NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
496065 | 2l2x | 17154 | 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 0.281 -1.972 -2.433 2 HC8 QUA 0 HC8 QUA 0 -4.545 -2.224 0.686 3 H16 QUA 0 H16 QUA 0 -5.126 -0.423 -1.424 4 HC71 QUA 0 HC71 QUA 0 -6.587 -2.845 -0.764 5 H13 QUA 0 H13 QUA 0 -2.332 -2.504 -4.931 6 H15 QUA 0 H15 QUA 0 0.437 -2.564 -4.265 7 HC5 QUA 0 HC5 QUA 0 -4.191 -2.902 -4.171 8 H141 QUA 0 H141 QUA 0 -2.333 -4.788 -4.014 9 H142 QUA 0 H142 QUA 0 -0.585 -4.689 -3.804 10 H143 QUA 0 H143 QUA 0 -1.283 -4.637 -5.422 11 HC6 QUA 0 HC6 QUA 0 -6.219 -3.452 -3.135 12 H ILE 1 H ILE 1 -4.314 -4.648 -0.583 13 HA ILE 1 HA ILE 1 -6.020 -3.690 1.324 14 HB ILE 1 HB ILE 1 -6.869 -5.929 2.158 15 HG12 ILE 1 HG12 ILE 1 -6.485 -6.745 -0.731 16 HG13 ILE 1 HG13 ILE 1 -5.438 -7.275 0.580 17 HG21 ILE 1 HG21 ILE 1 -8.275 -4.158 1.143 18 HG22 ILE 1 HG22 ILE 1 -8.903 -5.785 0.884 19 HG23 ILE 1 HG23 ILE 1 -8.071 -4.943 -0.423 20 HD11 ILE 1 HD11 ILE 1 -7.410 -8.301 1.668 21 HD12 ILE 1 HD12 ILE 1 -7.022 -8.997 0.095 22 HD13 ILE 1 HD13 ILE 1 -8.368 -7.868 0.251 23 H ALA 2 H ALA 2 -3.532 -5.770 0.170 24 HA ALA 2 HA ALA 2 -1.981 -5.317 2.558 25 HB1 ALA 2 HB1 ALA 2 -1.572 -7.642 3.094 26 HB2 ALA 2 HB2 ALA 2 -2.634 -8.159 1.784 27 HB3 ALA 2 HB3 ALA 2 -3.300 -7.309 3.177 28 H DHA 3 H DHA 3 -0.192 -4.629 1.696 29 HB1 DHA 3 HB1 DHA 3 0.672 -6.614 -1.311 30 HB2 DHA 3 HB2 DHA 3 2.246 -5.644 -1.566 31 H ALA 4 H ALA 4 3.293 -4.349 -0.964 32 HA ALA 4 HA ALA 4 3.550 -2.167 1.004 33 HB1 ALA 4 HB1 ALA 4 5.167 -3.985 1.428 34 HB2 ALA 4 HB2 ALA 4 5.947 -2.463 0.999 35 HB3 ALA 4 HB3 ALA 4 5.817 -3.753 -0.196 36 H SER 5 H SER 5 3.817 -0.179 0.192 37 HB2 SER 5 HB2 SER 5 5.767 -0.369 -2.958 38 HB3 SER 5 HB3 SER 5 5.786 1.392 -3.042 39 HB BB9 6 HB BB9 6 1.559 -0.426 -5.801 40 H THR 7 H THR 7 0.022 2.026 -2.301 41 HA THR 7 HA THR 7 -2.359 2.237 -4.024 42 HB THR 7 HB THR 7 -2.914 0.623 -2.322 43 HG1 THR 7 HG1 THR 7 -4.607 1.880 -1.228 44 HG21 THR 7 HG21 THR 7 -2.186 2.694 -0.248 45 HG22 THR 7 HG22 THR 7 -1.159 1.329 -0.691 46 HG23 THR 7 HG23 THR 7 -2.739 1.043 0.038 47 H DBU 8 H1 DBU 8 -3.818 4.005 -3.290 48 HB DBU 8 HB1 DBU 8 -3.175 7.935 -3.417 49 HG1 DBU 8 HG1 DBU 8 -1.435 6.121 -4.930 50 HG2 DBU 8 HG2 DBU 8 -2.317 7.482 -5.622 51 HG3 DBU 8 HG3 DBU 8 -3.067 5.888 -5.557 52 HB BB9 9 HB2 BB9 9 -5.047 8.194 1.265 53 H TS9 10 HN1 TS9 10 -4.551 3.695 0.816 54 HA TS9 10 HA TS9 10 -6.069 3.628 3.295 55 HG3 TS9 10 HG3 TS9 10 -4.885 1.580 0.446 56 HG21 TS9 10 HG21 TS9 10 -6.738 0.012 2.832 57 HG22 TS9 10 HG22 TS9 10 -6.852 1.370 3.952 58 HG23 TS9 10 HG23 TS9 10 -5.322 0.517 3.748 59 HG1 TS9 10 HG1 TS9 10 -6.851 2.994 0.634 60 HD2 TS9 10 HD2 TS9 10 -7.821 3.256 2.722 61 HD11 TS9 10 HD11 TS9 10 -7.644 0.108 0.934 62 HD12 TS9 10 HD12 TS9 10 -6.908 0.895 -0.462 63 HD13 TS9 10 HD13 TS9 10 -8.568 1.275 -0.008 64 HB BB9 11 HB BB9 11 -2.081 2.784 6.504 65 H THR 12 H THR 12 -1.085 1.583 2.228 66 HA THR 12 HA THR 12 1.550 1.106 3.442 67 HB THR 12 HB THR 12 1.800 -0.933 2.008 68 HG21 THR 12 HG21 THR 12 1.174 -1.119 4.387 69 HG22 THR 12 HG22 THR 12 0.433 -2.388 3.411 70 HG23 THR 12 HG23 THR 12 -0.528 -1.005 3.937 71 HB BB9 13 HB BB9 13 1.894 3.933 -1.242 72 HC BB9 13 HC BB9 13 4.177 2.753 -1.781 73 HB2 MH6 14 HB2 MH6 14 6.781 -0.415 -0.877 74 HB3 MH6 14 HB3 MH6 14 7.620 0.887 -1.707 75 HB BB9 15 HB BB9 15 8.946 2.898 3.708 76 H DHA 16 HN DHA 16 10.379 0.045 0.545 77 HB1 DHA 16 HB1 DHA 16 13.076 0.366 3.055 78 HB2 DHA 16 HB2 DHA 16 14.175 -0.793 2.105 79 HN1 NH2 17 HT1 DHA 16 13.811 -2.487 -0.779 80 HN2 NH2 17 HT2 DHA 16 14.355 -1.801 0.689 Start of MODEL 2 1 HC3 QUA 0 HC3 QUA 0 0.249 -1.976 -2.446 2 HC8 QUA 0 HC8 QUA 0 -4.565 -2.216 0.694 3 H16 QUA 0 H16 QUA 0 -5.572 -0.575 -1.384 4 HC71 QUA 0 HC71 QUA 0 -6.623 -2.788 -0.756 5 H13 QUA 0 H13 QUA 0 -2.384 -2.460 -4.936 6 H15 QUA 0 H15 QUA 0 0.167 -2.902 -5.242 7 HC5 QUA 0 HC5 QUA 0 -4.243 -2.840 -4.173 8 H141 QUA 0 H141 QUA 0 -0.683 -4.674 -3.792 9 H142 QUA 0 H142 QUA 0 -1.294 -4.593 -5.445 10 H143 QUA 0 H143 QUA 0 -2.419 -4.750 -4.095 11 HC6 QUA 0 HC6 QUA 0 -6.273 -3.375 -3.134 12 H ILE 1 H ILE 1 -4.371 -4.617 -0.604 13 HA ILE 1 HA ILE 1 -6.094 -3.679 1.304 14 HB ILE 1 HB ILE 1 -6.953 -5.903 2.116 15 HG12 ILE 1 HG12 ILE 1 -6.374 -6.759 -0.733 16 HG13 ILE 1 HG13 ILE 1 -5.478 -7.304 0.680 17 HG21 ILE 1 HG21 ILE 1 -8.097 -5.042 -0.534 18 HG22 ILE 1 HG22 ILE 1 -8.327 -4.157 0.973 19 HG23 ILE 1 HG23 ILE 1 -8.950 -5.797 0.811 20 HD11 ILE 1 HD11 ILE 1 -8.348 -7.867 0.000 21 HD12 ILE 1 HD12 ILE 1 -7.625 -8.233 1.567 22 HD13 ILE 1 HD13 