NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
496057 | 2l2w | 17153 | 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 -0.514 -2.020 -2.453 2 HC8 QUA 0 HC8 QUA 0 -5.252 -2.322 0.796 3 H16 QUA 0 H16 QUA 0 -6.040 -0.594 -1.323 4 HC71 QUA 0 HC71 QUA 0 -7.327 -2.965 -0.604 5 H13 QUA 0 H13 QUA 0 -3.166 -2.587 -4.879 6 H15 QUA 0 H15 QUA 0 -1.152 -2.397 -5.734 7 HC5 QUA 0 HC5 QUA 0 -5.010 -3.017 -4.063 8 H141 QUA 0 H141 QUA 0 -3.220 -4.863 -3.965 9 H142 QUA 0 H142 QUA 0 -1.471 -4.810 -3.745 10 H143 QUA 0 H143 QUA 0 -2.158 -4.749 -5.368 11 HC6 QUA 0 HC6 QUA 0 -7.008 -3.581 -2.979 12 H ILE 1 H ILE 1 -5.035 -4.747 -0.479 13 HA ILE 1 HA ILE 1 -6.806 -3.859 1.446 14 HB ILE 1 HB ILE 1 -7.345 -6.177 2.338 15 HG12 ILE 1 HG12 ILE 1 -6.973 -6.967 -0.559 16 HG13 ILE 1 HG13 ILE 1 -5.803 -7.336 0.703 17 HG21 ILE 1 HG21 ILE 1 -9.015 -4.634 1.410 18 HG22 ILE 1 HG22 ILE 1 -9.411 -6.319 1.070 19 HG23 ILE 1 HG23 ILE 1 -8.725 -5.302 -0.196 20 HD11 ILE 1 HD11 ILE 1 -8.643 -8.312 0.534 21 HD12 ILE 1 HD12 ILE 1 -7.558 -8.609 1.891 22 HD13 ILE 1 HD13 ILE 1 -7.174 -9.257 0.296 23 H ALA 2 H ALA 2 -3.996 -5.226 0.270 24 HA ALA 2 HA ALA 2 -2.531 -4.832 2.653 25 HB1 ALA 2 HB1 ALA 2 -3.782 -6.864 3.294 26 HB2 ALA 2 HB2 ALA 2 -2.034 -7.105 3.274 27 HB3 ALA 2 HB3 ALA 2 -3.026 -7.719 1.950 28 H DHA 3 H DHA 3 -0.545 -4.436 2.072 29 HB1 DHA 3 HB1 DHA 3 0.111 -5.863 -1.290 30 HB2 DHA 3 HB2 DHA 3 1.732 -4.947 -1.409 31 H ALA 4 H ALA 4 2.916 -3.932 -0.546 32 HA ALA 4 HA ALA 4 3.052 -1.779 1.450 33 HB1 ALA 4 HB1 ALA 4 4.518 -3.616 2.177 34 HB2 ALA 4 HB2 ALA 4 5.427 -2.161 1.769 35 HB3 ALA 4 HB3 ALA 4 5.383 -3.517 0.643 36 H SER 5 H SER 5 3.175 0.125 0.448 37 HB2 SER 5 HB2 SER 5 5.315 -0.248 -2.647 38 HB3 SER 5 HB3 SER 5 5.170 1.479 -2.954 39 HB BB9 6 HB BB9 6 1.072 -1.234 -5.288 40 H THR 7 H THR 7 -0.545 1.859 -2.381 41 HA THR 7 HA THR 7 -2.841 1.851 -4.212 42 HB THR 7 HB THR 7 -3.419 0.293 -2.421 43 HG1 THR 7 HG1 THR 7 -5.110 2.085 -1.496 44 HG21 THR 7 HG21 THR 7 -3.111 2.591 -0.490 45 HG22 THR 7 HG22 THR 7 -1.907 1.320 -0.697 46 HG23 THR 7 HG23 THR 7 -3.523 0.918 -0.116 47 H DBU 8 H1 DBU 8 -4.426 3.602 -3.490 48 HB DBU 8 HB1 DBU 8 -3.669 7.580 -3.586 49 HG1 DBU 8 HG1 DBU 8 -1.585 5.775 -4.613 50 HG2 DBU 8 HG2 DBU 8 -2.217 7.182 -5.466 51 HG3 DBU 8 HG3 DBU 8 -2.980 5.607 -5.678 52 HA DCY 9 HA DCY 9 -7.239 5.674 -0.444 53 HB2 DCY 9 HB2 DCY 9 -6.622 7.747 0.400 54 HB3 DCY 9 HB3 DCY 9 -4.956 7.222 0.743 55 H TS9 10 HN1 TS9 10 -5.992 3.162 0.454 56 HA TS9 10 HA TS9 10 -7.039 3.382 3.112 57 HG3 TS9 10 HG3 TS9 10 -5.250 1.348 0.908 58 HG21 TS9 10 HG21 TS9 10 -7.118 -0.334 3.380 59 HG22 TS9 10 HG22 TS9 10 -7.767 1.158 4.061 60 HG23 TS9 10 HG23 TS9 10 -6.052 0.784 4.225 61 HG1 TS9 10 HG1 TS9 10 -7.663 1.839 0.410 62 HD2 TS9 10 HD2 TS9 10 -9.556 1.758 2.418 63 HD11 TS9 10 HD11 TS9 10 -7.797 -0.689 1.031 64 HD12 TS9 10 HD12 TS9 10 -9.168 0.097 0.250 65 HD13 TS9 10 HD13 TS9 10 -9.189 -0.186 1.990 66 HB BB9 11 HB BB9 11 -2.702 3.858 5.891 67 H THR 12 H THR 12 -1.937 1.453 2.096 68 HA THR 12 HA THR 12 0.746 1.371 3.306 69 HB THR 12 HB THR 12 1.146 -0.622 1.785 70 HG21 THR 12 HG21 THR 12 -0.738 -0.606 4.106 71 HG22 THR 12 HG22 THR 12 0.940 -1.151 4.018 72 HG23 THR 12 HG23 THR 12 -0.340 -2.114 3.281 73 HB BB9 13 HB BB9 13 1.238 4.125 -1.387 74 HC BB9 13 HC BB9 13 3.493 2.841 -1.894 75 HB2 MH6 14 HB2 MH6 14 6.337 0.067 -0.592 76 HB3 MH6 14 HB3 MH6 14 7.034 1.343 -1.582 77 HB BB9 15 HB BB9 15 8.103 4.051 3.603 78 H DHA 16 H DHA 16 9.777 0.954 0.796 79 HB1 DHA 16 HB1 DHA 16 12.470 1.679 3.236 80 HB2 DHA 16 HB2 DHA 16 13.633 0.496 2.381 81 H DHA 17 HN DHA 17 13.837 -0.594 1.045 82 HB1 DHA 17 HB1 DHA 17 11.762 -2.043 -1.657 83 HB2 DHA 17 HB2 DHA 17 13.199 -3.048 -2.295 84 HN1 NH2 18 HT1 DHA 17 16.433 -3.325 -1.334 85 HN2 NH2 18 HT2 DHA 17 14.916 -3.457 -2.105 Start of MODEL 2 1 HC3 QUA 0 HC3 QUA 0 -0.468 -1.999 -2.448 2 HC8 QUA 0 HC8 QUA 0 -5.232 -2.354 0.756 3 H16 QUA 0 H16 QUA 0 -6.268 -0.734 -1.332 4 HC71 QUA 0 HC71 QUA 0 -7.295 -2.988 -0.675 5 H13 QUA 0 H13 QUA 0 -3.093 -2.629 -4.894 6 H15 QUA 0 H15 QUA 0 -0.581 -3.031 -5.279 7 HC5 QUA 0 HC5 QUA 0 -4.931 -3.063 -4.098 8 H141 QUA 0 H141 QUA 0 -1.368 -4.792 -3.690 9 H142 QUA 0 H142 QUA 0 -1.978 -4.764 -5.345 10 H143 QUA 0 H143 QUA 0 -3.103 -4.894 -3.993 11 HC6 QUA 0 HC6 QUA 0 -6.938 -3.630 -3.037 12 H ILE 1 H ILE 1 -5.004 -4.763 -0.493 13 HA ILE 1 HA ILE 1 -6.835 -3.888 1.377 14 HB ILE 1 HB ILE 1 -7.420 -6.199 2.237 15 HG12 ILE 1 HG12 ILE 1 -6.869 -6.982 -0.637 16 HG13 ILE 1 HG13 ILE 1 -5.823 -7.396 0.716 17 HG21 ILE 1 HG21 ILE 1 -9.438 -6.321 0.925 18 HG22 ILE 1 HG22 ILE 1 -8.696 -5.382 -0.370 19 HG23 ILE 1 HG23 ILE 1 -9.022 -4.628 1.190 20 HD11 ILE 1 HD11 ILE 1 -7.727 -8.620 1.733 21 HD12 ILE 1 HD12 ILE 1 -7.183 -9.282 0.191 22 HD13 ILE 1 HD13 ILE 1 -8.652 -8.308 0.264 23 H ALA 2 H ALA 2 -4.008 -5.303 0.278 24 HA ALA 2 HA ALA 2 -2.592 -4.867 2.684 25 HB1 ALA 2 HB1 ALA 2 -2.143 -7.093 3.402 26 HB2 ALA 2 HB2 ALA 2 -2.997 -7.772 2.016 27 HB3 ALA 2 HB3 ALA 2 -3.895 -6.919 3.272 28 H DHA 3 H DHA 3 -0.643 -4.382 2.061 29 HB1 DHA 3 HB1 DHA 3 -0.044 -5.770 -1.320 30 HB2 DHA 3 HB2 DHA 3 1.584 -4.866 -1.455 31 H ALA 4 H ALA 4 2.791 -3.888 -0.601 32 HA ALA 4 HA ALA 4 3.010 -1.787 1.436 33 HB1 ALA 4 HB1 ALA 4 5.298 -3.567 0.599 34 HB2 ALA 4 HB2 ALA 4 4.427 -3.683 2.128 35 HB3 ALA 4 HB3 ALA 4 5.368 -2.237 1.756 36 H SER 5 H SER 5 3.168 0.124 0.447 37 HB2 SER 5 HB2 SER 5 5.316 -0.271 -2.638 38 HB3 SER 5 HB3 SER 5 5.197 1.459 -2.941 39 HB BB9 6 HB BB9 6 1.080 -1.179 -5.322 40 H THR 7 H THR 7 -0.534 1.909 -2.399 41 HA THR 7 HA THR 7 -2.863 1.835 -4.185 42 HB THR 7 HB THR 7 -3.375 0.276 -2.374 43 HG1 THR 7 HG1 THR 7 -5.338 1.048 -2.417 44 HG21 THR 7 HG21 THR 7 -1.867 1.358 -0.679 45 HG22 THR 7 HG22 THR 7 -3.463 0.920 -0.074 46 HG23 THR 7 HG23 THR 7 -3.102 2.600 -0.467 47 H DBU 8 H1 DBU 8 -4.472 3.548 -3.479 48 HB DBU 8 HB1 DBU 8 -3.827 7.538 -3.657 49 HG1 DBU 8 HG1 DBU 8 -2.399 7.136 -5.554 50 HG2 DBU 8 HG2 DBU 8 -3.116 5.533 -5.714 51 HG3 DBU 8 HG3 DBU 8 -1.710 5.770 -4.677 52 HA DCY 9 HA DCY 9 -7.299 5.615 -0.427 53 HB2 DCY 9 HB2 DCY 9 -6.722 7.719 0.365 54 HB3 DCY 9 HB3 DCY 9 -5.039 7.240 0.697 55 H TS9 10 HN1 TS9 10 -5.961 3.156 0.509 56 HA TS9 10 HA TS9 10 -6.995 3.420 3.174 57 HG3 TS9 10 HG3 TS9 10 -5.411 1.169 0.847 58 HG21 TS9 10 HG21 TS9 10 -6.009 0.839 4.325 59 HG22 TS9 10 HG22 TS9 10 -7.105 -0.275 3.512 60 HG23 TS9 10 HG23 TS9 10 -7.717 1.243 4.167 61 HG1 TS9 10 HG1 TS9 10 -7.620 1.844 0.499 62 HD2 TS9 10 HD2 TS9 10 -9.561 2.440 1.493 63 HD11 TS9 10 HD11 TS9 10 -7.710 -0.683 1.110 64 HD12 TS9 10 HD12 TS9 10 -9.099 0.078 0.337 65 HD13 TS9 10 HD13 TS9 10 -9.106 -0.212 2.077 66 HB BB9 11 HB BB9 11 -2.619 3.952 5.884 67 H THR 12 H THR 12 -1.915 1.476 2.127 68 HA THR 12 HA THR 12 0.777 1.380 3.311 69 HB THR 12 HB THR 12 1.150 -0.619 1.803 70 HG21 THR 12 HG21 THR 12 0.909 -1.144 4.034 71 HG22 THR 12 HG22 THR 12 -0.374 -2.091 3.280 72 HG23 THR 12 HG23 THR 12 -0.760 -0.577 4.101 73 HB BB9 13 HB BB9 13 1.257 4.126 -1.390 74 HC BB9 13 HC BB9 13 3.513 2.839 -1.893 75 HB2 MH6 14 HB2 MH6 14 6.313 0.024 -0.564 76 HB3 MH6 14 HB3 MH6 14 7.052 1.277 -1.552 77 HB BB9 15 HB BB9 15 8.119 4.041 3.600 78 H DHA 16 H DHA 16 9.790 0.871 0.864 79 HB1 DHA 16 HB1 DHA 16 12.562 1.889 3.100 80 HB2 DHA 16 HB2 DHA 16 13.697 0.602 2.368 81 H DHA 17 HN DHA 17 13.852 -0.665 1.191 82 HB1 DHA 17 HB1 DHA 17 11.662 -2.517 -1.149 83 HB2 DHA 17 HB2 DHA 17 13.081 -3.596 -1.709 84 HN1 NH2 18 HT1 DHA 17 16.364 -3.704 -0.893 85 HN2 NH2 18 HT2 DHA 17 14.810 -3.960 -1.551 Start of MODEL 3 1 HC3 QUA 0 HC3 QUA 0 -0.561 -2.028 -2.477 2 HC8 QUA 0 HC8 QUA 0 -5.282 -2.287 0.801 3 H16 QUA 0 H16 QUA 0 -5.870 -0.464 -1.279 4 HC71 QUA 0 HC71 QUA 0 -7.362 -2.944 -0.578 5 H13 QUA 0 H13 QUA 0 -3.232 -2.584 -4.886 6 H15 QUA 0 H15 QUA 0 -0.498 -3.043 -4.728 7 HC5 QUA 0 HC5 QUA 0 -5.076 -2.992 -4.060 8 H141 QUA 0 H141 QUA 0 -2.264 -4.749 -5.382 9 H142 QUA 0 H142 QUA 0 -3.269 -4.859 -3.936 10 H143 QUA 0 H143 QUA 0 -1.512 -4.805 -3.787 11 HC6 QUA 0 HC6 QUA 0 -7.068 -3.548 -2.957 12 H ILE 1 H ILE 1 -5.057 -4.710 -0.477 13 HA ILE 1 HA ILE 1 -6.836 -3.849 1.458 14 HB ILE 1 HB ILE 1 -7.389 -6.124 2.358 15 HG12 ILE 1 HG12 ILE 1 -6.726 -7.018 -0.461 16 HG13 ILE 1 HG13 ILE 1 -5.744 -7.370 0.956 17 HG21 ILE 1 HG21 ILE 1 -9.009 -4.645 1.188 18 HG22 ILE 1 HG22 ILE 1 -9.385 -6.361 1.044 19 HG23 ILE 1 HG23 ILE 1 -8.648 -5.503 -0.309 20 HD11 ILE 1 HD11 ILE 1 -7.722 -8.554 1.921 21 HD12 ILE 1 HD12 ILE 1 -7.037 -9.295 0.475 22 HD13 ILE 1 HD13 ILE 1 -8.520 -8.348 0.361 23 H ALA 2 H ALA 2 -4.019 -5.258 0.274 24 HA ALA 2 HA ALA 2 -2.539 -4.739 2.629 25 HB1 ALA 2 HB1 ALA 2 -2.971 -7.657 2.026 26 HB2 ALA 2 HB2 ALA 2 -3.756 -6.777 3.337 27 HB3 ALA 2 HB3 ALA 2 -2.001 -6.974 3.331 28 H DHA 3 H DHA 3 -0.509 -4.436 2.091 29 HB1 DHA 3 HB1 DHA 3 0.098 -5.820 -1.298 30 HB2 DHA 3 HB2 DHA 3 1.727 -4.918 -1.422 31 H ALA 4 H ALA 4 2.928 -3.932 -0.560 32 HA ALA 4 HA ALA 4 3.099 -1.789 1.444 33 HB1 ALA 4 HB1 ALA 4 5.407 -3.540 0.600 34 HB2 ALA 4 HB2 ALA 4 4.561 -3.642 2.144 35 HB3 ALA 4 HB3 ALA 4 5.476 -2.191 1.733 36 H SER 5 H SER 5 3.204 0.117 0.446 37 HB2 SER 5 HB2 SER 5 5.352 -0.239 -2.643 38 HB3 SER 5 HB3 SER 5 5.205 1.490 -2.944 39 HB BB9 6 HB BB9 6 1.113 -1.210 -5.305 40 H THR 7 H THR 7 -0.518 1.851 -2.370 41 HA THR 7 HA THR 7 -2.828 1.831 -4.186 42 