NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
655351 | 6y1q | 34491 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 HA PRO 2 HA PRO 2 8.941 -0.308 1.592 2 HB2 PRO 2 HB2 PRO 2 9.243 1.985 0.263 3 HB3 PRO 2 HB1 PRO 2 10.642 1.006 0.719 4 HG2 PRO 2 HG2 PRO 2 9.420 1.418 -1.941 5 HG3 PRO 2 HG1 PRO 2 11.082 0.976 -1.524 6 HD2 PRO 2 HD2 PRO 2 8.924 -0.755 -2.333 7 HD3 PRO 2 HD1 PRO 2 10.601 -1.196 -1.952 8 H CYS 3 HN CYS 3 7.193 -1.208 -1.066 9 HA CYS 3 HA CYS 3 5.024 0.705 -0.522 10 HB2 CYS 3 HB2 CYS 3 5.574 -0.948 -2.993 11 HB3 CYS 3 HB1 CYS 3 4.158 0.074 -2.768 12 H LYS 4 HN LYS 4 3.365 -0.092 0.614 13 HA LYS 4 HA LYS 4 2.776 -2.968 0.383 14 HB2 LYS 4 HB2 LYS 4 3.654 -2.609 2.583 15 HB3 LYS 4 HB1 LYS 4 2.671 -1.169 2.806 16 HG2 LYS 4 HG2 LYS 4 1.828 -3.059 4.098 17 HG3 LYS 4 HG1 LYS 4 0.659 -2.501 2.905 18 HD2 LYS 4 HD2 LYS 4 0.650 -4.893 2.901 19 HD3 LYS 4 HD1 LYS 4 1.409 -4.350 1.405 20 HE2 LYS 4 HE2 LYS 4 3.611 -4.775 2.356 21 HE3 LYS 4 HE1 LYS 4 2.869 -5.273 3.877 22 HZ1 LYS 4 HZ1 LYS 4 3.491 -7.160 2.475 23 HZ2 LYS 4 HZ2 LYS 4 2.442 -6.611 1.265 24 HZ3 LYS 4 HZ3 LYS 4 1.819 -7.109 2.759 25 H ASN 5 HN ASN 5 0.857 -3.353 -0.507 26 HA ASN 5 HA ASN 5 -1.288 -1.375 -0.097 27 HB2 ASN 5 HB2 ASN 5 -1.129 -3.631 -2.109 28 HB3 ASN 5 HB1 ASN 5 -2.432 -2.462 -1.986 29 HD21 ASN 5 HD21 ASN 5 -2.131 -0.396 -2.766 30 HD22 ASN 5 HD22 ASN 5 -0.803 0.024 -3.789 31 HA O6H 6 HA MSA 6 -2.570 -4.688 2.616 32 HB1 O6H 6 HB1 MSA 6 -4.194 -3.842 4.283 33 HB2 O6H 6 HB2 MSA 6 -4.185 -2.282 3.467 34 HF11 O6H 6 HF11 MSA 6 -3.255 -5.175 5.527 35 HF12 O6H 6 HF12 MSA 6 -1.747 -5.615 6.220 36 HF13 O6H 6 HF13 MSA 6 -1.944 -5.625 4.514 37 HF23 O6H 6 HF23 MSA 6 -3.681 -0.709 3.377 38 HF22 O6H 6 HF22 MSA 6 -2.174 -0.237 2.701 39 HF21 O6H 6 HF21 MSA 6 -2.772 0.554 4.102 40 HE1 O6H 6 HE1 MSA 6 -0.147 -3.946 6.737 41 HE2 O6H 6 HE2 MSA 6 -0.566 0.023 5.229 42 HH2 O6H 6 HH2 MSA 6 1.219 -0.454 6.699 43 HH3 O6H 6 HH3 MSA 6 1.814 -2.065 6.722 44 HH1 O6H 6 HH1 MSA 6 0.741 -1.528 7.950 45 HN O6H 6 HN MSA 6 -2.418 -1.997 1.741 46 H PHE 7 HN PHE 7 -4.711 -2.645 0.736 47 HA PHE 7 HA PHE 7 -6.746 -4.763 0.829 48 HB2 PHE 7 HB2 PHE 7 -7.268 -1.881 0.117 49 HB3 PHE 7 HB1 PHE 7 -8.427 -3.108 0.623 50 HD1 PHE 7 HD1 PHE 7 -8.000 -4.105 3.028 51 HD2 PHE 7 HD2 PHE 7 -6.543 -0.344 1.661 52 HE1 PHE 7 HE1 PHE 7 -7.748 -3.354 5.358 53 HE2 PHE 7 HE2 PHE 7 -6.292 0.410 3.987 54 HZ PHE 7 HZ PHE 7 -6.887 -1.096 5.836 55 H DTR 8 HN DTR 8 -4.642 -3.037 -1.249 56 HA DTR 8 HA DTR 8 -6.187 -3.911 -3.589 57 HB2 DTR 8 HB2 DTR 8 -3.201 -4.152 -3.395 58 HB3 DTR 8 HB1 DTR 8 -4.341 -5.476 -3.156 59 HD1 DTR 8 HD1 DTR 8 -5.614 -6.416 -5.307 60 HE1 DTR 8 HE1 DTR 8 -5.162 -6.188 -7.832 61 HZ2 DTR 8 HZ2 DTR 8 -3.602 -4.566 -9.532 62 HH2 DTR 8 HH2 DTR 8 -1.998 -2.708 -9.435 63 HZ3 DTR 8 HZ3 DTR 8 -1.348 -1.713 -7.302 64 HE3 DTR 8 HE3 DTR 8 -2.271 -2.541 -5.178 65 H LYS 9 HN LYS 9 -6.506 -2.250 -5.080 66 HA LYS 9 HA LYS 9 -4.368 -0.305 -5.420 67 HB2 LYS 9 HB2 LYS 9 -5.483 0.346 -7.474 68 HB3 LYS 9 HB1 LYS 9 -5.301 -1.400 -7.423 69 HG2 LYS 9 HG2 LYS 9 -7.849 -0.082 -6.571 70 HG3 LYS 9 HG1 LYS 9 -7.512 -0.414 -8.267 71 HD2 LYS 9 HD2 LYS 9 -7.458 -2.498 -6.085 72 HD3 LYS 9 HD1 LYS 9 -8.857 -2.178 -7.110 73 HE2 LYS 9 HE2 LYS 9 -6.136 -3.000 -8.114 74 HE3 LYS 9 HE1 LYS 9 -7.492 -4.099 -7.870 75 HZ1 LYS 9 HZ1 LYS 9 -8.766 -2.768 -9.480 76 HZ2 LYS 9 HZ2 LYS 9 -7.380 -3.461 -10.164 77 HZ3 LYS 9 HZ3 LYS 9 -7.392 -1.813 -9.770 78 H THR 10 HN THR 10 -6.985 -0.556 -3.517 79 HA THR 10 HA THR 10 -8.022 2.110 -3.724 80 HB THR 10 HB THR 10 -8.342 0.275 -1.351 81 HG1 THR 10 HG1 THR 10 -9.928 0.228 -3.731 82 HG21 THR 10 HG21 THR 10 -10.180 2.303 -2.638 83 HG22 THR 10 HG22 THR 10 -9.264 2.540 -1.149 84 HG23 THR 10 HG23 THR 10 -10.549 1.334 -1.210 85 H PHE 11 HN PHE 11 -5.485 0.529 -1.897 86 HA PHE 11 HA PHE 11 -4.903 3.085 -0.572 87 HB2 PHE 11 HB2 PHE 11 -5.880 1.314 0.953 88 HB3 PHE 11 HB1 PHE 11 -4.413 0.384 0.676 89 HD1 PHE 11 HD1 PHE 11 -2.209 2.039 0.940 90 HD2 PHE 11 HD2 PHE 11 -5.936 2.381 2.966 91 HE1 PHE 11 HE1 PHE 11 -1.096 3.235 2.775 92 HE2 PHE 11 HE2 PHE 11 -4.826 3.578 4.804 93 HZ PHE 11 HZ PHE 11 -2.404 4.003 4.708 94 H THR 12 HN THR 12 -2.884 3.700 -1.807 95 HA THR 12 HA THR 12 -0.852 1.591 -1.908 96 HB THR 12 HB THR 12 -1.102 4.162 -3.483 97 HG1 THR 12 HG1 THR 12 -2.430 2.709 -4.417 98 HG21 THR 12 HG21 THR 12 0.859 3.329 -4.758 99 HG22 THR 12 HG22 THR 12 1.051 2.042 -3.567 100 HG23 THR 12 HG23 THR 12 1.244 3.726 -3.086 101 H SER 13 HN SER 13 0.787 1.740 -0.491 102 HA SER 13 HA SER 13 1.485 4.405 0.530 103 HB2 SER 13 HB2 SER 13 0.296 3.128 2.265 104 HB3 SER 13 HB1 SER 13 1.468 1.822 2.109 105 HG SER 13 HG SER 13 2.040 4.491 2.925 106 H CYS 14 HN CYS 14 3.395 4.861 -0.448 107 HA CYS 14 HA CYS 14 5.541 2.857 -0.205 108 HB2 CYS 14 HB2 CYS 14 5.241 5.066 -2.257 109 HB3 CYS 14 HB1 CYS 14 6.639 4.007 -2.110 110 H LYS 15 HN LYS 15 6.899 3.401 1.384 111 HA LYS 15 HA LYS 15 7.695 6.192 1.639 112 HB2 LYS 15 HB2 LYS 15 5.891 5.954 3.271 113 HB3 LYS 15 HB1 LYS 15 6.685 4.548 3.971 114 HG2 LYS 15 HG2 LYS 15 7.021 6.593 5.294 115 HG3 LYS 15 HG1 LYS 15 8.537 5.904 4.707 116 HD2 LYS 15 HD2 LYS 15 8.021 7.568 2.682 117 HD3 LYS 15 HD1 LYS 15 7.186 8.434 3.973 118 HE2 LYS 15 HE2 LYS 15 9.534 9.158 3.686 119 HE3 LYS 15 HE1 LYS 15 9.201 8.511 5.293 120 HZ1 LYS 15 HZ1 LYS 15 10.373 6.582 4.852 121 HZ2 LYS 15 HZ2 LYS 15 11.321 7.756 4.077 122 HZ3 LYS 15 HZ3 LYS 15 10.284 6.766 3.169 123 H21 OCA 101 HA1 OCT 1 9.234 -1.725 2.084 124 H22 OCA 101 HA2 OCT 1 9.533 -3.458 1.984 125 H31 OCA 101 HB1 OCT 1 7.175 -3.666 1.063 126 H32 OCA 101 HB2 OCT 1 6.940 -1.993 1.579 127 H41 OCA 101 HC1 OCT 1 7.031 -4.449 3.155 128 H42 OCA 101 HC2 OCT 1 8.057 -3.165 3.797 129 H51 OCA 101 HD1 OCT 1 5.143 -2.842 3.098 130 H52 OCA 101 HD2 OCT 1 5.757 -3.151 4.723 131 H61 OCA 101 HE1 OCT 1 7.265 -1.040 4.111 132 H62 OCA 101 HE2 OCT 1 5.877 -0.686 3.082 133 H71 OCA 101 HF1 OCT 1 5.585 0.391 5.230 134 H72 OCA 101 HF2 OCT 1 4.402 -0.912 5.064 135 H81 OCA 101 HG1 OCT 1 5.111 -1.716 7.005 136 H82 OCA 101 HG2 OCT 1 6.413 -0.526 7.068 137 H83 OCA 101 HG3 OCT 1 6.664 -2.066 6.245 Start of MODEL 2 1 HA PRO 2 HA PRO 2 9.081 -0.293 0.572 2 HB2 PRO 2 HB2 PRO 2 9.024 2.162 -0.464 3 HB3 PRO 2 HB1 PRO 2 10.506 1.197 -0.499 4 HG2 PRO 2 HG2 PRO 2 8.565 1.772 -2.687 5 HG3 PRO 2 HG1 PRO 2 10.330 1.618 -2.758 6 HD2 PRO 2 HD2 PRO 2 8.465 -0.367 -3.423 7 HD3 PRO 2 HD1 PRO 2 10.198 -0.612 -3.146 8 H CYS 3 HN CYS 3 6.778 -0.933 -1.699 9 HA CYS 3 HA CYS 3 4.822 0.909 -0.516 10 HB2 CYS 3 HB2 CYS 3 4.674 -0.551 -3.161 11 HB3 CYS 3 HB1 CYS 3 3.519 0.634 -2.561 12 H LYS 4 HN LYS 4 3.404 0.021 0.857 13 HA LYS 4 HA LYS 4 2.885 -2.873 0.655 14 HB2 LYS 4 HB2 LYS 4 3.950 -2.017 2.788 15 HB3 LYS 4 HB1 LYS 4 2.477 -1.113 3.083 16 HG2 LYS 4 HG2 LYS 4 2.424 -3.154 4.348 17 HG3 LYS 4 HG1 LYS 4 1.212 -3.233 3.070 18 HD2 LYS 4 HD2 LYS 4 2.721 -4.575 1.705 19 HD3 LYS 4 HD1 LYS 4 3.959 -4.475 2.958 20 HE2 LYS 4 HE2 LYS 4 2.850 -6.601 3.117 21 HE3 LYS 4 HE1 LYS 4 2.410 -5.619 4.515 22 HZ1 LYS 4 HZ1 LYS 4 0.748 -6.193 2.119 23 HZ2 LYS 4 HZ2 LYS 4 0.342 -5.033 3.279 24 HZ3 LYS 4 HZ3 LYS 4 0.454 -6.661 3.723 25 H ASN 5 HN ASN 5 0.943 -3.331 -0.181 26 HA ASN 5 HA ASN 5 -1.201 -1.346 0.215 27 HB2 ASN 5 HB2 ASN 5 -1.092 -3.547 -1.851 28 HB3 ASN 5 HB1 ASN 5 -2.261 -2.233 -1.766 29 HD21 ASN 5 HD21 ASN 5 -1.631 -0.147 -2.407 30 HD22 ASN 5 HD22 ASN 5 -0.197 0.116 -3.343 31 HA O6H 6 HA MSA 6 -2.639 -4.659 2.826 32 HB1 O6H 6 HB1 MSA 6 -4.224 -3.825 4.499 33 HB2 O6H 6 HB2 MSA 6 -4.318 -2.284 3.650 34 HF11 O6H 6 HF11 MSA 6 -4.078 -0.193 4.354 35 HF12 O6H 6 HF12 MSA 6 -3.226 -0.576 2.915 36 HF13 O6H 6 HF13 MSA 6 -2.688 0.714 3.915 37 HF23 O6H 6 HF23 MSA 6 -1.079 -5.541 5.529 38 HF22 O6H 6 HF22 MSA 6 -2.431 -5.291 4.501 39 HF21 O6H 6 HF21 MSA 6 -2.630 -5.253 6.207 40 HE1 O6H 6 HE1 MSA 6 -0.954 0.305 5.441 41 HE2 O6H 6 HE2 MSA 6 0.010 -3.660 6.696 42 HH2 O6H 6 HH2 MSA 6 0.596 -1.004 7.980 43 HH3 O6H 6 HH3 MSA 6 1.103 -0.098 6.612 44 HH1 O6H 6 HH1 MSA 6 1.685 -1.697 6.847 45 HN O6H 6 HN MSA 6 -2.434 -1.971 1.973 46 H PHE 7 HN PHE 7 -4.673 -2.599 0.853 47 HA PHE 7 HA PHE 7 -6.769 -4.664 0.913 48 HB2 PHE 7 HB2 PHE 7 -7.220 -1.825 0.027 49 HB3 PHE 7 HB1 PHE 7 -8.400 -2.996 0.608 50 HD1 PHE 7 HD1 PHE 7 -7.676 -3.886 3.121 51 HD2 PHE 7 HD2 PHE 7 -6.865 -0.070 1.418 52 HE1 PHE 7 HE1 PHE 7 -7.476 -2.923 5.377 53 HE2 PHE 7 HE2 PHE 7 -6.665 0.897 3.667 54 HZ PHE 7 HZ PHE 7 -6.970 -0.530 5.650 55 H DTR 8 HN DTR 8 -4.554 -2.993 -1.109 56 HA DTR 8 HA DTR 8 -5.829 -4.169 -3.486 57 HB2 DTR 8 HB2 DTR 8 -2.904 -4.261 -2.793 58 HB3 DTR 8 HB1 DTR 8 -4.035 -5.611 -2.835 59 HD1 DTR 8 HD1 DTR 8 -4.985 -6.303 -5.321 60 HE1 DTR 8 HE1 DTR 8 -3.865 -6.114 -7.630 61 HZ2 DTR 8 HZ2 DTR 8 -1.717 -4.703 -8.801 62 HH2 DTR 8 HH2 DTR 8 0.061 -3.113 -8.204 63 HZ3 DTR 8 HZ3 DTR 8 0.260 -2.248 -5.928 64 HE3 DTR 8 HE3 DTR 8 -1.295 -2.958 -4.157 65 H LYS 9 HN LYS 9 -6.258 -2.560 -5.004 66 HA LYS 9 HA LYS 9 -4.138 -0.642 -5.588 67 HB2 LYS 9 HB2 LYS 9 -6.772 -1.029 -7.034 68 HB3 LYS 9 HB1 LYS 9 -5.327 -0.231 -7.636 69 HG2 LYS 9 HG2 LYS 9 -5.038 -3.055 -6.868 70 HG3 LYS 9 HG1 LYS 9 -6.001 -2.708 -8.304 71 HD2 LYS 9 HD2 LYS 9 -3.268 -1.530 -7.892 72 HD3 LYS 9 HD1 LYS 9 -3.499 -3.117 -8.619 73 HE2 LYS 9 HE2 LYS 9 -3.361 -1.698 -10.451 74 HE3 LYS 9 HE1 LYS 9 -5.092 -1.931 -10.238 75 HZ1 LYS 9 HZ1 LYS 9 -4.618 0.379 -10.642 76 HZ2 LYS 9 HZ2 LYS 9 -3.507 0.428 -9.367 77 HZ3 LYS 9 HZ3 LYS 9 -5.156 0.213 -9.042 78 H THR 10 HN THR 10 -6.688 -0.775 -3.549 79 HA THR 10 HA THR 10 -7.893 1.785 -4.013 80 HB THR 10 HB THR 10 -8.106 0.168 -1.480 81 HG1 THR 10 HG1 THR 10 -9.314 -1.277 -2.503 82 HG21 THR 10 HG21 THR 10 -9.162 2.378 -1.474 83 HG22 THR 10 HG22 THR 10 -10.378 1.101 -1.438 84 HG23 THR 10 HG23 THR 10 -10.050 1.964 -2.941 85 H PHE 11 HN PHE 11 -5.365 0.526 -1.926 86 HA PHE 11 HA PHE 11 -5.078 3.180 -0.704 87 HB2 PHE 11 HB2 PHE 11 -5.766 1.285 0.812 88 HB3 PHE 11 HB1 PHE 11 -4.194 0.559 0.501 89 HD1 PHE 11 HD1 PHE 11 -6.031 3.002 2.389 90 HD2 PHE 11 HD2 PHE 11 -2.123 1.792 1.212 91 HE1 PHE 11 HE1 PHE 11 -5.074 4.334 4.217 92 HE2 PHE 11 HE2 PHE 11 -1.160 3.122 3.045 93 HZ PHE 11 HZ PHE 11 -2.636 4.393 4.548 94 H THR 12 HN THR 12 -3.085 4.175 -1.705 95 HA THR 12 HA THR 12 -0.927 2.274 -2.274 96 HB THR 12 HB THR 12 -0.021 4.142 -3.704 97 HG1 THR 12 HG1 THR 12 -1.292 5.819 -2.676 98 HG21 THR 12 HG21 THR 12 -1.593 3.777 -5.553 99 HG22 THR 12 HG22 THR 12 -2.772 3.118 -4.420 100 HG23 THR 12 HG23 THR 12 -1.249 2.273 -4.698 101 H SER 13 HN SER 13 0.501 2.207 -0.658 102 HA SER 13 HA SER 13 1.390 4.762 0.501 103 HB2 SER 13 HB2 SER 13 -0.034 3.434 2.080 104 HB3 SER 13 HB1 SER 13 1.164 2.145 2.002 105 HG SER 13 HG SER 13 1.226 3.928 3.744 106 H CYS 14 HN CYS 14 3.544 5.097 0.224 107 HA CYS 14 HA CYS 14 5.272 2.741 -0.086 108 HB2 CYS 14 HB2 CYS 14 5.382 5.255 -1.768 109 HB3 CYS 14 HB1 CYS 14 6.541 3.934 -1.840 110 H LYS 15 HN LYS 15 6.570 2.751 1.604 111 HA LYS 15 HA LYS 15 8.325 4.914 2.143 112 HB2 LYS 15 HB2 LYS 15 7.603 5.452 4.415 113 HB3 LYS 15 HB1 LYS 15 6.331 5.820 3.261 114 HG2 LYS 15 HG2 LYS 15 5.065 4.797 4.825 115 HG3 LYS 15 HG1 LYS 15 5.570 3.356 3.938 116 HD2 LYS 15 HD2 LYS 15 7.593 3.398 5.587 117 HD3 LYS 15 HD1 LYS 15 6.525 4.393 6.577 118 HE2 LYS 15 HE2 LYS 15 6.386 2.023 7.179 119 HE3 LYS 15 HE1 LYS 15 4.850 2.641 6.572 120 HZ1 LYS 15 HZ1 LYS 15 6.720 1.362 4.700 121 HZ2 LYS 15 HZ2 LYS 15 5.022 1.447 4.642 122 HZ3 LYS 15 HZ3 LYS 15 5.784 0.388 5.728 123 H21 OCA 101 HA1 OCT 1 8.204 -3.557 0.232 124 H22 OCA 101 HA2 OCT 1 8.209 -1.850 0.665 125 H31 OCA 101 HB1 OCT 1 9.950 -2.439 1.959 126 H32 OCA 101 HB2 OCT 1 10.286 -3.897 1.031 127 H41 OCA 101 HC1 OCT 1 11.235 -2.317 -0.753 128 H42 OCA 101 HC2 OCT 1 11.215 -1.088 0.516 129 H51 OCA 101 HD1 OCT 1 13.187 -1.861 1.202 130 H52 OCA 101 HD2 OCT 1 12.379 -3.356 1.675 131 H61 OCA 101 HE1 OCT 1 13.073 -3.065 -1.186 132 H62 OCA 101 HE2 OCT 1 14.418 -3.278 -0.063 133 H71 OCA 101 HF1 OCT 1 13.587 -5.419 -0.996 134 H72 OCA 101 HF2 OCT 1 12.021 -5.105 -0.239 135 H81 OCA 101 HG1 OCT 1 13.100 -6.517 1.267 136 H82 OCA 101 HG2 OCT 1 13.359 -4.910 1.944 137 H83 OCA 101 HG3 OCT 1 14.654 -5.709 1.055 Start of MODEL 3 1 HA PRO 2 HA PRO 2 8.744 -0.622 1.109 2 HB2 PRO 2 HB2 PRO 2 9.075 1.785 -0.340 3 HB3 PRO 2 HB1 PRO 2 10.310 0.915 0.570 4 HG2 PRO 2 HG2 PRO 2 10.257 1.263 -2.204 5 HG3 PRO 2 HG1 PRO 2 11.255 0.098 -1.318 6 HD2 PRO 2 HD2 PRO 2 8.671 -0.324 -2.755 7 HD3 PRO 2 HD1 PRO 2 10.070 -1.409 -2.596 8 H CYS 3 HN CYS 3 6.709 -0.982 -1.467 9 HA CYS 3 HA CYS 3 4.793 0.993 -0.416 10 HB2 CYS 3 HB2 CYS 3 4.728 -0.421 -3.092 11 HB3 CYS 3 HB1 CYS 3 3.654 0.868 -2.559 12 H LYS 4 HN LYS 4 3.275 0.146 0.886 13 HA LYS 4 HA LYS 4 2.661 -2.715 0.569 14 HB2 LYS 4 HB2 LYS 4 3.681 -2.260 2.726 15 HB3 LYS 4 HB1 LYS 4 2.524 -0.972 3.037 16 HG2 LYS 4 HG2 LYS 4 2.112 -3.148 4.238 17 HG3 LYS 4 HG1 LYS 4 0.750 -2.485 3.338 18 HD2 LYS 4 HD2 LYS 4 0.879 -4.867 2.977 19 HD3 LYS 4 HD1 LYS 4 1.265 -4.025 1.479 20 HE2 LYS 4 HE2 LYS 4 3.708 -4.308 2.150 21 HE3 LYS 4 HE1 LYS 4 3.123 -5.447 3.363 22 HZ1 LYS 4 HZ1 LYS 4 2.821 -5.652 0.417 23 HZ2 LYS 4 HZ2 LYS 4 2.024 -6.671 1.510 24 HZ3 LYS 4 HZ3 LYS 4 3.718 -6.676 1.431 25 H ASN 5 HN ASN 5 0.767 -3.181 -0.232 26 HA ASN 5 HA ASN 5 -1.462 -1.292 0.166 27 HB2 ASN 5 HB2 ASN 5 -1.299 -3.466 -1.925 28 HB3 ASN 5 HB1 ASN 5 -2.408 -2.101 -1.872 29 HD21 ASN 5 HD21 ASN 5 -1.665 -0.058 -2.446 30 HD22 ASN 5 HD22 ASN 5 -0.204 0.160 -3.353 31 HA O6H 6 HA MSA 6 -2.688 -4.773 2.659 32 HB1 O6H 6 HB1 MSA 6 -4.399 -4.133 4.310 33 HB2 O6H 6 HB2 MSA 6 -4.516 -2.546 3.562 34 HF11 O6H 6 HF11 MSA 6 -4.436 -0.401 4.883 35 HF12 O6H 6 HF12 MSA 6 -3.903 -0.849 3.311 36 HF13 O6H 6 HF13 MSA 6 -3.131 0.436 4.150 37 HF23 O6H 6 HF23 MSA 6 -2.796 -5.500 4.385 38 HF22 O6H 6 HF22 MSA 6 -2.095 -5.792 5.924 39 HF21 O6H 6 HF21 MSA 6 -1.093 -5.671 4.536 40 HE1 O6H 6 HE1 MSA 6 -1.457 0.017 5.865 41 HE2 O6H 6 HE2 MSA 6 -0.107 -3.980 6.484 42 HH2 O6H 6 HH2 MSA 6 0.234 -1.511 8.177 43 HH3 O6H 6 HH3 MSA 6 0.651 -0.373 6.962 44 HH1 O6H 6 HH1 MSA 6 1.372 -1.931 6.963 45 HN O6H 6 HN MSA 6 -2.680 -2.046 1.897 46 H PHE 7 HN PHE 7 -4.904 -2.797 0.781 47 HA PHE 7 HA PHE 7 -6.749 -5.087 0.629 48 HB2 PHE 7 HB2 PHE 7 -7.564 -2.336 -0.217 49 HB3 PHE 7 HB1 PHE 7 -8.546 -3.630 0.459 50 HD1 PHE 7 HD1 PHE 7 -7.917 -4.273 2.961 51 HD2 PHE 7 HD2 PHE 7 -7.078 -0.538 1.099 52 HE1 PHE 7 HE1 PHE 7 -7.744 -3.211 5.175 53 HE2 PHE 7 HE2 PHE 7 -6.908 0.532 3.308 54 HZ PHE 7 HZ PHE 7 -7.231 -0.804 5.350 55 H DTR 8 HN DTR 8 -4.671 -3.048 -1.162 56 HA DTR 8 HA DTR 8 -5.663 -4.200 -3.689 57 HB2 DTR 8 HB2 DTR 8 -2.774 -3.877 -2.915 58 HB3 DTR 8 HB1 DTR 8 -3.678 -5.383 -2.864 59 HD1 DTR 8 HD1 DTR 8 -3.937 -6.712 -5.092 60 HE1 DTR 8 HE1 DTR 8 -3.022 -6.405 -7.476 61 HZ2 DTR 8 HZ2 DTR 8 -1.724 -4.394 -8.975 62 HH2 DTR 8 HH2 DTR 8 -0.856 -2.110 -8.728 63 HZ3 DTR 8 HZ3 DTR 8 -1.058 -0.909 -6.612 64 HE3 DTR 8 HE3 DTR 8 -2.129 -1.946 -4.658 65 H LYS 9 HN LYS 9 -6.331 -2.479 -4.992 66 HA LYS 9 HA LYS 9 -4.298 -0.463 -5.520 67 HB2 LYS 9 HB2 LYS 9 -6.902 -0.734 -7.006 68 HB3 LYS 9 HB1 LYS 