 -3.261 28 HG3 ARG 534 HG3 ARG 534 -0.828 -4.595 -2.985 29 HD2 ARG 534 2HD ARG 534 -2.857 -3.244 -2.933 30 HD3 ARG 534 HD3 ARG 534 -1.983 -2.791 -4.388 31 HE ARG 534 HE ARG 534 -3.850 -4.901 -4.965 32 HH11 ARG 534 1HH1 ARG 534 -3.903 -1.440 -4.249 33 HH12 ARG 534 2HH1 ARG 534 -5.375 -1.187 -5.137 34 HH21 ARG 534 1HH2 ARG 534 -5.726 -4.508 -6.118 35 HH22 ARG 534 2HH2 ARG 534 -6.412 -2.909 -6.141 36 H VAL 535 H VAL 535 -0.329 -4.457 -7.729 37 HA VAL 535 HA VAL 535 0.919 -6.747 -8.900 38 HB VAL 535 HB VAL 535 0.180 -5.870 -11.098 39 HG11 VAL 535 1HG1 VAL 535 -2.243 -5.933 -10.654 40 HG12 VAL 535 2HG1 VAL 535 -1.415 -7.121 -9.640 41 HG13 VAL 535 3HG1 VAL 535 -1.982 -5.593 -8.946 42 HG21 VAL 535 3HG2 VAL 535 0.559 -3.420 -10.768 43 HG22 VAL 535 1HG2 VAL 535 -1.085 -3.758 -11.294 44 HG23 VAL 535 2HG2 VAL 535 -0.766 -3.367 -9.599 45 H ALA 536 H ALA 536 2.247 -3.595 -8.331 46 HA ALA 536 HA ALA 536 4.775 -4.388 -9.594 47 HB1 ALA 536 3HB ALA 536 4.845 -2.280 -10.960 48 HB2 ALA 536 1HB ALA 536 3.498 -3.299 -11.462 49 HB3 ALA 536 2HB ALA 536 3.193 -1.886 -10.438 50 H ARG 537 H ARG 537 6.270 -3.953 -8.237 51 HA ARG 537 HA ARG 537 6.094 -1.621 -6.344 52 HB2 ARG 537 2HB ARG 537 7.498 -4.334 -5.870 53 HB3 ARG 537 HB3 ARG 537 7.528 -2.943 -4.811 54 HG2 ARG 537 2HG ARG 537 5.889 -4.183 -3.775 55 HG3 ARG 537 HG3 ARG 537 4.907 -3.125 -4.786 56 HD2 ARG 537 2HD ARG 537 4.055 -5.411 -4.783 57 HD3 ARG 537 HD3 ARG 537 4.539 -4.965 -6.411 58 HE ARG 537 HE ARG 537 6.704 -6.279 -5.026 59 HH11 ARG 537 1HH1 ARG 537 3.597 -7.108 -6.541 60 HH12 ARG 537 2HH1 ARG 537 4.159 -8.682 -7.017 61 HH21 ARG 537 1HH2 ARG 537 7.341 -8.326 -5.670 62 HH22 ARG 537 2HH2 ARG 537 6.232 -9.369 -6.510 63 H LYS 538 H LYS 538 8.303 -3.868 -7.945 64 HA LYS 538 HA LYS 538 10.714 -2.490 -7.783 65 HB2 LYS 538 2HB LYS 538 10.402 -4.873 -8.372 66 HB3 LYS 538 HB3 LYS 538 9.694 -4.427 -9.923 67 HG2 LYS 538 2HG LYS 538 11.840 -3.425 -10.668 68 HG3 LYS 538 HG3 LYS 538 12.534 -3.661 -9.067 69 HD2 LYS 538 2HD LYS 538 13.391 -5.379 -10.511 70 HD3 LYS 538 HD3 LYS 538 12.318 -6.156 -9.354 71 HE2 LYS 538 2HE LYS 538 10.502 -6.253 -11.108 72 HE3 LYS 538 HE3 LYS 538 11.552 -5.400 -12.250 73 HZ1 LYS 538 3HZ LYS 538 12.148 -8.065 -11.045 74 HZ2 LYS 538 1HZ LYS 538 13.114 -7.282 -12.122 75 HZ3 LYS 538 2HZ LYS 538 11.639 -7.822 -12.576 76 H LEU 539 H LEU 539 11.491 -0.717 -8.686 77 HA LEU 539 HA LEU 539 11.696 1.219 -9.846 78 HB2 LEU 539 2HB LEU 539 10.844 -0.512 -12.226 79 HB3 LEU 539 HB3 LEU 539 11.612 1.051 -12.346 80 HG LEU 539 HG LEU 539 12.919 -1.369 -11.002 81 HD11 LEU 539 1HD1 LEU 539 13.307 -0.289 -13.842 82 HD12 LEU 539 2HD1 LEU 539 12.517 -1.813 -13.414 83 HD13 LEU 539 3HD1 LEU 539 14.237 -1.590 -13.089 84 HD21 LEU 539 3HD2 LEU 539 14.062 1.339 -11.887 85 HD22 LEU 539 1HD2 LEU 539 15.020 -0.030 -11.314 86 HD23 LEU 539 2HD2 LEU 539 13.897 0.770 -10.213 87 H ASP 540 H ASP 540 9.302 0.979 -8.431 88 HA ASP 540 HA ASP 540 7.379 2.482 -10.117 89 HB2 ASP 540 2HB ASP 540 7.081 -0.262 -9.467 90 HB3 ASP 540 HB3 ASP 540 6.052 0.482 -8.298 91 H ARG 541 H ARG 541 6.840 1.316 -6.833 92 HA ARG 541 HA ARG 541 6.443 4.171 -5.964 93 HB2 ARG 541 2HB ARG 541 4.794 1.675 -5.643 94 HB3 ARG 541 HB3 ARG 541 4.949 2.710 -4.246 95 HG2 ARG 541 2HG ARG 541 2.988 3.433 -5.339 96 HG3 ARG 541 HG3 ARG 541 4.176 4.683 -5.674 97 HD2 ARG 541 2HD ARG 541 4.546 3.760 -7.961 98 HD3 ARG 541 HD3 ARG 541 3.470 2.400 -7.602 99 HE ARG 541 HE ARG 541 2.123 4.899 -7.148 100 HH11 ARG 541 1HH1 ARG 541 3.116 2.804 -9.843 101 HH12 ARG 541 2HH1 ARG 541 1.827 3.385 -10.856 102 HH21 ARG 541 1HH2 ARG 541 0.508 5.603 -8.538 103 HH22 ARG 541 2HH2 ARG 541 0.392 4.947 -10.138 104 H TYR 542 H TYR 542 7.487 0.926 -4.794 105 HA TYR 542 HA TYR 542 8.519 1.849 -2.306 106 HB2 TYR 542 2HB TYR 542 9.061 -0.299 -2.001 107 HB3 TYR 542 HB3 TYR 542 8.169 -0.604 -3.461 108 HD1 TYR 542 HD2 TYR 542 9.927 0.089 -5.649 109 HD2 TYR 542 HD1 TYR 542 10.930 -1.697 -1.866 110 HE1 TYR 542 HE2 TYR 542 11.891 -0.922 -6.686 111 HE2 TYR 542 HE1 TYR 542 12.936 -2.745 -2.908 112 HH TYR 542 HH TYR 542 13.769 -2.252 -6.365 113 H SER 543 H SER 543 9.719 2.271 -5.472 114 HA SER 543 HA SER 543 12.391 3.097 -5.205 115 HB2 SER 543 2HB SER 543 9.975 4.013 -6.891 116 HB3 SER 543 HB3 SER 543 11.573 4.673 -7.119 117 HG SER 543 HG SER 543 11.349 2.965 -8.514 118 H GLU 544 H GLU 544 9.376 5.093 -4.911 119 HA GLU 544 HA GLU 544 11.008 7.469 -4.325 120 HB2 GLU 544 2HB GLU 544 8.861 8.634 -4.049 121 HB3 GLU 544 HB3 GLU 544 9.142 7.960 -5.659 122 HG2 GLU 544 2HG GLU 544 7.593 6.110 -5.187 123 HG3 GLU 544 HG3 GLU 544 7.380 6.642 -3.524 124 H TYR 545 H TYR 545 8.773 5.335 -2.553 125 HA TYR 545 HA TYR 545 9.010 6.780 -0.054 126 HB2 TYR 545 2HB TYR 545 8.308 3.833 -0.548 127 HB3 TYR 545 HB3 TYR 545 8.032 4.717 0.953 128 HD1 TYR 545 HD1 TYR 545 6.631 7.031 0.625 129 HD2 TYR 545 HD2 TYR 545 6.471 3.604 -1.987 130 HE1 TYR 545 HE1 TYR 545 4.470 7.838 -0.305 131 HE2 TYR 545 HE2 TYR 545 4.376 4.429 -2.968 132 HH TYR 545 HH TYR 545 2.772 7.442 -1.829 133 H GLY 546 H GLY 546 10.669 3.901 -1.357 134 HA2 GLY 546 2HA GLY 546 12.319 3.336 0.822 135 HA3 GLY 546 HA3 GLY 546 12.722 2.949 -0.852 136 H ALA 547 H ALA 547 12.932 5.580 -1.845 137 HA ALA 547 HA ALA 547 15.633 6.161 -1.000 138 HB1 ALA 547 3HB ALA 547 15.572 7.769 -2.928 139 HB2 ALA 547 1HB ALA 547 14.923 6.191 -3.415 140 HB3 ALA 547 2HB ALA 547 13.821 7.532 -3.067 141 H ALA 548 H ALA 548 12.509 7.405 -0.146 142 HA ALA 548 HA ALA 548 13.635 9.854 1.107 143 HB1 ALA 548 3HB ALA 548 11.498 9.987 -0.224 144 HB2 ALA 548 1HB ALA 548 10.755 8.809 0.875 145 HB3 ALA 548 2HB ALA 548 11.244 10.401 1.476 146 H VAL 549 H VAL 549 12.831 6.642 1.947 147 HA VAL 549 HA VAL 549 12.631 7.362 4.841 148 HB VAL 549 HB VAL 549 11.524 4.982 3.291 149 HG11 VAL 549 1HG1 VAL 549 12.115 4.131 5.535 150 HG12 VAL 549 2HG1 VAL 549 11.326 5.509 6.315 151 HG13 VAL 549 3HG1 VAL 549 10.369 4.317 5.420 152 HG21 VAL 549 3HG2 VAL 549 10.226 7.164 3.041 153 HG22 VAL 549 1HG2 VAL 549 9.300 5.927 3.881 154 HG23 VAL 549 2HG2 VAL 549 10.061 7.238 4.799 155 H LEU 550 H LEU 550 14.291 5.222 2.560 156 HA LEU 550 HA LEU 550 15.759 3.901 4.753 157 HB2 LEU 550 2HB LEU 550 15.948 3.173 1.811 158 HB3 LEU 550 HB3 LEU 550 16.300 2.161 3.191 159 HG LEU 550 HG LEU 550 13.511 3.158 2.440 160 HD11 LEU 550 1HD1 LEU 550 14.761 0.439 1.796 161 HD12 LEU 550 2HD1 LEU 550 14.456 1.754 0.640 162 HD13 LEU 550 3HD1 LEU 550 13.106 0.963 1.436 163 HD21 LEU 550 3HD2 LEU 550 12.648 1.446 3.922 164 HD22 LEU 550 1HD2 LEU 550 13.738 2.521 4.816 165 HD23 LEU 550 2HD2 LEU 550 14.303 0.914 4.330 166 H PHE 551 H PHE 551 16.253 5.554 1.662 167 HA PHE 551 HA PHE 551 19.162 5.456 1.855 168 HB2 PHE 551 2HB PHE 551 17.812 5.432 -0.281 169 HB3 PHE 551 HB3 PHE 551 17.505 7.140 -0.036 170 HD1 PHE 551 HD2 PHE 551 20.197 4.610 -0.593 171 HD2 PHE 551 HD1 PHE 551 19.138 8.794 -0.678 172 HE1 PHE 551 HE2 PHE 551 22.328 5.136 -1.775 173 HE2 PHE 551 HE1 PHE 551 21.273 9.306 -1.853 174 HZ PHE 551 HZ PHE 551 22.867 7.489 -2.385 Start of MODEL 14 1 H1 LEU 532 H1 LEU 532 1.790 -1.790 0.298 2 H2 LEU 532 H2 LEU 532 1.272 -0.268 0.363 3 H3 LEU 532 H3 LEU 532 2.806 -0.614 0.791 4 HA LEU 532 HA LEU 532 2.776 0.433 -1.433 5 HB2 LEU 532 2HB LEU 532 4.037 -2.042 -0.681 6 HB3 LEU 532 HB3 LEU 532 3.479 -2.331 -2.299 7 HG LEU 532 HG LEU 532 5.788 -1.584 -2.302 8 HD11 LEU 532 1HD1 LEU 532 4.325 -0.863 -4.213 9 HD12 LEU 532 2HD1 LEU 532 5.727 0.165 -3.948 10 HD13 LEU 532 3HD1 LEU 532 4.137 0.714 -3.416 11 HD21 LEU 532 3HD2 LEU 532 6.536 0.603 -1.499 12 HD22 LEU 532 1HD2 LEU 532 5.774 -0.281 -0.171 13 HD23 LEU 532 2HD2 LEU 532 4.913 1.044 -0.981 14 H VAL 533 H VAL 533 2.476 -0.186 -3.860 15 HA VAL 533 HA VAL 533 -0.361 -0.459 -4.419 16 HB VAL 533 HB VAL 533 2.091 -0.206 -6.216 17 HG11 VAL 533 1HG1 VAL 533 0.467 -1.326 -7.625 18 HG12 VAL 533 2HG1 VAL 533 -0.845 -0.277 -7.059 19 HG13 VAL 533 3HG1 VAL 533 0.465 0.367 -8.080 20 HG21 VAL 533 3HG2 VAL 533 1.556 1.818 -4.876 21 HG22 VAL 533 1HG2 VAL 533 1.230 2.107 -6.589 22 HG23 VAL 533 2HG2 VAL 533 -0.105 1.793 -5.476 23 H ARG 534 H ARG 534 -1.291 -1.978 -5.774 24 HA ARG 534 HA ARG 534 -0.773 -4.650 -4.746 25 HB2 ARG 534 2HB ARG 534 -3.015 -3.482 -6.482 26 HB3 ARG 534 HB3 ARG 534 -2.931 -5.171 -6.032 27 HG2 ARG 534 2HG ARG 534 -4.418 -4.180 -4.499 28 HG3 ARG 534 HG3 ARG 534 -2.972 -4.560 -3.594 29 HD2 ARG 534 2HD ARG 534 -2.290 -2.205 -3.539 30 HD3 ARG 534 HD3 ARG 534 -3.524 -1.750 -4.707 31 HE ARG 534 HE ARG 534 -3.803 -2.245 -1.833 32 HH11 ARG 534 1HH2 ARG 534 -5.705 -2.038 -4.820 33 HH12 ARG 534 2HH2 ARG 534 -7.172 -1.686 -3.966 34 HH21 ARG 534 1HH1 ARG 534 -5.732 -1.814 -0.798 35 HH22 ARG 534 2HH1 ARG 534 -7.189 -1.573 -1.710 36 H VAL 535 H VAL 535 -0.868 -3.229 -7.972 37 HA VAL 535 HA VAL 535 -0.224 -5.756 -9.304 38 HB VAL 535 HB VAL 535 -0.407 -4.482 -11.414 39 HG11 VAL 535 1HG1 VAL 535 -2.435 -5.463 -10.344 40 HG12 VAL 535 2HG1 VAL 535 -2.741 -3.918 -9.512 41 HG13 VAL 535 3HG1 VAL 535 -2.808 -4.012 -11.274 42 HG21 VAL 535 3HG2 VAL 535 -1.120 -2.120 -11.443 43 HG22 VAL 535 1HG2 VAL 535 -0.972 -2.017 -9.691 44 HG23 VAL 535 2HG2 VAL 535 0.468 -2.260 -10.693 45 H ALA 536 H ALA 536 1.732 -3.177 -8.047 46 HA ALA 536 HA ALA 536 4.152 -4.258 -9.280 47 HB1 ALA 536 3HB ALA 536 3.126 -1.418 -9.848 48 HB2 ALA 536 1HB ALA 536 4.720 -2.041 -10.318 49 HB3 ALA 536 2HB ALA 536 3.257 -2.708 -11.042 50 H ARG 537 H ARG 537 6.002 -3.555 -8.320 51 HA ARG 537 HA ARG 537 5.950 -1.528 -6.170 52 HB2 ARG 537 2HB ARG 537 7.283 -4.288 -5.765 53 HB3 ARG 537 HB3 ARG 537 7.430 -2.895 -4.728 54 HG2 ARG 537 2HG ARG 537 5.813 -4.001 -3.544 55 HG3 ARG 537 HG3 ARG 537 4.763 -3.060 -4.580 56 HD2 ARG 537 2HD ARG 537 4.674 -5.098 -6.162 57 HD3 ARG 537 HD3 ARG 537 5.585 -5.989 -4.957 58 HE ARG 537 HE ARG 537 3.495 -4.993 -3.493 59 HH11 ARG 537 1HH1 ARG 537 3.538 -6.897 -6.465 60 HH12 ARG 537 2HH1 ARG 537 1.898 -7.437 -6.241 61 HH21 ARG 537 1HH2 ARG 537 1.445 -5.828 -3.200 62 HH22 ARG 537 2HH2 ARG 537 0.767 -6.904 -4.386 63 H LYS 538 H LYS 538 8.015 -3.867 -7.881 64 HA LYS 538 HA LYS 538 10.412 -2.484 -7.693 65 HB2 LYS 538 2HB LYS 538 11.312 -4.025 -9.323 66 HB3 LYS 538 HB3 LYS 538 10.316 -4.852 -8.128 67 HG2 LYS 538 2HG LYS 538 8.413 -4.921 -9.812 68 HG3 LYS 538 HG3 LYS 538 9.484 -4.191 -11.013 69 HD2 LYS 538 2HD LYS 538 11.086 -6.086 -10.778 70 HD3 LYS 538 HD3 LYS 538 10.012 -6.854 -9.607 71 HE2 LYS 538 2HE LYS 538 8.188 -6.986 -11.369 72 HE3 LYS 538 HE3 LYS 538 9.276 -6.218 -12.533 73 HZ1 LYS 538 3HZ LYS 538 10.795 -8.128 -12.266 74 HZ2 LYS 538 1HZ LYS 538 9.320 -8.642 -12.747 75 HZ3 LYS 538 2HZ LYS 538 9.771 -8.833 -11.191 76 H LEU 539 H LEU 539 11.347 -0.857 -8.653 77 HA LEU 539 HA LEU 539 11.601 1.072 -9.750 78 HB2 LEU 539 2HB LEU 539 12.192 -0.800 -11.502 79 HB3 LEU 539 HB3 LEU 539 10.670 -0.394 -12.260 80 HG LEU 539 HG LEU 539 11.537 2.033 -12.475 81 HD11 LEU 539 1HD1 LEU 539 14.037 2.312 -12.369 82 HD12 LEU 539 2HD1 LEU 539 14.185 0.707 -11.652 83 HD13 LEU 539 3HD1 LEU 539 13.355 2.000 -10.774 84 HD21 LEU 539 3HD2 LEU 539 13.113 -0.193 -13.879 85 HD22 LEU 539 1HD2 LEU 539 12.946 1.486 -14.440 86 HD23 LEU 539 2HD2 LEU 539 11.523 0.438 -14.378 87 H ASP 540 H ASP 540 9.207 0.924 -8.406 88 HA ASP 540 HA ASP 540 7.327 2.510 -10.076 89 HB2 ASP 540 2HB ASP 540 6.952 -0.223 -9.482 90 HB3 ASP 540 HB3 ASP 540 5.960 0.523 -8.271 91 H ARG 541 H ARG 541 6.751 1.336 -6.790 92 HA ARG 541 HA ARG 541 6.475 4.197 -5.924 93 HB2 ARG 541 2HB ARG 541 4.751 1.755 -5.598 94 HB3 ARG 541 HB3 ARG 541 4.920 2.786 -4.194 95 HG2 ARG 541 2HG ARG 541 3.013 3.593 -5.299 96 HG3 ARG 541 HG3 ARG 541 4.258 4.792 -5.599 97 HD2 ARG 541 2HD ARG 541 4.618 3.857 -7.894 98 HD3 ARG 541 HD3 ARG 541 3.444 2.583 -7.563 99 HE ARG 541 HE ARG 541 2.320 5.218 -7.126 100 HH11 ARG 541 1HH1 ARG 541 3.072 2.949 -9.755 101 HH12 ARG 541 2HH1 ARG 541 1.785 3.578 -10.754 102 HH21 ARG 541 1HH2 ARG 541 0.741 6.002 -8.486 103 HH22 ARG 541 2HH2 ARG 541 0.496 5.288 -10.054 104 H TYR 542 H TYR 542 7.430 0.929 -4.756 105 HA TYR 542 HA TYR 542 8.492 1.820 -2.277 106 HB2 TYR 542 2HB TYR 542 9.008 -0.338 -1.983 107 HB3 TYR 542 HB3 TYR 542 8.058 -0.609 -3.407 108 HD1 TYR 542 HD2 TYR 542 9.825 0.078 -5.642 109 HD2 TYR 542 HD1 TYR 542 10.789 -1.878 -1.923 110 HE1 TYR 542 HE2 TYR 542 11.761 -0.966 -6.718 111 HE2 TYR 542 HE1 TYR 542 12.742 -2.948 -3.004 112 HH TYR 542 HH TYR 542 13.968 -3.192 -4.951 113 H SER 543 H SER 543 9.685 2.240 -5.427 114 HA SER 543 HA SER 543 12.399 2.963 -5.100 115 HB2 SER 543 2HB SER 543 10.061 3.813 -6.910 116 HB3 SER 543 HB3 SER 543 11.643 4.495 -7.116 117 HG SER 543 HG SER 543 12.446 2.392 -7.552 118 H GLU 544 H GLU 544 9.401 4.980 -4.849 119 HA GLU 544 HA GLU 544 11.089 7.355 -4.318 120 HB2 GLU 544 2HB GLU 544 8.968 8.590 -4.121 121 HB3 GLU 544 HB3 GLU 544 9.244 7.853 -5.709 122 HG2 GLU 544 2HG GLU 544 7.643 6.072 -5.212 123 HG3 GLU 544 HG3 GLU 544 7.419 6.650 -3.562 124 H TYR 545 H TYR 545 8.783 5.291 -2.563 125 HA TYR 545 HA TYR 545 9.028 6.772 -0.095 126 HB2 TYR 545 2HB TYR 545 8.273 3.829 -0.526 127 HB3 TYR 545 HB3 TYR 545 8.047 4.720 0.964 128 HD1 TYR 545 HD1 TYR 545 6.671 7.026 0.696 129 HD2 TYR 545 HD2 TYR 545 6.435 3.663 -1.969 130 HE1 TYR 545 HE1 TYR 545 4.515 7.887 -0.191 131 HE2 TYR 545 HE2 TYR 545 4.348 4.567 -2.952 132 HH TYR 545 HH TYR 545 2.722 6.225 -2.831 133 H GLY 546 H GLY 546 10.675 3.875 -1.376 134 HA2 GLY 546 2HA GLY 546 12.371 3.385 0.778 135 HA3 GLY 546 HA3 GLY 546 12.770 2.995 -0.907 136 H ALA 547 H ALA 547 12.856 5.658 -1.876 137 HA ALA 547 HA ALA 547 15.527 6.389 -1.061 138 HB1 ALA 547 3HB ALA 547 14.801 6.435 -3.462 139 HB2 ALA 547 1HB ALA 547 13.581 7.664 -3.088 140 HB3 ALA 547 2HB ALA 547 15.304 8.054 -2.943 141 H ALA 548 H ALA 548 12.366 7.425 -0.127 142 HA ALA 548 HA ALA 548 13.364 9.910 1.170 143 HB1 ALA 548 3HB ALA 548 10.541 8.719 0.917 144 HB2 ALA 548 1HB ALA 548 10.941 10.324 1.553 145 HB3 ALA 548 2HB ALA 548 11.218 9.964 -0.154 146 H VAL 549 H VAL 549 12.754 6.653 1.937 147 HA VAL 549 HA VAL 549 12.516 7.280 4.842 148 HB VAL 549 HB VAL 549 11.529 4.883 3.229 149 HG11 VAL 549 1HG1 VAL 549 10.443 4.097 5.370 150 HG12 VAL 549 2HG1 VAL 549 12.192 3.999 5.436 151 HG13 VAL 549 3HG1 VAL 549 11.354 5.318 6.267 152 HG21 VAL 549 3HG2 VAL 549 9.265 5.682 3.887 153 HG22 VAL 549 1HG2 VAL 549 9.975 7.002 4.828 154 HG23 VAL 549 2HG2 VAL 549 10.107 6.994 3.072 155 H LEU 550 H LEU 550 14.269 5.289 2.502 156 HA LEU 550 HA LEU 550 15.860 4.019 4.658 157 HB2 LEU 550 2HB LEU 550 16.064 3.365 1.695 158 HB3 LEU 550 HB3 LEU 550 16.484 2.362 3.058 159 HG LEU 550 HG LEU 550 13.634 3.190 2.351 160 HD11 LEU 550 1HD1 LEU 550 14.630 1.888 0.499 161 HD12 LEU 550 2HD1 LEU 550 13.331 0.996 1.306 162 HD13 LEU 550 3HD1 LEU 550 15.030 0.576 1.636 163 HD21 LEU 550 3HD2 LEU 550 12.897 1.382 3.776 164 HD22 LEU 550 1HD2 LEU 550 13.903 2.510 4.702 165 HD23 LEU 550 2HD2 LEU 550 14.583 0.961 4.171 166 H PHE 551 H PHE 551 16.209 5.755 1.603 167 HA PHE 551 HA PHE 551 19.109 5.953 1.817 168 HB2 PHE 551 2HB PHE 551 17.817 5.805 -0.342 169 HB3 PHE 551 HB3 PHE 551 17.280 7.452 -0.073 170 HD1 PHE 551 HD1 PHE 551 20.310 5.345 -0.614 171 HD2 PHE 551 HD2 PHE 551 18.674 9.341 -0.617 172 HE1 PHE 551 HE1 PHE 551 22.373 6.199 -1.703 173 HE2 PHE 551 HE2 PHE 551 20.745 10.184 -1.693 174 HZ PHE 551 HZ PHE 551 22.595 8.622 -2.242 Start of MODEL 15 1 H1 LEU 532 H1 LEU 532 0.731 -1.795 -0.793 2 H2 LEU 532 H2 LEU 532 -0.166 -0.451 -0.730 3 H3 LEU 532 H3 LEU 532 1.313 -0.467 -0.041 4 HA LEU 532 HA LEU 532 1.397 0.783 -2.147 5 HB2 LEU 532 2HB LEU 532 3.162 -1.248 -1.278 6 HB3 LEU 532 HB3 LEU 532 2.846 -1.756 -2.912 7 HG LEU 532 HG LEU 532 3.474 0.705 -3.591 8 HD11 LEU 532 1HD1 LEU 532 4.595 0.620 -0.727 9 HD12 LEU 532 2HD1 LEU 532 3.368 1.752 -1.324 10 HD13 LEU 532 3HD1 LEU 532 5.020 1.829 -1.934 11 HD21 LEU 532 3HD2 LEU 532 4.949 -1.206 -4.059 12 HD22 LEU 532 1HD2 LEU 532 5.598 -1.152 -2.410 13 HD23 LEU 532 2HD2 LEU 532 5.891 0.192 -3.531 14 H VAL 533 H VAL 533 1.918 -0.036 -4.692 15 HA VAL 533 HA VAL 533 -0.634 -0.926 -5.823 16 HB VAL 533 HB VAL 533 2.062 -0.541 -7.184 17 HG11 VAL 533 1HG1 VAL 533 0.726 -2.025 -8.587 18 HG12 VAL 533 2HG1 VAL 533 -0.737 -1.055 -8.325 19 HG13 VAL 533 3HG1 VAL 533 0.605 -0.421 -9.310 20 HG21 VAL 533 3HG2 VAL 533 -0.393 1.303 -7.057 21 