NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
496081 | 2l2z | 17156 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 HC3 QUA 0 HC3 QUA 0 -0.532 -2.619 -2.110 2 HC8 QUA 0 HC8 QUA 0 -5.609 -1.897 0.497 3 H16 QUA 0 H16 QUA 0 -5.299 0.056 -0.965 4 HC71 QUA 0 HC71 QUA 0 -7.569 -2.575 -1.033 5 H13 QUA 0 H13 QUA 0 -2.959 -3.265 -4.763 6 H15 QUA 0 H15 QUA 0 -0.441 -3.975 -4.702 7 HC5 QUA 0 HC5 QUA 0 -4.914 -3.345 -4.151 8 H141 QUA 0 H141 QUA 0 -3.307 -5.376 -3.579 9 H142 QUA 0 H142 QUA 0 -1.601 -5.410 -3.134 10 H143 QUA 0 H143 QUA 0 -2.072 -5.539 -4.827 11 HC6 QUA 0 HC6 QUA 0 -7.072 -3.540 -3.255 12 H ILE 1 H ILE 1 -5.506 -4.537 -0.438 13 HA ILE 1 HA ILE 1 -7.154 -3.154 1.236 14 HB ILE 1 HB ILE 1 -8.330 -5.115 2.296 15 HG12 ILE 1 HG12 ILE 1 -7.776 -6.415 -0.385 16 HG13 ILE 1 HG13 ILE 1 -7.035 -6.890 1.138 17 HG21 ILE 1 HG21 ILE 1 -10.255 -4.936 0.880 18 HG22 ILE 1 HG22 ILE 1 -9.259 -4.454 -0.493 19 HG23 ILE 1 HG23 ILE 1 -9.431 -3.377 0.894 20 HD11 ILE 1 HD11 ILE 1 -9.921 -7.129 0.347 21 HD12 ILE 1 HD12 ILE 1 -9.337 -7.385 1.991 22 HD13 ILE 1 HD13 ILE 1 -8.775 -8.425 0.682 23 H ALA 2 H ALA 2 -4.763 -5.389 0.422 24 HA ALA 2 HA ALA 2 -3.298 -4.869 2.792 25 HB1 ALA 2 HB1 ALA 2 -4.257 -7.696 2.364 26 HB2 ALA 2 HB2 ALA 2 -4.726 -6.628 3.686 27 HB3 ALA 2 HB3 ALA 2 -3.060 -7.191 3.556 28 H DHA 3 H DHA 3 -1.248 -4.808 2.249 29 HB1 DHA 3 HB1 DHA 3 -0.594 -6.843 -0.759 30 HB2 DHA 3 HB2 DHA 3 1.013 -5.963 -1.065 31 H ALA 4 H ALA 4 1.896 -4.465 -0.739 32 HA ALA 4 HA ALA 4 2.629 -2.621 1.406 33 HB1 ALA 4 HB1 ALA 4 4.648 -3.648 1.852 34 HB2 ALA 4 HB2 ALA 4 4.660 -4.514 0.313 35 HB3 ALA 4 HB3 ALA 4 3.562 -5.021 1.601 36 H SER 5 H SER 5 3.084 -0.715 0.520 37 HB2 SER 5 HB2 SER 5 5.206 -1.153 -2.499 38 HB3 SER 5 HB3 SER 5 5.286 0.597 -2.694 39 HB BB9 6 HB BB9 6 1.137 -1.330 -5.477 40 H THR 7 H THR 7 -0.149 1.937 -2.606 41 HA THR 7 HA THR 7 -2.563 2.002 -4.231 42 HB THR 7 HB THR 7 -2.614 0.400 -2.073 43 HG1 THR 7 HG1 THR 7 -4.603 1.997 -3.281 44 HG21 THR 7 HG21 THR 7 -2.175 2.374 -0.550 45 HG22 THR 7 HG22 THR 7 -3.596 1.409 -0.161 46 HG23 THR 7 HG23 THR 7 -3.783 2.959 -0.980 47 H DBU 8 H1 DBU 8 -4.031 3.790 -3.391 48 HB DBU 8 HB1 DBU 8 -2.935 7.678 -3.643 49 HG1 DBU 8 HG1 DBU 8 -1.344 7.099 -5.376 50 HG2 DBU 8 HG2 DBU 8 -2.355 5.695 -5.715 51 HG3 DBU 8 HG3 DBU 8 -1.031 5.567 -4.555 52 HA DCY 9 HA DCY 9 -6.700 6.507 -0.757 53 HB2 DCY 9 HB2 DCY 9 -5.719 8.351 0.305 54 HB3 DCY 9 HB3 DCY 9 -4.209 7.459 0.625 55 H TS9 10 HN1 TS9 10 -4.952 3.989 0.604 56 HA TS9 10 HA TS9 10 -6.619 4.201 3.022 57 HG3 TS9 10 HG3 TS9 10 -4.764 1.700 1.369 58 HG21 TS9 10 HG21 TS9 10 -6.857 1.810 4.163 59 HG22 TS9 10 HG22 TS9 10 -7.670 0.728 3.034 60 HG23 TS9 10 HG23 TS9 10 -8.267 2.372 3.266 61 HG1 TS9 10 HG1 TS9 10 -6.590 2.615 -0.015 62 HD2 TS9 10 HD2 TS9 10 -8.909 3.255 1.500 63 HD11 TS9 10 HD11 TS9 10 -7.563 0.285 0.556 64 HD12 TS9 10 HD12 TS9 10 -8.332 1.259 -0.697 65 HD13 TS9 10 HD13 TS9 10 -9.040 1.179 0.916 66 HB BB9 11 HB BB9 11 -2.523 3.848 6.064 67 H THR 12 H THR 12 -1.937 1.469 2.238 68 HA THR 12 HA THR 12 0.663 0.938 3.525 69 HB THR 12 HB THR 12 0.738 -1.196 2.254 70 HG21 THR 12 HG21 THR 12 -0.049 -1.203 4.558 71 HG22 THR 12 HG22 THR 12 -0.978 -2.356 3.598 72 HG23 THR 12 HG23 THR 12 -1.679 -0.794 4.024 73 HB BB9 13 HB BB9 13 1.522 3.445 -1.278 74 HC BB9 13 HC BB9 13 3.757 2.089 -1.560 75 H DSN 14 HN DSN 14 4.480 2.373 0.661 76 HA DSN 14 H2 DSN 14 6.227 2.024 -0.850 77 HB2 DSN 14 HB2 DSN 14 5.851 -0.898 -0.132 78 HB3 DSN 14 HB3 DSN 14 7.070 -0.235 -1.222 79 HB BB9 15 HB BB9 15 7.777 2.092 4.387 80 H DHA 16 H DHA 16 10.116 0.257 1.002 81 HB1 DHA 16 HB1 DHA 16 12.452 0.549 3.863 82 HB2 DHA 16 HB2 DHA 16 13.832 -0.240 2.884 83 H DHA 17 HN DHA 17 14.279 -0.968 1.383 84 HB1 DHA 17 HB1 DHA 17 12.791 -1.493 -1.967 85 HB2 DHA 17 HB2 DHA 17 14.363 -2.277 -2.599 86 HN1 NH2 18 HT1 DHA 18 17.352 -2.951 -1.162 87 HN2 NH2 18 HT2 DHA 18 16.020 -2.776 -2.217 Start of MODEL 2 1 HC3 QUA 0 HC3 QUA 0 -0.569 -2.645 -2.099 2 HC8 QUA 0 HC8 QUA 0 -5.625 -1.945 0.556 3 H16 QUA 0 H16 QUA 0 -5.816 0.036 -0.297 4 HC71 QUA 0 HC71 QUA 0 -7.594 -2.660 -0.940 5 H13 QUA 0 H13 QUA 0 -3.016 -3.306 -4.727 6 H15 QUA 0 H15 QUA 0 -0.327 -3.701 -3.916 7 HC5 QUA 0 HC5 QUA 0 -4.972 -3.391 -4.098 8 H141 QUA 0 H141 QUA 0 -1.675 -5.442 -3.072 9 H142 QUA 0 H142 QUA 0 -2.098 -5.583 -4.779 10 H143 QUA 0 H143 QUA 0 -3.367 -5.414 -3.567 11 HC6 QUA 0 HC6 QUA 0 -7.118 -3.604 -3.173 12 H ILE 1 H ILE 1 -5.487 -4.588 -0.381 13 HA ILE 1 HA ILE 1 -7.137 -3.244 1.324 14 HB ILE 1 HB ILE 1 -8.229 -5.279 2.388 15 HG12 ILE 1 HG12 ILE 1 -7.817 -6.436 -0.382 16 HG13 ILE 1 HG13 ILE 1 -6.950 -6.960 1.057 17 HG21 ILE 1 HG21 ILE 1 -9.417 -3.490 1.138 18 HG22 ILE 1 HG22 ILE 1 -10.218 -5.060 1.060 19 HG23 ILE 1 HG23 ILE 1 -9.286 -4.476 -0.319 20 HD11 ILE 1 HD11 ILE 1 -9.147 -7.580 2.058 21 HD12 ILE 1 HD12 ILE 1 -8.692 -8.516 0.635 22 HD13 ILE 1 HD13 ILE 1 -9.890 -7.230 0.499 23 H ALA 2 H ALA 2 -4.729 -5.458 0.474 24 HA ALA 2 HA ALA 2 -3.246 -4.928 2.832 25 HB1 ALA 2 HB1 ALA 2 -4.657 -6.710 3.719 26 HB2 ALA 2 HB2 ALA 2 -2.978 -7.238 3.598 27 HB3 ALA 2 HB3 ALA 2 -4.159 -7.769 2.400 28 H DHA 3 H DHA 3 -1.207 -4.836 2.273 29 HB1 DHA 3 HB1 DHA 3 -0.544 -6.857 -0.744 30 HB2 DHA 3 HB2 DHA 3 1.049 -5.954 -1.058 31 H ALA 4 H ALA 4 1.905 -4.442 -0.738 32 HA ALA 4 HA ALA 4 2.639 -2.599 1.408 33 HB1 ALA 4 HB1 ALA 4 3.598 -4.966 1.639 34 HB2 ALA 4 HB2 ALA 4 4.700 -3.591 1.804 35 HB3 ALA 4 HB3 ALA 4 4.652 -4.511 0.298 36 H SER 5 H SER 5 3.016 -0.691 0.501 37 HB2 SER 5 HB2 SER 5 5.176 -1.108 -2.498 38 HB3 SER 5 HB3 SER 5 5.229 0.641 -2.709 39 HB BB9 6 HB BB9 6 1.114 -1.383 -5.479 40 H THR 7 H THR 7 -0.113 2.004 -2.731 41 HA THR 7 HA THR 7 -2.459 2.187 -4.424 42 HB THR 7 HB THR 7 -2.733 0.436 -2.475 43 HG1 THR 7 HG1 THR 7 -4.805 0.657 -2.951 44 HG21 THR 7 HG21 THR 7 -3.559 1.270 -0.421 45 HG22 THR 7 HG22 THR 7 -3.612 2.925 -1.022 46 HG23 THR 7 HG23 THR 7 -2.061 2.142 -0.730 47 H DBU 8 H1 DBU 8 -3.948 3.947 -3.452 48 HB DBU 8 HB1 DBU 8 -2.754 7.817 -3.535 49 HG1 DBU 8 HG1 DBU 8 -2.190 5.861 -5.660 50 HG2 DBU 8 HG2 DBU 8 -0.859 5.749 -4.509 51 HG3 DBU 8 HG3 DBU 8 -1.202 7.282 -5.314 52 HA DCY 9 HA DCY 9 -6.566 6.620 -0.725 53 HB2 DCY 9 HB2 DCY 9 -5.564 8.422 0.390 54 HB3 DCY 9 HB3 DCY 9 -4.063 7.501 0.682 55 H TS9 10 HN1 TS9 10 -4.898 4.029 0.585 56 HA TS9 10 HA TS9 10 -6.624 4.211 2.964 57 HG3 TS9 10 HG3 TS9 10 -5.776 0.606 1.267 58 HG21 TS9 10 HG21 TS9 10 -6.936 1.795 4.031 59 HG22 TS9 10 HG22 TS9 10 -7.730 0.757 2.848 60 HG23 TS9 10 HG23 TS9 10 -8.308 2.404 3.106 61 HG1 TS9 10 HG1 TS9 10 -6.523 2.694 -0.116 62 HD2 TS9 10 HD2 TS9 10 -8.623 3.760 0.049 63 HD11 TS9 10 HD11 TS9 10 -9.066 1.355 0.674 64 HD12 TS9 10 HD12 TS9 10 -7.615 0.385 0.434 65 HD13 TS9 10 HD13 TS9 10 -8.241 1.376 -0.884 66 HB BB9 11 HB BB9 11 -2.638 3.703 6.128 67 H THR 12 H THR 12 -1.972 1.429 2.250 68 HA THR 12 HA THR 12 0.632 0.913 3.538 69 HB THR 12 HB THR 12 0.732 -1.217 2.255 70 HG21 THR 12 HG21 THR 12 -0.931 -2.419 3.617 71 HG22 THR 12 HG22 THR 12 -1.681 -0.881 4.045 72 HG23 THR 12 HG23 THR 12 -0.037 -1.237 4.573 73 HB BB9 13 HB BB9 13 1.408 3.443 -1.267 74 HC BB9 13 HC BB9 13 3.648 2.119 -1.586 75 H DSN 14 HN DSN 14 4.399 2.442 0.619 76 HA DSN 14 H2 DSN 14 6.148 2.096 -0.888 77 HB2 DSN 14 HB2 DSN 14 5.809 -0.820 -0.131 78 HB3 DSN 14 HB3 DSN 14 7.022 -0.157 -1.229 79 HB BB9 15 HB BB9 15 7.661 1.766 4.436 80 H DHA 16 H DHA 16 10.180 1.809 0.706 81 HB1 DHA 16 HB1 DHA 16 12.548 1.996 3.547 82 HB2 DHA 16 HB2 DHA 16 14.007 2.142 2.392 83 H DHA 17 HN DHA 17 14.516 2.196 0.734 84 HB1 DHA 17 HB1 DHA 17 12.954 2.291 -2.624 85 HB2 DHA 17 HB2 DHA 17 14.623 2.404 -3.454 86 HN1 NH2 18 HT1 DHA 18 17.794 2.464 -2.271 87 HN2 NH2 18 HT2 DHA 18 16.383 2.461 -3.230 Start of MODEL 3 1 HC3 QUA 0 HC3 QUA 0 -0.537 -2.568 -2.111 2 HC8 QUA 0 HC8 QUA 0 -5.604 -1.774 0.499 3 H16 QUA 0 H16 QUA 0 -5.447 0.239 -0.578 4 HC71 QUA 0 HC71 QUA 0 -7.573 -2.422 -1.026 5 H13 QUA 0 H13 QUA 0 -2.976 -3.139 -4.771 6 H15 QUA 0 H15 QUA 0 -0.353 -3.843 -4.303 7 HC5 QUA 0 HC5 QUA 0 -4.935 -3.180 -4.165 8 H141 QUA 0 H141 QUA 0 -2.155 -5.431 -4.858 9 H142 QUA 0 H142 QUA 0 -3.361 -5.250 -3.584 10 H143 QUA 0 H143 QUA 0 -1.648 -5.325 -3.172 11 HC6 QUA 0 HC6 QUA 0 -7.097 -3.351 -3.266 12 H ILE 1 H ILE 1 -5.519 -4.407 -0.469 13 HA ILE 1 HA ILE 1 -7.190 -3.047 1.220 14 HB ILE 1 HB ILE 1 -8.288 -5.063 2.279 15 HG12 ILE 1 HG12 ILE 1 -7.773 -6.302 -0.437 16 HG13 ILE 1 HG13 ILE 1 -6.935 -6.759 1.041 17 HG21 ILE 1 HG21 ILE 1 -9.269 -4.365 -0.485 18 HG22 ILE 1 HG22 ILE 1 -9.469 -3.340 0.936 19 HG23 ILE 1 HG23 ILE 1 -10.237 -4.926 0.880 20 HD11 ILE 1 HD11 ILE 1 -9.147 -7.387 2.005 21 HD12 ILE 1 HD12 ILE 1 -8.635 -8.363 0.629 22 HD13 ILE 1 HD13 ILE 1 -9.853 -7.106 0.413 23 H ALA 2 H ALA 2 -4.836 -5.400 0.433 24 HA ALA 2 HA ALA 2 -3.338 -4.801 2.782 25 HB1 ALA 2 HB1 ALA 2 -4.790 -6.569 3.655 26 HB2 ALA 2 HB2 ALA 2 -3.105 -7.090 3.591 27 HB3 ALA 2 HB3 ALA 2 -4.247 -7.645 2.367 28 H DHA 3 H DHA 3 -1.278 -4.767 2.266 29 HB1 DHA 3 HB1 DHA 3 -0.636 -6.777 -0.761 30 HB2 DHA 3 HB2 DHA 3 0.984 -5.915 -1.051 31 H ALA 4 H ALA 4 1.873 -4.426 -0.713 32 HA ALA 4 HA ALA 4 2.636 -2.611 1.444 33 HB1 ALA 4 HB1 ALA 4 4.641 -3.672 1.895 34 HB2 ALA 4 HB2 ALA 4 4.629 -4.554 0.366 35 HB3 ALA 4 HB3 ALA 4 3.522 -5.022 1.662 36 H SER 5 H SER 5 3.069 -0.711 0.529 37 HB2 SER 5 HB2 SER 5 5.226 -1.187 -2.465 38 HB3 SER 5 HB3 SER 5 5.302 0.559 -2.689 39 HB BB9 6 HB BB9 6 1.181 -1.420 -5.468 40 H THR 7 H THR 7 -0.112 1.935 -2.700 41 HA THR 7 HA THR 7 -2.516 1.959 -4.329 42 HB THR 7 HB THR 7 -2.617 