ILE 1 -7.010 -9.012 0.109 23 H ALA 2 H ALA 2 -3.554 -5.671 0.133 24 HA ALA 2 HA ALA 2 -2.014 -5.254 2.524 25 HB1 ALA 2 HB1 ALA 2 -3.297 -7.224 3.196 26 HB2 ALA 2 HB2 ALA 2 -1.585 -7.608 3.012 27 HB3 ALA 2 HB3 ALA 2 -2.735 -8.084 1.763 28 H DHA 3 H DHA 3 -0.196 -4.615 1.695 29 HB1 DHA 3 HB1 DHA 3 0.648 -6.582 -1.330 30 HB2 DHA 3 HB2 DHA 3 2.238 -5.632 -1.568 31 H ALA 4 H ALA 4 3.296 -4.358 -0.955 32 HA ALA 4 HA ALA 4 3.582 -2.191 1.026 33 HB1 ALA 4 HB1 ALA 4 5.798 -3.853 -0.166 34 HB2 ALA 4 HB2 ALA 4 5.176 -3.991 1.478 35 HB3 ALA 4 HB3 ALA 4 5.997 -2.516 0.965 36 H SER 5 H SER 5 3.851 -0.200 0.215 37 HB2 SER 5 HB2 SER 5 5.801 -0.375 -2.932 38 HB3 SER 5 HB3 SER 5 5.801 1.384 -3.029 39 HB BB9 6 HB BB9 6 1.584 -0.470 -5.774 40 H THR 7 H THR 7 0.043 1.999 -2.282 41 HA THR 7 HA THR 7 -2.331 2.212 -4.015 42 HB THR 7 HB THR 7 -2.883 0.585 -2.316 43 HG1 THR 7 HG1 THR 7 -4.720 1.586 -1.585 44 HG21 THR 7 HG21 THR 7 -2.762 1.035 0.050 45 HG22 THR 7 HG22 THR 7 -2.179 2.673 -0.249 46 HG23 THR 7 HG23 THR 7 -1.167 1.287 -0.657 47 H DBU 8 H1 DBU 8 -3.795 3.975 -3.287 48 HB DBU 8 HB1 DBU 8 -3.135 7.905 -3.418 49 HG1 DBU 8 HG1 DBU 8 -1.403 6.024 -4.897 50 HG2 DBU 8 HG2 DBU 8 -2.181 7.450 -5.583 51 HG3 DBU 8 HG3 DBU 8 -3.026 5.903 -5.579 52 HB BB9 9 HB2 BB9 9 -5.107 8.172 1.223 53 H TS9 10 HN1 TS9 10 -4.508 3.680 0.831 54 HA TS9 10 HA TS9 10 -6.055 3.630 3.300 55 HG3 TS9 10 HG3 TS9 10 -4.458 0.477 1.751 56 HG21 TS9 10 HG21 TS9 10 -6.793 1.351 3.990 57 HG22 TS9 10 HG22 TS9 10 -5.285 0.480 3.711 58 HG23 TS9 10 HG23 TS9 10 -6.747 0.014 2.844 59 HG1 TS9 10 HG1 TS9 10 -6.907 3.020 0.694 60 HD2 TS9 10 HD2 TS9 10 -7.726 2.805 3.075 61 HD11 TS9 10 HD11 TS9 10 -8.610 1.332 0.016 62 HD12 TS9 10 HD12 TS9 10 -7.730 0.134 0.965 63 HD13 TS9 10 HD13 TS9 10 -6.956 0.908 -0.417 64 HB BB9 11 HB BB9 11 -2.062 2.774 6.499 65 H THR 12 H THR 12 -1.085 1.533 2.230 66 HA THR 12 HA THR 12 1.551 1.061 3.450 67 HB THR 12 HB THR 12 1.804 -0.969 1.997 68 HG21 THR 12 HG21 THR 12 0.434 -2.434 3.392 69 HG22 THR 12 HG22 THR 12 -0.511 -1.050 3.941 70 HG23 THR 12 HG23 THR 12 1.194 -1.182 4.373 71 HB BB9 13 HB BB9 13 1.900 3.909 -1.224 72 HC BB9 13 HC BB9 13 4.182 2.734 -1.767 73 HB2 MH6 14 HB2 MH6 14 6.822 -0.397 -0.855 74 HB3 MH6 14 HB3 MH6 14 7.643 0.911 -1.697 75 HB BB9 15 HB BB9 15 8.967 2.987 3.696 76 H DHA 16 HN DHA 16 10.399 0.139 0.512 77 HB1 DHA 16 HB1 DHA 16 13.190 0.503 2.911 78 HB2 DHA 16 HB2 DHA 16 14.265 -0.664 1.936 79 HN1 NH2 17 HT1 DHA 16 13.709 -2.415 -0.980 80 HN2 NH2 17 HT2 DHA 16 14.372 -1.744 0.438 Start of MODEL 3 1 HC3 QUA 0 HC3 QUA 0 0.272 -1.879 -2.422 2 HC8 QUA 0 HC8 QUA 0 -4.551 -2.322 0.683 3 H16 QUA 0 H16 QUA 0 -4.638 -0.145 -0.801 4 HC71 QUA 0 HC71 QUA 0 -6.587 -2.904 -0.797 5 H13 QUA 0 H13 QUA 0 -2.337 -2.376 -4.937 6 H15 QUA 0 H15 QUA 0 0.324 -2.744 -5.036 7 HC5 QUA 0 HC5 QUA 0 -4.184 -2.811 -4.196 8 H141 QUA 0 H141 QUA 0 -2.289 -4.684 -4.126 9 H142 QUA 0 H142 QUA 0 -0.552 -4.551 -3.848 10 H143 QUA 0 H143 QUA 0 -1.193 -4.461 -5.489 11 HC6 QUA 0 HC6 QUA 0 -6.207 -3.422 -3.186 12 H ILE 1 H ILE 1 -4.295 -4.686 -0.671 13 HA ILE 1 HA ILE 1 -6.082 -3.842 1.235 14 HB ILE 1 HB ILE 1 -6.788 -6.159 1.997 15 HG12 ILE 1 HG12 ILE 1 -6.330 -6.854 -0.912 16 HG13 ILE 1 HG13 ILE 1 -5.264 -7.363 0.392 17 HG21 ILE 1 HG21 ILE 1 -8.302 -4.454 1.033 18 HG22 ILE 1 HG22 ILE 1 -8.817 -6.107 0.701 19 HG23 ILE 1 HG23 ILE 1 -8.031 -5.158 -0.561 20 HD11 ILE 1 HD11 ILE 1 -8.138 -8.136 -0.023 21 HD12 ILE 1 HD12 ILE 1 -7.212 -8.519 1.427 22 HD13 ILE 1 HD13 ILE 1 -6.714 -9.170 -0.135 23 H ALA 2 H ALA 2 -3.569 -6.002 0.132 24 HA ALA 2 HA ALA 2 -2.009 -5.407 2.503 25 HB1 ALA 2 HB1 ALA 2 -3.263 -7.405 3.172 26 HB2 ALA 2 HB2 ALA 2 -1.535 -7.733 3.041 27 HB3 ALA 2 HB3 ALA 2 -2.634 -8.266 1.767 28 H DHA 3 H DHA 3 -0.251 -4.673 1.627 29 HB1 DHA 3 HB1 DHA 3 0.617 -6.601 -1.409 30 HB2 DHA 3 HB2 DHA 3 2.183 -5.616 -1.656 31 H ALA 4 H ALA 4 3.220 -4.322 -1.037 32 HA ALA 4 HA ALA 4 3.481 -2.183 0.975 33 HB1 ALA 4 HB1 ALA 4 5.072 -3.976 1.459 34 HB2 ALA 4 HB2 ALA 4 5.899 -2.500 0.959 35 HB3 ALA 4 HB3 ALA 4 5.724 -3.840 -0.174 36 H SER 5 H SER 5 3.836 -0.191 0.198 37 HB2 SER 5 HB2 SER 5 5.786 -0.361 -2.944 38 HB3 SER 5 HB3 SER 5 5.810 1.401 -3.013 39 HB BB9 6 HB BB9 6 1.607 -0.355 -5.832 40 H THR 7 H THR 7 0.019 1.987 -2.276 41 HA THR 7 HA THR 7 -2.387 2.119 -3.977 42 HB THR 7 HB THR 7 -2.873 0.534 -2.227 43 HG1 THR 7 HG1 THR 7 -4.374 2.418 -2.772 44 HG21 THR 7 HG21 THR 7 -1.129 1.300 -0.631 45 HG22 THR 7 HG22 THR 7 -2.700 1.040 0.125 46 HG23 THR 7 HG23 THR 7 -2.152 2.679 -0.227 47 H DBU 8 H1 DBU 