HG22 VAL 533 1HG2 VAL 533 1.171 1.615 -6.282 22 HG23 VAL 533 2HG2 VAL 533 1.043 1.597 -8.044 23 H ARG 534 H ARG 534 -1.012 -2.808 -6.842 24 HA ARG 534 HA ARG 534 -0.027 -5.077 -5.304 25 HB2 ARG 534 2HB ARG 534 -2.208 -4.745 -7.433 26 HB3 ARG 534 HB3 ARG 534 -1.797 -6.306 -6.755 27 HG2 ARG 534 2HG ARG 534 -3.722 -5.392 -5.600 28 HG3 ARG 534 HG3 ARG 534 -2.384 -5.577 -4.474 29 HD2 ARG 534 2HD ARG 534 -1.985 -3.205 -4.400 30 HD3 ARG 534 HD3 ARG 534 -3.014 -2.882 -5.803 31 HE ARG 534 HE ARG 534 -4.802 -4.009 -4.144 32 HH11 ARG 534 1HH1 ARG 534 -2.451 -1.456 -3.332 33 HH12 ARG 534 2HH1 ARG 534 -3.592 -0.663 -2.285 34 HH21 ARG 534 1HH2 ARG 534 -6.138 -2.978 -2.698 35 HH22 ARG 534 2HH2 ARG 534 -5.624 -1.519 -1.906 36 H VAL 535 H VAL 535 -0.217 -4.452 -8.797 37 HA VAL 535 HA VAL 535 1.284 -6.871 -9.405 38 HB VAL 535 HB VAL 535 0.861 -6.374 -11.765 39 HG11 VAL 535 1HG1 VAL 535 -1.658 -6.016 -10.059 40 HG12 VAL 535 2HG1 VAL 535 -1.579 -6.624 -11.723 41 HG13 VAL 535 3HG1 VAL 535 -0.870 -7.560 -10.402 42 HG21 VAL 535 3HG2 VAL 535 1.001 -3.872 -11.743 43 HG22 VAL 535 1HG2 VAL 535 -0.506 -4.440 -12.471 44 HG23 VAL 535 2HG2 VAL 535 -0.517 -3.796 -10.827 45 H ALA 536 H ALA 536 2.361 -3.618 -8.883 46 HA ALA 536 HA ALA 536 5.016 -4.268 -9.991 47 HB1 ALA 536 3HB ALA 536 3.336 -1.856 -10.886 48 HB2 ALA 536 1HB ALA 536 5.040 -2.139 -11.293 49 HB3 ALA 536 2HB ALA 536 3.794 -3.234 -11.902 50 H ARG 537 H ARG 537 6.470 -3.673 -8.629 51 HA ARG 537 HA ARG 537 6.054 -1.369 -6.751 52 HB2 ARG 537 2HB ARG 537 7.574 -3.934 -5.989 53 HB3 ARG 537 HB3 ARG 537 7.239 -2.529 -5.005 54 HG2 ARG 537 2HG ARG 537 5.535 -3.821 -4.202 55 HG3 ARG 537 HG3 ARG 537 4.650 -3.167 -5.564 56 HD2 ARG 537 2HD ARG 537 5.383 -5.252 -6.910 57 HD3 ARG 537 HD3 ARG 537 6.101 -5.884 -5.446 58 HE ARG 537 HE ARG 537 3.295 -5.836 -6.173 59 HH11 ARG 537 1HH1 ARG 537 5.344 -5.923 -3.270 60 HH12 ARG 537 2HH1 ARG 537 4.103 -6.733 -2.351 61 HH21 ARG 537 1HH2 ARG 537 1.835 -6.844 -4.990 62 HH22 ARG 537 2HH2 ARG 537 2.104 -7.220 -3.300 63 H LYS 538 H LYS 538 8.415 -3.614 -8.168 64 HA LYS 538 HA LYS 538 10.767 -2.139 -7.955 65 HB2 LYS 538 2HB LYS 538 10.540 -4.539 -8.554 66 HB3 LYS 538 HB3 LYS 538 9.982 -4.083 -10.165 67 HG2 LYS 538 2HG LYS 538 12.176 -2.922 -10.576 68 HG3 LYS 538 HG3 LYS 538 12.691 -3.321 -8.938 69 HD2 LYS 538 2HD LYS 538 12.463 -5.767 -9.476 70 HD3 LYS 538 HD3 LYS 538 12.016 -5.378 -11.123 71 HE2 LYS 538 2HE LYS 538 14.696 -4.595 -9.807 72 HE3 LYS 538 HE3 LYS 538 14.477 -6.018 -10.824 73 HZ1 LYS 538 3HZ LYS 538 15.342 -4.179 -12.126 74 HZ2 LYS 538 1HZ LYS 538 14.095 -3.198 -11.742 75 HZ3 LYS 538 2HZ LYS 538 13.844 -4.516 -12.673 76 H LEU 539 H LEU 539 11.453 -0.303 -8.779 77 HA LEU 539 HA LEU 539 11.663 1.600 -9.943 78 HB2 LEU 539 2HB LEU 539 11.991 -0.450 -11.788 79 HB3 LEU 539 HB3 LEU 539 10.717 0.449 -12.559 80 HG LEU 539 HG LEU 539 12.862 1.129 -13.419 81 HD11 LEU 539 1HD1 LEU 539 11.856 3.397 -11.629 82 HD12 LEU 539 2HD1 LEU 539 11.211 2.977 -13.220 83 HD13 LEU 539 3HD1 LEU 539 12.878 3.572 -13.057 84 HD21 LEU 539 3HD2 LEU 539 14.703 2.017 -12.108 85 HD22 LEU 539 1HD2 LEU 539 14.253 0.443 -11.443 86 HD23 LEU 539 2HD2 LEU 539 13.781 1.932 -10.605 87 H ASP 540 H ASP 540 9.266 1.194 -8.562 88 HA ASP 540 HA ASP 540 7.287 2.763 -10.136 89 HB2 ASP 540 2HB ASP 540 7.110 -0.017 -9.667 90 HB3 ASP 540 HB3 ASP 540 6.037 0.596 -8.459 91 H ARG 541 H ARG 541 6.832 1.370 -6.915 92 HA ARG 541 HA ARG 541 6.257 4.150 -5.911 93 HB2 ARG 541 2HB ARG 541 4.844 1.502 -5.654 94 HB3 ARG 541 HB3 ARG 541 4.930 2.503 -4.221 95 HG2 ARG 541 2HG ARG 541 2.890 3.078 -5.307 96 HG3 ARG 541 HG3 ARG 541 3.973 4.450 -5.469 97 HD2 ARG 541 2HD ARG 541 4.482 3.780 -7.827 98 HD3 ARG 541 HD3 ARG 541 3.452 2.355 -7.654 99 HE ARG 541 HE ARG 541 2.015 4.762 -6.968 100 HH11 ARG 541 1HH1 ARG 541 3.154 3.056 -9.865 101 HH12 ARG 541 2HH1 ARG 541 1.934 3.796 -10.863 102 HH21 ARG 541 1HH2 ARG 541 0.467 5.645 -8.311 103 HH22 ARG 541 2HH2 ARG 541 0.463 5.248 -9.997 104 H TYR 542 H TYR 542 7.447 0.943 -4.809 105 HA TYR 542 HA TYR 542 8.479 1.856 -2.331 106 HB2 TYR 542 2HB TYR 542 9.076 -0.292 -2.061 107 HB3 TYR 542 HB3 TYR 542 8.177 -0.592 -3.514 108 HD1 TYR 542 HD2 TYR 542 9.864 0.170 -5.710 109 HD2 TYR 542 HD1 TYR 542 10.992 -1.640 -1.972 110 HE1 TYR 542 HE2 TYR 542 11.879 -0.738 -6.786 111 HE2 TYR 542 HE1 TYR 542 13.017 -2.593 -3.043 112 HH TYR 542 HH TYR 542 14.255 -2.782 -4.995 113 H SER 543 H SER 543 9.628 2.378 -5.464 114 HA SER 543 HA SER 543 12.347 3.127 -5.166 115 HB2 SER 543 2HB SER 543 9.996 3.995 -6.941 116 HB3 SER 543 HB3 SER 543 11.586 4.665 -7.136 117 HG SER 543 HG SER 543 12.375 2.541 -7.576 118 H GLU 544 H GLU 544 9.335 5.144 -4.908 119 HA GLU 544 HA GLU 544 10.973 7.523 -4.350 120 HB2 GLU 544 2HB GLU 544 8.820 8.690 -4.092 121 HB3 GLU 544 HB3 GLU 544 9.109 7.978 -5.692 122 HG2 GLU 544 2HG GLU 544 7.564 6.144 -5.203 123 HG3 GLU 544 HG3 GLU 544 7.363 6.677 -3.533 124 H TYR 545 H TYR 545 8.784 5.373 -2.566 125 HA TYR 545 HA TYR 545 9.026 6.846 -0.071 126 HB2 TYR 545 2HB TYR 545 8.332 3.895 -0.504 127 HB3 TYR 545 HB3 TYR 545 8.061 4.809 0.970 128 HD1 TYR 545 HD1 TYR 545 6.598 7.076 0.599 129 HD2 TYR 545 HD2 TYR 545 6.550 3.605 -1.944 130 HE1 TYR 545 HE1 TYR 545 4.388 7.778 -0.316 131 HE2 TYR 545 HE2 TYR 545 4.407 4.307 -2.910 132 HH TYR 545 HH TYR 545 2.693 5.885 -2.859 133 H GLY 546 H GLY 546 10.625 3.930 -1.363 134 HA2 GLY 546 2HA GLY 546 12.259 3.378 0.815 135 HA3 GLY 546 HA3 GLY 546 12.640 2.928 -0.860 136 H ALA 547 H ALA 547 12.894 5.593 -1.840 137 HA ALA 547 HA ALA 547 15.629 6.087 -1.030 138 HB1 ALA 547 3HB ALA 547 13.829 7.541 -3.074 139 HB2 ALA 547 1HB ALA 547 15.582 7.748 -2.935 140 HB3 ALA 547 2HB ALA 547 14.924 6.186 -3.436 141 H ALA 548 H ALA 548 12.556 7.454 -0.189 142 HA ALA 548 HA ALA 548 13.744 9.848 1.073 143 HB1 ALA 548 3HB ALA 548 11.359 10.461 1.453 144 HB2 ALA 548 1HB ALA 548 11.594 10.004 -0.241 145 HB3 ALA 548 2HB ALA 548 10.840 8.858 0.886 146 H VAL 549 H VAL 549 12.864 6.656 1.925 147 HA VAL 549 HA VAL 549 12.707 7.375 4.812 148 HB VAL 549 HB VAL 549 11.510 5.014 3.277 149 HG11 VAL 549 1HG1 VAL 549 11.381 5.571 6.290 150 HG12 VAL 549 2HG1 VAL 549 10.361 4.405 5.427 151 HG13 VAL 549 3HG1 VAL 549 12.105 4.156 5.507 152 HG21 VAL 549 3HG2 VAL 549 10.299 7.248 3.042 153 HG22 VAL 549 1HG2 VAL 549 9.335 6.020 3.873 154 HG23 VAL 549 2HG2 VAL 549 10.136 7.307 4.801 155 H LEU 550 H LEU 550 14.313 5.212 2.533 156 HA LEU 550 HA LEU 550 15.758 3.850 4.726 157 HB2 LEU 550 2HB LEU 550 15.889 3.073 1.795 158 HB3 LEU 550 HB3 LEU 550 16.213 2.067 3.179 159 HG LEU 550 HG LEU 550 13.451 3.146 2.441 160 HD11 LEU 550 1HD1 LEU 550 14.321 1.706 0.628 161 HD12 LEU 550 2HD1 LEU 550 12.968 0.933 1.477 162 HD13 LEU 550 3HD1 LEU 550 14.634 0.420 1.806 163 HD21 LEU 550 3HD2 LEU 550 12.551 1.465 3.930 164 HD22 LEU 550 1HD2 LEU 550 13.664 2.534 4.807 165 HD23 LEU 550 2HD2 LEU 550 14.189 0.901 4.335 166 H PHE 551 H PHE 551 16.254 5.431 1.603 167 HA PHE 551 HA PHE 551 19.152 5.130 1.715 168 HB2 PHE 551 2HB PHE 551 17.683 5.155 -0.375 169 HB3 PHE 551 HB3 PHE 551 17.603 6.903 -0.204 170 HD1 PHE 551 HD2 PHE 551 19.878 4.004 -0.805 171 HD2 PHE 551 HD1 PHE 551 19.468 8.294 -0.893 172 HE1 PHE 551 HE2 PHE 551 22.007 4.181 -2.082 173 HE2 PHE 551 HE1 PHE 551 21.594 8.466 -2.171 174 HZ PHE 551 HZ PHE 551 22.862 6.416 -2.761 Start of MODEL 16 1 H1 LEU 532 H1 LEU 532 1.774 -1.002 0.787 2 H2 LEU 532 H2 LEU 532 3.348 -0.904 1.182 3 H3 LEU 532 H3 LEU 532 2.683 -2.339 0.778 4 HA LEU 532 HA LEU 532 2.980 -0.045 -1.099 5 HB2 LEU 532 2HB LEU 532 4.948 -1.903 -0.222 6 HB3 LEU 532 HB3 LEU 532 4.421 -2.626 -1.707 7 HG LEU 532 HG LEU 532 6.397 -1.267 -2.027 8 HD11 LEU 532 1HD1 LEU 532 4.691 -1.328 -3.897 9 HD12 LEU 532 2HD1 LEU 532 5.806 0.032 -3.932 10 HD13 LEU 532 3HD1 LEU 532 4.156 0.293 -3.376 11 HD21 LEU 532 3HD2 LEU 532 6.082 0.346 -0.148 12 HD22 LEU 532 1HD2 LEU 532 4.862 1.224 -1.100 13 HD23 LEU 532 2HD2 LEU 532 6.525 1.139 -1.666 14 H VAL 533 H VAL 533 2.574 -0.614 -3.390 15 HA VAL 533 HA VAL 533 -0.012 -1.743 -3.779 16 HB VAL 533 HB VAL 533 2.065 -1.260 -5.953 17 HG11 VAL 533 1HG1 VAL 533 0.073 -2.390 -6.849 18 HG12 VAL 533 2HG1 VAL 533 -1.007 -1.251 -6.027 19 HG13 VAL 533 3HG1 VAL 533 0.004 -0.707 -7.370 20 HG21 VAL 533 3HG2 VAL 533 1.115 1.069 -6.171 21 HG22 VAL 533 1HG2 VAL 533 0.174 0.801 -4.698 22 HG23 VAL 533 2HG2 VAL 533 1.952 0.830 -4.641 23 H ARG 534 H ARG 534 -0.704 -3.572 -4.637 24 HA ARG 534 HA ARG 534 0.860 -5.930 -4.254 25 HB2 ARG 534 2HB ARG 534 -1.161 -7.167 -4.464 26 HB3 ARG 534 HB3 ARG 534 -1.503 -5.724 -3.549 27 HG2 ARG 534 2HG ARG 534 -2.180 -6.059 -6.542 28 HG3 ARG 534 HG3 ARG 534 -3.251 -6.462 -5.226 29 HD2 ARG 534 2HD ARG 534 -3.139 -4.034 -4.438 30 HD3 ARG 534 HD3 ARG 534 -2.212 -3.666 -5.892 31 HE ARG 534 HE ARG 534 -4.077 -3.873 -7.216 32 HH11 ARG 534 1HH1 ARG 534 -4.994 -5.029 -3.995 33 HH12 ARG 534 2HH1 ARG 534 -6.686 -5.064 -4.391 34 HH21 ARG 534 1HH2 ARG 534 -6.267 -3.943 -7.652 35 HH22 ARG 534 2HH2 ARG 534 -7.395 -4.432 -6.428 36 H VAL 535 H VAL 535 1.912 -4.530 -6.376 37 HA VAL 535 HA VAL 535 2.688 -6.416 -8.246 38 HB VAL 535 HB VAL 535 0.550 -6.547 -9.296 39 HG11 VAL 535 1HG1 VAL 535 -0.723 -4.712 -10.262 40 HG12 VAL 535 2HG1 VAL 535 -0.441 -4.348 -8.559 41 HG13 VAL 535 3HG1 VAL 535 0.509 -3.536 -9.820 42 HG21 VAL 535 3HG2 VAL 535 2.306 -4.881 -11.146 43 HG22 VAL 535 1HG2 VAL 535 2.511 -6.608 -10.813 44 HG23 VAL 535 2HG2 VAL 535 1.045 -6.030 -11.617 45 H ALA 536 H ALA 536 1.818 -2.927 -8.113 46 HA ALA 536 HA ALA 536 4.178 -2.269 -9.702 47 HB1 ALA 536 3HB ALA 536 1.979 -1.298 -10.210 48 HB2 ALA 536 1HB ALA 536 1.961 -0.506 -8.604 49 HB3 ALA 536 2HB ALA 536 3.182 -0.067 -9.812 50 H ARG 537 H ARG 537 5.495 -3.045 -8.063 51 HA ARG 537 HA ARG 537 6.226 -1.076 -5.934 52 HB2 ARG 537 2HB ARG 537 7.917 -2.923 -5.188 53 HB3 ARG 537 HB3 ARG 537 6.274 -2.945 -4.631 54 HG2 ARG 537 2HG ARG 537 6.872 -4.532 -7.141 55 HG3 ARG 537 HG3 ARG 537 7.492 -5.137 -5.619 56 HD2 ARG 537 2HD ARG 537 5.307 -5.248 -4.616 57 HD3 ARG 537 HD3 ARG 537 4.554 -4.378 -5.950 58 HE ARG 537 HE ARG 537 5.562 -6.427 -7.312 59 HH11 ARG 537 1HH1 ARG 537 3.780 -6.593 -4.249 60 HH12 ARG 537 2HH1 ARG 537 3.151 -8.173 -4.603 61 HH21 ARG 537 1HH2 ARG 537 4.740 -8.484 -7.664 62 HH22 ARG 537 2HH2 ARG 537 3.677 -9.217 -6.511 63 H LYS 538 H LYS 538 7.915 -3.316 -8.161 64 HA LYS 538 HA LYS 538 10.387 -1.963 -7.926 65 HB2 LYS 538 2HB LYS 538 9.398 -4.096 -9.865 66 HB3 LYS 538 HB3 LYS 538 11.059 -3.495 -9.857 67 HG2 LYS 538 2HG LYS 538 11.268 -4.085 -7.427 68 HG3 LYS 538 HG3 LYS 538 9.656 -4.772 -7.447 69 HD2 LYS 538 2HD LYS 538 10.353 -6.410 -9.206 70 HD3 LYS 538 HD3 LYS 538 11.982 -5.745 -9.215 71 HE2 LYS 538 2HE LYS 538 10.659 -7.013 -6.739 72 HE3 LYS 538 HE3 LYS 538 11.747 -7.863 -7.848 73 HZ1 LYS 538 3HZ LYS 538 13.524 -6.280 -7.251 74 HZ2 LYS 538 1HZ LYS 538 12.953 -7.012 -5.912 75 HZ3 LYS 538 2HZ LYS 538 12.530 -5.470 -6.232 76 H LEU 539 H LEU 539 11.262 -0.318 -8.811 77 HA LEU 539 HA LEU 539 11.606 1.582 -9.967 78 HB2 LEU 539 2HB LEU 539 10.568 0.012 -12.397 79 HB3 LEU 539 HB3 LEU 539 11.370 1.553 -12.452 80 HG LEU 539 HG LEU 539 12.936 -0.055 -13.109 81 HD11 LEU 539 1HD1 LEU 539 13.824 1.764 -11.630 82 HD12 LEU 539 2HD1 LEU 539 14.811 0.295 -11.585 83 HD13 LEU 539 3HD1 LEU 539 13.731 0.667 -10.242 84 HD21 LEU 539 3HD2 LEU 539 13.649 -2.032 -11.943 85 HD22 LEU 539 1HD2 LEU 539 11.889 -2.090 -12.073 86 HD23 LEU 539 2HD2 LEU 539 12.666 -1.652 -10.532 87 H ASP 540 H ASP 540 9.160 1.229 -8.550 88 HA ASP 540 HA ASP 540 7.274 2.999 -10.049 89 HB2 ASP 540 2HB ASP 540 7.001 0.162 -9.397 90 HB3 ASP 540 HB3 ASP 540 5.779 1.012 -8.519 91 H ARG 541 H ARG 541 6.894 1.475 -6.854 92 HA ARG 541 HA ARG 541 6.282 4.219 -5.770 93 HB2 ARG 541 2HB ARG 541 4.970 1.510 -5.505 94 HB3 ARG 541 HB3 ARG 541 4.968 2.562 -4.111 95 HG2 ARG 541 2HG ARG 541 2.938 2.996 -5.216 96 HG3 ARG 541 HG3 ARG 541 3.940 4.414 -5.492 97 HD2 ARG 541 2HD ARG 541 4.406 3.674 -7.809 98 HD3 ARG 541 HD3 ARG 541 3.535 2.158 -7.525 99 HE ARG 541 HE ARG 541 1.813 4.315 -6.867 100 HH11 ARG 541 1HH1 ARG 541 3.200 2.969 -9.874 101 HH12 ARG 541 2HH1 ARG 541 1.834 3.497 -10.801 102 HH21 ARG 541 1HH2 ARG 541 0.143 4.968 -8.147 103 HH22 ARG 541 2HH2 ARG 541 0.146 4.614 -9.848 104 H TYR 542 H TYR 542 7.550 0.985 -4.829 105 HA TYR 542 HA TYR 542 8.635 1.829 -2.335 106 HB2 TYR 542 2HB TYR 542 9.210 -0.299 -2.104 107 HB3 TYR 542 HB3 TYR 542 8.208 -0.568 -3.484 108 HD1 TYR 542 HD2 TYR 542 10.054 0.312 -5.739 109 HD2 TYR 542 HD1 TYR 542 10.774 -2.031 -2.204 110 HE1 TYR 542 HE2 TYR 542 11.934 -0.755 -6.876 111 HE2 TYR 542 HE1 TYR 542 12.666 -3.170 -3.370 112 HH TYR 542 HH TYR 542 13.631 -2.352 -6.727 113 H SER 543 H SER 543 9.698 2.458 -5.465 114 HA SER 543 HA SER 543 12.446 3.159 -5.156 115 HB2 SER 543 2HB SER 543 10.103 4.053 -6.949 116 HB3 SER 543 HB3 SER 543 11.690 4.722 -7.125 117 HG SER 543 HG SER 543 12.486 2.649 -7.627 118 H GLU 544 H GLU 544 9.425 5.164 -4.916 119 HA GLU 544 HA GLU 544 11.068 7.528 -4.333 120 HB2 GLU 544 2HB GLU 544 8.925 8.717 -4.092 121 HB3 GLU 544 HB3 GLU 544 9.210 8.011 -5.696 122 HG2 GLU 544 2HG GLU 544 7.640 6.184 -5.202 123 HG3 GLU 544 HG3 GLU 544 7.419 6.740 -3.558 124 H TYR 545 H TYR 545 8.822 5.398 -2.577 125 HA TYR 545 HA TYR 545 9.077 6.875 -0.082 126 HB2 TYR 545 2HB TYR 545 8.285 3.951 -0.500 127 HB3 TYR 545 HB3 TYR 545 8.021 4.887 0.956 128 HD1 TYR 545 HD1 TYR 545 6.734 7.278 0.443 129 HD2 TYR 545 HD2 TYR 545 6.433 3.673 -1.877 130 HE1 TYR 545 HE1 TYR 545 4.642 8.130 -0.598 131 HE2 TYR 545 HE2 TYR 545 4.412 4.554 -2.994 132 HH TYR 545 HH TYR 545 2.993 7.752 -2.145 133 H GLY 546 H GLY 546 10.653 3.947 -1.366 134 HA2 GLY 546 2HA GLY 546 12.275 3.351 0.792 135 HA3 GLY 546 HA3 GLY 546 12.692 2.968 -0.881 136 H ALA 547 H ALA 547 12.941 5.634 -1.817 137 HA ALA 547 HA ALA 547 15.644 6.158 -0.940 138 HB1 ALA 547 3HB ALA 547 14.988 6.237 -3.361 139 HB2 ALA 547 1HB ALA 547 13.873 7.570 -3.029 140 HB3 ALA 547 2HB ALA 547 15.611 7.815 -2.846 141 H ALA 548 H ALA 548 12.543 7.466 -0.130 142 HA ALA 548 HA ALA 548 13.668 9.876 1.174 143 HB1 ALA 548 3HB ALA 548 10.801 8.816 0.891 144 HB2 ALA 548 1HB ALA 548 11.251 10.406 1.537 145 HB3 ALA 548 2HB ALA 548 11.538 10.025 -0.172 146 H VAL 549 H VAL 549 12.817 6.660 1.970 147 HA VAL 549 HA VAL 549 12.600 7.350 4.866 148 HB VAL 549 HB VAL 549 11.464 4.986 3.293 149 HG11 VAL 549 1HG1 VAL 549 11.254 5.543 6.303 150 HG12 VAL 549 2HG1 VAL 549 10.287 4.349 5.428 151 HG13 VAL 549 3HG1 VAL 549 12.019 4.127 5.536 152 HG21 VAL 549 3HG2 VAL 549 10.027 7.259 4.794 153 HG22 VAL 549 1HG2 VAL 549 10.230 7.205 3.037 154 HG23 VAL 549 2HG2 VAL 549 9.266 5.963 3.842 155 H LEU 550 H LEU 550 14.246 5.207 2.584 156 HA LEU 550 HA LEU 550 15.666 3.841 4.790 157 HB2 LEU 550 2HB LEU 550 15.894 3.107 1.851 158 HB3 LEU 550 HB3 LEU 550 16.186 2.092 3.231 159 HG LEU 550 HG LEU 550 13.430 3.149 2.451 160 HD11 LEU 550 1HD1 LEU 550 14.348 1.731 0.651 161 HD12 LEU 550 2HD1 LEU 550 12.989 0.944 1.467 162 HD13 LEU 550 3HD1 LEU 550 14.654 0.426 1.816 163 HD21 LEU 550 3HD2 LEU 550 14.184 0.908 4.358 164 HD22 LEU 550 1HD2 LEU 550 12.538 1.421 3.918 165 HD23 LEU 550 2HD2 LEU 550 13.586 2.518 4.816 166 H PHE 551 H PHE 551 16.227 5.485 1.719 167 HA PHE 551 HA PHE 551 19.125 5.301 1.911 168 HB2 PHE 551 2HB PHE 551 17.766 5.345 -0.214 169 HB3 PHE 551 HB3 PHE 551 17.547 7.075 0.035 170 HD1 PHE 551 HD2 PHE 551 20.047 4.386 -0.598 171 HD2 PHE 551 HD1 PHE 551 19.308 8.642 -0.528 172 HE1 PHE 551 HE2 PHE 551 22.201 4.782 -1.754 173 HE2 PHE 551 HE1 PHE 551 21.460 9.024 -1.703 174 HZ PHE 551 HZ PHE 551 22.918 7.100 -2.310 Start of MODEL 17 1 H1 LEU 532 H1 LEU 532 2.925 -1.547 0.971 2 H2 LEU 532 H2 LEU 532 2.279 -2.773 0.127 3 H3 LEU 532 H3 LEU 532 1.391 -1.465 0.467 4 HA LEU 532 HA LEU 532 2.798 -0.025 -0.908 5 HB2 LEU 532 2HB LEU 532 4.735 -1.722 -0.462 6 HB3 LEU 532 HB3 LEU 532 4.186 -2.619 -1.834 7 HG LEU 532 HG LEU 532 6.146 -1.152 -2.218 8 HD11 LEU 532 1HD1 LEU 532 3.896 -0.074 -3.967 9 HD12 LEU 532 2HD1 LEU 532 4.666 -1.668 -4.193 10 HD13 LEU 532 3HD1 LEU 532 5.618 -0.202 -4.331 11 HD21 LEU 532 3HD2 LEU 532 6.081 1.247 -2.221 12 HD22 LEU 532 1HD2 LEU 532 5.475 0.710 -0.651 13 HD23 LEU 532 2HD2 LEU 532 4.355 1.304 -1.896 14 H VAL 533 H VAL 533 2.935 -2.435 -3.293 15 HA VAL 533 HA VAL 533 0.146 -2.376 -4.189 16 HB VAL 533 HB VAL 533 2.387 -1.126 -5.876 17 HG11 VAL 533 1HG1 VAL 533 -0.521 -1.671 -6.648 18 HG12 VAL 533 2HG1 VAL 533 0.588 -0.664 -7.584 19 HG13 VAL 533 3HG1 VAL 533 0.938 -2.371 -7.384 20 HG21 VAL 533 3HG2 VAL 533 0.988 0.951 -5.890 21 HG22 VAL 533 1HG2 VAL 533 -0.105 0.217 -4.715 22 HG23 VAL 533 2HG2 VAL 533 1.585 0.568 -4.289 23 H ARG 534 H ARG 534 -0.177 -3.983 -5.741 24 HA ARG 534 HA ARG 534 1.908 -6.132 -5.725 25 HB2 ARG 534 2HB ARG 534 0.269 -7.778 -5.789 26 HB3 ARG 534 HB3 ARG 534 -0.189 -6.668 -4.529 27 HG2 ARG 534 2HG ARG 534 -1.449 -6.589 -7.334 28 HG3 ARG 534 HG3 ARG 534 -1.999 -7.663 -6.070 29 HD2 ARG 534 2HD ARG 534 -2.506 -5.730 -4.585 30 HD3 ARG 534 HD3 ARG 534 -1.993 -4.611 -5.858 31 HE ARG 534 HE ARG 534 -3.879 -6.307 -7.034 32 HH11 ARG 534 1HH1 ARG 534 -3.988 -3.927 -4.401 33 HH12 ARG 534 2HH1 ARG 534 -5.671 -3.608 -4.661 34 HH21 ARG 534 1HH2 ARG 534 -6.046 -5.848 -7.287 35 HH22 ARG 534 2HH2 ARG 534 -6.811 -4.673 -6.256 36 H VAL 535 H VAL 535 -0.098 -4.360 -7.960 37 HA VAL 535 HA VAL 535 0.498 -5.930 -10.308 38 HB VAL 535 HB VAL 535 -0.432 -3.031 -10.077 39 HG11 VAL 535 1HG1 VAL 535 0.459 -3.388 -12.358 40 HG12 VAL 535 2HG1 VAL 535 -0.461 -4.893 -12.516 41 HG13 VAL 535 3HG1 VAL 535 -1.305 -3.338 -12.416 42 HG21 VAL 535 3HG2 VAL 535 -2.703 -3.959 -10.539 43 HG22 VAL 535 1HG2 VAL 535 -2.044 -5.600 -10.477 44 HG23 VAL 535 2HG2 VAL 535 -2.061 -4.592 -9.027 45 H ALA 536 H ALA 536 2.135 -3.233 -8.671 46 HA ALA 536 HA ALA 536 4.543 -3.584 -10.310 47 HB1 ALA 536 3HB ALA 536 3.140 -1.835 -11.475 48 HB2 ALA 536 1HB ALA 536 3.033 -0.920 -9.965 49 HB3 ALA 536 2HB ALA 536 4.599 -1.129 -10.779 50 H ARG 537 H ARG 537 6.361 -2.586 -9.330 51 HA ARG 537 HA ARG 537 6.290 -1.158 -6.877 52 HB2 ARG 537 2HB ARG 537 7.633 -2.752 -5.509 53 HB3 ARG 537 HB3 ARG 537 5.932 -3.100 -5.665 54 HG2 ARG 537 2HG ARG 537 7.909 -4.530 -7.501 55 HG3 ARG 537 HG3 ARG 537 7.776 -5.011 -5.831 56 HD2 ARG 537 2HD ARG 537 5.489 -5.063 -7.865 57 HD3 ARG 537 HD3 ARG 537 6.399 -6.438 -7.311 58 HE ARG 537 HE ARG 537 4.331 -4.925 -5.842 59 HH11 ARG 537 1HH1 ARG 537 6.786 -7.467 -5.526 60 HH12 ARG 537 2HH1 ARG 537 6.087 -8.084 -4.063 61 HH21 ARG 537 1HH2 ARG 537 3.527 -5.724 -3.943 62 HH22 ARG 537 2HH2 ARG 537 4.238 -7.128 -3.190 63 H LYS 538 H LYS 538 8.488 -3.322 -8.638 64 HA LYS 538 HA LYS 538 10.854 -1.853 -8.347 65 HB2 LYS 538 2HB LYS 538 9.948 -3.736 -10.568 66 HB3 LYS 538 HB3 LYS 538 11.583 -3.100 -10.436 67 HG2 LYS 538 2HG LYS 538 11.817 -4.070 -8.148 68 HG3 LYS 538 HG3 LYS 538 10.204 -4.747 -8.256 69 HD2 LYS 538 2HD LYS 538 10.894 -6.089 -10.267 70 HD3 LYS 538 HD3 LYS 538 12.525 -5.431 -10.138 71 HE2 LYS 538 2HE LYS 538 12.767 -6.457 -7.847 72 HE3 LYS 538 HE3 LYS 538 11.125 -7.115 -7.966 73 HZ1 LYS 538 3HZ LYS 538 11.858 -8.408 -9.915 74 HZ2 LYS 538 1HZ LYS 538 12.791 -8.763 -8.623 75 HZ3 LYS 538 2HZ LYS 538 13.369 -7.799 -9.813 76 H LEU 539 H LEU 539 11.532 0.001 -9.009 77 HA LEU 539 HA LEU 539 11.778 2.007 -9.985 78 HB2 LEU 539 2HB LEU 539 10.722 0.675 -12.547 79 HB3 LEU 539 HB3 LEU 539 11.470 2.244 -12.448 80 HG LEU 539 HG LEU 539 13.077 0.800 -13.318 81 HD11 LEU 539 1HD1 LEU 539 13.945 2.467 -11.670 82 HD12 LEU 539 2HD1 LEU 539 14.976 1.038 -11.807 83 HD13 LEU 539 3HD1 LEU 539 13.916 1.219 -10.407 84 HD21 LEU 539 3HD2 LEU 539 13.885 -1.262 -12.444 85 HD22 LEU 539 1HD2 LEU 539 12.120 -1.380 -12.463 86 HD23 LEU 539 2HD2 LEU 539 12.982 -1.089 -10.931 87 H ASP 540 H ASP 540 9.174 1.195 -8.723 88 HA ASP 540 HA ASP 540 7.303 3.100 -10.071 89 HB2 ASP 540 2HB ASP 540 7.099 0.269 -9.690 90 HB3 ASP 540 HB3 ASP 540 5.936 0.910 -8.568 91 H ARG 541 H ARG 541 6.824 1.500 -6.961 92 HA ARG 541 HA ARG 541 6.217 4.202 -5.772 93 HB2 ARG 541 2HB ARG 541 4.864 1.501 -5.708 94 HB3 ARG 541 HB3 ARG 541 4.884 2.407 -4.206 95 HG2 ARG 541 2HG ARG 541 2.851 2.964 -5.290 96 HG3 ARG 541 HG3 ARG 541 3.869 4.390 -5.374 97 HD2 ARG 541 2HD ARG 541 4.425 3.824 -7.767 98 HD3 ARG 541 HD3 ARG 541 3.419 2.377 -7.650 99 HE ARG 541 HE ARG 541 1.909 4.674 -6.850 100 HH11 ARG 541 1HH1 ARG 541 3.153 3.247 -9.864 101 HH12 ARG 541 2HH1 ARG 541 1.961 4.078 -10.822 102 HH21 ARG 541 1HH2 ARG 541 0.383 5.633 -8.141 103 HH22 ARG 541 2HH2 ARG 541 0.408 5.384 -9.864 104 H TYR 542 H TYR 542 7.370 0.936 -4.835 105 HA TYR 542 HA TYR 542 8.435 1.684 -2.322 106 HB2 TYR 542 2HB TYR 542 8.895 -0.502 -2.193 107 HB3 TYR 542 HB3 TYR 542 8.108 -0.653 -3.734 108 HD1 TYR 542 HD2 TYR 542 9.852 0.134 -5.768 109 HD2 TYR 542 HD1 TYR 542 10.850 -1.838 -2.082 110 HE1 TYR 542 HE2 TYR 542 11.870 -0.731 -6.832 111 HE2 TYR 542 HE1 TYR 542 12.913 -2.756 -3.156 112 HH TYR 542 HH TYR 542 13.801 -2.024 -6.557 113 H SER 543 H SER 543 9.656 2.307 -5.450 114 HA SER 543 HA SER 543 12.400 2.944 -5.015 115 HB2 SER 543 2HB SER 543 10.154 3.806 -6.933 116 HB3 SER 543 HB3 SER 543 11.743 4.505 -7.048 117 HG SER 543 HG SER 543 12.613 2.409 -7.413 118 H GLU 544 H GLU 544 9.437 5.055 -4.963 119 HA GLU 544 HA GLU 544 11.116 7.375 -4.338 120 HB2 GLU 544 2HB GLU 544 8.985 8.598 -4.122 121 HB3 GLU 544 HB3 GLU 544 9.269 7.863 -5.707 122 HG2 GLU 544 2HG GLU 544 7.671 6.084 -5.223 123 HG3 GLU 544 HG3 GLU 544 7.467 6.626 -3.563 124 H TYR 545 H TYR 545 8.820 5.291 -2.575 125 HA TYR 545 HA TYR 545 9.100 6.760 -0.090 126 HB2 TYR 545 2HB TYR 545 8.333 3.814 -0.488 127 HB3 TYR 545 HB3 TYR 545 8.064 4.757 0.974 128 HD1 TYR 545 HD1 TYR 545 6.706 7.105 0.493 129 HD2 TYR 545 HD2 TYR 545 6.502 3.517 -1.868 130 HE1 TYR 545 HE1 TYR 545 4.571 7.890 -0.497 131 HE2 TYR 545 HE2 TYR 545 4.436 4.329 -2.943 132 HH TYR 545 HH TYR 545 2.901 7.448 -2.024 133 H GLY 546 H GLY 546 10.653 3.798 -1.359 134 HA2 GLY 546 2HA GLY 546 12.384 3.234 0.731 135 HA3 GLY 546 HA3 GLY 546 12.747 2.906 -0.962 136 H ALA 547 H ALA 547 12.892 5.619 -1.837 137 HA ALA 547 HA ALA 547 15.596 6.189 -0.984 138 HB1 ALA 547 3HB ALA 547 13.780 7.571 -3.045 139 HB2 ALA 547 1HB ALA 547 15.525 7.860 -2.885 140 HB3 ALA 547 2HB ALA 547 14.936 6.278 -3.405 141 H ALA 548 H ALA 548 12.456 7.425 -0.198 142 HA ALA 548 HA ALA 548 13.509 9.901 1.047 143 HB1 ALA 548 3HB ALA 548 10.664 8.761 0.794 144 HB2 ALA 548 1HB ALA 548 11.086 10.377 1.392 145 HB3 ALA 548 2HB ALA 548 11.385 9.965 -0.292 146 H VAL 549 H VAL 549 12.743 6.695 1.925 147 HA VAL 549 HA VAL 549 12.561 7.423 4.808 148 HB VAL 549 HB VAL 549 11.521 4.971 3.309 149 HG11 VAL 549 1HG1 VAL 549 10.366 4.350 5.453 150 HG12 VAL 549 2HG1 VAL 549 12.117 4.246 5.592 151 HG13 VAL 549 3HG1 VAL 549 11.255 5.631 6.290 152 HG21 VAL 549 3HG2 VAL 549 9.995 7.258 4.704 153 HG22 VAL 549 1HG2 VAL 549 10.152 7.089 2.957 154 HG23 VAL 549 2HG2 VAL 549 9.258 5.877 3.864 155 H LEU 550 H LEU 550 14.257 5.292 2.541 156 HA LEU 550 HA LEU 550 15.749 4.042 4.779 157 HB2 LEU 550 2HB LEU 550 15.972 3.221 1.861 158 HB3 LEU 550 HB3 LEU 550 16.309 2.266 3.282 159 HG LEU 550 HG LEU 550 13.514 3.198 2.462 160 HD11 LEU 550 1HD1 LEU 550 14.852 0.512 1.910 161 HD12 LEU 550 2HD1 LEU 550 14.491 1.761 0.703 162 HD13 LEU 550 3HD1 LEU 550 13.173 0.934 1.532 163 HD21 LEU 550 3HD2 LEU 550 12.674 1.485 3.959 164 HD22 LEU 550 1HD2 LEU 550 13.687 2.644 4.849 165 HD23 LEU 550 2HD2 LEU 550 14.330 1.040 4.437 166 H PHE 551 H PHE 551 16.219 5.612 1.660 167 HA PHE 551 HA PHE 551 19.133 5.483 1.820 168 HB2 PHE 551 2HB PHE 551 17.659 5.427 -0.282 169 HB3 PHE 551 HB3 PHE 551 17.527 7.171 -0.127 170 HD1 PHE 551 HD1 PHE 551 19.912 4.339 -0.614 171 HD2 PHE 551 HD2 PHE 551 19.323 8.605 -0.885 172 HE1 PHE 551 HE1 PHE 551 22.018 4.542 -1.927 173 HE2 PHE 551 HE2 PHE 551 21.434 8.807 -2.179 174 HZ PHE 551 HZ PHE 551 22.788 6.782 -2.690 Start of MODEL 18 1 H1 LEU 532 H1 LEU 532 2.776 0.921 0.536 2 H2 LEU 532 H2 LEU 532 2.663 -0.634 0.044 3 H3 LEU 532 H3 LEU 532 1.331 0.223 0.331 4 HA LEU 532 HA LEU 532 1.691 1.726 -1.521 5 HB2 LEU 532 2HB LEU 532 3.641 1.559 -2.970 6 HB3 LEU 532 HB3 LEU 532 4.128 1.756 -1.329 7 HG LEU 532 HG LEU 532 4.055 -1.109 -1.784 8 HD11 LEU 532 1HD1 LEU 532 5.587 0.347 -3.985 9 HD12 LEU 532 2HD1 LEU 532 4.137 -0.633 -4.249 10 HD13 LEU 532 3HD1 LEU 532 5.622 -1.381 -3.658 11 HD21 LEU 532 3HD2 LEU 532 