0.315 -2.248 43 HG1 THR 7 HG1 THR 7 -4.866 1.978 -2.550 44 HG21 THR 7 HG21 THR 7 -3.677 2.837 -0.983 45 HG22 THR 7 HG22 THR 7 -2.061 2.214 -0.656 46 HG23 THR 7 HG23 THR 7 -3.475 1.245 -0.252 47 H DBU 8 H1 DBU 8 -4.052 3.686 -3.380 48 HB DBU 8 HB1 DBU 8 -3.062 7.605 -3.688 49 HG1 DBU 8 HG1 DBU 8 -1.503 7.066 -5.458 50 HG2 DBU 8 HG2 DBU 8 -2.451 5.607 -5.745 51 HG3 DBU 8 HG3 DBU 8 -1.098 5.568 -4.614 52 HA DCY 9 HA DCY 9 -6.755 6.352 -0.746 53 HB2 DCY 9 HB2 DCY 9 -5.818 8.239 0.277 54 HB3 DCY 9 HB3 DCY 9 -4.275 7.398 0.586 55 H TS9 10 HN1 TS9 10 -4.994 3.864 0.596 56 HA TS9 10 HA TS9 10 -6.634 4.087 3.030 57 HG3 TS9 10 HG3 TS9 10 -4.866 1.540 1.184 58 HG21 TS9 10 HG21 TS9 10 -6.755 1.681 4.204 59 HG22 TS9 10 HG22 TS9 10 -7.570 0.573 3.102 60 HG23 TS9 10 HG23 TS9 10 -8.210 2.198 3.353 61 HG1 TS9 10 HG1 TS9 10 -6.647 2.473 0.017 62 HD2 TS9 10 HD2 TS9 10 -8.989 3.259 0.547 63 HD11 TS9 10 HD11 TS9 10 -8.437 1.127 -0.580 64 HD12 TS9 10 HD12 TS9 10 -9.050 1.036 1.071 65 HD13 TS9 10 HD13 TS9 10 -7.593 0.150 0.622 66 HB BB9 11 HB BB9 11 -2.522 3.845 6.062 67 H THR 12 H THR 12 -1.914 1.458 2.248 68 HA THR 12 HA THR 12 0.692 0.944 3.531 69 HB THR 12 HB THR 12 0.767 -1.194 2.259 70 HG21 THR 12 HG21 THR 12 0.003 -1.208 4.571 71 HG22 THR 12 HG22 THR 12 -0.936 -2.359 3.620 72 HG23 THR 12 HG23 THR 12 -1.633 -0.799 4.055 73 HB BB9 13 HB BB9 13 1.521 3.431 -1.289 74 HC BB9 13 HC BB9 13 3.746 2.067 -1.590 75 H DSN 14 HN DSN 14 4.487 2.402 0.616 76 HA DSN 14 H2 DSN 14 6.235 2.017 -0.885 77 HB2 DSN 14 HB2 DSN 14 5.850 -0.885 -0.094 78 HB3 DSN 14 HB3 DSN 14 7.079 -0.254 -1.194 79 HB BB9 15 HB BB9 15 7.708 1.901 4.434 80 H DHA 16 H DHA 16 10.285 1.188 0.806 81 HB1 DHA 16 HB1 DHA 16 12.596 1.763 3.642 82 HB2 DHA 16 HB2 DHA 16 14.087 1.465 2.559 83 H DHA 17 HN DHA 17 14.636 1.077 0.964 84 HB1 DHA 17 HB1 DHA 17 13.169 0.277 -2.342 85 HB2 DHA 17 HB2 DHA 17 14.862 0.072 -3.102 86 HN1 NH2 18 HT1 DHA 18 18.001 0.355 -1.861 87 HN2 NH2 18 HT2 DHA 18 16.618 0.126 -2.834 Start of MODEL 4 1 HC3 QUA 0 HC3 QUA 0 -0.588 -2.568 -2.115 2 HC8 QUA 0 HC8 QUA 0 -5.630 -1.986 0.592 3 H16 QUA 0 H16 QUA 0 -5.360 -0.002 -0.864 4 HC71 QUA 0 HC71 QUA 0 -7.607 -2.649 -0.923 5 H13 QUA 0 H13 QUA 0 -3.038 -3.167 -4.748 6 H15 QUA 0 H15 QUA 0 -0.775 -3.626 -5.231 7 HC5 QUA 0 HC5 QUA 0 -4.994 -3.314 -4.101 8 H141 QUA 0 H141 QUA 0 -1.689 -5.370 -3.189 9 H142 QUA 0 H142 QUA 0 -2.178 -5.449 -4.882 10 H143 QUA 0 H143 QUA 0 -3.399 -5.306 -3.617 11 HC6 QUA 0 HC6 QUA 0 -7.135 -3.560 -3.174 12 H ILE 1 H ILE 1 -5.515 -4.604 -0.405 13 HA ILE 1 HA ILE 1 -7.216 -3.286 1.306 14 HB ILE 1 HB ILE 1 -8.171 -5.381 2.391 15 HG12 ILE 1 HG12 ILE 1 -7.802 -6.536 -0.382 16 HG13 ILE 1 HG13 ILE 1 -6.776 -6.950 0.986 17 HG21 ILE 1 HG21 ILE 1 -10.178 -5.308 1.047 18 HG22 ILE 1 HG22 ILE 1 -9.283 -4.610 -0.302 19 HG23 ILE 1 HG23 ILE 1 -9.498 -3.686 1.184 20 HD11 ILE 1 HD11 ILE 1 -8.784 -7.773 2.176 21 HD12 ILE 1 HD12 ILE 1 -8.426 -8.656 0.692 22 HD13 ILE 1 HD13 ILE 1 -9.728 -7.465 0.718 23 H ALA 2 H ALA 2 -4.769 -5.534 0.494 24 HA ALA 2 HA ALA 2 -3.248 -4.847 2.797 25 HB1 ALA 2 HB1 ALA 2 -4.603 -6.616 3.779 26 HB2 ALA 2 HB2 ALA 2 -2.921 -7.130 3.637 27 HB3 ALA 2 HB3 ALA 2 -4.122 -7.715 2.486 28 H DHA 3 H DHA 3 -1.201 -4.781 2.242 29 HB1 DHA 3 HB1 DHA 3 -0.604 -6.780 -0.806 30 HB2 DHA 3 HB2 DHA 3 1.002 -5.900 -1.126 31 H ALA 4 H ALA 4 1.888 -4.393 -0.790 32 HA ALA 4 HA ALA 4 2.701 -2.639 1.401 33 HB1 ALA 4 HB1 ALA 4 4.637 -4.583 0.209 34 HB2 ALA 4 HB2 ALA 4 3.594 -5.034 1.559 35 HB3 ALA 4 HB3 ALA 4 4.744 -3.700 1.736 36 H SER 5 H SER 5 3.045 -0.712 0.506 37 HB2 SER 5 HB2 SER 5 5.224 -1.076 -2.486 38 HB3 SER 5 HB3 SER 5 5.257 0.676 -2.679 39 HB BB9 6 HB BB9 6 1.173 -1.384 -5.484 40 H THR 7 H THR 7 -0.128 1.940 -2.694 41 HA THR 7 HA THR 7 -2.462 2.103 -4.408 42 HB THR 7 HB THR 7 -2.674 0.410 -2.333 43 HG1 THR 7 HG1 THR 7 -4.381 0.540 -3.668 44 HG21 THR 7 HG21 THR 7 -3.836 2.942 -1.178 45 HG22 THR 7 HG22 THR 7 -2.263 2.309 -0.702 46 HG23 THR 7 HG23 THR 7 -3.714 1.353 -0.424 47 H DBU 8 H1 DBU 8 -3.959 3.873 -3.451 48 HB DBU 8 HB1 DBU 8 -2.775 7.741 -3.609 49 HG1 DBU 8 HG1 DBU 8 -1.218 7.173 -5.373 50 HG2 DBU 8 HG2 DBU 8 -2.246 5.785 -5.725 51 HG3 DBU 8 HG3 DBU 8 -0.913 5.625 -4.579 52 HA DCY 9 HA DCY 9 -6.547 6.563 -0.722 53 HB2 DCY 9 HB2 DCY 9 -5.552 8.407 0.330 54 HB3 DCY 9 HB3 DCY 9 -4.035 7.514 0.623 55 H TS9 10 HN1 TS9 10 -5.012 3.938 0.524 56 HA TS9 10 HA TS9 10 -6.643 4.211 2.954 57 HG3 TS9 10 HG3 TS9 10 -5.757 0.462 2.243 58 HG21 TS9 10 HG21 TS9 10 -6.946 1.817 4.076 59 HG22 TS9 10 HG22 TS9 10 -7.756 0.755 2.926 60 HG23 TS9 10 HG23 TS9 10 -8.332 2.406 3.159 61 HG1 TS9 10 HG1 TS9 10 -6.593 2.609 -0.100 62 HD2 TS9 10 HD2 TS9 10 -8.945 3.402 1.246 63 HD11 TS9 10 HD11 TS9 10 -7.722 0.361 0.447 64 HD12 TS9 10 HD12 TS9 10 -8.458 1.399 -0.774 65 HD13 TS9 10 HD13 TS9 10 -9.132 1.340 0.853 66 HB BB9 11 HB BB9 11 -2.644 3.728 6.106 67 H THR 12 H THR 12 -1.982 1.425 2.244 68 HA THR 12 HA THR 12 0.625 0.923 3.534 69 HB THR 12 HB THR 12 0.724 -1.221 2.271 70 HG21 THR 12 HG21 THR 12 -1.678 -0.873 4.072 71 HG22 THR 12 HG22 THR 12 -0.029 -1.223 4.592 72 HG23 THR 12 HG23 THR 12 -0.929 -2.414 3.652 73 HB BB9 13 HB BB9 13 1.363 3.364 -1.330 74 HC BB9 13 HC BB9 13 3.672 2.123 -1.554 75 H DSN 14 HN DSN 14 4.371 2.420 0.674 76 HA DSN 14 H2 DSN 14 6.139 2.126 -0.824 77 HB2 DSN 14 HB2 DSN 14 5.841 -0.806 -0.114 78 HB3 DSN 14 HB3 DSN 14 7.050 -0.107 -1.193 79 HB BB9 15 HB BB9 15 7.612 2.024 4.470 80 H DHA 16 H DHA 16 10.148 0.998 0.892 81 HB1 DHA 16 HB1 DHA 16 12.492 1.401 3.732 82 HB2 DHA 16 HB2 DHA 16 13.953 0.966 2.655 83 H DHA 17 HN DHA 17 14.467 0.471 1.075 84 HB1 DHA 17 HB1 DHA 17 12.979 0.098 -2.294 85 HB2 DHA 17 HB2 DHA 17 14.632 -0.364 -3.030 86 HN1 NH2 18 HT1 DHA 17 17.725 -0.740 -1.715 87 HN2 NH2 18 HT2 DHA 17 16.354 -0.648 -2.728 Start of MODEL 5 1 HC3 QUA 0 HC3 QUA 0 -0.569 -2.615 -2.122 2 HC8 QUA 0 HC8 QUA 0 -5.619 -1.949 0.549 3 H16 QUA 0 H16 QUA 0 -6.071 -0.553 -1.889 4 HC71 QUA 0 HC71 QUA 0 -7.592 -2.643 -0.954 5 H13 QUA 0 H13 QUA 0 -3.017 -3.247 -4.753 6 H15 QUA 0 H15 QUA 0 -0.837 -3.547 -5.333 7 HC5 QUA 0 HC5 QUA 0 -4.971 -3.352 -4.118 8 H141 QUA 0 H141 QUA 0 -1.666 -5.417 -3.151 9 H142 QUA 0 H142 QUA 0 -2.155 -5.529 -4.843 10 H143 QUA 0 H143 QUA 0 -3.375 -5.365 -3.580 11 HC6 QUA 0 HC6 QUA 0 -7.116 -3.575 -3.194 12 H ILE 1 H ILE 1 -5.488 -4.577 -0.399 13 HA ILE 1 HA ILE 1 -7.212 -3.254 1.282 14 HB ILE 1 HB ILE 1 -8.217 -5.293 2.370 15 HG12 ILE 1 HG12 ILE 1 -7.624 -6.583 -0.305 16 HG13 ILE 1 HG13 ILE 1 -6.758 -6.945 1.184 17 HG21 ILE 1 HG21 ILE 1 -10.154 -5.311 0.940 18 HG22 ILE 1 HG22 ILE 1 -9.202 -4.716 -0.420 19 HG23 ILE 1 HG23 ILE 1 -9.484 -3.680 0.978 20 HD11 ILE 1 HD11 ILE 1 -8.366 -8.656 0.820 21 HD12 ILE 1 HD12 ILE 1 -9.655 -7.475 0.585 22 HD13 ILE 1 HD13 ILE 1 -8.920 -7.675 2.177 23 H ALA 2 H ALA 2 -4.757 -5.495 0.507 24 HA ALA 2 HA ALA 2 -3.256 -4.824 2.826 25 HB1 ALA 2 HB1 ALA 2 -4.649 -6.595 3.775 26 HB2 ALA 2 HB2 ALA 2 -2.961 -7.095 3.681 27 HB3 ALA 2 HB3 ALA 2 -4.125 -7.692 2.497 28 H DHA 3 H DHA 3 -1.193 -4.797 2.301 29 HB1 DHA 3 HB1 DHA 3 -0.579 -6.812 -0.730 30 HB2 DHA 3 HB2 DHA 3 1.025 -5.931 -1.050 31 H ALA 4 H ALA 4 1.895 -4.420 -0.736 32 HA ALA 4 HA ALA 4 2.684 -2.613 1.419 33 HB1 ALA 4 HB1 ALA 4 3.603 -5.002 1.617 34 HB2 ALA 4 HB2 ALA 4 4.727 -3.646 1.794 35 HB3 ALA 4 HB3 ALA 4 4.658 -4.546 0.276 36 H SER 5 H SER 5 3.054 -0.703 0.505 37 HB2 SER 5 HB2 SER 5 5.171 -1.120 -2.532 38 HB3 SER 5 HB3 SER 5 5.228 0.630 -2.729 39 HB BB9 6 HB BB9 6 1.074 -1.404 -5.448 40 H THR 7 H THR 7 -0.128 1.980 -2.684 41 HA THR 7 HA THR 7 -2.502 2.137 -4.344 42 HB THR 7 HB THR 7 -2.696 0.462 -2.273 43 HG1 THR 7 HG1 THR 7 -4.947 0.857 -2.408 44 HG21 THR 7 HG21 THR 7 -3.717 3.021 -1.047 45 HG22 THR 7 HG22 THR 7 -2.150 2.322 -0.647 46 HG23 THR 7 HG23 THR 7 -3.625 1.420 -0.313 47 H DBU 8 H1 DBU 8 -3.952 3.935 -3.434 48 HB DBU 8 HB1 DBU 8 -2.754 7.801 -3.527 49 HG1 DBU 8 HG1 DBU 8 -0.874 5.708 -4.498 50 HG2 DBU 8 HG2 DBU 8 -1.184 7.257 -5.287 51 HG3 DBU 8 HG3 DBU 8 -2.196 5.861 -5.657 52 HA DCY 9 HA DCY 9 -6.571 6.596 -0.712 53 HB2 DCY 9 HB2 DCY 9 -5.576 8.406 0.396 54 HB3 DCY 9 HB3 DCY 9 -4.073 7.492 0.696 55 H TS9 10 HN1 TS9 10 -4.975 3.972 0.543 56 HA TS9 10 HA TS9 10 -6.660 4.172 2.945 57 HG3 TS9 10 HG3 TS9 10 -4.872 1.629 1.154 58 HG21 TS9 10 HG21 TS9 10 -6.972 1.760 4.016 59 HG22 TS9 10 HG22 TS9 10 -7.760 0.716 2.836 60 HG23 TS9 10 HG23 TS9 10 -8.344 2.360 3.089 61 HG1 TS9 10 HG1 TS9 10 -6.560 2.634 -0.139 62 HD2 TS9 10 HD2 TS9 10 -8.076 4.136 0.008 63 HD11 TS9 10 HD11 TS9 10 -7.679 0.355 0.396 64 HD12 TS9 10 HD12 TS9 10 -8.349 1.377 -0.877 65 HD13 TS9 10 HD13 TS9 10 -9.111 1.334 0.713 66 HB BB9 11 HB BB9 11 -2.677 3.676 6.112 67 H THR 12 H THR 12 -1.956 1.460 2.206 68 HA THR 12 HA THR 12 0.630 0.931 3.526 69 HB THR 12 HB THR 12 0.746 -1.194 2.228 70 HG21 THR 12 HG21 THR 12 -1.647 -0.858 4.044 71 HG22 THR 12 HG22 THR 12 0.000 -1.249 4.542 72 HG23 THR 12 HG23 THR 12 -0.930 -2.402 3.585 73 HB BB9 13 HB BB9 13 1.476 3.468 -1.259 74 HC BB9 13 HC BB9 13 3.692 2.102 -1.589 75 H DSN 14 HN DSN 14 4.443 2.407 0.623 76 HA DSN 14 H2 DSN 14 6.180 2.067 -0.902 77 HB2 DSN 14 HB2 DSN 14 5.834 -0.854 -0.172 78 HB3 DSN 14 HB3 DSN 14 7.035 -0.185 -1.278 79 HB BB9 15 HB BB9 15 7.830 2.164 4.297 80 H DHA 16 H DHA 16 10.038 0.221 0.888 81 HB1 DHA 16 HB1 DHA 16 12.455 0.402 3.691 82 HB2 DHA 16 HB2 DHA 16 13.773 -0.445 2.675 83 H DHA 17 HN DHA 17 14.154 -1.176 1.140 84 HB1 DHA 17 HB1 DHA 17 12.493 -1.718 -2.126 85 HB2 DHA 17 HB2 DHA 17 14.013 -2.551 -2.820 86 HN1 NH2 18 HT1 NH2 18 