8 -3.877 3.865 -3.294 48 HB DBU 8 HB1 DBU 8 -3.337 7.797 -3.594 49 HG1 DBU 8 HG1 DBU 8 -2.475 7.271 -5.779 50 HG2 DBU 8 HG2 DBU 8 -3.239 5.686 -5.659 51 HG3 DBU 8 HG3 DBU 8 -1.599 5.921 -5.056 52 HB BB9 9 HB2 BB9 9 -5.116 8.219 1.115 53 H TS9 10 HN1 TS9 10 -4.565 3.708 0.844 54 HA TS9 10 HA TS9 10 -5.989 3.739 3.379 55 HG3 TS9 10 HG3 TS9 10 -3.953 1.715 1.565 56 HG21 TS9 10 HG21 TS9 10 -6.555 0.079 3.151 57 HG22 TS9 10 HG22 TS9 10 -6.628 1.482 4.215 58 HG23 TS9 10 HG23 TS9 10 -5.092 0.659 3.942 59 HG1 TS9 10 HG1 TS9 10 -6.899 2.939 0.824 60 HD2 TS9 10 HD2 TS9 10 -8.674 3.133 2.052 61 HD11 TS9 10 HD11 TS9 10 -6.961 0.776 -0.148 62 HD12 TS9 10 HD12 TS9 10 -8.601 1.144 0.384 63 HD13 TS9 10 HD13 TS9 10 -7.591 0.053 1.332 64 HB BB9 11 HB BB9 11 -1.838 3.249 6.451 65 H THR 12 H THR 12 -1.091 1.521 2.309 66 HA THR 12 HA THR 12 1.584 1.087 3.466 67 HB THR 12 HB THR 12 1.781 -0.960 2.048 68 HG21 THR 12 HG21 THR 12 1.177 -1.175 4.404 69 HG22 THR 12 HG22 THR 12 0.322 -2.376 3.437 70 HG23 THR 12 HG23 THR 12 -0.524 -0.936 4.004 71 HB BB9 13 HB BB9 13 1.887 3.904 -1.233 72 HC BB9 13 HC BB9 13 4.184 2.752 -1.756 73 HB2 MH6 14 HB2 MH6 14 6.776 -0.426 -0.850 74 HB3 MH6 14 HB3 MH6 14 7.634 0.872 -1.670 75 HB BB9 15 HB BB9 15 8.932 2.895 3.750 76 H DHA 16 HN DHA 16 10.382 0.082 0.541 77 HB1 DHA 16 HB1 DHA 16 13.028 0.173 3.120 78 HB2 DHA 16 HB2 DHA 16 14.162 -0.886 2.091 79 HN1 NH2 17 HT1 DHA 16 13.809 -2.261 -1.051 80 HN2 NH2 17 HT2 DHA 16 14.370 -1.777 0.483 Start of MODEL 4 1 HC3 QUA 0 HC3 QUA 0 0.296 -1.991 -2.392 2 HC8 QUA 0 HC8 QUA 0 -4.554 -2.265 0.689 3 H16 QUA 0 H16 QUA 0 -5.222 -0.504 -1.439 4 HC71 QUA 0 HC71 QUA 0 -6.583 -2.888 -0.781 5 H13 QUA 0 H13 QUA 0 -2.292 -2.525 -4.912 6 H15 QUA 0 H15 QUA 0 -0.412 -1.876 -5.618 7 HC5 QUA 0 HC5 QUA 0 -4.159 -2.927 -4.169 8 H141 QUA 0 H141 QUA 0 -0.589 -4.712 -3.725 9 H142 QUA 0 H142 QUA 0 -1.170 -4.649 -5.389 10 H143 QUA 0 H143 QUA 0 -2.318 -4.808 -4.060 11 HC6 QUA 0 HC6 QUA 0 -6.194 -3.483 -3.151 12 H ILE 1 H ILE 1 -4.305 -4.686 -0.606 13 HA ILE 1 HA ILE 1 -6.077 -3.763 1.291 14 HB ILE 1 HB ILE 1 -6.704 -6.090 2.149 15 HG12 ILE 1 HG12 ILE 1 -6.395 -6.827 -0.767 16 HG13 ILE 1 HG13 ILE 1 -5.214 -7.260 0.464 17 HG21 ILE 1 HG21 ILE 1 -8.321 -4.473 1.298 18 HG22 ILE 1 HG22 ILE 1 -8.772 -6.117 0.849 19 HG23 ILE 1 HG23 ILE 1 -8.040 -5.047 -0.346 20 HD11 ILE 1 HD11 ILE 1 -6.955 -8.520 1.652 21 HD12 ILE 1 HD12 ILE 1 -6.677 -9.118 0.017 22 HD13 ILE 1 HD13 ILE 1 -8.093 -8.127 0.364 23 H ALA 2 H ALA 2 -3.500 -5.828 0.211 24 HA ALA 2 HA ALA 2 -1.929 -5.169 2.540 25 HB1 ALA 2 HB1 ALA 2 -1.442 -7.467 3.184 26 HB2 ALA 2 HB2 ALA 2 -2.572 -8.061 1.968 27 HB3 ALA 2 HB3 ALA 2 -3.165 -7.126 3.341 28 H DHA 3 H DHA 3 -0.125 -4.555 1.675 29 HB1 DHA 3 HB1 DHA 3 0.719 -6.646 -1.264 30 HB2 DHA 3 HB2 DHA 3 2.304 -5.699 -1.549 31 H ALA 4 H ALA 4 3.358 -4.394 -0.990 32 HA ALA 4 HA ALA 4 3.684 -2.212 0.972 33 HB1 ALA 4 HB1 ALA 4 5.858 -3.836 -0.347 34 HB2 ALA 4 HB2 ALA 4 5.324 -3.990 1.327 35 HB3 ALA 4 HB3 ALA 4 6.100 -2.502 0.782 36 H SER 5 H SER 5 3.807 -0.219 0.167 37 HB2 SER 5 HB2 SER 5 5.749 -0.309 -3.001 38 HB3 SER 5 HB3 SER 5 5.748 1.454 -3.036 39 HB BB9 6 HB BB9 6 1.513 -0.377 -5.806 40 H THR 7 H THR 7 0.006 2.062 -2.283 41 HA THR 7 HA THR 7 -2.375 2.315 -3.996 42 HB THR 7 HB THR 7 -2.946 0.633 -2.366 43 HG1 THR 7 HG1 THR 7 -4.789 1.589 -1.693 44 HG21 THR 7 HG21 THR 7 -1.201 1.284 -0.691 45 HG22 THR 7 HG22 THR 7 -2.785 0.945 0.005 46 HG23 THR 7 HG23 THR 7 -2.250 2.613 -0.196 47 H DBU 8 H1 DBU 8 -3.753 4.106 -3.420 48 HB DBU 8 HB1 DBU 8 -3.083 8.009 -3.387 49 HG1 DBU 8 HG1 DBU 8 -1.360 6.155 -4.893 50 HG2 DBU 8 HG2 DBU 8 -2.154 7.577 -5.567 51 HG3 DBU 8 HG3 DBU 8 -2.983 6.021 -5.569 52 HB BB9 9 HB2 BB9 9 -5.042 8.231 1.261 53 H TS9 10 HN1 TS9 10 -4.579 3.735 0.766 54 HA TS9 10 HA TS9 10 -6.101 3.636 3.237 55 HG3 TS9 10 HG3 TS9 10 -5.044 1.506 0.312 56 HG21 TS9 10 HG21 TS9 10 -6.717 1.312 3.934 57 HG22 TS9 10 HG22 TS9 10 -5.185 0.496 3.617 58 HG23 TS9 10 HG23 TS9 10 -6.645 -0.009 2.770 59 HG1 TS9 10 HG1 TS9 10 -6.936 2.993 0.636 60 HD2 TS9 10 HD2 TS9 10 -8.926 1.945 2.008 61 HD11 TS9 10 HD11 TS9 10 -6.923 0.891 -0.482 62 HD12 TS9 10 HD12 TS9 10 -8.586 1.229 -0.007 63 HD13 TS9 10 HD13 TS9 10 -7.624 0.074 0.914 64 HB BB9 11 HB BB9 11 -2.103 2.915 6.467 65 H THR 12 H THR 12 -1.130 1.525 2.243 66 HA THR 12 HA THR 12 1.518 1.116 3.462 67 HB THR 12 HB THR 12 1.791 -0.936 2.052 68 HG21 THR 12 HG21 THR 12 1.161 -1.108 4.428 69 HG22 THR 12 HG22 THR 12 0.432 -2.391 3.463 70 HG23 THR 12 HG23 THR 12 -0.541 -1.012 3.975 71 HB BB9 13 