HB THR 7 HB THR 7 -3.377 0.273 -2.385 43 HG1 THR 7 HG1 THR 7 -5.341 1.083 -2.272 44 HG21 THR 7 HG21 THR 7 -1.853 1.323 -0.682 45 HG22 THR 7 HG22 THR 7 -3.456 0.897 -0.082 46 HG23 THR 7 HG23 THR 7 -3.074 2.577 -0.461 47 H DBU 8 H1 DBU 8 -4.412 3.571 -3.482 48 HB DBU 8 HB1 DBU 8 -3.670 7.557 -3.557 49 HG1 DBU 8 HG1 DBU 8 -2.156 7.178 -5.390 50 HG2 DBU 8 HG2 DBU 8 -2.897 5.596 -5.632 51 HG3 DBU 8 HG3 DBU 8 -1.539 5.773 -4.521 52 HA DCY 9 HA DCY 9 -7.311 5.544 -0.508 53 HB2 DCY 9 HB2 DCY 9 -6.835 7.675 0.265 54 HB3 DCY 9 HB3 DCY 9 -5.160 7.255 0.696 55 H TS9 10 HN1 TS9 10 -5.941 3.133 0.487 56 HA TS9 10 HA TS9 10 -7.018 3.423 3.143 57 HG3 TS9 10 HG3 TS9 10 -5.167 1.358 1.090 58 HG21 TS9 10 HG21 TS9 10 -7.728 1.287 4.182 59 HG22 TS9 10 HG22 TS9 10 -6.040 0.790 4.284 60 HG23 TS9 10 HG23 TS9 10 -7.221 -0.258 3.505 61 HG1 TS9 10 HG1 TS9 10 -7.687 1.840 0.485 62 HD2 TS9 10 HD2 TS9 10 -9.769 2.059 1.834 63 HD11 TS9 10 HD11 TS9 10 -9.276 0.131 0.408 64 HD12 TS9 10 HD12 TS9 10 -9.133 -0.207 2.133 65 HD13 TS9 10 HD13 TS9 10 -7.832 -0.664 1.036 66 HB BB9 11 HB BB9 11 -2.657 3.871 5.882 67 H THR 12 H THR 12 -1.930 1.454 2.086 68 HA THR 12 HA THR 12 0.753 1.349 3.290 69 HB THR 12 HB THR 12 1.134 -0.639 1.755 70 HG21 THR 12 HG21 THR 12 0.929 -1.171 3.988 71 HG22 THR 12 HG22 THR 12 -0.360 -2.124 3.250 72 HG23 THR 12 HG23 THR 12 -0.743 -0.615 4.081 73 HB BB9 13 HB BB9 13 1.274 4.131 -1.383 74 HC BB9 13 HC BB9 13 3.529 2.846 -1.882 75 HB2 MH6 14 HB2 MH6 14 6.367 0.068 -0.585 76 HB3 MH6 14 HB3 MH6 14 7.065 1.349 -1.565 77 HB BB9 15 HB BB9 15 8.101 4.012 3.655 78 H DHA 16 H DHA 16 9.844 1.028 0.766 79 HB1 DHA 16 HB1 DHA 16 12.408 1.534 3.386 80 HB2 DHA 16 HB2 DHA 16 13.640 0.480 2.461 81 H DHA 17 HN DHA 17 13.923 -0.471 1.039 82 HB1 DHA 17 HB1 DHA 17 12.136 -1.345 -2.085 83 HB2 DHA 17 HB2 DHA 17 13.587 -2.348 -2.697 84 HN1 NH2 18 HT1 DHA 17 16.625 -3.054 -1.390 85 HN2 NH2 18 HT2 DHA 17 15.227 -2.925 -2.360 Start of MODEL 4 1 HC3 QUA 0 HC3 QUA 0 -0.512 -2.019 -2.452 2 HC8 QUA 0 HC8 QUA 0 -5.253 -2.361 0.786 3 H16 QUA 0 H16 QUA 0 -5.737 -0.450 -1.217 4 HC71 QUA 0 HC71 QUA 0 -7.329 -2.985 -0.627 5 H13 QUA 0 H13 QUA 0 -3.153 -2.581 -4.888 6 H15 QUA 0 H15 QUA 0 -0.473 -3.088 -4.882 7 HC5 QUA 0 HC5 QUA 0 -5.001 -3.025 -4.078 8 H141 QUA 0 H141 QUA 0 -1.540 -4.818 -3.671 9 H142 QUA 0 H142 QUA 0 -2.034 -4.739 -5.361 10 H143 QUA 0 H143 QUA 0 -3.253 -4.856 -4.092 11 HC6 QUA 0 HC6 QUA 0 -7.000 -3.594 -3.002 12 H ILE 1 H ILE 1 -5.040 -4.771 -0.507 13 HA ILE 1 HA ILE 1 -6.802 -3.892 1.425 14 HB ILE 1 HB ILE 1 -7.390 -6.206 2.283 15 HG12 ILE 1 HG12 ILE 1 -6.911 -6.947 -0.615 16 HG13 ILE 1 HG13 ILE 1 -5.879 -7.432 0.726 17 HG21 ILE 1 HG21 ILE 1 -8.754 -5.366 -0.269 18 HG22 ILE 1 HG22 ILE 1 -8.992 -4.584 1.292 19 HG23 ILE 1 HG23 ILE 1 -9.459 -6.270 1.071 20 HD11 ILE 1 HD11 ILE 1 -7.844 -8.601 1.714 21 HD12 ILE 1 HD12 ILE 1 -7.293 -9.259 0.174 22 HD13 ILE 1 HD13 ILE 1 -8.732 -8.241 0.232 23 H ALA 2 H ALA 2 -4.009 -5.271 0.235 24 HA ALA 2 HA ALA 2 -2.548 -4.897 2.625 25 HB1 ALA 2 HB1 ALA 2 -3.802 -6.963 3.206 26 HB2 ALA 2 HB2 ALA 2 -2.048 -7.156 3.239 27 HB3 ALA 2 HB3 ALA 2 -2.980 -7.781 1.878 28 H DHA 3 H DHA 3 -0.574 -4.458 2.042 29 HB1 DHA 3 HB1 DHA 3 0.115 -5.872 -1.317 30 HB2 DHA 3 HB2 DHA 3 1.735 -4.952 -1.419 31 H ALA 4 H ALA 4 2.901 -3.942 -0.557 32 HA ALA 4 HA ALA 4 3.046 -1.806 1.455 33 HB1 ALA 4 HB1 ALA 4 5.414 -2.211 1.788 34 HB2 ALA 4 HB2 ALA 4 5.370 -3.554 0.646 35 HB3 ALA 4 HB3 ALA 4 4.492 -3.665 2.173 36 H SER 5 H SER 5 3.160 0.098 0.460 37 HB2 SER 5 HB2 SER 5 5.318 -0.257 -2.628 38 HB3 SER 5 HB3 SER 5 5.163 1.467 -2.942 39 HB BB9 6 HB BB9 6 1.073 -1.223 -5.286 40 H THR 7 H THR 7 -0.538 1.880 -2.383 41 HA THR 7 HA THR 7 -2.851 1.844 -4.192 42 HB THR 7 HB THR 7 -3.420 0.301 -2.396 43 HG1 THR 7 HG1 THR 7 -5.020 1.831 -3.218 44 HG21 THR 7 HG21 THR 7 -1.866 1.300 -0.696 45 HG22 THR 7 HG22 THR 7 -3.475 0.924 -0.085 46 HG23 THR 7 HG23 THR 7 -3.047 2.591 -0.464 47 H DBU 8 H1 DBU 8 -4.436 3.589 -3.501 48 HB DBU 8 HB1 DBU 8 -3.715 7.568 -3.662 49 HG1 DBU 8 HG1 DBU 8 -1.625 5.761 -4.672 50 HG2 DBU 8 HG2 DBU 8 -2.277 7.146 -5.547 51 HG3 DBU 8 HG3 DBU 8 -3.029 5.560 -5.723 52 HA DCY 9 HA DCY 9 -7.249 5.696 -0.461 53 HB2 DCY 9 HB2 DCY 9 -6.648 7.790 0.333 54 HB3 DCY 9 HB3 DCY 9 -4.977 7.286 0.686 55 H TS9 10 HN1 TS9 10 -5.909 3.221 0.477 56 HA TS9 10 HA TS9 10 -7.001 3.491 3.124 57 HG3 TS9 10 HG3 TS9 10 -5.518 1.241 0.745 58 HG21 TS9 10 HG21 TS9 10 -7.236 -0.203 3.419 59 HG22 TS9 10 HG22 TS9 10 -7.697 1.335 4.152 60 HG23 TS9 10 HG23 TS9 10 -6.019 0.797 4.207 61 HG1 TS9 10 HG1 TS9 10 -7.721 2.008 0.480 62 HD2 TS9 10 HD2 TS9 10 -9.745 1.930 2.156 63 HD11 TS9 10 HD11 TS9 10 -7.825 -0.529 0.915 64 HD12 TS9 10 HD12 TS9 10 -9.269 0.280 0.311 65 HD13 TS9 10 HD13 TS9 10 -9.139 -0.134 2.020 66 HB BB9 11 HB BB9 11 -2.664 3.853 5.917 67 H THR 12 H THR 12 -1.939 1.428 2.127 68 HA THR 12 HA THR 12 0.749 1.328 3.327 69 HB THR 12 HB THR 12 1.133 -0.662 1.804 70 HG21 THR 12 HG21 THR 12 0.903 -1.204 4.031 71 HG22 THR 12 HG22 THR 12 -0.384 -2.148 3.279 72 HG23 THR 12 HG23 THR 12 -0.767 -0.640 4.112 73 HB BB9 13 HB BB9 13 1.231 4.106 -1.351 74 HC BB9 13 HC BB9 13 3.483 2.827 -1.870 75 HB2 MH6 14 HB2 MH6 14 6.347 0.068 -0.582 76 HB3 MH6 14 HB3 MH6 14 7.029 1.350 -1.574 77 HB BB9 15 HB BB9 15 8.081 4.024 3.639 78 H DHA 16 H DHA 16 9.837 1.110 0.689 79 HB1 DHA 16 HB1 DHA 16 12.529 1.836 3.129 80 HB2 DHA 16 HB2 DHA 16 13.735 0.758 2.196 81 H DHA 17 HN DHA 17 13.965 -0.262 0.811 82 HB1 DHA 17 HB1 DHA 17 11.969 -1.512 -2.047 83 HB2 DHA 17 HB2 DHA 17 13.418 -2.496 -2.696 84 HN1 NH2 18 HT1 DHA 17 16.594 -2.919 -1.616 85 HN2 NH2 18 HT2 DHA 17 15.110 -2.956 -2.459 Start of MODEL 5 1 HC3 QUA 0 HC3 QUA 0 -0.528 -2.032 -2.469 2 HC8 QUA 0 HC8 QUA 0 -5.275 -2.253 0.773 3 H16 QUA 0 H16 QUA 0 -5.371 -0.157 -0.820 4 HC71 QUA 0 HC71 QUA 0 -7.352 -2.892 -0.624 5 H13 QUA 0 H13 QUA 0 -3.183 -2.582 -4.898 6 H15 QUA 0 H15 QUA 0 -1.237 -2.237 -5.733 7 HC5 QUA 0 HC5 QUA 0 -5.034 -2.987 -4.083 8 H141 QUA 0 H141 QUA 0 -2.243 -4.758 -5.380 9 H142 QUA 0 H142 QUA 0 -3.245 -4.855 -3.933 10 H143 QUA 0 H143 QUA 0 -1.487 -4.816 -3.788 11 HC6 QUA 0 HC6 QUA 0 -7.039 -3.524 -2.994 12 H ILE 1 H ILE 1 -5.075 -4.691 -0.483 13 HA ILE 1 HA ILE 1 -6.850 -3.777 1.430 14 HB ILE 1 HB ILE 1 -7.393 -6.075 2.350 15 HG12 ILE 1 HG12 ILE 1 -6.998 -6.940 -0.521 16 HG13 ILE 1 HG13 ILE 1 -5.818 -7.250 0.746 17 HG21 ILE 1 HG21 ILE 1 -9.070 -4.578 1.381 18 HG22 ILE 1 HG22 ILE 1 -9.439 -6.267 1.040 19 HG23 ILE 1 HG23 ILE 1 -8.742 -5.247 -0.217 20 HD11 ILE 1 HD11 ILE 1 -8.648 -8.267 0.655 21 HD12 ILE 1 HD12 ILE 1 -7.512 -8.535 1.977 22 HD13 ILE 1 HD13 ILE 1 -7.178 -9.201 0.378 23 H ALA 2 H ALA 2 -4.040 -5.164 0.273 24 HA ALA 2 HA ALA 2 -2.573 -4.758 2.652 25 HB1 ALA 2 HB1 ALA 2 -3.114 -7.642 1.968 26 HB2 ALA 2 HB2 ALA 2 -3.822 -6.769 3.327 27 HB3 ALA 2 HB3 ALA 2 -2.079 -7.045 3.267 28 H DHA 3 H DHA 3 -0.553 -4.446 2.103 29 HB1 DHA 3 HB1 DHA 3 0.066 -5.841 -1.278 30 HB2 DHA 3 HB2 DHA 3 1.695 -4.939 -1.398 31 H ALA 4 H ALA 4 2.886 -3.939 -0.540 32 HA ALA 4 HA ALA 4 3.052 -1.794 1.462 33 HB1 ALA 4 HB1 ALA 4 5.367 -3.547 0.636 34 HB2 ALA 4 HB2 ALA 4 4.503 -3.658 2.170 35 HB3 ALA 4 HB3 ALA 4 5.421 -2.204 1.778 36 H SER 5 H SER 5 3.206 0.119 0.466 37 HB2 SER 5 HB2 SER 5 5.339 -0.275 -2.623 38 HB3 SER 5 HB3 SER 5 5.208 1.453 -2.933 39 HB BB9 6 HB BB9 6 1.096 -1.227 -5.280 40 H THR 7 H THR 7 -0.501 1.882 -2.375 41 HA THR 7 HA THR 7 -2.813 1.859 -4.182 42 HB THR 7 HB THR 7 -3.358 0.285 -2.391 43 HG1 THR 7 HG1 THR 7 -4.781 2.720 -2.000 44 HG21 THR 7 HG21 THR 7 -3.083 2.591 -0.462 45 HG22 THR 7 HG22 THR 7 -1.861 1.336 -0.668 46 HG23 THR 7 HG23 THR 7 -3.471 0.912 -0.085 47 H DBU 8 H1 DBU 8 -4.391 3.592 -3.502 48 HB DBU 8 HB1 DBU 8 -3.676 7.580 -3.494 49 HG1 DBU 8 HG1 DBU 8 -2.141 7.241 -5.319 50 HG2 DBU 8 HG2 DBU 8 -2.872 5.660 -5.596 51 HG3 DBU 8 HG3 DBU 8 -1.526 5.824 -4.468 52 HA DCY 9 HA DCY 9 -7.323 5.472 -0.501 53 HB2 DCY 9 HB2 DCY 9 -6.892 7.603 0.287 54 HB3 DCY 9 HB3 DCY 9 -5.214 7.212 0.730 55 H TS9 10 HN1 TS9 10 -5.996 3.066 0.471 56 HA TS9 10 HA TS9 10 -7.035 3.328 3.135 57 HG3 TS9 10 HG3 TS9 10 -5.091 1.338 1.123 58 HG21 TS9 10 HG21 TS9 10 -5.977 0.729 4.274 59 HG22 TS9 10 HG22 TS9 10 -7.119 -0.361 3.494 60 HG23 TS9 10 HG23 TS9 10 -7.681 1.166 4.172 61 HG1 TS9 10 HG1 TS9 10 -7.672 1.735 0.483 62 HD2 TS9 10 HD2 TS9 10 -9.389 1.624 2.709 63 HD11 TS9 10 HD11 TS9 10 -9.168 -0.037 0.375 64 HD12 TS9 10 HD12 TS9 10 -9.077 -0.350 2.108 65 HD13 TS9 10 HD13 TS9 10 -7.727 -0.786 1.062 66 HB BB9 11 HB BB9 11 -2.669 3.907 5.850 67 H THR 12 H THR 12 -1.925 1.445 2.089 68 HA THR 12 HA THR 12 0.754 1.353 3.301 69 HB THR 12 HB THR 12 1.139 -0.636 1.768 70 HG21 THR 12 HG21 THR 12 -0.738 -0.598 4.092 71 HG22 THR 12 HG22 THR 12 0.922 -1.190 3.990 72 HG23 THR 12 HG23 THR 12 -0.390 -2.110 3.255 73 HB BB9 13 HB BB9 13 1.297 4.150 -1.358 74 HC BB9 13 HC BB9 13 3.521 2.827 -1.894 75 HB2 MH6 14 HB2 MH6 14 6.334 0.039 -0.549 76 HB3 MH6 14 HB3 MH6 14 7.069 1.283 -1.549 77 HB BB9 15 HB BB9 15 8.166 4.120 3.547 78 H DHA 16 H DHA 16 9.790 0.897 0.852 79 HB1 DHA 16 HB1 DHA 16 12.589 1.872 3.073 80 HB2 DHA 16 HB2 DHA 16 13.684 0.536 2.365 81 H DHA 17 HN DHA 17 13.785 -0.788 1.246 82 HB1 DHA 17 HB1 DHA 17 11.653 -2.372 -1.335 83 HB2 DHA 17 HB2 DHA 17 12.979 -3.621 -1.738 84 HN1 NH2 18 HT1 DHA 17 16.079 -4.182 -0.509 85 HN2 NH2 18 HT2 DHA 17 14.607 -4.216 -1.371 Start of MODEL 6 1 HC3 QUA 0 HC3 QUA 0 -0.526 -1.994 -2.455 2 HC8 QUA 0 HC8 QUA 0 -5.245 -2.348 0.818 3 H16 QUA 0 H16 QUA 0 -6.339 -0.715 -1.225 4 HC71 QUA 0 HC71 QUA 0 -7.336 -2.946 -0.587 5 H13 QUA 0 H13 QUA 0 -3.185 -2.523 -4.876 6 H15 QUA 0 H15 QUA 0 -0.419 -2.919 -4.537 7 HC5 QUA 0 HC5 QUA 0 -5.029 -2.986 -4.052 8 H141 QUA 0 H141 QUA 0 -3.268 -4.811 -4.032 9 H142 QUA 0 H142 QUA 0 -1.527 -4.780 -3.757 10 H143 QUA 0 H143 QUA 0 -2.163 -4.684 -5.399 11 HC6 QUA 0 HC6 QUA 0 -7.023 -3.554 -2.965 12 H ILE 1 H ILE 1 -5.058 -4.745 -0.467 13 HA ILE 1 HA ILE 1 -6.825 -3.865 1.453 14 HB ILE 1 HB ILE 1 -7.446 -6.183 2.290 15 HG12 ILE 1 HG12 ILE 1 -6.982 -6.892 -0.618 16 HG13 ILE 1 HG13 ILE 1 -5.953 -7.409 0.713 17 HG21 ILE 1 HG21 ILE 1 -9.033 -4.535 1.339 18 HG22 ILE 1 HG22 ILE 1 -9.514 -6.207 1.057 19 HG23 ILE 1 HG23 ILE 1 -8.790 -5.265 -0.247 20 HD11 ILE 1 HD11 ILE 1 -7.408 -9.203 0.115 21 HD12 ILE 1 HD12 ILE 1 -8.826 -8.163 0.241 22 HD13 ILE 1 HD13 ILE 1 -7.909 -8.582 1.688 23 H ALA 2 H ALA 2 -4.039 -5.231 0.274 24 HA ALA 2 HA ALA 2 -2.587 -4.920 2.672 25 HB1 ALA 2 HB1 ALA 2 -3.829 -6.952 3.278 26 HB2 ALA 2 HB2 ALA 2 -2.087 -7.230 3.199 27 HB3 ALA 2 HB3 ALA 2 -3.130 -7.778 1.887 28 H DHA 3 H DHA 3 -0.619 -4.468 2.069 29 HB1 DHA 3 HB1 DHA 3 -0.022 -5.785 -1.344 30 HB2 DHA 3 HB2 DHA 3 1.602 -4.874 -1.462 31 H ALA 4 H ALA 4 2.801 -3.903 -0.602 32 HA ALA 4 HA ALA 4 3.012 -1.810 1.445 33 HB1 ALA 4 HB1 ALA 4 5.286 -3.613 0.615 34 HB2 ALA 4 HB2 ALA 4 4.431 -3.682 2.156 35 HB3 ALA 4 HB3 ALA 4 5.386 -2.258 1.741 36 H SER 5 H SER 5 3.189 0.109 0.468 37 HB2 SER 5 HB2 SER 5 5.342 -0.266 -2.603 38 HB3 SER 5 HB3 SER 5 5.202 1.459 -2.922 39 HB BB9 6 HB BB9 6 1.136 -1.191 -5.326 40 H THR 7 H THR 7 -0.522 1.833 -2.372 41 HA THR 7 HA THR 7 -2.808 1.845 -4.218 42 HB THR 7 HB THR 7 -3.384 0.272 -2.437 43 HG1 THR 7 HG1 THR 7 -4.776 2.726 -2.057 44 HG21 THR 7 HG21 THR 7 -3.119 2.558 -0.487 45 HG22 THR 7 HG22 THR 7 -1.881 1.320 -0.704 46 HG23 THR 7 HG23 THR 7 -3.487 0.870 -0.132 47 H DBU 8 H1 DBU 8 -4.388 3.588 -3.528 48 HB DBU 8 HB1 DBU 8 -3.635 7.564 -3.583 49 HG1 DBU 8 HG1 DBU 8 -2.125 7.177 -5.419 50 HG2 DBU 8 HG2 DBU 8 -2.913 5.622 -5.683 51 HG3 DBU 8 HG3 DBU 8 -1.542 5.739 -4.579 52 HA DCY 9 HA DCY 9 -7.245 5.585 -0.485 53 HB2 DCY 9 HB2 DCY 9 -6.727 7.702 0.297 54 HB3 DCY 9 HB3 DCY 9 -5.051 7.254 0.698 55 H TS9 10 HN1 TS9 10 -5.971 3.138 0.465 56 HA TS9 10 HA TS9 10 -7.021 3.414 3.119 57 HG3 TS9 10 HG3 TS9 10 -5.452 1.023 0.830 58 HG21 TS9 10 HG21 TS9 10 -7.906 1.268 4.021 59 HG22 TS9 10 HG22 TS9 10 -6.215 0.871 4.321 60 HG23 TS9 10 HG23 TS9 10 -7.244 -0.262 3.449 61 HG1 TS9 10 HG1 TS9 10 -7.521 1.781 0.357 62 HD2 TS9 10 HD2 TS9 10 -9.045 3.003 1.156 63 HD11 TS9 10 HD11 TS9 10 -9.213 -0.098 1.954 64 HD12 TS9 10 HD12 TS9 10 -7.809 -0.692 1.072 65 HD13 TS9 10 HD13 TS9 10 -9.120 0.109 0.206 66 HB BB9 11 HB BB9 11 -2.684 3.847 5.900 67 H THR 12 H THR 12 -1.928 1.424 2.114 68 HA THR 12 HA THR 12 0.753 1.338 3.329 69 HB THR 12 HB THR 12 1.149 -0.652 1.800 70 HG21 THR 12 HG21 THR 12 0.945 -1.205 4.022 71 HG22 THR 12 HG22 THR 12 -0.365 -2.136 3.294 72 HG23 THR 12 HG23 THR 12 -0.716 -0.622 4.131 73 HB BB9 13 HB BB9 13 1.257 4.119 -1.345 74 HC BB9 13 HC BB9 13 3.495 2.827 -1.874 75 HB2 MH6 14 HB2 MH6 14 6.335 0.060 -0.535 76 HB3 MH6 14 HB3 MH6 14 7.058 1.314 -1.534 77 HB BB9 15 HB BB9 15 8.121 4.115 3.588 78 H DHA 16 H DHA 16 9.833 1.077 0.739 79 HB1 DHA 16 HB1 DHA 16 12.583 1.966 3.057 80 HB2 DHA 16 HB2 DHA 16 13.757 0.802 2.191 81 H DHA 17 HN DHA 17 13.940 -0.353 0.901 82 HB1 DHA 17 HB1 DHA 17 11.881 -1.750 -1.844 83 HB2 DHA 17 HB2 DHA 17 13.297 -2.817 -2.433 84 HN1 NH2 18 HT1 DHA 17 16.470 -3.255 -1.343 85 HN2 NH2 18 HT2 DHA 17 14.981 -3.307 -2.176 Start of MODEL 7 1 HC3 QUA 0 HC3 QUA 0 -0.468 -2.040 -2.409 2 HC8 QUA 0 HC8 QUA 0 -5.254 -2.227 0.778 3 H16 QUA 0 H16 QUA 0 -5.309 -0.067 -0.310 4 HC71 QUA 0 HC71 QUA 0 -7.315 -2.872 -0.641 5 H13 QUA 0 H13 QUA 0 -3.102 -2.656 -4.855 6 H15 QUA 0 H15 QUA 0 -0.521 -3.115 -5.094 7 HC5 QUA 0 HC5 QUA 0 -4.951 -3.030 -4.063 8 H141 QUA 0 H141 QUA 0 -3.136 -4.909 -3.935 9 H142 QUA 0 H142 QUA 0 -1.403 -4.818 -3.613 10 H143 QUA 0 H143 QUA 0 -1.994 -4.806 -5.274 11 HC6 QUA 0 HC6 QUA 0 -6.969 -3.547 -2.995 12 H ILE 1 H ILE 1 -5.052 -4.684 -0.452 13 HA ILE 1 HA ILE 1 -6.811 -3.715 1.444 14 HB ILE 1 HB ILE 1 -7.396 -6.002 2.390 15 HG12 ILE 1 HG12 ILE 1 -7.032 -6.856 -0.490 16 HG13 ILE 1 HG13 ILE 1 -5.883 -7.232 0.789 17 HG21 ILE 1 HG21 ILE 1 -9.471 -6.113 1.152 18 HG22 ILE 1 HG22 ILE 1 -8.767 -5.176 -0.166 19 HG23 ILE 1 HG23 ILE 1 -9.022 -4.428 1.411 20 HD11 ILE 1 HD11 ILE 1 -7.655 -8.454 1.981 21 HD12 ILE 1 HD12 ILE 1 -7.313 -9.121 0.384 22 HD13 ILE 1 HD13 ILE 1 -8.750 -8.130 0.637 23 H ALA 2 H ALA 2 -4.026 -5.149 0.310 24 HA ALA 2 HA ALA 2 -2.560 -4.735 2.686 25 HB1 ALA 2 HB1 ALA 2 -3.842 -6.738 3.362 26 HB2 ALA 2 HB2 ALA 2 -2.096 -7.003 3.348 27 HB3 ALA 2 HB3 ALA 2 -3.095 -7.626 2.033 28 H DHA 3 H DHA 3 -0.582 -4.342 2.069 29 HB1 DHA 3 HB1 DHA 3 -0.024 -5.765 -1.311 30 HB2 DHA 3 HB2 DHA 3 1.616 -4.886 -1.457 31 H ALA 4 H ALA 4 2.828 -3.895 -0.626 32 HA ALA 4 HA ALA 4 3.099 -1.812 1.426 33 HB1 ALA 4 HB1 ALA 4 5.352 -3.595 0.507 34 HB2 ALA 4 HB2 ALA 4 4.511 -3.735 2.052 35 HB3 ALA 4 HB3 ALA 4 5.458 -2.289 1.689 36 H SER 5 H SER 5 3.180 0.099 0.437 37 HB2 SER 5 HB2 SER 5 5.326 -0.227 -2.660 38 HB3 SER 5 HB3 SER 5 5.175 1.502 -2.950 39 HB BB9 6 HB BB9 6 1.101 -1.189 -5.322 40 H THR 7 H THR 7 -0.551 1.878 -2.404 41 HA THR 7 HA THR 7 -2.832 1.847 -4.252 42 HB THR 7 HB THR 7 -3.395 0.275 -2.463 43 HG1 THR 7 HG1 THR 7 -5.381 1.077 -2.286 44 HG21 THR 7 HG21 THR 7 -1.937 1.356 -0.720 45 HG22 THR 7 HG22 THR 7 -3.548 0.905 -0.165 46 HG23 THR 7 HG23 THR 7 -3.186 2.590 -0.537 47 H DBU 8 H1 DBU 8 -4.456 3.556 -3.517 48 HB DBU 8 HB1 DBU 8 -3.795 7.550 -3.617 49 HG1 DBU 8 HG1 DBU 8 -2.346 7.185 -5.504 50 HG2 DBU 8 HG2 DBU 8 -3.064 5.587 -5.708 51 HG3 DBU 8 HG3 DBU 8 -1.670 5.799 -4.648 52 HA DCY 9 HA DCY 9 -7.292 5.521 -0.438 53 HB2 DCY 9 HB2 DCY 9 -6.786 7.647 0.339 54 HB3 DCY 9 HB3 DCY 9 -5.094 7.223 0.695 55 H TS9 10 HN1 TS9 10 -6.040 3.088 0.489 56 HA TS9 10 HA TS9 10 -7.029 3.349 3.157 57 HG3 TS9 10 HG3 TS9 10 -5.460 -0.164 2.002 58 HG21 TS9 10 HG21 TS9 10 -5.974 0.731 4.276 59 HG22 TS9 10 HG22 TS9 10 -7.122 -0.346 3.487 60 HG23 TS9 10 HG23 TS9 10 -7.676 1.176 4.182 61 HG1 TS9 10 HG1 TS9 10 -7.671 1.783 0.499 62 HD2 TS9 10 HD2 TS9 10 -9.385 2.652 1.463 63 HD11 TS9 10 HD11 TS9 10 -9.215 0.029 0.407 64 HD12 TS9 10 HD12 TS9 10 -9.029 -0.344 2.120 65 HD13 TS9 10 HD13 TS9 10 -7.735 -0.732 0.990 66 HB BB9 11 HB BB9 11 -2.674 3.904 5.892 67 H THR 12 H THR 12 -1.923 1.434 2.137 68 HA THR 12 HA THR 12 0.768 1.377 3.331 69 HB THR 12 HB THR 12 1.163 -0.624 1.825 70 HG21 THR 12 HG21 THR 12 -0.300 -2.118 3.317 71 HG22 THR 12 HG22 THR 12 -0.754 -0.614 4.124 72 HG23 THR 12 HG23 THR 12 0.939 -1.117 4.072 73 HB BB9 13 HB BB9 13 1.228 4.095 -1.388 74 HC BB9 13 HC BB9 13 3.513 2.853 -1.859 75 HB2 MH6 14 HB2 MH6 14 6.367 0.068 -0.618 76 HB3 MH6 14 HB3 MH6 14 7.040 1.373 -1.585 77 HB BB9 15 HB BB9 15 8.082 3.889 3.716 78 H DHA 16 H DHA 16 9.844 1.063 0.683 79 HB1 DHA 16 HB1 DHA 16 12.531 1.712 3.149 80 HB2 DHA 16 HB2 DHA 16 13.750 0.698 2.164 81 H DHA 17 HN DHA 17 13.986 -0.278 0.746 82 HB1 DHA 17 HB1 DHA 17 12.053 -1.272 -2.253 83 HB2 DHA 17 HB2 DHA 17 13.509 -2.214 -2.945 84 HN1 NH2 18 HT1 DHA 17 16.653 -2.762 -1.818 85 HN2 NH2 18 HT2 DHA 17 15.193 -2.713 -2.703 Start of MODEL 8 1 HC3 QUA 0 HC3 QUA 0 -0.505 -2.031 -2.472 2 HC8 QUA 0 HC8 QUA 0 -5.240 -2.332 0.776 3 H16 QUA 0 H16 QUA 0 -6.128 -0.665 -1.355 4 HC71 QUA 0 HC71 QUA 0 -7.307 -3.013 -0.610 5 H13 QUA 0 H13 QUA 0 -3.162 -2.635 -4.896 6 H15 QUA 0 H15 QUA 0 -0.398 -2.992 -4.631 7 HC5 QUA 0 HC5 QUA 0 -5.002 -3.045 -4.080 8 H141 QUA 0 H141 QUA 0 -3.198 -4.901 -4.038 9 H142 QUA 0 H142 QUA 0 -1.472 -4.820 -3.683 10 H143 QUA 0 H143 QUA 0 -2.031 -4.779 -5.355 11 HC6 QUA 0 HC6 QUA 0 -6.995 -3.617 -2.988 12 H ILE 1 H ILE 1 -4.976 -4.744 -0.478 13 HA ILE 1 HA ILE 1 -6.835 -3.935 1.409 14 HB ILE 1 HB ILE 1 -7.314 -6.244 2.289 15 HG12 ILE 1 HG12 ILE 1 -6.630 -7.081 -0.541 16 HG13 ILE 1 HG13 ILE 1 -5.607 -7.392 0.856 17 HG21 ILE 1 HG21 ILE 1 -9.284 -6.535 0.933 18 HG22 ILE 1 HG22 ILE 1 -8.565 -5.600 -0.378 19 HG23 ILE 1 HG23 ILE 1 -8.979 -4.811 1.143 20 HD11 ILE 1 HD11 ILE 1 -7.480 -8.691 1.851 21 HD12 ILE 1 HD12 ILE 1 -6.830 -9.371 0.360 22 HD13 ILE 1 HD13 ILE 1 -8.356 -8.488 0.334 23 H ALA 2 H ALA 2 -3.966 -5.358 0.307 24 HA ALA 2 HA ALA 2 -2.531 -4.735 2.666 25 HB1 ALA 2 HB1 ALA 2 -2.933 -7.678 2.167 26 HB2 ALA 2 HB2 ALA 2 -3.754 -6.752 3.424 27 HB3 ALA 2 HB3 ALA 2 -1.997 -6.935 3.467 28 H DHA 3 H DHA 3 -0.516 -4.389 2.112 29 HB1 DHA 3 HB1 DHA 3 0.071 -5.806 -1.265 30 HB2 DHA 3 HB2 DHA 3 1.697 -4.902 -1.408 31 H ALA 4 H ALA 4 2.903 -3.905 -0.565 32 HA ALA 4 HA ALA 4 3.107 -1.779 1.451 33 HB1 ALA 4 HB1 ALA 4 5.392 -3.553 0.593 34 HB2 ALA 4 HB2 ALA 4 4.558 -3.635 2.144 35 HB3 ALA 4 HB3 ALA 4 5.487 -2.197 1.718 36 H SER 5 H SER 5 3.191 0.123 0.445 37 HB2 SER 5 HB2 SER 5 5.310 -0.231 -2.672 38 HB3 SER 5 HB3 SER 5 5.161 1.498 -2.965 39 HB BB9 6 HB BB9 6 1.053 -1.207 -5.287 40 H THR 7 H THR 7 -0.547 1.862 -2.346 41 HA THR 7 HA THR 7 -2.872 1.842 -4.142 42 HB THR 7 HB THR 7 -3.433 0.293 -2.351 43 