17.055 -3.263 -1.523 87 HN2 NH2 18 HT2 NH2 18 15.675 -3.079 -2.513 Start of MODEL 6 1 HC3 QUA 0 HC3 QUA 0 -0.575 -2.602 -2.117 2 HC8 QUA 0 HC8 QUA 0 -5.630 -2.022 0.566 3 H16 QUA 0 H16 QUA 0 -7.004 -0.743 -1.206 4 HC71 QUA 0 HC71 QUA 0 -7.597 -2.710 -0.950 5 H13 QUA 0 H13 QUA 0 -3.022 -3.260 -4.748 6 H15 QUA 0 H15 QUA 0 -0.344 -3.807 -4.192 7 HC5 QUA 0 HC5 QUA 0 -4.969 -3.386 -4.113 8 H141 QUA 0 H141 QUA 0 -3.326 -5.393 -3.614 9 H142 QUA 0 H142 QUA 0 -1.629 -5.397 -3.136 10 H143 QUA 0 H143 QUA 0 -2.066 -5.520 -4.840 11 HC6 QUA 0 HC6 QUA 0 -7.111 -3.633 -3.191 12 H ILE 1 H ILE 1 -5.486 -4.634 -0.399 13 HA ILE 1 HA ILE 1 -7.219 -3.336 1.284 14 HB ILE 1 HB ILE 1 -8.179 -5.462 2.340 15 HG12 ILE 1 HG12 ILE 1 -7.802 -6.525 -0.469 16 HG13 ILE 1 HG13 ILE 1 -6.803 -7.002 0.900 17 HG21 ILE 1 HG21 ILE 1 -9.293 -4.599 -0.326 18 HG22 ILE 1 HG22 ILE 1 -9.498 -3.720 1.188 19 HG23 ILE 1 HG23 ILE 1 -10.190 -5.332 1.004 20 HD11 ILE 1 HD11 ILE 1 -9.758 -7.465 0.571 21 HD12 ILE 1 HD12 ILE 1 -8.836 -7.846 2.025 22 HD13 ILE 1 HD13 ILE 1 -8.474 -8.672 0.510 23 H ALA 2 H ALA 2 -4.736 -5.524 0.486 24 HA ALA 2 HA ALA 2 -3.250 -4.846 2.803 25 HB1 ALA 2 HB1 ALA 2 -4.603 -6.608 3.798 26 HB2 ALA 2 HB2 ALA 2 -2.920 -7.118 3.667 27 HB3 ALA 2 HB3 ALA 2 -4.115 -7.719 2.518 28 H DHA 3 H DHA 3 -1.202 -4.775 2.256 29 HB1 DHA 3 HB1 DHA 3 -0.587 -6.809 -0.765 30 HB2 DHA 3 HB2 DHA 3 1.018 -5.928 -1.087 31 H ALA 4 H ALA 4 1.892 -4.422 -0.769 32 HA ALA 4 HA ALA 4 2.685 -2.622 1.391 33 HB1 ALA 4 HB1 ALA 4 3.599 -5.029 1.551 34 HB2 ALA 4 HB2 ALA 4 4.706 -3.668 1.785 35 HB3 ALA 4 HB3 ALA 4 4.675 -4.529 0.244 36 H SER 5 H SER 5 3.072 -0.712 0.493 37 HB2 SER 5 HB2 SER 5 5.187 -1.117 -2.545 38 HB3 SER 5 HB3 SER 5 5.255 0.635 -2.721 39 HB BB9 6 HB BB9 6 1.086 -1.329 -5.478 40 H THR 7 H THR 7 -0.149 1.937 -2.589 41 HA THR 7 HA THR 7 -2.530 2.117 -4.245 42 HB THR 7 HB THR 7 -2.651 0.446 -2.127 43 HG1 THR 7 HG1 THR 7 -4.679 2.140 -3.187 44 HG21 THR 7 HG21 THR 7 -2.257 2.351 -0.530 45 HG22 THR 7 HG22 THR 7 -3.731 1.432 -0.244 46 HG23 THR 7 HG23 THR 7 -3.816 3.007 -1.029 47 H DBU 8 H1 DBU 8 -3.941 3.933 -3.435 48 HB DBU 8 HB1 DBU 8 -2.707 7.779 -3.526 49 HG1 DBU 8 HG1 DBU 8 -2.163 5.834 -5.641 50 HG2 DBU 8 HG2 DBU 8 -0.870 5.619 -4.460 51 HG3 DBU 8 HG3 DBU 8 -1.102 7.185 -5.239 52 HA DCY 9 HA DCY 9 -6.569 6.682 -0.741 53 HB2 DCY 9 HB2 DCY 9 -5.532 8.452 0.392 54 HB3 DCY 9 HB3 DCY 9 -4.068 7.486 0.715 55 H TS9 10 HN1 TS9 10 -4.910 4.074 0.581 56 HA TS9 10 HA TS9 10 -6.644 4.242 2.954 57 HG3 TS9 10 HG3 TS9 10 -5.652 0.597 2.385 58 HG21 TS9 10 HG21 TS9 10 -8.351 2.462 3.064 59 HG22 TS9 10 HG22 TS9 10 -6.997 1.839 4.005 60 HG23 TS9 10 HG23 TS9 10 -7.791 0.810 2.815 61 HG1 TS9 10 HG1 TS9 10 -6.533 2.751 -0.135 62 HD2 TS9 10 HD2 TS9 10 -7.920 4.318 0.137 63 HD11 TS9 10 HD11 TS9 10 -7.639 0.425 0.426 64 HD12 TS9 10 HD12 TS9 10 -8.179 1.397 -0.943 65 HD13 TS9 10 HD13 TS9 10 -9.093 1.414 0.565 66 HB BB9 11 HB BB9 11 -2.653 3.710 6.103 67 H THR 12 H THR 12 -1.957 1.483 2.195 68 HA THR 12 HA THR 12 0.628 0.948 3.514 69 HB THR 12 HB THR 12 0.734 -1.188 2.231 70 HG21 THR 12 HG21 THR 12 -1.667 -0.853 4.037 71 HG22 THR 12 HG22 THR 12 -0.017 -1.193 4.557 72 HG23 THR 12 HG23 THR 12 -0.907 -2.388 3.615 73 HB BB9 13 HB BB9 13 1.481 3.436 -1.301 74 HC BB9 13 HC BB9 13 3.732 2.102 -1.571 75 H DSN 14 HN DSN 14 4.455 2.370 0.654 76 HA DSN 14 H2 DSN 14 6.201 2.045 -0.864 77 HB2 DSN 14 HB2 DSN 14 5.844 -0.886 -0.179 78 HB3 DSN 14 HB3 DSN 14 7.052 -0.202 -1.271 79 HB BB9 15 HB BB9 15 7.752 1.929 4.395 80 H DHA 16 H DHA 16 10.200 0.686 0.823 81 HB1 DHA 16 HB1 DHA 16 12.446 0.424 3.750 82 HB2 DHA 16 HB2 DHA 16 13.916 0.060 2.660 83 H DHA 17 HN DHA 17 14.466 -0.166 1.033 84 HB1 DHA 17 HB1 DHA 17 13.134 0.253 -2.397 85 HB2 DHA 17 HB2 DHA 17 14.780 -0.204 -3.149 86 HN1 NH2 18 HT1 DHA 17 17.761 -1.097 -1.816 87 HN2 NH2 18 HT2 DHA 17 16.458 -0.693 -2.843 Start of MODEL 7 1 HC3 QUA 0 HC3 QUA 0 -0.550 -2.595 -2.076 2 HC8 QUA 0 HC8 QUA 0 -5.618 -1.977 0.570 3 H16 QUA 0 H16 QUA 0 -5.778 -0.440 -1.798 4 HC71 QUA 0 HC71 QUA 0 -7.583 -2.644 -0.962 5 H13 QUA 0 H13 QUA 0 -2.984 -3.233 -4.724 6 H15 QUA 0 H15 QUA 0 -0.910 -3.201 -5.381 7 HC5 QUA 0 HC5 QUA 0 -4.936 -3.343 -4.103 8 H141 QUA 0 H141 QUA 0 -2.081 -5.495 -4.823 9 H142 QUA 0 H142 QUA 0 -3.292 -5.361 -3.549 10 H143 QUA 0 H143 QUA 0 -1.578 -5.378 -3.137 11 HC6 QUA 0 HC6 QUA 0 -7.088 -3.573 -3.199 12 H ILE 1 H ILE 1 -5.504 -4.608 -0.417 13 HA ILE 1 HA ILE 1 -7.181 -3.265 1.289 14 HB ILE 1 HB ILE 1 -8.238 -5.273 2.372 15 HG12 ILE 1 HG12 ILE 1 -7.685 -6.584 -0.303 16 HG13 ILE 1 HG13 ILE 1 -6.830 -6.968 1.186 17 HG21 ILE 1 HG21 ILE 1 -9.214 -4.669 -0.417 18 HG22 ILE 1 HG22 ILE 1 -9.469 -3.631 0.986 19 HG23 ILE 1 HG23 ILE 1 -10.179 -5.243 0.944 20 HD11 ILE 1 HD11 ILE 1 -9.745 -7.409 0.599 21 HD12 ILE 1 HD12 ILE 1 -9.003 -7.646 2.181 22 HD13 ILE 1 HD13 ILE 1 -8.492 -8.632 0.812 23 H ALA 2 H ALA 2 -4.773 -5.544 0.472 24 HA ALA 2 HA ALA 2 -3.257 -4.914 2.797 25 HB1 ALA 2 HB1 ALA 2 -2.970 -7.199 3.613 26 HB2 ALA 2 HB2 ALA 2 -4.137 -7.772 2.421 27 HB3 ALA 2 HB3 ALA 2 -4.657 -6.693 3.716 28 H DHA 3 H DHA 3 -1.213 -4.837 2.242 29 HB1 DHA 3 HB1 DHA 3 -0.592 -6.827 -0.807 30 HB2 DHA 3 HB2 DHA 3 1.009 -5.937 -1.118 31 H ALA 4 H ALA 4 1.900 -4.451 -0.767 32 HA ALA 4 HA ALA 4 2.657 -2.642 1.400 33 HB1 ALA 4 HB1 ALA 4 4.619 -3.710 1.883 34 HB2 ALA 4 HB2 ALA 4 4.729 -4.457 0.287 35 HB3 ALA 4 HB3 ALA 4 3.588 -5.089 1.480 36 H SER 5 H SER 5 3.015 -0.726 0.496 37 HB2 SER 5 HB2 SER 5 5.175 -1.122 -2.518 38 HB3 SER 5 HB3 SER 5 5.236 0.630 -2.698 39 HB BB9 6 HB BB9 6 1.100 -1.372 -5.474 40 H THR 7 H THR 7 -0.130 2.001 -2.703 41 HA THR 7 HA THR 7 -2.491 2.149 -4.385 42 HB THR 7 HB THR 7 -2.701 0.459 -2.339 43 HG1 THR 7 HG1 THR 7 -4.713 0.530 -2.998 44 HG21 THR 7 HG21 THR 7 -2.149 2.307 -0.692 45 HG22 THR 7 HG22 THR 7 -3.606 1.379 -0.360 46 HG23 THR 7 HG23 THR 7 -3.732 2.989 -1.067 47 H DBU 8 H1 DBU 8 -3.983 3.916 -3.421 48 HB DBU 8 HB1 DBU 8 -2.826 7.800 -3.571 49 HG1 DBU 8 HG1 DBU 8 -0.925 5.714 -4.522 50 HG2 DBU 8 HG2 DBU 8 -1.238 7.259 -5.315 51 HG3 DBU 8 HG3 DBU 8 -2.243 5.858 -5.687 52 HA DCY 9 HA DCY 9 -6.636 6.592 -0.759 53 HB2 DCY 9 HB2 DCY 9 -5.659 8.419 0.335 54 HB3 DCY 9 HB3 DCY 9 -4.153 7.519 0.654 55 H TS9 10 HN1 TS9 10 -4.888 4.057 0.588 56 HA TS9 10 HA TS9 10 -6.621 4.213 2.965 57 HG3 TS9 10 HG3 TS9 10 -5.274 0.825 2.595 58 HG21 TS9 10 HG21 TS9 10 -6.855 1.784 4.049 59 HG22 TS9 10 HG22 TS9 10 -7.654 0.732 2.881 60 HG23 TS9 10 HG23 TS9 10 -8.258 2.366 3.156 61 HG1 TS9 10 HG1 TS9 10 -6.551 2.695 -0.105 62 HD2 TS9 10 HD2 TS9 10 -7.984 4.227 0.172 63 HD11 TS9 10 HD11 TS9 10 -7.601 0.364 0.489 64 HD12 TS9 10 HD12 TS9 10 -8.241 1.332 -0.839 65 HD13 TS9 10 HD13 TS9 10 -9.062 1.323 0.722 66 HB BB9 11 HB BB9 11 -2.603 3.789 6.099 67 H THR 12 H THR 12 -1.961 1.442 2.260 68 HA THR 12 HA THR 12 0.644 0.933 3.552 69 HB THR 12 HB THR 12 0.728 -1.218 2.307 70 HG21 THR 12 HG21 THR 12 -0.070 -1.169 4.627 71 HG22 THR 12 HG22 THR 12 -0.927 -2.388 3.687 72 HG23 THR 12 HG23 THR 12 -1.709 -0.852 4.059 73 HB BB9 13 HB BB9 13 1.412 3.385 -1.300 74 HC BB9 13 HC BB9 13 3.683 2.094 -1.563 75 H DSN 14 HN DSN 14 4.419 2.382 0.654 76 HA DSN 14 H2 DSN 14 6.171 2.049 -0.853 77 HB2 DSN 14 HB2 DSN 14 5.811 -0.878 -0.148 78 HB3 DSN 14 HB3 DSN 14 7.027 -0.203 -1.235 79 HB BB9 15 HB BB9 15 7.687 1.867 4.433 80 H DHA 16 H DHA 16 10.184 0.901 0.810 81 HB1 DHA 16 HB1 DHA 16 12.566 1.337 3.609 82 HB2 DHA 16 HB2 DHA 16 14.008 0.853 2.528 83 H DHA 17 HN DHA 17 14.498 0.317 0.953 84 HB1 DHA 17 HB1 DHA 17 12.949 -0.259 -2.361 85 HB2 DHA 17 HB2 DHA 17 14.589 -0.763 -3.099 86 HN1 NH2 18 HT1 DHA 17 17.706 -1.060 -1.814 87 HN2 NH2 18 HT2 DHA 17 16.318 -1.032 -2.807 Start of MODEL 8 1 HC3 QUA 0 HC3 QUA 0 -0.528 -2.579 -2.076 2 HC8 QUA 0 HC8 QUA 0 -5.598 -1.929 0.561 3 H16 QUA 0 H16 QUA 0 -5.475 0.105 -0.494 4 HC71 QUA 0 HC71 QUA 0 -7.560 -2.591 -0.970 5 H13 QUA 0 H13 QUA 0 -2.959 -3.164 -4.737 6 H15 QUA 0 H15 QUA 0 -0.770 -2.192 -4.185 7 HC5 QUA 0 HC5 QUA 0 -4.915 -3.260 -4.124 8 H141 QUA 0 H141 QUA 0 -1.585 -5.352 -3.181 9 H142 QUA 0 H142 QUA 0 -2.117 -5.441 -4.860 10 H143 QUA 0 H143 QUA 0 -3.305 -5.298 -3.564 11 HC6 QUA 0 HC6 QUA 0 -7.069 -3.485 -3.222 12 H ILE 1 H ILE 1 -5.465 -4.537 -0.435 13 HA ILE 1 HA ILE 1 -7.187 -3.245 1.260 14 HB ILE 1 HB ILE 1 -8.215 -5.319 2.289 15 HG12 ILE 1 HG12 ILE 1 -7.731 -6.494 -0.459 16 HG13 ILE 1 HG13 ILE 1 -6.787 -6.919 0.964 17 HG21 ILE 1 HG21 ILE 1 -9.493 -3.633 1.041 18 HG22 ILE 1 HG22 ILE 1 -10.161 -5.251 0.838 19 HG23 ILE 1 HG23 ILE 1 -9.198 -4.527 -0.451 20 HD11 ILE 1 HD11 ILE 1 -8.870 -7.706 2.045 21 HD12 ILE 1 HD12 ILE 1 -8.443 -8.600 0.587 22 HD13 ILE 1 HD13 ILE 1 -9.726 -7.392 0.535 23 H ALA 2 H ALA 2 -4.756 -5.498 0.446 24 HA ALA 2 HA ALA 2 -3.272 -4.902 2.798 25 HB1 ALA 2 HB1 ALA 2 -4.675 -6.682 3.693 26 HB2 ALA 2 HB2 ALA 2 -2.995 -7.207 3.581 27 HB3 ALA 2 HB3 ALA 2 -4.170 -7.748 2.382 28 H DHA 3 H DHA 3 -1.220 -4.821 2.262 29 HB1 DHA 3 HB1 DHA 3 -0.570 -6.811 -0.778 30 HB2 DHA 3 HB2 DHA 3 1.035 -5.925 -1.075 31 H ALA 4 H ALA 4 1.910 -4.438 -0.730 32 HA ALA 4 HA ALA 4 2.656 -2.612 1.423 33 HB1 ALA 4 HB1 ALA 4 4.679 -4.510 0.323 34 HB2 ALA 4 HB2 ALA 4 3.583 -5.014 1.612 35 HB3 ALA 4 HB3 ALA 4 4.674 -3.644 1.864 36 H SER 5 H SER 5 3.052 -0.703 0.510 37 HB2 SER 5 HB2 SER 5 5.160 -1.137 -2.518 38 HB3 SER 5 HB3 SER 5 5.185 0.606 -2.765 39 HB BB9 6 HB BB9 6 1.032 -1.479 -5.419 40 H THR 7 H THR 7 -0.166 1.921 -2.674 41 HA THR 7 HA THR 7 -2.525 2.103 -4.346 42 HB THR 7 HB THR 7 -2.742 0.401 -2.293 43 HG1 THR 7 HG1 THR 7 -4.380 