9 -5.387 -0.047 -7.569 69 HG2 LYS 9 HG2 LYS 9 -5.412 -2.026 -8.699 70 HG3 LYS 9 HG1 LYS 9 -4.497 -2.478 -7.259 71 HD2 LYS 9 HD2 LYS 9 -6.495 -3.434 -6.256 72 HD3 LYS 9 HD1 LYS 9 -7.462 -2.914 -7.637 73 HE2 LYS 9 HE2 LYS 9 -6.169 -4.359 -9.108 74 HE3 LYS 9 HE1 LYS 9 -5.163 -4.855 -7.752 75 HZ1 LYS 9 HZ1 LYS 9 -6.867 -6.493 -8.255 76 HZ2 LYS 9 HZ2 LYS 9 -8.083 -5.341 -7.990 77 HZ3 LYS 9 HZ3 LYS 9 -7.096 -5.844 -6.706 78 H THR 10 HN THR 10 -6.881 -0.710 -3.513 79 HA THR 10 HA THR 10 -8.017 1.903 -3.849 80 HB THR 10 HB THR 10 -8.275 0.225 -1.366 81 HG1 THR 10 HG1 THR 10 -10.089 -0.198 -3.444 82 HG21 THR 10 HG21 THR 10 -10.200 2.007 -2.864 83 HG22 THR 10 HG22 THR 10 -9.340 2.429 -1.383 84 HG23 THR 10 HG23 THR 10 -10.548 1.143 -1.363 85 H PHE 11 HN PHE 11 -5.451 0.498 -1.914 86 HA PHE 11 HA PHE 11 -4.988 3.121 -0.681 87 HB2 PHE 11 HB2 PHE 11 -5.968 1.542 0.943 88 HB3 PHE 11 HB1 PHE 11 -4.634 0.433 0.656 89 HD1 PHE 11 HD1 PHE 11 -5.706 3.474 2.321 90 HD2 PHE 11 HD2 PHE 11 -2.367 0.984 1.434 91 HE1 PHE 11 HE1 PHE 11 -4.414 4.572 4.105 92 HE2 PHE 11 HE2 PHE 11 -1.072 2.080 3.215 93 HZ PHE 11 HZ PHE 11 -2.099 3.872 4.556 94 H THR 12 HN THR 12 -2.830 3.801 -1.602 95 HA THR 12 HA THR 12 -0.808 1.693 -1.495 96 HB THR 12 HB THR 12 -1.398 2.029 -3.839 97 HG1 THR 12 HG1 THR 12 0.824 2.840 -4.492 98 HG21 THR 12 HG21 THR 12 -0.587 4.908 -3.418 99 HG22 THR 12 HG22 THR 12 -2.219 4.325 -3.751 100 HG23 THR 12 HG23 THR 12 -0.956 4.161 -4.973 101 H SER 13 HN SER 13 0.787 2.193 -0.184 102 HA SER 13 HA SER 13 1.565 5.006 0.100 103 HB2 SER 13 HB2 SER 13 1.349 2.974 2.332 104 HB3 SER 13 HB1 SER 13 2.013 4.599 2.501 105 HG SER 13 HG SER 13 -0.361 4.783 1.324 106 H CYS 14 HN CYS 14 3.713 5.361 -0.199 107 HA CYS 14 HA CYS 14 5.480 3.011 -0.184 108 HB2 CYS 14 HB2 CYS 14 5.603 5.444 -1.978 109 HB3 CYS 14 HB1 CYS 14 6.797 4.150 -1.946 110 H LYS 15 HN LYS 15 7.082 3.083 1.214 111 HA LYS 15 HA LYS 15 8.347 5.615 1.890 112 HB2 LYS 15 HB2 LYS 15 6.407 5.079 3.534 113 HB3 LYS 15 HB1 LYS 15 7.453 3.800 4.127 114 HG2 LYS 15 HG2 LYS 15 8.209 6.715 4.068 115 HG3 LYS 15 HG1 LYS 15 7.519 5.893 5.463 116 HD2 LYS 15 HD2 LYS 15 10.054 4.968 4.134 117 HD3 LYS 15 HD1 LYS 15 10.049 6.183 5.410 118 HE2 LYS 15 HE2 LYS 15 10.522 4.029 6.368 119 HE3 LYS 15 HE1 LYS 15 8.930 4.558 6.900 120 HZ1 LYS 15 HZ1 LYS 15 9.318 2.722 4.603 121 HZ2 LYS 15 HZ2 LYS 15 7.891 3.036 5.458 122 HZ3 LYS 15 HZ3 LYS 15 9.135 2.164 6.193 123 H21 OCA 101 HA1 OCT 1 7.382 -3.738 0.618 124 H22 OCA 101 HA2 OCT 1 7.486 -2.018 0.996 125 H31 OCA 101 HB1 OCT 1 9.933 -2.471 1.566 126 H32 OCA 101 HB2 OCT 1 8.711 -3.075 2.687 127 H41 OCA 101 HC1 OCT 1 8.862 -5.258 1.314 128 H42 OCA 101 HC2 OCT 1 10.386 -4.596 0.722 129 H51 OCA 101 HD1 OCT 1 11.340 -5.473 2.536 130 H52 OCA 101 HD2 OCT 1 10.506 -4.228 3.468 131 H61 OCA 101 HE1 OCT 1 8.923 -6.625 2.789 132 H62 OCA 101 HE2 OCT 1 10.244 -6.863 3.933 133 H71 OCA 101 HF1 OCT 1 8.116 -6.353 5.062 134 H72 OCA 101 HF2 OCT 1 8.053 -4.806 4.209 135 H81 OCA 101 HG1 OCT 1 9.792 -3.913 5.433 136 H82 OCA 101 HG2 OCT 1 10.449 -5.498 5.844 137 H83 OCA 101 HG3 OCT 1 8.983 -4.919 6.638 Start of MODEL 4 1 HA PRO 2 HA PRO 2 9.105 -0.309 1.035 2 HB2 PRO 2 HB2 PRO 2 9.265 1.925 -0.411 3 HB3 PRO 2 HB1 PRO 2 10.688 0.919 -0.116 4 HG2 PRO 2 HG2 PRO 2 8.973 1.110 -2.555 5 HG3 PRO 2 HG1 PRO 2 10.735 0.964 -2.432 6 HD2 PRO 2 HD2 PRO 2 8.997 -1.127 -2.952 7 HD3 PRO 2 HD1 PRO 2 10.643 -1.305 -2.318 8 H CYS 3 HN CYS 3 6.979 -0.933 -1.563 9 HA CYS 3 HA CYS 3 4.994 0.966 -0.489 10 HB2 CYS 3 HB2 CYS 3 4.719 -0.481 -3.116 11 HB3 CYS 3 HB1 CYS 3 3.947 1.012 -2.604 12 H LYS 4 HN LYS 4 3.369 0.109 0.672 13 HA LYS 4 HA LYS 4 2.872 -2.782 0.370 14 HB2 LYS 4 HB2 LYS 4 3.970 -1.948 2.548 15 HB3 LYS 4 HB1 LYS 4 2.393 -1.265 2.924 16 HG2 LYS 4 HG2 LYS 4 2.631 -3.425 3.978 17 HG3 LYS 4 HG1 LYS 4 1.392 -3.510 2.716 18 HD2 LYS 4 HD2 LYS 4 3.108 -4.427 1.171 19 HD3 LYS 4 HD1 LYS 4 4.267 -4.430 2.497 20 HE2 LYS 4 HE2 LYS 4 3.388 -6.640 2.249 21 HE3 LYS 4 HE1 LYS 4 2.746 -5.952 3.740 22 HZ1 LYS 4 HZ1 LYS 4 1.146 -7.181 2.215 23 HZ2 LYS 4 HZ2 LYS 4 1.227 -5.816 1.207 24 HZ3 LYS 4 HZ3 LYS 4 0.658 -5.667 2.800 25 H ASN 5 HN ASN 5 0.892 -3.338 -0.196 26 HA ASN 5 HA ASN 5 -1.269 -1.362 0.129 27 HB2 ASN 5 HB2 ASN 5 -1.129 -3.620 -1.863 28 HB3 ASN 5 HB1 ASN 5 -2.344 -2.357 -1.792 29 HD21 ASN 5 HD21 ASN 5 -1.896 -0.354 -2.649 30 HD22 ASN 5 HD22 ASN 5 -0.477 -0.039 -3.590 31 HA O6H 6 HA MSA 6 -2.622 -4.655 2.843 32 HB1 O6H 6 HB1 MSA 6 -4.322 -3.818 4.410 33 HB2 O6H 6 HB2 MSA 6 -4.410 -2.308 3.514 34 HF11 O6H 6 HF11 MSA 6 -2.129 -0.247 2.557 35 HF12 O6H 6 HF12 MSA 6 -3.696 -0.821 2.961 36 HF13 O6H 6 HF13 MSA 6 -3.078 0.593 3.717 37 HF23 O6H 6 HF23 MSA 6 -1.862 -5.434 5.678 38 HF22 O6H 6 HF22 MSA 6 -2.787 -4.869 7.011 39 HF21 O6H 6 HF21 MSA 6 -3.486 -4.925 5.443 40 HE1 O6H 6 HE1 MSA 6 -0.875 0.311 5.097 41 HE2 O6H 6 HE2 MSA 6 -0.669 -3.335 7.301 42 HH2 O6H 6 HH2 MSA 6 1.290 -1.485 7.205 43 HH3 O6H 6 HH3 MSA 6 0.761 0.091 6.775 44 HH1 O6H 6 HH1 MSA 6 0.099 -0.689 8.154 45 HN O6H 6 HN MSA 6 -2.473 -1.978 1.923 46 H PHE 7 HN PHE 7 -4.720 -2.649 0.864 47 HA PHE 7 HA PHE 7 -6.728 -4.795 0.830 48 HB2 PHE 7 HB2 PHE 7 -7.250 -1.918 0.101 49 HB3 PHE 7 HB1 PHE 7 -8.414 -3.158 0.564 50 HD1 PHE 7 HD1 PHE 7 -8.192 -4.099 2.971 51 HD2 PHE 7 HD2 PHE 7 -6.468 -0.429 1.682 52 HE1 PHE 7 HE1 PHE 7 -8.008 -3.368 5.315 53 HE2 PHE 7 HE2 PHE 7 -6.287 0.312 4.021 54 HZ PHE 7 HZ PHE 7 -7.041 -1.163 5.839 55 H DTR 8 HN DTR 8 -4.559 -2.988 -1.090 56 HA DTR 8 HA DTR 8 -5.803 -4.024 -3.539 57 HB2 DTR 8 HB2 DTR 8 -2.883 -4.184 -2.853 58 HB3 DTR 8 HB1 DTR 8 -4.026 -5.523 -2.899 59 HD1 DTR 8 HD1 DTR 8 -1.718 -3.540 -5.075 60 HE1 DTR 8 HE1 DTR 8 -1.894 -4.349 -7.515 61 HZ2 DTR 8 HZ2 DTR 8 -3.586 -6.007 -9.043 62 HH2 DTR 8 HH2 DTR 8 -5.576 -7.426 -8.798 63 HZ3 DTR 8 HZ3 DTR 8 -6.696 -7.664 -6.644 64 HE3 DTR 8 HE3 DTR 8 -5.868 -6.499 -4.643 65 H LYS 9 HN LYS 9 -6.018 -2.431 -5.120 66 HA LYS 9 HA LYS 9 -3.947 -0.390 -5.282 67 HB2 LYS 9 HB2 LYS 9 -4.932 0.175 -7.469 68 HB3 LYS 9 HB1 LYS 9 -4.485 -1.520 -7.362 69 HG2 LYS 9 HG2 LYS 9 -7.283 -0.707 -6.760 70 HG3 LYS 9 HG1 LYS 9 -6.747 -0.798 -8.435 71 HD2 LYS 9 HD2 LYS 9 -6.453 -3.051 -6.455 72 HD3 LYS 9 HD1 LYS 9 -7.838 -2.875 -7.535 73 HE2 LYS 9 HE2 LYS 9 -4.966 -3.082 -8.430 74 HE3 LYS 9 HE1 LYS 9 -6.102 -4.428 -8.389 75 HZ1 LYS 9 HZ1 LYS 9 -6.007 -3.553 -10.595 76 HZ2 LYS 9 HZ2 LYS 9 -6.303 -1.980 -10.058 77 HZ3 LYS 9 HZ3 LYS 9 -7.523 -3.151 -9.943 78 H THR 10 HN THR 10 -6.833 -0.720 -3.739 79 HA THR 10 HA THR 10 -7.890 1.909 -4.200 80 HB THR 10 HB THR 10 -9.367 1.363 -2.233 81 HG1 THR 10 HG1 THR 10 -9.186 -0.587 -1.259 82 HG21 THR 10 HG21 THR 10 -10.654 -0.353 -3.429 83 HG22 THR 10 HG22 THR 10 -9.265 -0.662 -4.470 84 HG23 THR 10 HG23 THR 10 -10.076 0.902 -4.525 85 H PHE 11 HN PHE 11 -5.493 0.572 -2.133 86 HA PHE 11 HA PHE 11 -5.279 3.155 -0.766 87 HB2 PHE 11 HB2 PHE 11 -6.107 1.276 0.709 88 HB3 PHE 11 HB1 PHE 11 -4.556 0.486 0.458 89 HD1 PHE 11 HD1 PHE 11 -2.468 2.110 0.951 90 HD2 PHE 11 HD2 PHE 11 -6.365 2.500 2.619 91 HE1 PHE 11 HE1 PHE 11 -1.528 3.356 2.847 92 HE2 PHE 11 HE2 PHE 11 -5.428 3.753 4.517 93 HZ PHE 11 HZ PHE 11 -3.004 4.177 4.627 94 H THR 12 HN THR 12 -3.060 4.076 -1.215 95 HA THR 12 HA THR 12 -1.028 2.054 -1.831 96 HB THR 12 HB THR 12 -1.372 4.707 -3.244 97 HG1 THR 12 HG1 THR 12 -2.507 2.319 -3.658 98 HG21 THR 12 HG21 THR 12 0.417 3.900 -4.721 99 HG22 THR 12 HG22 THR 12 0.600 2.463 -3.716 100 HG23 THR 12 HG23 THR 12 0.979 4.054 -3.057 101 H SER 13 HN SER 13 0.333 2.121 -0.171 102 HA SER 13 HA SER 13 1.275 4.750 0.746 103 HB2 SER 13 HB2 SER 13 -0.196 3.556 2.416 104 HB3 SER 13 HB1 SER 13 1.019 2.282 2.483 105 HG SER 13 HG SER 13 1.037 4.188 4.061 106 H CYS 14 HN CYS 14 3.369 4.980 0.119 107 HA CYS 14 HA CYS 14 5.063 2.586 0.202 108 HB2 CYS 14 HB2 CYS 14 4.350 3.115 -2.139 109 HB3 CYS 14 HB1 CYS 14 5.169 4.668 -1.985 110 H LYS 15 HN LYS 15 6.791 2.858 1.398 111 HA LYS 15 HA LYS 15 8.310 5.271 1.309 112 HB2 LYS 15 HB2 LYS 15 8.243 5.902 3.608 113 HB3 LYS 15 HB1 LYS 15 6.590 5.828 3.037 114 HG2 LYS 15 HG2 LYS 15 7.862 3.588 4.585 115 HG3 LYS 15 HG1 LYS 15 7.065 4.950 5.364 116 HD2 LYS 15 HD2 LYS 15 5.247 3.631 5.268 117 HD3 LYS 15 HD1 LYS 15 5.156 4.184 3.597 118 HE2 LYS 15 HE2 LYS 15 4.978 1.677 3.996 119 HE3 LYS 15 HE1 LYS 15 6.140 2.208 2.778 120 HZ1 LYS 15 HZ1 LYS 15 6.922 0.468 4.425 121 HZ2 LYS 15 HZ2 LYS 15 6.935 1.702 5.581 122 HZ3 LYS 15 HZ3 LYS 15 7.926 1.820 4.207 123 H21 OCA 101 HA1 OCT 1 7.706 -1.808 1.085 124 H22 OCA 101 HA2 OCT 1 7.786 -3.567 1.020 125 H31 OCA 101 HB1 OCT 1 9.699 -3.665 2.255 126 H32 OCA 101 HB2 OCT 1 10.289 -2.112 1.656 127 H41 OCA 101 HC1 OCT 1 8.354 -1.086 3.000 128 H42 OCA 101 HC2 OCT 1 8.270 -2.649 3.813 129 H51 OCA 101 HD1 OCT 1 9.843 -1.902 5.199 130 H52 OCA 101 HD2 OCT 1 10.970 -1.988 3.843 131 H61 OCA 101 HE1 OCT 1 11.048 0.243 3.614 132 H62 OCA 101 HE2 OCT 1 9.310 0.423 3.857 133 H71 OCA 101 HF1 OCT 1 10.530 1.552 5.631 134 H72 OCA 101 HF2 OCT 1 9.650 0.167 6.288 135 H81 OCA 101 HG1 OCT 1 11.538 -0.931 6.842 136 H82 OCA 101 HG2 OCT 1 12.237 0.689 6.817 137 H83 OCA 101 HG3 OCT 1 12.411 -0.368 5.415 Start of MODEL 5 1 HA PRO 2 HA PRO 2 8.631 -1.705 1.267 2 HB2 PRO 2 HB2 PRO 2 9.128 0.869 0.045 3 HB3 PRO 2 HB1 PRO 2 10.127 -0.014 1.197 4 HG2 PRO 2 HG2 PRO 2 10.844 0.423 -1.394 5 HG3 PRO 2 HG1 PRO 2 11.400 -0.969 -0.446 6 HD2 PRO 2 HD2 PRO 2 9.196 -0.817 -2.475 7 HD3 PRO 2 HD1 PRO 2 10.429 -2.078 -2.242 8 H CYS 3 HN CYS 3 6.773 -1.642 -1.431 9 HA CYS 3 HA CYS 3 4.813 0.160 -0.189 10 HB2 CYS 3 HB2 CYS 3 4.879 -0.917 -3.020 11 HB3 CYS 3 HB1 CYS 3 3.679 0.193 -2.371 12 H LYS 4 HN LYS 4 3.348 -0.877 1.020 13 HA LYS 4 HA LYS 4 2.710 -3.678 0.367 14 HB2 LYS 4 HB2 LYS 4 3.770 -3.131 2.623 15 HB3 LYS 4 HB1 LYS 4 2.279 -2.290 3.016 16 HG2 LYS 4 HG2 LYS 4 2.155 -4.441 3.987 17 HG3 LYS 4 HG1 LYS 4 1.063 -4.432 2.602 18 HD2 LYS 4 HD2 LYS 4 2.719 -5.592 1.255 19 HD3 LYS 4 HD1 LYS 4 3.870 -5.544 2.593 20 HE2 LYS 4 HE2 LYS 4 2.282 -6.890 3.942 21 HE3 LYS 4 HE1 LYS 4 1.225 -6.997 2.534 22 HZ1 LYS 4 HZ1 LYS 4 3.063 -8.085 1.337 23 HZ2 LYS 4 HZ2 LYS 4 2.557 -8.972 2.688 24 HZ3 LYS 4 HZ3 LYS 4 3.992 -8.068 2.755 25 H ASN 5 HN ASN 5 0.725 -4.002 -0.452 26 HA ASN 5 HA ASN 5 -1.309 -1.963 0.146 27 HB2 ASN 5 HB2 ASN 5 -1.262 -3.974 -2.114 28 HB3 ASN 5 HB1 ASN 5 -2.467 -2.717 -1.869 29 HD21 ASN 5 HD21 ASN 5 -1.919 -0.562 -2.278 30 HD22 ASN 5 HD22 ASN 5 -0.538 -0.146 -3.227 31 HA O6H 6 HA MSA 6 -2.858 -5.408 2.509 32 HB1 O6H 6 HB1 MSA 6 -4.374 -4.652 4.257 33 HB2 O6H 6 HB2 MSA 6 -4.448 -3.051 3.529 34 HF11 O6H 6 HF11 MSA 6 -3.154 -6.109 5.464 35 HF12 O6H 6 HF12 MSA 6 -1.493 -6.489 5.686 36 HF13 O6H 6 HF13 MSA 6 -2.118 -6.257 4.103 37 HF23 O6H 6 HF23 MSA 6 -4.189 -1.141 4.218 38 HF22 O6H 6 HF22 MSA 6 -2.834 -0.092 4.113 39 HF21 O6H 6 HF21 MSA 6 -3.152 -1.215 2.854 40 HE1 O6H 6 HE1 MSA 6 -0.147 -4.726 6.470 41 HE2 O6H 6 HE2 MSA 6 -0.989 -0.665 5.461 42 HH2 O6H 6 HH2 MSA 6 1.425 -2.987 7.066 43 HH3 O6H 6 HH3 MSA 6 0.444 -1.790 7.814 44 HH1 O6H 6 HH1 MSA 6 1.295 -1.422 6.369 45 HN O6H 6 HN MSA 6 -2.537 -2.675 1.875 46 H PHE 7 HN PHE 7 -4.831 -3.078 0.798 47 HA PHE 7 HA PHE 7 -6.981 -5.074 0.580 48 HB2 PHE 7 HB2 PHE 7 -7.367 -2.158 -0.022 49 HB3 PHE 7 HB1 PHE 7 -8.559 -3.354 0.474 50 HD1 PHE 7 HD1 PHE 7 -7.893 -4.436 2.899 51 HD2 PHE 7 HD2 PHE 7 -6.912 -0.537 1.499 52 HE1 PHE 7 HE1 PHE 7 -7.665 -3.656 5.224 53 HE2 PHE 7 HE2 PHE 7 -6.686 0.246 3.814 54 HZ PHE 7 HZ PHE 7 -7.061 -1.316 5.681 55 H DTR 8 HN DTR 8 -4.660 -3.288 -1.180 56 HA DTR 8 HA DTR 8 -6.015 -3.924 -3.705 57 HB2 DTR 8 HB2 DTR 8 -3.121 -4.407 -3.078 58 HB3 DTR 8 HB1 DTR 8 -4.370 -5.602 -3.417 59 HD1 DTR 8 HD1 DTR 8 -1.853 -3.401 -5.124 60 HE1 DTR 8 HE1 DTR 8 -2.035 -3.681 -7.681 61 HZ2 DTR 8 HZ2 DTR 8 -3.796 -4.859 -9.529 62 HH2 DTR 8 HH2 DTR 8 -5.892 -6.138 -9.603 63 HZ3 DTR 8 HZ3 DTR 8 -7.085 -6.729 -7.560 64 HE3 DTR 8 HE3 DTR 8 -6.229 -6.067 -5.349 65 H LYS 9 HN LYS 9 -6.192 -2.121 -5.045 66 HA LYS 9 HA LYS 9 -3.896 -0.339 -5.163 67 HB2 LYS 9 HB2 LYS 9 -4.816 -1.458 -7.218 68 HB3 LYS 9 HB1 LYS 9 -6.246 -0.451 -7.050 69 HG2 LYS 9 HG2 LYS 9 -4.964 1.541 -7.389 70 HG3 LYS 9 HG1 LYS 9 -3.454 0.635 -7.341 71 HD2 LYS 9 HD2 LYS 9 -5.607 0.202 -9.402 72 HD3 LYS 9 HD1 LYS 9 -4.235 1.289 -9.628 73 HE2 LYS 9 HE2 LYS 9 -2.702 -0.605 -9.293 74 HE3 LYS 9 HE1 LYS 9 -4.088 -1.682 -9.110 75 HZ1 LYS 9 HZ1 LYS 9 -3.127 -1.712 -11.360 76 HZ2 LYS 9 HZ2 LYS 9 -3.512 -0.070 -11.537 77 HZ3 LYS 9 HZ3 LYS 9 -4.745 -1.221 -11.354 78 H THR 10 HN THR 10 -6.661 -0.392 -3.465 79 HA THR 10 HA THR 10 -7.569 2.303 -3.858 80 HB THR 10 HB THR 10 -8.359 1.186 -1.323 81 HG1 THR 10 HG1 THR 10 -9.168 -0.509 -3.429 82 HG21 THR 10 HG21 THR 10 -10.597 1.364 -2.301 83 HG22 THR 10 HG22 THR 10 -9.887 1.610 -3.896 84 HG23 THR 10 HG23 THR 10 -9.649 2.816 -2.631 85 H PHE 11 HN PHE 11 -5.468 0.627 -1.568 86 HA PHE 11 HA PHE 11 -4.911 3.190 -0.254 87 HB2 PHE 11 HB2 PHE 11 -5.690 1.348 1.211 88 HB3 PHE 11 HB1 PHE 11 -4.292 0.397 0.724 89 HD1 PHE 11 HD1 PHE 11 -2.033 1.056 1.445 90 HD2 PHE 11 HD2 PHE 11 -5.506 3.110 2.798 91 HE1 PHE 11 HE1 PHE 11 -0.725 2.058 3.269 92 HE2 PHE 11 HE2 PHE 11 -4.200 4.121 4.618 93 HZ PHE 11 HZ PHE 11 -1.810 3.599 4.856 94 H THR 12 HN THR 12 -2.949 4.098 -1.396 95 HA THR 12 HA THR 12 -0.750 2.169 -1.633 96 HB THR 12 HB THR 12 -1.303 4.471 -3.519 97 HG1 THR 12 HG1 THR 12 -2.305 3.063 -4.773 98 HG21 THR 12 HG21 THR 12 1.081 3.933 -3.291 99 HG22 THR 12 HG22 THR 12 0.473 3.481 -4.884 100 HG23 THR 12 HG23 THR 12 0.736 2.241 -3.658 101 H SER 13 HN SER 13 0.684 2.683 -0.109 102 HA SER 13 HA SER 13 1.474 5.502 0.117 103 HB2 SER 13 HB2 SER 13 1.180 3.534 2.399 104 HB3 SER 13 HB1 SER 13 1.854 5.158 2.543 105 HG SER 13 HG SER 13 -0.534 5.212 1.290 106 H CYS 14 HN CYS 14 3.536 5.678 -0.604 107 HA CYS 14 HA CYS 14 5.460 3.613 0.233 108 HB2 CYS 14 HB2 CYS 14 5.493 5.066 -2.425 109 HB3 CYS 14 HB1 CYS 14 6.610 3.812 -1.896 110 H LYS 15 HN LYS 15 6.782 4.563 1.650 111 HA LYS 15 HA LYS 15 8.327 5.978 2.534 112 HB2 LYS 15 HB2 LYS 15 9.373 6.130 0.386 113 HB3 LYS 15 HB1 LYS 15 8.145 7.234 -0.201 114 HG2 LYS 15 HG2 LYS 15 9.027 8.721 1.792 115 HG3 LYS 15 HG1 LYS 15 10.478 7.747 1.551 116 HD2 LYS 15 HD2 LYS 15 10.785 9.626 0.177 117 HD3 LYS 15 HD1 LYS 15 10.274 8.342 -0.920 118 HE2 LYS 15 HE2 LYS 15 8.478 10.476 0.242 119 HE3 LYS 15 HE1 LYS 15 9.153 10.494 -1.382 120 HZ1 LYS 15 HZ1 LYS 15 7.193 8.551 -0.286 121 HZ2 LYS 15 HZ2 LYS 15 7.952 8.369 -1.792 122 HZ3 LYS 15 HZ3 LYS 15 6.932 9.689 -1.515 123 H21 OCA 101 HA1 OCT 1 6.828 -4.495 -0.195 124 H22 OCA 101 HA2 OCT 1 6.965 -2.880 0.492 125 H31 OCA 101 HB1 OCT 1 8.957 -5.059 1.060 126 H32 OCA 101 HB2 OCT 1 8.733 -3.530 1.915 127 H41 OCA 101 HC1 OCT 1 6.273 -4.533 2.209 128 H42 OCA 101 HC2 OCT 1 7.170 -6.047 2.081 129 H51 OCA 101 HD1 OCT 1 7.302 -5.730 4.331 130 H52 OCA 101 HD2 OCT 1 8.736 -4.829 3.837 131 H61 OCA 101 HE1 OCT 1 6.215 -3.297 3.874 132 H62 OCA 101 HE2 OCT 1 6.807 -3.834 5.448 133 H71 OCA 101 HF1 OCT 1 7.626 -1.582 4.843 134 H72 OCA 101 HF2 OCT 1 8.429 -2.275 3.430 135 H81 OCA 101 HG1 OCT 1 10.174 -2.284 