HG1 THR 7 HG1 THR 7 -5.264 1.312 -2.813 44 HG21 THR 7 HG21 THR 7 -3.440 0.880 -0.039 45 HG22 THR 7 HG22 THR 7 -3.046 2.560 -0.400 46 HG23 THR 7 HG23 THR 7 -1.847 1.296 -0.670 47 H DBU 8 H1 DBU 8 -4.431 3.603 -3.477 48 HB DBU 8 HB1 DBU 8 -3.641 7.576 -3.583 49 HG1 DBU 8 HG1 DBU 8 -1.538 5.748 -4.525 50 HG2 DBU 8 HG2 DBU 8 -2.135 7.150 -5.413 51 HG3 DBU 8 HG3 DBU 8 -2.899 5.576 -5.633 52 HA DCY 9 HA DCY 9 -7.319 5.722 -0.540 53 HB2 DCY 9 HB2 DCY 9 -6.726 7.806 0.292 54 HB3 DCY 9 HB3 DCY 9 -5.073 7.283 0.696 55 H TS9 10 HN1 TS9 10 -5.809 3.270 0.467 56 HA TS9 10 HA TS9 10 -7.033 3.503 3.085 57 HG3 TS9 10 HG3 TS9 10 -5.653 1.047 0.669 58 HG21 TS9 10 HG21 TS9 10 -6.183 0.831 4.187 59 HG22 TS9 10 HG22 TS9 10 -7.343 -0.179 3.327 60 HG23 TS9 10 HG23 TS9 10 -7.856 1.359 4.018 61 HG1 TS9 10 HG1 TS9 10 -7.644 2.025 0.354 62 HD2 TS9 10 HD2 TS9 10 -8.855 3.326 1.507 63 HD11 TS9 10 HD11 TS9 10 -9.197 -0.047 1.867 64 HD12 TS9 10 HD12 TS9 10 -7.867 -0.492 0.802 65 HD13 TS9 10 HD13 TS9 10 -9.267 0.359 0.151 66 HB BB9 11 HB BB9 11 -2.728 3.770 5.939 67 H THR 12 H THR 12 -1.942 1.496 2.060 68 HA THR 12 HA THR 12 0.731 1.370 3.298 69 HB THR 12 HB THR 12 1.137 -0.615 1.767 70 HG21 THR 12 HG21 THR 12 0.918 -1.146 4.003 71 HG22 THR 12 HG22 THR 12 -0.341 -2.123 3.246 72 HG23 THR 12 HG23 THR 12 -0.765 -0.624 4.075 73 HB BB9 13 HB BB9 13 1.263 4.149 -1.373 74 HC BB9 13 HC BB9 13 3.506 2.850 -1.888 75 HB2 MH6 14 HB2 MH6 14 6.349 0.067 -0.624 76 HB3 MH6 14 HB3 MH6 14 7.035 1.353 -1.608 77 HB BB9 15 HB BB9 15 8.140 4.007 3.596 78 H DHA 16 H DHA 16 9.782 0.880 0.796 79 HB1 DHA 16 HB1 DHA 16 12.554 1.776 3.083 80 HB2 DHA 16 HB2 DHA 16 13.674 0.495 2.316 81 H DHA 17 HN DHA 17 13.820 -0.728 1.093 82 HB1 DHA 17 HB1 DHA 17 11.611 -2.477 -1.309 83 HB2 DHA 17 HB2 DHA 17 13.011 -3.569 -1.884 84 HN1 NH2 18 HT1 DHA 17 16.285 -3.765 -1.048 85 HN2 NH2 18 HT2 DHA 17 14.731 -3.973 -1.723 Start of MODEL 9 1 HC3 QUA 0 HC3 QUA 0 -0.471 -2.069 -2.458 2 HC8 QUA 0 HC8 QUA 0 -5.249 -2.282 0.742 3 H16 QUA 0 H16 QUA 0 -5.947 -0.569 -1.417 4 HC71 QUA 0 HC71 QUA 0 -7.313 -2.941 -0.673 5 H13 QUA 0 H13 QUA 0 -3.107 -2.719 -4.895 6 H15 QUA 0 H15 QUA 0 -0.550 -3.144 -5.190 7 HC5 QUA 0 HC5 QUA 0 -4.950 -3.103 -4.095 8 H141 QUA 0 H141 QUA 0 -3.094 -4.967 -3.909 9 H142 QUA 0 H142 QUA 0 -1.348 -4.853 -3.693 10 H143 QUA 0 H143 QUA 0 -2.036 -4.862 -5.316 11 HC6 QUA 0 HC6 QUA 0 -6.963 -3.630 -3.023 12 H ILE 1 H ILE 1 -5.036 -4.734 -0.456 13 HA ILE 1 HA ILE 1 -6.857 -3.794 1.400 14 HB ILE 1 HB ILE 1 -7.450 -6.054 2.344 15 HG12 ILE 1 HG12 ILE 1 -6.840 -6.997 -0.469 16 HG13 ILE 1 HG13 ILE 1 -5.812 -7.319 0.922 17 HG21 ILE 1 HG21 ILE 1 -9.043 -4.560 1.171 18 HG22 ILE 1 HG22 ILE 1 -9.442 -6.269 1.013 19 HG23 ILE 1 HG23 ILE 1 -8.685 -5.412 -0.330 20 HD11 ILE 1 HD11 ILE 1 -7.727 -8.499 1.977 21 HD12 ILE 1 HD12 ILE 1 -7.141 -9.247 0.492 22 HD13 ILE 1 HD13 ILE 1 -8.621 -8.290 0.471 23 H ALA 2 H ALA 2 -4.033 -5.261 0.335 24 HA ALA 2 HA ALA 2 -2.606 -4.726 2.718 25 HB1 ALA 2 HB1 ALA 2 -3.886 -6.740 3.413 26 HB2 ALA 2 HB2 ALA 2 -2.135 -6.944 3.489 27 HB3 ALA 2 HB3 ALA 2 -3.050 -7.650 2.156 28 H DHA 3 H DHA 3 -0.625 -4.314 2.105 29 HB1 DHA 3 HB1 DHA 3 -0.104 -5.719 -1.281 30 HB2 DHA 3 HB2 DHA 3 1.538 -4.846 -1.442 31 H ALA 4 H ALA 4 2.760 -3.863 -0.627 32 HA ALA 4 HA ALA 4 3.070 -1.795 1.430 33 HB1 ALA 4 HB1 ALA 4 5.286 -3.631 0.523 34 HB2 ALA 4 HB2 ALA 4 4.459 -3.717 2.079 35 HB3 ALA 4 HB3 ALA 4 5.434 -2.302 1.674 36 H SER 5 H SER 5 3.203 0.117 0.440 37 HB2 SER 5 HB2 SER 5 5.324 -0.249 -2.663 38 HB3 SER 5 HB3 SER 5 5.186 1.482 -2.959 39 HB BB9 6 HB BB9 6 1.065 -1.178 -5.312 40 H THR 7 H THR 7 -0.530 1.859 -2.337 41 HA THR 7 HA THR 7 -2.882 1.811 -4.098 42 HB THR 7 HB THR 7 -3.412 0.301 -2.270 43 HG1 THR 7 HG1 THR 7 -4.785 2.664 -1.587 44 HG21 THR 7 HG21 THR 7 -1.782 1.327 -0.645 45 HG22 THR 7 HG22 THR 7 -3.359 0.921 0.030 46 HG23 THR 7 HG23 THR 7 -2.975 2.596 -0.363 47 H DBU 8 H1 DBU 8 -4.435 3.577 -3.439 48 HB DBU 8 HB1 DBU 8 -3.680 7.557 -3.582 49 HG1 DBU 8 HG1 DBU 8 -2.230 7.133 -5.458 50 HG2 DBU 8 HG2 DBU 8 -2.932 5.523 -5.614 51 HG3 DBU 8 HG3 DBU 8 -1.555 5.784 -4.543 52 HA DCY 9 HA DCY 9 -7.315 5.701 -0.495 53 HB2 DCY 9 HB2 DCY 9 -6.695 7.766 0.355 54 HB3 DCY 9 HB3 DCY 9 -5.047 7.220 0.750 55 H TS9 10 HN1 TS9 10 -5.849 3.214 0.448 56 HA TS9 10 HA TS9 10 -7.021 3.395 3.083 57 HG3 TS9 10 HG3 TS9 10 -5.056 0.277 2.159 58 HG21 TS9 10 HG21 TS9 10 -7.129 -0.319 3.300 59 HG22 TS9 10 HG22 TS9 10 -7.750 1.171 4.010 60 HG23 TS9 10 HG23 TS9 10 -6.041 0.766 4.158 61 HG1 TS9 10 HG1 TS9 10 -7.648 1.899 0.365 62 HD2 TS9 10 HD2 TS9 10 -8.660 3.237 1.752 63 HD11 TS9 10 HD11 TS9 10 -9.201 0.182 0.202 64 HD12 TS9 10 HD12 TS9 10 -9.139 -0.172 1.928 65 HD13 TS9 10 HD13 TS9 10 -7.793 -0.629 0.887 66 HB BB9 11 HB BB9 11 -2.703 3.814 5.897 67 H THR 12 H THR 12 -1.921 1.442 2.082 68 HA THR 12 HA THR 12 0.755 1.349 3.305 69 HB THR 12 HB THR 12 1.157 -0.636 1.774 70 HG21 THR 12 HG21 THR 12 -0.730 -0.621 4.090 71 HG22 THR 12 HG22 THR 12 0.936 -1.198 3.993 72 HG23 THR 12 HG23 THR 12 -0.365 -2.128 3.248 73 HB BB9 13 HB BB9 13 1.270 4.144 -1.361 74 HC BB9 13 HC BB9 13 3.504 2.841 -1.897 75 HB2 MH6 14 HB2 MH6 14 6.336 0.051 -0.596 76 HB3 MH6 14 HB3 MH6 14 7.052 1.318 -1.585 77 HB BB9 15 HB BB9 15 8.119 4.104 3.555 78 H DHA 16 H DHA 16 9.795 0.900 0.866 79 HB1 DHA 16 HB1 DHA 16 12.554 1.928 3.113 80 HB2 DHA 16 HB2 DHA 16 13.690 0.630 2.402 81 H DHA 17 HN DHA 17 13.837 -0.667 1.272 82 HB1 DHA 17 HB1 DHA 17 11.754 -2.364 -1.278 83 HB2 DHA 17 HB2 DHA 17 13.153 -3.516 -1.726 84 HN1 NH2 18 HT1 DHA 17 16.323 -3.854 -0.589 85 HN2 NH2 18 HT2 DHA 17 14.833 -3.993 -1.409 Start of MODEL 10 1 HC3 QUA 0 HC3 QUA 0 -0.518 -1.977 -2.478 2 HC8 QUA 0 HC8 QUA 0 -5.221 -2.413 0.802 3 H16 QUA 0 H16 QUA 0 -6.752 -0.951 -0.911 4 HC71 QUA 0 HC71 QUA 0 -7.315 -3.003 -0.612 5 H13 QUA 0 H13 QUA 0 -3.176 -2.562 -4.891 6 H15 QUA 0 H15 QUA 0 -1.191 -2.288 -5.754 7 HC5 QUA 0 HC5 QUA 0 -5.000 -3.043 -4.067 8 H141 QUA 0 H141 QUA 0 -3.177 -4.851 -3.973 9 H142 QUA 0 H142 QUA 0 -1.423 -4.770 -3.815 10 H143 QUA 0 H143 QUA 0 -2.169 -4.706 -5.412 11 HC6 QUA 0 HC6 QUA 0 -6.989 -3.630 -2.984 12 H ILE 1 H ILE 1 -5.044 -4.811 -0.484 13 HA ILE 1 HA ILE 1 -6.796 -3.904 1.436 14 HB ILE 1 HB ILE 1 -7.490 -6.155 2.304 15 HG12 ILE 1 HG12 ILE 1 -6.916 -7.054 -0.531 16 HG13 ILE 1 HG13 ILE 1 -5.912 -7.459 0.856 17 HG21 ILE 1 HG21 ILE 1 -9.035 -4.583 1.195 18 HG22 ILE 1 HG22 ILE 1 -9.485 -6.269 0.942 19 HG23 ILE 1 HG23 ILE 1 -8.691 -5.366 -0.348 20 HD11 ILE 1 HD11 ILE 1 -7.885 -8.574 1.873 21 HD12 ILE 1 HD12 ILE 1 -7.327 -9.312 0.372 22 HD13 ILE 1 HD13 ILE 1 -8.760 -8.286 0.369 23 H ALA 2 H ALA 2 -4.011 -5.255 0.262 24 HA ALA 2 HA ALA 2 -2.569 -5.011 2.676 25 HB1 ALA 2 HB1 ALA 2 -3.860 -7.064 3.183 26 HB2 ALA 2 HB2 ALA 2 -2.113 -7.314 3.189 27 HB3 ALA 2 HB3 ALA 2 -3.079 -7.851 1.814 28 H DHA 3 H DHA 3 -0.642 -4.462 2.032 29 HB1 DHA 3 HB1 DHA 3 0.013 -5.826 -1.352 30 HB2 DHA 3 HB2 DHA 3 1.626 -4.895 -1.466 31 H ALA 4 H ALA 4 2.802 -3.894 -0.606 32 HA ALA 4 HA ALA 4 2.981 -1.791 1.434 33 HB1 ALA 4 HB1 ALA 4 5.271 -3.591 0.641 34 HB2 ALA 4 HB2 ALA 4 4.399 -3.652 2.173 35 HB3 ALA 4 HB3 ALA 4 5.354 -2.228 1.758 36 H SER 5 H SER 5 3.206 0.131 0.468 37 HB2 SER 5 HB2 SER 5 5.336 -0.273 -2.619 38 HB3 SER 5 HB3 SER 5 5.217 1.456 -2.929 39 HB BB9 6 HB BB9 6 1.094 -1.176 -5.298 40 H THR 7 H THR 7 -0.518 1.855 -2.322 41 HA THR 7 HA THR 7 -2.842 1.834 -4.119 42 HB THR 7 HB THR 7 -3.372 0.285 -2.309 43 HG1 THR 7 HG1 THR 7 -5.262 1.453 -1.531 44 HG21 THR 7 HG21 THR 7 -3.056 2.591 -0.389 45 HG22 THR 7 HG22 THR 7 -1.822 1.354 -0.631 46 HG23 THR 7 HG23 THR 7 -3.409 0.907 -0.008 47 H DBU 8 H1 DBU 8 -4.392 3.584 -3.513 48 HB DBU 8 HB1 DBU 8 -3.672 7.568 -3.575 49 HG1 DBU 8 HG1 DBU 8 -2.114 7.186 -5.370 50 HG2 DBU 8 HG2 DBU 8 -2.886 5.626 -5.650 51 HG3 DBU 8 HG3 DBU 8 -1.542 5.752 -4.514 52 HA DCY 9 HA DCY 9 -7.330 5.554 -0.539 53 HB2 DCY 9 HB2 DCY 9 -6.874 7.694 0.218 54 HB3 DCY 9 HB3 DCY 9 -5.200 7.288 0.668 55 H TS9 10 HN1 TS9 10 -5.929 3.162 0.472 56 HA TS9 10 HA TS9 10 -7.017 3.452 3.124 57 HG3 TS9 10 HG3 TS9 10 -5.400 -0.018 2.093 58 HG21 TS9 10 HG21 TS9 10 -7.702 1.278 4.171 59 HG22 TS9 10 HG22 TS9 10 -6.001 0.821 4.252 60 HG23 TS9 10 HG23 TS9 10 -7.165 -0.249 3.476 61 HG1 TS9 10 HG1 TS9 10 -7.737 1.900 0.498 62 HD2 TS9 10 HD2 TS9 10 -9.702 2.380 1.633 63 HD11 TS9 10 HD11 TS9 10 -9.091 -0.212 2.149 64 HD12 TS9 10 HD12 TS9 10 -7.851 -0.608 0.961 65 HD13 TS9 10 HD13 TS9 10 -9.338 0.187 0.449 66 HB BB9 11 HB BB9 11 -2.654 3.912 5.861 67 H THR 12 H THR 12 -1.922 1.466 2.085 68 HA THR 12 HA THR 12 0.755 1.369 3.306 69 HB THR 12 HB THR 12 1.146 -0.623 1.777 70 HG21 THR 12 HG21 THR 12 -0.733 -0.584 4.098 71 HG22 THR 12 HG22 THR 12 0.926 -1.183 3.995 72 HG23 THR 12 HG23 THR 12 -0.389 -2.098 3.258 73 HB BB9 13 HB BB9 13 1.302 4.156 -1.358 74 HC BB9 13 HC BB9 13 3.531 2.838 -1.884 75 HB2 MH6 14 HB2 MH6 14 6.332 0.032 -0.547 76 HB3 MH6 14 HB3 MH6 14 7.073 1.277 -1.544 77 HB BB9 15 HB BB9 15 8.165 4.087 3.569 78 H DHA 16 H DHA 16 9.814 0.892 0.853 79 HB1 DHA 16 HB1 DHA 16 12.657 2.068 2.911 80 HB2 DHA 16 HB2 DHA 16 13.786 0.764 2.198 81 H DHA 17 HN DHA 17 13.917 -0.558 1.084 82 HB1 DHA 17 HB1 DHA 17 11.664 -2.594 -1.032 83 HB2 DHA 17 HB2 DHA 17 13.078 -3.680 -1.586 84 HN1 NH2 18 HT1 DHA 17 16.392 -3.684 -0.908 85 HN2 NH2 18 HT2 DHA 17 14.816 -4.006 -1.480 Start of MODEL 11 1 HC3 QUA 0 HC3 QUA 0 -0.485 -2.098 -2.440 2 HC8 QUA 0 HC8 QUA 0 -5.282 -2.260 0.733 3 H16 QUA 0 H16 QUA 0 -5.325 -0.128 -0.523 4 HC71 QUA 0 HC71 QUA 0 -7.332 -2.952 -0.676 5 H13 QUA 0 H13 QUA 0 -3.115 -2.741 -4.888 6 H15 QUA 0 H15 QUA 0 -0.471 -3.189 -4.985 7 HC5 QUA 0 HC5 QUA 0 -4.964 -3.102 -4.100 8 H141 QUA 0 H141 QUA 0 -1.412 -4.882 -3.616 9 H142 QUA 0 H142 QUA 0 -1.984 -4.888 -5.285 10 H143 QUA 0 H143 QUA 0 -3.140 -4.985 -3.956 11 HC6 QUA 0 HC6 QUA 0 -6.982 -3.626 -3.029 12 H ILE 1 H ILE 1 -5.041 -4.732 -0.479 13 HA ILE 1 HA ILE 1 -6.842 -3.788 1.400 14 HB ILE 1 HB ILE 1 -7.383 -6.039 2.384 15 HG12 ILE 1 HG12 ILE 1 -6.806 -7.029 -0.418 16 HG13 ILE 1 HG13 ILE 1 -5.734 -7.292 0.952 17 HG21 ILE 1 HG21 ILE 1 -9.382 -6.322 1.061 18 HG22 ILE 1 HG22 ILE 1 -8.653 -5.449 -0.286 19 HG23 ILE 1 HG23 ILE 1 -9.022 -4.604 1.216 20 HD11 ILE 1 HD11 ILE 1 -7.584 -8.494 2.088 21 HD12 ILE 1 HD12 ILE 1 -7.030 -9.261 0.600 22 HD13 ILE 1 HD13 ILE 1 -8.532 -8.336 0.609 23 H ALA 2 H ALA 2 -4.020 -5.278 0.312 24 HA ALA 2 HA ALA 2 -2.560 -4.631 2.651 25 HB1 ALA 2 HB1 ALA 2 -2.040 -6.815 3.484 26 HB2 ALA 2 HB2 ALA 2 -2.960 -7.579 2.188 27 HB3 ALA 2 HB3 ALA 2 -3.796 -6.643 3.428 28 H DHA 3 H DHA 3 -0.531 -4.342 2.105 29 HB1 DHA 3 HB1 DHA 3 0.006 -5.757 -1.278 30 HB2 DHA 3 HB2 DHA 3 1.650 -4.885 -1.430 31 H ALA 4 H ALA 4 2.879 -3.906 -0.590 32 HA ALA 4 HA ALA 4 3.127 -1.797 1.442 33 HB1 ALA 4 HB1 ALA 4 5.401 -3.553 0.524 34 HB2 ALA 4 HB2 ALA 4 4.565 -3.704 2.071 35 HB3 ALA 4 HB3 ALA 4 5.488 -2.245 1.706 36 H SER 5 H SER 5 3.189 0.107 0.444 37 HB2 SER 5 HB2 SER 5 5.316 -0.217 -2.668 38 HB3 SER 5 HB3 SER 5 5.155 1.512 -2.959 39 HB BB9 6 HB BB9 6 1.059 -1.183 -5.302 40 H THR 7 H THR 7 -0.557 1.842 -2.323 41 HA THR 7 HA THR 7 -2.893 1.810 -4.107 42 HB THR 7 HB THR 7 -3.439 0.289 -2.291 43 HG1 THR 7 HG1 THR 7 -5.095 2.015 -1.288 44 HG21 THR 7 HG21 THR 7 -3.434 0.922 0.017 45 HG22 THR 7 HG22 THR 7 -3.001 2.583 -0.381 46 HG23 THR 7 HG23 THR 7 -1.837 1.284 -0.634 47 H DBU 8 H1 DBU 8 -4.446 3.582 -3.450 48 HB DBU 8 HB1 DBU 8 -3.665 7.551 -3.623 49 HG1 DBU 8 HG1 DBU 8 -2.220 7.097 -5.496 50 HG2 DBU 8 HG2 DBU 8 -2.971 5.510 -5.655 51 HG3 DBU 8 HG3 DBU 8 -1.581 5.724 -4.592 52 HA DCY 9 HA DCY 9 -7.284 5.768 -0.482 53 HB2 DCY 9 HB2 DCY 9 -6.620 7.824 0.361 54 HB3 DCY 9 HB3 DCY 9 -4.978 7.249 0.740 55 H TS9 10 HN1 TS9 10 -5.865 3.254 0.436 56 HA TS9 10 HA TS9 10 -7.033 3.434 3.069 57 HG3 TS9 10 HG3 TS9 10 -5.336 0.040 2.031 58 HG21 TS9 10 HG21 TS9 10 -6.110 0.776 4.135 59 HG22 TS9 10 HG22 TS9 10 -7.226 -0.267 3.259 60 HG23 TS9 10 HG23 TS9 10 -7.801 1.241 3.970 61 HG1 TS9 10 HG1 TS9 10 -7.620 1.974 0.323 62 HD2 TS9 10 HD2 TS9 10 -9.220 1.913 2.675 63 HD11 TS9 10 HD11 TS9 10 -9.077 0.229 0.027 64 HD12 TS9 10 HD12 TS9 10 -9.235 -0.075 1.756 65 HD13 TS9 10 HD13 TS9 10 -7.781 -0.585 0.902 66 HB BB9 11 HB BB9 11 -2.722 3.807 5.903 67 H THR 12 H THR 12 -1.944 1.438 2.087 68 HA THR 12 HA THR 12 0.731 1.336 3.315 69 HB THR 12 HB THR 12 1.131 -0.648 1.782 70 HG21 THR 12 HG21 THR 12 -0.780 -0.654 4.083 71 HG22 THR 12 HG22 THR 12 0.905 -1.178 4.018 72 HG23 THR 12 HG23 THR 12 -0.351 -2.152 3.256 73 HB BB9 13 HB BB9 13 1.239 4.130 -1.350 74 HC BB9 13 HC BB9 13 3.491 2.853 -1.869 75 HB2 MH6 14 HB2 MH6 14 6.357 0.085 -0.624 76 HB3 MH6 14 HB3 MH6 14 7.028 1.384 -1.602 77 HB BB9 15 HB BB9 15 8.111 3.983 3.640 78 H DHA 16 H DHA 16 9.806 0.998 0.723 79 HB1 DHA 16 HB1 DHA 16 12.591 1.904 2.992 80 HB2 DHA 16 HB2 DHA 16 13.745 0.713 2.134 81 H DHA 17 HN DHA 17 13.913 -0.438 0.841 82 HB1 DHA 17 HB1 DHA 17 11.714 -2.156 -1.591 83 HB2 DHA 17 HB2 DHA 17 13.146 -3.145 -2.269 84 HN1 NH2 18 HT1 DHA 17 16.450 -3.223 -1.542 85 HN2 NH2 18 HT2 DHA 17 14.887 -3.470 -2.181 Start of MODEL 12 1 HC3 QUA 0 HC3 QUA 0 -0.520 -1.948 -2.459 2 HC8 QUA 0 HC8 QUA 0 -5.237 -2.375 0.809 3 H16 QUA 0 H16 QUA 0 -5.363 -0.202 -0.626 4 HC71 QUA 0 HC71 QUA 0 -7.317 -2.992 -0.600 5 H13 QUA 0 H13 QUA 0 -3.170 -2.482 -4.886 6 H15 QUA 0 H15 QUA 0 -1.104 -2.400 -5.732 7 HC5 QUA 0 HC5 QUA 0 -5.013 -2.965 -4.066 8 H141 QUA 0 H141 QUA 0 -1.534 -4.748 -3.751 9 H142 QUA 0 H142 QUA 0 -2.112 -4.640 -5.413 10 H143 QUA 0 H143 QUA 0 -3.266 -4.774 -4.086 11 HC6 QUA 0 HC6 QUA 0 -7.002 -3.563 -2.985 12 H ILE 1 H ILE 1 -5.006 -4.745 -0.486 13 HA ILE 1 HA ILE 1 -6.849 -3.954 1.406 14 HB ILE 1 HB ILE 1 -7.418 -6.292 2.194 15 HG12 ILE 1 HG12 ILE 1 -6.828 -6.992 -0.693 16 HG13 ILE 1 HG13 ILE 1 -5.798 -7.436 0.663 17 HG21 ILE 1 HG21 ILE 1 -8.692 -5.458 -0.407 18 HG22 ILE 1 HG22 ILE 1 -9.021 -4.701 1.151 19 HG23 ILE 1 HG23 ILE 1 -9.430 -6.396 0.890 20 HD11 ILE 1 HD11 ILE 1 -7.109 -9.325 0.111 21 HD12 ILE 1 HD12 ILE 1 -8.593 -8.374 0.095 22 HD13 ILE 1 HD13 ILE 1 -7.755 -8.672 1.617 23 H ALA 2 H ALA 2 -4.005 -5.311 0.268 24 HA ALA 2 HA ALA 2 -2.593 -4.932 2.683 25 HB1 ALA 2 HB1 ALA 2 -3.071 -7.814 1.953 26 HB2 ALA 2 HB2 ALA 2 -3.855 -6.969 3.286 27 HB3 ALA 2 HB3 ALA 2 -2.107 -7.209 3.300 28 H DHA 3 H DHA 3 -0.649 -4.418 2.060 29 HB1 DHA 3 HB1 DHA 3 -0.018 -5.796 -1.319 30 HB2 DHA 3 HB2 DHA 3 1.604 -4.881 -1.442 31 H ALA 4 H ALA 4 2.801 -3.901 -0.579 32 HA ALA 4 HA ALA 4 2.995 -1.794 1.455 33 HB1 ALA 4 HB1 ALA 4 4.405 -3.672 2.184 34 HB2 ALA 4 HB2 ALA 4 5.360 -2.242 1.787 35 HB3 ALA 4 HB3 ALA 4 5.283 -3.593 0.656 36 H SER 5 H SER 5 3.177 0.117 0.470 37 HB2 SER 5 HB2 SER 5 5.334 -0.279 -2.604 38 HB3 SER 5 HB3 SER 5 5.208 1.448 -2.917 39 HB BB9 6 HB BB9 6 1.120 -1.205 -5.305 40 H THR 7 H THR 7 -0.510 1.895 -2.408 41 HA THR 7 HA THR 7 -2.799 1.866 -4.245 42 HB THR 7 HB THR 7 -3.357 0.291 -2.458 43 HG1 THR 7 HG1 THR 7 -5.226 1.660 -1.611 44 HG21 THR 7 HG21 THR 7 -3.499 0.918 -0.155 45 HG22 THR 7 HG22 THR 7 -3.126 2.600 -0.528 46 HG23 THR 7 HG23 THR 7 -1.887 1.359 -0.720 47 H DBU 8 H1 DBU 8 -4.415 3.575 -3.516 48 HB DBU 8 HB1 DBU 8 -3.740 7.571 -3.579 49 HG1 DBU 8 HG1 DBU 8 -2.252 7.222 -5.440 50 HG2 DBU 8 HG2 DBU 8 -2.969 5.628 -5.674 51 HG3 DBU 8 HG3 DBU 8 -1.597 5.824 -4.584 52 HA DCY 9 HA DCY 9 -7.295 5.496 -0.477 53 HB2 DCY 9 HB2 DCY 9 -6.838 7.632 0.292 54 HB3 DCY 9 HB3 DCY 9 -5.149 7.239 0.688 55 H TS9 10 HN1 TS9 10 -5.996 3.088 0.498 56 HA TS9 10 HA TS9 10 -7.013 3.390 3.161 57 HG3 TS9 10 HG3 TS9 10 -5.465 0.981 0.875 58 HG21 TS9 10 HG21 TS9 10 -7.832 1.240 4.129 59 HG22 TS9 10 HG22 TS9 10 -6.127 0.876 4.390 60 HG23 TS9 10 HG23 TS9 10 -7.158 -0.287 3.561 61 HG1 TS9 10 HG1 TS9 10 -7.557 1.724 0.456 62 HD2 TS9 10 HD2 TS9 10 -8.901 3.042 1.398 63 HD11 TS9 10 HD11 TS9 10 -7.751 -0.755 1.160 64 HD12 TS9 10 HD12 TS9 10 -9.121 0.011 0.358 65 HD13 TS9 10 HD13 TS9 10 -9.134 -0.212 2.107 66 HB BB9 11 HB BB9 11 -2.644 3.937 5.873 67 H THR 12 H THR 12 -1.920 1.450 2.125 68 HA THR 12 HA THR 12 0.764 1.363 3.327 69 HB THR 12 HB THR 12 1.148 -0.636 1.811 70 HG21 THR 12 HG21 THR 12 0.921 -1.153 4.048 71 HG22 THR 12 HG22 THR 12 -0.361 -2.110 3.303 72 HG23 THR 12 HG23 THR 12 -0.750 -0.594 4.121 73 HB BB9 13 HB BB9 13 1.273 4.126 -1.359 74 HC BB9 13 HC BB9 13 3.511 2.826 -1.877 75 HB2 MH6 14 HB2 MH6 14 6.321 0.033 -0.529 76 HB3 MH6 14 HB3 MH6 14 7.063 1.277 -1.527 77 HB BB9 15 HB BB9 15 8.169 4.093 3.567 78 H DHA 16 H DHA 16 9.791 0.923 0.808 79 HB1 DHA 16 HB1 DHA 16 12.630 1.955 2.944 80 HB2 DHA 16 HB2 DHA 16 13.726 0.626 2.224 81 H DHA 17 HN DHA 17 13.808 -0.728 1.130 82 HB1 DHA 17 HB1 DHA 17 11.652 -2.320 -1.425 83 HB2 DHA 17 HB2 DHA 17 12.972 -3.577 -1.830 84 HN1 NH2 18 HT1 DHA 17 16.074 -4.148 -0.609 85 HN2 NH2 18 HT2 DHA 17 14.600 -4.177 -1.468 Start of MODEL 13 1 HC3 QUA 0 HC3 QUA 0 -0.469 -2.054 -2.436 2 HC8 QUA 0 HC8 QUA 0 -5.256 -2.212 0.752 3 H16 QUA 0 H16 QUA 0 -6.343 -0.662 -1.346 4 HC71 QUA 0 HC71 QUA 0 -7.330 -2.822 -0.673 5 H13 QUA 0 H13 QUA 0 -3.106 -2.662 -4.881 6 H15 QUA 0 H15 QUA 0 -0.330 -2.766 -4.259 7 HC5 QUA 0 HC5 QUA 0 -4.957 -3.028 -4.086 8 H141 QUA 0 H141 QUA 0 -2.041 -4.825 -5.295 9 H142 QUA 0 H142 QUA 0 -3.151 -4.910 -3.926 10 H143 QUA 0 H143 QUA 0 -1.411 -4.830 -3.647 11 HC6 QUA 0 HC6 QUA 0 -6.982 -3.522 -3.021 12 H ILE 1 H ILE 1 -5.101 -4.677 -0.473 13 HA ILE 1 HA ILE 1 -6.838 -3.668 1.420 14 HB ILE 1 HB ILE 1 -7.511 -5.902 2.377 15 HG12 ILE 1 HG12 ILE 1 -7.043 -6.870 -0.454 16 HG13 ILE 1 HG13 ILE 1 -5.959 -7.223 0.887 17 HG21 ILE 1 HG21 ILE 1 -8.760 -5.141 -0.261 18 HG22 ILE 1 HG22 ILE 1 -9.077 -4.351 1.283 19 HG23 ILE 1 HG23 ILE 1 -9.534 -6.037 1.046 20 HD11 ILE 1 HD11 ILE 1 -8.829 -8.081 0.614 21 HD12 ILE 1 HD12 ILE 1 -7.831 -8.350 2.043 22 HD13 ILE 1 HD13 ILE 1 -7.395 -9.101 0.507 23 H ALA 2 H ALA 2 -4.082 -5.152 0.289 24 HA ALA 2 HA ALA 2 -2.615 -4.741 2.672 25 HB1 ALA 2 HB1 ALA 2 -3.173 -7.623 1.995 26 HB2 ALA 2 HB2 ALA 2 -3.897 -6.741 3.338 27 HB3 ALA 2 HB3 ALA 2 -2.155 -7.025 3.306 28 H DHA 3 H DHA 3 -0.624 -4.375 2.080 29 HB1 DHA 3 HB1 DHA 3 -0.057 -5.761 -1.312 30 HB2 DHA 3 HB2 DHA 3 1.586 -4.885 -1.443 31 H ALA 4 H ALA 4 2.810 -3.920 -0.586 32 HA ALA 4 HA ALA 4 3.037 -1.806 1.440 33 HB1 ALA 4 HB1 ALA 4 5.404 -2.266 1.734 34 HB2 ALA 4 HB2 ALA 4 5.303 -3.614 0.600 35 HB3 ALA 4 HB3 ALA 4 4.449 -3.692 2.142 36 H SER 5 H SER 5 3.212 0.106 0.458 37 HB2 SER 5 HB2 SER 5 5.340 -0.290 -2.630 38 HB3 SER 5 HB3 SER 5 5.211 1.436 -2.950 39 HB BB9 6 HB BB9 6 1.087 -1.179 -5.311 40 H THR 7 H THR 7 -0.502 1.906 -2.371 41 HA THR 7 HA THR 7 -2.841 1.843 -4.143 42 HB THR 7 HB THR 7 -3.353 0.285 -2.333 43 HG1 THR 7 HG1 THR 7 -4.776 2.708 -1.890 44 HG21 THR 7 HG21 THR 7 -3.060 2.597 -0.418 45 HG22 THR 7 HG22 THR 7 -1.821 1.363 -0.650 46 HG23 THR 7 HG23 THR 7 -3.410 0.913 -0.031 47 H DBU 8 H1 DBU 8 -4.418 3.563 -3.520 48 HB DBU 8 HB1 DBU 8 -3.790 7.560 -3.560 49 HG1 DBU 8 HG1 DBU 8 -2.984 5.618 -5.642 50 HG2 DBU 8 HG2 DBU 8 -1.622 5.833 -4.544 51 HG3 DBU 8 HG3 DBU 8 -2.284 7.220 -5.408 52 HA DCY 9 HA DCY 9 -7.362 5.466 -0.494 53 HB2 DCY 9 HB2 DCY 9 -6.920 7.598 0.287 54 HB3 DCY 9 HB3 DCY 9 -5.238 7.204 0.713 55 H TS9 10 HN1 TS9 10 -5.977 3.067 0.462 56 HA TS9 10 HA TS9 10 -7.037 3.300 3.122 57 HG3 TS9 10 HG3 TS9 10 -5.067 1.281 1.102 58 HG21 TS9 10 HG21 TS9 10 -7.081 -0.393 3.452 59 HG22 TS9 10 HG22 TS9 10 -7.827 1.096 4.030 60 HG23 TS9 10 HG23 TS9 10 -6.113 0.797 4.317 61 HG1 TS9 10 HG1 TS9 10 -7.512 1.652 0.373 62 HD2 TS9 10 HD2 TS9 10 -9.403 1.692 2.443 63 HD11 TS9 10 HD11 TS9 10 -7.684 -0.837 1.090 64 HD12 TS9 10 HD12 TS9 10 -9.032 -0.088 0.236 65 HD13 TS9 10 HD13 TS9 10 -9.105 -0.300 1.985 66 HB BB9 11 HB BB9 11 -2.686 3.907 5.852 67 H THR 12 H THR 12 -1.909 1.455 2.088 68 HA THR 12 HA THR 12 0.766 1.374 3.314 69 HB THR 12 HB THR 12 1.164 -0.623 1.796 70 HG21 THR 12 HG21 THR 12 -0.729 -0.583 4.106 71 HG22 THR 12 HG22 THR 12 0.937 -1.158 4.022 72 HG23 THR 12 HG23 THR 12 -0.358 -2.098 3.281 73 HB BB9 13 HB BB9 13 1.304 4.130 -1.373 74 HC BB9 13 HC BB9 13 3.543 2.821 -1.883 75 HB2 MH6 14 HB2 MH6 14 6.369 0.028 -0.580 76 HB3 MH6 14 HB3 MH6 14 7.073 1.295 -1.576 77 HB BB9 15 HB BB9 15 8.140 4.020 3.610 78 H DHA 16 H DHA 16 9.882 0.992 0.760 79 HB1 DHA 16 HB1 DHA 16 12.628 2.003 3.029 80 HB2 DHA 16 HB2 DHA 16 13.789 0.754 2.271 81 H DHA 17 HN DHA 17 13.950 -0.523 1.124 82 HB1 DHA 17 HB1 DHA 17 12.006 -1.983 -1.660 83 HB2 DHA 17 HB2 DHA 17 13.357 -3.220 -2.026 84 HN1 NH2 18 HT1 DHA 17 16.342 -3.878 -0.575 85 HN2 NH2 18 HT2 DHA 17 14.947 -3.850 -1.557 Start of MODEL 14 1 HC3 QUA 0 HC3 QUA 0 -0.555 -2.082 -2.479 2 HC8 QUA 0 HC8 QUA 0 -5.301 -2.179 0.772 3 H16 QUA 0 H16 QUA 0 -5.374 -0.031 -0.259 4 HC71 QUA 0 HC71 QUA 0 -7.383 -2.837 -0.604 5 H13 QUA 0 H13 QUA 0 -3.230 -2.665 -4.889 6 H15 QUA 0 H15 QUA 0 -1.392 -1.883 -5.545 7 HC5 QUA 0 HC5 QUA 0 -5.079 -3.006 -4.069 8 H141 QUA 0 H141 QUA 0 -2.178 -4.840 -5.314 9 H142 QUA 0 H142 QUA 0 -3.296 -4.913 -3.952 10 H143 QUA 0 H143 QUA 0 -1.556 -4.855 -3.664 11 HC6 QUA 0 HC6 QUA 0 -7.087 -3.501 -2.966 12 H ILE 1 H ILE 1 -5.115 -4.651 -0.465 13 HA ILE 1 HA ILE 1 -6.885 -3.716 1.459 14 HB ILE 1 HB ILE 1 -7.321 -6.031 2.427 15 HG12 ILE 1 HG12 ILE 1 -7.026 -6.897 -0.453 16 HG13 ILE 1 HG13 ILE 1 -5.768 -7.151 0.751 17 HG21 ILE 1 HG21 ILE 1 -9.058 -4.560 1.484 18 HG22 ILE 1 HG22 ILE 1 -9.411 -6.268 1.229 19 HG23 ILE 1 HG23 ILE 1 -8.790 -5.288 -0.099 20 HD11 ILE 1 HD11 ILE 1 -7.076 -9.153 0.462 21 HD12 ILE 1 HD12 ILE 1 -8.559 -8.271 0.825 22 HD13 ILE 1 HD13 ILE 1 -7.335 -8.491 2.076 23 H ALA 2 H ALA 2 -4.077 -5.212 0.307 24 HA ALA 2 HA ALA 2 -2.578 -4.610 2.641 25 HB1 ALA 2 HB1 ALA 2 -2.092 -6.792 3.459 26 HB2 ALA 2 HB2 ALA 2 -2.978 -7.548 2.134 27 HB3 ALA 2 HB3 ALA 2 -3.847 -6.636 3.368 28 H DHA 3 H DHA 3 -0.570 -4.302 2.065 29 HB1 DHA 3 HB1 DHA 3 -0.017 -5.752 -1.300 30 HB2 DHA 3 HB2 DHA 3 1.634 -4.894 -1.446 31 H ALA 4 H ALA 4 2.857 -3.905 -0.615 32 HA ALA 4 HA ALA 4 3.133 -1.816 1.434 33 HB1 ALA 4 HB1 ALA 4 4.535 -3.713 2.091 34 HB2 ALA 4 HB2 ALA 4 5.509 -2.306 1.660 35 HB3 ALA 4 HB3 ALA 4 5.350 -3.650 0.528 36 H SER 5 H SER 5 3.223 0.099 0.445 37 HB2 SER 5 HB2 SER 5 5.374 -0.238 -2.643 38 HB3 SER 5 HB3 SER 5 5.221 1.491 -2.942 39 HB BB9 6 HB BB9 6 1.141 -1.201 -5.320 40 H THR 7 H THR 7 -0.498 1.840 -2.369 41 HA THR 7 HA THR 7 -2.813 1.803 -4.177 42 HB THR 7 HB THR 7 -3.345 0.252 -2.365 43 HG1 THR 7 HG1 THR 7 -5.262 1.390 -1.630 44 HG21 THR 7 HG21 THR 7 -3.435 0.899 -0.066 45 HG22 THR 7 HG22 THR 7 -3.066 2.577 -0.462 46 HG23 THR 7 HG23 THR 7 -1.834 1.331 -0.668 47 H DBU 8 H1 DBU 8 -4.408 3.532 -3.456 48 HB DBU 8 HB1 DBU 8 -3.691 7.526 -3.540 49 HG1 DBU 8 HG1 DBU 8 -1.549 5.750 -4.497 50 HG2 DBU 8 HG2 DBU 8 -2.160 7.158 -5.362 51 HG3 DBU 8 HG3 DBU 8 -2.899 5.578 -5.619 52 HA DCY 9 HA DCY 9 -7.323 5.477 -0.496 53 HB2 DCY 9 HB2 DCY 9 -6.879 7.618 0.263 54 HB3 DCY 9 HB3 DCY 9 -5.199 7.224 0.701 55 H TS9 10 HN1 TS9 10 -5.937 3.086 0.508 56 HA TS9 10 HA TS9 10 -7.005 3.380 3.168 57 HG3 TS9 10 HG3 TS9 10 -4.923 1.352 1.439 58 HG21 TS9 10 HG21 TS9 10 -7.180 -0.308 3.531 59 HG22 TS9 10 HG22 TS9 10 -7.686 1.234 4.221 60 HG23 TS9 10 HG23 TS9 10 -5.996 0.742 4.302 61 HG1 TS9 10 HG1 TS9 10 -7.699 1.824 0.536 62 HD2 TS9 10 HD2 TS9 10 -9.694 2.255 1.662 63 HD11 TS9 10 HD11 TS9 10 -9.289 0.097 0.465 64 HD12 TS9 10 HD12 TS9 10 -9.042 -0.315 2.161 65 HD13 TS9 10 HD13 TS9 10 -7.793 -0.685 0.974 66 HB BB9 11 HB BB9 11 -2.633 3.852 5.893 67 H THR 12 H THR 12 -1.916 1.448 2.086 68 HA THR 12 HA THR 12 0.769 1.320 3.287 69 HB THR 12 HB THR 12 1.133 -0.661 1.744 70 HG21 THR 12 HG21 THR 12 -0.389 -2.138 3.223 71 HG22 THR 12 HG22 THR 12 -0.750 -0.630 4.064 72 HG23 THR 12 HG23 THR 12 0.914 -1.214 3.968 73 HB BB9 13 HB BB9 13 1.290 4.125 -1.374 74 HC BB9 13 HC BB9 13 3.539 2.839 -1.879 75 HB2 MH6 14 HB2 MH6 14 6.387 0.072 -0.583 76 HB3 MH6 14 HB3 MH6 14 7.082 1.356 -1.562 77 HB BB9 15 HB BB9 15 8.078 4.071 3.645 78 H DHA 16 H DHA 16 9.844 0.981 0.879 79 HB1 DHA 16 HB1 DHA 16 12.599 2.116 3.073 80 HB2 DHA 16 HB2 DHA 16 13.768 0.849 2.357 81 H DHA 17 HN DHA 17 13.944 -0.455 1.231 82 HB1 DHA 17 HB1 DHA 17 11.853 -2.282 -1.222 83 HB2 DHA 17 HB2 DHA 17 13.277 -3.398 -1.681 84 HN1 NH2 18 HT1 DHA 17 16.487 -3.605 -0.625 85 HN2 NH2 18 HT2 DHA 17 14.979 -3.812 -1.398 Start of MODEL 15 1 HC3 QUA 0 HC3 QUA 0 -0.440 -2.026 -2.430 2 HC8 QUA 0 HC8 QUA 0 -5.237 -2.253 0.738 3 H16 QUA 0 H16 QUA 0 -5.685 -0.397 -1.330 4 HC71 QUA 0 HC71 QUA 0 -7.295 -2.889 -0.696 5 H13 QUA 0 H13 QUA 0 -3.064 -2.654 -4.887 6 H15 QUA 0 H15 QUA 0 -0.368 -3.087 -4.837 7 HC5 QUA 0 HC5 QUA 0 -4.909 -3.045 -4.102 8 H141 QUA 0 H141 QUA 0 -1.346 -4.807 -3.658 9 H142 QUA 0 H142 QUA 0 -1.963 -4.799 -5.310 10 H143 QUA 0 H143 QUA 0 -3.081 -4.907 -3.950 11 HC6 QUA 0 HC6 QUA 0 -6.930 -3.568 -3.047 12 H ILE 1 H ILE 1 -5.022 -4.684 -0.468 13 HA ILE 1 HA ILE 1 -6.850 -3.756 1.373 14 HB ILE 1 HB ILE 1 -7.497 -6.037 2.263 15 HG12 ILE 1 HG12 ILE 1 -6.952 -6.897 -0.589 16 HG13 ILE 1 HG13 ILE 1 -5.900 -7.284 0.768 17 HG21 ILE 1 HG21 ILE 1 -9.057 -4.460 1.168 18 HG22 ILE 1 HG22 ILE 1 -9.499 -6.149 0.923 19 HG23 ILE 1 HG23 ILE 1 -8.723 -5.243 -0.376 20 HD11 ILE 1 HD11 ILE 1 -7.814 -8.456 1.834 21 HD12 ILE 1 HD12 ILE 1 -7.284 -9.170 0.310 22 HD13 ILE 1 HD13 ILE 1 -8.741 -8.179 0.359 23 H ALA 2 H ALA 2 -4.039 -5.223 0.315 24 HA ALA 2 HA ALA 2 -2.632 -4.749 2.716 25 HB1 ALA 2 HB1 ALA 2 -3.937 -6.765 3.375 26 HB2 ALA 2 HB2 ALA 2 -2.187 -6.978 3.469 27 HB3 ALA 2 HB3 ALA 2 -3.090 -7.666 2.118 28 H DHA 3 H DHA 3 -0.651 -4.325 2.108 29 HB1 DHA 3 HB1 DHA 3 -0.105 -5.735 -1.272 30 HB2 DHA 3 HB2 DHA 3 1.536 -4.859 -1.425 31 H ALA 4 H ALA 4 2.767 -3.895 -0.590 32 HA ALA 4 HA ALA 4 3.033 -1.792 1.440 33 HB1 ALA 4 HB1 ALA 4 5.280 -3.611 0.575 34 HB2 ALA 4 HB2 ALA 4 4.442 -3.683 2.125 35 HB3 ALA 4 HB3 ALA 4 5.401 -2.262 1.707 36 H SER 5 H SER 5 3.183 0.114 0.453 37 HB2 SER 5 HB2 SER 5 5.313 -0.267 -2.642 38 HB3 SER 5 HB3 SER 5 5.187 1.464 -2.941 39 HB BB9 6 HB BB9 6 1.077 -1.188 -5.308 40 H THR 7 H THR 7 -0.527 1.922 -2.406 41 HA THR 7 HA THR 7 -2.868 1.829 -4.178 42 HB THR 7 HB THR 7 -3.370 0.291 -2.354 43 HG1 THR 7 HG1 THR 7 -4.915 2.440 -1.548 44 HG21 THR 7 HG21 THR 7 -3.056 2.609 -0.451 45 HG22 THR 7 HG22 THR 7 -1.814 1.382 -0.700 46 HG23 THR 7 HG23 THR 7 -3.391 0.924 -0.057 47 H DBU 8 H1 DBU 8 -4.476 3.537 -3.484 48 HB DBU 8 HB1 DBU 8 -3.863 7.532 -3.664 49 HG1 DBU 8 HG1 DBU 8 -1.721 5.804 -4.682 50 HG2 DBU 8 HG2 DBU 8 -2.449 7.139 -5.575 51 HG3 DBU 8 HG3 DBU 8 -3.125 5.516 -5.711 52 HA DCY 9 HA DCY 9 -7.324 5.571 -0.433 53 HB2 DCY 9 HB2 DCY 9 -6.760 7.674 0.367 54 HB3 DCY 9 HB3 DCY 9 -5.077 7.202 0.708 55 H TS9 10 HN1 TS9 10 -5.933 3.117 0.472 56 HA TS9 10 HA TS9 10 -7.015 3.322 3.124 57 HG3 TS9 10 HG3 TS9 10 -5.363 -0.162 2.108 58 HG21 TS9 10 HG21 TS9 10 -6.171 0.838 4.317 59 HG22 TS9 10 HG22 TS9 10 -7.067 -0.375 3.407 60 HG23 TS9 10 HG23 TS9 10 -7.876 1.094 3.952 61 HG1 TS9 10 HG1 TS9 10 -7.428 1.693 0.327 62 HD2 TS9 10 HD2 TS9 10 -9.425 1.754 2.273 63 HD11 TS9 10 HD11 TS9 10 -9.104 -0.227 1.886 64 HD12 TS9 10 HD12 TS9 10 -7.654 -0.792 1.060 65 HD13 TS9 10 HD13 TS9 10 -8.953 -0.033 0.140 66 HB BB9 11 HB BB9 11 -2.688 3.874 5.909 67 H THR 12 H THR 12 -1.905 1.457 2.129 68 HA THR 12 HA THR 12 0.782 1.373 3.333 69 HB THR 12 HB THR 12 1.169 -0.626 1.820 70 HG21 THR 12 HG21 THR 12 -0.352 -2.108 3.292 71 HG22 THR 12 HG22 THR 12 -0.744 -0.599 4.118 72 HG23 THR 12 HG23 THR 12 0.928 -1.162 4.048 73 HB BB9 13 HB BB9 13 1.249 4.115 -1.371 74 HC BB9 13 HC BB9 13 3.506 2.839 -1.881 75 HB2 MH6 14 HB2 MH6 14 6.319 0.029 -0.575 76 HB3 MH6 14 HB3 MH6 14 7.048 1.287 -1.563 77 HB BB9 15 HB BB9 15 8.153 4.034 3.579 78 H DHA 16 H DHA 16 9.813 0.912 0.779 79 HB1 DHA 16 HB1 DHA 16 12.522 1.721 3.174 80 HB2 DHA 16 HB2 DHA 16 13.672 0.487 2.375 81 H DHA 17 HN DHA 17 13.844 -0.710 1.138 82 HB1 DHA 17 HB1 DHA 17 11.878 -2.043 -1.707 83 HB2 DHA 17 HB2 DHA 17 13.265 -3.194 -2.192 84 HN1 NH2 18 HT1 DHA 17 16.337 -3.792 -0.890 85 HN2 NH2 18 HT2 DHA 17 14.903 -3.781 -1.817 Start of MODEL 