0.883 -3.826 44 HG21 THR 7 HG21 THR 7 -3.819 2.933 -1.062 45 HG22 THR 7 HG22 THR 7 -2.239 2.271 -0.649 46 HG23 THR 7 HG23 THR 7 -3.694 1.330 -0.339 47 H DBU 8 H1 DBU 8 -3.962 3.910 -3.471 48 HB DBU 8 HB1 DBU 8 -2.722 7.758 -3.540 49 HG1 DBU 8 HG1 DBU 8 -1.147 7.189 -5.287 50 HG2 DBU 8 HG2 DBU 8 -2.186 5.817 -5.669 51 HG3 DBU 8 HG3 DBU 8 -0.874 5.630 -4.505 52 HA DCY 9 HA DCY 9 -6.559 6.616 -0.731 53 HB2 DCY 9 HB2 DCY 9 -5.532 8.403 0.386 54 HB3 DCY 9 HB3 DCY 9 -4.049 7.459 0.687 55 H TS9 10 HN1 TS9 10 -4.925 3.999 0.569 56 HA TS9 10 HA TS9 10 -6.641 4.194 2.952 57 HG3 TS9 10 HG3 TS9 10 -5.192 1.324 0.895 58 HG21 TS9 10 HG21 TS9 10 -7.732 0.733 2.859 59 HG22 TS9 10 HG22 TS9 10 -8.316 2.378 3.112 60 HG23 TS9 10 HG23 TS9 10 -6.937 1.778 4.034 61 HG1 TS9 10 HG1 TS9 10 -6.547 2.659 -0.121 62 HD2 TS9 10 HD2 TS9 10 -8.980 3.329 1.100 63 HD11 TS9 10 HD11 TS9 10 -8.280 1.354 -0.870 64 HD12 TS9 10 HD12 TS9 10 -9.095 1.348 0.693 65 HD13 TS9 10 HD13 TS9 10 -7.657 0.361 0.448 66 HB BB9 11 HB BB9 11 -2.652 3.729 6.119 67 H THR 12 H THR 12 -1.962 1.441 2.251 68 HA THR 12 HA THR 12 0.650 0.959 3.541 69 HB THR 12 HB THR 12 0.760 -1.198 2.306 70 HG21 THR 12 HG21 THR 12 -0.853 -2.392 3.705 71 HG22 THR 12 HG22 THR 12 -1.679 -0.875 4.064 72 HG23 THR 12 HG23 THR 12 -0.032 -1.138 4.634 73 HB BB9 13 HB BB9 13 1.371 3.384 -1.326 74 HC BB9 13 HC BB9 13 3.633 2.086 -1.618 75 H DSN 14 HN DSN 14 4.386 2.425 0.589 76 HA DSN 14 H2 DSN 14 6.094 2.113 -0.981 77 HB2 DSN 14 HB2 DSN 14 5.847 -0.800 -0.175 78 HB3 DSN 14 HB3 DSN 14 7.020 -0.125 -1.309 79 HB BB9 15 HB BB9 15 7.795 2.079 4.266 80 H DHA 16 H DHA 16 10.193 1.427 0.513 81 HB1 DHA 16 HB1 DHA 16 12.668 1.965 3.215 82 HB2 DHA 16 HB2 DHA 16 14.090 1.740 2.026 83 H DHA 17 HN DHA 17 14.542 1.446 0.374 84 HB1 DHA 17 HB1 DHA 17 12.867 0.576 -2.812 85 HB2 DHA 17 HB2 DHA 17 14.501 0.497 -3.711 86 HN1 NH2 18 HT1 DHA 17 17.702 1.013 -2.739 87 HN2 NH2 18 HT2 DHA 17 16.261 0.677 -3.592 Start of MODEL 9 1 HC3 QUA 0 HC3 QUA 0 -0.561 -2.572 -2.095 2 HC8 QUA 0 HC8 QUA 0 -5.638 -1.991 0.550 3 H16 QUA 0 H16 QUA 0 -7.044 -0.625 -0.954 4 HC71 QUA 0 HC71 QUA 0 -7.595 -2.650 -0.989 5 H13 QUA 0 H13 QUA 0 -2.994 -3.174 -4.756 6 H15 QUA 0 H15 QUA 0 -1.040 -2.303 -5.003 7 HC5 QUA 0 HC5 QUA 0 -4.944 -3.281 -4.144 8 H141 QUA 0 H141 QUA 0 -3.309 -5.314 -3.606 9 H142 QUA 0 H142 QUA 0 -1.594 -5.342 -3.193 10 H143 QUA 0 H143 QUA 0 -2.097 -5.437 -4.882 11 HC6 QUA 0 HC6 QUA 0 -7.097 -3.530 -3.245 12 H ILE 1 H ILE 1 -5.492 -4.592 -0.466 13 HA ILE 1 HA ILE 1 -7.217 -3.314 1.240 14 HB ILE 1 HB ILE 1 -8.203 -5.436 2.259 15 HG12 ILE 1 HG12 ILE 1 -7.831 -6.495 -0.551 16 HG13 ILE 1 HG13 ILE 1 -6.819 -6.972 0.807 17 HG21 ILE 1 HG21 ILE 1 -9.488 -3.673 1.089 18 HG22 ILE 1 HG22 ILE 1 -10.201 -5.277 0.925 19 HG23 ILE 1 HG23 ILE 1 -9.296 -4.573 -0.415 20 HD11 ILE 1 HD11 ILE 1 -8.499 -8.639 0.430 21 HD12 ILE 1 HD12 ILE 1 -9.777 -7.428 0.518 22 HD13 ILE 1 HD13 ILE 1 -8.832 -7.819 1.955 23 H ALA 2 H ALA 2 -4.775 -5.551 0.410 24 HA ALA 2 HA ALA 2 -3.289 -4.935 2.755 25 HB1 ALA 2 HB1 ALA 2 -4.649 -6.730 3.671 26 HB2 ALA 2 HB2 ALA 2 -2.970 -7.251 3.518 27 HB3 ALA 2 HB3 ALA 2 -4.171 -7.788 2.345 28 H DHA 3 H DHA 3 -1.234 -4.861 2.235 29 HB1 DHA 3 HB1 DHA 3 -0.573 -6.813 -0.828 30 HB2 DHA 3 HB2 DHA 3 1.028 -5.917 -1.114 31 H ALA 4 H ALA 4 1.893 -4.420 -0.753 32 HA ALA 4 HA ALA 4 2.634 -2.623 1.424 33 HB1 ALA 4 HB1 ALA 4 4.611 -3.680 1.912 34 HB2 ALA 4 HB2 ALA 4 4.700 -4.470 0.337 35 HB3 ALA 4 HB3 ALA 4 3.561 -5.057 1.554 36 H SER 5 H SER 5 3.059 -0.711 0.534 37 HB2 SER 5 HB2 SER 5 5.199 -1.143 -2.469 38 HB3 SER 5 HB3 SER 5 5.250 0.604 -2.697 39 HB BB9 6 HB BB9 6 1.135 -1.415 -5.446 40 H THR 7 H THR 7 -0.129 1.951 -2.687 41 HA THR 7 HA THR 7 -2.507 2.046 -4.353 42 HB THR 7 HB THR 7 -2.690 0.385 -2.300 43 HG1 THR 7 HG1 THR 7 -4.376 1.030 -3.800 44 HG21 THR 7 HG21 THR 7 -3.667 2.916 -0.991 45 HG22 THR 7 HG22 THR 7 -2.070 2.242 -0.679 46 HG23 THR 7 HG23 THR 7 -3.509 1.306 -0.289 47 H DBU 8 H1 DBU 8 -4.008 3.812 -3.404 48 HB DBU 8 HB1 DBU 8 -2.893 7.702 -3.662 49 HG1 DBU 8 HG1 DBU 8 -0.983 5.612 -4.588 50 HG2 DBU 8 HG2 DBU 8 -1.323 7.134 -5.413 51 HG3 DBU 8 HG3 DBU 8 -2.317 5.715 -5.738 52 HA DCY 9 HA DCY 9 -6.651 6.525 -0.765 53 HB2 DCY 9 HB2 DCY 9 -5.679 8.393 0.262 54 HB3 DCY 9 HB3 DCY 9 -4.154 7.521 0.576 55 H TS9 10 HN1 TS9 10 -4.969 3.992 0.584 56 HA TS9 10 HA TS9 10 -6.599 4.268 3.019 57 HG3 TS9 10 HG3 TS9 10 -5.785 0.614 1.422 58 HG21 TS9 10 HG21 TS9 10 -7.706 0.820 3.078 59 HG22 TS9 10 HG22 TS9 10 -8.282 2.476 3.270 60 HG23 TS9 10 HG23 TS9 10 -6.887 1.913 4.191 61 HG1 TS9 10 HG1 TS9 10 -6.581 2.637 0.001 62 HD2 TS9 10 HD2 TS9 10 -9.034 3.348 0.700 63 HD11 TS9 10 HD11 TS9 10 -8.364 1.311 -0.661 64 HD12 TS9 10 HD12 TS9 10 -9.047 1.242 0.963 65 HD13 TS9 10 HD13 TS9 10 -7.585 0.333 0.583 66 HB BB9 11 HB BB9 11 -2.501 3.901 6.055 67 H THR 12 H THR 12 -1.970 1.428 2.282 68 HA THR 12 HA THR 12 0.643 0.919 3.552 69 HB THR 12 HB THR 12 0.710 -1.223 2.298 70 HG21 THR 12 HG21 THR 12 -0.051 -1.256 4.592 71 HG22 THR 12 HG22 THR 12 -1.053 -2.356 3.645 72 HG23 THR 12 HG23 THR 12 -1.673 -0.769 4.100 73 HB BB9 13 HB BB9 13 1.453 3.426 -1.259 74 HC BB9 13 HC BB9 13 3.686 2.092 -1.565 75 H DSN 14 HN DSN 14 4.430 2.415 0.644 76 HA DSN 14 H2 DSN 14 6.155 2.078 -0.899 77 HB2 DSN 14 HB2 DSN 14 5.846 -0.831 -0.108 78 HB3 DSN 14 HB3 DSN 14 7.051 -0.174 -1.218 79 HB BB9 15 HB BB9 15 7.778 1.916 4.386 80 H DHA 16 H DHA 16 10.233 1.515 0.632 81 HB1 DHA 16 HB1 DHA 16 12.641 2.275 3.339 82 HB2 DHA 16 HB2 DHA 16 14.090 2.078 2.179 83 H DHA 17 HN DHA 17 14.581 1.713 0.551 84 HB1 DHA 17 HB1 DHA 17 12.992 0.745 -2.652 85 HB2 DHA 17 HB2 DHA 17 14.649 0.654 -3.506 86 HN1 NH2 18 HT1 DHA 17 17.822 1.189 -2.463 87 HN2 NH2 18 HT2 DHA 17 16.404 0.836 -3.346 Start of MODEL 10 1 HC3 QUA 0 HC3 QUA 0 -0.553 -2.577 -2.139 2 HC8 QUA 0 HC8 QUA 0 -5.598 -1.941 0.548 3 H16 QUA 0 H16 QUA 0 -6.927 -0.626 -1.266 4 HC71 QUA 0 HC71 QUA 0 -7.578 -2.574 -0.978 5 H13 QUA 0 H13 QUA 0 -3.018 -3.173 -4.774 6 H15 QUA 0 H15 QUA 0 -0.336 -3.721 -4.187 7 HC5 QUA 0 HC5 QUA 0 -4.959 -3.275 -4.143 8 H141 QUA 0 H141 QUA 0 -3.321 -5.310 -3.599 9 H142 QUA 0 H142 QUA 0 -1.594 -5.345 -3.239 10 H143 QUA 0 H143 QUA 0 -2.148 -5.438 -4.911 11 HC6 QUA 0 HC6 QUA 0 -7.107 -3.493 -3.225 12 H ILE 1 H ILE 1 -5.510 -4.550 -0.445 13 HA ILE 1 HA ILE 1 -7.222 -3.224 1.249 14 HB ILE 1 HB ILE 1 -8.244 -5.271 2.315 15 HG12 ILE 1 HG12 ILE 1 -7.733 -6.533 -0.390 16 HG13 ILE 1 HG13 ILE 1 -6.787 -6.899 1.049 17 HG21 ILE 1 HG21 ILE 1 -10.183 -5.255 0.875 18 HG22 ILE 1 HG22 ILE 1 -9.226 -4.614 -0.460 19 HG23 ILE 1 HG23 ILE 1 -9.511 -3.628 0.974 20 HD11 ILE 1 HD11 ILE 1 -8.426 -8.609 0.727 21 HD12 ILE 1 HD12 ILE 1 -9.721 -7.417 0.635 22 HD13 ILE 1 HD13 ILE 1 -8.861 -7.671 2.154 23 H ALA 2 H ALA 2 -4.800 -5.503 0.454 24 HA ALA 2 HA ALA 2 -3.296 -4.854 2.785 25 HB1 ALA 2 HB1 ALA 2 -4.669 -6.638 3.710 26 HB2 ALA 2 HB2 ALA 2 -2.989 -7.155 3.576 27 HB3 ALA 2 HB3 ALA 2 -4.178 -7.709 2.398 28 H DHA 3 H DHA 3 -1.234 -4.811 2.271 29 HB1 DHA 3 HB1 DHA 3 -0.593 -6.782 -0.782 30 HB2 DHA 3 HB2 DHA 3 1.015 -5.896 -1.075 31 H ALA 4 H ALA 4 1.889 -4.400 -0.726 32 HA ALA 4 HA ALA 4 2.639 -2.588 1.437 33 HB1 ALA 4 HB1 ALA 4 3.555 -5.018 1.604 34 HB2 ALA 4 HB2 ALA 4 4.621 -3.643 1.926 35 HB3 ALA 4 HB3 ALA 4 4.688 -4.469 0.366 36 H SER 5 H SER 5 3.062 -0.686 0.524 37 HB2 SER 5 HB2 SER 5 5.185 -1.153 -2.496 38 HB3 SER 5 HB3 SER 5 5.246 0.593 -2.726 39 HB BB9 6 HB BB9 6 1.097 -1.422 -5.436 40 H THR 7 H THR 7 -0.146 1.910 -2.628 41 HA THR 7 HA THR 7 -2.558 2.014 -4.241 42 HB THR 7 HB THR 7 -2.686 0.308 -2.223 43 HG1 THR 7 HG1 THR 7 -4.417 1.610 -3.677 44 HG21 THR 7 HG21 THR 7 -3.493 1.186 -0.178 45 HG22 THR 7 HG22 THR 7 -3.637 2.813 -0.841 46 HG23 THR 7 HG23 THR 7 -2.045 2.111 -0.562 47 H DBU 8 H1 DBU 8 -3.977 3.810 -3.499 48 HB DBU 8 HB1 DBU 8 -2.832 7.670 -3.636 49 HG1 DBU 8 HG1 DBU 8 -2.298 5.693 -5.725 50 HG2 DBU 8 HG2 DBU 8 -0.973 5.530 -4.571 51 HG3 DBU 8 HG3 DBU 8 -1.257 7.075 -5.377 52 HA DCY 9 HA DCY 9 -6.610 6.557 -0.752 53 HB2 DCY 9 HB2 DCY 9 -5.583 8.369 0.327 54 HB3 DCY 9 HB3 DCY 9 -4.091 7.438 0.630 55 H TS9 10 HN1 TS9 10 -4.937 3.979 0.579 56 HA TS9 10 HA TS9 10 -6.625 4.201 2.981 57 HG3 TS9 10 HG3 TS9 10 -4.744 1.722 1.412 58 HG21 TS9 10 HG21 TS9 10 -7.728 0.747 2.950 59 HG22 TS9 10 HG22 TS9 10 -8.297 2.398 3.195 60 HG23 TS9 10 HG23 TS9 10 -6.907 1.801 4.099 61 HG1 TS9 10 HG1 TS9 10 -6.584 2.652 -0.066 62 HD2 TS9 10 HD2 TS9 10 -8.325 3.682 1.844 63 HD11 TS9 10 HD11 TS9 10 -9.085 1.272 0.788 64 HD12 TS9 10 HD12 TS9 10 -7.622 0.331 0.508 65 HD13 TS9 10 HD13 TS9 10 -8.302 1.310 -0.792 66 HB BB9 11 HB BB9 11 -2.600 3.739 6.099 67 H THR 12 H THR 12 -1.939 1.459 2.218 68 HA THR 12 HA THR 12 0.653 0.933 3.527 69 HB THR 12 HB THR 12 0.761 -1.193 2.233 70 HG21 THR 12 HG21 THR 12 -0.934 -2.387 3.584 71 HG22 THR 12 HG22 THR 12 -1.633 -0.833 4.042 72 HG23 THR 12 HG23 THR 12 0.007 -1.244 4.542 73 HB BB9 13 HB BB9 13 1.515 3.499 -1.236 74 HC BB9 13 HC BB9 13 3.695 2.092 -1.609 75 H DSN 14 HN DSN 14 4.469 2.442 0.584 76 HA DSN 14 H2 DSN 14 6.195 2.062 -0.942 77 HB2 DSN 14 HB2 DSN 14 5.839 -0.839 -0.135 78 HB3 DSN 14 HB3 DSN 14 7.049 -0.205 -1.254 79 HB BB9 15 HB BB9 15 7.806 2.180 4.296 80 H DHA 16 H DHA 16 10.183 0.643 0.790 81 HB1 DHA 16 HB1 DHA 16 12.588 1.028 3.582 82 HB2 DHA 16 HB2 DHA 16 13.991 0.383 2.532 83 H DHA 17 HN DHA 17 14.444 -0.242 0.978 84 HB1 DHA 17 HB1 DHA 17 12.865 -0.811 -2.324 85 HB2 DHA 17 HB2 DHA 17 14.460 -1.478 -3.031 86 HN1 NH2 18 HT1 DHA 17 17.537 -1.987 -1.717 87 HN2 NH2 18 HT2 DHA 