4.898 136 H82 OCA 101 HG2 OCT 1 9.477 -3.858 5.280 137 H83 OCA 101 HG3 OCT 1 9.130 -2.468 6.307 Start of MODEL 6 1 HA PRO 2 HA PRO 2 8.829 -0.382 1.772 2 HB2 PRO 2 HB2 PRO 2 9.334 1.367 -0.410 3 HB3 PRO 2 HB1 PRO 2 10.462 0.877 0.854 4 HG2 PRO 2 HG2 PRO 2 10.665 0.207 -1.839 5 HG3 PRO 2 HG1 PRO 2 11.500 -0.606 -0.507 6 HD2 PRO 2 HD2 PRO 2 9.027 -1.411 -1.973 7 HD3 PRO 2 HD1 PRO 2 10.332 -2.421 -1.315 8 H CYS 3 HN CYS 3 7.059 -1.344 -0.937 9 HA CYS 3 HA CYS 3 5.120 0.838 -0.578 10 HB2 CYS 3 HB2 CYS 3 5.484 -1.046 -2.922 11 HB3 CYS 3 HB1 CYS 3 4.229 0.183 -2.799 12 H LYS 4 HN LYS 4 3.432 0.299 0.662 13 HA LYS 4 HA LYS 4 2.728 -2.547 0.834 14 HB2 LYS 4 HB2 LYS 4 1.709 -1.868 3.069 15 HB3 LYS 4 HB1 LYS 4 3.457 -1.882 2.977 16 HG2 LYS 4 HG2 LYS 4 3.411 0.574 2.616 17 HG3 LYS 4 HG1 LYS 4 1.665 0.531 2.861 18 HD2 LYS 4 HD2 LYS 4 2.607 1.159 4.934 19 HD3 LYS 4 HD1 LYS 4 2.134 -0.532 5.102 20 HE2 LYS 4 HE2 LYS 4 4.306 -0.241 6.087 21 HE3 LYS 4 HE1 LYS 4 4.484 -1.179 4.604 22 HZ1 LYS 4 HZ1 LYS 4 6.183 0.571 4.860 23 HZ2 LYS 4 HZ2 LYS 4 4.961 1.750 4.812 24 HZ3 LYS 4 HZ3 LYS 4 5.251 0.774 3.461 25 H ASN 5 HN ASN 5 0.962 -2.999 -0.308 26 HA ASN 5 HA ASN 5 -1.326 -1.171 0.034 27 HB2 ASN 5 HB2 ASN 5 -1.086 -3.350 -2.052 28 HB3 ASN 5 HB1 ASN 5 -2.280 -2.062 -1.986 29 HD21 ASN 5 HD21 ASN 5 0.931 -2.949 -2.878 30 HD22 ASN 5 HD22 ASN 5 1.332 -1.492 -3.709 31 HA O6H 6 HA MSA 6 -2.352 -4.690 2.554 32 HB1 O6H 6 HB1 MSA 6 -4.082 -4.071 4.224 33 HB2 O6H 6 HB2 MSA 6 -4.184 -2.478 3.483 34 HF11 O6H 6 HF11 MSA 6 -2.514 -5.504 6.274 35 HF12 O6H 6 HF12 MSA 6 -1.184 -5.827 5.237 36 HF13 O6H 6 HF13 MSA 6 -2.723 -5.457 4.569 37 HF23 O6H 6 HF23 MSA 6 -3.417 -0.966 3.006 38 HF22 O6H 6 HF22 MSA 6 -2.114 0.138 3.176 39 HF21 O6H 6 HF21 MSA 6 -3.404 0.158 4.306 40 HE1 O6H 6 HE1 MSA 6 -0.112 -3.984 6.782 41 HE2 O6H 6 HE2 MSA 6 -0.746 -0.001 5.401 42 HH2 O6H 6 HH2 MSA 6 0.458 -0.857 7.876 43 HH3 O6H 6 HH3 MSA 6 1.506 -0.841 6.516 44 HH1 O6H 6 HH1 MSA 6 1.375 -2.255 7.482 45 HN O6H 6 HN MSA 6 -2.473 -1.970 1.787 46 H PHE 7 HN PHE 7 -4.661 -2.809 0.711 47 HA PHE 7 HA PHE 7 -6.455 -5.143 0.640 48 HB2 PHE 7 HB2 PHE 7 -7.499 -2.462 -0.100 49 HB3 PHE 7 HB1 PHE 7 -8.271 -3.764 0.804 50 HD1 PHE 7 HD1 PHE 7 -6.753 -0.593 1.009 51 HD2 PHE 7 HD2 PHE 7 -7.328 -4.198 3.198 52 HE1 PHE 7 HE1 PHE 7 -6.233 0.597 3.095 53 HE2 PHE 7 HE2 PHE 7 -6.806 -3.014 5.290 54 HZ PHE 7 HZ PHE 7 -6.239 -0.618 5.236 55 H DTR 8 HN DTR 8 -4.538 -3.026 -1.241 56 HA DTR 8 HA DTR 8 -5.796 -4.008 -3.709 57 HB2 DTR 8 HB2 DTR 8 -2.883 -3.991 -3.035 58 HB3 DTR 8 HB1 DTR 8 -3.906 -5.358 -3.464 59 HD1 DTR 8 HD1 DTR 8 -1.302 -3.378 -4.935 60 HE1 DTR 8 HE1 DTR 8 -1.391 -3.381 -7.507 61 HZ2 DTR 8 HZ2 DTR 8 -3.241 -4.036 -9.530 62 HH2 DTR 8 HH2 DTR 8 -5.524 -4.895 -9.800 63 HZ3 DTR 8 HZ3 DTR 8 -6.901 -5.453 -7.862 64 HE3 DTR 8 HE3 DTR 8 -6.048 -5.176 -5.571 65 H LYS 9 HN LYS 9 -6.493 -2.245 -4.926 66 HA LYS 9 HA LYS 9 -4.564 -0.128 -5.396 67 HB2 LYS 9 HB2 LYS 9 -5.620 -1.284 -7.302 68 HB3 LYS 9 HB1 LYS 9 -7.194 -0.733 -6.761 69 HG2 LYS 9 HG2 LYS 9 -6.434 0.622 -8.596 70 HG3 LYS 9 HG1 LYS 9 -6.486 1.593 -7.125 71 HD2 LYS 9 HD2 LYS 9 -4.465 2.135 -8.263 72 HD3 LYS 9 HD1 LYS 9 -4.025 1.152 -6.865 73 HE2 LYS 9 HE2 LYS 9 -2.773 0.450 -8.826 74 HE3 LYS 9 HE1 LYS 9 -3.879 -0.825 -8.312 75 HZ1 LYS 9 HZ1 LYS 9 -4.522 1.119 -10.462 76 HZ2 LYS 9 HZ2 LYS 9 -5.356 -0.310 -10.073 77 HZ3 LYS 9 HZ3 LYS 9 -3.806 -0.391 -10.760 78 H THR 10 HN THR 10 -6.961 -0.605 -3.221 79 HA THR 10 HA THR 10 -8.187 1.990 -3.308 80 HB THR 10 HB THR 10 -9.056 1.299 -1.014 81 HG1 THR 10 HG1 THR 10 -8.645 -0.745 -0.325 82 HG21 THR 10 HG21 THR 10 -9.604 -0.501 -3.379 83 HG22 THR 10 HG22 THR 10 -10.389 1.042 -3.038 84 HG23 THR 10 HG23 THR 10 -10.637 -0.334 -1.962 85 H PHE 11 HN PHE 11 -5.485 0.522 -1.609 86 HA PHE 11 HA PHE 11 -4.837 3.176 -0.531 87 HB2 PHE 11 HB2 PHE 11 -5.624 1.466 1.176 88 HB3 PHE 11 HB1 PHE 11 -4.135 0.589 0.842 89 HD1 PHE 11 HD1 PHE 11 -5.663 3.124 2.770 90 HD2 PHE 11 HD2 PHE 11 -1.926 1.914 1.131 91 HE1 PHE 11 HE1 PHE 11 -4.491 4.526 4.413 92 HE2 PHE 11 HE2 PHE 11 -0.749 3.315 2.779 93 HZ PHE 11 HZ PHE 11 -2.033 4.620 4.420 94 H THR 12 HN THR 12 -2.936 3.760 -1.957 95 HA THR 12 HA THR 12 -0.913 1.637 -2.147 96 HB THR 12 HB THR 12 -1.364 3.947 -4.054 97 HG1 THR 12 HG1 THR 12 -2.234 1.271 -4.012 98 HG21 THR 12 HG21 THR 12 0.978 3.229 -3.948 99 HG22 THR 12 HG22 THR 12 0.249 2.785 -5.490 100 HG23 THR 12 HG23 THR 12 0.485 1.562 -4.242 101 H SER 13 HN SER 13 0.680 2.025 -0.736 102 HA SER 13 HA SER 13 1.584 4.802 -0.428 103 HB2 SER 13 HB2 SER 13 1.970 4.323 1.999 104 HB3 SER 13 HB1 SER 13 0.272 4.313 1.530 105 HG SER 13 HG SER 13 0.688 1.916 1.276 106 H CYS 14 HN CYS 14 3.690 4.970 -1.023 107 HA CYS 14 HA CYS 14 5.455 2.698 -0.416 108 HB2 CYS 14 HB2 CYS 14 5.809 4.943 -2.419 109 HB3 CYS 14 HB1 CYS 14 7.024 3.719 -2.065 110 H LYS 15 HN LYS 15 6.459 2.970 1.428 111 HA LYS 15 HA LYS 15 7.682 5.528 2.096 112 HB2 LYS 15 HB2 LYS 15 5.638 4.108 3.805 113 HB3 LYS 15 HB1 LYS 15 6.796 5.241 4.481 114 HG2 LYS 15 HG2 LYS 15 4.764 5.902 2.357 115 HG3 LYS 15 HG1 LYS 15 4.593 6.245 4.081 116 HD2 LYS 15 HD2 LYS 15 6.838 7.499 3.815 117 HD3 LYS 15 HD1 LYS 15 6.476 7.458 2.089 118 HE2 LYS 15 HE2 LYS 15 4.733 8.636 4.248 119 HE3 LYS 15 HE1 LYS 15 5.714 9.544 3.102 120 HZ1 LYS 15 HZ1 LYS 15 3.497 7.726 2.315 121 HZ2 LYS 15 HZ2 LYS 15 4.353 8.792 1.306 122 HZ3 LYS 15 HZ3 LYS 15 3.328 9.397 2.514 123 H21 OCA 101 HA1 OCT 1 7.506 -1.677 2.071 124 H22 OCA 101 HA2 OCT 1 7.267 -3.417 2.245 125 H31 OCA 101 HB1 OCT 1 9.424 -1.675 3.320 126 H32 OCA 101 HB2 OCT 1 9.837 -3.335 2.886 127 H41 OCA 101 HC1 OCT 1 8.202 -2.306 5.100 128 H42 OCA 101 HC2 OCT 1 7.531 -3.710 4.269 129 H51 OCA 101 HD1 OCT 1 10.379 -3.624 5.236 130 H52 OCA 101 HD2 OCT 1 9.049 -4.166 6.261 131 H61 OCA 101 HE1 OCT 1 8.553 -5.649 4.085 132 H62 OCA 101 HE2 OCT 1 10.303 -5.480 3.927 133 H71 OCA 101 HF1 OCT 1 8.846 -6.502 6.360 134 H72 OCA 101 HF2 OCT 1 10.599 -6.342 6.193 135 H81 OCA 101 HG1 OCT 1 10.658 -8.390 5.347 136 H82 OCA 101 HG2 OCT 1 9.712 -7.820 3.971 137 H83 OCA 101 HG3 OCT 1 8.898 -8.494 5.384 Start of MODEL 7 1 HA PRO 2 HA PRO 2 9.008 -0.583 2.007 2 HB2 PRO 2 HB2 PRO 2 9.347 1.848 0.722 3 HB3 PRO 2 HB1 PRO 2 10.594 1.005 1.642 4 HG2 PRO 2 HG2 PRO 2 10.526 1.494 -1.169 5 HG3 PRO 2 HG1 PRO 2 11.747 0.600 -0.254 6 HD2 PRO 2 HD2 PRO 2 9.465 -0.413 -1.844 7 HD3 PRO 2 HD1 PRO 2 11.006 -1.200 -1.440 8 H CYS 3 HN CYS 3 7.483 -1.371 -0.735 9 HA CYS 3 HA CYS 3 5.300 0.580 -0.407 10 HB2 CYS 3 HB2 CYS 3 5.592 -1.338 -2.715 11 HB3 CYS 3 HB1 CYS 3 4.651 0.143 -2.642 12 H LYS 4 HN LYS 4 3.564 -0.149 0.693 13 HA LYS 4 HA LYS 4 2.915 -3.011 0.460 14 HB2 LYS 4 HB2 LYS 4 4.003 -2.521 2.661 15 HB3 LYS 4 HB1 LYS 4 2.686 -1.410 3.015 16 HG2 LYS 4 HG2 LYS 4 2.347 -3.548 4.109 17 HG3 LYS 4 HG1 LYS 4 1.085 -3.239 2.916 18 HD2 LYS 4 HD2 LYS 4 1.827 -5.558 2.808 19 HD3 LYS 4 HD1 LYS 4 2.249 -4.704 1.322 20 HE2 LYS 4 HE2 LYS 4 4.532 -4.472 2.053 21 HE3 LYS 4 HE1 LYS 4 4.140 -5.160 3.627 22 HZ1 LYS 4 HZ1 LYS 4 5.210 -6.765 2.152 23 HZ2 LYS 4 HZ2 LYS 4 3.940 -6.613 1.038 24 HZ3 LYS 4 HZ3 LYS 4 3.645 -7.258 2.580 25 H ASN 5 HN ASN 5 1.030 -3.170 -0.521 26 HA ASN 5 HA ASN 5 -1.050 -1.200 0.164 27 HB2 ASN 5 HB2 ASN 5 -1.186 -3.123 -2.147 28 HB3 ASN 5 HB1 ASN 5 -2.110 -1.651 -1.905 29 HD21 ASN 5 HD21 ASN 5 0.842 -3.024 -3.020 30 HD22 ASN 5 HD22 ASN 5 1.512 -1.580 -3.687 31 HA O6H 6 HA MSA 6 -2.387 -4.803 2.393 32 HB1 O6H 6 HB1 MSA 6 -3.948 -4.225 4.170 33 HB2 O6H 6 HB2 MSA 6 -4.183 -2.626 3.473 34 HF11 O6H 6 HF11 MSA 6 -1.089 -5.791 5.787 35 HF12 O6H 6 HF12 MSA 6 -1.663 -5.674 4.173 36 HF13 O6H 6 HF13 MSA 6 -2.755 -5.504 5.487 37 HF23 O6H 6 HF23 MSA 6 -2.428 -0.186 2.840 38 HF22 O6H 6 HF22 MSA 6 -3.831 -1.038 3.342 39 HF21 O6H 6 HF21 MSA 6 -3.237 0.269 4.284 40 HE1 O6H 6 HE1 MSA 6 0.171 -3.933 6.488 41 HE2 O6H 6 HE2 MSA 6 -0.831 0.029 5.256 42 HH2 O6H 6 HH2 MSA 6 0.850 -1.593 7.810 43 HH3 O6H 6 HH3 MSA 6 1.881 -1.716 6.442 44 HH1 O6H 6 HH1 MSA 6 0.989 -0.274 6.718 45 HN O6H 6 HN MSA 6 -2.325 -2.032 1.810 46 H PHE 7 HN PHE 7 -4.588 -2.634 0.719 47 HA PHE 7 HA PHE 7 -6.547 -4.822 0.563 48 HB2 PHE 7 HB2 PHE 7 -7.165 -1.907 0.106 49 HB3 PHE 7 HB1 PHE 7 -8.285 -3.218 0.466 50 HD1 PHE 7 HD1 PHE 7 -7.741 -4.458 2.783 51 HD2 PHE 7 HD2 PHE 7 -6.664 -0.457 1.802 52 HE1 PHE 7 HE1 PHE 7 -7.562 -3.919 5.179 53 HE2 PHE 7 HE2 PHE 7 -6.489 0.087 4.192 54 HZ PHE 7 HZ PHE 7 -6.924 -1.647 5.885 55 H DTR 8 HN DTR 8 -4.497 -2.794 -1.299 56 HA DTR 8 HA DTR 8 -5.824 -3.738 -3.749 57 HB2 DTR 8 HB2 DTR 8 -2.850 -3.637 -3.366 58 HB3 DTR 8 HB1 DTR 8 -3.836 -5.087 -3.196 59 HD1 DTR 8 HD1 DTR 8 -1.906 -3.210 -5.717 60 HE1 DTR 8 HE1 DTR 8 -2.409 -4.088 -8.089 61 HZ2 DTR 8 HZ2 DTR 8 -4.322 -5.735 -9.349 62 HH2 DTR 8 HH2 DTR 8 -6.316 -7.066 -8.813 63 HZ3 DTR 8 HZ3 DTR 8 -7.165 -7.199 -6.527 64 HE3 DTR 8 HE3 DTR 8 -6.056 -6.006 -4.685 65 H LYS 9 HN LYS 9 -6.259 -2.075 -5.198 66 HA LYS 9 HA LYS 9 -4.378 0.123 -5.407 67 HB2 LYS 9 HB2 LYS 9 -5.719 0.715 -7.428 68 HB3 LYS 9 HB1 LYS 9 -5.013 -0.893 -7.477 69 HG2 LYS 9 HG2 LYS 9 -7.230 -1.790 -6.727 70 HG3 LYS 9 HG1 LYS 9 -7.882 -0.165 -6.951 71 HD2 LYS 9 HD2 LYS 9 -8.301 -1.572 -8.908 72 HD3 LYS 9 HD1 LYS 9 -7.236 -0.222 -9.306 73 HE2 LYS 9 HE2 LYS 9 -5.293 -1.710 -9.100 74 HE3 LYS 9 HE1 LYS 9 -6.369 -3.055 -8.729 75 HZ1 LYS 9 HZ1 LYS 9 -5.585 -2.920 -11.079 76 HZ2 LYS 9 HZ2 LYS 9 -6.509 -1.508 -11.257 77 HZ3 LYS 9 HZ3 LYS 9 -7.271 -2.982 -10.902 78 H THR 10 HN THR 10 -7.021 -0.481 -3.578 79 HA THR 10 HA THR 10 -8.291 2.093 -3.724 80 HB THR 10 HB THR 10 -9.314 1.245 -1.491 81 HG1 THR 10 HG1 THR 10 -9.152 -1.081 -1.344 82 HG21 THR 10 HG21 THR 10 -9.772 -0.250 -4.078 83 HG22 THR 10 HG22 THR 10 -10.523 1.278 -3.614 84 HG23 THR 10 HG23 THR 10 -10.888 -0.194 -2.712 85 H PHE 11 HN PHE 11 -5.912 0.533 -1.630 86 HA PHE 11 HA PHE 11 -5.349 3.147 -0.415 87 HB2 PHE 11 HB2 PHE 11 -6.436 1.464 1.117 88 HB3 PHE 11 HB1 PHE 11 -4.999 0.469 0.933 89 HD1 PHE 11 HD1 PHE 11 -2.743 2.040 1.279 90 HD2 PHE 11 HD2 PHE 11 -6.551 2.570 3.104 91 HE1 PHE 11 HE1 PHE 11 -1.677 3.212 3.155 92 HE2 PHE 11 HE2 PHE 11 -5.487 3.753 4.981 93 HZ PHE 11 HZ PHE 11 -3.044 4.071 5.006 94 H THR 12 HN THR 12 -3.173 3.740 -1.359 95 HA THR 12 HA THR 12 -1.303 1.490 -1.525 96 HB THR 12 HB THR 12 -2.062 1.938 -3.784 97 HG1 THR 12 HG1 THR 12 0.162 1.450 -3.468 98 HG21 THR 12 HG21 THR 12 -1.139 4.783 -3.346 99 HG22 THR 12 HG22 THR 12 -2.810 4.248 -3.529 100 HG23 THR 12 HG23 THR 12 -1.685 4.101 -4.879 101 H SER 13 HN SER 13 0.355 1.829 -0.217 102 HA SER 13 HA SER 13 1.387 4.565 0.038 103 HB2 SER 13 HB2 SER 13 0.986 2.579 2.278 104 HB3 SER 13 HB1 SER 13 1.880 4.092 2.436 105 HG SER 13 HG SER 13 -0.692 4.199 1.356 106 H CYS 14 HN CYS 14 3.406 4.586 -0.809 107 HA CYS 14 HA CYS 14 5.249 2.510 0.136 108 HB2 CYS 14 HB2 CYS 14 4.765 2.171 -2.282 109 HB3 CYS 14 HB1 CYS 14 5.343 3.807 -2.600 110 H LYS 15 HN LYS 15 6.807 3.370 1.332 111 HA LYS 15 HA LYS 15 7.158 6.276 1.255 112 HB2 LYS 15 HB2 LYS 15 6.553 5.269 3.418 113 HB3 LYS 15 HB1 LYS 15 7.991 4.258 3.349 114 HG2 LYS 15 HG2 LYS 15 9.259 6.517 3.173 115 HG3 LYS 15 HG1 LYS 15 7.767 7.196 3.825 116 HD2 LYS 15 HD2 LYS 15 9.385 6.683 5.596 117 HD3 LYS 15 HD1 LYS 15 7.916 5.718 5.753 118 HE2 LYS 15 HE2 LYS 15 10.034 4.447 6.118 119 HE3 LYS 15 HE1 LYS 15 8.996 3.789 4.853 120 HZ1 LYS 15 HZ1 LYS 15 11.395 3.886 4.275 121 HZ2 LYS 15 HZ2 LYS 15 11.308 5.579 4.318 122 HZ3 LYS 15 HZ3 LYS 15 10.395 4.708 3.181 123 H21 OCA 101 HA1 OCT 1 8.204 -2.139 1.910 124 H22 OCA 101 HA2 OCT 1 8.427 -3.863 1.614 125 H31 OCA 101 HB1 OCT 1 10.630 -3.798 2.589 126 H32 OCA 101 HB2 OCT 1 10.540 -2.045 2.762 127 H41 OCA 101 HC1 OCT 1 10.127 -3.232 4.883 128 H42 OCA 101 HC2 OCT 1 8.752 -2.254 4.370 129 H51 OCA 101 HD1 OCT 1 8.354 -4.783 3.231 130 H52 OCA 101 HD2 OCT 1 8.885 -5.079 4.888 131 H61 OCA 101 HE1 OCT 1 7.121 -3.104 5.330 132 H62 OCA 101 HE2 OCT 1 6.407 -3.813 3.881 133 H71 OCA 101 HF1 OCT 1 6.422 -6.020 4.985 134 H72 OCA 101 HF2 OCT 1 5.447 -4.833 5.859 135 H81 OCA 101 HG1 OCT 1 7.318 -6.438 7.000 136 H82 OCA 101 HG2 OCT 1 6.769 -4.901 7.669 137 H83 OCA 101 HG3 OCT 1 8.247 -4.967 6.710 Start of MODEL 8 1 HA PRO 2 HA PRO 2 8.571 -1.334 2.196 2 HB2 PRO 2 HB2 PRO 2 9.498 0.914 1.052 3 HB3 PRO 2 HB1 PRO 2 10.569 -0.408 1.528 4 HG2 PRO 2 HG2 PRO 2 9.524 0.303 -1.177 5 HG3 PRO 2 HG1 PRO 2 11.137 -0.264 -0.711 6 HD2 PRO 2 HD2 PRO 2 9.188 -1.864 -1.806 7 HD3 PRO 2 HD1 PRO 2 10.518 -2.458 -0.794 8 H CYS 3 HN CYS 3 6.959 -1.146 -0.811 9 HA CYS 3 HA CYS 3 5.014 0.717 0.383 10 HB2 CYS 3 HB2 CYS 3 5.856 1.409 -1.846 11 HB3 CYS 3 HB1 CYS 3 5.295 -0.119 -2.517 12 H LYS 4 HN LYS 4 3.396 -0.335 1.371 13 HA LYS 4 HA LYS 4 2.776 -3.056 0.437 14 HB2 LYS 4 HB2 LYS 4 3.714 -3.036 2.677 15 HB3 LYS 4 HB1 LYS 4 2.539 -1.840 3.194 16 HG2 LYS 4 HG2 LYS 4 2.040 -4.132 3.978 17 HG3 LYS 4 HG1 LYS 4 0.747 -3.421 3.010 18 HD2 LYS 4 HD2 LYS 4 1.124 -5.762 2.414 19 HD3 LYS 4 HD1 LYS 4 1.490 -4.689 1.064 20 HE2 LYS 4 HE2 LYS 4 3.889 -4.843 1.633 21 HE3 LYS 4 HE1 LYS 4 3.489 -5.978 2.923 22 HZ1 LYS 4 HZ1 LYS 4 2.689 -7.543 1.331 23 HZ2 LYS 4 HZ2 LYS 4 4.226 -7.040 0.826 24 HZ3 LYS 4 HZ3 LYS 4 2.847 -6.434 0.058 25 H ASN 5 HN ASN 5 0.888 -3.376 -0.449 26 HA ASN 5 HA ASN 5 -1.305 -1.509 0.164 27 HB2 ASN 5 HB2 ASN 5 -1.077 -3.431 -2.165 28 HB3 ASN 5 HB1 ASN 5 -2.305 -2.192 -1.945 29 HD21 ASN 5 HD21 ASN 5 -1.777 -0.035 -2.330 30 HD22 ASN 5 HD22 ASN 5 -0.354 0.401 -3.203 31 HA O6H 6 HA MSA 6 -2.611 -5.196 2.294 32 HB1 O6H 6 HB1 MSA 6 -4.339 -4.686 3.979 33 HB2 O6H 6 HB2 MSA 6 -4.436 -3.040 3.366 34 HF11 O6H 6 HF11 MSA 6 -3.684 -1.367 3.107 35 HF12 O6H 6 HF12 MSA 6 -2.832 -0.142 3.955 36 HF13 O6H 6 HF13 MSA 6 -4.217 -0.869 4.661 37 HF23 O6H 6 HF23 MSA 6 -2.092 -6.126 3.752 38 HF22 O6H 6 HF22 MSA 6 -2.991 -6.257 5.208 39 HF21 O6H 6 HF21 MSA 6 -1.292 -6.500 5.226 40 HE1 O6H 6 HE1 MSA 6 -1.295 -0.682 5.782 41 HE2 O6H 6 HE2 MSA 6 -0.216 -4.761 6.393 42 HH2 O6H 6 HH2 MSA 6 1.037 -3.075 7.468 43 HH3 O6H 6 HH3 MSA 6 0.082 -1.741 7.981 44 HH1 O6H 6 HH1 MSA 6 1.145 -1.571 6.643 45 HN O6H 6 HN MSA 6 -2.569 -2.411 1.789 46 H PHE 7 HN PHE 7 -4.788 -3.036 0.579 47 HA PHE 7 HA PHE 7 -6.670 -5.276 0.239 48 HB2 PHE 7 HB2 PHE 7 -7.405 -2.416 -0.298 49 HB3 PHE 7 HB1 PHE 7 -8.444 -3.761 0.158 50 HD1 PHE 7 HD1 PHE 7 -6.984 -0.822 1.278 51 HD2 PHE 7 HD2 PHE 7 -7.845 -4.788 2.557 52 HE1 PHE 7 HE1 PHE 7 -6.865 -0.086 3.619 53 HE2 PHE 7 HE2 PHE 7 -7.729 -4.058 4.905 54 HZ PHE 7 HZ PHE 7 -7.230 -1.704 5.437 55 H DTR 8 HN DTR 8 -4.557 -3.142 -1.394 56 HA DTR 8 HA DTR 8 -5.645 -3.998 -3.983 57 HB2 DTR 8 HB2 DTR 8 -2.849 -4.187 -2.975 58 HB3 DTR 8 HB1 DTR 8 -3.850 -5.405 -3.760 59 HD1 DTR 8 HD1 DTR 8 -0.982 -3.362 -4.471 60 HE1 DTR 8 HE1 DTR 8 -0.652 -2.973 -6.990 61 HZ2 DTR 8 HZ2 DTR 8 -2.189 -3.212 -9.350 62 HH2 DTR 8 HH2 DTR 8 -4.387 -3.996 -10.117 63 HZ3 DTR 8 HZ3 DTR 8 -6.053 -4.809 -8.530 64 HE3 DTR 8 HE3 DTR 8 -5.568 -4.903 -6.121 65 H LYS 9 HN LYS 9 -6.283 -2.156 -5.112 66 HA LYS 9 HA LYS 9 -4.312 -0.033 -5.434 67 HB2 LYS 9 HB2 LYS 9 -6.889 -0.677 -6.877 68 HB3 LYS 9 HB1 LYS 9 -5.941 0.758 -7.206 