16 1 HC3 QUA 0 HC3 QUA 0 -0.542 -1.991 -2.470 2 HC8 QUA 0 HC8 QUA 0 -5.256 -2.332 0.807 3 H16 QUA 0 H16 QUA 0 -5.333 -0.156 -0.531 4 HC71 QUA 0 HC71 QUA 0 -7.351 -2.928 -0.597 5 H13 QUA 0 H13 QUA 0 -3.200 -2.544 -4.883 6 H15 QUA 0 H15 QUA 0 -0.978 -2.744 -5.642 7 HC5 QUA 0 HC5 QUA 0 -5.040 -3.004 -4.058 8 H141 QUA 0 H141 QUA 0 -1.515 -4.788 -3.779 9 H142 QUA 0 H142 QUA 0 -2.220 -4.710 -5.394 10 H143 QUA 0 H143 QUA 0 -3.266 -4.827 -3.979 11 HC6 QUA 0 HC6 QUA 0 -7.036 -3.563 -2.968 12 H ILE 1 H ILE 1 -5.093 -4.752 -0.484 13 HA ILE 1 HA ILE 1 -6.812 -3.819 1.461 14 HB ILE 1 HB ILE 1 -7.441 -6.087 2.368 15 HG12 ILE 1 HG12 ILE 1 -7.002 -6.965 -0.496 16 HG13 ILE 1 HG13 ILE 1 -5.914 -7.359 0.830 17 HG21 ILE 1 HG21 ILE 1 -8.764 -5.292 -0.221 18 HG22 ILE 1 HG22 ILE 1 -9.036 -4.510 1.336 19 HG23 ILE 1 HG23 ILE 1 -9.495 -6.197 1.105 20 HD11 ILE 1 HD11 ILE 1 -7.345 -9.226 0.394 21 HD12 ILE 1 HD12 ILE 1 -8.782 -8.214 0.535 22 HD13 ILE 1 HD13 ILE 1 -7.781 -8.527 1.953 23 H ALA 2 H ALA 2 -4.050 -5.206 0.248 24 HA ALA 2 HA ALA 2 -2.566 -4.908 2.638 25 HB1 ALA 2 HB1 ALA 2 -3.851 -6.967 3.169 26 HB2 ALA 2 HB2 ALA 2 -2.101 -7.193 3.186 27 HB3 ALA 2 HB3 ALA 2 -3.052 -7.763 1.813 28 H DHA 3 H DHA 3 -0.608 -4.442 2.024 29 HB1 DHA 3 HB1 DHA 3 0.047 -5.823 -1.356 30 HB2 DHA 3 HB2 DHA 3 1.670 -4.908 -1.463 31 H ALA 4 H ALA 4 2.848 -3.913 -0.600 32 HA ALA 4 HA ALA 4 3.030 -1.799 1.431 33 HB1 ALA 4 HB1 ALA 4 4.454 -3.707 2.110 34 HB2 ALA 4 HB2 ALA 4 5.376 -2.239 1.785 35 HB3 ALA 4 HB3 ALA 4 5.347 -3.542 0.597 36 H SER 5 H SER 5 3.212 0.121 0.458 37 HB2 SER 5 HB2 SER 5 5.361 -0.254 -2.619 38 HB3 SER 5 HB3 SER 5 5.219 1.473 -2.935 39 HB BB9 6 HB BB9 6 1.138 -1.200 -5.317 40 H THR 7 H THR 7 -0.521 1.851 -2.386 41 HA THR 7 HA THR 7 -2.811 1.821 -4.226 42 HB THR 7 HB THR 7 -3.366 0.258 -2.423 43 HG1 THR 7 HG1 THR 7 -4.812 2.678 -2.041 44 HG21 THR 7 HG21 THR 7 -3.485 0.886 -0.131 45 HG22 THR 7 HG22 THR 7 -3.159 2.576 -0.506 46 HG23 THR 7 HG23 THR 7 -1.888 1.369 -0.702 47 H DBU 8 H1 DBU 8 -4.419 3.544 -3.513 48 HB DBU 8 HB1 DBU 8 -3.732 7.537 -3.582 49 HG1 DBU 8 HG1 DBU 8 -2.975 5.605 -5.682 50 HG2 DBU 8 HG2 DBU 8 -1.605 5.757 -4.582 51 HG3 DBU 8 HG3 DBU 8 -2.220 7.179 -5.423 52 HA DCY 9 HA DCY 9 -7.290 5.464 -0.463 53 HB2 DCY 9 HB2 DCY 9 -6.857 7.616 0.270 54 HB3 DCY 9 HB3 DCY 9 -5.163 7.247 0.673 55 H TS9 10 HN1 TS9 10 -6.003 3.082 0.534 56 HA TS9 10 HA TS9 10 -6.986 3.409 3.206 57 HG3 TS9 10 HG3 TS9 10 -5.431 -0.125 2.138 58 HG21 TS9 10 HG21 TS9 10 -7.666 1.228 4.271 59 HG22 TS9 10 HG22 TS9 10 -5.949 0.838 4.383 60 HG23 TS9 10 HG23 TS9 10 -7.062 -0.293 3.617 61 HG1 TS9 10 HG1 TS9 10 -7.694 1.801 0.604 62 HD2 TS9 10 HD2 TS9 10 -9.722 2.099 1.851 63 HD11 TS9 10 HD11 TS9 10 -9.215 0.038 0.542 64 HD12 TS9 10 HD12 TS9 10 -9.046 -0.295 2.265 65 HD13 TS9 10 HD13 TS9 10 -7.742 -0.714 1.154 66 HB BB9 11 HB BB9 11 -2.579 3.975 5.858 67 H THR 12 H THR 12 -1.915 1.454 2.124 68 HA THR 12 HA THR 12 0.781 1.358 3.296 69 HB THR 12 HB THR 12 1.144 -0.638 1.777 70 HG21 THR 12 HG21 THR 12 -0.389 -2.098 3.278 71 HG22 THR 12 HG22 THR 12 -0.719 -0.576 4.111 72 HG23 THR 12 HG23 THR 12 0.935 -1.183 3.998 73 HB BB9 13 HB BB9 13 1.265 4.108 -1.401 74 HC BB9 13 HC BB9 13 3.537 2.843 -1.878 75 HB2 MH6 14 HB2 MH6 14 6.375 0.066 -0.565 76 HB3 MH6 14 HB3 MH6 14 7.070 1.347 -1.547 77 HB BB9 15 HB BB9 15 8.068 4.013 3.688 78 H DHA 16 H DHA 16 9.871 1.105 0.759 79 HB1 DHA 16 HB1 DHA 16 12.407 1.575 3.411 80 HB2 DHA 16 HB2 DHA 16 13.664 0.573 2.462 81 H DHA 17 HN DHA 17 13.971 -0.337 1.007 82 HB1 DHA 17 HB1 DHA 17 12.233 -1.084 -2.178 83 HB2 DHA 17 HB2 DHA 17 13.697 -2.054 -2.810 84 HN1 NH2 18 HT1 DHA 17 16.719 -2.806 -1.488 85 HN2 NH2 18 HT2 DHA 17 15.336 -2.640 -2.473 Start of MODEL 17 1 HC3 QUA 0 HC3 QUA 0 -0.543 -2.001 -2.471 2 HC8 QUA 0 HC8 QUA 0 -5.272 -2.288 0.792 3 H16 QUA 0 H16 QUA 0 -6.709 -0.840 -1.058 4 HC71 QUA 0 HC71 QUA 0 -7.350 -2.934 -0.598 5 H13 QUA 0 H13 QUA 0 -3.200 -2.543 -4.894 6 H15 QUA 0 H15 QUA 0 -0.730 -3.018 -5.338 7 HC5 QUA 0 HC5 QUA 0 -5.052 -2.962 -4.072 8 H141 QUA 0 H141 QUA 0 -2.156 -4.711 -5.384 9 H142 QUA 0 H142 QUA 0 -3.293 -4.820 -4.040 10 H143 QUA 0 H143 QUA 0 -1.558 -4.789 -3.726 11 HC6 QUA 0 HC6 QUA 0 -7.047 -3.523 -2.980 12 H ILE 1 H ILE 1 -5.035 -4.687 -0.476 13 HA ILE 1 HA ILE 1 -6.899 -3.887 1.410 14 HB ILE 1 HB ILE 1 -7.311 -6.280 2.237 15 HG12 ILE 1 HG12 ILE 1 -6.933 -6.894 -0.702 16 HG13 ILE 1 HG13 ILE 1 -5.747 -7.290 0.537 17 HG21 ILE 1 HG21 ILE 1 -9.042 -4.737 1.382 18 HG22 ILE 1 HG22 ILE 1 -9.395 -6.428 1.028 19 HG23 ILE 1 HG23 ILE 1 -8.770 -5.373 -0.241 20 HD11 ILE 1 HD11 ILE 1 -7.041 -9.236 0.022 21 HD12 ILE 1 HD12 ILE 1 -8.547 -8.363 0.310 22 HD13 ILE 1 HD13 ILE 1 -7.448 -8.694 1.650 23 H ALA 2 H ALA 2 -4.037 -5.317 0.301 24 HA ALA 2 HA ALA 2 -2.604 -4.742 2.675 25 HB1 ALA 2 HB1 ALA 2 -2.970 -7.681 2.137 26 HB2 ALA 2 HB2 ALA 2 -3.875 -6.787 3.358 27 HB3 ALA 2 HB3 ALA 2 -2.120 -6.929 3.487 28 H DHA 3 H DHA 3 -0.605 -4.368 2.104 29 HB1 DHA 3 HB1 DHA 3 -0.001 -5.817 -1.254 30 HB2 DHA 3 HB2 DHA 3 1.632 -4.923 -1.395 31 H ALA 4 H ALA 4 2.824 -3.907 -0.571 32 HA ALA 4 HA ALA 4 3.064 -1.802 1.462 33 HB1 ALA 4 HB1 ALA 4 4.473 -3.684 2.159 34 HB2 ALA 4 HB2 ALA 4 5.438 -2.270 1.733 35 HB3 ALA 4 HB3 ALA 4 5.313 -3.624 0.610 36 H SER 5 H SER 5 3.208 0.107 0.473 37 HB2 SER 5 HB2 SER 5 5.348 -0.262 -2.617 38 HB3 SER 5 HB3 SER 5 5.202 1.465 -2.929 39 HB BB9 6 HB BB9 6 1.112 -1.242 -5.271 40 H THR 7 H THR 7 -0.503 1.907 -2.417 41 HA THR 7 HA THR 7 -2.799 1.852 -4.246 42 HB THR 7 HB THR 7 -3.354 0.292 -2.448 43 HG1 THR 7 HG1 THR 7 -4.880 2.560 -1.812 44 HG21 THR 7 HG21 THR 7 -3.129 2.605 -0.524 45 HG22 THR 7 HG22 THR 7 -1.872 1.385 -0.726 46 HG23 THR 7 HG23 THR 7 -3.471 0.915 -0.152 47 H DBU 8 H1 DBU 8 -4.427 3.561 -3.506 48 HB DBU 8 HB1 DBU 8 -3.787 7.557 -3.638 49 HG1 DBU 8 HG1 DBU 8 -3.065 5.579 -5.720 50 HG2 DBU 8 HG2 DBU 8 -1.660 5.818 -4.681 51 HG3 DBU 8 HG3 DBU 8 -2.362 7.186 -5.543 52 HA DCY 9 HA DCY 9 -7.255 5.561 -0.430 53 HB2 DCY 9 HB2 DCY 9 -6.709 7.670 0.369 54 HB3 DCY 9 HB3 DCY 9 -5.021 7.214 0.705 55 H TS9 10 HN1 TS9 10 -6.003 3.098 0.481 56 HA TS9 10 HA TS9 10 -7.023 3.364 3.143 57 HG3 TS9 10 HG3 TS9 10 -5.022 0.275 2.415 58 HG21 TS9 10 HG21 TS9 10 -7.138 -0.333 3.476 59 HG22 TS9 10 HG22 TS9 10 -7.885 1.161 4.038 60 HG23 TS9 10 HG23 TS9 10 -6.177 0.857 4.348 61 HG1 TS9 10 HG1 TS9 10 -7.547 1.741 0.401 62 HD2 TS9 10 HD2 TS9 10 -9.493 2.477 1.262 63 HD11 TS9 10 HD11 TS9 10 -9.102 0.034 0.254 64 HD12 TS9 10 HD12 TS9 10 -9.181 -0.184 2.001 65 HD13 TS9 10 HD13 TS9 10 -7.772 -0.750 1.107 66 HB BB9 11 HB BB9 11 -2.676 3.838 5.907 67 H THR 12 H THR 12 -1.923 1.447 2.099 68 HA THR 12 HA THR 12 0.756 1.333 3.315 69 HB THR 12 HB THR 12 1.137 -0.655 1.782 70 HG21 THR 12 HG21 THR 12 -0.744 -0.621 4.104 71 HG22 THR 12 HG22 THR 12 0.920 -1.205 4.007 72 HG23 THR 12 HG23 THR 12 -0.386 -2.133 3.269 73 HB BB9 13 HB BB9 13 1.274 4.117 -1.358 74 HC BB9 13 HC BB9 13 3.520 2.828 -1.868 75 HB2 MH6 14 HB2 MH6 14 6.367 0.060 -0.562 76 HB3 MH6 14 HB3 MH6 14 7.066 1.330 -1.556 77 HB BB9 15 HB BB9 15 8.129 4.056 3.621 78 H DHA 16 H DHA 16 9.863 1.044 0.756 79 HB1 DHA 16 HB1 DHA 16 12.638 2.076 2.980 80 HB2 DHA 16 HB2 DHA 16 13.822 0.907 2.134 81 H DHA 17 HN DHA 17 14.020 -0.246 0.850 82 HB1 DHA 17 HB1 DHA 17 11.843 -2.168 -1.443 83 HB2 DHA 17 HB2 DHA 17 13.308 -3.077 -2.162 84 HN1 NH2 18 HT1 DHA 17 16.641 -2.896 -1.602 85 HN2 NH2 18 HT2 DHA 17 15.070 -3.274 -2.153 Start of MODEL 18 1 HC3 QUA 0 HC3 QUA 0 -0.477 -2.011 -2.453 2 HC8 QUA 0 HC8 QUA 0 -5.229 -2.398 0.769 3 H16 QUA 0 H16 QUA 0 -5.984 -0.638 -1.332 4 HC71 QUA 0 HC71 QUA 0 -7.289 -3.052 -0.652 5 H13 QUA 0 H13 QUA 0 -3.110 -2.614 -4.894 6 H15 QUA 0 H15 QUA 0 -0.783 -2.871 -5.544 7 HC5 QUA 0 HC5 QUA 0 -4.946 -3.070 -4.092 8 H141 QUA 0 H141 QUA 0 -1.381 -4.803 -3.745 9 H142 QUA 0 H142 QUA 0 -2.035 -4.751 -5.382 10 H143 QUA 0 H143 QUA 0 -3.123 -4.893 -4.001 11 HC6 QUA 0 HC6 QUA 0 -6.943 -3.662 -3.024 12 H ILE 1 H ILE 1 -4.977 -4.804 -0.496 13 HA ILE 1 HA ILE 1 -6.832 -3.966 1.378 14 HB ILE 1 HB ILE 1 -7.363 -6.259 2.261 15 HG12 ILE 1 HG12 ILE 1 -6.731 -7.145 -0.562 16 HG13 ILE 1 HG13 ILE 1 -5.652 -7.416 0.801 17 HG21 ILE 1 HG21 ILE 1 -9.324 -6.527 0.876 18 HG22 ILE 1 HG22 ILE 1 -8.578 -5.583 -0.414 19 HG23 ILE 1 HG23 ILE 1 -9.000 -4.810 1.114 20 HD11 ILE 1 HD11 ILE 1 -7.452 -8.706 1.904 21 HD12 ILE 1 HD12 ILE 1 -6.904 -9.407 0.381 22 HD13 ILE 1 HD13 ILE 1 -8.426 -8.521 0.445 23 H ALA 2 H ALA 2 -3.971 -5.375 0.292 24 HA ALA 2 HA ALA 2 -2.556 -4.836 2.681 25 HB1 ALA 2 HB1 ALA 2 -3.790 -6.849 3.398 26 HB2 ALA 2 HB2 ALA 2 -2.039 -7.078 3.407 27 HB3 ALA 2 HB3 ALA 2 -3.013 -7.758 2.103 28 H DHA 3 H DHA 3 -0.604 -4.372 2.066 29 HB1 DHA 3 HB1 DHA 3 0.000 -5.799 -1.297 30 HB2 DHA 3 HB2 DHA 3 1.625 -4.893 -1.440 31 H ALA 4 H ALA 4 2.825 -3.893 -0.598 32 HA ALA 4 HA ALA 4 3.033 -1.781 1.428 33 HB1 ALA 4 HB1 ALA 4 5.324 -3.564 0.604 34 HB2 ALA 4 HB2 ALA 4 4.462 -3.651 2.141 35 HB3 ALA 4 HB3 ALA 4 5.401 -2.214 1.737 36 H SER 5 H SER 5 3.157 0.118 0.429 37 HB2 SER 5 HB2 SER 5 5.302 -0.256 -2.665 38 HB3 SER 5 HB3 SER 5 5.160 1.473 -2.971 39 HB BB9 6 HB BB9 6 1.045 -1.192 -5.317 40 H THR 7 H THR 7 -0.549 1.805 -2.307 41 HA THR 7 HA THR 7 -2.882 1.843 -4.095 42 HB THR 7 HB THR 7 -3.429 0.284 -2.301 43 HG1 THR 7 HG1 THR 7 -4.960 2.007 -3.100 44 HG21 THR 7 HG21 THR 7 -2.997 2.562 -0.367 45 HG22 THR 7 HG22 THR 7 -1.851 1.247 -0.615 46 HG23 THR 7 HG23 THR 7 -3.460 0.905 0.018 47 H DBU 8 H1 DBU 8 -4.391 3.632 -3.457 48 HB DBU 8 HB1 DBU 8 -3.518 7.589 -3.497 49 HG1 DBU 8 HG1 DBU 8 -1.427 5.739 -4.411 50 HG2 DBU 8 HG2 DBU 8 -1.984 7.155 -5.302 51 HG3 DBU 8 HG3 DBU 8 -2.765 5.594 -5.551 52 HA DCY 9 HA DCY 9 -7.304 5.738 -0.551 53 HB2 DCY 9 HB2 DCY 9 -6.724 7.819 0.286 54 HB3 DCY 9 HB3 DCY 9 -5.088 7.289 0.746 55 H TS9 10 HN1 TS9 10 -5.815 3.279 0.447 56 HA TS9 10 HA TS9 10 -7.020 3.478 3.073 57 HG3 TS9 10 HG3 TS9 10 -5.370 0.055 1.958 58 HG21 TS9 10 HG21 TS9 10 -7.710 1.259 4.045 59 HG22 TS9 10 HG22 TS9 10 -6.006 0.815 4.130 60 HG23 TS9 10 HG23 TS9 10 -7.151 -0.240 3.305 61 HG1 TS9 10 HG1 TS9 10 -7.712 2.013 0.401 62 HD2 TS9 10 HD2 TS9 10 -9.250 1.883 2.785 63 HD11 TS9 10 HD11 TS9 10 -9.174 -0.103 1.923 64 HD12 TS9 10 HD12 TS9 10 -7.815 -0.538 0.891 65 HD13 TS9 10 HD13 TS9 10 -9.220 0.272 0.201 66 HB BB9 11 HB BB9 11 -2.696 3.881 5.880 67 H THR 12 H THR 12 -1.940 1.456 2.094 68 HA THR 12 HA THR 12 0.744 1.377 3.302 69 HB THR 12 HB THR 12 1.144 -0.626 1.800 70 HG21 THR 12 HG21 THR 12 -0.357 -2.110 3.285 71 HG22 THR 12 HG22 THR 12 -0.766 -0.599 4.101 72 HG23 THR 12 HG23 THR 12 0.913 -1.144 4.035 73 HB BB9 13 HB BB9 13 1.225 4.115 -1.403 74 HC BB9 13 HC BB9 13 3.482 2.837 -1.909 75 HB2 MH6 14 HB2 MH6 14 6.322 0.056 -0.608 76 HB3 MH6 14 HB3 MH6 14 7.025 1.327 -1.598 77 HB BB9 15 HB BB9 15 8.093 4.061 3.571 78 H DHA 16 H DHA 16 9.783 0.973 0.765 79 HB1 DHA 16 HB1 DHA 16 12.433 1.653 3.261 80 HB2 DHA 16 HB2 DHA 16 13.613 0.487 2.403 81 H DHA 17 HN DHA 17 13.852 -0.549 1.032 82 HB1 DHA 17 HB1 DHA 17 11.776 -2.084 -1.620 83 HB2 DHA 17 HB2 DHA 17 13.236 -3.041 -2.284 84 HN1 NH2 18 HT1 DHA 17 16.502 -3.183 -1.397 85 HN2 NH2 18 HT2 DHA 17 14.972 -3.386 -2.127 Start of MODEL 19 1 HC3 QUA 0 HC3 QUA 0 -0.579 -1.991 -2.492 2 HC8 QUA 0 HC8 QUA 0 -5.272 -2.369 0.819 3 H16 QUA 0 H16 QUA 0 -6.667 -0.887 -1.073 4 HC71 QUA 0 HC71 QUA 0 -7.358 -3.019 -0.562 5 H13 QUA 0 H13 QUA 0 -3.256 -2.549 -4.888 6 H15 QUA 0 H15 QUA 0 -1.242 -2.371 -5.765 7 HC5 QUA 0 HC5 QUA 0 -5.087 -3.000 -4.052 8 H141 QUA 0 H141 QUA 0 -3.330 -4.830 -4.087 9 H142 QUA 0 H142 QUA 0 -1.604 -4.790 -3.727 10 H143 QUA 0 H143 QUA 0 -2.159 -4.701 -5.399 11 HC6 QUA 0 HC6 QUA 0 -7.065 -3.594 -2.949 12 H ILE 1 H ILE 1 -5.040 -4.770 -0.485 13 HA ILE 1 HA ILE 1 -6.851 -3.962 1.448 14 HB ILE 1 HB ILE 1 -7.354 -6.258 2.319 15 HG12 ILE 1 HG12 ILE 1 -6.648 -7.118 -0.498 16 HG13 ILE 1 HG13 ILE 1 -5.658 -7.443 0.920 17 HG21 ILE 1 HG21 ILE 1 -9.015 -4.832 1.165 18 HG22 ILE 1 HG22 ILE 1 -9.322 -6.556 0.963 19 HG23 ILE 1 HG23 ILE 1 -8.600 -5.630 -0.352 20 HD11 ILE 1 HD11 ILE 1 -6.904 -9.403 0.402 21 HD12 ILE 1 HD12 ILE 1 -8.414 -8.495 0.344 22 HD13 ILE 1 HD13 ILE 1 -7.573 -8.707 1.879 23 H ALA 2 H ALA 2 -4.004 -5.339 0.268 24 HA ALA 2 HA ALA 2 -2.536 -4.813 2.632 25 HB1 ALA 2 HB1 ALA 2 -2.963 -7.730 2.016 26 HB2 ALA 2 HB2 ALA 2 -3.742 -6.854 3.333 27 HB3 ALA 2 HB3 ALA 2 -1.988 -7.052 3.322 28 H DHA 3 H DHA 3 -0.557 -4.400 2.043 29 HB1 DHA 3 HB1 DHA 3 0.067 -5.824 -1.319 30 HB2 DHA 3 HB2 DHA 3 1.693 -4.920 -1.450 31 H ALA 4 H ALA 4 2.896 -3.921 -0.591 32 HA ALA 4 HA ALA 4 3.076 -1.794 1.429 33 HB1 ALA 4 HB1 ALA 4 5.455 -2.209 1.715 34 HB2 ALA 4 HB2 ALA 4 5.367 -3.570 0.593 35 HB3 ALA 4 HB3 ALA 4 4.519 -3.645 2.140 36 H SER 5 H SER 5 3.209 0.118 0.448 37 HB2 SER 5 HB2 SER 5 5.348 -0.231 -2.644 38 HB3 SER 5 HB3 SER 5 5.195 1.497 -2.944 39 HB BB9 6 HB BB9 6 1.112 -1.214 -5.308 40 H THR 7 H THR 7 -0.535 1.803 -2.342 41 HA THR 7 HA THR 7 -2.829 1.825 -4.177 42 HB THR 7 HB THR 7 -3.402 0.256 -2.391 43 HG1 THR 7 HG1 THR 7 -5.367 1.104 -2.151 44 HG21 THR 7 HG21 THR 7 -1.883 1.289 -0.669 45 HG22 THR 7 HG22 THR 7 -3.490 0.864 -0.084 46 HG23 THR 7 HG23 THR 7 -3.102 2.545 -0.448 47 H DBU 8 H1 DBU 8 -4.375 3.592 -3.533 48 HB DBU 8 HB1 DBU 8 -3.572 7.557 -3.567 49 HG1 DBU 8 HG1 DBU 8 -2.854 5.606 -5.661 50 HG2 DBU 8 HG2 DBU 8 -1.495 5.701 -4.540 51 HG3 DBU 8 HG3 DBU 8 -2.044 7.149 -5.383 52 HA DCY 9 HA DCY 9 -7.243 5.615 -0.506 53 HB2 DCY 9 HB2 DCY 9 -6.720 7.735 0.266 54 HB3 DCY 9 HB3 DCY 9 -5.052 7.279 0.687 55 H TS9 10 HN1 TS9 10 -5.935 3.176 0.477 56 HA TS9 10 HA TS9 10 -6.995 3.474 3.132 57 HG3 TS9 10 HG3 TS9 10 -5.067 0.326 2.356 58 HG21 TS9 10 HG21 TS9 10 -7.802 1.312 4.111 59 HG22 TS9 10 HG22 TS9 10 -6.100 0.894 4.309 60 HG23 TS9 10 HG23 TS9 10 -7.189 -0.217 3.485 61 HG1 TS9 10 HG1 TS9 10 -7.621 1.869 0.437 62 HD2 TS9 10 HD2 TS9 10 -9.058 2.108 2.885 63 HD11 TS9 10 HD11 TS9 10 -7.843 -0.619 1.067 64 HD12 TS9 10 HD12 TS9 10 -9.233 0.195 0.349 65 HD13 TS9 10 HD13 TS9 10 -9.176 -0.086 2.090 66 HB BB9 11 HB BB9 11 -2.639 3.877 5.890 67 H THR 12 H THR 12 -1.933 1.442 2.103 68 HA THR 12 HA THR 12 0.757 1.330 3.294 69 HB THR 12 HB THR 12 1.125 -0.653 1.751 70 HG21 THR 12 HG21 THR 12 -0.717 -0.612 4.098 71 HG22 THR 12 HG22 THR 12 0.931 -1.229 3.963 72 HG23 THR 12 HG23 THR 12 -0.408 -2.125 3.245 73 HB BB9 13 HB BB9 13 1.253 4.120 -1.378 74 HC BB9 13 HC BB9 13 3.511 2.846 -1.882 75 HB2 MH6 14 HB2 MH6 14 6.364 0.080 -0.585 76 HB3 MH6 14 HB3 MH6 14 7.054 1.367 -1.565 77 HB BB9 15 HB BB9 15 8.043 4.033 3.674 78 H DHA 16 H DHA 16 9.868 1.114 0.760 79 HB1 DHA 16 HB1 DHA 16 12.419 1.719 3.374 80 HB2 DHA 16 HB2 DHA 16 13.685 0.705 2.450 81 H DHA 17 HN DHA 17 14.024 -0.183 1.000 82 HB1 DHA 17 HB1 DHA 17 12.144 -1.490 -1.906 83 HB2 DHA 17 HB2 DHA 17 13.668 -2.329 -2.583 84 HN1 NH2 18 HT1 DHA 17 16.881 -2.486 -1.525 85 HN2 NH2 18 HT2 DHA 17 15.401 -2.644 -2.362 Start of MODEL 20 1 HC3 QUA 0 HC3 QUA 0 -0.563 -1.943 -2.470 2 HC8 QUA 0 HC8 QUA 0 -5.220 -2.457 0.871 3 H16 QUA 0 H16 QUA 0 -5.976 -0.623 -1.156 4 HC71 QUA 0 HC71 QUA 0 -7.309 -3.110 -0.506 5 H13 QUA 0 H13 QUA 0 -3.244 -2.524 -4.852 6 H15 QUA 0 H15 QUA 0 -0.952 -2.759 -5.578 7 HC5 QUA 0 HC5 QUA 0 -5.061 -3.031 -4.007 8 H141 QUA 0 H141 QUA 0 -3.265 -4.818 -4.040 9 H142 QUA 0 H142 QUA 0 -1.526 -4.748 -3.752 10 H143 QUA 0 H143 QUA 0 -2.152 -4.657 -5.398 11 HC6 QUA 0 HC6 QUA 0 -7.021 -3.671 -2.897 12 H ILE 1 H ILE 1 -4.969 -4.826 -0.427 13 HA ILE 1 HA ILE 1 -6.782 -4.046 1.495 14 HB ILE 1 HB ILE 1 -7.346 -6.360 2.312 15 HG12 ILE 1 HG12 ILE 1 -6.685 -7.126 -0.544 16 HG13 ILE 1 HG13 ILE 1 -5.713 -7.556 0.858 17 HG21 ILE 1 HG21 ILE 1 -8.602 -5.612 -0.324 18 HG22 ILE 1 HG22 ILE 1 -8.952 -4.815 1.209 19 HG23 ILE 1 HG23 ILE 1 -9.344 -6.520 0.994 20 HD11 ILE 1 HD11 ILE 1 -7.020 -9.444 0.291 21 HD12 ILE 1 HD12 ILE 1 -8.493 -8.480 0.195 22 HD13 ILE 1 HD13 ILE 1 -7.721 -8.756 1.756 23 H ALA 2 H ALA 2 -3.941 -5.333 0.311 24 HA ALA 2 HA ALA 2 -2.487 -4.964 2.698 25 HB1 ALA 2 HB1 ALA 2 -2.945 -7.848 1.957 26 HB2 ALA 2 HB2 ALA 2 -3.711 -7.024 3.313 27 HB3 ALA 2 HB3 ALA 2 -1.959 -7.240 3.289 28 H DHA 3 H DHA 3 -0.563 -4.426 2.035 29 HB1 DHA 3 HB1 DHA 3 0.005 -5.763 -1.373 30 HB2 DHA 3 HB2 DHA 3 1.619 -4.838 -1.517 31 H ALA 4 H ALA 4 2.815 -3.850 -0.682 32 HA ALA 4 HA ALA 4 3.087 -1.806 1.405 33 HB1 ALA 4 HB1 ALA 4 4.501 -3.707 2.047 34 HB2 ALA 4 HB2 ALA 4 5.463 -2.284 1.644 35 HB3 ALA 4 HB3 ALA 4 5.327 -3.612 0.491 36 H SER 5 H SER 5 3.206 0.119 0.442 37 HB2 SER 5 HB2 SER 5 5.343 -0.188 -2.660 38 HB3 SER 5 HB3 SER 5 5.198 1.547 -2.927 39 HB BB9 6 HB BB9 6 1.124 -1.129 -5.335 40 H THR 7 H THR 7 -0.532 1.892 -2.375 41 HA THR 7 HA THR 7 -2.848 1.815 -4.182 42 HB THR 7 HB THR 7 -3.385 0.297 -2.362 43 HG1 THR 7 HG1 THR 7 -5.287 1.384 -1.650 44 HG21 THR 7 HG21 THR 7 -3.002 2.612 -0.463 45 HG22 THR 7 HG22 THR 7 -1.811 1.333 -0.702 46 HG23 THR 7 HG23 THR 7 -3.406 0.943 -0.058 47 H DBU 8 H1 DBU 8 -4.446 3.544 -3.536 48 HB DBU 8 HB1 DBU 8 -3.791 7.529 -3.768 49 HG1 DBU 8 HG1 DBU 8 -2.354 7.090 -5.650 50 HG2 DBU 8 HG2 DBU 8 -3.065 5.483 -5.781 51 HG3 DBU 8 HG3 DBU 8 -1.667 5.745 -4.739 52 HA DCY 9 HA DCY 9 -7.291 5.651 -0.528 53 HB2 DCY 9 HB2 DCY 9 -6.734 7.773 0.222 54 HB3 DCY 9 HB3 DCY 9 -5.052 7.315 0.581 55 H TS9 10 HN1 TS9 10 -5.860 3.227 0.470 56 HA TS9 10 HA TS9 10 -6.990 3.556 3.107 57 HG3 TS9 10 HG3 TS9 10 -4.915 0.742 2.209 58 HG21 TS9 10 HG21 TS9 10 -7.749 1.424 4.160 59 HG22 TS9 10 HG22 TS9 10 -6.075 0.877 4.240 60 HG23 TS9 10 HG23 TS9 10 -7.293 -0.129 3.461 61 HG1 TS9 10 HG1 TS9 10 -7.738 2.032 0.477 62 HD2 TS9 10 HD2 TS9 10 -9.673 2.626 1.565 63 HD11 TS9 10 HD11 TS9 10 -9.426 0.386 0.435 64 HD12 TS9 10 HD12 TS9 10 -9.154 -0.049 2.121 65 HD13 TS9 10 HD13 TS9 10 -7.953 -0.461 0.900 66 HB BB9 11 HB BB9 11 -2.669 3.837 5.927 67 H THR 12 H THR 12 -1.926 1.462 2.108 68 HA THR 12 HA THR 12 0.757 1.355 3.320 69 HB THR 12 HB THR 12 1.146 -0.628 1.776 70 HG21 THR 12 HG21 THR 12 -0.343 -2.125 3.268 71 HG22 THR 12 HG22 THR 12 -0.713 -0.621 4.116 72 HG23 THR 12 HG23 THR 12 0.956 -1.187 3.999 73 HB BB9 13 HB BB9 13 1.252 4.132 -1.358 74 HC BB9 13 HC BB9 13 3.529 2.884 -1.840 75 HB2 MH6 14 HB2 MH6 14 6.363 0.077 -0.600 76 HB3 MH6 14 HB3 MH6 14 7.057 1.380 -1.553 77 HB BB9 15 HB BB9 15 8.101 3.889 3.745 78 H DHA 16 H DHA 16 9.824 0.995 0.755 79 HB1 DHA 16 HB1 DHA 16 12.552 1.724 3.154 80 HB2 DHA 16 HB2 DHA 16 13.741 0.634 2.213 81 H DHA 17 HN DHA 17 13.940 -0.424 0.847 82 HB1 DHA 17 HB1 DHA 17 11.947 -1.545 -2.068 83 HB2 DHA 17 HB2 DHA 17 13.369 -2.569 -2.713 84 HN1 NH2 18 HT1 DHA 17 16.507 -3.146 -1.572 85 HN2 NH2 18 HT2 DHA 17 15.044 -3.106 -2.451
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