6.402 0.834 -1.576 12 HD22 LEU 532 1HD2 LEU 532 6.496 -0.922 -1.351 13 HD23 LEU 532 2HD2 LEU 532 5.571 0.072 -0.217 14 H VAL 533 H VAL 533 2.069 0.858 -4.062 15 HA VAL 533 HA VAL 533 -0.305 -0.529 -4.635 16 HB VAL 533 HB VAL 533 2.115 -0.224 -6.475 17 HG11 VAL 533 1HG1 VAL 533 0.336 -0.321 -8.316 18 HG12 VAL 533 2HG1 VAL 533 0.647 -1.854 -7.499 19 HG13 VAL 533 3HG1 VAL 533 -0.802 -0.908 -7.082 20 HG21 VAL 533 3HG2 VAL 533 0.915 1.806 -7.333 21 HG22 VAL 533 1HG2 VAL 533 -0.346 1.572 -6.119 22 HG23 VAL 533 2HG2 VAL 533 1.298 1.990 -5.621 23 H ARG 534 H ARG 534 -0.775 -2.498 -5.431 24 HA ARG 534 HA ARG 534 0.665 -4.666 -4.053 25 HB2 ARG 534 2HB ARG 534 -2.095 -4.567 -5.398 26 HB3 ARG 534 HB3 ARG 534 -1.428 -5.953 -4.558 27 HG2 ARG 534 2HG ARG 534 -2.825 -4.984 -2.986 28 HG3 ARG 534 HG3 ARG 534 -1.215 -4.541 -2.438 29 HD2 ARG 534 2HD ARG 534 -1.532 -2.211 -3.201 30 HD3 ARG 534 HD3 ARG 534 -2.960 -2.655 -4.110 31 HE ARG 534 HE ARG 534 -4.240 -2.769 -2.167 32 HH11 ARG 534 1HH1 ARG 534 -0.907 -1.944 -1.221 33 HH12 ARG 534 2HH1 ARG 534 -1.371 -1.744 0.444 34 HH21 ARG 534 1HH2 ARG 534 -4.747 -2.362 -0.050 35 HH22 ARG 534 2HH2 ARG 534 -3.506 -1.911 1.083 36 H VAL 535 H VAL 535 -0.478 -4.005 -7.344 37 HA VAL 535 HA VAL 535 0.425 -6.504 -8.460 38 HB VAL 535 HB VAL 535 -0.404 -3.902 -9.827 39 HG11 VAL 535 1HG1 VAL 535 -0.041 -6.694 -11.048 40 HG12 VAL 535 2HG1 VAL 535 -0.833 -5.329 -11.863 41 HG13 VAL 535 3HG1 VAL 535 0.874 -5.236 -11.477 42 HG21 VAL 535 3HG2 VAL 535 -2.587 -5.087 -10.191 43 HG22 VAL 535 1HG2 VAL 535 -1.993 -6.465 -9.257 44 HG23 VAL 535 2HG2 VAL 535 -2.249 -4.890 -8.474 45 H ALA 536 H ALA 536 1.894 -3.247 -8.267 46 HA ALA 536 HA ALA 536 4.438 -4.271 -9.436 47 HB1 ALA 536 3HB ALA 536 2.959 -1.661 -10.090 48 HB2 ALA 536 1HB ALA 536 4.566 -2.095 -10.679 49 HB3 ALA 536 2HB ALA 536 3.156 -3.019 -11.201 50 H ARG 537 H ARG 537 6.162 -3.673 -8.376 51 HA ARG 537 HA ARG 537 6.048 -1.482 -6.328 52 HB2 ARG 537 2HB ARG 537 7.537 -4.133 -5.829 53 HB3 ARG 537 HB3 ARG 537 7.362 -2.773 -4.751 54 HG2 ARG 537 2HG ARG 537 5.737 -4.082 -3.827 55 HG3 ARG 537 HG3 ARG 537 4.715 -3.339 -5.047 56 HD2 ARG 537 2HD ARG 537 5.205 -5.356 -6.563 57 HD3 ARG 537 HD3 ARG 537 6.141 -6.061 -5.265 58 HE ARG 537 HE ARG 537 3.251 -5.986 -5.555 59 HH11 ARG 537 1HH1 ARG 537 5.732 -6.261 -3.025 60 HH12 ARG 537 2HH1 ARG 537 4.647 -7.120 -1.971 61 HH21 ARG 537 1HH2 ARG 537 1.978 -7.047 -4.205 62 HH22 ARG 537 2HH2 ARG 537 2.513 -7.528 -2.615 63 H LYS 538 H LYS 538 8.200 -3.803 -7.975 64 HA LYS 538 HA LYS 538 10.623 -2.474 -7.831 65 HB2 LYS 538 2HB LYS 538 10.286 -4.822 -8.449 66 HB3 LYS 538 HB3 LYS 538 9.560 -4.354 -9.986 67 HG2 LYS 538 2HG LYS 538 11.709 -3.400 -10.758 68 HG3 LYS 538 HG3 LYS 538 12.418 -3.576 -9.165 69 HD2 LYS 538 2HD LYS 538 13.283 -5.332 -10.536 70 HD3 LYS 538 HD3 LYS 538 12.219 -6.076 -9.350 71 HE2 LYS 538 2HE LYS 538 10.402 -6.288 -11.098 72 HE3 LYS 538 HE3 LYS 538 11.425 -5.421 -12.269 73 HZ1 LYS 538 3HZ LYS 538 12.125 -8.046 -11.039 74 HZ2 LYS 538 1HZ LYS 538 13.044 -7.236 -12.121 75 HZ3 LYS 538 2HZ LYS 538 11.583 -7.824 -12.558 76 H LEU 539 H LEU 539 11.401 -0.667 -8.657 77 HA LEU 539 HA LEU 539 11.664 1.288 -9.781 78 HB2 LEU 539 2HB LEU 539 10.766 -0.343 -12.208 79 HB3 LEU 539 HB3 LEU 539 11.604 1.188 -12.280 80 HG LEU 539 HG LEU 539 12.803 -1.335 -11.015 81 HD11 LEU 539 1HD1 LEU 539 13.262 -0.156 -13.807 82 HD12 LEU 539 2HD1 LEU 539 12.424 -1.681 -13.433 83 HD13 LEU 539 3HD1 LEU 539 14.149 -1.512 -13.105 84 HD21 LEU 539 3HD2 LEU 539 14.072 1.352 -11.780 85 HD22 LEU 539 1HD2 LEU 539 14.958 -0.080 -11.239 86 HD23 LEU 539 2HD2 LEU 539 13.851 0.732 -10.133 87 H ASP 540 H ASP 540 9.197 0.976 -8.442 88 HA ASP 540 HA ASP 540 7.319 2.568 -10.137 89 HB2 ASP 540 2HB ASP 540 6.985 -0.169 -9.457 90 HB3 ASP 540 HB3 ASP 540 5.946 0.615 -8.318 91 H ARG 541 H ARG 541 6.853 1.391 -6.847 92 HA ARG 541 HA ARG 541 6.487 4.235 -5.929 93 HB2 ARG 541 2HB ARG 541 4.824 1.735 -5.655 94 HB3 ARG 541 HB3 ARG 541 4.973 2.752 -4.245 95 HG2 ARG 541 2HG ARG 541 3.032 3.532 -5.304 96 HG3 ARG 541 HG3 ARG 541 4.230 4.758 -5.653 97 HD2 ARG 541 2HD ARG 541 4.544 3.867 -7.962 98 HD3 ARG 541 HD3 ARG 541 3.488 2.491 -7.580 99 HE ARG 541 HE ARG 541 2.167 5.023 -7.112 100 HH11 ARG 541 1HH1 ARG 541 3.029 2.847 -9.804 101 HH12 ARG 541 2HH1 ARG 541 1.679 3.380 -10.749 102 HH21 ARG 541 1HH2 ARG 541 0.482 5.660 -8.413 103 HH22 ARG 541 2HH2 ARG 541 0.254 4.942 -9.978 104 H TYR 542 H TYR 542 7.491 0.960 -4.821 105 HA TYR 542 HA TYR 542 8.512 1.825 -2.313 106 HB2 TYR 542 2HB TYR 542 9.054 -0.327 -2.043 107 HB3 TYR 542 HB3 TYR 542 8.127 -0.600 -3.474 108 HD1 TYR 542 HD2 TYR 542 9.912 0.136 -5.695 109 HD2 TYR 542 HD1 TYR 542 10.804 -1.860 -1.983 110 HE1 TYR 542 HE2 TYR 542 11.837 -0.933 -6.756 111 HE2 TYR 542 HE1 TYR 542 12.740 -2.985 -3.059 112 HH TYR 542 HH TYR 542 13.988 -3.219 -4.988 113 H SER 543 H SER 543 9.709 2.296 -5.457 114 HA SER 543 HA SER 543 12.407 3.068 -5.145 115 HB2 SER 543 2HB SER 543 10.032 3.907 -6.904 116 HB3 SER 543 HB3 SER 543 11.604 4.601 -7.131 117 HG SER 543 HG SER 543 12.425 2.493 -7.569 118 H GLU 544 H GLU 544 9.394 5.091 -4.923 119 HA GLU 544 HA GLU 544 11.062 7.441 -4.322 120 HB2 GLU 544 2HB GLU 544 8.932 8.652 -4.077 121 HB3 GLU 544 HB3 GLU 544 9.211 7.941 -5.675 122 HG2 GLU 544 2HG GLU 544 7.632 6.138 -5.210 123 HG3 GLU 544 HG3 GLU 544 7.410 6.659 -3.546 124 H TYR 545 H TYR 545 8.795 5.329 -2.580 125 HA TYR 545 HA TYR 545 9.052 6.779 -0.084 126 HB2 TYR 545 2HB TYR 545 8.312 3.838 -0.537 127 HB3 TYR 545 HB3 TYR 545 8.037 4.721 0.951 128 HD1 TYR 545 HD1 TYR 545 6.681 7.086 0.584 129 HD2 TYR 545 HD2 TYR 545 6.468 3.605 -1.961 130 HE1 TYR 545 HE1 TYR 545 4.534 7.905 -0.364 131 HE2 TYR 545 HE2 TYR 545 4.388 4.455 -2.959 132 HH TYR 545 HH TYR 545 2.854 7.538 -1.897 133 H GLY 546 H GLY 546 10.676 3.884 -1.394 134 HA2 GLY 546 2HA GLY 546 12.374 3.316 0.735 135 HA3 GLY 546 HA3 GLY 546 12.767 2.992 -0.957 136 H ALA 547 H ALA 547 12.891 5.649 -1.865 137 HA ALA 547 HA ALA 547 15.580 6.308 -1.014 138 HB1 ALA 547 3HB ALA 547 15.437 7.958 -2.919 139 HB2 ALA 547 1HB ALA 547 14.895 6.357 -3.424 140 HB3 ALA 547 2HB ALA 547 13.698 7.627 -3.074 141 H ALA 548 H ALA 548 12.423 7.445 -0.158 142 HA ALA 548 HA ALA 548 13.450 9.897 1.151 143 HB1 ALA 548 3HB ALA 548 10.619 8.721 0.921 144 HB2 ALA 548 1HB ALA 548 11.024 10.315 1.551 145 HB3 ALA 548 2HB ALA 548 11.305 9.946 -0.162 146 H VAL 549 H VAL 549 12.748 6.646 1.935 147 HA VAL 549 HA VAL 549 12.538 7.306 4.838 148 HB VAL 549 HB VAL 549 11.507 4.898 3.262 149 HG11 VAL 549 1HG1 VAL 549 11.316 5.405 6.281 150 HG12 VAL 549 2HG1 VAL 549 10.389 4.181 5.394 151 HG13 VAL 549 3HG1 VAL 549 12.139 4.054 5.489 152 HG21 VAL 549 3HG2 VAL 549 9.260 5.756 3.860 153 HG22 VAL 549 1HG2 VAL 549 9.964 7.066 4.818 154 HG23 VAL 549 2HG2 VAL 549 10.146 7.051 3.054 155 H LEU 550 H LEU 550 14.256 5.265 2.527 156 HA LEU 550 HA LEU 550 15.773 3.957 4.701 157 HB2 LEU 550 2HB LEU 550 16.022 3.287 1.754 158 HB3 LEU 550 HB3 LEU 550 16.389 2.273 3.125 159 HG LEU 550 HG LEU 550 13.577 3.179 2.377 160 HD11 LEU 550 1HD1 LEU 550 14.932 0.527 1.707 161 HD12 LEU 550 2HD1 LEU 550 14.575 1.821 0.553 162 HD13 LEU 550 3HD1 LEU 550 13.246 0.967 1.352 163 HD21 LEU 550 3HD2 LEU 550 12.784 1.372 3.814 164 HD22 LEU 550 1HD2 LEU 550 13.766 2.530 4.718 165 HD23 LEU 550 2HD2 LEU 550 14.463 0.964 4.255 166 H PHE 551 H PHE 551 16.212 5.695 1.655 167 HA PHE 551 HA PHE 551 19.127 5.736 1.880 168 HB2 PHE 551 2HB PHE 551 17.810 5.667 -0.275 169 HB3 PHE 551 HB3 PHE 551 17.394 7.353 -0.017 170 HD1 PHE 551 HD1 PHE 551 20.223 4.994 -0.604 171 HD2 PHE 551 HD2 PHE 551 18.932 9.117 -0.591 172 HE1 PHE 551 HE1 PHE 551 22.327 5.670 -1.756 173 HE2 PHE 551 HE2 PHE 551 21.031 9.777 -1.745 174 HZ PHE 551 HZ PHE 551 22.723 8.058 -2.339 Start of MODEL 19 1 H1 LEU 532 H1 LEU 532 2.630 -2.421 0.774 2 H2 LEU 532 H2 LEU 532 1.830 -1.056 1.095 3 H3 LEU 532 H3 LEU 532 3.431 -1.139 1.384 4 HA LEU 532 HA LEU 532 3.018 0.164 -0.660 5 HB2 LEU 532 2HB LEU 532 4.964 -1.692 -0.213 6 HB3 LEU 532 HB3 LEU 532 4.253 -2.494 -1.578 7 HG LEU 532 HG LEU 532 6.233 -1.215 -2.129 8 HD11 LEU 532 1HD1 