69 HG2 LYS 9 HG2 LYS 9 -4.634 -1.899 -7.379 70 HG3 LYS 9 HG1 LYS 9 -5.686 -1.349 -8.685 71 HD2 LYS 9 HD2 LYS 9 -3.506 -0.669 -9.296 72 HD3 LYS 9 HD1 LYS 9 -4.306 0.787 -8.699 73 HE2 LYS 9 HE2 LYS 9 -3.236 0.363 -6.490 74 HE3 LYS 9 HE1 LYS 9 -2.339 -0.943 -7.227 75 HZ1 LYS 9 HZ1 LYS 9 -1.539 0.803 -8.867 76 HZ2 LYS 9 HZ2 LYS 9 -0.902 0.859 -7.298 77 HZ3 LYS 9 HZ3 LYS 9 -2.118 1.951 -7.757 78 H THR 10 HN THR 10 -6.715 -0.574 -3.301 79 HA THR 10 HA THR 10 -8.045 1.974 -3.361 80 HB THR 10 HB THR 10 -8.052 -0.052 -1.112 81 HG1 THR 10 HG1 THR 10 -10.199 -0.488 -2.370 82 HG21 THR 10 HG21 THR 10 -10.261 0.909 -0.627 83 HG22 THR 10 HG22 THR 10 -10.048 2.058 -1.946 84 HG23 THR 10 HG23 THR 10 -8.993 2.131 -0.535 85 H PHE 11 HN PHE 11 -5.437 0.505 -1.491 86 HA PHE 11 HA PHE 11 -5.043 3.074 -0.119 87 HB2 PHE 11 HB2 PHE 11 -5.712 1.251 1.393 88 HB3 PHE 11 HB1 PHE 11 -4.315 0.316 0.871 89 HD1 PHE 11 HD1 PHE 11 -2.049 0.987 1.537 90 HD2 PHE 11 HD2 PHE 11 -5.489 3.076 2.928 91 HE1 PHE 11 HE1 PHE 11 -0.696 2.029 3.308 92 HE2 PHE 11 HE2 PHE 11 -4.139 4.124 4.698 93 HZ PHE 11 HZ PHE 11 -1.740 3.600 4.892 94 H THR 12 HN THR 12 -3.127 4.056 -1.271 95 HA THR 12 HA THR 12 -0.902 2.180 -1.653 96 HB THR 12 HB THR 12 -1.814 4.439 -3.433 97 HG1 THR 12 HG1 THR 12 -1.876 2.713 -4.962 98 HG21 THR 12 HG21 THR 12 0.601 4.599 -3.267 99 HG22 THR 12 HG22 THR 12 0.163 3.927 -4.836 100 HG23 THR 12 HG23 THR 12 0.770 2.872 -3.562 101 H SER 13 HN SER 13 0.520 2.629 -0.111 102 HA SER 13 HA SER 13 1.472 5.405 0.044 103 HB2 SER 13 HB2 SER 13 1.339 3.457 2.363 104 HB3 SER 13 HB1 SER 13 1.943 5.114 2.424 105 HG SER 13 HG SER 13 -0.521 5.087 1.365 106 H CYS 14 HN CYS 14 3.412 5.368 -0.988 107 HA CYS 14 HA CYS 14 5.179 3.060 -0.483 108 HB2 CYS 14 HB2 CYS 14 5.242 4.890 -2.890 109 HB3 CYS 14 HB1 CYS 14 6.153 3.404 -2.665 110 H LYS 15 HN LYS 15 6.782 3.576 0.857 111 HA LYS 15 HA LYS 15 7.772 6.334 0.876 112 HB2 LYS 15 HB2 LYS 15 8.945 5.547 3.014 113 HB3 LYS 15 HB1 LYS 15 7.198 5.732 3.070 114 HG2 LYS 15 HG2 LYS 15 6.826 3.445 3.127 115 HG3 LYS 15 HG1 LYS 15 8.415 3.072 2.455 116 HD2 LYS 15 HD2 LYS 15 8.256 4.454 5.091 117 HD3 LYS 15 HD1 LYS 15 7.896 2.728 5.013 118 HE2 LYS 15 HE2 LYS 15 10.251 3.154 5.546 119 HE3 LYS 15 HE1 LYS 15 10.062 2.287 4.025 120 HZ1 LYS 15 HZ1 LYS 15 11.734 4.052 3.912 121 HZ2 LYS 15 HZ2 LYS 15 10.551 5.211 4.262 122 HZ3 LYS 15 HZ3 LYS 15 10.466 4.319 2.819 123 H21 OCA 101 HA1 OCT 1 6.398 -4.005 1.491 124 H22 OCA 101 HA2 OCT 1 6.925 -2.372 1.894 125 H31 OCA 101 HB1 OCT 1 9.104 -3.924 2.559 126 H32 OCA 101 HB2 OCT 1 7.904 -3.277 3.681 127 H41 OCA 101 HC1 OCT 1 6.915 -5.673 2.441 128 H42 OCA 101 HC2 OCT 1 8.494 -5.975 3.169 129 H51 OCA 101 HD1 OCT 1 6.544 -4.430 4.778 130 H52 OCA 101 HD2 OCT 1 6.202 -6.145 4.538 131 H61 OCA 101 HE1 OCT 1 8.802 -6.294 5.178 132 H62 OCA 101 HE2 OCT 1 8.362 -4.835 6.068 133 H71 OCA 101 HF1 OCT 1 6.520 -6.086 7.146 134 H72 OCA 101 HF2 OCT 1 8.108 -6.777 7.494 135 H81 OCA 101 HG1 OCT 1 7.729 -8.457 5.739 136 H82 OCA 101 HG2 OCT 1 6.116 -7.795 5.481 137 H83 OCA 101 HG3 OCT 1 6.527 -8.538 7.026 Start of MODEL 9 1 HA PRO 2 HA PRO 2 8.868 -0.763 1.742 2 HB2 PRO 2 HB2 PRO 2 9.080 1.674 0.691 3 HB3 PRO 2 HB1 PRO 2 10.519 0.687 0.980 4 HG2 PRO 2 HG2 PRO 2 9.058 1.208 -1.573 5 HG3 PRO 2 HG1 PRO 2 10.803 1.109 -1.281 6 HD2 PRO 2 HD2 PRO 2 9.229 -0.940 -2.303 7 HD3 PRO 2 HD1 PRO 2 10.821 -1.155 -1.549 8 H CYS 3 HN CYS 3 7.067 -1.415 -0.946 9 HA CYS 3 HA CYS 3 4.880 0.389 -0.152 10 HB2 CYS 3 HB2 CYS 3 5.124 -1.186 -2.723 11 HB3 CYS 3 HB1 CYS 3 3.966 0.090 -2.361 12 H LYS 4 HN LYS 4 3.550 -0.604 1.247 13 HA LYS 4 HA LYS 4 2.820 -3.402 0.689 14 HB2 LYS 4 HB2 LYS 4 3.868 -3.148 2.888 15 HB3 LYS 4 HB1 LYS 4 2.713 -1.901 3.315 16 HG2 LYS 4 HG2 LYS 4 1.945 -3.804 4.410 17 HG3 LYS 4 HG1 LYS 4 0.920 -3.687 2.983 18 HD2 LYS 4 HD2 LYS 4 3.384 -5.419 3.101 19 HD3 LYS 4 HD1 LYS 4 1.788 -5.999 3.570 20 HE2 LYS 4 HE2 LYS 4 0.971 -5.428 1.297 21 HE3 LYS 4 HE1 LYS 4 2.617 -4.977 0.854 22 HZ1 LYS 4 HZ1 LYS 4 1.578 -7.672 1.536 23 HZ2 LYS 4 HZ2 LYS 4 3.237 -7.322 1.541 24 HZ3 LYS 4 HZ3 LYS 4 2.343 -7.166 0.107 25 H ASN 5 HN ASN 5 0.934 -3.530 -0.297 26 HA ASN 5 HA ASN 5 -1.116 -1.536 0.366 27 HB2 ASN 5 HB2 ASN 5 -0.965 -3.333 -2.065 28 HB3 ASN 5 HB1 ASN 5 -2.129 -2.042 -1.787 29 HD21 ASN 5 HD21 ASN 5 -0.128 -2.488 -3.915 30 HD22 ASN 5 HD22 ASN 5 0.829 -1.052 -3.957 31 HA O6H 6 HA MSA 6 -2.651 -5.177 2.371 32 HB1 O6H 6 HB1 MSA 6 -4.281 -4.633 4.101 33 HB2 O6H 6 HB2 MSA 6 -4.413 -2.991 3.481 34 HF11 O6H 6 HF11 MSA 6 -4.054 -0.700 4.709 35 HF12 O6H 6 HF12 MSA 6 -3.690 -1.358 3.166 36 HF13 O6H 6 HF13 MSA 6 -2.706 -0.113 3.824 37 HF23 O6H 6 HF23 MSA 6 -1.347 -6.247 4.226 38 HF22 O6H 6 HF22 MSA 6 -3.015 -6.032 4.568 39 HF21 O6H 6 HF21 MSA 6 -1.917 -6.384 5.840 40 HE1 O6H 6 HE1 MSA 6 -1.150 -0.586 5.703 41 HE2 O6H 6 HE2 MSA 6 -0.126 -4.660 6.446 42 HH2 O6H 6 HH2 MSA 6 1.171 -2.939 7.447 43 HH3 O6H 6 HH3 MSA 6 1.305 -1.495 6.524 44 HH1 O6H 6 HH1 MSA 6 0.263 -1.548 7.888 45 HN O6H 6 HN MSA 6 -2.484 -2.394 1.914 46 H PHE 7 HN PHE 7 -4.699 -2.896 0.673 47 HA PHE 7 HA PHE 7 -6.740 -4.995 0.399 48 HB2 PHE 7 HB2 PHE 7 -7.267 -2.074 -0.093 49 HB3 PHE 7 HB1 PHE 7 -8.408 -3.349 0.318 50 HD1 PHE 7 HD1 PHE 7 -6.954 -0.519 1.531 51 HD2 PHE 7 HD2 PHE 7 -7.674 -4.553 2.679 52 HE1 PHE 7 HE1 PHE 7 -6.763 0.125 3.893 53 HE2 PHE 7 HE2 PHE 7 -7.481 -3.916 5.048 54 HZ PHE 7 HZ PHE 7 -7.026 -1.576 5.657 55 H DTR 8 HN DTR 8 -4.515 -3.070 -1.383 56 HA DTR 8 HA DTR 8 -5.901 -3.843 -3.856 57 HB2 DTR 8 HB2 DTR 8 -2.931 -3.682 -3.450 58 HB3 DTR 8 HB1 DTR 8 -3.905 -5.141 -3.653 59 HD1 DTR 8 HD1 DTR 8 -4.911 -5.615 -6.104 60 HE1 DTR 8 HE1 DTR 8 -4.247 -4.752 -8.440 61 HZ2 DTR 8 HZ2 DTR 8 -2.687 -2.668 -9.524 62 HH2 DTR 8 HH2 DTR 8 -1.250 -0.811 -8.817 63 HZ3 DTR 8 HZ3 DTR 8 -0.883 -0.331 -6.453 64 HE3 DTR 8 HE3 DTR 8 -1.929 -1.708 -4.701 65 H LYS 9 HN LYS 9 -6.716 -2.026 -4.903 66 HA LYS 9 HA LYS 9 -4.722 -0.015 -5.575 67 HB2 LYS 9 HB2 LYS 9 -5.889 -1.169 -7.375 68 HB3 LYS 9 HB1 LYS 9 -7.436 -0.677 -6.735 69 HG2 LYS 9 HG2 LYS 9 -7.134 0.764 -8.503 70 HG3 LYS 9 HG1 LYS 9 -6.575 1.727 -7.137 71 HD2 LYS 9 HD2 LYS 9 -4.696 0.087 -8.814 72 HD3 LYS 9 HD1 LYS 9 -5.136 1.738 -9.243 73 HE2 LYS 9 HE2 LYS 9 -3.835 0.855 -6.670 74 HE3 LYS 9 HE1 LYS 9 -3.030 1.666 -8.013 75 HZ1 LYS 9 HZ1 LYS 9 -4.710 3.513 -7.643 76 HZ2 LYS 9 HZ2 LYS 9 -3.496 3.344 -6.474 77 HZ3 LYS 9 HZ3 LYS 9 -5.064 2.766 -6.159 78 H THR 10 HN THR 10 -7.138 -0.388 -3.339 79 HA THR 10 HA THR 10 -8.156 2.295 -3.320 80 HB THR 10 HB THR 10 -8.260 0.418 -0.976 81 HG1 THR 10 HG1 THR 10 -10.004 0.329 -3.242 82 HG21 THR 10 HG21 THR 10 -10.468 1.445 -0.664 83 HG22 THR 10 HG22 THR 10 -10.215 2.424 -2.108 84 HG23 THR 10 HG23 THR 10 -9.191 2.660 -0.692 85 H PHE 11 HN PHE 11 -5.506 0.583 -1.770 86 HA PHE 11 HA PHE 11 -4.760 3.074 -0.399 87 HB2 PHE 11 HB2 PHE 11 -5.680 1.385 1.172 88 HB3 PHE 11 HB1 PHE 11 -4.382 0.294 0.706 89 HD1 PHE 11 HD1 PHE 11 -2.045 0.820 1.312 90 HD2 PHE 11 HD2 PHE 11 -5.308 3.188 2.677 91 HE1 PHE 11 HE1 PHE 11 -0.602 1.802 3.042 92 HE2 PHE 11 HE2 PHE 11 -3.867 4.174 4.412 93 HZ PHE 11 HZ PHE 11 -1.513 3.484 4.595 94 H THR 12 HN THR 12 -2.777 3.695 -1.688 95 HA THR 12 HA THR 12 -0.769 1.562 -1.840 96 HB THR 12 HB THR 12 0.029 2.661 -3.961 97 HG1 THR 12 HG1 THR 12 -1.220 4.648 -3.498 98 HG21 THR 12 HG21 THR 12 -1.343 0.611 -4.007 99 HG22 THR 12 HG22 THR 12 -1.654 1.647 -5.398 100 HG23 THR 12 HG23 THR 12 -2.800 1.603 -4.059 101 H SER 13 HN SER 13 0.824 2.122 -0.448 102 HA SER 13 HA SER 13 1.596 4.955 -0.352 103 HB2 SER 13 HB2 SER 13 1.313 3.113 2.027 104 HB3 SER 13 HB1 SER 13 1.913 4.772 2.080 105 HG SER 13 HG SER 13 -0.475 4.565 0.787 106 H CYS 14 HN CYS 14 3.662 5.118 -1.067 107 HA CYS 14 HA CYS 14 5.591 3.091 -0.141 108 HB2 CYS 14 HB2 CYS 14 5.765 4.846 -2.604 109 HB3 CYS 14 HB1 CYS 14 6.931 3.619 -2.117 110 H LYS 15 HN LYS 15 6.711 3.905 1.528 111 HA LYS 15 HA LYS 15 7.945 6.515 1.245 112 HB2 LYS 15 HB2 LYS 15 7.196 7.128 3.601 113 HB3 LYS 15 HB1 LYS 15 5.988 7.243 2.331 114 HG2 LYS 15 HG2 LYS 15 4.995 5.154 3.034 115 HG3 LYS 15 HG1 LYS 15 6.259 4.931 4.245 116 HD2 LYS 15 HD2 LYS 15 4.245 7.180 4.177 117 HD3 LYS 15 HD1 LYS 15 4.199 5.783 5.254 118 HE2 LYS 15 HE2 LYS 15 6.363 6.473 6.202 119 HE3 LYS 15 HE1 LYS 15 6.352 7.892 5.157 120 HZ1 LYS 15 HZ1 LYS 15 4.462 7.271 7.359 121 HZ2 LYS 15 HZ2 LYS 15 4.235 8.542 6.257 122 HZ3 LYS 15 HZ3 LYS 15 5.583 8.542 7.287 123 H21 OCA 101 HA1 OCT 1 7.723 -2.297 1.520 124 H22 OCA 101 HA2 OCT 1 7.844 -4.018 1.163 125 H31 OCA 101 HB1 OCT 1 10.357 -2.850 2.076 126 H32 OCA 101 HB2 OCT 1 9.527 -4.313 2.609 127 H41 OCA 101 HC1 OCT 1 9.685 -2.719 4.434 128 H42 OCA 101 HC2 OCT 1 8.891 -1.486 3.452 129 H51 OCA 101 HD1 OCT 1 6.836 -2.385 3.747 130 H52 OCA 101 HD2 OCT 1 7.441 -4.043 3.752 131 H61 OCA 101 HE1 OCT 1 8.148 -2.292 6.048 132 H62 OCA 101 HE2 OCT 1 6.491 -2.891 5.943 133 H71 OCA 101 HF1 OCT 1 8.996 -4.579 5.941 134 H72 OCA 101 HF2 OCT 1 7.345 -5.192 5.802 135 H81 OCA 101 HG1 OCT 1 6.864 -4.779 8.002 136 H82 OCA 101 HG2 OCT 1 8.032 -3.463 8.124 137 H83 OCA 101 HG3 OCT 1 8.586 -5.138 8.119 Start of MODEL 10 1 HA PRO 2 HA PRO 2 8.970 -0.177 1.642 2 HB2 PRO 2 HB2 PRO 2 9.384 2.006 0.154 3 HB3 PRO 2 HB1 PRO 2 10.731 1.040 0.771 4 HG2 PRO 2 HG2 PRO 2 9.539 1.102 -1.968 5 HG3 PRO 2 HG1 PRO 2 11.240 0.981 -1.488 6 HD2 PRO 2 HD2 PRO 2 9.643 -1.155 -2.249 7 HD3 PRO 2 HD1 PRO 2 11.134 -1.286 -1.297 8 H CYS 3 HN CYS 3 7.292 -1.147 -1.077 9 HA CYS 3 HA CYS 3 5.190 0.871 -0.671 10 HB2 CYS 3 HB2 CYS 3 5.497 -1.017 -3.011 11 HB3 CYS 3 HB1 CYS 3 4.361 0.317 -2.878 12 H LYS 4 HN LYS 4 3.497 0.207 0.509 13 HA LYS 4 HA LYS 4 2.904 -2.681 0.613 14 HB2 LYS 4 HB2 LYS 4 3.905 -1.652 2.704 15 HB3 LYS 4 HB1 LYS 4 2.455 -0.670 2.822 16 HG2 LYS 4 HG2 LYS 4 1.929 -2.371 4.249 17 HG3 LYS 4 HG1 LYS 4 1.245 -2.994 2.749 18 HD2 LYS 4 HD2 LYS 4 4.054 -3.664 3.541 19 HD3 LYS 4 HD1 LYS 4 2.693 -4.553 4.220 20 HE2 LYS 4 HE2 LYS 4 3.196 -4.225 1.268 21 HE3 LYS 4 HE1 LYS 4 3.736 -5.611 2.212 22 HZ1 LYS 4 HZ1 LYS 4 1.684 -6.169 1.167 23 HZ2 LYS 4 HZ2 LYS 4 0.935 -4.767 1.741 24 HZ3 LYS 4 HZ3 LYS 4 1.379 -5.985 2.828 25 H ASN 5 HN ASN 5 1.039 -3.035 -0.464 26 HA ASN 5 HA ASN 5 -1.130 -1.102 -0.023 27 HB2 ASN 5 HB2 ASN 5 -2.226 -2.419 -1.976 28 HB3 ASN 5 HB1 ASN 5 -0.957 -1.255 -2.325 29 HD21 ASN 5 HD21 ASN 5 0.987 -1.950 -3.102 30 HD22 ASN 5 HD22 ASN 5 1.270 -3.572 -3.626 31 HA O6H 6 HA MSA 6 -2.483 -4.436 2.577 32 HB1 O6H 6 HB1 MSA 6 -4.171 -3.619 4.192 33 HB2 O6H 6 HB2 MSA 6 -4.197 -2.072 3.351 34 HF11 O6H 6 HF11 MSA 6 -2.779 -5.079 4.587 35 HF12 O6H 6 HF12 MSA 6 -2.861 -4.926 6.294 36 HF13 O6H 6 HF13 MSA 6 -1.398 -5.425 5.545 37 HF23 O6H 6 HF23 MSA 6 -3.200 -0.640 2.642 38 HF22 O6H 6 HF22 MSA 6 -2.010 0.544 3.005 39 HF21 O6H 6 HF21 MSA 6 -3.443 0.448 3.949 40 HE1 O6H 6 HE1 MSA 6 -0.245 -3.535 6.795 41 HE2 O6H 6 HE2 MSA 6 -0.650 0.362 5.105 42 HH2 O6H 6 HH2 MSA 6 0.951 -1.643 7.777 43 HH3 O6H 6 HH3 MSA 6 0.684 -0.039 7.223 44 HH1 O6H 6 HH1 MSA 6 1.754 -1.075 6.370 45 HN O6H 6 HN MSA 6 -2.395 -1.757 1.695 46 H PHE 7 HN PHE 7 -4.667 -2.481 0.624 47 HA PHE 7 HA PHE 7 -6.614 -4.693 0.685 48 HB2 PHE 7 HB2 PHE 7 -7.253 -1.815 0.033 49 HB3 PHE 7 HB1 PHE 7 -8.374 -3.109 0.444 50 HD1 PHE 7 HD1 PHE 7 -6.481 -0.383 1.670 51 HD2 PHE 7 HD2 PHE 7 -8.158 -4.123 2.808 52 HE1 PHE 7 HE1 PHE 7 -6.333 0.279 4.033 53 HE2 PHE 7 HE2 PHE 7 -8.019 -3.469 5.178 54 HZ PHE 7 HZ PHE 7 -7.103 -1.265 5.791 55 H DTR 8 HN DTR 8 -4.594 -2.818 -1.354 56 HA DTR 8 HA DTR 8 -5.993 -3.872 -3.721 57 HB2 DTR 8 HB2 DTR 8 -3.027 -3.938 -3.249 58 HB3 DTR 8 HB1 DTR 8 -4.127 -5.315 -3.257 59 HD1 DTR 8 HD1 DTR 8 -5.167 -6.027 -5.670 60 HE1 DTR 8 HE1 DTR 8 -4.265 -5.694 -8.059 61 HZ2 DTR 8 HZ2 DTR 8 -2.345 -4.088 -9.361 62 HH2 DTR 8 HH2 DTR 8 -0.683 -2.348 -8.870 63 HZ3 DTR 8 HZ3 DTR 8 -0.368 -1.511 -6.599 64 HE3 DTR 8 HE3 DTR 8 -1.696 -2.387 -4.723 65 H LYS 9 HN LYS 9 -6.508 -2.182 -5.121 66 HA LYS 9 HA LYS 9 -4.433 -0.225 -5.664 67 HB2 LYS 9 HB2 LYS 9 -7.088 -0.610 -7.057 68 HB3 LYS 9 HB1 LYS 9 -5.733 0.357 -7.625 69 HG2 LYS 9 HG2 LYS 9 -4.381 -1.682 -7.819 70 HG3 LYS 9 HG1 LYS 9 -5.784 -2.634 -7.321 71 HD2 LYS 9 HD2 LYS 9 -7.030 -1.815 -9.259 72 HD3 LYS 9 HD1 LYS 9 -5.639 -0.850 -9.752 73 HE2 LYS 9 HE2 LYS 9 -4.323 -2.907 -10.008 74 HE3 LYS 9 HE1 LYS 9 -5.731 -3.859 -9.539 75 HZ1 LYS 9 HZ1 LYS 9 -6.902 -3.012 -11.478 76 HZ2 LYS 9 HZ2 LYS 9 -5.463 -3.790 -11.938 77 HZ3 LYS 9 HZ3 LYS 9 -5.545 -2.098 -11.924 78 H THR 10 HN THR 10 -7.094 -0.412 -3.660 79 HA THR 10 HA THR 10 -7.988 2.306 -3.939 80 HB THR 10 HB THR 10 -8.532 0.437 -1.629 81 HG1 THR 10 HG1 THR 10 -10.573 0.365 -3.248 82 HG21 THR 10 HG21 THR 10 -10.097 2.748 -2.792 83 HG22 THR 10 HG22 THR 10 -9.207 2.758 -1.267 84 HG23 THR 10 HG23 THR 10 -10.621 1.721 -1.458 85 H PHE 11 HN PHE 11 -5.937 0.494 -1.677 86 HA PHE 11 HA PHE 11 -4.922 3.075 -0.708 87 HB2 PHE 11 HB2 PHE 11 -6.413 1.775 0.922 88 HB3 PHE 11 HB1 PHE 11 -5.084 0.629 1.034 89 HD1 PHE 11 HD1 PHE 11 -2.771 2.553 0.973 90 HD2 PHE 11 HD2 PHE 11 -6.476 2.664 3.066 91 HE1 PHE 11 HE1 PHE 11 -1.736 3.930 2.725 92 HE2 PHE 11 HE2 PHE 11 -5.445 4.048 4.820 93 HZ PHE 11 HZ PHE 11 -3.072 4.682 4.650 94 H THR 12 HN THR 12 -2.738 3.018 -1.821 95 HA THR 12 HA THR 12 -1.137 0.792 -0.807 96 HB THR 12 HB THR 12 -1.428 0.452 -3.208 97 HG1 THR 12 HG1 THR 12 1.172 1.270 -3.354 98 HG21 THR 12 HG21 THR 12 -0.498 2.041 -4.840 99 HG22 THR 12 HG22 THR 12 -0.185 3.186 -3.536 100 HG23 THR 12 HG23 THR 12 -1.842 2.738 -3.936 101 H SER 13 HN SER 13 0.366 1.478 0.550 102 HA SER 13 HA SER 13 1.181 4.296 0.400 103 HB2 SER 13 HB2 SER 13 1.782 3.991 2.834 104 HB3 SER 13 HB1 SER 13 0.062 3.864 2.473 105 HG SER 13 HG SER 13 1.582 1.524 2.424 106 H CYS 14 HN CYS 14 3.251 4.668 -0.232 107 HA CYS 14 HA CYS 14 5.230 2.552 0.268 108 HB2 CYS 14 HB2 CYS 14 4.482 2.534 -2.123 109 HB3 CYS 14 HB1 CYS 14 5.060 4.191 -2.273 110 H LYS 15 HN LYS 15 6.969 3.252 1.281 111 HA LYS 15 HA LYS 15 7.214 5.881 2.221 112 HB2 LYS 15 HB2 LYS 15 8.222 3.970 3.385 113 HB3 LYS 15 HB1 LYS 15 9.341 3.737 2.045 114 HG2 LYS 15 HG2 LYS 15 10.497 4.869 3.799 115 HG3 LYS 15 HG1 LYS 15 10.244 6.013 2.483 116 HD2 LYS 15 HD2 LYS 15 8.070 6.604 3.830 117 HD3 LYS 15 HD1 LYS 15 8.972 5.908 5.178 118 HE2 LYS 15 HE2 LYS 15 9.408 8.236 5.203 119 HE3 LYS 15 HE1 LYS 15 10.859 7.460 4.571 120 HZ1 LYS 15 HZ1 LYS 15 10.133 8.018 2.328 121 HZ2 LYS 15 HZ2 LYS 15 10.274 9.415 3.275 122 HZ3 LYS 15 HZ3 LYS 15 8.742 8.768 2.942 123 H21 OCA 101 HA1 OCT 1 7.656 -3.443 1.479 124 H22 OCA 101 HA2 OCT 1 7.590 -1.682 1.483 125 H31 OCA 101 HB1 OCT 1 9.245 -3.526 3.099 126 H32 OCA 101 HB2 OCT 1 10.002 -2.017 2.581 127 H41 OCA 101 HC1 OCT 1 7.757 -0.961 3.438 128 H42 OCA 101 HC2 OCT 1 7.663 -2.450 4.380 129 H51 OCA 101 HD1 OCT 1 8.828 -1.204 5.872 130 H52 OCA 101 HD2 OCT 1 10.192 -1.777 4.910 131 H61 OCA 101 HE1 OCT 1 8.911 0.667 3.906 132 H62 OCA 101 HE2 OCT 1 9.694 0.831 5.480 133 H71 OCA 101 HF1 OCT 1 11.770 -0.081 4.536 134 H72 OCA 101 HF2 OCT 1 10.982 -0.218 2.959 135 H81 OCA 101 HG1 OCT 1 11.315 2.370 4.456 136 H82 OCA 101 HG2 OCT 1 10.744 2.153 2.800 