HB BB9 13 1.830 3.880 -1.266 72 HC BB9 13 HC BB9 13 4.161 2.761 -1.742 73 HB2 MH6 14 HB2 MH6 14 6.780 -0.403 -0.931 74 HB3 MH6 14 HB3 MH6 14 7.593 0.939 -1.722 75 HB BB9 15 HB BB9 15 8.886 2.755 3.784 76 H DHA 16 HN DHA 16 10.322 0.018 0.507 77 HB1 DHA 16 HB1 DHA 16 13.218 0.569 2.736 78 HB2 DHA 16 HB2 DHA 16 14.273 -0.628 1.773 79 HN1 NH2 17 HT1 DHA 16 13.603 -2.584 -0.985 80 HN2 NH2 17 HT2 DHA 16 14.326 -1.800 0.343 Start of MODEL 5 1 HC3 QUA 0 HC3 QUA 0 0.282 -1.936 -2.408 2 HC8 QUA 0 HC8 QUA 0 -4.554 -2.233 0.691 3 H16 QUA 0 H16 QUA 0 -5.105 -0.375 -1.374 4 HC71 QUA 0 HC71 QUA 0 -6.591 -2.831 -0.774 5 H13 QUA 0 H13 QUA 0 -2.318 -2.407 -4.926 6 H15 QUA 0 H15 QUA 0 0.160 -2.798 -5.345 7 HC5 QUA 0 HC5 QUA 0 -4.189 -2.806 -4.179 8 H141 QUA 0 H141 QUA 0 -0.638 -4.634 -3.777 9 H142 QUA 0 H142 QUA 0 -1.219 -4.537 -5.439 10 H143 QUA 0 H143 QUA 0 -2.369 -4.704 -4.112 11 HC6 QUA 0 HC6 QUA 0 -6.222 -3.373 -3.159 12 H ILE 1 H ILE 1 -4.307 -4.626 -0.648 13 HA ILE 1 HA ILE 1 -6.066 -3.747 1.277 14 HB ILE 1 HB ILE 1 -6.702 -6.101 2.075 15 HG12 ILE 1 HG12 ILE 1 -6.481 -6.729 -0.874 16 HG13 ILE 1 HG13 ILE 1 -5.266 -7.217 0.302 17 HG21 ILE 1 HG21 ILE 1 -8.084 -4.971 -0.356 18 HG22 ILE 1 HG22 ILE 1 -8.298 -4.408 1.302 19 HG23 ILE 1 HG23 ILE 1 -8.801 -6.037 0.853 20 HD11 ILE 1 HD11 ILE 1 -6.760 -9.047 -0.159 21 HD12 ILE 1 HD12 ILE 1 -8.155 -8.055 0.262 22 HD13 ILE 1 HD13 ILE 1 -6.984 -8.503 1.503 23 H ALA 2 H ALA 2 -3.553 -5.905 0.166 24 HA ALA 2 HA ALA 2 -1.973 -5.305 2.519 25 HB1 ALA 2 HB1 ALA 2 -2.631 -8.170 1.839 26 HB2 ALA 2 HB2 ALA 2 -3.253 -7.277 3.227 27 HB3 ALA 2 HB3 ALA 2 -1.528 -7.624 3.102 28 H DHA 3 H DHA 3 -0.187 -4.635 1.648 29 HB1 DHA 3 HB1 DHA 3 0.665 -6.640 -1.349 30 HB2 DHA 3 HB2 DHA 3 2.241 -5.672 -1.611 31 H ALA 4 H ALA 4 3.281 -4.361 -1.028 32 HA ALA 4 HA ALA 4 3.570 -2.207 0.966 33 HB1 ALA 4 HB1 ALA 4 5.776 -3.877 -0.234 34 HB2 ALA 4 HB2 ALA 4 5.175 -3.983 1.421 35 HB3 ALA 4 HB3 ALA 4 5.994 -2.521 0.873 36 H SER 5 H SER 5 3.808 -0.217 0.170 37 HB2 SER 5 HB2 SER 5 5.795 -0.360 -2.959 38 HB3 SER 5 HB3 SER 5 5.804 1.401 -3.031 39 HB BB9 6 HB BB9 6 1.614 -0.383 -5.848 40 H THR 7 H THR 7 0.026 2.000 -2.321 41 HA THR 7 HA THR 7 -2.350 2.180 -4.057 42 HB THR 7 HB THR 7 -2.878 0.556 -2.351 43 HG1 THR 7 HG1 THR 7 -4.630 1.827 -2.753 44 HG21 THR 7 HG21 THR 7 -1.168 1.282 -0.701 45 HG22 THR 7 HG22 THR 7 -2.758 1.018 0.013 46 HG23 THR 7 HG23 THR 7 -2.192 2.659 -0.295 47 H DBU 8 H1 DBU 8 -3.880 3.891 -3.191 48 HB DBU 8 HB1 DBU 8 -3.273 7.834 -3.500 49 HG1 DBU 8 HG1 DBU 8 -1.531 5.923 -4.936 50 HG2 DBU 8 HG2 DBU 8 -2.313 7.334 -5.650 51 HG3 DBU 8 HG3 DBU 8 -3.157 5.786 -5.609 52 HB BB9 9 HB2 BB9 9 -5.223 8.212 1.141 53 H TS9 10 HN1 TS9 10 -4.514 3.727 0.897 54 HA TS9 10 HA TS9 10 -6.003 3.725 3.403 55 HG3 TS9 10 HG3 TS9 10 -4.297 0.634 2.010 56 HG21 TS9 10 HG21 TS9 10 -5.232 0.666 3.961 57 HG22 TS9 10 HG22 TS9 10 -6.639 0.083 3.077 58 HG23 TS9 10 HG23 TS9 10 -6.784 1.483 4.138 59 HG1 TS9 10 HG1 TS9 10 -6.847 2.993 0.775 60 HD2 TS9 10 HD2 TS9 10 -8.445 3.444 2.076 61 HD11 TS9 10 HD11 TS9 10 -6.957 0.861 -0.235 62 HD12 TS9 10 HD12 TS9 10 -8.599 1.251 0.277 63 HD13 TS9 10 HD13 TS9 10 -7.626 0.123 1.220 64 HB BB9 11 HB BB9 11 -1.884 3.086 6.491 65 H THR 12 H THR 12 -1.087 1.528 2.289 66 HA THR 12 HA THR 12 1.582 1.087 3.453 67 HB THR 12 HB THR 12 1.793 -0.969 2.053 68 HG21 THR 12 HG21 THR 12 0.378 -2.389 3.455 69 HG22 THR 12 HG22 THR 12 -0.545 -0.979 3.972 70 HG23 THR 12 HG23 THR 12 1.153 -1.137 4.425 71 HB BB9 13 HB BB9 13 1.850 3.853 -1.282 72 HC BB9 13 HC BB9 13 4.182 2.742 -1.761 73 HB2 MH6 14 HB2 MH6 14 6.799 -0.419 -0.877 74 HB3 MH6 14 HB3 MH6 14 7.631 0.902 -1.687 75 HB BB9 15 HB BB9 15 8.887 2.859 3.777 76 H DHA 16 HN DHA 16 10.377 0.089 0.550 77 HB1 DHA 16 HB1 DHA 16 13.060 0.272 3.092 78 HB2 DHA 16 HB2 DHA 16 14.170 -0.842 2.094 79 HN1 NH2 17 HT1 DHA 16 13.745 -2.380 -0.962 80 HN2 NH2 17 HT2 DHA 16 14.340 -1.819 0.532 Start of MODEL 6 1 HC3 QUA 0 HC3 QUA 0 0.266 -1.958 -2.415 2 HC8 QUA 0 HC8 QUA 0 -4.594 -2.284 0.648 3 H16 QUA 0 H16 QUA 0 -6.015 -0.814 -1.151 4 HC71 QUA 0 HC71 QUA 0 -6.615 -2.887 -0.836 5 H13 QUA 0 H13 QUA 0 -2.317 -2.423 -4.951 6 H15 QUA 0 H15 QUA 0 0.382 -2.886 -4.845 7 HC5 QUA 0 HC5 QUA 0 -4.188 -2.838 -4.221 8 H141 QUA 0 H141 QUA 0 -0.679 -4.670 -3.782 9 H142 QUA 0 H142 QUA 0 -1.197 -4.556 -5.463 10 H143 QUA 0 H143 QUA 0 -2.396 -4.722 -4.180 11 HC6 QUA 0 HC6 QUA 0 -6.226 -3.417 -3.220 12 H ILE 1 H ILE 1 -4.324 -4.670 -0.695 13 HA ILE 1 HA ILE 1 -6.109 -3.811 1.212 14 HB ILE 1 HB ILE 1 -6.802 -6.128 1.992 15 HG12 