LEU 532 4.281 -1.339 -3.831 9 HD12 LEU 532 2HD1 LEU 532 5.575 -0.182 -4.137 10 HD13 LEU 532 3HD1 LEU 532 4.031 0.383 -3.495 11 HD21 LEU 532 3HD2 LEU 532 6.080 0.552 -0.382 12 HD22 LEU 532 1HD2 LEU 532 4.793 1.364 -1.304 13 HD23 LEU 532 2HD2 LEU 532 6.409 1.214 -1.977 14 H VAL 533 H VAL 533 2.327 0.181 -2.912 15 HA VAL 533 HA VAL 533 -0.213 -0.902 -3.508 16 HB VAL 533 HB VAL 533 1.936 0.025 -5.483 17 HG11 VAL 533 1HG1 VAL 533 -1.083 -0.400 -5.814 18 HG12 VAL 533 2HG1 VAL 533 -0.124 0.580 -6.939 19 HG13 VAL 533 3HG1 VAL 533 0.217 -1.135 -6.768 20 HG21 VAL 533 3HG2 VAL 533 1.402 1.823 -3.843 21 HG22 VAL 533 1HG2 VAL 533 0.700 2.220 -5.405 22 HG23 VAL 533 2HG2 VAL 533 -0.337 1.584 -4.120 23 H ARG 534 H ARG 534 -0.915 -2.452 -4.894 24 HA ARG 534 HA ARG 534 0.588 -4.974 -4.624 25 HB2 ARG 534 2HB ARG 534 -2.330 -4.398 -5.392 26 HB3 ARG 534 HB3 ARG 534 -1.620 -5.994 -5.282 27 HG2 ARG 534 2HG ARG 534 -2.690 -5.748 -3.222 28 HG3 ARG 534 HG3 ARG 534 -1.010 -5.468 -2.826 29 HD2 ARG 534 2HD ARG 534 -1.408 -3.020 -2.695 30 HD3 ARG 534 HD3 ARG 534 -3.033 -3.196 -3.331 31 HE ARG 534 HE ARG 534 -2.062 -3.727 -0.612 32 HH11 ARG 534 1HH1 ARG 534 -4.759 -4.405 -2.794 33 HH12 ARG 534 2HH1 ARG 534 -5.848 -4.766 -1.480 34 HH21 ARG 534 1HH2 ARG 534 -3.507 -4.198 1.029 35 HH22 ARG 534 2HH2 ARG 534 -5.137 -4.669 0.647 36 H VAL 535 H VAL 535 -1.093 -3.216 -7.219 37 HA VAL 535 HA VAL 535 -0.375 -5.066 -9.290 38 HB VAL 535 HB VAL 535 -1.264 -3.405 -10.896 39 HG11 VAL 535 1HG1 VAL 535 -3.584 -3.413 -10.106 40 HG12 VAL 535 2HG1 VAL 535 -2.811 -4.940 -9.706 41 HG13 VAL 535 3HG1 VAL 535 -3.067 -3.728 -8.440 42 HG21 VAL 535 3HG2 VAL 535 -1.632 -1.528 -8.505 43 HG22 VAL 535 1HG2 VAL 535 -0.475 -1.278 -9.822 44 HG23 VAL 535 2HG2 VAL 535 -2.210 -1.245 -10.147 45 H ALA 536 H ALA 536 1.469 -2.459 -7.930 46 HA ALA 536 HA ALA 536 3.672 -2.960 -9.763 47 HB1 ALA 536 3HB ALA 536 2.420 -0.178 -9.401 48 HB2 ALA 536 1HB ALA 536 3.872 -0.551 -10.348 49 HB3 ALA 536 2HB ALA 536 2.309 -1.147 -10.881 50 H ARG 537 H ARG 537 5.643 -2.354 -8.906 51 HA ARG 537 HA ARG 537 5.894 -0.792 -6.506 52 HB2 ARG 537 2HB ARG 537 7.243 -2.550 -5.283 53 HB3 ARG 537 HB3 ARG 537 5.498 -2.631 -5.196 54 HG2 ARG 537 2HG ARG 537 6.965 -4.363 -7.203 55 HG3 ARG 537 HG3 ARG 537 6.947 -4.797 -5.521 56 HD2 ARG 537 2HD ARG 537 4.481 -4.545 -7.321 57 HD3 ARG 537 HD3 ARG 537 5.185 -6.010 -6.707 58 HE ARG 537 HE ARG 537 3.529 -4.054 -5.245 59 HH11 ARG 537 1HH1 ARG 537 5.588 -6.922 -4.818 60 HH12 ARG 537 2HH1 ARG 537 4.892 -7.279 -3.269 61 HH21 ARG 537 1HH2 ARG 537 2.719 -4.561 -3.278 62 HH22 ARG 537 2HH2 ARG 537 3.281 -5.963 -2.402 63 H LYS 538 H LYS 538 7.699 -3.256 -8.341 64 HA LYS 538 HA LYS 538 10.242 -2.156 -8.191 65 HB2 LYS 538 2HB LYS 538 10.824 -3.651 -10.051 66 HB3 LYS 538 HB3 LYS 538 9.876 -4.434 -8.804 67 HG2 LYS 538 2HG LYS 538 7.807 -4.188 -10.270 68 HG3 LYS 538 HG3 LYS 538 8.838 -3.500 -11.526 69 HD2 LYS 538 2HD LYS 538 10.188 -5.596 -11.617 70 HD3 LYS 538 HD3 LYS 538 9.225 -6.277 -10.320 71 HE2 LYS 538 2HE LYS 538 8.381 -7.213 -12.386 72 HE3 LYS 538 HE3 LYS 538 7.141 -6.109 -11.778 73 HZ1 LYS 538 3HZ LYS 538 7.933 -4.440 -13.379 74 HZ2 LYS 538 1HZ LYS 538 7.574 -5.814 -14.179 75 HZ3 LYS 538 2HZ LYS 538 9.134 -5.417 -13.904 76 H LEU 539 H LEU 539 11.185 -0.427 -8.947 77 HA LEU 539 HA LEU 539 11.585 1.537 -9.943 78 HB2 LEU 539 2HB LEU 539 11.969 -0.246 -11.837 79 HB3 LEU 539 HB3 LEU 539 10.477 0.370 -12.536 80 HG LEU 539 HG LEU 539 11.589 2.713 -12.555 81 HD11 LEU 539 1HD1 LEU 539 14.080 1.030 -11.884 82 HD12 LEU 539 2HD1 LEU 539 13.417 2.352 -10.910 83 HD13 LEU 539 3HD1 LEU 539 14.120 2.691 -12.484 84 HD21 LEU 539 3HD2 LEU 539 12.909 0.488 -14.194 85 HD22 LEU 539 1HD2 LEU 539 12.901 2.204 -14.593 86 HD23 LEU 539 2HD2 LEU 539 11.384 1.299 -14.585 87 H ASP 540 H ASP 540 9.070 1.270 -8.634 88 HA ASP 540 HA ASP 540 7.296 3.149 -10.131 89 HB2 ASP 540 2HB ASP 540 6.836 0.321 -9.512 90 HB3 ASP 540 HB3 ASP 540 5.650 1.236 -8.661 91 H ARG 541 H ARG 541 7.030 1.565 -6.945 92 HA ARG 541 HA ARG 541 6.339 4.263 -5.803 93 HB2 ARG 541 2HB ARG 541 4.990 1.564 -5.689 94 HB3 ARG 541 HB3 ARG 541 5.005 2.522 -4.224 95 HG2 ARG 541 2HG ARG 541 2.999 3.067 -5.280 96 HG3 ARG 541 HG3 ARG 541 4.027 4.475 -5.503 97 HD2 ARG 541 2HD ARG 541 4.456 3.825 -7.868 98 HD3 ARG 541 HD3 ARG 541 3.536 2.323 -7.652 99 HE ARG 541 HE ARG 541 1.904 4.496 -6.850 100 HH11 ARG 541 1HH1 ARG 541 3.179 3.257 -9.948 101 HH12 ARG 541 2HH1 ARG 541 1.819 3.917 -10.816 102 HH21 ARG 541 1HH2 ARG 541 0.237 5.311 -8.070 103 HH22 ARG 541 2HH2 ARG 541 0.207 5.061 -9.782 104 H TYR 542 H TYR 542 7.489 0.998 -4.852 105 HA TYR 542 HA TYR 542 8.572 1.818 -2.348 106 HB2 TYR 542 2HB TYR 542 9.090 -0.345 -2.106 107 HB3 TYR 542 HB3 TYR 542 8.089 -0.567 -3.507 108 HD1 TYR 542 HD2 TYR 542 9.850 0.179 -5.763 109 HD2 TYR 542 HD1 TYR 542 10.732 -2.033 -2.171 110 HE1 TYR 542 HE2 TYR 542 11.621 -1.005 -6.946 111 HE2 TYR 542 HE1 TYR 542 12.532 -3.238 -3.360 112 HH TYR 542 HH TYR 542 13.662 -3.530 -5.358 113 H SER 543 H SER 543 9.746 2.322 -5.489 114 HA SER 543 HA SER 543 12.461 3.049 -5.142 115 HB2 SER 543 2HB SER 543 10.131 3.972 -6.927 116 HB3 SER 543 HB3 SER 543 11.734 4.625 -7.115 117 HG SER 543 HG SER 543 12.485 2.503 -7.580 118 H GLU 544 H GLU 544 9.481 5.120 -4.931 119 HA GLU 544 HA GLU 544 11.169 7.431 -4.275 120 HB2 GLU 544 2HB GLU 544 9.034 8.661 -4.059 121 HB3 GLU 544 HB3 GLU 544 9.320 7.962 -5.661 122 HG2 GLU 544 2HG GLU 544 7.715 6.173 -5.220 123 HG3 GLU 544 HG3 GLU 544 7.497 6.706 -3.546 124 H TYR 545 H TYR 545 8.860 5.326 -2.580 125 HA TYR 545 HA TYR 545 9.086 6.770 -0.068 126 HB2 TYR 545 2HB TYR 545 8.330 3.842 -0.543 127 HB3 TYR 545 HB3 TYR 545 8.060 4.736 0.946 128 HD1 TYR 545 HD1 TYR 545 6.723 7.110 0.540 129 HD2 TYR 545 HD2 TYR 545 6.492 3.590 -1.934 130 HE1 TYR 545 HE1 TYR 545 4.591 7.939 -0.451 131 HE2 TYR 545 HE2 TYR 545 4.447 4.461 -3.008 132 HH TYR 545 HH TYR 545 2.937 7.568 -2.010 133 H GLY 546 H GLY 546 10.712 3.874 -1.391 134 HA2 GLY 546 2HA GLY 546 12.395 3.312 0.745 135 HA3 GLY 546 HA3 GLY 546 12.802 2.985 -0.941 136 H ALA 547 H ALA 547 12.909 5.656 -1.836 137 HA ALA 547 HA ALA 547 15.579 6.332 -0.969 138 HB1 ALA 547 3HB ALA 547 13.718 7.684 -3.018 139 HB2 ALA 547 1HB ALA 547 15.449 7.996 -2.861 140 HB3 ALA 547 2HB ALA 547 14.889 6.397 -3.381 141 H ALA 548 H ALA 548 12.402 7.462 -0.139 142 HA ALA 548 HA ALA 548 13.401 9.929 1.147 143 HB1 ALA 548 3HB ALA 548 11.261 9.937 -0.209 144 HB2 ALA 548 1HB ALA 548 10.567 8.744 0.903 145 HB3 ALA 548 2HB ALA 548 10.968 10.371 1.478 146 H VAL 549 H VAL 549 12.719 6.697 1.963 147 HA VAL 549 HA VAL 549 12.494 7.357 4.863 148 HB VAL 549 HB VAL 549 11.508 4.928 3.304 149 HG11 VAL 549 1HG1 VAL 549 12.131 4.144 5.565 150 HG12 VAL 549 2HG1 VAL 549 11.254 5.500 6.314 151 HG13 VAL 549 3HG1 VAL 549 10.382 4.235 5.445 152 HG21 VAL 549 3HG2 VAL 549 9.929 7.115 4.785 153 HG22 VAL 549 1HG2 VAL 549 10.122 7.050 3.032 154 HG23 VAL 549 2HG2 VAL 549 9.245 5.764 3.868 155 H LEU 550 H LEU 550 14.251 5.316 2.556 156 HA LEU 550 HA LEU 550 15.760 4.053 4.763 157 HB2 LEU 550 2HB LEU 550 16.011 3.328 1.832 158 HB3 LEU 550 HB3 LEU 550 16.368 2.337 3.225 159 HG LEU 550 HG LEU 550 13.563 3.210 2.420 160 HD11 LEU 550 1HD1 LEU 550 14.600 1.845 0.635 161 HD12 LEU 550 2HD1 LEU 550 13.258 0.997 1.420 162 HD13 LEU 550 3HD1 LEU 550 14.938 0.563 1.809 163 HD21 LEU 550 3HD2 LEU 550 14.410 1.002 4.330 164 HD22 LEU 550 1HD2 LEU 550 12.750 1.462 3.873 165 HD23 LEU 550 2HD2 LEU 550 13.762 2.599 4.789 166 H PHE 551 H PHE 551 16.214 5.716 1.678 167 HA PHE 551 HA PHE 551 19.120 5.702 1.861 168 HB2 PHE 551 2HB PHE 551 17.745 5.678 -0.267 169 HB3 PHE 551 HB3 PHE 551 17.417 7.376 0.000 170 HD1 PHE 551 HD1 PHE 551 20.115 4.886 -0.649 171 HD2 PHE 551 HD2 PHE 551 19.055 9.068 -0.557 172 HE1 PHE 551 HE1 PHE 551 22.230 5.447 -1.814 173 HE2 PHE 551 HE2 PHE 551 21.182 9.627 -1.705 174 HZ PHE 551 HZ PHE 551 22.776 7.827 -2.334 Start of MODEL 20 1 H1 LEU 532 H1 LEU 532 2.426 -1.282 -0.318 2 H2 LEU 532 H2 LEU 532 0.950 -0.686 -0.149 3 H3 LEU 532 H3 LEU 532 2.218 0.219 0.320 4 HA LEU 532 HA LEU 532 1.298 1.042 -1.802 5 HB2 LEU 