137 H83 OCA 101 HG3 OCT 1 12.423 1.793 3.210 Start of MODEL 11 1 HA PRO 2 HA PRO 2 8.989 0.276 1.240 2 HB2 PRO 2 HB2 PRO 2 9.112 1.835 -0.909 3 HB3 PRO 2 HB1 PRO 2 10.552 1.002 -0.312 4 HG2 PRO 2 HG2 PRO 2 8.831 0.365 -2.655 5 HG3 PRO 2 HG1 PRO 2 10.581 0.169 -2.459 6 HD2 PRO 2 HD2 PRO 2 8.620 -1.836 -2.165 7 HD3 PRO 2 HD1 PRO 2 10.327 -1.951 -1.695 8 H CYS 3 HN CYS 3 6.907 -1.302 -0.949 9 HA CYS 3 HA CYS 3 4.806 0.689 -0.411 10 HB2 CYS 3 HB2 CYS 3 5.116 -1.075 -2.847 11 HB3 CYS 3 HB1 CYS 3 3.749 -0.012 -2.535 12 H LYS 4 HN LYS 4 3.241 -0.074 0.877 13 HA LYS 4 HA LYS 4 2.766 -2.984 0.877 14 HB2 LYS 4 HB2 LYS 4 3.776 -2.046 3.001 15 HB3 LYS 4 HB1 LYS 4 2.299 -1.113 3.208 16 HG2 LYS 4 HG2 LYS 4 2.240 -3.114 4.559 17 HG3 LYS 4 HG1 LYS 4 1.003 -3.179 3.303 18 HD2 LYS 4 HD2 LYS 4 2.431 -4.624 1.954 19 HD3 LYS 4 HD1 LYS 4 3.698 -4.533 3.180 20 HE2 LYS 4 HE2 LYS 4 2.176 -5.569 4.802 21 HE3 LYS 4 HE1 LYS 4 0.942 -5.693 3.551 22 HZ1 LYS 4 HZ1 LYS 4 2.197 -7.764 3.907 23 HZ2 LYS 4 HZ2 LYS 4 3.614 -6.985 3.394 24 HZ3 LYS 4 HZ3 LYS 4 2.319 -7.192 2.321 25 H ASN 5 HN ASN 5 0.918 -3.367 -0.174 26 HA ASN 5 HA ASN 5 -1.317 -1.498 0.257 27 HB2 ASN 5 HB2 ASN 5 -1.028 -3.610 -1.893 28 HB3 ASN 5 HB1 ASN 5 -2.287 -2.386 -1.787 29 HD21 ASN 5 HD21 ASN 5 -1.829 -0.277 -2.393 30 HD22 ASN 5 HD22 ASN 5 -0.390 0.133 -3.261 31 HA O6H 6 HA MSA 6 -2.724 -5.015 2.633 32 HB1 O6H 6 HB1 MSA 6 -4.388 -4.328 4.282 33 HB2 O6H 6 HB2 MSA 6 -4.502 -2.740 3.531 34 HF11 O6H 6 HF11 MSA 6 -4.079 -1.191 3.392 35 HF12 O6H 6 HF12 MSA 6 -2.656 -0.283 3.081 36 HF13 O6H 6 HF13 MSA 6 -3.621 0.079 4.455 37 HF23 O6H 6 HF23 MSA 6 -3.196 -5.659 4.866 38 HF22 O6H 6 HF22 MSA 6 -2.348 -5.861 6.347 39 HF21 O6H 6 HF21 MSA 6 -1.510 -5.990 4.854 40 HE1 O6H 6 HE1 MSA 6 -1.189 -0.184 5.525 41 HE2 O6H 6 HE2 MSA 6 -0.377 -4.172 6.807 42 HH2 O6H 6 HH2 MSA 6 0.555 -0.545 7.060 43 HH3 O6H 6 HH3 MSA 6 1.392 -2.034 6.871 44 HH1 O6H 6 HH1 MSA 6 0.283 -1.831 8.166 45 HN O6H 6 HN MSA 6 -2.523 -2.267 1.986 46 H PHE 7 HN PHE 7 -4.711 -2.823 0.757 47 HA PHE 7 HA PHE 7 -6.773 -4.908 0.554 48 HB2 PHE 7 HB2 PHE 7 -7.172 -1.978 -0.031 49 HB3 PHE 7 HB1 PHE 7 -8.401 -3.202 0.270 50 HD1 PHE 7 HD1 PHE 7 -6.776 -0.493 1.646 51 HD2 PHE 7 HD2 PHE 7 -8.065 -4.416 2.657 52 HE1 PHE 7 HE1 PHE 7 -6.766 0.127 4.027 53 HE2 PHE 7 HE2 PHE 7 -8.058 -3.806 5.041 54 HZ PHE 7 HZ PHE 7 -7.397 -1.536 5.727 55 H DTR 8 HN DTR 8 -4.507 -3.074 -1.258 56 HA DTR 8 HA DTR 8 -5.751 -4.021 -3.753 57 HB2 DTR 8 HB2 DTR 8 -2.816 -3.999 -3.127 58 HB3 DTR 8 HB1 DTR 8 -3.862 -5.415 -3.129 59 HD1 DTR 8 HD1 DTR 8 -4.737 -6.287 -5.524 60 HE1 DTR 8 HE1 DTR 8 -3.795 -5.979 -7.901 61 HZ2 DTR 8 HZ2 DTR 8 -1.951 -4.278 -9.208 62 HH2 DTR 8 HH2 DTR 8 -0.438 -2.404 -8.732 63 HZ3 DTR 8 HZ3 DTR 8 -0.254 -1.469 -6.483 64 HE3 DTR 8 HE3 DTR 8 -1.573 -2.375 -4.618 65 H LYS 9 HN LYS 9 -6.226 -2.300 -5.128 66 HA LYS 9 HA LYS 9 -4.141 -0.320 -5.564 67 HB2 LYS 9 HB2 LYS 9 -6.737 -0.707 -7.064 68 HB3 LYS 9 HB1 LYS 9 -5.339 0.214 -7.594 69 HG2 LYS 9 HG2 LYS 9 -4.043 -1.763 -7.872 70 HG3 LYS 9 HG1 LYS 9 -5.295 -2.752 -7.118 71 HD2 LYS 9 HD2 LYS 9 -6.825 -2.184 -8.958 72 HD3 LYS 9 HD1 LYS 9 -5.545 -1.238 -9.718 73 HE2 LYS 9 HE2 LYS 9 -4.181 -3.227 -9.972 74 HE3 LYS 9 HE1 LYS 9 -5.388 -4.190 -9.119 75 HZ1 LYS 9 HZ1 LYS 9 -5.824 -2.794 -11.709 76 HZ2 LYS 9 HZ2 LYS 9 -6.957 -3.760 -10.891 77 HZ3 LYS 9 HZ3 LYS 9 -5.545 -4.456 -11.519 78 H THR 10 HN THR 10 -6.773 -0.571 -3.615 79 HA THR 10 HA THR 10 -7.884 2.055 -3.952 80 HB THR 10 HB THR 10 -8.271 0.262 -1.558 81 HG1 THR 10 HG1 THR 10 -9.371 0.090 -4.183 82 HG21 THR 10 HG21 THR 10 -10.503 1.289 -1.534 83 HG22 THR 10 HG22 THR 10 -10.074 2.257 -2.944 84 HG23 THR 10 HG23 THR 10 -9.236 2.510 -1.413 85 H PHE 11 HN PHE 11 -5.636 0.498 -1.704 86 HA PHE 11 HA PHE 11 -5.188 3.105 -0.444 87 HB2 PHE 11 HB2 PHE 11 -5.912 1.158 0.993 88 HB3 PHE 11 HB1 PHE 11 -4.361 0.408 0.636 89 HD1 PHE 11 HD1 PHE 11 -6.125 2.668 2.743 90 HD2 PHE 11 HD2 PHE 11 -2.243 1.711 1.281 91 HE1 PHE 11 HE1 PHE 11 -5.118 3.898 4.620 92 HE2 PHE 11 HE2 PHE 11 -1.232 2.936 3.159 93 HZ PHE 11 HZ PHE 11 -2.669 4.031 4.829 94 H THR 12 HN THR 12 -3.009 4.065 -0.985 95 HA THR 12 HA THR 12 -0.992 2.125 -1.852 96 HB THR 12 HB THR 12 -1.469 4.850 -3.088 97 HG1 THR 12 HG1 THR 12 -2.688 2.548 -3.543 98 HG21 THR 12 HG21 THR 12 0.895 4.180 -3.095 99 HG22 THR 12 HG22 THR 12 0.220 4.167 -4.723 100 HG23 THR 12 HG23 THR 12 0.459 2.650 -3.857 101 H SER 13 HN SER 13 0.544 2.165 -0.334 102 HA SER 13 HA SER 13 1.452 4.786 0.621 103 HB2 SER 13 HB2 SER 13 0.152 3.607 2.384 104 HB3 SER 13 HB1 SER 13 1.303 2.273 2.302 105 HG SER 13 HG SER 13 1.503 4.348 3.820 106 H CYS 14 HN CYS 14 3.416 5.056 -0.317 107 HA CYS 14 HA CYS 14 5.287 2.787 -0.205 108 HB2 CYS 14 HB2 CYS 14 5.069 4.966 -2.293 109 HB3 CYS 14 HB1 CYS 14 6.405 3.824 -2.192 110 H LYS 15 HN LYS 15 7.044 3.102 0.950 111 HA LYS 15 HA LYS 15 7.885 5.863 1.533 112 HB2 LYS 15 HB2 LYS 15 6.834 4.816 3.520 113 HB3 LYS 15 HB1 LYS 15 7.998 3.501 3.424 114 HG2 LYS 15 HG2 LYS 15 9.817 5.098 3.799 115 HG3 LYS 15 HG1 LYS 15 8.635 6.399 3.933 116 HD2 LYS 15 HD2 LYS 15 7.617 5.252 5.854 117 HD3 LYS 15 HD1 LYS 15 8.841 3.984 5.729 118 HE2 LYS 15 HE2 LYS 15 9.355 6.909 6.271 119 HE3 LYS 15 HE1 LYS 15 9.422 5.607 7.459 120 HZ1 LYS 15 HZ1 LYS 15 11.625 6.171 6.693 121 HZ2 LYS 15 HZ2 LYS 15 11.181 5.894 5.081 122 HZ3 LYS 15 HZ3 LYS 15 11.225 4.605 6.182 123 H21 OCA 101 HA1 OCT 1 9.135 -2.547 2.824 124 H22 OCA 101 HA2 OCT 1 8.933 -0.893 2.250 125 H31 OCA 101 HB1 OCT 1 6.895 -2.980 2.787 126 H32 OCA 101 HB2 OCT 1 6.599 -1.883 1.437 127 H41 OCA 101 HC1 OCT 1 7.495 -0.351 3.662 128 H42 OCA 101 HC2 OCT 1 5.932 -0.300 2.842 129 H51 OCA 101 HD1 OCT 1 5.045 -1.995 4.270 130 H52 OCA 101 HD2 OCT 1 6.633 -2.322 4.960 131 H61 OCA 101 HE1 OCT 1 5.387 0.391 5.222 132 H62 OCA 101 HE2 OCT 1 4.933 -0.916 6.313 133 H71 OCA 101 HF1 OCT 1 7.482 -1.175 6.689 134 H72 OCA 101 HF2 OCT 1 6.634 0.158 7.477 135 H81 OCA 101 HG1 OCT 1 7.537 0.970 4.881 136 H82 OCA 101 HG2 OCT 1 8.879 0.301 5.809 137 H83 OCA 101 HG3 OCT 1 7.934 1.639 6.464 Start of MODEL 12 1 HA PRO 2 HA PRO 2 9.123 -0.299 0.920 2 HB2 PRO 2 HB2 PRO 2 9.046 2.068 -0.309 3 HB3 PRO 2 HB1 PRO 2 10.534 1.115 -0.261 4 HG2 PRO 2 HG2 PRO 2 8.684 1.604 -2.518 5 HG3 PRO 2 HG1 PRO 2 10.414 1.233 -2.540 6 HD2 PRO 2 HD2 PRO 2 8.214 -0.570 -2.935 7 HD3 PRO 2 HD1 PRO 2 9.949 -0.947 -2.936 8 H CYS 3 HN CYS 3 6.792 -1.181 -1.224 9 HA CYS 3 HA CYS 3 4.802 0.735 -0.187 10 HB2 CYS 3 HB2 CYS 3 4.531 -1.022 -2.632 11 HB3 CYS 3 HB1 CYS 3 3.506 0.329 -2.166 12 H LYS 4 HN LYS 4 3.360 -0.062 1.240 13 HA LYS 4 HA LYS 4 2.735 -2.938 1.070 14 HB2 LYS 4 HB2 LYS 4 3.763 -2.352 3.228 15 HB3 LYS 4 HB1 LYS 4 2.516 -1.153 3.504 16 HG2 LYS 4 HG2 LYS 4 2.158 -3.262 4.742 17 HG3 LYS 4 HG1 LYS 4 0.833 -2.856 3.652 18 HD2 LYS 4 HD2 LYS 4 1.298 -5.207 3.461 19 HD3 LYS 4 HD1 LYS 4 1.807 -4.408 1.972 20 HE2 LYS 4 HE2 LYS 4 3.540 -5.907 2.493 21 HE3 LYS 4 HE1 LYS 4 4.133 -4.325 2.994 22 HZ1 LYS 4 HZ1 LYS 4 3.044 -6.467 4.735 23 HZ2 LYS 4 HZ2 LYS 4 3.371 -4.899 5.281 24 HZ3 LYS 4 HZ3 LYS 4 4.636 -5.874 4.704 25 H ASN 5 HN ASN 5 0.910 -3.180 0.003 26 HA ASN 5 HA ASN 5 -1.240 -1.246 0.529 27 HB2 ASN 5 HB2 ASN 5 -0.817 -3.018 -1.888 28 HB3 ASN 5 HB1 ASN 5 -2.146 -1.882 -1.675 29 HD21 ASN 5 HD21 ASN 5 0.028 -2.040 -3.683 30 HD22 ASN 5 HD22 ASN 5 0.788 -0.490 -3.649 31 HA O6H 6 HA MSA 6 -2.689 -4.914 2.537 32 HB1 O6H 6 HB1 MSA 6 -4.396 -4.404 4.211 33 HB2 O6H 6 HB2 MSA 6 -4.578 -2.783 3.548 34 HF11 O6H 6 HF11 MSA 6 -2.750 -5.706 4.241 35 HF12 O6H 6 HF12 MSA 6 -2.048 -6.046 5.771 36 HF13 O6H 6 HF13 MSA 6 -1.044 -5.818 4.398 37 HF23 O6H 6 HF23 MSA 6 -4.141 -1.136 3.457 38 HF22 O6H 6 HF22 MSA 6 -3.229 0.172 4.096 39 HF21 O6H 6 HF21 MSA 6 -4.473 -0.549 5.037 40 HE1 O6H 6 HE1 MSA 6 -0.127 -4.187 6.428 41 HE2 O6H 6 HE2 MSA 6 -1.619 -0.217 5.975 42 HH2 O6H 6 HH2 MSA 6 1.115 -1.150 6.632 43 HH3 O6H 6 HH3 MSA 6 0.795 -2.404 7.761 44 HH1 O6H 6 HH1 MSA 6 -0.027 -0.901 7.888 45 HN O6H 6 HN MSA 6 -2.648 -2.139 2.021 46 H PHE 7 HN PHE 7 -4.806 -2.783 0.725 47 HA PHE 7 HA PHE 7 -6.682 -5.023 0.380 48 HB2 PHE 7 HB2 PHE 7 -7.419 -2.202 -0.293 49 HB3 PHE 7 HB1 PHE 7 -8.447 -3.524 0.246 50 HD1 PHE 7 HD1 PHE 7 -7.802 -4.382 2.727 51 HD2 PHE 7 HD2 PHE 7 -7.077 -0.489 1.164 52 HE1 PHE 7 HE1 PHE 7 -7.718 -3.478 5.015 53 HE2 PHE 7 HE2 PHE 7 -6.990 0.419 3.442 54 HZ PHE 7 HZ PHE 7 -7.311 -1.076 5.376 55 H DTR 8 HN DTR 8 -4.524 -2.904 -1.236 56 HA DTR 8 HA DTR 8 -5.454 -3.969 -3.819 57 HB2 DTR 8 HB2 DTR 8 -2.597 -3.579 -2.987 58 HB3 DTR 8 HB1 DTR 8 -3.456 -5.115 -3.027 59 HD1 DTR 8 HD1 DTR 8 -3.894 -6.222 -5.395 60 HE1 DTR 8 HE1 DTR 8 -2.912 -5.797 -7.737 61 HZ2 DTR 8 HZ2 DTR 8 -1.418 -3.794 -9.046 62 HH2 DTR 8 HH2 DTR 8 -0.368 -1.625 -8.598 63 HZ3 DTR 8 HZ3 DTR 8 -0.509 -0.591 -6.393 64 HE3 DTR 8 HE3 DTR 8 -1.697 -1.688 -4.543 65 H LYS 9 HN LYS 9 -6.153 -2.244 -5.088 66 HA LYS 9 HA LYS 9 -4.194 -0.132 -5.524 67 HB2 LYS 9 HB2 LYS 9 -6.746 -0.665 -7.053 68 HB3 LYS 9 HB1 LYS 9 -5.358 0.281 -7.579 69 HG2 LYS 9 HG2 LYS 9 -4.003 -1.682 -7.751 70 HG3 LYS 9 HG1 LYS 9 -5.274 -2.680 -7.042 71 HD2 LYS 9 HD2 LYS 9 -6.721 -2.170 -8.971 72 HD3 LYS 9 HD1 LYS 9 -5.414 -1.221 -9.683 73 HE2 LYS 9 HE2 LYS 9 -4.011 -3.196 -9.802 74 HE3 LYS 9 HE1 LYS 9 -5.259 -4.156 -9.009 75 HZ1 LYS 9 HZ1 LYS 9 -5.240 -4.461 -11.424 76 HZ2 LYS 9 HZ2 LYS 9 -5.558 -2.811 -11.644 77 HZ3 LYS 9 HZ3 LYS 9 -6.707 -3.804 -10.890 78 H THR 10 HN THR 10 -6.892 -0.600 -3.666 79 HA THR 10 HA THR 10 -8.047 2.017 -3.843 80 HB THR 10 HB THR 10 -8.384 0.077 -1.562 81 HG1 THR 10 HG1 THR 10 -10.032 0.089 -3.878 82 HG21 THR 10 HG21 THR 10 -10.630 1.062 -1.448 83 HG22 THR 10 HG22 THR 10 -10.229 2.126 -2.796 84 HG23 THR 10 HG23 THR 10 -9.376 2.289 -1.261 85 H PHE 11 HN PHE 11 -5.476 0.534 -2.009 86 HA PHE 11 HA PHE 11 -5.159 3.031 -0.501 87 HB2 PHE 11 HB2 PHE 11 -6.035 1.170 0.912 88 HB3 PHE 11 HB1 PHE 11 -4.566 0.264 0.562 89 HD1 PHE 11 HD1 PHE 11 -6.032 3.008 2.446 90 HD2 PHE 11 HD2 PHE 11 -2.417 0.976 1.485 91 HE1 PHE 11 HE1 PHE 11 -4.922 4.097 4.350 92 HE2 PHE 11 HE2 PHE 11 -1.299 2.063 3.390 93 HZ PHE 11 HZ PHE 11 -2.554 3.624 4.830 94 H THR 12 HN THR 12 -2.971 3.931 -1.104 95 HA THR 12 HA THR 12 -0.973 1.886 -1.768 96 HB THR 12 HB THR 12 -1.436 4.462 -3.289 97 HG1 THR 12 HG1 THR 12 -2.295 1.835 -3.619 98 HG21 THR 12 HG21 THR 12 0.931 3.849 -3.217 99 HG22 THR 12 HG22 THR 12 0.269 3.597 -4.832 100 HG23 THR 12 HG23 THR 12 0.535 2.219 -3.764 101 H SER 13 HN SER 13 0.577 2.046 -0.265 102 HA SER 13 HA SER 13 1.526 4.746 0.427 103 HB2 SER 13 HB2 SER 13 1.279 2.359 2.261 104 HB3 SER 13 HB1 SER 13 2.113 3.853 2.684 105 HG SER 13 HG SER 13 -0.403 4.264 1.703 106 H CYS 14 HN CYS 14 3.461 4.975 -0.579 107 HA CYS 14 HA CYS 14 5.354 2.719 -0.414 108 HB2 CYS 14 HB2 CYS 14 5.162 4.933 -2.468 109 HB3 CYS 14 HB1 CYS 14 6.470 3.757 -2.396 110 H LYS 15 HN LYS 15 6.740 3.058 1.186 111 HA LYS 15 HA LYS 15 8.451 5.295 1.252 112 HB2 LYS 15 HB2 LYS 15 7.708 6.119 3.546 113 HB3 LYS 15 HB1 LYS 15 6.726 6.598 2.170 114 HG2 LYS 15 HG2 LYS 15 5.201 4.668 2.747 115 HG3 LYS 15 HG1 LYS 15 6.108 4.524 4.254 116 HD2 LYS 15 HD2 LYS 15 4.263 5.861 4.809 117 HD3 LYS 15 HD1 LYS 15 5.587 7.005 4.598 118 HE2 LYS 15 HE2 LYS 15 3.540 6.342 2.482 119 HE3 LYS 15 HE1 LYS 15 3.440 7.727 3.564 120 HZ1 LYS 15 HZ1 LYS 15 5.571 8.505 2.641 121 HZ2 LYS 15 HZ2 LYS 15 4.349 8.409 1.468 122 HZ3 LYS 15 HZ3 LYS 15 5.552 7.219 1.540 123 H21 OCA 101 HA1 OCT 1 9.863 -3.464 0.956 124 H22 OCA 101 HA2 OCT 1 9.645 -1.735 1.219 125 H31 OCA 101 HB1 OCT 1 7.237 -2.006 1.226 126 H32 OCA 101 HB2 OCT 1 7.406 -3.723 0.848 127 H41 OCA 101 HC1 OCT 1 7.383 -4.092 3.048 128 H42 OCA 101 HC2 OCT 1 8.992 -3.371 3.094 129 H51 OCA 101 HD1 OCT 1 8.076 -1.922 4.538 130 H52 OCA 101 HD2 OCT 1 7.396 -1.163 3.096 131 H61 OCA 101 HE1 OCT 1 5.302 -1.885 3.540 132 H62 OCA 101 HE2 OCT 1 5.858 -3.428 4.189 133 H71 OCA 101 HF1 OCT 1 6.030 -0.785 5.640 134 H72 OCA 101 HF2 OCT 1 4.767 -1.992 5.893 135 H81 OCA 101 HG1 OCT 1 6.234 -2.457 7.604 136 H82 OCA 101 HG2 OCT 1 7.656 -2.089 6.625 137 H83 OCA 101 HG3 OCT 1 6.762 -3.586 6.357 Start of MODEL 13 1 HA PRO 2 HA PRO 2 9.065 -0.301 -0.254 2 HB2 PRO 2 HB2 PRO 2 8.055 -2.622 0.931 3 HB3 PRO 2 HB1 PRO 2 9.687 -2.420 0.289 4 HG2 PRO 2 HG2 PRO 2 8.911 -2.761 3.007 5 HG3 PRO 2 HG1 PRO 2 10.538 -2.476 2.376 6 HD2 PRO 2 HD2 PRO 2 8.629 -0.577 3.603 7 HD3 PRO 2 HD1 PRO 2 10.401 -0.500 3.513 8 H CYS 3 HN CYS 3 6.781 -1.367 -0.898 9 HA CYS 3 HA CYS 3 4.784 0.340 0.418 10 HB2 CYS 3 HB2 CYS 3 4.791 -0.686 -2.429 11 HB3 CYS 3 HB1 CYS 3 3.671 0.482 -1.734 12 H LYS 4 HN LYS 4 3.181 -0.674 1.461 13 HA LYS 4 HA LYS 4 2.612 -3.482 0.786 14 HB2 LYS 4 HB2 LYS 4 1.301 -2.937 3.176 15 HB3 LYS 4 HB1 LYS 4 2.794 -3.835 3.007 16 HG2 LYS 4 HG2 LYS 4 2.857 -0.857 3.264 17 HG3 LYS 4 HG1 LYS 4 2.643 -1.871 4.694 18 HD2 LYS 4 HD2 LYS 4 4.725 -3.075 4.102 19 HD3 LYS 4 HD1 LYS 4 4.941 -1.979 2.736 20 HE2 LYS 4 HE2 LYS 4 6.300 -1.320 4.667 21 HE3 LYS 4 HE1 LYS 4 5.111 -0.087 4.246 22 HZ1 LYS 4 HZ1 LYS 4 5.354 -0.604 6.678 23 HZ2 LYS 4 HZ2 LYS 4 4.637 -2.111 6.366 24 HZ3 LYS 4 HZ3 LYS 4 3.773 -0.679 6.076 25 H ASN 5 HN ASN 5 0.741 -3.831 -0.263 26 HA ASN 5 HA ASN 5 -1.413 -1.857 0.141 27 HB2 ASN 5 HB2 ASN 5 -0.921 -3.829 -2.105 28 HB3 ASN 5 HB1 ASN 5 -2.402 -2.897 -1.943 29 HD21 ASN 5 HD21 ASN 5 0.619 -1.440 -1.063 30 HD22 ASN 5 HD22 ASN 5 0.747 -0.405 -2.438 31 HA O6H 6 HA MSA 6 -2.939 -5.372 2.412 32 HB1 O6H 6 HB1 MSA 6 -4.688 -4.646 4.024 33 HB2 O6H 6 HB2 MSA 6 -4.556 -3.013 3.376 34 HF11 O6H 6 HF11 MSA 6 -2.112 -6.786 4.921 35 HF12 O6H 6 HF12 MSA 6 -3.644 -6.172 4.451 36 HF13 O6H 6 HF13 MSA 6 -3.292 -6.420 6.113 37 HF23 O6H 6 HF23 MSA 6 -3.458 -1.581 2.929 38 HF22 O6H 6 HF22 MSA 6 -2.199 -0.547 3.468 39 HF21 O6H 6 HF21 MSA 6 -3.665 -0.648 4.357 40 HE1 O6H 6 HE1 MSA 6 -0.864 -5.186 6.752 41 HE2 O6H 6 HE2 MSA 6 -0.944 -1.086 5.578 42 HH2 O6H 6 HH2 MSA 6 0.027 -2.727 8.222 43 HH3 O6H 6 HH3 MSA 6 1.111 -3.560 7.181 44 HH1 O6H 6 HH1 MSA 6 0.839 -1.879 6.969 45 HN O6H 6 HN MSA 6 -2.710 -2.623 1.801 46 H PHE 7 HN PHE 7 -4.940 -3.158 0.583 47 HA PHE 7 HA PHE 7 -6.963 -5.276 0.284 48 HB2 PHE 7 HB2 PHE 7 -7.668 -2.463 -0.361 49 HB3 PHE 7 HB1 PHE 7 -8.633 -3.714 0.417 50 HD1 PHE 7 HD1 PHE 7 -6.737 -0.761 0.892 51 HD2 PHE 7 HD2 PHE 7 -7.978 -4.336 2.844 52 HE1 PHE 7 HE1 PHE 7 -6.244 0.262 3.073 53 HE2 PHE 7 HE2 PHE 7 -7.487 -3.317 5.029 54 HZ PHE 7 HZ PHE 7 -6.596 -1.023 5.141 55 H DTR 8 HN DTR 8 -4.697 -3.336 -1.343 56 HA DTR 8 HA DTR 8 -6.005 -3.802 -3.927 57 HB2 DTR 8 HB2 DTR 8 -3.090 -4.216 -3.334 58 HB3 DTR 8 HB1 DTR 8 -4.285 -5.452 -3.724 59 HD1 DTR 8 HD1 DTR 8 -1.682 -3.456 -5.342 60 HE1 DTR 8 HE1 DTR 8 -1.976 -3.429 -7.905 61 HZ2 DTR 8 HZ2 DTR 8 -3.972 -4.093 -9.785 62 HH2 DTR 8 HH2 DTR 8 -6.263 -4.975 -9.879 63 HZ3 DTR 8 HZ3 DTR 8 -7.472 -5.566 -7.848 64 HE3 DTR 8 HE3 DTR 8 -6.443 -5.300 -5.633 65 H LYS 9 HN LYS 9 -6.234 -1.883 -5.078 66 HA LYS 9 HA LYS 9 -4.032 0.002 -5.020 67 HB2 LYS 9 HB2 LYS 9 -5.017 -0.838 -7.168 68 HB3 LYS 9 HB1 LYS 9 -6.501 0.015 -6.766 69 HG2 LYS 9 HG2 LYS 9 -5.173 1.301 -8.333 70 HG3 LYS 