17 16.159 -1.880 -2.718 Start of MODEL 11 1 HC3 QUA 0 HC3 QUA 0 -0.572 -2.625 -2.112 2 HC8 QUA 0 HC8 QUA 0 -5.623 -1.975 0.566 3 H16 QUA 0 H16 QUA 0 -7.026 -0.671 -1.066 4 HC71 QUA 0 HC71 QUA 0 -7.597 -2.665 -0.941 5 H13 QUA 0 H13 QUA 0 -3.033 -3.284 -4.733 6 H15 QUA 0 H15 QUA 0 -0.893 -2.253 -4.339 7 HC5 QUA 0 HC5 QUA 0 -4.977 -3.385 -4.099 8 H141 QUA 0 H141 QUA 0 -1.636 -5.424 -3.130 9 H142 QUA 0 H142 QUA 0 -2.151 -5.557 -4.812 10 H143 QUA 0 H143 QUA 0 -3.352 -5.395 -3.532 11 HC6 QUA 0 HC6 QUA 0 -7.120 -3.610 -3.175 12 H ILE 1 H ILE 1 -5.506 -4.612 -0.390 13 HA ILE 1 HA ILE 1 -7.136 -3.250 1.321 14 HB ILE 1 HB ILE 1 -8.285 -5.205 2.397 15 HG12 ILE 1 HG12 ILE 1 -7.748 -6.538 -0.272 16 HG13 ILE 1 HG13 ILE 1 -6.982 -6.984 1.248 17 HG21 ILE 1 HG21 ILE 1 -9.260 -4.624 -0.394 18 HG22 ILE 1 HG22 ILE 1 -9.397 -3.491 0.951 19 HG23 ILE 1 HG23 ILE 1 -10.228 -5.044 1.021 20 HD11 ILE 1 HD11 ILE 1 -9.878 -7.263 0.498 21 HD12 ILE 1 HD12 ILE 1 -9.269 -7.485 2.139 22 HD13 ILE 1 HD13 ILE 1 -8.713 -8.542 0.841 23 H ALA 2 H ALA 2 -4.721 -5.412 0.447 24 HA ALA 2 HA ALA 2 -3.234 -4.930 2.807 25 HB1 ALA 2 HB1 ALA 2 -4.159 -7.762 2.337 26 HB2 ALA 2 HB2 ALA 2 -4.632 -6.726 3.683 27 HB3 ALA 2 HB3 ALA 2 -2.959 -7.261 3.527 28 H DHA 3 H DHA 3 -1.180 -4.872 2.259 29 HB1 DHA 3 HB1 DHA 3 -0.550 -6.841 -0.795 30 HB2 DHA 3 HB2 DHA 3 1.046 -5.942 -1.107 31 H ALA 4 H ALA 4 1.912 -4.432 -0.773 32 HA ALA 4 HA ALA 4 2.672 -2.628 1.397 33 HB1 ALA 4 HB1 ALA 4 4.677 -3.669 1.834 34 HB2 ALA 4 HB2 ALA 4 4.711 -4.486 0.269 35 HB3 ALA 4 HB3 ALA 4 3.607 -5.045 1.530 36 H SER 5 H SER 5 3.066 -0.713 0.512 37 HB2 SER 5 HB2 SER 5 5.209 -1.092 -2.502 38 HB3 SER 5 HB3 SER 5 5.255 0.660 -2.689 39 HB BB9 6 HB BB9 6 1.133 -1.355 -5.472 40 H THR 7 H THR 7 -0.140 1.957 -2.648 41 HA THR 7 HA THR 7 -2.495 2.112 -4.341 42 HB THR 7 HB THR 7 -2.676 0.441 -2.250 43 HG1 THR 7 HG1 THR 7 -4.982 0.924 -2.362 44 HG21 THR 7 HG21 THR 7 -3.684 1.405 -0.330 45 HG22 THR 7 HG22 THR 7 -3.799 2.990 -1.092 46 HG23 THR 7 HG23 THR 7 -2.224 2.342 -0.639 47 H DBU 8 H1 DBU 8 -3.971 3.899 -3.422 48 HB DBU 8 HB1 DBU 8 -2.785 7.767 -3.581 49 HG1 DBU 8 HG1 DBU 8 -2.228 5.824 -5.696 50 HG2 DBU 8 HG2 DBU 8 -0.918 5.639 -4.529 51 HG3 DBU 8 HG3 DBU 8 -1.189 7.198 -5.311 52 HA DCY 9 HA DCY 9 -6.599 6.606 -0.748 53 HB2 DCY 9 HB2 DCY 9 -5.602 8.429 0.335 54 HB3 DCY 9 HB3 DCY 9 -4.104 7.515 0.654 55 H TS9 10 HN1 TS9 10 -4.946 4.022 0.567 56 HA TS9 10 HA TS9 10 -6.627 4.243 2.974 57 HG3 TS9 10 HG3 TS9 10 -4.754 1.744 1.395 58 HG21 TS9 10 HG21 TS9 10 -6.941 1.863 4.083 59 HG22 TS9 10 HG22 TS9 10 -7.746 0.799 2.930 60 HG23 TS9 10 HG23 TS9 10 -8.317 2.455 3.153 61 HG1 TS9 10 HG1 TS9 10 -6.551 2.665 -0.087 62 HD2 TS9 10 HD2 TS9 10 -8.802 3.433 1.485 63 HD11 TS9 10 HD11 TS9 10 -9.069 1.318 0.798 64 HD12 TS9 10 HD12 TS9 10 -7.619 0.374 0.461 65 HD13 TS9 10 HD13 TS9 10 -8.334 1.376 -0.804 66 HB BB9 11 HB BB9 11 -2.602 3.772 6.091 67 H THR 12 H THR 12 -1.977 1.435 2.243 68 HA THR 12 HA THR 12 0.627 0.921 3.531 69 HB THR 12 HB THR 12 0.719 -1.216 2.263 70 HG21 THR 12 HG21 THR 12 -1.693 -0.841 4.046 71 HG22 THR 12 HG22 THR 12 -0.056 -1.231 4.572 72 HG23 THR 12 HG23 THR 12 -0.976 -2.394 3.618 73 HB BB9 13 HB BB9 13 1.423 3.402 -1.300 74 HC BB9 13 HC BB9 13 3.700 2.113 -1.548 75 H DSN 14 HN DSN 14 4.405 2.395 0.683 76 HA DSN 14 H2 DSN 14 6.164 2.095 -0.826 77 HB2 DSN 14 HB2 DSN 14 5.849 -0.840 -0.135 78 HB3 DSN 14 HB3 DSN 14 7.053 -0.142 -1.220 79 HB BB9 15 HB BB9 15 7.709 2.107 4.420 80 H DHA 16 H DHA 16 10.085 0.455 0.969 81 HB1 DHA 16 HB1 DHA 16 12.464 0.779 3.792 82 HB2 DHA 16 HB2 DHA 16 13.848 0.044 2.776 83 H DHA 17 HN DHA 17 14.281 -0.667 1.253 84 HB1 DHA 17 HB1 DHA 17 12.757 -1.101 -2.093 85 HB2 DHA 17 HB2 DHA 17 14.313 -1.885 -2.761 86 HN1 NH2 18 HT1 DHA 17 17.301 -2.646 -1.364 87 HN2 NH2 18 HT2 DHA 17 15.966 -2.420 -2.404 Start of MODEL 12 1 HC3 QUA 0 HC3 QUA 0 -0.573 -2.619 -2.123 2 HC8 QUA 0 HC8 QUA 0 -5.621 -1.932 0.546 3 H16 QUA 0 H16 QUA 0 -5.342 0.026 -0.915 4 HC71 QUA 0 HC71 QUA 0 -7.596 -2.621 -0.957 5 H13 QUA 0 H13 QUA 0 -3.028 -3.283 -4.744 6 H15 QUA 0 H15 QUA 0 -1.034 -2.321 -4.830 7 HC5 QUA 0 HC5 QUA 0 -4.977 -3.369 -4.111 8 H141 QUA 0 H141 QUA 0 -3.366 -5.391 -3.579 9 H142 QUA 0 H142 QUA 0 -1.670 -5.414 -3.096 10 H143 QUA 0 H143 QUA 0 -2.105 -5.557 -4.800 11 HC6 QUA 0 HC6 QUA 0 -7.122 -3.577 -3.187 12 H ILE 1 H ILE 1 -5.510 -4.569 -0.396 13 HA ILE 1 HA ILE 1 -7.165 -3.205 1.300 14 HB ILE 1 HB ILE 1 -8.266 -5.189 2.391 15 HG12 ILE 1 HG12 ILE 1 -7.768 -6.513 -0.286 16 HG13 ILE 1 HG13 ILE 1 -6.897 -6.912 1.189 17 HG21 ILE 1 HG21 ILE 1 -9.463 -3.518 1.010 18 HG22 ILE 1 HG22 ILE 1 -10.210 -5.114 0.968 19 HG23 ILE 1 HG23 ILE 1 -9.235 -4.560 -0.394 20 HD11 ILE 1 HD11 ILE 1 -9.827 -7.298 0.645 21 HD12 ILE 1 HD12 ILE 1 -9.072 -7.534 2.221 22 HD13 ILE 1 HD13 ILE 1 -8.594 -8.542 0.855 23 H ALA 2 H ALA 2 -4.764 -5.450 0.472 24 HA ALA 2 HA ALA 2 -3.266 -4.888 2.819 25 HB1 ALA 2 HB1 ALA 2 -4.180 -7.730 2.398 26 HB2 ALA 2 HB2 ALA 2 -4.676 -6.666 3.714 27 HB3 ALA 2 HB3 ALA 2 -2.998 -7.196 3.593 28 H DHA 3 H DHA 3 -1.231 -4.795 2.251 29 HB1 DHA 3 HB1 DHA 3 -0.585 -6.826 -0.764 30 HB2 DHA 3 HB2 DHA 3 1.016 -5.937 -1.078 31 H ALA 4 H ALA 4 1.889 -4.432 -0.755 32 HA ALA 4 HA ALA 4 2.645 -2.613 1.404 33 HB1 ALA 4 HB1 ALA 4 3.570 -4.997 1.617 34 HB2 ALA 4 HB2 ALA 4 4.687 -3.637 1.803 35 HB3 ALA 4 HB3 ALA 4 4.637 -4.541 0.287 36 H SER 5 H SER 5 3.055 -0.706 0.511 37 HB2 SER 5 HB2 SER 5 5.213 -1.116 -2.493 38 HB3 SER 5 HB3 SER 5 5.287 0.637 -2.668 39 HB BB9 6 HB BB9 6 1.162 -1.354 -5.483 40 H THR 7 H THR 7 -0.095 2.007 -2.713 41 HA THR 7 HA THR 7 -2.471 2.115 -4.375 42 HB THR 7 HB THR 7 -2.629 0.438 -2.301 43 HG1 THR 7 HG1 THR 7 -4.926 0.892 -2.377 44 HG21 THR 7 HG21 THR 7 -2.136 2.321 -0.681 45 HG22 THR 7 HG22 THR 7 -3.582 1.375 -0.346 46 HG23 THR 7 HG23 THR 7 -3.725 2.969 -1.083 47 H DBU 8 H1 DBU 8 -3.976 3.868 -3.419 48 HB DBU 8 HB1 DBU 8 -2.876 7.765 -3.592 49 HG1 DBU 8 HG1 DBU 8 -2.289 5.834 -5.711 50 HG2 DBU 8 HG2 DBU 8 -0.963 5.690 -4.557 51 HG3 DBU 8 HG3 DBU 8 -1.286 7.238 -5.339 52 HA DCY 9 HA DCY 9 -6.641 6.511 -0.732 53 HB2 DCY 9 HB2 DCY 9 -5.692 8.374 0.324 54 HB3 DCY 9 HB3 DCY 9 -4.161 7.512 0.635 55 H TS9 10 HN1 TS9 10 -4.996 3.948 0.556 56 HA TS9 10 HA TS9 10 -6.642 4.173 2.984 57 HG3 TS9 10 HG3 TS9 10 -5.148 1.371 0.931 58 HG21 TS9 10 HG21 TS9 10 -8.270 2.303 3.227 59 HG22 TS9 10 HG22 TS9 10 -6.842 1.768 4.113 60 HG23 TS9 10 HG23 TS9 10 -7.639 0.676 2.982 61 HG1 TS9 10 HG1 TS9 10 -6.620 2.604 -0.061 62 HD2 TS9 10 HD2 TS9 10 -8.793 3.592 0.232 63 HD11 TS9 10 HD11 TS9 10 -7.633 0.296 0.493 64 HD12 TS9 10 HD12 TS9 10 -8.425 1.306 -0.717 65 HD13 TS9 10 HD13 TS9 10 -9.080 1.210 0.917 66 HB BB9 11 HB BB9 11 -2.588 3.793 6.082 67 H THR 12 H THR 12 -1.963 1.458 2.233 68 HA THR 12 HA THR 12 0.638 0.926 3.522 69 HB THR 12 HB THR 12 0.717 -1.205 2.245 70 HG21 THR 12 HG21 THR 12 -0.057 -1.250 4.544 71 HG22 THR 12 HG22 THR 12 -1.020 -2.370 3.579 72 HG23 THR 12 HG23 THR 12 -1.685 -0.801 4.036 73 HB BB9 13 HB BB9 13 1.473 3.431 -1.289 74 HC BB9 13 HC BB9 13 3.733 2.107 -1.550 75 H DSN 14 HN DSN 14 4.438 2.386 0.677 76 HA DSN 14 H2 DSN 14 6.213 2.046 -0.798 77 HB2 DSN 14 HB2 DSN 14 5.826 -0.883 -0.115 78 HB3 DSN 14 HB3 DSN 14 7.057 -0.208 -1.186 79 HB BB9 15 HB BB9 15 7.624 1.875 4.509 80 H DHA 16 H DHA 16 10.178 0.764 0.967 81 HB1 DHA 16 HB1 DHA 16 12.454 0.897 3.888 82 HB2 DHA 16 HB2 DHA 16 13.915 0.398 2.839 83 H DHA 17 HN DHA 17 14.439 -0.089 1.260 84 HB1 DHA 17 HB1 DHA 17 13.077 -0.114 -2.180 85 HB2 DHA 17 HB2 DHA 17 14.696 -0.733 -2.874 86 HN1 NH2 18 HT1 DHA 17 17.650 -1.573 -1.453 87 HN2 NH2 18 HT2 DHA 17 16.355 -1.252 -2.516 Start of MODEL 13 1 HC3 QUA 0 HC3 QUA 0 -0.612 -2.638 -2.150 2 HC8 QUA 0 HC8 QUA 0 -5.645 -1.999 0.557 3 H16 QUA 0 H16 QUA 0 -5.412 -0.031 -0.855 4 HC71 QUA 0 HC71 QUA 0 -7.626 -2.713 -0.929 5 H13 QUA 0 H13 QUA 0 -3.072 -3.309 -4.760 6 H15 QUA 0 H15 QUA 0 -1.103 -2.418 -4.971 7 HC5 QUA 0 HC5 QUA 0 -5.025 -3.433 -4.107 8 H141 QUA 0 H141 QUA 0 -2.240 -5.583 -4.856 9 H142 QUA 0 H142 QUA 0 -3.391 -5.421 -3.530 10 H143 QUA 0 H143 QUA 0 -1.660 -5.466 -3.194 11 HC6 QUA 0 HC6 QUA 0 -7.160 -3.666 -3.164 12 H ILE 1 H ILE 1 -5.516 -4.642 -0.384 13 HA ILE 1 HA ILE 1 -7.181 -3.287 1.321 14 HB ILE 1 HB ILE 1 -8.193 -5.305 2.452 15 HG12 ILE 1 HG12 ILE 1 -7.776 -6.609 -0.246 16 HG13 ILE 1 HG13 ILE 1 -6.797 -6.970 1.170 17 HG21 ILE 1 HG21 ILE 1 -9.491 -3.674 1.148 18 HG22 ILE 1 HG22 ILE 1 -10.169 -5.298 1.045 19 HG23 ILE 1 HG23 ILE 1 -9.234 -4.647 -0.300 20 HD11 ILE 1 HD11 ILE 1 -8.845 -7.704 2.342 21 HD12 ILE 1 HD12 ILE 1 -8.472 -8.660 0.908 22 HD13 ILE 1 HD13 ILE 1 -9.749 -7.447 0.849 23 H ALA 2 H ALA 2 -4.761 -5.558 0.514 24 HA ALA 2 HA ALA 2 -3.238 -4.885 2.823 25 HB1 ALA 2 HB1 ALA 2 -2.904 -7.178 3.631 26 HB2 ALA 2 HB2 ALA 2 -4.109 -7.749 2.476 27 HB3 ALA 2 HB3 ALA 2 -4.584 -6.667 3.785 28 H DHA 3 H DHA 3 -1.189 -4.807 2.274 29 HB1 DHA 3 HB1 DHA 3 -0.548 -6.817 -0.756 30 HB2 DHA 3 HB2 DHA 3 1.045 -5.914 -1.075 31 H ALA 4 H ALA 4 1.901 -4.384 -0.759 32 HA ALA 4 HA ALA 4 2.673 -2.589 1.412 33 HB1 ALA 4 HB1 ALA 4 4.693 -3.630 1.833 34 HB2 ALA 4 HB2 ALA 4 4.682 -4.490 0.291 35 HB3 ALA 4 HB3 ALA 4 3.594 -4.994 1.588 36 H SER 5 H SER 5 3.088 -0.676 0.520 37 HB2 SER 5 HB2 SER 5 5.209 -1.088 -2.502 38 HB3 SER 5 HB3 SER 5 5.249 0.661 -2.718 39 HB BB9 6 HB BB9 6 1.104 -1.387 -5.437 40 H THR 7 H THR 7 -0.126 1.955 -2.635 41 HA THR 7 HA THR 7 -2.486 2.138 -4.313 42 HB THR 7 HB THR 7 -2.674 0.462 -2.218 43 HG1 THR 7 HG1 THR 7 -5.042 1.472 -2.285 44 HG21 THR 7 HG21 THR 7 -3.799 3.015 -1.072 45 HG22 THR 7 HG22 THR 7 -2.223 2.372 -0.614 46 HG23 THR 7 HG23 THR 7 -3.680 1.432 -0.304 47 H DBU 8 H1 DBU 8 -3.922 3.950 -3.433 48 HB DBU 8 HB1 DBU 8 -2.678 7.796 -3.536 49 HG1 DBU 8 HG1 DBU 8 -0.842 5.658 -4.502 50 HG2 DBU 8 HG2 DBU 8 -1.117 7.212 -5.292 51 HG3 DBU 8 HG3 DBU 8 -2.163 5.841 -5.658 52 HA DCY 9 HA DCY 9 -6.506 6.702 -0.714 53 HB2 DCY 9 HB2 DCY 9 -5.447 8.455 0.428 54 HB3 DCY 9 HB3 DCY 9 -3.983 7.477 0.722 55 H TS9 10 HN1 TS9 10 -4.887 4.060 0.584 56 HA TS9 10 HA TS9 10 -6.632 4.240 2.950 57 HG3 TS9 10 HG3 TS9 10 -4.767 1.775 1.314 58 HG21 TS9 10 HG21 TS9 10 -6.972 1.813 3.989 59 HG22 TS9 10 HG22 TS9 10 -7.777 0.799 2.794 60 HG23 TS9 10 HG23 TS9 10 -8.338 2.447 3.074 61 HG1 TS9 10 HG1 TS9 10 -6.555 2.778 -0.143 62 HD2 TS9 10 HD2 TS9 10 -7.910 4.364 0.169 63 HD11 TS9 10 HD11 TS9 10 -8.282 1.491 -0.938 64 HD12 TS9 10 HD12 TS9 10 -9.104 1.436 0.620 65 HD13 TS9 10 HD13 TS9 10 -7.660 0.463 0.353 66 HB BB9 11 HB BB9 11 -2.688 3.601 6.141 67 H THR 12 H THR 12 -1.974 1.460 2.191 68 HA THR 12 HA THR 12 0.612 0.903 3.501 69 HB THR 12 HB THR 12 0.719 -1.209 2.180 70 HG21 THR 12 HG21 THR 12 -1.696 -0.928 3.976 71 HG22 THR 12 HG22 THR 12 -0.044 -1.237 4.511 72 HG23 THR 12 HG23 THR 12 -0.898 -2.441 3.547 73 HB BB9 13 HB BB9 13 1.459 3.470 -1.271 74 HC BB9 13 HC BB9 13 3.697 2.131 -1.579 75 H DSN 14 HN DSN 14 4.423 2.440 0.641 76 HA DSN 14 H2 DSN 14 6.162 2.130 -0.891 77 HB2 DSN 14 HB2 DSN 14 5.872 -0.795 -0.146 78 HB3 DSN 14 HB3 DSN 14 7.063 -0.108 -1.254 79 HB BB9 15 HB BB9 15 7.741 1.727 4.420 80 H DHA 16 H DHA 16 10.198 2.085 0.660 81 HB1 DHA 16 HB1 DHA 16 12.593 2.186 3.479 82 HB2 DHA 16 HB2 DHA 16 14.018 2.553 2.329 83 H DHA 17 HN DHA 17 14.488 2.857 0.688 84 HB1 DHA 17 HB1 DHA 17 12.907 2.929 -2.660 85 HB2 DHA 17 HB2 DHA 17 14.533 3.345 -3.477 86 HN1 NH2 18 HT1 DHA 17 17.660 3.849 -2.279 87 HN2 NH2 18 HT2 DHA 17 16.263 3.667 -3.244 Start of MODEL 14 1 HC3 QUA 0 HC3 QUA 0 -0.463 -2.644 -2.055 2 HC8 QUA 0 HC8 QUA 0 -5.583 -1.865 0.449 3 H16 QUA 0 H16 QUA 0 -6.258 -0.600 -1.984 4 HC71 QUA 0 HC71 QUA 0 -7.515 -2.566 -1.101 5 H13 QUA 0 H13 QUA 0 -2.849 -3.301 -4.746 6 H15 QUA 0 H15 QUA 0 -0.578 -3.745 -5.170 7 HC5 QUA 0 HC5 QUA 0 -4.812 -3.344 -4.177 8 H141 QUA 0 H141 QUA 0 -1.504 -5.426 -3.080 9 H142 QUA 0 H142 QUA 0 -1.981 -5.578 -4.772 10 H143 QUA 0 H143 QUA 0 -3.211 -5.395 -3.521 11 HC6 QUA 0 HC6 QUA 0 -6.986 -3.526 -3.316 12 H ILE 1 H ILE 1 -5.448 -4.519 -0.484 13 HA ILE 1 HA ILE 1 -7.166 -3.149 1.163 14 HB ILE 1 HB ILE 1 -8.207 -5.174 2.262 15 HG12 ILE 1 HG12 ILE 1 -7.707 -6.467 -0.430 16 HG13 ILE 1 HG13 ILE 1 -6.767 -6.830 1.013 17 HG21 ILE 1 HG21 ILE 1 -10.148 -5.135 0.840 18 HG22 ILE 1 HG22 ILE 1 -9.188 -4.559 -0.521 19 HG23 ILE 1 HG23 ILE 1 -9.439 -3.522 0.884 20 HD11 ILE 1 HD11 ILE 1 -8.863 -7.560 2.121 21 HD12 ILE 1 HD12 ILE 1 -8.414 -8.528 0.717 22 HD13 ILE 1 HD13 ILE 1 -9.700 -7.330 0.586 23 H ALA 2 H ALA 2 -4.813 -5.569 0.473 24 HA ALA 2 HA ALA 2 -3.303 -4.845 2.791 25 HB1 ALA 2 HB1 ALA 2 -4.196 -7.705 2.457 26 HB2 ALA 2 HB2 ALA 2 -4.725 -6.597 3.723 27 HB3 ALA 2 HB3 ALA 2 -3.043 -7.117 3.655 28 H DHA 3 H DHA 3 -1.240 -4.815 2.285 29 HB1 DHA 3 HB1 DHA 3 -0.571 -6.868 -0.707 30 HB2 DHA 3 HB2 DHA 3 1.032 -5.983 -1.015 31 H ALA 4 H ALA 4 1.911 -4.496 -0.691 32 HA ALA 4 HA ALA 4 2.612 -2.601 1.422 33 HB1 ALA 4 HB1 ALA 4 4.607 -3.611 1.929 34 HB2 ALA 4 HB2 ALA 4 4.704 -4.438 0.372 35 HB3 ALA 4 HB3 ALA 4 3.578 -5.012 1.606 36 H SER 5 H SER 5 3.019 -0.705 0.498 37 HB2 SER 5 HB2 SER 5 5.118 -1.172 -2.546 38 HB3 SER 5 HB3 SER 5 5.179 0.576 -2.768 39 HB BB9 6 HB BB9 6 1.003 -1.455 -5.441 40 H THR 7 H THR 7 -0.180 1.948 -2.692 41 HA THR 7 HA THR 7 -2.572 2.083 -4.329 42 HB THR 7 HB THR 7 -2.746 0.419 -2.258 43 HG1 THR 7 HG1 THR 7 -4.987 2.053 -2.450 44 HG21 THR 7 HG21 THR 7 -3.722 2.978 -0.996 45 HG22 THR 7 HG22 THR 7 -2.146 2.273 -0.641 46 HG23 THR 7 HG23 THR 7 -3.614 1.374 -0.272 47 H DBU 8 H1 DBU 8 -4.026 3.883 -3.390 48 HB DBU 8 HB1 DBU 8 -2.835 7.754 -3.549 49 HG1 DBU 8 HG1 DBU 8 -2.290 5.792 -5.664 50 HG2 DBU 8 HG2 DBU 8 -0.955 5.661 -4.518 51 HG3 DBU 8 HG3 DBU 8 -1.283 7.200 -5.320 52 HA DCY 9 HA DCY 9 -6.622 6.590 -0.689 53 HB2 DCY 9 HB2 DCY 9 -5.605 8.400 0.401 54 HB3 DCY 9 HB3 DCY 9 -4.106 7.477 0.693 55 H TS9 10 HN1 TS9 10 -4.955 4.000 0.605 56 HA TS9 10 HA TS9 10 -6.640 4.198 3.010 57 HG3 TS9 10 HG3 TS9 10 -5.754 0.445 2.218 58 HG21 TS9 10 HG21 TS9 10 -8.327 2.390 3.158 59 HG22 TS9 10 HG22 TS9 10 -6.953 1.813 4.101 60 HG23 TS9 10 HG23 TS9 10 -7.735 0.744 2.937 61 HG1 TS9 10 HG1 TS9 10 -6.543 2.689 -0.051 62 HD2 TS9 10 HD2 TS9 10 -8.498 3.829 0.052 63 HD11 TS9 10 HD11 TS9 10 -8.251 1.344 -0.830 64 HD12 TS9 10 HD12 TS9 10 -9.015 1.216 0.753 65 HD13 TS9 10 HD13 TS9 10 -7.523 0.337 0.424 66 HB BB9 11 HB BB9 11 -2.615 3.752 6.133 67 H THR 12 H THR 12 -1.944 1.487 2.248 68 HA THR 12 HA THR 12 0.658 0.965 3.538 69 HB THR 12 HB THR 12 0.748 -1.186 2.309 70 HG21 THR 12 HG21 THR 12 -0.074 -1.147 4.615 71 HG22 THR 12 HG22 THR 12 -0.932 -2.359 3.661 72 HG23 THR 12 HG23 THR 12 -1.707 -0.819 4.035 73 HB BB9 13 HB BB9 13 1.424 3.424 -1.305 74 HC BB9 13 HC BB9 13 3.650 2.071 -1.632 75 H DSN 14 HN DSN 14 4.425 2.398 0.568 76 HA DSN 14 H2 DSN 14 6.143 2.037 -0.972 77 HB2 DSN 14 HB2 DSN 14 5.803 -0.874 -0.195 78 HB3 DSN 14 HB3 DSN 14 6.996 -0.222 -1.322 79 HB BB9 15 HB BB9 15 7.768 1.663 4.321 80 H DHA 16 H DHA 16 10.202 1.795 0.532 81 HB1 DHA 16 HB1 DHA 16 12.592 2.293 3.319 82 HB2 DHA 16 HB2 DHA 16 14.033 2.388 2.137 83 H DHA 17 HN DHA 17 14.528 2.310 0.482 84 HB1 DHA 17 HB1 DHA 17 12.952 1.981 -2.853 85 HB2 DHA 17 HB2 DHA 17 14.611 2.072 -3.703 86 HN1 NH2 18 HT1 DHA 17 17.779 2.384 -2.561 87 HN2 NH2 18 HT2 DHA 17 16.364 2.227 -3.503 Start of MODEL 15 1 HC3 QUA 0 HC3 QUA 0 -0.604 -2.572 -2.146 2 HC8 QUA 0 HC8 QUA 0 -5.624 -1.943 0.593 3 H16 QUA 0 H16 QUA 0 -5.373 0.066 -0.746 4 HC71 QUA 0 HC71 QUA 0 -7.617 -2.587 -0.908 5 H13 QUA 0 H13 QUA 0 -3.093 -3.179 -4.752 6 H15 QUA 0 H15 QUA 0 -0.394 -3.644 -4.061 7 HC5 QUA 0 HC5 QUA 0 -5.032 -3.267 -4.105 8 H141 QUA 0 H141 QUA 0 -2.223 -5.452 -4.874 9 H142 QUA 0 H142 QUA 0 -3.404 -5.307 -3.573 10 H143 QUA 0 H143 QUA 0 -1.682 -5.347 -3.200 11 HC6 QUA 0 HC6 QUA 0 -7.169 -3.491 -3.164 12 H ILE 1 H ILE 1 -5.530 -4.552 -0.409 13 HA ILE 1 HA ILE 1 -7.215 -3.245 1.318 14 HB ILE 1 HB ILE 1 -8.207 -5.346 2.365 15 HG12 ILE 1 HG12 ILE 1 -7.846 -6.442 -0.434 16 HG13 ILE 1 HG13 ILE 1 -6.855 -6.921 0.939 17 HG21 ILE 1 HG21 ILE 1 -9.308 -4.494 -0.311 18 HG22 ILE 1 HG22 ILE 1 -9.506 -3.601 1.197 19 HG23 ILE 1 HG23 ILE 1 -10.214 -5.206 1.025 20 HD11 ILE 1 HD11 ILE 1 -8.893 -7.725 2.075 21 HD12 ILE 1 HD12 ILE 1 -8.553 -8.568 0.564 22 HD13 ILE 1 HD13 ILE 1 -9.817 -7.339 0.624 23 H ALA 2 H ALA 2 -4.793 -5.485 0.456 24 HA ALA 2 HA ALA 2 -3.272 -4.876 2.780 25 HB1 ALA 2 HB1 ALA 2 -2.945 -7.178 3.550 26 HB2 ALA 2 HB2 ALA 2 -4.131 -7.737 2.372 27 HB3 ALA 2 HB3 ALA 2 -4.631 -6.684 3.696 28 H DHA 3 H DHA 3 -1.210 -4.839 2.257 29 HB1 DHA 3 HB1 DHA 3 -0.590 -6.779 -0.817 30 HB2 DHA 3 HB2 DHA 3 1.013 -5.888 -1.118 31 H ALA 4 H ALA 4 1.876 -4.374 -0.776 32 HA ALA 4 HA ALA 4 2.680 -2.617 1.411 33 HB1 ALA 4 HB1 ALA 4 4.697 -3.687 1.804 34 HB2 ALA 4 HB2 ALA 4 4.647 -4.553 0.268 35 HB3 ALA 4 HB3 ALA 4 3.568 -5.030 1.583 36 H SER 5 H SER 5 3.100 -0.703 0.520 37 HB2 SER 5 HB2 SER 5 5.248 -1.130 -2.483 38 HB3 SER 5 HB3 SER 5 5.311 0.619 -2.688 39 HB BB9 6 HB BB9 6 1.190 -1.344 -5.481 40 H THR 7 H THR 7 -0.123 1.870 -2.572 41 HA THR 7 HA THR 7 -2.506 2.013 -4.234 42 HB THR 7 HB THR 7 -2.607 0.342 -2.131 43 HG1 THR 7 HG1 THR 7 -4.284 0.657 -3.639 44 HG21 THR 7 HG21 THR 7 -3.760 2.880 -0.976 45 HG22 THR 7 HG22 THR 7 -2.176 2.246 -0.532 46 HG23 THR 7 HG23 THR 7 -3.625 1.299 -0.207 47 H DBU 8 H1 DBU 8 -3.924 3.819 -3.485 48 HB DBU 8 HB1 DBU 8 -2.745 7.679 -3.549 49 HG1 DBU 8 HG1 DBU 8 -1.104 7.109 -5.237 50 HG2 DBU 8 HG2 DBU 8 -2.130 5.734 -5.648 51 HG3 DBU 8 HG3 DBU 8 -0.854 5.552 -4.443 52 HA DCY 9 HA DCY 9 -6.637 6.494 -0.821 53 HB2 DCY 9 HB2 DCY 9 -5.690 8.342 0.264 54 HB3 DCY 9 HB3 DCY 9 -4.188 7.453 0.628 55 H TS9 10 HN1 TS9 10 -4.959 3.960 0.573 56 HA TS9 10 HA TS9 10 -6.639 4.215 2.978 57 HG3 TS9 10 HG3 TS9 10 -5.568 0.928 1.014 58 HG21 TS9 10 HG21 TS9 10 -6.935 1.860 4.137 59 HG22 TS9 10 HG22 TS9 10 -7.742 0.760 3.019 60 HG23 TS9 10 HG23 TS9 10 -8.331 2.411 3.212 61 HG1 TS9 10 HG1 TS9 10 -6.624 2.604 -0.049 62 HD2 TS9 10 HD2 TS9 10 -9.057 3.346 0.603 63 HD11 TS9 10 HD11 TS9 10 -9.127 1.259 0.860 64 HD12 TS9 10 HD12 TS9 10 -7.674 0.303 0.576 65 HD13 TS9 10 HD13 TS9 10 -8.368 1.264 -0.731 66 HB BB9 11 HB BB9 11 -2.585 3.784 6.062 67 H THR 12 H THR 12 -1.949 1.466 2.200 68 HA THR 12 HA THR 12 0.644 0.938 3.511 69 HB THR 12 HB THR 12 0.739 -1.193 2.221 70 HG21 THR 12 HG21 THR 12 -0.964 -2.372 3.576 71 HG22 THR 12 HG22 THR 12 -1.650 -0.813 4.034 72 HG23 THR 12 HG23 THR 12 -0.012 -1.237 4.532 73 HB BB9 13 HB BB9 13 1.519 3.446 -1.289 74 HC BB9 13 HC BB9 13 3.757 2.101 -1.567 75 H DSN 14 HN DSN 14 4.477 2.409 0.651 76 HA DSN 14 H2 DSN 14 6.224 2.065 -0.864 77 HB2 DSN 14 HB2 DSN 14 5.871 -0.851 -0.111 78 HB3 DSN 14 HB3 DSN 14 7.095 -0.193 -1.201 79 HB BB9 15 HB BB9 15 7.747 1.971 4.427 80 H DHA 16 H DHA 16 10.286 1.099 0.805 81 HB1 DHA 16 HB1 DHA 16 12.597 1.234 3.699 82 HB2 DHA 16 HB2 DHA 16 14.079 0.968 2.596 83 H DHA 17 HN DHA 17 14.629 0.752 0.976 84 HB1 DHA 17 HB1 DHA 17 13.177 0.463 -2.419 85 HB2 DHA 17 HB2 DHA 17 14.865 0.217 -3.176 86 HN1 NH2 18 HT1 DHA 17 17.988 0.098 -1.878 87 HN2 NH2 18 HT2 DHA 17 16.610 0.096 -2.887 Start of MODEL 16 