ILE 1 HG12 ILE 1 -6.354 -6.838 -0.915 16 HG13 ILE 1 HG13 ILE 1 -5.269 -7.323 0.383 17 HG21 ILE 1 HG21 ILE 1 -8.350 -4.466 1.059 18 HG22 ILE 1 HG22 ILE 1 -8.825 -6.114 0.648 19 HG23 ILE 1 HG23 ILE 1 -8.038 -5.096 -0.558 20 HD11 ILE 1 HD11 ILE 1 -7.146 -8.528 1.441 21 HD12 ILE 1 HD12 ILE 1 -6.728 -9.140 -0.159 22 HD13 ILE 1 HD13 ILE 1 -8.150 -8.118 0.050 23 H ALA 2 H ALA 2 -3.514 -5.809 0.080 24 HA ALA 2 HA ALA 2 -1.976 -5.254 2.452 25 HB1 ALA 2 HB1 ALA 2 -1.491 -7.587 3.003 26 HB2 ALA 2 HB2 ALA 2 -2.643 -8.118 1.777 27 HB3 ALA 2 HB3 ALA 2 -3.207 -7.227 3.190 28 H DHA 3 H DHA 3 -0.152 -4.626 1.639 29 HB1 DHA 3 HB1 DHA 3 0.744 -6.641 -1.338 30 HB2 DHA 3 HB2 DHA 3 2.330 -5.685 -1.571 31 H ALA 4 H ALA 4 3.383 -4.409 -0.952 32 HA ALA 4 HA ALA 4 3.631 -2.218 1.009 33 HB1 ALA 4 HB1 ALA 4 5.275 -3.943 1.466 34 HB2 ALA 4 HB2 ALA 4 6.071 -2.491 0.859 35 HB3 ALA 4 HB3 ALA 4 5.837 -3.879 -0.204 36 H SER 5 H SER 5 3.825 -0.223 0.202 37 HB2 SER 5 HB2 SER 5 5.774 -0.350 -2.951 38 HB3 SER 5 HB3 SER 5 5.755 1.411 -3.027 39 HB BB9 6 HB BB9 6 1.559 -0.472 -5.784 40 H THR 7 H THR 7 -0.005 1.966 -2.284 41 HA THR 7 HA THR 7 -2.363 2.196 -4.036 42 HB THR 7 HB THR 7 -2.945 0.559 -2.358 43 HG1 THR 7 HG1 THR 7 -4.373 2.435 -1.112 44 HG21 THR 7 HG21 THR 7 -2.276 2.617 -0.255 45 HG22 THR 7 HG22 THR 7 -1.227 1.268 -0.688 46 HG23 THR 7 HG23 THR 7 -2.818 0.959 0.004 47 H DBU 8 H1 DBU 8 -3.837 3.954 -3.279 48 HB DBU 8 HB1 DBU 8 -3.143 7.874 -3.476 49 HG1 DBU 8 HG1 DBU 8 -1.443 5.957 -4.941 50 HG2 DBU 8 HG2 DBU 8 -2.223 7.373 -5.645 51 HG3 DBU 8 HG3 DBU 8 -3.076 5.830 -5.600 52 HB BB9 9 HB2 BB9 9 -5.062 8.251 1.176 53 H TS9 10 HN1 TS9 10 -4.577 3.735 0.865 54 HA TS9 10 HA TS9 10 -5.991 3.761 3.405 55 HG3 TS9 10 HG3 TS9 10 -5.092 1.349 0.578 56 HG21 TS9 10 HG21 TS9 10 -6.528 0.082 3.152 57 HG22 TS9 10 HG22 TS9 10 -6.663 1.483 4.214 58 HG23 TS9 10 HG23 TS9 10 -5.100 0.702 3.975 59 HG1 TS9 10 HG1 TS9 10 -6.895 2.954 0.829 60 HD2 TS9 10 HD2 TS9 10 -8.876 2.774 2.030 61 HD11 TS9 10 HD11 TS9 10 -7.673 0.099 1.395 62 HD12 TS9 10 HD12 TS9 10 -6.966 0.749 -0.084 63 HD13 TS9 10 HD13 TS9 10 -8.604 1.199 0.380 64 HB BB9 11 HB BB9 11 -1.828 3.258 6.464 65 H THR 12 H THR 12 -1.131 1.469 2.340 66 HA THR 12 HA THR 12 1.560 1.043 3.465 67 HB THR 12 HB THR 12 1.741 -1.010 2.067 68 HG21 THR 12 HG21 THR 12 1.087 -1.183 4.429 69 HG22 THR 12 HG22 THR 12 0.293 -2.417 3.451 70 HG23 THR 12 HG23 THR 12 -0.606 -0.992 3.973 71 HB BB9 13 HB BB9 13 1.803 3.826 -1.265 72 HC BB9 13 HC BB9 13 4.141 2.731 -1.748 73 HB2 MH6 14 HB2 MH6 14 6.806 -0.389 -0.883 74 HB3 MH6 14 HB3 MH6 14 7.602 0.949 -1.700 75 HB BB9 15 HB BB9 15 8.889 2.877 3.760 76 H DHA 16 HN DHA 16 10.392 0.153 0.518 77 HB1 DHA 16 HB1 DHA 16 13.119 0.546 2.984 78 HB2 DHA 16 HB2 DHA 16 14.249 -0.545 1.991 79 HN1 NH2 17 HT1 DHA 16 13.905 -2.203 -0.916 80 HN2 NH2 17 HT2 DHA 16 14.447 -1.519 0.553 Start of MODEL 7 1 HC3 QUA 0 HC3 QUA 0 0.280 -1.944 -2.383 2 HC8 QUA 0 HC8 QUA 0 -4.552 -2.266 0.722 3 H16 QUA 0 H16 QUA 0 -4.755 -0.211 -1.080 4 HC71 QUA 0 HC71 QUA 0 -6.590 -2.864 -0.746 5 H13 QUA 0 H13 QUA 0 -2.310 -2.399 -4.900 6 H15 QUA 0 H15 QUA 0 -0.305 -2.123 -5.687 7 HC5 QUA 0 HC5 QUA 0 -4.186 -2.832 -4.149 8 H141 QUA 0 H141 QUA 0 -0.709 -4.682 -3.745 9 H142 QUA 0 H142 QUA 0 -1.259 -4.559 -5.416 10 H143 QUA 0 H143 QUA 0 -2.435 -4.698 -4.109 11 HC6 QUA 0 HC6 QUA 0 -6.218 -3.406 -3.130 12 H ILE 1 H ILE 1 -4.303 -4.655 -0.610 13 HA ILE 1 HA ILE 1 -6.054 -3.781 1.305 14 HB ILE 1 HB ILE 1 -6.869 -6.026 2.083 15 HG12 ILE 1 HG12 ILE 1 -6.250 -6.855 -0.763 16 HG13 ILE 1 HG13 ILE 1 -5.336 -7.377 0.647 17 HG21 ILE 1 HG21 ILE 1 -8.846 -5.979 0.721 18 HG22 ILE 1 HG22 ILE 1 -7.985 -5.147 -0.574 19 HG23 ILE 1 HG23 ILE 1 -8.287 -4.323 0.956 20 HD11 ILE 1 HD11 ILE 1 -6.817 -9.127 0.069 21 HD12 ILE 1 HD12 ILE 1 -8.187 -8.024 -0.036 22 HD13 ILE 1 HD13 ILE 1 -7.456 -8.374 1.531 23 H ALA 2 H ALA 2 -3.524 -5.831 0.139 24 HA ALA 2 HA ALA 2 -1.964 -5.322 2.511 25 HB1 ALA 2 HB1 ALA 2 -3.197 -7.302 3.216 26 HB2 ALA 2 HB2 ALA 2 -1.487 -7.675 2.999 27 HB3 ALA 2 HB3 ALA 2 -2.658 -8.163 1.775 28 H DHA 3 H DHA 3 -0.160 -4.651 1.671 29 HB1 DHA 3 HB1 DHA 3 0.718 -6.639 -1.330 30 HB2 DHA 3 HB2 DHA 3 2.295 -5.672 -1.576 31 H ALA 4 H ALA 4 3.339 -4.375 -0.973 32 HA ALA 4 HA ALA 4 3.593 -2.194 0.998 33 HB1 ALA 4 HB1 ALA 4 5.219 -3.976 1.432 34 HB2 ALA 4 HB2 ALA 4 6.008 -2.478 0.936 35 HB3 ALA 4 HB3 ALA 4 5.835 -3.807 -0.212 36 H SER 5 H SER 5 3.810 -0.205 0.190 37 HB2 SER 5 HB2 SER 5 5.767 -0.350 -2.969 38 HB3 SER 5 HB3 SER 5 5.775 1.412 -3.032 39 HB BB9 6 HB BB9 6 1.546 -0.454 -5.783 40 H THR 7 H THR 7 0.030 2.088 -2.333 41 HA THR 7 HA THR 7 -2.329 2.304 -4.080 42 HB THR 7 HB THR 7 -2.925 0.668 -2.417 43 HG1 THR 7 HG1 THR 7 -4.779 1.665 -2.335 44 HG21 THR 7 HG21 THR 7 -2.200 2.700 -0.303 45 HG22 THR 7 HG22 THR 7 -1.205 1.311 -0.738 46 HG23 THR 7 HG23 THR 7 -2.806 1.065 -0.043 47 H DBU 8 H1 DBU 8 -3.811 4.051 -3.322 48 HB DBU 8 HB1 DBU 8 -3.161 7.987 -3.408 49 HG1 DBU 8 HG1 DBU 8 -3.001 5.985 -5.579 50 HG2 DBU 8 HG2 DBU 8 -1.387 6.166 -4.890 51 HG3 DBU 8 HG3 DBU 8 -2.213 7.563 -5.580 52 HB BB9 9 HB2 BB9 9 -5.210 8.194 1.200 53 H TS9 10 HN1 TS9 10 -4.554 3.706 0.799 54 HA TS9 10 HA TS9 10 -6.060 3.634 3.288 55 HG3 TS9 10 HG3 TS9 10 -4.472 0.452 1.628 56 HG21 TS9 10 HG21 TS9 10 -5.078 0.481 3.667 57 HG22 TS9 10 HG22 TS9 10 -6.587 -0.021 2.910 58 HG23 TS9 10 HG23 TS9 10 -6.581 1.308 4.070 59 HG1 TS9 10 HG1 TS9 10 -6.992 2.947 0.764 60 HD2 TS9 10 HD2 TS9 10 -8.982 2.369 1.995 61 HD11 TS9 10 HD11 TS9 10 -7.635 0.023 1.085 62 HD12 TS9 10 HD12 TS9 10 -6.992 0.834 -0.342 63 HD13 TS9 10 HD13 TS9 10 -8.639 1.164 0.193 64 HB BB9 11 HB BB9 11 -2.004 3.025 6.463 65 H THR 12 H THR 12 -1.097 1.513 2.271 66 HA THR 12 HA THR 12 1.562 1.109 3.473 67 HB THR 12 HB THR 12 1.812 -0.943 2.055 68 HG21 THR 12 HG21 THR 12 1.199 -1.098 4.442 69 HG22 THR 12 HG22 THR 12 0.476 -2.391 3.485 70 HG23 THR 12 HG23 THR 12 -0.505 -1.017 3.994 71 HB BB9 13 HB BB9 13 1.855 3.877 -1.256 72 HC BB9 13 HC BB9 13 4.179 2.748 -1.751 73 HB2 MH6 14 HB2 MH6 14 6.793 -0.418 -0.897 74 HB3 MH6 14 HB3 MH6 14 7.615 0.907 -1.708 75 HB BB9 15 HB BB9 15 8.942 2.787 3.752 76 H DHA 16 HN DHA 16 10.378 0.049 0.491 77 HB1 DHA 16 HB1 DHA 16 13.217 0.608 2.787 78 HB2 DHA 16 HB2 DHA 16 14.292 -0.574 1.839 79 HN1 NH2 17 HT1 DHA 16 13.782 -2.504 -0.870 80 HN2 NH2 17 HT2 DHA 16 14.407 -1.684 0.493 Start of MODEL 8 1 HC3 QUA 0 HC3 QUA 0 0.338 -2.035 -2.393 2 HC8 QUA 0 HC8 QUA 0 -4.563 -2.226 0.615 3 H16 QUA 0 H16 QUA 0 -6.061 -0.862 -1.119 4 HC71 QUA 0 HC71 QUA 0 -6.567 -2.891 -0.868 5 H13 QUA 0 H13 QUA 0 -2.208 -2.616 -4.943 6 H15 QUA 0 H15 QUA 0 0.554 -2.863 -4.376 7 HC5 QUA 0 HC5 QUA 0 -4.094 -2.990 -4.220 8 H141 QUA 0 H141 QUA 0 -2.273 -4.878 -4.031 9 H142 QUA 0 H142 QUA 0 -0.549 -4.792 -3.673 10 H143 QUA 0 H143 QUA 0 -1.104 -4.765 -5.347 11 HC6 QUA 0 HC6 QUA 0 -6.147 -3.525 -3.221 12 H ILE 1 H ILE 1 -4.290 -4.687 -0.649 13 HA ILE 1 HA ILE 1 -6.017 -3.709 1.249 14 HB ILE 1 HB ILE 1 -6.732 -5.988 2.143 15 HG12 ILE 1 HG12 ILE 1 -6.452 -6.806 -0.754 16 HG13 ILE 1 HG13 ILE 1 -5.279 -7.246 0.481 17 HG21 ILE 1 HG21 ILE 1 -8.276 -4.315 1.217 18 HG22 ILE 1 HG22 ILE 1 -8.802 -5.963 0.871 19 HG23 ILE 1 HG23 ILE 1 -8.036 -4.998 -0.392 20 HD11 ILE 1 HD11 ILE 1 -8.174 -8.043 0.363 21 HD12 ILE 1 HD12 ILE 1 -7.102 -8.378 1.723 22 HD13 ILE 1 HD13 ILE 1 -6.765 -9.079 0.139 23 H ALA 2 H ALA 2 -3.584 -5.991 0.205 24 HA ALA 2 HA ALA 2 -1.970 -5.321 2.530 25 HB1 ALA 2 HB1 ALA 2 -1.468 -7.662 3.056 26 HB2 ALA 2 HB2 ALA 2 -2.646 -8.183 1.850 27 HB3 ALA 2 HB3 ALA 2 -3.179 -7.298 3.281 28 H DHA 3 H DHA 3 -0.173 -4.663 1.690 29 HB1 DHA 3 HB1 DHA 3 0.720 -6.671 -1.294 30 HB2 DHA 3 HB2 DHA 3 2.286 -5.687 -1.551 31 H ALA 4 H ALA 4 3.314 -4.371 -0.959 32 HA ALA 4 HA ALA 4 3.545 -2.175 0.998 33 HB1 ALA 4 HB1 ALA 4 5.957 -2.445 0.964 34 HB2 ALA 4 HB2 ALA 4 5.813 -3.768 -0.192 35 HB3 ALA 4 HB3 ALA 4 5.182 -3.954 1.445 36 H SER 5 H SER 5 3.778 -0.187 0.182 37 HB2 SER 5 HB2 SER 5 5.739 -0.354 -2.972 38 HB3 SER 5 HB3 SER 5 5.756 1.408 -3.039 39 HB BB9 6 HB BB9 6 1.521 -0.430 -5.799 40 H THR 7 H THR 7 -0.001 2.052 -2.311 41 HA THR 7 HA THR 7 -2.366 2.298 -4.049 42 HB THR 7 HB THR 7 -2.951 0.651 -2.389 43 HG1 THR 7 HG1 THR 7 -4.782 1.647 -1.678 44 HG21 THR 7 HG21 THR 7 -2.216 2.676 -0.273 45 HG22 THR 7 HG22 THR 7 -1.220 1.291 -0.719 46 HG23 THR 7 HG23 THR 7 -2.817 1.038 -0.014 47 H DBU 8 H1 DBU 8 -3.844 4.045 -3.244 48 HB DBU 8 HB1 DBU 8 -3.170 7.976 -3.379 49 HG1 DBU 8 HG1 DBU 8 -1.462 6.103 -4.889 50 HG2 DBU 8 HG2 DBU 8 -2.251 7.531 -5.560 51 HG3 DBU 8 HG3 DBU 8 -3.093 5.982 -5.548 52 HB BB9 9 HB2 BB9 9 -5.063 8.254 1.285 53 H TS9 10 HN1 TS9 10 -4.594 3.751 0.855 54 HA TS9 10 HA TS9 10 -6.051 3.704 3.369 55 HG3 TS9 10 HG3 TS9 10 -3.995 1.723 1.532 56 HG21 TS9 10 HG21 TS9 10 -6.629 0.050 2.988 57 HG22 TS9 10 HG22 TS9 10 -6.778 1.424 4.082 58 HG23 TS9 10 HG23 TS9 10 -5.219 0.630 3.868 59 HG1 TS9 10 HG1 TS9 10 -6.886 2.972 0.717 60 HD2 TS9 10 HD2 TS9 10 -8.564 3.363 1.968 61 HD11 TS9 10 HD11 TS9 10 -8.596 1.281 0.160 62 HD12 TS9 10 HD12 TS9 10 -7.797 0.148 1.249 63 HD13 TS9 10 HD13 TS9 10 -6.955 