9 HG1 LYS 9 -5.289 2.140 -6.786 71 HD2 LYS 9 HD2 LYS 9 -3.023 2.304 -7.589 72 HD3 LYS 9 HD1 LYS 9 -3.054 1.240 -6.182 73 HE2 LYS 9 HE2 LYS 9 -2.975 -0.712 -7.620 74 HE3 LYS 9 HE1 LYS 9 -3.047 0.316 -9.054 75 HZ1 LYS 9 HZ1 LYS 9 -0.834 0.112 -7.083 76 HZ2 LYS 9 HZ2 LYS 9 -0.925 1.336 -8.254 77 HZ3 LYS 9 HZ3 LYS 9 -0.793 -0.279 -8.731 78 H THR 10 HN THR 10 -6.703 -0.455 -3.248 79 HA THR 10 HA THR 10 -7.753 2.207 -3.152 80 HB THR 10 HB THR 10 -8.222 0.348 -0.887 81 HG1 THR 10 HG1 THR 10 -9.777 -0.744 -2.506 82 HG21 THR 10 HG21 THR 10 -10.546 1.012 -1.276 83 HG22 THR 10 HG22 THR 10 -10.062 1.870 -2.740 84 HG23 THR 10 HG23 THR 10 -9.499 2.428 -1.165 85 H PHE 11 HN PHE 11 -5.171 0.488 -1.567 86 HA PHE 11 HA PHE 11 -4.575 2.972 -0.106 87 HB2 PHE 11 HB2 PHE 11 -5.228 1.137 1.438 88 HB3 PHE 11 HB1 PHE 11 -3.888 0.176 0.817 89 HD1 PHE 11 HD1 PHE 11 -4.890 2.816 3.059 90 HD2 PHE 11 HD2 PHE 11 -1.545 0.926 1.232 91 HE1 PHE 11 HE1 PHE 11 -3.407 3.829 4.738 92 HE2 PHE 11 HE2 PHE 11 -0.053 1.934 2.910 93 HZ PHE 11 HZ PHE 11 -0.984 3.386 4.668 94 H THR 12 HN THR 12 -2.795 3.805 -1.564 95 HA THR 12 HA THR 12 -0.547 1.928 -1.742 96 HB THR 12 HB THR 12 -1.357 3.949 -3.846 97 HG1 THR 12 HG1 THR 12 -1.944 1.297 -3.430 98 HG21 THR 12 HG21 THR 12 0.449 2.959 -5.181 99 HG22 THR 12 HG22 THR 12 0.895 1.935 -3.817 100 HG23 THR 12 HG23 THR 12 1.073 3.685 -3.701 101 H SER 13 HN SER 13 0.990 2.668 -0.386 102 HA SER 13 HA SER 13 1.545 5.554 -0.461 103 HB2 SER 13 HB2 SER 13 1.892 3.661 1.874 104 HB3 SER 13 HB1 SER 13 2.392 5.353 1.859 105 HG SER 13 HG SER 13 -0.002 5.605 1.176 106 H CYS 14 HN CYS 14 3.308 5.776 -1.753 107 HA CYS 14 HA CYS 14 5.675 4.199 -1.012 108 HB2 CYS 14 HB2 CYS 14 4.850 5.013 -3.809 109 HB3 CYS 14 HB1 CYS 14 6.389 4.269 -3.387 110 H LYS 15 HN LYS 15 6.983 5.583 -0.025 111 HA LYS 15 HA LYS 15 7.369 8.247 -1.200 112 HB2 LYS 15 HB2 LYS 15 7.181 7.567 1.743 113 HB3 LYS 15 HB1 LYS 15 7.672 9.130 1.108 114 HG2 LYS 15 HG2 LYS 15 4.989 7.844 0.657 115 HG3 LYS 15 HG1 LYS 15 5.337 9.079 1.864 116 HD2 LYS 15 HD2 LYS 15 5.854 9.523 -1.066 117 HD3 LYS 15 HD1 LYS 15 4.279 9.835 -0.338 118 HE2 LYS 15 HE2 LYS 15 5.436 11.905 -0.385 119 HE3 LYS 15 HE1 LYS 15 5.446 11.360 1.287 120 HZ1 LYS 15 HZ1 LYS 15 7.707 10.688 1.087 121 HZ2 LYS 15 HZ2 LYS 15 7.597 12.269 0.488 122 HZ3 LYS 15 HZ3 LYS 15 7.714 10.963 -0.587 123 H21 OCA 101 HA1 OCT 1 9.518 1.162 -0.427 124 H22 OCA 101 HA2 OCT 1 10.404 2.623 0.001 125 H31 OCA 101 HB1 OCT 1 7.460 2.077 0.265 126 H32 OCA 101 HB2 OCT 1 8.260 3.355 -0.649 127 H41 OCA 101 HC1 OCT 1 8.573 3.213 2.325 128 H42 OCA 101 HC2 OCT 1 8.715 4.606 1.250 129 H51 OCA 101 HD1 OCT 1 6.656 5.103 2.012 130 H52 OCA 101 HD2 OCT 1 6.135 3.903 0.827 131 H61 OCA 101 HE1 OCT 1 5.614 2.365 2.411 132 H62 OCA 101 HE2 OCT 1 6.919 2.875 3.487 133 H71 OCA 101 HF1 OCT 1 4.328 4.357 3.032 134 H72 OCA 101 HF2 OCT 1 5.630 4.853 4.120 135 H81 OCA 101 HG1 OCT 1 3.670 3.687 5.195 136 H82 OCA 101 HG2 OCT 1 5.259 3.007 5.550 137 H83 OCA 101 HG3 OCT 1 4.205 2.221 4.374 Start of MODEL 14 1 HA PRO 2 HA PRO 2 8.770 -0.059 1.652 2 HB2 PRO 2 HB2 PRO 2 9.120 1.760 -0.275 3 HB3 PRO 2 HB1 PRO 2 10.489 0.876 0.410 4 HG2 PRO 2 HG2 PRO 2 9.059 0.445 -2.175 5 HG3 PRO 2 HG1 PRO 2 10.793 0.345 -1.823 6 HD2 PRO 2 HD2 PRO 2 9.071 -1.824 -2.001 7 HD3 PRO 2 HD1 PRO 2 10.639 -1.833 -1.172 8 H CYS 3 HN CYS 3 6.920 -1.442 -0.789 9 HA CYS 3 HA CYS 3 4.745 0.491 -0.301 10 HB2 CYS 3 HB2 CYS 3 5.182 -1.257 -2.734 11 HB3 CYS 3 HB1 CYS 3 3.796 -0.205 -2.473 12 H LYS 4 HN LYS 4 3.432 -0.384 1.188 13 HA LYS 4 HA LYS 4 2.818 -3.255 0.970 14 HB2 LYS 4 HB2 LYS 4 3.800 -2.277 3.152 15 HB3 LYS 4 HB1 LYS 4 2.216 -1.539 3.373 16 HG2 LYS 4 HG2 LYS 4 2.176 -3.536 4.610 17 HG3 LYS 4 HG1 LYS 4 1.241 -3.856 3.147 18 HD2 LYS 4 HD2 LYS 4 3.261 -4.893 2.144 19 HD3 LYS 4 HD1 LYS 4 4.097 -4.666 3.681 20 HE2 LYS 4 HE2 LYS 4 2.272 -6.023 4.757 21 HE3 LYS 4 HE1 LYS 4 1.687 -6.389 3.133 22 HZ1 LYS 4 HZ1 LYS 4 3.062 -8.171 3.736 23 HZ2 LYS 4 HZ2 LYS 4 4.266 -7.158 4.366 24 HZ3 LYS 4 HZ3 LYS 4 4.019 -7.234 2.690 25 H ASN 5 HN ASN 5 0.971 -3.525 -0.170 26 HA ASN 5 HA ASN 5 -1.207 -1.609 0.364 27 HB2 ASN 5 HB2 ASN 5 -0.996 -3.556 -1.941 28 HB3 ASN 5 HB1 ASN 5 -2.168 -2.256 -1.756 29 HD21 ASN 5 HD21 ASN 5 -1.547 -0.140 -2.182 30 HD22 ASN 5 HD22 ASN 5 -0.070 0.230 -3.001 31 HA O6H 6 HA MSA 6 -2.686 -5.241 2.483 32 HB1 O6H 6 HB1 MSA 6 -4.336 -4.639 4.171 33 HB2 O6H 6 HB2 MSA 6 -4.459 -3.017 3.498 34 HF11 O6H 6 HF11 MSA 6 -4.000 -1.450 3.378 35 HF12 O6H 6 HF12 MSA 6 -2.565 -0.542 3.127 36 HF13 O6H 6 HF13 MSA 6 -3.546 -0.229 4.499 37 HF23 O6H 6 HF23 MSA 6 -2.807 -6.138 6.082 38 HF22 O6H 6 HF22 MSA 6 -2.839 -6.033 4.368 39 HF21 O6H 6 HF21 MSA 6 -1.368 -6.389 5.180 40 HE1 O6H 6 HE1 MSA 6 -1.123 -0.554 5.573 41 HE2 O6H 6 HE2 MSA 6 -0.350 -4.590 6.722 42 HH2 O6H 6 HH2 MSA 6 0.809 -1.053 6.898 43 HH3 O6H 6 HH3 MSA 6 0.206 -2.039 8.168 44 HH1 O6H 6 HH1 MSA 6 1.359 -2.672 7.065 45 HN O6H 6 HN MSA 6 -2.491 -2.464 1.988 46 H PHE 7 HN PHE 7 -4.679 -2.959 0.716 47 HA PHE 7 HA PHE 7 -6.737 -5.035 0.422 48 HB2 PHE 7 HB2 PHE 7 -7.138 -2.058 0.130 49 HB3 PHE 7 HB1 PHE 7 -8.381 -3.300 0.251 50 HD1 PHE 7 HD1 PHE 7 -8.183 -4.792 2.459 51 HD2 PHE 7 HD2 PHE 7 -6.666 -0.840 2.010 52 HE1 PHE 7 HE1 PHE 7 -8.205 -4.504 4.905 53 HE2 PHE 7 HE2 PHE 7 -6.694 -0.545 4.450 54 HZ PHE 7 HZ PHE 7 -7.452 -2.382 5.901 55 H DTR 8 HN DTR 8 -4.523 -3.078 -1.343 56 HA DTR 8 HA DTR 8 -5.883 -3.831 -3.841 57 HB2 DTR 8 HB2 DTR 8 -2.959 -4.117 -3.237 58 HB3 DTR 8 HB1 DTR 8 -4.127 -5.392 -3.577 59 HD1 DTR 8 HD1 DTR 8 -5.191 -5.322 -6.170 60 HE1 DTR 8 HE1 DTR 8 -4.014 -4.695 -8.374 61 HZ2 DTR 8 HZ2 DTR 8 -1.710 -3.311 -9.185 62 HH2 DTR 8 HH2 DTR 8 0.224 -2.134 -8.240 63 HZ3 DTR 8 HZ3 DTR 8 0.490 -1.879 -5.825 64 HE3 DTR 8 HE3 DTR 8 -1.165 -2.814 -4.262 65 H LYS 9 HN LYS 9 -6.219 -2.081 -5.221 66 HA LYS 9 HA LYS 9 -4.142 -0.053 -5.413 67 HB2 LYS 9 HB2 LYS 9 -6.621 -0.612 -7.051 68 HB3 LYS 9 HB1 LYS 9 -5.541 0.736 -7.357 69 HG2 LYS 9 HG2 LYS 9 -4.538 -2.072 -7.319 70 HG3 LYS 9 HG1 LYS 9 -5.260 -1.357 -8.759 71 HD2 LYS 9 HD2 LYS 9 -2.996 -0.044 -7.280 72 HD3 LYS 9 HD1 LYS 9 -2.726 -1.232 -8.550 73 HE2 LYS 9 HE2 LYS 9 -2.557 0.909 -9.561 74 HE3 LYS 9 HE1 LYS 9 -4.096 0.222 -10.070 75 HZ1 LYS 9 HZ1 LYS 9 -3.899 2.056 -7.759 76 HZ2 LYS 9 HZ2 LYS 9 -5.276 1.649 -8.672 77 HZ3 LYS 9 HZ3 LYS 9 -4.072 2.636 -9.340 78 H THR 10 HN THR 10 -6.806 -0.470 -3.558 79 HA THR 10 HA THR 10 -7.905 2.175 -3.682 80 HB THR 10 HB THR 10 -9.089 1.401 -1.547 81 HG1 THR 10 HG1 THR 10 -8.202 -0.335 -0.724 82 HG21 THR 10 HG21 THR 10 -9.410 -0.216 -4.078 83 HG22 THR 10 HG22 THR 10 -10.146 1.354 -3.748 84 HG23 THR 10 HG23 THR 10 -10.613 -0.057 -2.798 85 H PHE 11 HN PHE 11 -5.479 0.537 -1.746 86 HA PHE 11 HA PHE 11 -5.065 3.035 -0.254 87 HB2 PHE 11 HB2 PHE 11 -5.730 0.989 1.074 88 HB3 PHE 11 HB1 PHE 11 -4.173 0.295 0.631 89 HD1 PHE 11 HD1 PHE 11 -5.921 2.530 2.826 90 HD2 PHE 11 HD2 PHE 11 -2.069 1.465 1.370 91 HE1 PHE 11 HE1 PHE 11 -4.887 3.686 4.735 92 HE2 PHE 11 HE2 PHE 11 -1.026 2.614 3.280 93 HZ PHE 11 HZ PHE 11 -2.436 3.726 4.963 94 H THR 12 HN THR 12 -3.156 4.077 -1.367 95 HA THR 12 HA THR 12 -1.006 2.215 -2.082 96 HB THR 12 HB THR 12 -1.487 4.971 -3.230 97 HG1 THR 12 HG1 THR 12 -3.119 3.897 -4.130 98 HG21 THR 12 HG21 THR 12 0.064 4.231 -4.977 99 HG22 THR 12 HG22 THR 12 0.258 2.684 -4.156 100 HG23 THR 12 HG23 THR 12 0.827 4.164 -3.389 101 H SER 13 HN SER 13 0.529 2.251 -0.548 102 HA SER 13 HA SER 13 1.441 4.879 0.388 103 HB2 SER 13 HB2 SER 13 1.967 3.736 2.596 104 HB3 SER 13 HB1 SER 13 0.257 3.994 2.246 105 HG SER 13 HG SER 13 1.573 1.573 1.606 106 H CYS 14 HN CYS 14 3.450 5.169 -0.447 107 HA CYS 14 HA CYS 14 5.341 2.922 -0.260 108 HB2 CYS 14 HB2 CYS 14 4.997 4.838 -2.575 109 HB3 CYS 14 HB1 CYS 14 6.382 3.766 -2.385 110 H LYS 15 HN LYS 15 6.983 3.433 1.015 111 HA LYS 15 HA LYS 15 8.211 6.034 0.843 112 HB2 LYS 15 HB2 LYS 15 8.102 6.500 3.256 113 HB3 LYS 15 HB1 LYS 15 6.512 6.501 2.517 114 HG2 LYS 15 HG2 LYS 15 7.595 4.108 3.975 115 HG3 LYS 15 HG1 LYS 15 6.749 5.414 4.802 116 HD2 LYS 15 HD2 LYS 15 5.650 3.672 2.595 117 HD3 LYS 15 HD1 LYS 15 5.216 3.602 4.302 118 HE2 LYS 15 HE2 LYS 15 4.735 5.923 2.435 119 HE3 LYS 15 HE1 LYS 15 3.519 4.785 3.012 120 HZ1 LYS 15 HZ1 LYS 15 3.937 5.562 5.273 121 HZ2 LYS 15 HZ2 LYS 15 3.443 6.833 4.264 122 HZ3 LYS 15 HZ3 LYS 15 5.076 6.680 4.693 123 H21 OCA 101 HA1 OCT 1 7.516 -1.443 2.035 124 H22 OCA 101 HA2 OCT 1 7.465 -3.174 2.363 125 H31 OCA 101 HB1 OCT 1 10.045 -2.696 2.912 126 H32 OCA 101 HB2 OCT 1 9.362 -1.117 3.312 127 H41 OCA 101 HC1 OCT 1 7.635 -3.055 4.410 128 H42 OCA 101 HC2 OCT 1 9.280 -3.550 4.815 129 H51 OCA 101 HD1 OCT 1 8.481 -0.699 5.186 130 H52 OCA 101 HD2 OCT 1 7.970 -1.901 6.372 131 H61 OCA 101 HE1 OCT 1 10.569 -2.551 6.144 132 H62 OCA 101 HE2 OCT 1 10.651 -0.823 5.801 133 H71 OCA 101 HF1 OCT 1 9.374 -2.073 8.231 134 H72 OCA 101 HF2 OCT 1 9.489 -0.342 7.891 135 H81 OCA 101 HG1 OCT 1 11.210 -1.352 9.485 136 H82 OCA 101 HG2 OCT 1 11.807 -0.326 8.181 137 H83 OCA 101 HG3 OCT 1 11.924 -2.080 8.045 Start of MODEL 15 1 HA PRO 2 HA PRO 2 8.720 0.121 1.455 2 HB2 PRO 2 HB2 PRO 2 8.890 2.080 -0.353 3 HB3 PRO 2 HB1 PRO 2 10.334 1.232 0.212 4 HG2 PRO 2 HG2 PRO 2 8.918 1.028 -2.380 5 HG3 PRO 2 HG1 PRO 2 10.625 0.751 -2.005 6 HD2 PRO 2 HD2 PRO 2 8.562 -1.205 -2.301 7 HD3 PRO 2 HD1 PRO 2 10.255 -1.474 -1.840 8 H CYS 3 HN CYS 3 6.846 -1.295 -0.862 9 HA CYS 3 HA CYS 3 4.587 0.525 -0.358 10 HB2 CYS 3 HB2 CYS 3 5.066 -1.134 -2.850 11 HB3 CYS 3 HB1 CYS 3 3.707 -0.051 -2.569 12 H LYS 4 HN LYS 4 2.959 -0.431 0.711 13 HA LYS 4 HA LYS 4 2.668 -3.354 0.499 14 HB2 LYS 4 HB2 LYS 4 3.728 -2.542 2.683 15 HB3 LYS 4 HB1 LYS 4 2.174 -1.807 3.040 16 HG2 LYS 4 HG2 LYS 4 2.279 -3.900 4.166 17 HG3 LYS 4 HG1 LYS 4 1.135 -4.063 2.831 18 HD2 LYS 4 HD2 LYS 4 2.821 -5.168 1.481 19 HD3 LYS 4 HD1 LYS 4 4.027 -4.930 2.747 20 HE2 LYS 4 HE2 LYS 4 3.277 -7.178 2.907 21 HE3 LYS 4 HE1 LYS 4 2.566 -6.298 4.257 22 HZ1 LYS 4 HZ1 LYS 4 0.873 -7.627 3.360 23 HZ2 LYS 4 HZ2 LYS 4 1.237 -7.191 1.763 24 HZ3 LYS 4 HZ3 LYS 4 0.538 -6.063 2.812 25 H ASN 5 HN ASN 5 0.720 -3.837 -0.314 26 HA ASN 5 HA ASN 5 -1.459 -1.896 0.145 27 HB2 ASN 5 HB2 ASN 5 -1.261 -4.030 -1.992 28 HB3 ASN 5 HB1 ASN 5 -2.509 -2.798 -1.861 29 HD21 ASN 5 HD21 ASN 5 -0.771 -0.624 -1.195 30 HD22 ASN 5 HD22 ASN 5 0.144 -0.256 -2.611 31 HA O6H 6 HA MSA 6 -3.018 -5.347 2.538 32 HB1 O6H 6 HB1 MSA 6 -4.603 -4.564 4.227 33 HB2 O6H 6 HB2 MSA 6 -4.577 -2.952 3.521 34 HF11 O6H 6 HF11 MSA 6 -3.620 -6.006 5.046 35 HF12 O6H 6 HF12 MSA 6 -2.388 -6.418 6.171 36 HF13 O6H 6 HF13 MSA 6 -2.050 -6.426 4.488 37 HF23 O6H 6 HF23 MSA 6 -2.963 -0.097 4.282 38 HF22 O6H 6 HF22 MSA 6 -2.846 -1.058 2.861 39 HF21 O6H 6 HF21 MSA 6 -4.200 -1.224 3.900 40 HE1 O6H 6 HE1 MSA 6 -0.564 -4.835 6.708 41 HE2 O6H 6 HE2 MSA 6 -1.035 -0.760 5.536 42 HH2 O6H 6 HH2 MSA 6 1.332 -2.997 6.938 43 HH3 O6H 6 HH3 MSA 6 0.242 -2.404 8.126 44 HH1 O6H 6 HH1 MSA 6 0.814 -1.360 6.888 45 HN O6H 6 HN MSA 6 -2.610 -2.614 1.933 46 H PHE 7 HN PHE 7 -4.838 -2.997 0.688 47 HA PHE 7 HA PHE 7 -7.115 -4.853 0.603 48 HB2 PHE 7 HB2 PHE 7 -7.229 -1.892 0.036 49 HB3 PHE 7 HB1 PHE 7 -8.572 -2.982 0.361 50 HD1 PHE 7 HD1 PHE 7 -8.111 -4.319 2.744 51 HD2 PHE 7 HD2 PHE 7 -6.820 -0.400 1.703 52 HE1 PHE 7 HE1 PHE 7 -7.987 -3.730 5.129 53 HE2 PHE 7 HE2 PHE 7 -6.696 0.197 4.086 54 HZ PHE 7 HZ PHE 7 -7.275 -1.471 5.801 55 H DTR 8 HN DTR 8 -4.736 -3.338 -1.334 56 HA DTR 8 HA DTR 8 -6.329 -3.831 -3.747 57 HB2 DTR 8 HB2 DTR 8 -3.461 -4.653 -3.392 58 HB3 DTR 8 HB1 DTR 8 -4.867 -5.709 -3.557 59 HD1 DTR 8 HD1 DTR 8 -6.298 -5.218 -5.990 60 HE1 DTR 8 HE1 DTR 8 -5.297 -4.885 -8.339 61 HZ2 DTR 8 HZ2 DTR 8 -2.832 -4.181 -9.459 62 HH2 DTR 8 HH2 DTR 8 -0.533 -3.630 -8.802 63 HZ3 DTR 8 HZ3 DTR 8 0.120 -3.543 -6.449 64 HE3 DTR 8 HE3 DTR 8 -1.505 -4.028 -4.665 65 H LYS 9 HN LYS 9 -6.337 -2.095 -5.184 66 HA LYS 9 HA LYS 9 -3.990 -0.359 -5.292 67 HB2 LYS 9 HB2 LYS 9 -6.400 -0.703 -7.065 68 HB3 LYS 9 HB1 LYS 9 -5.318 0.658 -7.248 69 HG2 LYS 9 HG2 LYS 9 -3.458 -0.891 -7.649 70 HG3 LYS 9 HG1 LYS 9 -4.606 -2.233 -7.570 71 HD2 LYS 9 HD2 LYS 9 -5.770 -1.489 -9.483 72 HD3 LYS 9 HD1 LYS 9 -4.989 0.091 -9.436 73 HE2 LYS 9 HE2 LYS 9 -3.593 -2.517 -10.012 74 HE3 LYS 9 HE1 LYS 9 -4.126 -1.366 -11.233 75 HZ1 LYS 9 HZ1 LYS 9 -1.813 -1.030 -10.795 76 HZ2 LYS 9 HZ2 LYS 9 -2.077 -0.897 -9.131 77 HZ3 LYS 9 HZ3 LYS 9 -2.662 0.300 -10.174 78 H THR 10 HN THR 10 -6.688 -0.499 -3.507 79 HA THR 10 HA THR 10 -7.636 2.203 -3.718 80 HB THR 10 HB THR 10 -8.233 0.483 -1.346 81 HG1 THR 10 HG1 THR 10 -9.539 0.058 -3.836 82 HG21 THR 10 HG21 THR 10 -9.917 2.222 -3.153 83 HG22 THR 10 HG22 THR 10 -9.294 2.675 -1.566 84 HG23 THR 10 HG23 THR 10 -10.489 1.386 -1.710 85 H PHE 11 HN PHE 11 -5.141 0.617 -1.948 86 HA PHE 11 HA PHE 11 -4.757 3.039 -0.324 87 HB2 PHE 11 HB2 PHE 11 -5.629 1.103 1.004 88 HB3 PHE 11 HB1 PHE 11 -4.161 0.228 0.595 89 HD1 PHE 11 HD1 PHE 11 -1.946 1.141 1.384 90 HD2 PHE 11 HD2 PHE 11 -5.680 2.635 2.778 91 HE1 PHE 11 HE1 PHE 11 -0.823 2.114 3.343 92 HE2 PHE 11 HE2 PHE 11 -4.558 3.618 4.736 93 HZ PHE 11 HZ PHE 11 -2.126 3.354 5.020 94 H THR 12 HN THR 12 -2.741 3.948 -1.367 95 HA THR 12 HA THR 12 -0.615 1.952 -1.692 96 HB THR 12 HB THR 12 -1.058 4.399 -3.417 97 HG1 THR 12 HG1 THR 12 -2.219 2.020 -3.522 98 HG21 THR 12 HG21 THR 12 0.732 3.450 -4.806 99 HG22 THR 12 HG22 THR 12 0.939 2.139 -3.644 100 HG23 THR 12 HG23 THR 12 1.304 3.801 -3.180 101 H SER 13 HN SER 13 0.738 2.288 -0.052 102 HA SER 13 HA SER 13 1.656 5.044 0.398 103 HB2 SER 13 HB2 SER 13 1.518 2.767 2.390 104 HB3 SER 13 HB1 SER 13 2.207 4.359 2.711 105 HG SER 13 HG SER 13 -0.010 5.083 1.933 106 H CYS 14 HN CYS 14 3.690 5.322 -0.377 107 HA CYS 14 HA CYS 14 5.590 3.108 -0.100 108 HB2 CYS 14 HB2 CYS 14 5.358 4.947 -2.494 109 HB3 CYS 14 HB1 CYS 14 6.585 3.707 -2.268 110 H LYS 15 HN LYS 15 7.005 3.773 1.364 111 HA LYS 15 HA LYS 15 8.294 6.362 1.031 112 HB2 LYS 15 HB2 LYS 15 6.247 6.537 2.601 113 HB3 LYS 15 HB1 LYS 15 7.215 5.612 3.738 114 HG2 LYS 15 HG2 LYS 15 7.455 7.904 4.293 115 HG3 LYS 15 HG1 LYS 15 8.974 7.383 3.558 116 HD2 LYS 15 HD2 LYS 15 8.329 8.382 1.445 117 HD3 LYS 15 HD1 LYS 15 6.754 8.826 2.106 118 HE2 LYS 15 HE2 LYS 15 7.904 10.245 3.774 119 HE3 LYS 15 HE1 LYS 15 9.440 9.866 2.997 120 HZ1 LYS 15 HZ1 LYS 15 7.147 11.201 1.654 121 HZ2 LYS 15 HZ2 LYS 15 8.683 10.928 0.989 122 HZ3 LYS 15 HZ3 LYS 15 8.500 12.004 2.287 123 H21 OCA 101 HA1 OCT 1 8.901 -1.210 2.222 124 H22 OCA 101 HA2 OCT 1 9.133 -2.942 2.453 125 H31 OCA 101 HB1 OCT 1 6.575 -2.268 1.214 126 H32 OCA 101 HB2 OCT 1 6.783 -1.580 2.825 127 H41 OCA 101 HC1 OCT 1 7.645 -4.360 2.632 128 H42 OCA 101 HC2 OCT 1 5.933 -4.130 2.268 129 H51 OCA 101 HD1 OCT 1 7.180 -2.880 4.692 130 H52 OCA 101 HD2 OCT 1 5.481 -3.239 4.378 131 H61 OCA 101 HE1 OCT 1 6.101 -4.887 5.895 132 H62 OCA 101 HE2 OCT 1 6.238 -5.704 4.337 133 H71 OCA 101 HF1 OCT 1 8.518 -4.467 5.889 134 H72 OCA 101 HF2 OCT 1 8.653 -5.293 4.332 135 H81 OCA 101 HG1 OCT 1 7.278 -6.990 6.159 136 H82 OCA 101 HG2 OCT 1 8.761 -6.413 6.918 137 H83 OCA 101 HG3 OCT 1 8.832 -7.246 5.366 Start of