532 2HB LEU 532 3.426 1.325 -2.985 6 HB3 LEU 532 HB3 LEU 532 3.604 1.457 -1.263 7 HG LEU 532 HG LEU 532 4.473 -0.976 -1.261 8 HD11 LEU 532 1HD1 LEU 532 3.868 -1.865 -3.390 9 HD12 LEU 532 2HD1 LEU 532 5.605 -1.611 -3.481 10 HD13 LEU 532 3HD1 LEU 532 4.515 -0.465 -4.270 11 HD21 LEU 532 3HD2 LEU 532 6.746 -0.256 -1.843 12 HD22 LEU 532 1HD2 LEU 532 5.920 1.011 -0.948 13 HD23 LEU 532 2HD2 LEU 532 6.096 1.151 -2.707 14 H VAL 533 H VAL 533 1.839 0.601 -4.321 15 HA VAL 533 HA VAL 533 -0.271 -1.031 -5.149 16 HB VAL 533 HB VAL 533 2.139 -0.216 -6.798 17 HG11 VAL 533 1HG1 VAL 533 0.888 -1.876 -8.087 18 HG12 VAL 533 2HG1 VAL 533 -0.646 -1.047 -7.755 19 HG13 VAL 533 3HG1 VAL 533 0.577 -0.300 -8.784 20 HG21 VAL 533 3HG2 VAL 533 -0.572 1.229 -6.444 21 HG22 VAL 533 1HG2 VAL 533 0.963 1.779 -5.744 22 HG23 VAL 533 2HG2 VAL 533 0.747 1.774 -7.490 23 H ARG 534 H ARG 534 -0.530 -2.974 -5.805 24 HA ARG 534 HA ARG 534 1.489 -4.966 -5.066 25 HB2 ARG 534 2HB ARG 534 -0.172 -6.599 -4.946 26 HB3 ARG 534 HB3 ARG 534 -0.813 -5.174 -4.190 27 HG2 ARG 534 2HG ARG 534 -1.555 -6.048 -7.049 28 HG3 ARG 534 HG3 ARG 534 -2.397 -6.570 -5.618 29 HD2 ARG 534 2HD ARG 534 -3.004 -4.244 -5.033 30 HD3 ARG 534 HD3 ARG 534 -2.187 -3.641 -6.480 31 HE ARG 534 HE ARG 534 -4.018 -5.666 -7.273 32 HH11 ARG 534 1HH1 ARG 534 -4.219 -2.374 -5.958 33 HH12 ARG 534 2HH1 ARG 534 -5.761 -2.093 -6.714 34 HH21 ARG 534 1HH2 ARG 534 -5.996 -5.215 -8.203 35 HH22 ARG 534 2HH2 ARG 534 -6.738 -3.664 -7.973 36 H VAL 535 H VAL 535 -0.146 -4.072 -8.047 37 HA VAL 535 HA VAL 535 0.955 -6.253 -9.598 38 HB VAL 535 HB VAL 535 0.040 -5.143 -11.588 39 HG11 VAL 535 1HG1 VAL 535 -1.977 -5.113 -9.303 40 HG12 VAL 535 2HG1 VAL 535 -2.315 -5.324 -11.025 41 HG13 VAL 535 3HG1 VAL 535 -1.419 -6.571 -10.139 42 HG21 VAL 535 3HG2 VAL 535 -0.868 -2.856 -9.754 43 HG22 VAL 535 1HG2 VAL 535 0.434 -2.718 -10.945 44 HG23 VAL 535 2HG2 VAL 535 -1.218 -3.028 -11.471 45 H ALA 536 H ALA 536 2.285 -3.201 -8.653 46 HA ALA 536 HA ALA 536 4.674 -3.575 -10.343 47 HB1 ALA 536 3HB ALA 536 4.361 -1.278 -11.330 48 HB2 ALA 536 1HB ALA 536 3.045 -2.355 -11.809 49 HB3 ALA 536 2HB ALA 536 2.779 -1.154 -10.534 50 H ARG 537 H ARG 537 6.193 -3.430 -8.920 51 HA ARG 537 HA ARG 537 6.171 -1.345 -6.753 52 HB2 ARG 537 2HB ARG 537 7.534 -4.118 -6.727 53 HB3 ARG 537 HB3 ARG 537 7.672 -2.882 -5.499 54 HG2 ARG 537 2HG ARG 537 6.012 -4.106 -4.499 55 HG3 ARG 537 HG3 ARG 537 5.015 -3.006 -5.439 56 HD2 ARG 537 2HD ARG 537 4.143 -5.273 -5.600 57 HD3 ARG 537 HD3 ARG 537 4.691 -4.770 -7.186 58 HE ARG 537 HE ARG 537 6.808 -6.132 -5.812 59 HH11 ARG 537 1HH1 ARG 537 3.686 -6.964 -7.267 60 HH12 ARG 537 2HH1 ARG 537 4.243 -8.541 -7.742 61 HH21 ARG 537 1HH2 ARG 537 7.443 -8.185 -6.426 62 HH22 ARG 537 2HH2 ARG 537 6.314 -9.246 -7.209 63 H LYS 538 H LYS 538 8.336 -3.388 -8.700 64 HA LYS 538 HA LYS 538 10.700 -1.934 -8.258 65 HB2 LYS 538 2HB LYS 538 9.965 -3.919 -10.447 66 HB3 LYS 538 HB3 LYS 538 11.591 -3.292 -10.188 67 HG2 LYS 538 2HG LYS 538 11.495 -4.141 -7.777 68 HG3 LYS 538 HG3 LYS 538 9.959 -4.909 -8.142 69 HD2 LYS 538 2HD LYS 538 12.619 -5.503 -9.557 70 HD3 LYS 538 HD3 LYS 538 11.929 -6.451 -8.250 71 HE2 LYS 538 2HE LYS 538 9.899 -6.962 -9.679 72 HE3 LYS 538 HE3 LYS 538 10.630 -6.081 -11.028 73 HZ1 LYS 538 3HZ LYS 538 11.082 -8.449 -11.188 74 HZ2 LYS 538 1HZ LYS 538 11.819 -8.488 -9.731 75 HZ3 LYS 538 2HZ LYS 538 12.499 -7.662 -10.968 76 H LEU 539 H LEU 539 11.462 -0.126 -8.991 77 HA LEU 539 HA LEU 539 11.812 1.782 -10.093 78 HB2 LEU 539 2HB LEU 539 12.209 -0.020 -12.028 79 HB3 LEU 539 HB3 LEU 539 10.700 0.600 -12.668 80 HG LEU 539 HG LEU 539 11.796 2.958 -12.599 81 HD11 LEU 539 1HD1 LEU 539 14.326 1.264 -12.200 82 HD12 LEU 539 2HD1 LEU 539 13.706 2.475 -11.072 83 HD13 LEU 539 3HD1 LEU 539 14.300 2.979 -12.651 84 HD21 LEU 539 3HD2 LEU 539 12.980 2.571 -14.746 85 HD22 LEU 539 1HD2 LEU 539 11.465 1.672 -14.694 86 HD23 LEU 539 2HD2 LEU 539 12.992 0.821 -14.440 87 H ASP 540 H ASP 540 9.176 1.113 -8.883 88 HA ASP 540 HA ASP 540 7.368 3.036 -10.317 89 HB2 ASP 540 2HB ASP 540 6.971 0.178 -9.412 90 HB3 ASP 540 HB3 ASP 540 5.637 1.241 -9.116 91 H ARG 541 H ARG 541 7.464 1.341 -7.147 92 HA ARG 541 HA ARG 541 6.423 3.880 -5.880 93 HB2 ARG 541 2HB ARG 541 5.427 0.999 -5.747 94 HB3 ARG 541 HB3 ARG 541 4.974 2.201 -4.563 95 HG2 ARG 541 2HG ARG 541 4.339 2.279 -7.551 96 HG3 ARG 541 HG3 ARG 541 3.238 1.987 -6.228 97 HD2 ARG 541 2HD ARG 541 3.837 4.383 -5.377 98 HD3 ARG 541 HD3 ARG 541 4.626 4.611 -6.943 99 HE ARG 541 HE ARG 541 1.980 3.662 -7.388 100 HH11 ARG 541 1HH1 ARG 541 3.677 6.624 -6.369 101 HH12 ARG 541 2HH1 ARG 541 2.332 7.635 -6.815 102 HH21 ARG 541 1HH2 ARG 541 0.314 5.066 -7.990 103 HH22 ARG 541 2HH2 ARG 541 0.483 6.770 -7.732 104 H TYR 542 H TYR 542 7.710 0.638 -4.973 105 HA TYR 542 HA TYR 542 8.688 1.467 -2.444 106 HB2 TYR 542 2HB TYR 542 9.414 -0.656 -2.299 107 HB3 TYR 542 HB3 TYR 542 8.457 -0.899 -3.728 108 HD1 TYR 542 HD2 TYR 542 10.076 0.068 -5.954 109 HD2 TYR 542 HD1 TYR 542 11.309 -2.039 -2.397 110 HE1 TYR 542 HE2 TYR 542 12.062 -0.716 -7.137 111 HE2 TYR 542 HE1 TYR 542 13.317 -2.880 -3.610 112 HH TYR 542 HH TYR 542 14.500 -2.887 -5.579 113 H SER 543 H SER 543 9.849 2.133 -5.527 114 HA SER 543 HA SER 543 12.527 3.007 -5.188 115 HB2 SER 543 2HB SER 543 10.168 3.754 -7.018 116 HB3 SER 543 HB3 SER 543 11.737 4.473 -7.200 117 HG SER 543 HG SER 543 12.592 2.375 -7.590 118 H GLU 544 H GLU 544 9.412 4.903 -5.098 119 HA GLU 544 HA GLU 544 10.914 7.359 -4.542 120 HB2 GLU 544 2HB GLU 544 8.722 8.425 -4.346 121 HB3 GLU 544 HB3 GLU 544 9.009 7.644 -5.912 122 HG2 GLU 544 2HG GLU 544 7.573 5.770 -5.321 123 HG3 GLU 544 HG3 GLU 544 7.334 6.373 -3.689 124 H TYR 545 H TYR 545 8.811 5.145 -2.730 125 HA TYR 545 HA TYR 545 8.947 6.712 -0.292 126 HB2 TYR 545 2HB TYR 545 8.334 3.744 -0.627 127 HB3 TYR 545 HB3 TYR 545 7.951 4.714 0.787 128 HD1 TYR 545 HD1 TYR 545 6.534 7.044 0.003 129 HD2 TYR 545 HD2 TYR 545 6.569 3.216 -1.965 130 HE1 TYR 545 HE1 TYR 545 4.399 7.608 -1.129 131 HE2 TYR 545 HE2 TYR 545 4.497 3.794 -3.160 132 HH TYR 545 HH TYR 545 2.787 6.921 -2.648 133 H GLY 546 H GLY 546 10.609 3.729 -1.393 134 HA2 GLY 546 2HA GLY 546 12.220 3.290 0.799 135 HA3 GLY 546 HA3 GLY 546 12.687 2.850 -0.842 136 H ALA 547 H ALA 547 12.910 5.486 -1.883 137 HA ALA 547 HA ALA 547 15.570 6.070 -0.930 138 HB1 ALA 547 3HB ALA 547 14.997 6.008 -3.370 139 HB2 ALA 547 1HB ALA 547 13.888 7.370 -3.158 140 HB3 ALA 547 2HB ALA 547 15.627 7.605 -2.935 141 H ALA 548 H ALA 548 12.432 7.383 -0.303 142 HA ALA 548 HA ALA 548 13.491 9.905 0.855 143 HB1 ALA 548 3HB ALA 548 10.634 8.815 0.538 144 HB2 ALA 548 1HB ALA 548 11.065 10.446 1.088 145 HB3 ALA 548 2HB ALA 548 11.430 9.957 -0.561 146 H VAL 549 H VAL 549 12.590 6.743 1.828 147 HA VAL 549 HA VAL 549 12.298 7.619 4.668 148 HB VAL 549 HB VAL 549 11.274 5.107 3.234 149 HG11 VAL 549 1HG1 VAL 549 10.894 5.906 6.164 150 HG12 VAL 549 2HG1 VAL 549 10.013 4.601 5.340 151 HG13 VAL 549 3HG1 VAL 549 11.749 4.472 5.585 152 HG21 VAL 549 3HG2 VAL 549 9.015 6.087 3.654 153 HG22 VAL 549 1HG2 VAL 549 9.734 7.485 4.460 154 HG23 VAL 549 2HG2 VAL 549 9.978 7.244 2.731 155 H LEU 550 H LEU 550 14.051 5.342 2.581 156 HA LEU 550 HA LEU 550 15.422 4.184 4.936 157 HB2 LEU 550 2HB LEU 550 15.758 3.250 2.063 158 HB3 LEU 550 HB3 LEU 550 16.019 2.333 3.528 159 HG LEU 550 HG LEU 550 13.287 3.285 2.553 160 HD11 LEU 550 1HD1 LEU 550 14.312 1.733 0.914 161 HD12 LEU 550 2HD1 LEU 550 12.932 0.981 1.727 162 HD13 LEU 550 3HD1 LEU 550 14.586 0.533 2.190 163 HD21 LEU 550 3HD2 LEU 550 13.353 2.828 4.973 164 HD22 LEU 550 1HD2 LEU 550 13.979 1.196 4.655 165 HD23 LEU 550 2HD2 LEU 550 12.345 1.654 4.108 166 H PHE 551 H PHE 551 16.065 5.632 1.765 167 HA PHE 551 HA PHE 551 18.944 5.482 2.084 168 HB2 PHE 551 2HB PHE 551 17.678 5.366 -0.106 169 HB3 PHE 551 HB3 PHE 551 17.440 7.100 0.004 170 HD1 PHE 551 HD1 PHE 551 20.014 4.410 -0.241 171 HD2 PHE 551 HD2 PHE 551 19.203 8.630 -0.652 172 HE1 PHE 551 HE1 PHE 551 22.232 4.729 -1.334 173 HE2 PHE 551 HE2 PHE 551 21.411 8.937 -1.742 174 HZ PHE 551 HZ PHE 551 22.928 7.003 -2.089
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