0.739 -0.182 64 HB BB9 11 HB BB9 11 -1.961 3.042 6.493 65 H THR 12 H THR 12 -1.120 1.546 2.276 66 HA THR 12 HA THR 12 1.547 1.107 3.447 67 HB THR 12 HB THR 12 1.776 -0.940 2.043 68 HG21 THR 12 HG21 THR 12 0.360 -2.376 3.426 69 HG22 THR 12 HG22 THR 12 -0.570 -0.971 3.949 70 HG23 THR 12 HG23 THR 12 1.127 -1.125 4.405 71 HB BB9 13 HB BB9 13 1.837 3.901 -1.267 72 HC BB9 13 HC BB9 13 4.152 2.755 -1.775 73 HB2 MH6 14 HB2 MH6 14 6.751 -0.419 -0.890 74 HB3 MH6 14 HB3 MH6 14 7.591 0.889 -1.710 75 HB BB9 15 HB BB9 15 8.923 2.889 3.710 76 H DHA 16 HN DHA 16 10.297 -0.022 0.558 77 HB1 DHA 16 HB1 DHA 16 13.126 0.377 2.907 78 HB2 DHA 16 HB2 DHA 16 14.150 -0.878 1.987 79 HN1 NH2 17 HT1 DHA 16 13.491 -2.790 -0.804 80 HN2 NH2 17 HT2 DHA 16 14.198 -2.051 0.558 Start of MODEL 9 1 HC3 QUA 0 HC3 QUA 0 0.300 -1.963 -2.361 2 HC8 QUA 0 HC8 QUA 0 -4.565 -2.188 0.701 3 H16 QUA 0 H16 QUA 0 -4.588 -0.056 -0.857 4 HC71 QUA 0 HC71 QUA 0 -6.591 -2.784 -0.772 5 H13 QUA 0 H13 QUA 0 -2.283 -2.366 -4.901 6 H15 QUA 0 H15 QUA 0 0.439 -2.873 -4.630 7 HC5 QUA 0 HC5 QUA 0 -4.174 -2.755 -4.168 8 H141 QUA 0 H141 QUA 0 -0.712 -4.663 -3.736 9 H142 QUA 0 H142 QUA 0 -1.238 -4.533 -5.415 10 H143 QUA 0 H143 QUA 0 -2.432 -4.663 -4.123 11 HC6 QUA 0 HC6 QUA 0 -6.219 -3.306 -3.159 12 H ILE 1 H ILE 1 -4.309 -4.581 -0.636 13 HA ILE 1 HA ILE 1 -6.021 -3.695 1.292 14 HB ILE 1 HB ILE 1 -6.870 -5.986 2.025 15 HG12 ILE 1 HG12 ILE 1 -6.517 -6.595 -0.921 16 HG13 ILE 1 HG13 ILE 1 -5.497 -7.255 0.353 17 HG21 ILE 1 HG21 ILE 1 -8.289 -4.151 1.186 18 HG22 ILE 1 HG22 ILE 1 -8.924 -5.741 0.767 19 HG23 ILE 1 HG23 ILE 1 -8.095 -4.774 -0.451 20 HD11 ILE 1 HD11 ILE 1 -7.136 -8.880 -0.293 21 HD12 ILE 1 HD12 ILE 1 -8.443 -7.730 -0.022 22 HD13 ILE 1 HD13 ILE 1 -7.492 -8.319 1.341 23 H ALA 2 H ALA 2 -3.495 -5.649 0.066 24 HA ALA 2 HA ALA 2 -1.977 -5.360 2.482 25 HB1 ALA 2 HB1 ALA 2 -1.599 -7.746 2.884 26 HB2 ALA 2 HB2 ALA 2 -2.771 -8.143 1.626 27 HB3 ALA 2 HB3 ALA 2 -3.296 -7.316 3.093 28 H DHA 3 H DHA 3 -0.171 -4.687 1.652 29 HB1 DHA 3 HB1 DHA 3 0.733 -6.674 -1.341 30 HB2 DHA 3 HB2 DHA 3 2.312 -5.706 -1.575 31 H ALA 4 H ALA 4 3.361 -4.422 -0.947 32 HA ALA 4 HA ALA 4 3.573 -2.215 1.001 33 HB1 ALA 4 HB1 ALA 4 5.228 -3.945 1.469 34 HB2 ALA 4 HB2 ALA 4 6.006 -2.466 0.905 35 HB3 ALA 4 HB3 ALA 4 5.822 -3.838 -0.188 36 H SER 5 H SER 5 3.787 -0.223 0.187 37 HB2 SER 5 HB2 SER 5 5.771 -0.368 -2.944 38 HB3 SER 5 HB3 SER 5 5.762 1.393 -3.028 39 HB BB9 6 HB BB9 6 1.587 -0.456 -5.834 40 H THR 7 H THR 7 -0.010 1.983 -2.349 41 HA THR 7 HA THR 7 -2.352 2.215 -4.121 42 HB THR 7 HB THR 7 -2.941 0.569 -2.454 43 HG1 THR 7 HG1 THR 7 -4.532 2.169 -3.002 44 HG21 THR 7 HG21 THR 7 -2.309 2.620 -0.332 45 HG22 THR 7 HG22 THR 7 -1.239 1.288 -0.766 46 HG23 THR 7 HG23 THR 7 -2.834 0.955 -0.091 47 H DBU 8 H1 DBU 8 -3.864 3.946 -3.281 48 HB DBU 8 HB1 DBU 8 -3.222 7.877 -3.488 49 HG1 DBU 8 HG1 DBU 8 -3.195 5.853 -5.627 50 HG2 DBU 8 HG2 DBU 8 -1.548 5.971 -5.006 51 HG3 DBU 8 HG3 DBU 8 -2.340 7.396 -5.678 52 HB BB9 9 HB2 BB9 9 -4.988 8.214 1.230 53 H TS9 10 HN1 TS9 10 -4.515 3.704 0.848 54 HA TS9 10 HA TS9 10 -6.005 3.683 3.345 55 HG3 TS9 10 HG3 TS9 10 -4.234 0.685 1.818 56 HG21 TS9 10 HG21 TS9 10 -6.582 1.366 4.130 57 HG22 TS9 10 HG22 TS9 10 -5.083 0.518 3.748 58 HG23 TS9 10 HG23 TS9 10 -6.592 0.032 2.980 59 HG1 TS9 10 HG1 TS9 10 -6.941 3.015 0.837 60 HD2 TS9 10 HD2 TS9 10 -8.669 3.120 2.110 61 HD11 TS9 10 HD11 TS9 10 -7.589 0.087 1.105 62 HD12 TS9 10 HD12 TS9 10 -6.960 0.933 -0.309 63 HD13 TS9 10 HD13 TS9 10 -8.606 1.241 0.243 64 HB BB9 11 HB BB9 11 -1.962 2.987 6.526 65 H THR 12 H THR 12 -1.093 1.500 2.318 66 HA THR 12 HA THR 12 1.581 1.086 3.478 67 HB THR 12 HB THR 12 1.803 -0.986 2.103 68 HG21 THR 12 HG21 THR 12 -0.535 -1.004 4.021 69 HG22 THR 12 HG22 THR 12 1.163 -1.132 4.478 70 HG23 THR 12 HG23 THR 12 0.410 -2.406 3.520 71 HB BB9 13 HB BB9 13 1.752 3.777 -1.309 72 HC BB9 13 HC BB9 13 4.120 2.725 -1.768 73 HB2 MH6 14 HB2 MH6 14 6.773 -0.398 -0.856 74 HB3 MH6 14 HB3 MH6 14 7.596 0.917 -1.682 75 HB BB9 15 HB BB9 15 8.864 2.970 3.733 76 H DHA 16 HN DHA 16 10.333 0.107 0.577 77 HB1 DHA 16 HB1 DHA 16 13.178 0.694 2.865 78 HB2 DHA 16 HB2 DHA 16 14.241 -0.545 1.970 79 HN1 NH2 17 HT1 DHA 16 13.623 -2.584 -0.739 80 HN2 NH2 17 HT2 DHA 16 14.319 -1.764 0.581 Start of MODEL 10 1 HC3 QUA 0 HC3 QUA 0 0.320 -2.001 -2.420 2 HC8 QUA 0 HC8 QUA 0 -4.573 -2.142 0.600 3 H16 QUA 0 H16 QUA 0 -6.126 -0.725 -0.917 4 HC71 QUA 0 HC71 QUA 0 -6.591 -2.745 -0.884 5 H13 QUA 0 H13 QUA 0 -2.255 -2.453 -4.973 6 H15 QUA 0 H15 QUA 0 -0.389 -1.648 -5.509 7 HC5 QUA 0 HC5 