MODEL 16 1 HA PRO 2 HA PRO 2 8.932 0.189 1.653 2 HB2 PRO 2 HB2 PRO 2 9.221 1.953 -0.341 3 HB3 PRO 2 HB1 PRO 2 10.607 1.096 0.341 4 HG2 PRO 2 HG2 PRO 2 9.274 0.737 -2.265 5 HG3 PRO 2 HG1 PRO 2 10.927 0.333 -1.782 6 HD2 PRO 2 HD2 PRO 2 8.644 -1.412 -1.959 7 HD3 PRO 2 HD1 PRO 2 10.310 -1.826 -1.508 8 H CYS 3 HN CYS 3 7.026 -1.245 -0.689 9 HA CYS 3 HA CYS 3 4.855 0.697 -0.260 10 HB2 CYS 3 HB2 CYS 3 5.250 -0.983 -2.749 11 HB3 CYS 3 HB1 CYS 3 4.047 0.276 -2.499 12 H LYS 4 HN LYS 4 3.151 -0.179 0.762 13 HA LYS 4 HA LYS 4 2.681 -3.061 0.434 14 HB2 LYS 4 HB2 LYS 4 3.676 -2.884 2.591 15 HB3 LYS 4 HB1 LYS 4 2.689 -1.488 3.007 16 HG2 LYS 4 HG2 LYS 4 0.851 -2.749 3.490 17 HG3 LYS 4 HG1 LYS 4 1.303 -4.047 2.385 18 HD2 LYS 4 HD2 LYS 4 2.643 -3.422 5.019 19 HD3 LYS 4 HD1 LYS 4 1.489 -4.728 4.742 20 HE2 LYS 4 HE2 LYS 4 4.191 -4.421 3.433 21 HE3 LYS 4 HE1 LYS 4 3.777 -5.565 4.708 22 HZ1 LYS 4 HZ1 LYS 4 3.774 -6.624 2.538 23 HZ2 LYS 4 HZ2 LYS 4 2.614 -5.528 1.970 24 HZ3 LYS 4 HZ3 LYS 4 2.210 -6.626 3.195 25 H ASN 5 HN ASN 5 0.749 -3.458 -0.358 26 HA ASN 5 HA ASN 5 -1.396 -1.496 0.152 27 HB2 ASN 5 HB2 ASN 5 -1.129 -3.484 -2.127 28 HB3 ASN 5 HB1 ASN 5 -2.510 -2.429 -1.869 29 HD21 ASN 5 HD21 ASN 5 0.858 -1.481 -1.441 30 HD22 ASN 5 HD22 ASN 5 0.893 -0.367 -2.756 31 HA O6H 6 HA MSA 6 -2.717 -5.045 2.497 32 HB1 O6H 6 HB1 MSA 6 -4.411 -4.417 4.189 33 HB2 O6H 6 HB2 MSA 6 -4.449 -2.792 3.517 34 HF11 O6H 6 HF11 MSA 6 -2.674 -0.101 3.662 35 HF12 O6H 6 HF12 MSA 6 -3.892 -0.341 4.848 36 HF13 O6H 6 HF13 MSA 6 -3.914 -1.260 3.397 37 HF23 O6H 6 HF23 MSA 6 -1.273 -6.280 5.108 38 HF22 O6H 6 HF22 MSA 6 -2.864 -6.084 5.722 39 HF21 O6H 6 HF21 MSA 6 -2.563 -5.897 4.041 40 HE1 O6H 6 HE1 MSA 6 -1.174 -0.477 5.791 41 HE2 O6H 6 HE2 MSA 6 -0.242 -4.573 6.541 42 HH2 O6H 6 HH2 MSA 6 0.522 -2.551 8.106 43 HH3 O6H 6 HH3 MSA 6 0.524 -1.001 7.365 44 HH1 O6H 6 HH1 MSA 6 1.503 -2.260 6.726 45 HN O6H 6 HN MSA 6 -2.634 -2.288 1.853 46 H PHE 7 HN PHE 7 -4.891 -2.937 0.723 47 HA PHE 7 HA PHE 7 -6.870 -5.113 0.626 48 HB2 PHE 7 HB2 PHE 7 -7.513 -2.249 -0.006 49 HB3 PHE 7 HB1 PHE 7 -8.590 -3.528 0.545 50 HD1 PHE 7 HD1 PHE 7 -7.814 -4.540 2.933 51 HD2 PHE 7 HD2 PHE 7 -7.040 -0.606 1.502 52 HE1 PHE 7 HE1 PHE 7 -7.516 -3.759 5.248 53 HE2 PHE 7 HE2 PHE 7 -6.751 0.183 3.813 54 HZ PHE 7 HZ PHE 7 -6.970 -1.397 5.687 55 H DTR 8 HN DTR 8 -4.765 -3.206 -1.256 56 HA DTR 8 HA DTR 8 -6.152 -4.004 -3.721 57 HB2 DTR 8 HB2 DTR 8 -3.224 -4.304 -3.133 58 HB3 DTR 8 HB1 DTR 8 -4.403 -5.572 -3.450 59 HD1 DTR 8 HD1 DTR 8 -1.731 -3.835 -5.134 60 HE1 DTR 8 HE1 DTR 8 -1.952 -3.953 -7.696 61 HZ2 DTR 8 HZ2 DTR 8 -3.941 -4.611 -9.593 62 HH2 DTR 8 HH2 DTR 8 -6.283 -5.346 -9.700 63 HZ3 DTR 8 HZ3 DTR 8 -7.584 -5.718 -7.667 64 HE3 DTR 8 HE3 DTR 8 -6.597 -5.369 -5.443 65 H LYS 9 HN LYS 9 -6.542 -2.205 -5.021 66 HA LYS 9 HA LYS 9 -4.371 -0.300 -5.347 67 HB2 LYS 9 HB2 LYS 9 -5.579 -1.428 -7.278 68 HB3 LYS 9 HB1 LYS 9 -6.971 -0.429 -6.885 69 HG2 LYS 9 HG2 LYS 9 -5.771 0.588 -8.691 70 HG3 LYS 9 HG1 LYS 9 -5.567 1.586 -7.250 71 HD2 LYS 9 HD2 LYS 9 -3.446 1.402 -8.367 72 HD3 LYS 9 HD1 LYS 9 -3.376 0.480 -6.864 73 HE2 LYS 9 HE2 LYS 9 -3.809 -1.583 -8.129 74 HE3 LYS 9 HE1 LYS 9 -3.840 -0.649 -9.623 75 HZ1 LYS 9 HZ1 LYS 9 -1.698 -1.629 -9.392 76 HZ2 LYS 9 HZ2 LYS 9 -1.524 -1.043 -7.808 77 HZ3 LYS 9 HZ3 LYS 9 -1.527 0.036 -9.117 78 H THR 10 HN THR 10 -6.926 -0.555 -3.347 79 HA THR 10 HA THR 10 -7.962 2.120 -3.478 80 HB THR 10 HB THR 10 -8.264 0.198 -1.166 81 HG1 THR 10 HG1 THR 10 -9.124 -0.054 -3.768 82 HG21 THR 10 HG21 THR 10 -10.431 1.314 -0.903 83 HG22 THR 10 HG22 THR 10 -10.069 2.344 -2.287 84 HG23 THR 10 HG23 THR 10 -9.104 2.475 -0.817 85 H PHE 11 HN PHE 11 -5.321 0.556 -1.847 86 HA PHE 11 HA PHE 11 -4.779 3.039 -0.374 87 HB2 PHE 11 HB2 PHE 11 -5.513 1.261 1.154 88 HB3 PHE 11 HB1 PHE 11 -4.227 0.220 0.557 89 HD1 PHE 11 HD1 PHE 11 -1.898 0.657 1.143 90 HD2 PHE 11 HD2 PHE 11 -5.053 3.069 2.674 91 HE1 PHE 11 HE1 PHE 11 -0.376 1.554 2.855 92 HE2 PHE 11 HE2 PHE 11 -3.538 3.970 4.390 93 HZ PHE 11 HZ PHE 11 -1.193 3.211 4.482 94 H THR 12 HN THR 12 -2.853 3.894 -1.618 95 HA THR 12 HA THR 12 -0.755 1.878 -2.018 96 HB THR 12 HB THR 12 -1.359 4.235 -3.822 97 HG1 THR 12 HG1 THR 12 -2.002 1.480 -3.920 98 HG21 THR 12 HG21 THR 12 1.028 3.641 -3.755 99 HG22 THR 12 HG22 THR 12 0.308 3.236 -5.312 100 HG23 THR 12 HG23 THR 12 0.617 1.969 -4.130 101 H SER 13 HN SER 13 0.755 2.289 -0.536 102 HA SER 13 HA SER 13 1.668 5.066 -0.255 103 HB2 SER 13 HB2 SER 13 1.320 3.037 1.962 104 HB3 SER 13 HB1 SER 13 2.098 4.610 2.151 105 HG SER 13 HG SER 13 -0.368 4.751 0.965 106 H CYS 14 HN CYS 14 3.801 5.287 -0.720 107 HA CYS 14 HA CYS 14 5.541 2.947 -0.301 108 HB2 CYS 14 HB2 CYS 14 5.679 5.058 -2.461 109 HB3 CYS 14 HB1 CYS 14 6.958 3.888 -2.150 110 H LYS 15 HN LYS 15 6.868 3.250 1.328 111 HA LYS 15 HA LYS 15 7.732 5.992 1.961 112 HB2 LYS 15 HB2 LYS 15 7.253 3.677 3.846 113 HB3 LYS 15 HB1 LYS 15 7.893 5.246 4.319 114 HG2 LYS 15 HG2 LYS 15 5.828 6.324 3.700 115 HG3 LYS 15 HG1 LYS 15 5.183 4.803 3.077 116 HD2 LYS 15 HD2 LYS 15 5.330 3.843 5.346 117 HD3 LYS 15 HD1 LYS 15 5.922 5.394 5.945 118 HE2 LYS 15 HE2 LYS 15 3.270 5.045 4.557 119 HE3 LYS 15 HE1 LYS 15 3.472 4.964 6.306 120 HZ1 LYS 15 HZ1 LYS 15 4.264 7.312 4.667 121 HZ2 LYS 15 HZ2 LYS 15 4.205 7.208 6.358 122 HZ3 LYS 15 HZ3 LYS 15 2.772 7.170 5.458 123 H21 OCA 101 HA1 OCT 1 9.100 -1.047 2.529 124 H22 OCA 101 HA2 OCT 1 9.230 -2.756 2.939 125 H31 OCA 101 HB1 OCT 1 6.729 -1.422 1.915 126 H32 OCA 101 HB2 OCT 1 6.885 -3.093 2.465 127 H41 OCA 101 HC1 OCT 1 6.984 -2.503 4.674 128 H42 OCA 101 HC2 OCT 1 7.698 -0.926 4.330 129 H51 OCA 101 HD1 OCT 1 4.906 -1.464 3.443 130 H52 OCA 101 HD2 OCT 1 5.208 -1.139 5.151 131 H61 OCA 101 HE1 OCT 1 6.633 0.856 4.053 132 H62 OCA 101 HE2 OCT 1 5.394 0.656 2.811 133 H71 OCA 101 HF1 OCT 1 4.850 1.085 5.750 134 H72 OCA 101 HF2 OCT 1 4.765 2.337 4.505 135 H81 OCA 101 HG1 OCT 1 3.186 -0.113 4.023 136 H82 OCA 101 HG2 OCT 1 2.801 1.573 3.681 137 H83 OCA 101 HG3 OCT 1 2.633 0.945 5.320 Start of MODEL 17 1 HA PRO 2 HA PRO 2 8.504 -0.068 1.395 2 HB2 PRO 2 HB2 PRO 2 8.757 2.110 -0.117 3 HB3 PRO 2 HB1 PRO 2 10.169 1.139 0.319 4 HG2 PRO 2 HG2 PRO 2 8.680 1.267 -2.256 5 HG3 PRO 2 HG1 PRO 2 10.417 1.069 -1.972 6 HD2 PRO 2 HD2 PRO 2 8.584 -0.980 -2.541 7 HD3 PRO 2 HD1 PRO 2 10.230 -1.194 -1.915 8 H CYS 3 HN CYS 3 6.595 -1.190 -1.021 9 HA CYS 3 HA CYS 3 4.392 0.616 -0.286 10 HB2 CYS 3 HB2 CYS 3 4.614 -0.762 -2.963 11 HB3 CYS 3 HB1 CYS 3 3.513 0.528 -2.495 12 H LYS 4 HN LYS 4 3.143 -0.546 1.056 13 HA LYS 4 HA LYS 4 2.635 -3.376 0.407 14 HB2 LYS 4 HB2 LYS 4 3.607 -3.075 2.616 15 HB3 LYS 4 HB1 LYS 4 2.399 -1.866 3.020 16 HG2 LYS 4 HG2 LYS 4 1.948 -4.013 4.095 17 HG3 LYS 4 HG1 LYS 4 0.654 -3.536 2.997 18 HD2 LYS 4 HD2 LYS 4 1.118 -5.897 2.747 19 HD3 LYS 4 HD1 LYS 4 1.590 -5.040 1.282 20 HE2 LYS 4 HE2 LYS 4 3.922 -5.063 2.030 21 HE3 LYS 4 HE1 LYS 4 3.442 -5.932 3.487 22 HZ1 LYS 4 HZ1 LYS 4 4.312 -7.434 1.802 23 HZ2 LYS 4 HZ2 LYS 4 3.128 -6.916 0.698 24 HZ3 LYS 4 HZ3 LYS 4 2.672 -7.757 2.099 25 H ASN 5 HN ASN 5 0.652 -3.896 -0.328 26 HA ASN 5 HA ASN 5 -1.505 -1.931 0.085 27 HB2 ASN 5 HB2 ASN 5 -1.387 -4.167 -1.951 28 HB3 ASN 5 HB1 ASN 5 -2.562 -2.860 -1.882 29 HD21 ASN 5 HD21 ASN 5 -0.610 -0.796 -1.319 30 HD22 ASN 5 HD22 ASN 5 0.278 -0.546 -2.787 31 HA O6H 6 HA MSA 6 -3.046 -5.308 2.599 32 HB1 O6H 6 HB1 MSA 6 -4.651 -4.472 4.273 33 HB2 O6H 6 HB2 MSA 6 -4.552 -2.868 3.558 34 HF11 O6H 6 HF11 MSA 6 -3.481 -6.065 4.835 35 HF12 O6H 6 HF12 MSA 6 -1.912 -6.348 4.196 36 HF13 O6H 6 HF13 MSA 6 -2.200 -6.527 5.879 37 HF23 O6H 6 HF23 MSA 6 -3.839 -0.457 4.957 38 HF22 O6H 6 HF22 MSA 6 -2.662 -0.308 3.716 39 HF21 O6H 6 HF21 MSA 6 -3.986 -1.381 3.518 40 HE1 O6H 6 HE1 MSA 6 -0.430 -4.934 6.519 41 HE2 O6H 6 HE2 MSA 6 -1.132 -0.780 5.836 42 HH2 O6H 6 HH2 MSA 6 0.385 -1.523 7.632 43 HH3 O6H 6 HH3 MSA 6 1.432 -2.408 6.597 44 HH1 O6H 6 HH1 MSA 6 0.668 -3.191 7.922 45 HN O6H 6 HN MSA 6 -2.637 -2.588 1.915 46 H PHE 7 HN PHE 7 -4.901 -2.987 0.757 47 HA PHE 7 HA PHE 7 -7.120 -4.912 0.585 48 HB2 PHE 7 HB2 PHE 7 -7.358 -1.982 -0.062 49 HB3 PHE 7 HB1 PHE 7 -8.631 -3.122 0.361 50 HD1 PHE 7 HD1 PHE 7 -8.210 -4.251 2.790 51 HD2 PHE 7 HD2 PHE 7 -6.814 -0.438 1.513 52 HE1 PHE 7 HE1 PHE 7 -8.047 -3.531 5.137 53 HE2 PHE 7 HE2 PHE 7 -6.651 0.290 3.856 54 HZ PHE 7 HZ PHE 7 -7.255 -1.257 5.669 55 H DTR 8 HN DTR 8 -4.718 -3.287 -1.194 56 HA DTR 8 HA DTR 8 -6.059 -3.890 -3.737 57 HB2 DTR 8 HB2 DTR 8 -3.251 -4.605 -2.961 58 HB3 DTR 8 HB1 DTR 8 -4.568 -5.685 -3.400 59 HD1 DTR 8 HD1 DTR 8 -1.520 -4.868 -4.820 60 HE1 DTR 8 HE1 DTR 8 -1.538 -4.733 -7.388 61 HZ2 DTR 8 HZ2 DTR 8 -3.433 -4.436 -9.449 62 HH2 DTR 8 HH2 DTR 8 -5.855 -4.235 -9.782 63 HZ3 DTR 8 HZ3 DTR 8 -7.391 -4.226 -7.885 64 HE3 DTR 8 HE3 DTR 8 -6.566 -4.424 -5.575 65 H LYS 9 HN LYS 9 -6.012 -2.142 -5.162 66 HA LYS 9 HA LYS 9 -3.782 -0.294 -5.020 67 HB2 LYS 9 HB2 LYS 9 -5.951 -0.742 -7.048 68 HB3 LYS 9 HB1 LYS 9 -4.954 0.704 -7.091 69 HG2 LYS 9 HG2 LYS 9 -4.164 -2.138 -7.532 70 HG3 LYS 9 HG1 LYS 9 -3.856 -0.722 -8.539 71 HD2 LYS 9 HD2 LYS 9 -2.417 0.130 -6.608 72 HD3 LYS 9 HD1 LYS 9 -2.521 -1.508 -5.961 73 HE2 LYS 9 HE2 LYS 9 -0.538 -1.545 -7.172 74 HE3 LYS 9 HE1 LYS 9 -1.707 -2.237 -8.292 75 HZ1 LYS 9 HZ1 LYS 9 -1.881 -0.154 -9.425 76 HZ2 LYS 9 HZ2 LYS 9 -0.245 -0.583 -9.325 77 HZ3 LYS 9 HZ3 LYS 9 -0.871 0.610 -8.294 78 H THR 10 HN THR 10 -6.605 -0.557 -3.480 79 HA THR 10 HA THR 10 -7.560 2.137 -3.626 80 HB THR 10 HB THR 10 -8.216 0.437 -1.280 81 HG1 THR 10 HG1 THR 10 -9.730 -0.457 -3.274 82 HG21 THR 10 HG21 THR 10 -9.888 1.953 -3.290 83 HG22 THR 10 HG22 THR 10 -9.410 2.527 -1.693 84 HG23 THR 10 HG23 THR 10 -10.500 1.150 -1.844 85 H PHE 11 HN PHE 11 -5.137 0.468 -1.800 86 HA PHE 11 HA PHE 11 -4.683 2.917 -0.247 87 HB2 PHE 11 HB2 PHE 11 -5.347 1.052 1.208 88 HB3 PHE 11 HB1 PHE 11 -4.031 0.076 0.564 89 HD1 PHE 11 HD1 PHE 11 -1.747 0.469 1.228 90 HD2 PHE 11 HD2 PHE 11 -4.908 2.894 2.729 91 HE1 PHE 11 HE1 PHE 11 -0.245 1.347 2.970 92 HE2 PHE 11 HE2 PHE 11 -3.413 3.776 4.469 93 HZ PHE 11 HZ PHE 11 -1.074 3.001 4.590 94 H THR 12 HN THR 12 -2.822 3.892 -1.503 95 HA THR 12 HA THR 12 -0.575 2.027 -1.811 96 HB THR 12 HB THR 12 -1.290 4.321 -3.650 97 HG1 THR 12 HG1 THR 12 -2.238 1.872 -3.591 98 HG21 THR 12 HG21 THR 12 0.546 3.506 -5.046 99 HG22 THR 12 HG22 THR 12 0.924 2.275 -3.839 100 HG23 THR 12 HG23 THR 12 1.127 3.984 -3.452 101 H SER 13 HN SER 13 0.818 2.546 -0.266 102 HA SER 13 HA SER 13 1.632 5.358 -0.050 103 HB2 SER 13 HB2 SER 13 1.397 3.381 2.236 104 HB3 SER 13 HB1 SER 13 1.989 5.040 2.365 105 HG SER 13 HG SER 13 -0.361 5.092 1.137 106 H CYS 14 HN CYS 14 3.775 5.599 -0.497 107 HA CYS 14 HA CYS 14 5.482 3.217 -0.222 108 HB2 CYS 14 HB2 CYS 14 5.488 5.243 -2.463 109 HB3 CYS 14 HB1 CYS 14 6.693 3.976 -2.258 110 H LYS 15 HN LYS 15 6.834 3.582 1.368 111 HA LYS 15 HA LYS 15 8.638 5.796 1.284 112 HB2 LYS 15 HB2 LYS 15 8.113 6.598 3.618 113 HB3 LYS 15 HB1 LYS 15 6.928 7.026 2.400 114 HG2 LYS 15 HG2 LYS 15 6.512 4.587 4.070 115 HG3 LYS 15 HG1 LYS 15 6.161 6.181 4.732 116 HD2 LYS 15 HD2 LYS 15 5.050 5.462 2.062 117 HD3 LYS 15 HD1 LYS 15 4.307 4.769 3.503 118 HE2 LYS 15 HE2 LYS 15 3.192 6.837 2.784 119 HE3 LYS 15 HE1 LYS 15 3.891 6.986 4.391 120 HZ1 LYS 15 HZ1 LYS 15 5.670 8.275 3.539 121 HZ2 LYS 15 HZ2 LYS 15 4.239 8.932 2.912 122 HZ3 LYS 15 HZ3 LYS 15 5.228 7.970 1.929 123 H21 OCA 101 HA1 OCT 1 7.426 -1.575 1.580 124 H22 OCA 101 HA2 OCT 1 7.524 -3.336 1.581 125 H31 OCA 101 HB1 OCT 1 9.892 -3.155 2.291 126 H32 OCA 101 HB2 OCT 1 9.692 -1.405 2.397 127 H41 OCA 101 HC1 OCT 1 7.676 -2.977 3.839 128 H42 OCA 101 HC2 OCT 1 9.321 -3.124 4.461 129 H51 OCA 101 HD1 OCT 1 9.461 -0.868 4.980 130 H52 OCA 101 HD2 OCT 1 8.176 -0.428 3.853 131 H61 OCA 101 HE1 OCT 1 6.498 -1.126 5.292 132 H62 OCA 101 HE2 OCT 1 7.585 -2.169 6.213 133 H71 OCA 101 HF1 OCT 1 7.612 0.852 6.208 134 H72 OCA 101 HF2 OCT 1 8.703 -0.189 7.129 135 H81 OCA 101 HG1 OCT 1 7.219 -0.000 8.781 136 H82 OCA 101 HG2 OCT 1 6.227 -1.119 7.847 137 H83 OCA 101 HG3 OCT 1 5.967 0.620 7.704 Start of MODEL 18 1 HA PRO 2 HA PRO 2 8.946 -0.612 1.686 2 HB2 PRO 2 HB2 PRO 2 9.278 1.343 -0.110 3 HB3 PRO 2 HB1 PRO 2 10.637 0.354 0.434 4 HG2 PRO 2 HG2 PRO 2 9.191 0.312 -2.148 5 HG3 PRO 2 HG1 PRO 2 10.864 -0.134 -1.785 6 HD2 PRO 2 HD2 PRO 2 8.618 -1.876 -2.086 7 HD3 PRO 2 HD1 PRO 2 10.279 -2.313 -1.641 8 H CYS 3 HN CYS 3 6.915 -1.750 -0.705 9 HA CYS 3 HA CYS 3 4.832 0.181 0.042 10 HB2 CYS 3 HB2 CYS 3 5.225 -1.042 -2.697 11 HB3 CYS 3 HB1 CYS 3 3.908 0.028 -2.231 12 H LYS 4 HN LYS 4 3.227 -0.837 1.081 13 HA LYS 4 HA LYS 4 2.647 -3.633 0.362 14 HB2 LYS 4 HB2 LYS 4 3.598 -3.510 2.616 15 HB3 LYS 4 HB1 LYS 4 2.406 -2.300 3.069 16 HG2 LYS 4 HG2 LYS 4 1.783 -4.447 3.970 17 HG3 LYS 4 HG1 LYS 4 0.622 -3.956 2.737 18 HD2 LYS 4 HD2 LYS 4 1.823 -5.393 1.106 19 HD3 LYS 4 HD1 LYS 4 2.863 -5.950 2.419 20 HE2 LYS 4 HE2 LYS 4 0.866 -6.774 3.614 21 HE3 LYS 4 HE1 LYS 4 -0.129 -6.279 2.249 22 HZ1 LYS 4 HZ1 LYS 4 0.333 -8.612 2.109 23 HZ2 LYS 4 HZ2 LYS 4 2.006 -8.343 2.219 24 HZ3 LYS 4 HZ3 LYS 4 1.151 -7.821 0.847 25 H ASN 5 HN ASN 5 0.665 -3.948 -0.436 26 HA ASN 5 HA ASN 5 -1.375 -1.891 0.089 27 HB2 ASN 5 HB2 ASN 5 -1.385 -3.974 -2.105 28 HB3 ASN 5 HB1 ASN 5 -2.454 -2.587 -1.953 29 HD21 ASN 5 HD21 ASN 5 -1.692 -0.537 -2.503 30 HD22 ASN 5 HD22 ASN 5 -0.243 -0.325 -3.430 31 HA O6H 6 HA MSA 6 -2.985 -5.329 2.429 32 HB1 O6H 6 HB1 MSA 6 -4.573 -4.552 4.140 33 HB2 O6H 6 HB2 MSA 6 -4.495 -2.928 3.463 34 HF11 O6H 6 HF11 MSA 6 -2.467 -6.538 5.873 35 HF12 O6H 6 HF12 MSA 6 -1.795 -6.532 4.292 36 HF13 O6H 6 HF13 MSA 6 -3.438 -6.093 4.528 37 HF23 O6H 6 HF23 MSA 6 -3.237 -1.258 2.973 38 HF22 O6H 6 HF22 MSA 6 -2.612 -0.153 4.131 39 HF21 O6H 6 HF21 MSA 6 -4.089 -0.974 4.437 40 HE1 O6H 6 HE1 MSA 6 -0.396 -5.051 6.404 41 HE2 O6H 6 HE2 MSA 6 -0.952 -0.897 5.616 42 HH2 O6H 6 HH2 MSA 6 1.156 -3.486 7.304 43 HH3 O6H 6 HH3 MSA 6 1.371 -2.020 6.435 44 HH1 O6H 6 HH1 MSA 6 0.373 -2.050 7.832 45 HN O6H 6 HN MSA 6 -2.621 -2.593 1.819 46 H PHE 7 HN PHE 7 -4.917 -2.985 0.673 47 HA PHE 7 HA PHE 7 -7.048 -5.000 0.441 48 HB2 PHE 7 HB2 PHE 7 -7.436 -2.081 -0.160 49 HB3 PHE 7 HB1 PHE 7 -8.639 -3.285 0.286 50 HD1 PHE 7 HD1 PHE 7 -8.249 -4.345 2.693 51 HD2 PHE 7 HD2 PHE 7 -6.804 -0.554 1.411 52 HE1 PHE 7 HE1 PHE 7 -8.073 -3.620 5.038 53 HE2 PHE 7 HE2 PHE 7 -6.629 0.180 3.750 54 HZ PHE 7 HZ PHE 7 -7.256 -1.356 5.567 55 H DTR 8 HN DTR 8 -4.707 -3.223 -1.307 56 HA DTR 8 HA DTR 8 -6.047 -3.874 -3.843 57 HB2 DTR 8 HB2 DTR 8 -3.106 -4.177 -3.310 58 HB3 DTR 8 HB1 DTR 8 -4.279 -5.488 -3.402 59 HD1 DTR 8 HD1 DTR 8 -5.263 -6.090 -5.826 60 HE1 DTR 8 HE1 DTR 8 -4.385 -5.627 -8.204 61 HZ2 DTR 8 HZ2 DTR 8 -2.493 -3.933 -9.440 62 HH2 DTR 8 HH2 DTR 8 -0.850 -2.199 -8.874 63 HZ3 DTR 8 HZ3 DTR 8 -0.521 -1.477 -6.562 64 HE3 DTR 8 HE3 DTR 8 -1.819 -2.468 -4.724 65 H LYS 9 HN LYS 9 -6.299 -2.049 -5.137 66 HA LYS 9 HA LYS 9 -4.097 -0.149 -5.253 67 HB2 LYS 9 HB2 LYS 9 -5.316 0.722 -7.255 68 HB3 LYS 9 HB1 LYS 9 -4.857 -0.969 -7.379 69 HG2 LYS 9 HG2 LYS 9 -7.145 -1.617 -6.764 70 HG3 LYS 9 HG1 LYS 9 -7.592 0.088 -6.703 71 HD2 LYS 9 HD2 LYS 9 -8.266 -0.889 -8.821 72 HD3 LYS 9 HD1 LYS 9 -7.001 0.315 -9.075 73 HE2 LYS 9 HE2 LYS 9 -5.338 -1.425 -9.291 74 HE3 LYS 9 HE1 LYS 9 -6.536 -2.660 -8.903 75 HZ1 LYS 9 HZ1 LYS 9 -6.651 -0.878 -11.280 76 HZ2 LYS 9 HZ2 LYS 9 -7.707 -2.155 -10.923 77 HZ3 LYS 9 HZ3 LYS 9 -6.087 -2.477 -11.297 78 H THR 10 HN THR 10 -6.806 -0.478 -3.472 79 HA THR 10 HA THR 10 -7.772 2.224 -3.506 80 HB THR 10 HB THR 10 -8.240 0.153 -1.354 81 HG1 THR 10 HG1 THR 10 -9.547 0.521 -3.872 82 HG21 THR 10 HG21 THR 10 -9.929 2.455 -2.355 83 HG22 THR 10 HG22 THR 10 -9.031 2.417 -0.838 84 HG23 THR 10 HG23 THR 10 -10.384 1.316 -1.089 85 H PHE 11 HN PHE 11 -5.229 0.537 -1.878 86 HA PHE 11 HA PHE 11 -4.800 2.885 -0.167 87 HB2 PHE 11 HB2 PHE 11 -5.455 0.821 1.076 88 HB3 PHE 11 HB1 PHE 11 -3.981 0.059 0.489 89 HD1 PHE 11 HD1 PHE 11 -5.410 2.434 2.831 90 HD2 PHE 11 HD2 PHE 11 -1.781 0.849 1.262 91 HE1 PHE 11 HE1 PHE 11 -4.177 3.383 4.736 92 HE2 PHE 11 HE2 PHE 11 -0.543 1.793 3.168 93 HZ PHE 11 HZ PHE 11 -1.742 3.061 4.908 94 H THR 12 HN THR 12 -2.948 3.981 -1.325 95 HA THR 12 HA THR 12 -0.692 2.172 -1.849 96 HB THR 12 HB THR 12 -1.323 4.726 -3.344 97 HG1 THR 12 HG1 THR 12 -2.768 2.772 -3.622 98 HG21 THR 12 HG21 THR 12 0.653 2.507 -3.891 99 HG22 THR 12 HG22 THR 12 1.054 4.126 -3.311 100 HG23 THR 12 HG23 THR 12 0.369 3.909 -4.923 101 H SER 13 HN SER 13 0.742 2.501 -0.262 102 HA SER 13 HA SER 13 1.492 5.275 0.323 103 HB2 SER 13 HB2 SER 13 1.250 3.018 2.323 104 HB3 SER 13 HB1 SER 13 1.938 4.604 2.677 105 HG SER 13 HG SER 13 -0.398 5.023 1.533 106 H CYS 14 HN CYS 14 3.493 5.537 -0.525 107 HA CYS 14 HA CYS 14 5.499 3.463 0.031 108 HB2 CYS 14 HB2 CYS 14 5.153 5.045 -2.529 109 HB3 CYS 14 HB1 CYS 14 6.538 4.019 -2.170 110 H LYS 15 HN LYS 15 7.289 4.226 0.977 111 HA LYS 15 HA LYS 15 7.338 6.967 1.781 112 HB2 LYS 15 HB2 LYS 15 9.390 6.329 3.018 113 HB3 LYS 15 HB1 LYS 15 8.023 5.280 3.364 114 HG2 LYS 15 HG2 LYS 15 8.965 3.633 1.751 115 HG3 LYS 15 HG1 LYS 15 10.384 4.670 1.602 116 HD2 LYS 15 HD2 LYS 15 10.596 4.487 4.127 117 HD3 LYS 15 HD1 LYS 15 9.407 3.186 4.028 118 HE2 LYS 15 HE2 LYS 15 11.510 2.118 3.990 119 HE3 LYS 15 HE1 LYS 15 10.948 2.110 2.317 120 HZ1 LYS 15 HZ1 LYS 15 13.008 3.856 3.542 121 HZ2 LYS 15 HZ2 LYS 15 12.308 4.205 2.038 122 HZ3 LYS 15 HZ3 LYS 15 13.190 2.772 2.247 123 H21 OCA 101 HA1 OCT 1 8.972 -1.953 2.427 124 H22 OCA 101 HA2 OCT 1 9.048 -3.701 2.652 125 H31 OCA 101 HB1 OCT 1 6.751 -1.940 2.598 126 H32 OCA 101 HB2 OCT 1 6.582 -3.267 1.447 127 H41 OCA 101 HC1 OCT 1 5.744 -4.284 3.307 128 H42 OCA 101 HC2 OCT 1 7.452 -4.680 3.516 129 H51 OCA 101 HD1 OCT 1 7.476 -3.609 5.461 130 H52 OCA 101 HD2 OCT 1 6.977 -2.118 4.658 131 H61 OCA 101 HE1 OCT 1 4.813 -2.347 5.288 132 H62 OCA 101 HE2 OCT 1 4.845 -4.104 5.123 133 H71 OCA 101 HF1 OCT 1 6.114 -4.251 7.237 134 H72 OCA 101 HF2 OCT 1 4.529 -3.503 7.452 135 H81 OCA 101 HG1 OCT 1 6.488 -2.417 8.644 136 H82 OCA 101 HG2 OCT 1 5.463 -1.355 7.678 137 H83 OCA 101 HG3 OCT 1 7.026 -1.884 7.051 Start of MODEL 19 1 HA PRO 2 HA PRO 2 8.692 -0.041 1.863 2 HB2 PRO 2 HB2 PRO 2 9.038 1.062 -0.785 3 HB3 PRO 2 HB1 PRO 2 10.153 1.114 0.580 4 HG2 PRO 2 HG2 PRO 2 10.624 -0.303 -1.709 5 HG3 PRO 2 HG1 PRO 2 11.304 -0.730 -0.129 6 HD2 PRO 2 HD2 PRO 2 8.932 -1.888 -1.550 7 HD3 PRO 2 HD1 PRO 2 10.212 -2.715 -0.633 8 H CYS 3 HN CYS 3 6.876 -1.575 -0.569 9 HA CYS 3 HA CYS 3 4.724 0.415 -0.269 10 HB2 CYS 3 HB2 CYS 3 5.302 -1.492 -2.546 11 HB3 CYS 3 HB1 CYS 3 3.813 -0.564 -2.402 12 H LYS 4 HN LYS 4 3.028 -0.266 0.897 13 HA LYS 4 HA LYS 4 2.539 -3.167 1.058 14 HB2 LYS 4 HB2 LYS 4 3.531 -1.991 3.148 15 HB3 LYS 4 HB1 LYS 4 1.939 -1.279 3.322 16 HG2 LYS 4 HG2 LYS 4 2.121 -3.218 4.731 17 HG3 LYS 4 HG1 LYS 4 0.968 -3.542 3.435 18 HD2 LYS 4 HD2 LYS 4 2.607 -4.823 2.225 19 HD3 LYS 4 HD1 LYS 4 3.865 -4.385 3.382 20 HE2 LYS 4 HE2 LYS 4 3.029 -6.664 3.749 21 HE3 LYS 4 HE1 LYS 4 2.718 -5.617 5.132 22 HZ1 LYS 4 HZ1 LYS 4 0.822 -7.055 4.512 23 HZ2 LYS 4 HZ2 LYS 4 0.714 -6.235 3.030 24 HZ3 LYS 4 HZ3 LYS 4 0.451 -5.406 4.480 25 H ASN 5 HN ASN 5 0.726 -3.502 -0.092 26 HA ASN 5 HA ASN 5 -1.499 -1.595 0.291 27 HB2 ASN 5 HB2 ASN 5 -1.069 -3.529 -2.003 28 HB3 ASN 5 HB1 ASN 5 -2.360 -2.342 -1.869 29 HD21 ASN 5 HD21 ASN 5 1.009 -2.857 -2.504 30 HD22 ASN 5 HD22 ASN 5 1.327 -1.292 -3.167 31 HA O6H 6 HA MSA 6 -3.013 -5.262 2.317 32 HB1 O6H 6 HB1 MSA 6 -4.866 -4.709 3.861 33 HB2 O6H 6 HB2 MSA 6 -4.814 -3.044 3.293 34 HF11 O6H 6 HF11 MSA 6 -3.204 -6.604 5.540 35 HF12 O6H 6 HF12 MSA 6 -3.289 -6.184 3.877 36 HF13 O6H 6 HF13 MSA 6 -1.782 -6.620 4.576 37 HF23 O6H 6 HF23 MSA 6 -3.207 -0.238 4.271 38 HF22 O6H 6 HF22 MSA 6 -3.903 -1.360 3.172 39 HF21 O6H 6 HF21 MSA 6 -4.664 -1.047 4.678 40 HE1 O6H 6 HE1 MSA 6 -0.894 -5.108 6.516 41 HE2 O6H 6 HE2 MSA 6 -1.765 -0.959 6.049 42 HH2 O6H 6 HH2 MSA 6 0.826 -2.867 7.050 43 HH3 O6H 6 HH3 MSA 6 -0.281 -3.194 8.322 44 HH1 O6H 6 HH1 MSA 6 -0.171 -1.610 7.661 45 HN O6H 6 HN MSA 6 -2.863 -2.474 1.845 46 H PHE 7 HN PHE 7 -5.018 -3.039 0.469 47 HA PHE 7 HA PHE 7 -6.913 -5.239 -0.019 48 HB2 PHE 7 HB2 PHE 7 -7.561 -2.372 -0.617 49 HB3 PHE 7 HB1 PHE 7 -8.647 -3.697 -0.219 50 HD1 PHE 7 HD1 PHE 7 -7.027 -0.817 0.975 51 HD2 PHE 7 HD2 PHE 7 -8.445 -4.637 2.210 52 HE1 PHE 7 HE1 PHE 7 -7.075 -0.040 3.307 53 HE2 PHE 7 HE2 PHE 7 -8.494 -3.864 4.544 54 HZ PHE 7 HZ PHE 7 -7.811 -1.569 5.098 55 H DTR 8 HN DTR 8 -4.601 -3.204 -1.491 56 HA DTR 8 HA DTR 8 -5.735 -3.737 -4.149 57 HB2 DTR 8 HB2 DTR 8 -2.826 -3.998 -3.443 58 HB3 DTR 8 HB1 DTR 8 -3.947 -5.321 -3.757 59 HD1 DTR 8 HD1 DTR 8 -1.587 -3.034 -5.496 60 HE1 DTR 8 HE1 DTR 8 -1.792 -3.309 -8.052 61 HZ2 DTR 8 HZ2 DTR 8 -3.541 -4.540 -9.887 62 HH2 DTR 8 HH2 DTR 8 -5.606 -5.866 -9.933 63 HZ3 DTR 8 HZ3 DTR 8 -6.753 -6.484 -7.868 64 HE3 DTR 8 HE3 DTR 8 -5.883 -5.800 -5.672 65 H LYS 9 HN LYS 9 -5.944 -1.840 -5.347 66 HA LYS 9 HA LYS 9 -3.853 0.158 -5.120 67 HB2 LYS 9 HB2 LYS 9 -4.903 1.134 -7.136 68 HB3 LYS 9 HB1 LYS 9 -4.456 -0.552 -7.347 69 HG2 LYS 9 HG2 LYS 9 -6.818 -1.180 -6.907 70 HG3 LYS 9 HG1 LYS 9 -7.220 0.539 -6.861 71 HD2 LYS 9 HD2 LYS 9 -7.711 -0.362 -9.056 72 HD3 LYS 9 HD1 LYS 9 -6.362 0.769 -9.165 73 HE2 LYS 9 HE2 LYS 9 -4.811 -1.180 -9.057 74 HE3 LYS 9 HE1 LYS 9 -6.213 -2.243 -9.139 75 HZ1 LYS 9 HZ1 LYS 9 -5.190 -1.925 -11.307 76 HZ2 LYS 9 HZ2 LYS 9 -5.433 -0.252 -11.204 77 HZ3 LYS 9 HZ3 LYS 9 -6.766 -1.297 -11.290 78 H THR 10 HN THR 10 -6.644 -0.391 -3.540 79 HA THR 10 HA THR 10 -7.762 2.253 -3.556 80 HB THR 10 HB THR 10 -8.299 0.066 -1.543 81 HG1 THR 10 HG1 THR 10 -9.582 -0.894 -2.999 82 HG21 THR 10 HG21 THR 10 -9.241 2.265 -1.000 83 HG22 THR 10 HG22 THR 10 -10.510 1.107 -1.400 84 HG23 THR 10 HG23 THR 10 -10.021 2.323 -2.582 85 H PHE 11 HN PHE 11 -5.438 0.510 -1.596 86 HA PHE 11 HA PHE 11 -5.011 2.974 -0.062 87 HB2 PHE 11 HB2 PHE 11 -6.069 1.195 1.323 88 HB3 PHE 11 HB1 PHE 11 -4.665 0.178 1.019 89 HD1 PHE 11 HD1 PHE 11 -2.394 0.994 1.819 90 HD2 PHE 11 HD2 PHE 11 -6.064 2.765 3.047 91 HE1 PHE 11 HE1 PHE 11 -1.263 1.979 3.770 92 HE2 PHE 11 HE2 PHE 11 -4.938 3.756 4.996 93 HZ PHE 11 HZ PHE 11 -2.535 3.362 5.359 94 H THR 12 HN THR 12 -2.862 3.710 -0.958 95 HA THR 12 HA THR 12 -0.859 1.575 -1.137 96 HB THR 12 HB THR 12 -1.192 3.872 -3.084 97 HG1 THR 12 HG1 THR 12 -1.815 1.096 -3.232 98 HG21 THR 12 HG21 THR 12 1.151 3.233 -2.756 99 HG22 THR 12 HG22 THR 12 0.583 2.765 -4.358 100 HG23 THR 12 HG23 THR 12 0.743 1.550 -3.091 101 H SER 13 HN SER 13 0.845 1.983 0.100 102 HA SER 13 HA SER 13 1.598 4.784 0.568 103 HB2 SER 13 HB2 SER 13 1.722 2.510 2.561 104 HB3 SER 13 HB1 SER 13 2.342 4.138 2.834 105 HG SER 13 HG SER 13 -0.108 3.267 3.245 106 H CYS 14 HN CYS 14 3.427 5.074 -0.608 107 HA CYS 14 HA CYS 14 5.597 3.117 -0.251 108 HB2 CYS 14 HB2 CYS 14 4.907 4.611 -2.795 109 HB3 CYS 14 HB1 CYS 14 6.303 3.563 -2.574 110 H LYS 15 HN LYS 15 7.338 4.041 0.647 111 HA LYS 15 HA LYS 15 8.055 6.752 -0.120 112 HB2 LYS 15 HB2 LYS 15 6.641 6.902 1.960 113 HB3 LYS 15 HB1 LYS 15 7.879 5.973 2.792 114 HG2 LYS 15 HG2 LYS 15 8.083 8.382 3.203 115 HG3 LYS 15 HG1 LYS 15 9.508 7.715 2.405 116 HD2 LYS 15 HD2 LYS 15 8.914 9.836 1.392 117 HD3 LYS 15 HD1 LYS 15 8.644 8.525 0.241 118 HE2 LYS 15 HE2 LYS 15 6.229 8.538 0.992 119 HE3 LYS 15 HE1 LYS 15 6.594 10.043 1.838 120 HZ1 LYS 15 HZ1 LYS 15 6.884 9.572 -1.081 121 HZ2 LYS 15 HZ2 LYS 15 7.263 11.019 -0.280 122 HZ3 LYS 15 HZ3 LYS 15 5.660 10.477 -0.336 123 H21 OCA 101 HA1 OCT 1 7.168 -1.286 2.322 124 H22 OCA 101 HA2 OCT 1 6.963 -2.939 2.896 125 H31 OCA 101 HB1 OCT 1 8.788 -2.827 4.294 126 H32 OCA 101 HB2 OCT 1 9.572 -1.566 3.340 127 H41 OCA 101 HC1 OCT 1 8.740 -0.727 5.500 128 H42 OCA 101 HC2 OCT 1 7.972 0.071 4.127 129 H51 OCA 101 HD1 OCT 1 6.375 -2.162 4.713 130 H52 OCA 101 HD2 OCT 1 6.774 -1.433 6.268 131 H61 OCA 101 HE1 OCT 1 5.165 -0.356 4.016 132 H62 OCA 101 HE2 OCT 1 4.906 -0.223 5.756 133 H71 OCA 101 HF1 OCT 1 6.710 1.424 5.906 134 H72 OCA 101 HF2 OCT 1 6.987 1.285 4.166 135 H81 OCA 101 HG1 OCT 1 5.415 3.158 5.294 136 H82 OCA 101 HG2 OCT 1 4.224 1.898 4.966 137 H83 OCA 101 HG3 OCT 1 5.202 2.553 3.651 Start of MODEL 20 1 HA PRO 2 HA PRO 2 8.849 0.293 1.820 2 HB2 PRO 2 HB2 PRO 2 9.093 1.520 -0.756 3 HB3 PRO 2 HB1 PRO 2 10.277 1.489 0.552 4 HG2 PRO 2 HG2 PRO 2 10.584 0.208 -1.873 5 HG3 PRO 2 HG1 PRO 2 11.436 -0.232 -0.383 6 HD2 PRO 2 HD2 PRO 2 9.024 -1.488 -1.631 7 HD3 PRO 2 HD1 PRO 2 10.400 -2.254 -0.808 8 H CYS 3 HN CYS 3 7.030 -1.267 -0.610 9 HA CYS 3 HA CYS 3 4.873 0.723 -0.323 10 HB2 CYS 3 HB2 CYS 3 5.330 -1.185 -2.633 11 HB3 CYS 3 HB1 CYS 3 4.055 0.023 -2.517 12 H LYS 4 HN LYS 4 3.104 0.011 0.717 13 HA LYS 4 HA LYS 4 2.610 -2.888 0.763 14 HB2 LYS 4 HB2 LYS 4 3.579 -2.217 2.917 15 HB3 LYS 4 HB1 LYS 4 2.328 -0.993 3.105 16 HG2 LYS 4 HG2 LYS 4 1.977 -3.081 4.429 17 HG3 LYS 4 HG1 LYS 4 0.638 -2.631 3.376 18 HD2 LYS 4 HD2 LYS 4 1.081 -5.040 3.300 19 HD3 LYS 4 HD1 LYS 4 1.346 -4.279 1.731 20 HE2 LYS 4 HE2 LYS 4 3.765 -4.250 2.171 21 HE3 LYS 4 HE1 LYS 4 3.484 -5.037 3.725 22 HZ1 LYS 4 HZ1 LYS 4 2.627 -6.959 2.605 23 HZ2 LYS 4 HZ2 LYS 4 4.150 -6.592 1.951 24 HZ3 LYS 4 HZ3 LYS 4 2.741 -6.199 1.096 25 H ASN 5 HN ASN 5 0.750 -3.336 -0.140 26 HA ASN 5 HA ASN 5 -1.486 -1.445 0.226 27 HB2 ASN 5 HB2 ASN 5 -1.260 -3.496 -1.985 28 HB3 ASN 5 HB1 ASN 5 -2.376 -2.139 -1.883 29 HD21 ASN 5 HD21 ASN 5 -1.644 -0.069 -2.370 30 HD22 ASN 5 HD22 ASN 5 -0.157 0.199 -3.215 31 HA O6H 6 HA MSA 6 -2.749 -5.076 2.474 32 HB1 O6H 6 HB1 MSA 6 -4.548 -4.534 4.089 33 HB2 O6H 6 HB2 MSA 6 -4.610 -2.900 3.438 34 HF11 O6H 6 HF11 MSA 6 -4.105 -1.317 3.375 35 HF12 O6H 6 HF12 MSA 6 -3.018 -0.085 3.875 36 HF13 O6H 6 HF13 MSA 6 -4.318 -0.548 4.895 37 HF23 O6H 6 HF23 MSA 6 -1.884 -6.017 3.965 38 HF22 O6H 6 HF22 MSA 6 -1.730 -6.351 5.642 39 HF21 O6H 6 HF21 MSA 6 -3.278 -6.038 4.969 40 HE1 O6H 6 HE1 MSA 6 -1.575 -0.518 5.967 41 HE2 O6H 6 HE2 MSA 6 -0.452 -4.587 6.576 42 HH2 O6H 6 HH2 MSA 6 0.993 -1.591 6.835 43 HH3 O6H 6 HH3 MSA 6 0.580 -2.883 7.889 44 HH1 O6H 6 HH1 MSA 6 -0.195 -1.359 8.054 45 HN O6H 6 HN MSA 6 -2.744 -2.308 1.878 46 H PHE 7 HN PHE 7 -4.934 -3.017 0.656 47 HA PHE 7 HA PHE 7 -6.763 -5.298 0.341 48 HB2 PHE 7 HB2 PHE 7 -7.553 -2.477 -0.292 49 HB3 PHE 7 HB1 PHE 7 -8.565 -3.828 0.206 50 HD1 PHE 7 HD1 PHE 7 -7.125 -0.830 1.222 51 HD2 PHE 7 HD2 PHE 7 -8.020 -4.739 2.643 52 HE1 PHE 7 HE1 PHE 7 -7.028 -0.005 3.534 53 HE2 PHE 7 HE2 PHE 7 -7.922 -3.923 4.962 54 HZ PHE 7 HZ PHE 7 -7.415 -1.551 5.409 55 H DTR 8 HN DTR 8 -4.619 -3.220 -1.317 56 HA DTR 8 HA DTR 8 -5.822 -3.978 -3.889 57 HB2 DTR 8 HB2 DTR 8 -2.901 -4.002 -3.207 58 HB3 DTR 8 HB1 DTR 8 -3.929 -5.375 -3.614 59 HD1 DTR 8 HD1 DTR 8 -1.671 -2.866 -5.175 60 HE1 DTR 8 HE1 DTR 8 -1.798 -3.007 -7.747 61 HZ2 DTR 8 HZ2 DTR 8 -3.434 -4.238 -9.687 62 HH2 DTR 8 HH2 DTR 8 -5.405 -5.691 -9.855 63 HZ3 DTR 8 HZ3 DTR 8 -6.553 -6.492 -7.855 64 HE3 DTR 8 HE3 DTR 8 -5.776 -5.876 -5.606 65 H LYS 9 HN LYS 9 -6.401 -2.135 -5.042 66 HA LYS 9 HA LYS 9 -4.347 -0.111 -5.363 67 HB2 LYS 9 HB2 LYS 9 -5.652 0.593 -7.308 68 HB3 LYS 9 HB1 LYS 9 -5.345 -1.139 -7.353 69 HG2 LYS 9 HG2 LYS 9 -7.615 -1.523 -6.447 70 HG3 LYS 9 HG1 LYS 9 -7.907 0.210 -6.544 71 HD2 LYS 9 HD2 LYS 9 -8.872 -0.766 -8.480 72 HD3 LYS 9 HD1 LYS 9 -7.399 0.056 -8.998 73 HE2 LYS 9 HE2 LYS 9 -6.204 -2.021 -9.093 74 HE3 LYS 9 HE1 LYS 9 -7.561 -2.886 -8.372 75 HZ1 LYS 9 HZ1 LYS 9 -8.883 -2.290 -10.345 76 HZ2 LYS 9 HZ2 LYS 9 -7.543 -3.250 -10.726 77 HZ3 LYS 9 HZ3 LYS 9 -7.510 -1.583 -11.043 78 H THR 10 HN THR 10 -6.937 -0.505 -3.373 79 HA THR 10 HA THR 10 -8.031 2.146 -3.465 80 HB THR 10 HB THR 10 -8.316 0.204 -1.179 81 HG1 THR 10 HG1 THR 10 -9.622 0.217 -3.721 82 HG21 THR 10 HG21 THR 10 -10.188 2.257 -2.372 83 HG22 THR 10 HG22 THR 10 -9.280 2.441 -0.870 84 HG23 THR 10 HG23 THR 10 -10.544 1.217 -0.995 85 H PHE 11 HN PHE 11 -5.433 0.576 -1.757 86 HA PHE 11 HA PHE 11 -4.905 3.076 -0.319 87 HB2 PHE 11 HB2 PHE 11 -5.748 1.360 1.233 88 HB3 PHE 11 HB1 PHE 11 -4.462 0.270 0.725 89 HD1 PHE 11 HD1 PHE 11 -5.327 3.177 2.729 90 HD2 PHE 11 HD2 PHE 11 -2.146 0.689 1.389 91 HE1 PHE 11 HE1 PHE 11 -3.872 4.094 4.487 92 HE2 PHE 11 HE2 PHE 11 -0.687 1.600 3.145 93 HZ PHE 11 HZ PHE 11 -1.548 3.305 4.696 94 H THR 12 HN THR 12 -2.860 3.861 -1.409 95 HA THR 12 HA THR 12 -0.839 1.760 -1.678 96 HB THR 12 HB THR 12 -1.685 2.195 -3.912 97 HG1 THR 12 HG1 THR 12 0.592 3.476 -4.432 98 HG21 THR 12 HG21 THR 12 -2.553 4.455 -3.614 99 HG22 THR 12 HG22 THR 12 -1.441 4.393 -4.981 100 HG23 THR 12 HG23 THR 12 -0.912 5.078 -3.444 101 H SER 13 HN SER 13 0.753 2.196 -0.341 102 HA SER 13 HA SER 13 1.659 4.975 -0.116 103 HB2 SER 13 HB2 SER 13 1.437 2.989 2.155 104 HB3 SER 13 HB1 SER 13 2.126 4.610 2.275 105 HG SER 13 HG SER 13 -0.322 4.682 1.136 106 H CYS 14 HN CYS 14 3.664 5.061 -0.998 107 HA CYS 14 HA CYS 14 5.504 2.837 -0.436 108 HB2 CYS 14 HB2 CYS 14 5.488 4.874 -2.670 109 HB3 CYS 14 HB1 CYS 14 6.834 3.782 -2.362 110 H LYS 15 HN LYS 15 7.067 3.213 0.962 111 HA LYS 15 HA LYS 15 7.346 5.622 2.353 112 HB2 LYS 15 HB2 LYS 15 8.053 3.425 3.246 113 HB3 LYS 15 HB1 LYS 15 9.384 3.402 2.094 114 HG2 LYS 15 HG2 LYS 15 10.184 5.539 3.125 115 HG3 LYS 15 HG1 LYS 15 8.966 5.307 4.378 116 HD2 LYS 15 HD2 LYS 15 9.996 3.186 4.996 117 HD3 LYS 15 HD1 LYS 15 11.201 3.391 3.721 118 HE2 LYS 15 HE2 LYS 15 10.790 5.184 6.110 119 HE3 LYS 15 HE1 LYS 15 12.123 4.054 5.866 120 HZ1 LYS 15 HZ1 LYS 15 12.971 5.352 4.114 121 HZ2 LYS 15 HZ2 LYS 15 12.585 6.461 5.341 122 HZ3 LYS 15 HZ3 LYS 15 11.563 6.291 3.999 123 H21 OCA 101 HA1 OCT 1 7.418 -1.036 2.310 124 H22 OCA 101 HA2 OCT 1 7.368 -2.699 2.890 125 H31 OCA 101 HB1 OCT 1 9.591 -0.711 3.347 126 H32 OCA 101 HB2 OCT 1 9.607 -2.395 3.878 127 H41 OCA 101 HC1 OCT 1 7.188 -1.404 4.815 128 H42 OCA 101 HC2 OCT 1 8.646 -1.702 5.765 129 H51 OCA 101 HD1 OCT 1 8.642 0.845 4.311 130 H52 OCA 101 HD2 OCT 1 7.393 0.706 5.550 131 H61 OCA 101 HE1 OCT 1 9.548 -0.285 6.870 132 H62 OCA 101 HE2 OCT 1 10.312 0.916 5.827 133 H71 OCA 101 HF1 OCT 1 9.734 1.942 7.936 134 H72 OCA 101 HF2 OCT 1 8.700 2.606 6.666 135 H81 OCA 101 HG1 OCT 1 7.338 2.181 8.582 136 H82 OCA 101 HG2 OCT 1 7.965 0.539 8.726 137 H83 OCA 101 HG3 OCT 1 6.942 0.975 7.358
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