1 HC3 QUA 0 HC3 QUA 0 -0.529 -2.612 -2.103 2 HC8 QUA 0 HC8 QUA 0 -5.616 -1.999 0.512 3 H16 QUA 0 H16 QUA 0 -5.502 0.027 -0.566 4 HC71 QUA 0 HC71 QUA 0 -7.567 -2.677 -1.029 5 H13 QUA 0 H13 QUA 0 -2.950 -3.275 -4.759 6 H15 QUA 0 H15 QUA 0 -0.979 -2.839 -5.355 7 HC5 QUA 0 HC5 QUA 0 -4.898 -3.383 -4.151 8 H141 QUA 0 H141 QUA 0 -3.262 -5.397 -3.595 9 H142 QUA 0 H142 QUA 0 -1.562 -5.401 -3.131 10 H143 QUA 0 H143 QUA 0 -2.011 -5.535 -4.831 11 HC6 QUA 0 HC6 QUA 0 -7.053 -3.616 -3.259 12 H ILE 1 H ILE 1 -5.481 -4.623 -0.451 13 HA ILE 1 HA ILE 1 -7.228 -3.296 1.212 14 HB ILE 1 HB ILE 1 -8.158 -5.411 2.305 15 HG12 ILE 1 HG12 ILE 1 -7.817 -6.551 -0.472 16 HG13 ILE 1 HG13 ILE 1 -6.723 -6.932 0.853 17 HG21 ILE 1 HG21 ILE 1 -9.520 -3.741 1.133 18 HG22 ILE 1 HG22 ILE 1 -10.154 -5.372 0.921 19 HG23 ILE 1 HG23 ILE 1 -9.254 -4.599 -0.385 20 HD11 ILE 1 HD11 ILE 1 -8.622 -7.843 2.121 21 HD12 ILE 1 HD12 ILE 1 -8.355 -8.680 0.592 22 HD13 ILE 1 HD13 ILE 1 -9.672 -7.519 0.742 23 H ALA 2 H ALA 2 -4.744 -5.529 0.473 24 HA ALA 2 HA ALA 2 -3.259 -4.803 2.785 25 HB1 ALA 2 HB1 ALA 2 -4.643 -6.554 3.775 26 HB2 ALA 2 HB2 ALA 2 -2.953 -7.052 3.695 27 HB3 ALA 2 HB3 ALA 2 -4.113 -7.683 2.527 28 H DHA 3 H DHA 3 -1.191 -4.779 2.274 29 HB1 DHA 3 HB1 DHA 3 -0.568 -6.817 -0.741 30 HB2 DHA 3 HB2 DHA 3 1.040 -5.942 -1.059 31 H ALA 4 H ALA 4 1.922 -4.448 -0.737 32 HA ALA 4 HA ALA 4 2.685 -2.611 1.403 33 HB1 ALA 4 HB1 ALA 4 4.689 -4.513 0.273 34 HB2 ALA 4 HB2 ALA 4 3.620 -5.003 1.589 35 HB3 ALA 4 HB3 ALA 4 4.720 -3.633 1.805 36 H SER 5 H SER 5 3.054 -0.704 0.492 37 HB2 SER 5 HB2 SER 5 5.165 -1.111 -2.548 38 HB3 SER 5 HB3 SER 5 5.208 0.639 -2.750 39 HB BB9 6 HB BB9 6 1.041 -1.392 -5.457 40 H THR 7 H THR 7 -0.194 1.900 -2.602 41 HA THR 7 HA THR 7 -2.587 2.063 -4.242 42 HB THR 7 HB THR 7 -2.695 0.430 -2.080 43 HG1 THR 7 HG1 THR 7 -4.867 2.078 -2.907 44 HG21 THR 7 HG21 THR 7 -3.898 3.004 -1.059 45 HG22 THR 7 HG22 THR 7 -2.326 2.397 -0.542 46 HG23 THR 7 HG23 THR 7 -3.780 1.454 -0.226 47 H DBU 8 H1 DBU 8 -3.986 3.900 -3.427 48 HB DBU 8 HB1 DBU 8 -2.733 7.736 -3.595 49 HG1 DBU 8 HG1 DBU 8 -1.180 7.107 -5.344 50 HG2 DBU 8 HG2 DBU 8 -2.261 5.761 -5.699 51 HG3 DBU 8 HG3 DBU 8 -0.937 5.549 -4.551 52 HA DCY 9 HA DCY 9 -6.521 6.709 -0.696 53 HB2 DCY 9 HB2 DCY 9 -5.431 8.469 0.409 54 HB3 DCY 9 HB3 DCY 9 -3.971 7.485 0.692 55 H TS9 10 HN1 TS9 10 -4.885 4.078 0.604 56 HA TS9 10 HA TS9 10 -6.627 4.264 2.970 57 HG3 TS9 10 HG3 TS9 10 -5.662 0.895 0.981 58 HG21 TS9 10 HG21 TS9 10 -7.774 0.824 2.821 59 HG22 TS9 10 HG22 TS9 10 -8.335 2.475 3.090 60 HG23 TS9 10 HG23 TS9 10 -6.972 1.843 4.014 61 HG1 TS9 10 HG1 TS9 10 -6.542 2.810 -0.117 62 HD2 TS9 10 HD2 TS9 10 -8.373 4.069 0.001 63 HD11 TS9 10 HD11 TS9 10 -7.597 0.473 0.347 64 HD12 TS9 10 HD12 TS9 10 -8.249 1.501 -0.929 65 HD13 TS9 10 HD13 TS9 10 -9.066 1.406 0.632 66 HB BB9 11 HB BB9 11 -2.686 3.630 6.166 67 H THR 12 H THR 12 -1.957 1.507 2.208 68 HA THR 12 HA THR 12 0.629 0.950 3.515 69 HB THR 12 HB THR 12 0.722 -1.199 2.274 70 HG21 THR 12 HG21 THR 12 -1.718 -0.846 4.022 71 HG22 THR 12 HG22 THR 12 -0.078 -1.162 4.589 72 HG23 THR 12 HG23 THR 12 -0.936 -2.379 3.644 73 HB BB9 13 HB BB9 13 1.400 3.399 -1.337 74 HC BB9 13 HC BB9 13 3.675 2.102 -1.598 75 H DSN 14 HN DSN 14 4.284 0.884 0.951 76 HA DSN 14 H2 DSN 14 6.144 2.092 -0.901 77 HB2 DSN 14 HB2 DSN 14 5.841 -0.842 -0.195 78 HB3 DSN 14 HB3 DSN 14 7.028 -0.146 -1.300 79 HB BB9 15 HB BB9 15 7.688 1.637 4.408 80 H DHA 16 H DHA 16 10.194 1.867 0.671 81 HB1 DHA 16 HB1 DHA 16 12.518 2.323 3.520 82 HB2 DHA 16 HB2 DHA 16 13.980 2.479 2.371 83 H DHA 17 HN DHA 17 14.504 2.487 0.728 84 HB1 DHA 17 HB1 DHA 17 13.043 1.991 -2.639 85 HB2 DHA 17 HB2 DHA 17 14.699 2.265 -3.456 86 HN1 NH2 18 HT1 DHA 17 17.783 2.975 -2.247 87 HN2 NH2 18 HT2 DHA 17 16.421 2.628 -3.218 Start of MODEL 17 1 HC3 QUA 0 HC3 QUA 0 -0.541 -2.650 -2.098 2 HC8 QUA 0 HC8 QUA 0 -5.626 -2.031 0.517 3 H16 QUA 0 H16 QUA 0 -5.451 -0.028 -0.703 4 HC71 QUA 0 HC71 QUA 0 -7.575 -2.748 -1.011 5 H13 QUA 0 H13 QUA 0 -2.958 -3.349 -4.746 6 H15 QUA 0 H15 QUA 0 -0.964 -3.029 -5.380 7 HC5 QUA 0 HC5 QUA 0 -4.909 -3.458 -4.135 8 H141 QUA 0 H141 QUA 0 -1.984 -5.603 -4.797 9 H142 QUA 0 H142 QUA 0 -3.266 -5.466 -3.593 10 H143 QUA 0 H143 QUA 0 -1.577 -5.455 -3.087 11 HC6 QUA 0 HC6 QUA 0 -7.062 -3.697 -3.235 12 H ILE 1 H ILE 1 -5.466 -4.665 -0.421 13 HA ILE 1 HA ILE 1 -7.175 -3.331 1.248 14 HB ILE 1 HB ILE 1 -8.264 -5.320 2.319 15 HG12 ILE 1 HG12 ILE 1 -7.620 -6.668 -0.317 16 HG13 ILE 1 HG13 ILE 1 -6.836 -7.041 1.213 17 HG21 ILE 1 HG21 ILE 1 -9.178 -4.794 -0.504 18 HG22 ILE 1 HG22 ILE 1 -9.435 -3.689 0.846 19 HG23 ILE 1 HG23 ILE 1 -10.171 -5.292 0.866 20 HD11 ILE 1 HD11 ILE 1 -8.477 -8.702 0.820 21 HD12 ILE 1 HD12 ILE 1 -9.711 -7.493 0.469 22 HD13 ILE 1 HD13 ILE 1 -9.086 -7.663 2.109 23 H ALA 2 H ALA 2 -4.733 -5.566 0.469 24 HA ALA 2 HA ALA 2 -3.251 -4.920 2.805 25 HB1 ALA 2 HB1 ALA 2 -4.621 -6.685 3.762 26 HB2 ALA 2 HB2 ALA 2 -2.946 -7.218 3.623 27 HB3 ALA 2 HB3 ALA 2 -4.148 -7.777 2.460 28 H DHA 3 H DHA 3 -1.204 -4.834 2.256 29 HB1 DHA 3 HB1 DHA 3 -0.557 -6.863 -0.760 30 HB2 DHA 3 HB2 DHA 3 1.039 -5.966 -1.079 31 H ALA 4 H ALA 4 1.914 -4.470 -0.749 32 HA ALA 4 HA ALA 4 2.655 -2.632 1.402 33 HB1 ALA 4 HB1 ALA 4 4.688 -3.646 1.816 34 HB2 ALA 4 HB2 ALA 4 4.682 -4.508 0.274 35 HB3 ALA 4 HB3 ALA 4 3.605 -5.024 1.575 36 H SER 5 H SER 5 3.038 -0.718 0.507 37 HB2 SER 5 HB2 SER 5 5.142 -1.117 -2.545 38 HB3 SER 5 HB3 SER 5 5.208 0.635 -2.723 39 HB BB9 6 HB BB9 6 1.026 -1.353 -5.438 40 H THR 7 H THR 7 -0.148 2.039 -2.669 41 HA THR 7 HA THR 7 -2.547 2.161 -4.299 42 HB THR 7 HB THR 7 -2.702 0.528 -2.190 43 HG1 THR 7 HG1 THR 7 -4.866 0.709 -2.486 44 HG21 THR 7 HG21 THR 7 -2.137 2.436 -0.619 45 HG22 THR 7 HG22 THR 7 -3.589 1.520 -0.233 46 HG23 THR 7 HG23 THR 7 -3.725 3.102 -0.999 47 H DBU 8 H1 DBU 8 -3.988 3.971 -3.413 48 HB DBU 8 HB1 DBU 8 -2.816 7.842 -3.587 49 HG1 DBU 8 HG1 DBU 8 -0.950 5.728 -4.552 50 HG2 DBU 8 HG2 DBU 8 -1.254 7.273 -5.347 51 HG3 DBU 8 HG3 DBU 8 -2.281 5.884 -5.699 52 HA DCY 9 HA DCY 9 -6.593 6.694 -0.713 53 HB2 DCY 9 HB2 DCY 9 -5.562 8.488 0.392 54 HB3 DCY 9 HB3 DCY 9 -4.072 7.551 0.681 55 H TS9 10 HN1 TS9 10 -4.932 4.087 0.574 56 HA TS9 10 HA TS9 10 -6.622 4.274 2.977 57 HG3 TS9 10 HG3 TS9 10 -5.650 0.861 1.052 58 HG21 TS9 10 HG21 TS9 10 -6.936 1.879 4.053 59 HG22 TS9 10 HG22 TS9 10 -7.725 0.823 2.884 60 HG23 TS9 10 HG23 TS9 10 -8.313 2.469 3.124 61 HG1 TS9 10 HG1 TS9 10 -6.539 2.761 -0.098 62 HD2 TS9 10 HD2 TS9 10 -8.927 3.394 1.289 63 HD11 TS9 10 HD11 TS9 10 -8.294 1.460 -0.856 64 HD12 TS9 10 HD12 TS9 10 -9.037 1.351 0.739 65 HD13 TS9 10 HD13 TS9 10 -7.570 0.438 0.387 66 HB BB9 11 HB BB9 11 -2.581 3.810 6.077 67 H THR 12 H THR 12 -1.980 1.444 2.242 68 HA THR 12 HA THR 12 0.614 0.910 3.542 69 HB THR 12 HB THR 12 0.700 -1.222 2.271 70 HG21 THR 12 HG21 THR 12 -1.728 -0.823 4.029 71 HG22 THR 12 HG22 THR 12 -0.102 -1.239 4.568 72 HG23 THR 12 HG23 THR 12 -1.029 -2.385 3.602 73 HB BB9 13 HB BB9 13 1.477 3.466 -1.229 74 HC BB9 13 HC BB9 13 3.696 2.102 -1.555 75 H DSN 14 HN DSN 14 4.444 2.370 0.662 76 HA DSN 14 H2 DSN 14 6.179 2.045 -0.866 77 HB2 DSN 14 HB2 DSN 14 5.824 -0.888 -0.190 78 HB3 DSN 14 HB3 DSN 14 7.019 -0.201 -1.292 79 HB BB9 15 HB BB9 15 7.805 1.957 4.359 80 H DHA 16 H DHA 16 10.107 0.397 0.817 81 HB1 DHA 16 HB1 DHA 16 12.461 0.315 3.677 82 HB2 DHA 16 HB2 DHA 16 13.851 -0.283 2.582 83 H DHA 17 HN DHA 17 14.314 -0.713 0.969 84 HB1 DHA 17 HB1 DHA 17 12.751 -0.923 -2.385 85 HB2 DHA 17 HB2 DHA 17 14.354 -1.497 -3.152 86 HN1 NH2 18 HT1 DHA 17 17.439 -2.087 -1.895 87 HN2 NH2 18 HT2 DHA 17 16.055 -1.907 -2.879 Start of MODEL 18 1 HC3 QUA 0 HC3 QUA 0 -0.554 -2.557 -2.106 2 HC8 QUA 0 HC8 QUA 0 -5.623 -1.962 0.546 3 H16 QUA 0 H16 QUA 0 -5.616 0.073 -0.381 4 HC71 QUA 0 HC71 QUA 0 -7.589 -2.611 -0.995 5 H13 QUA 0 H13 QUA 0 -2.990 -3.177 -4.756 6 H15 QUA 0 H15 QUA 0 -0.817 -2.171 -4.230 7 HC5 QUA 0 HC5 QUA 0 -4.938 -3.293 -4.137 8 H141 QUA 0 H141 QUA 0 -2.092 -5.444 -4.867 9 H142 QUA 0 H142 QUA 0 -3.314 -5.311 -3.603 10 H143 QUA 0 H143 QUA 0 -1.602 -5.341 -3.176 11 HC6 QUA 0 HC6 QUA 0 -7.090 -3.528 -3.236 12 H ILE 1 H ILE 1 -5.513 -4.577 -0.455 13 HA ILE 1 HA ILE 1 -7.208 -3.250 1.248 14 HB ILE 1 HB ILE 1 -8.240 -5.298 2.310 15 HG12 ILE 1 HG12 ILE 1 -7.761 -6.532 -0.412 16 HG13 ILE 1 HG13 ILE 1 -6.825 -6.934 1.022 17 HG21 ILE 1 HG21 ILE 1 -9.513 -3.632 1.020 18 HG22 ILE 1 HG22 ILE 1 -10.193 -5.252 0.877 19 HG23 ILE 1 HG23 ILE 1 -9.239 -4.577 -0.443 20 HD11 ILE 1 HD11 ILE 1 -8.484 -8.612 0.689 21 HD12 ILE 1 HD12 ILE 1 -9.761 -7.402 0.585 22 HD13 ILE 1 HD13 ILE 1 -8.925 -7.671 2.114 23 H ALA 2 H ALA 2 -4.803 -5.528 0.427 24 HA ALA 2 HA ALA 2 -3.287 -4.904 2.756 25 HB1 ALA 2 HB1 ALA 2 -2.982 -7.205 3.535 26 HB2 ALA 2 HB2 ALA 2 -4.162 -7.760 2.348 27 HB3 ALA 2 HB3 ALA 2 -4.668 -6.700 3.665 28 H DHA 3 H DHA 3 -1.243 -4.824 2.204 29 HB1 DHA 3 HB1 DHA 3 -0.617 -6.795 -0.854 30 HB2 DHA 3 HB2 DHA 3 0.993 -5.916 -1.150 31 H ALA 4 H ALA 4 1.885 -4.437 -0.788 32 HA ALA 4 HA ALA 4 2.652 -2.656 1.398 33 HB1 ALA 4 HB1 ALA 4 3.554 -5.084 1.525 34 HB2 ALA 4 HB2 ALA 4 4.641 -3.724 1.841 35 HB3 ALA 4 HB3 ALA 4 4.672 -4.537 0.274 36 H SER 5 H SER 5 3.056 -0.742 0.517 37 HB2 SER 5 HB2 SER 5 5.212 -1.144 -2.494 38 HB3 SER 5 HB3 SER 5 5.299 0.608 -2.656 39 HB BB9 6 HB BB9 6 1.156 -1.315 -5.479 40 H THR 7 H THR 7 -0.145 1.941 -2.602 41 HA THR 7 HA THR 7 -2.560 1.989 -4.232 42 HB THR 7 HB THR 7 -2.599 0.408 -2.058 43 HG1 THR 7 HG1 THR 7 -5.000 1.594 -2.177 44 HG21 THR 7 HG21 THR 7 -3.568 1.424 -0.151 45 HG22 THR 7 HG22 THR 7 -3.789 2.960 -0.983 46 HG23 THR 7 HG23 THR 7 -2.169 2.411 -0.562 47 H DBU 8 H1 DBU 8 -4.035 3.773 -3.404 48 HB DBU 8 HB1 DBU 8 -2.967 7.668 -3.685 49 HG1 DBU 8 HG1 DBU 8 -2.356 5.692 -5.747 50 HG2 DBU 8 HG2 DBU 8 -1.047 5.556 -4.572 51 HG3 DBU 8 HG3 DBU 8 -1.344 7.092 -5.389 52 HA DCY 9 HA DCY 9 -6.738 6.463 -0.803 53 HB2 DCY 9 HB2 DCY 9 -5.806 8.358 0.211 54 HB3 DCY 9 HB3 DCY 9 -4.272 7.513 0.553 55 H TS9 10 HN1 TS9 10 -4.950 4.002 0.585 56 HA TS9 10 HA TS9 10 -6.606 4.226 3.009 57 HG3 TS9 10 HG3 TS9 10 -5.163 1.332 0.990 58 HG21 TS9 10 HG21 TS9 10 -6.787 1.841 4.185 59 HG22 TS9 10 HG22 TS9 10 -7.605 0.737 3.082 60 HG23 TS9 10 HG23 TS9 10 -8.219 2.376 3.309 61 HG1 TS9 10 HG1 TS9 10 -6.606 2.598 -0.005 62 HD2 TS9 10 HD2 TS9 10 -8.995 3.218 1.341 63 HD11 TS9 10 HD11 TS9 10 -9.024 1.161 1.018 64 HD12 TS9 10 HD12 TS9 10 -7.558 0.278 0.599 65 HD13 TS9 10 HD13 TS9 10 -8.384 1.243 -0.624 66 HB BB9 11 HB BB9 11 -2.480 3.964 6.020 67 H THR 12 H THR 12 -1.954 1.449 2.273 68 HA THR 12 HA THR 12 0.656 0.934 3.547 69 HB THR 12 HB THR 12 0.710 -1.211 2.298 70 HG21 THR 12 HG21 THR 12 -1.638 -0.692 4.123 71 HG22 THR 12 HG22 THR 12 -0.043 -1.304 4.567 72 HG23 THR 12 HG23 THR 12 -1.137 -2.305 3.612 73 HB BB9 13 HB BB9 13 1.506 3.401 -1.282 74 HC BB9 13 HC BB9 13 3.771 2.081 -1.517 75 H DSN 14 HN DSN 14 4.471 2.330 0.718 76 HA DSN 14 H2 DSN 14 6.239 1.997 -0.768 77 HB2 DSN 14 HB2 DSN 14 5.840 -0.937 -0.119 78 HB3 DSN 14 HB3 DSN 14 7.069 -0.256 -1.187 79 HB BB9 15 HB BB9 15 7.646 1.519 4.561 80 H DHA 16 H DHA 16 10.258 1.308 0.894 81 HB1 DHA 16 HB1 DHA 16 12.540 1.718 3.781 82 HB2 DHA 16 HB2 DHA 16 14.043 1.594 2.681 83 H DHA 17 HN DHA 17 14.612 1.336 1.068 84 HB1 DHA 17 HB1 DHA 17 13.188 1.085 -2.338 85 HB2 DHA 17 HB2 DHA 17 14.886 0.905 -3.094 86 HN1 NH2 18 HT1 DHA 17 18.001 0.794 -1.779 87 HN2 NH2 18 HT2 DHA 17 16.631 0.808 -2.796 Start of MODEL 19 1 HC3 QUA 0 HC3 QUA 0 -0.594 -2.581 -2.141 2 HC8 QUA 0 HC8 QUA 0 -5.625 -1.935 0.576 3 H16 QUA 0 H16 QUA 0 -7.026 -0.623 -1.083 4 HC71 QUA 0 HC71 QUA 0 -7.610 -2.611 -0.920 5 H13 QUA 0 H13 QUA 0 -3.069 -3.176 -4.759 6 H15 QUA 0 H15 QUA 0 -1.096 -2.792 -5.381 7 HC5 QUA 0 HC5 QUA 0 -5.015 -3.287 -4.113 8 H141 QUA 0 H141 QUA 0 -3.416 -5.308 -3.614 9 H142 QUA 0 H142 QUA 0 -1.703 -5.365 -3.197 10 H143 QUA 0 H143 QUA 0 -2.202 -5.455 -4.886 11 HC6 QUA 0 HC6 QUA 0 -7.153 -3.517 -3.174 12 H ILE 1 H ILE 1 -5.502 -4.550 -0.403 13 HA ILE 1 HA ILE 1 -7.166 -3.240 1.318 14 HB ILE 1 HB ILE 1 -8.283 -5.250 2.349 15 HG12 ILE 1 HG12 ILE 1 -7.704 -6.489 -0.356 16 HG13 ILE 1 HG13 ILE 1 -6.945 -6.969 1.157 17 HG21 ILE 1 HG21 ILE 1 -9.441 -3.522 0.981 18 HG22 ILE 1 HG22 ILE 1 -10.221 -5.103 0.948 19 HG23 ILE 1 HG23 ILE 1 -9.248 -4.571 -0.423 20 HD11 ILE 1 HD11 ILE 1 -9.227 -7.547 2.007 21 HD12 ILE 1 HD12 ILE 1 -8.641 -8.546 0.679 22 HD13 ILE 1 HD13 ILE 1 -9.827 -7.280 0.370 23 H ALA 2 H ALA 2 -4.742 -5.429 0.440 24 HA ALA 2 HA ALA 2 -3.255 -4.906 2.796 25 HB1 ALA 2 HB1 ALA 2 -2.968 -7.226 3.540 26 HB2 ALA 2 HB2 ALA 2 -4.159 -7.749 2.349 27 HB3 ALA 2 HB3 ALA 2 -4.646 -6.703 3.683 28 H DHA 3 H DHA 3 -1.199 -4.861 2.274 29 HB1 DHA 3 HB1 DHA 3 -0.557 -6.802 -0.793 30 HB2 DHA 3 HB2 DHA 3 1.042 -5.903 -1.091 31 H ALA 4 H ALA 4 1.892 -4.384 -0.751 32 HA ALA 4 HA ALA 4 2.666 -2.601 1.427 33 HB1 ALA 4 HB1 ALA 4 3.584 -5.043 1.543 34 HB2 ALA 4 HB2 ALA 4 4.638 -3.667 1.904 35 HB3 ALA 4 HB3 ALA 4 4.718 -4.454 0.325 36 H SER 5 H SER 5 3.081 -0.688 0.525 37 HB2 SER 5 HB2 SER 5 5.212 -1.124 -2.491 38 HB3 SER 5 HB3 SER 5 5.262 0.623 -2.711 39 HB BB9 6 HB BB9 6 1.135 -1.405 -5.450 40 H THR 7 H THR 7 -0.134 1.886 -2.613 41 HA THR 7 HA THR 7 -2.512 2.046 -4.276 42 HB THR 7 HB THR 7 -2.660 0.346 -2.219 43 HG1 THR 7 HG1 THR 7 -4.448 0.489 -3.420 44 HG21 THR 7 HG21 THR 7 -3.576 1.257 -0.242 45 HG22 THR 7 HG22 THR 7 -3.746 2.858 -0.960 46 HG23 THR 7 HG23 THR 7 -2.145 2.223 -0.588 47 H DBU 8 H1 DBU 8 -3.935 3.855 -3.475 48 HB DBU 8 HB1 DBU 8 -2.715 7.707 -3.531 49 HG1 DBU 8 HG1 DBU 8 -0.831 5.587 -4.441 50 HG2 DBU 8 HG2 DBU 8 -1.098 7.137 -5.241 51 HG3 DBU 8 HG3 DBU 8 -2.119 5.755 -5.637 52 HA DCY 9 HA DCY 9 -6.605 6.549 -0.800 53 HB2 DCY 9 HB2 DCY 9 -5.628 8.369 0.308 54 HB3 DCY 9 HB3 DCY 9 -4.134 7.456 0.648 55 H TS9 10 HN1 TS9 10 -4.899 4.008 0.594 56 HA TS9 10 HA TS9 10 -6.625 4.217 2.973 57 HG3 TS9 10 HG3 TS9 10 -5.266 0.888 2.691 58 HG21 TS9 10 HG21 TS9 10 -8.306 2.408 3.176 59 HG22 TS9 10 HG22 TS9 10 -6.917 1.819 4.087 60 HG23 TS9 10 HG23 TS9 10 -7.730 0.759 2.937 61 HG1 TS9 10 HG1 TS9 10 -6.581 2.654 -0.080 62 HD2 TS9 10 HD2 TS9 10 -8.985 3.310 1.234 63 HD11 TS9 10 HD11 TS9 10 -8.293 1.309 -0.802 64 HD12 TS9 10 HD12 TS9 10 -9.109 1.321 0.761 65 HD13 TS9 10 HD13 TS9 10 -7.659 0.345 0.532 66 HB BB9 11 HB BB9 11 -2.599 3.749 6.092 67 H THR 12 H THR 12 -1.956 1.446 2.226 68 HA THR 12 HA THR 12 0.642 0.924 3.523 69 HB THR 12 HB THR 12 0.738 -1.204 2.231 70 HG21 THR 12 HG21 THR 12 -0.956 -2.392 3.588 71 HG22 THR 12 HG22 THR 12 -1.652 -0.836 4.045 72 HG23 THR 12 HG23 THR 12 -0.011 -1.248 4.542 73 HB BB9 13 HB BB9 13 1.485 3.464 -1.263 74 HC BB9 13 HC BB9 13 3.703 2.105 -1.588 75 H DSN 14 HN DSN 14 4.450 2.438 0.618 76 HA DSN 14 H2 DSN 14 6.180 2.090 -0.917 77 HB2 DSN 14 HB2 DSN 14 5.854 -0.818 -0.127 78 HB3 DSN 14 HB3 DSN 14 7.063 -0.166 -1.236 79 HB BB9 15 HB BB9 15 7.800 2.162 4.327 80 H DHA 16 H DHA 16 10.208 0.822 0.763 81 HB1 DHA 16 HB1 DHA 16 12.604 1.116 3.574 82 HB2 DHA 16 HB2 DHA 16 14.030 0.616 2.478 83 H DHA 17 HN DHA 17 14.514 0.181 0.869 84 HB1 DHA 17 HB1 DHA 17 12.890 -0.582 -2.368 85 HB2 DHA 17 HB2 DHA 17 14.537 -0.928 -3.174 86 HN1 NH2 18 HT1 DHA 17 17.727 -0.814 -2.058 87 HN2 NH2 18 HT2 DHA 17 16.295 -0.984 -2.971 Start of MODEL 20 1 HC3 QUA 0 HC3 QUA 0 -0.564 -2.644 -2.087 2 HC8 QUA 0 HC8 QUA 0 -5.633 -2.003 0.554 3 H16 QUA 0 H16 QUA 0 -6.253 -0.681 -1.879 4 HC71 QUA 0 HC71 QUA 0 -7.593 -2.712 -0.961 5 H13 QUA 0 H13 QUA 0 -3.001 -3.329 -4.722 6 H15 QUA 0 H15 QUA 0 -0.656 -3.863 -5.075 7 HC5 QUA 0 HC5 QUA 0 -4.950 -3.428 -4.101 8 H141 QUA 0 H141 QUA 0 -3.313 -5.437 -3.515 9 H142 QUA 0 H142 QUA 0 -1.600 -5.448 -3.095 10 H143 QUA 0 H143 QUA 0 -2.095 -5.596 -4.781 11 HC6 QUA 0 HC6 QUA 0 -7.099 -3.658 -3.190 12 H ILE 1 H ILE 1 -5.493 -4.649 -0.403 13 HA ILE 1 HA ILE 1 -7.177 -3.306 1.298 14 HB ILE 1 HB ILE 1 -8.167 -5.368 2.404 15 HG12 ILE 1 HG12 ILE 1 -7.819 -6.580 -0.346 16 HG13 ILE 1 HG13 ILE 1 -6.780 -6.973 1.019 17 HG21 ILE 1 HG21 ILE 1 -9.248 -4.612 -0.308 18 HG22 ILE 1 HG22 ILE 1 -9.480 -3.689 1.177 19 HG23 ILE 1 HG23 ILE 1 -10.162 -5.308 1.030 20 HD11 ILE 1 HD11 ILE 1 -9.747 -7.442 0.855 21 HD12 ILE 1 HD12 ILE 1 -8.727 -7.807 2.246 22 HD13 ILE 1 HD13 ILE 1 -8.481 -8.661 0.723 23 H ALA 2 H ALA 2 -4.761 -5.583 0.496 24 HA ALA 2 HA ALA 2 -3.246 -4.930 2.819 25 HB1 ALA 2 HB1 ALA 2 -4.637 -6.727 3.730 26 HB2 ALA 2 HB2 ALA 2 -2.945 -7.213 3.637 27 HB3 ALA 2 HB3 ALA 2 -4.097 -7.798 2.438 28 H DHA 3 H DHA 3 -1.203 -4.839 2.261 29 HB1 DHA 3 HB1 DHA 3 -0.552 -6.858 -0.762 30 HB2 DHA 3 HB2 DHA 3 1.043 -5.959 -1.075 31 H ALA 4 H ALA 4 1.910 -4.454 -0.746 32 HA ALA 4 HA ALA 4 2.641 -2.614 1.402 33 HB1 ALA 4 HB1 ALA 4 4.681 -4.490 0.297 34 HB2 ALA 4 HB2 ALA 4 3.595 -5.005 1.589 35 HB3 ALA 4 HB3 ALA 4 4.672 -3.622 1.836 36 H SER 5 H SER 5 3.001 -0.708 0.496 37 HB2 SER 5 HB2 SER 5 5.162 -1.109 -2.513 38 HB3 SER 5 HB3 SER 5 5.222 0.642 -2.703 39 HB BB9 6 HB BB9 6 1.079 -1.385 -5.464 40 H THR 7 H THR 7 -0.097 2.075 -2.776 41 HA THR 7 HA THR 7 -2.462 2.221 -4.440 42 HB THR 7 HB THR 7 -2.717 0.520 -2.431 43 HG1 THR 7 HG1 THR 7 -4.857 2.326 -2.671 44 HG21 THR 7 HG21 THR 7 -2.061 2.328 -0.764 45 HG22 THR 7 HG22 THR 7 -3.521 1.413 -0.404 46 HG23 THR 7 HG23 THR 7 -3.645 3.041 -1.069 47 H DBU 8 H1 DBU 8 -3.962 3.974 -3.405 48 HB DBU 8 HB1 DBU 8 -2.826 7.865 -3.584 49 HG1 DBU 8 HG1 DBU 8 -1.276 7.336 -5.364 50 HG2 DBU 8 HG2 DBU 8 -2.280 5.931 -5.715 51 HG3 DBU 8 HG3 DBU 8 -0.935 5.790 -4.583 52 HA DCY 9 HA DCY 9 -6.571 6.642 -0.696 53 HB2 DCY 9 HB2 DCY 9 -5.574 8.464 0.388 54 HB3 DCY 9 HB3 DCY 9 -4.060 7.564 0.672 55 H TS9 10 HN1 TS9 10 -4.958 4.027 0.546 56 HA TS9 10 HA TS9 10 -6.630 4.232 2.957 57 HG3 TS9 10 HG3 TS9 10 -4.719 1.775 1.398 58 HG21 TS9 10 HG21 TS9 10 -6.941 1.837 4.036 59 HG22 TS9 10 HG22 TS9 10 -7.725 0.777 2.865 60 HG23 TS9 10 HG23 TS9 10 -8.316 2.422 3.101 61 HG1 TS9 10 HG1 TS9 10 -6.536 2.707 -0.118 62 HD2 TS9 10 HD2 TS9 10 -8.969 3.459 0.465 63 HD11 TS9 10 HD11 TS9 10 -8.295 1.411 -0.869 64 HD12 TS9 10 HD12 TS9 10 -9.054 1.334 0.720 65 HD13 TS9 10 HD13 TS9 10 -7.597 0.397 0.394 66 HB BB9 11 HB BB9 11 -2.635 3.738 6.110 67 H THR 12 H THR 12 -1.981 1.432 2.248 68 HA THR 12 HA THR 12 0.617 0.909 3.547 69 HB THR 12 HB THR 12 0.711 -1.223 2.271 70 HG21 THR 12 HG21 THR 12 -1.709 -0.861 4.050 71 HG22 THR 12 HG22 THR 12 -0.069 -1.233 4.584 72 HG23 THR 12 HG23 THR 12 -0.972 -2.408 3.629 73 HB BB9 13 HB BB9 13 1.427 3.447 -1.247 74 HC BB9 13 HC BB9 13 3.662 2.112 -1.566 75 H DSN 14 HN DSN 14 4.400 2.404 0.650 76 HA DSN 14 H2 DSN 14 6.147 2.074 -0.864 77 HB2 DSN 14 HB2 DSN 14 5.800 -0.850 -0.143 78 HB3 DSN 14 HB3 DSN 14 7.014 -0.179 -1.234 79 HB BB9 15 HB BB9 15 7.716 2.165 4.364 80 H DHA 16 H DHA 16 10.043 0.344 0.964 81 HB1 DHA 16 HB1 DHA 16 12.382 0.551 3.829 82 HB2 DHA 16 HB2 DHA 16 13.750 -0.242 2.839 83 H DHA 17 HN DHA 17 14.174 -0.989 1.331 84 HB1 DHA 17 HB1 DHA 17 12.770 -1.190 -2.083 85 HB2 DHA 17 HB2 DHA 17 14.270 -2.110 -2.707 86 HN1 NH2 18 HT1 DHA 17 17.086 -3.227 -1.208 87 HN2 NH2 18 HT2 DHA 17 15.835 -2.823 -2.298
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