QUA 0 -4.140 -2.794 -4.254 8 H141 QUA 0 H141 QUA 0 -0.612 -4.697 -3.806 9 H142 QUA 0 H142 QUA 0 -1.251 -4.618 -5.448 10 H143 QUA 0 H143 QUA 0 -2.353 -4.736 -4.076 11 HC6 QUA 0 HC6 QUA 0 -6.199 -3.310 -3.259 12 H ILE 1 H ILE 1 -4.323 -4.553 -0.690 13 HA ILE 1 HA ILE 1 -6.084 -3.638 1.185 14 HB ILE 1 HB ILE 1 -6.927 -5.915 1.950 15 HG12 ILE 1 HG12 ILE 1 -6.467 -6.614 -0.961 16 HG13 ILE 1 HG13 ILE 1 -5.483 -7.218 0.367 17 HG21 ILE 1 HG21 ILE 1 -8.339 -4.124 0.996 18 HG22 ILE 1 HG22 ILE 1 -8.944 -5.741 0.638 19 HG23 ILE 1 HG23 ILE 1 -8.096 -4.823 -0.605 20 HD11 ILE 1 HD11 ILE 1 -7.048 -8.904 -0.232 21 HD12 ILE 1 HD12 ILE 1 -8.393 -7.768 -0.145 22 HD13 ILE 1 HD13 ILE 1 -7.542 -8.242 1.326 23 H ALA 2 H ALA 2 -3.563 -5.701 0.062 24 HA ALA 2 HA ALA 2 -2.051 -5.257 2.472 25 HB1 ALA 2 HB1 ALA 2 -2.779 -8.089 1.720 26 HB2 ALA 2 HB2 ALA 2 -3.361 -7.213 3.136 27 HB3 ALA 2 HB3 ALA 2 -1.650 -7.612 2.988 28 H DHA 3 H DHA 3 -0.201 -4.654 1.692 29 HB1 DHA 3 HB1 DHA 3 0.726 -6.685 -1.266 30 HB2 DHA 3 HB2 DHA 3 2.310 -5.724 -1.495 31 H ALA 4 H ALA 4 3.344 -4.416 -0.888 32 HA ALA 4 HA ALA 4 3.543 -2.193 1.042 33 HB1 ALA 4 HB1 ALA 4 5.186 -3.956 1.513 34 HB2 ALA 4 HB2 ALA 4 5.959 -2.449 1.020 35 HB3 ALA 4 HB3 ALA 4 5.823 -3.786 -0.122 36 H SER 5 H SER 5 3.825 -0.203 0.225 37 HB2 SER 5 HB2 SER 5 5.761 -0.398 -2.928 38 HB3 SER 5 HB3 SER 5 5.762 1.361 -3.032 39 HB BB9 6 HB BB9 6 1.551 -0.501 -5.769 40 H THR 7 H THR 7 -0.012 1.932 -2.265 41 HA THR 7 HA THR 7 -2.403 2.089 -3.983 42 HB THR 7 HB THR 7 -2.926 0.533 -2.219 43 HG1 THR 7 HG1 THR 7 -4.087 3.016 -1.465 44 HG21 THR 7 HG21 THR 7 -2.169 2.685 -0.240 45 HG22 THR 7 HG22 THR 7 -1.173 1.283 -0.624 46 HG23 THR 7 HG23 THR 7 -2.752 1.063 0.129 47 H DBU 8 H1 DBU 8 -3.899 3.844 -3.197 48 HB DBU 8 HB1 DBU 8 -3.329 7.776 -3.540 49 HG1 DBU 8 HG1 DBU 8 -3.270 5.648 -5.597 50 HG2 DBU 8 HG2 DBU 8 -1.620 5.914 -5.038 51 HG3 DBU 8 HG3 DBU 8 -2.533 7.243 -5.749 52 HB BB9 9 HB2 BB9 9 -4.999 8.204 1.208 53 H TS9 10 HN1 TS9 10 -4.531 3.689 0.898 54 HA TS9 10 HA TS9 10 -6.000 3.735 3.410 55 HG3 TS9 10 HG3 TS9 10 -4.363 1.826 1.041 56 HG21 TS9 10 HG21 TS9 10 -6.980 1.548 4.075 57 HG22 TS9 10 HG22 TS9 10 -5.426 0.715 4.040 58 HG23 TS9 10 HG23 TS9 10 -6.770 0.116 3.070 59 HG1 TS9 10 HG1 TS9 10 -6.741 2.893 0.609 60 HD2 TS9 10 HD2 TS9 10 -8.560 2.309 2.689 61 HD11 TS9 10 HD11 TS9 10 -8.511 1.412 0.040 62 HD12 TS9 10 HD12 TS9 10 -8.282 0.469 1.512 63 HD13 TS9 10 HD13 TS9 10 -7.062 0.429 0.240 64 HB BB9 11 HB BB9 11 -1.961 2.877 6.548 65 H THR 12 H THR 12 -1.093 1.524 2.291 66 HA THR 12 HA THR 12 1.565 1.051 3.466 67 HB THR 12 HB THR 12 1.789 -0.986 2.041 68 HG21 THR 12 HG21 THR 12 1.138 -1.194 4.404 69 HG22 THR 12 HG22 THR 12 0.366 -2.431 3.410 70 HG23 THR 12 HG23 THR 12 -0.558 -1.028 3.948 71 HB BB9 13 HB BB9 13 1.863 3.899 -1.212 72 HC BB9 13 HC BB9 13 4.135 2.719 -1.781 73 HB2 MH6 14 HB2 MH6 14 6.774 -0.410 -0.844 74 HB3 MH6 14 HB3 MH6 14 7.608 0.878 -1.701 75 HB BB9 15 HB BB9 15 8.972 3.044 3.636 76 H DHA 16 HN DHA 16 10.381 0.099 0.548 77 HB1 DHA 16 HB1 DHA 16 13.157 0.602 2.938 78 HB2 DHA 16 HB2 DHA 16 14.218 -0.638 2.052 79 HN1 NH2 17 HT1 DHA 16 13.741 -2.586 -0.650 80 HN2 NH2 17 HT2 DHA 16 14.341 -1.776 0.729 Start of MODEL 11 1 HC3 QUA 0 HC3 QUA 0 0.274 -1.974 -2.402 2 HC8 QUA 0 HC8 QUA 0 -4.562 -2.301 0.695 3 H16 QUA 0 H16 QUA 0 -6.221 -0.892 -0.515 4 HC71 QUA 0 HC71 QUA 0 -6.596 -2.914 -0.775 5 H13 QUA 0 H13 QUA 0 -2.318 -2.495 -4.918 6 H15 QUA 0 H15 QUA 0 0.256 -2.916 -5.164 7 HC5 QUA 0 HC5 QUA 0 -4.182 -2.916 -4.169 8 H141 QUA 0 H141 QUA 0 -2.345 -4.786 -4.084 9 H142 QUA 0 H142 QUA 0 -0.616 -4.693 -3.747 10 H143 QUA 0 H143 QUA 0 -1.194 -4.618 -5.412 11 HC6 QUA 0 HC6 QUA 0 -6.212 -3.490 -3.150 12 H ILE 1 H ILE 1 -4.318 -4.719 -0.640 13 HA ILE 1 HA ILE 1 -6.025 -3.785 1.304 14 HB ILE 1 HB ILE 1 -6.748 -6.040 2.180 15 HG12 ILE 1 HG12 ILE 1 -6.371 -6.939 -0.682 16 HG13 ILE 1 HG13 ILE 1 -5.228 -7.326 0.600 17 HG21 ILE 1 HG21 ILE 1 -7.998 -5.178 -0.425 18 HG22 ILE 1 HG22 ILE 1 -8.273 -4.406 1.137 19 HG23 ILE 1 HG23 ILE 1 -8.782 -6.075 0.876 20 HD11 ILE 1 HD11 ILE 1 -7.067 -8.450 1.822 21 HD12 ILE 1 HD12 ILE 1 -6.680 -9.189 0.268 22 HD13 ILE 1 HD13 ILE 1 -8.109 -8.168 0.427 23 H ALA 2 H ALA 2 -3.565 -5.998 0.180 24 HA ALA 2 HA ALA 2 -1.951 -5.405 2.524 25 HB1 ALA 2 HB1 ALA 2 -3.204 -7.426 3.159 26 HB2 ALA 2 HB2 ALA 2 -1.472 -7.729 3.030 27 HB3 ALA 2 HB3 ALA 2 -2.557 -8.256 1.743 28 H DHA 3 H DHA 3 -0.153 -4.716 1.699 29 HB1 DHA 3 HB1 DHA 3 0.753 -6.665 -1.318 30 HB2 DHA 3 HB2 DHA 3 2.308 -5.663 -1.565 31 H ALA 4 H ALA 4 3.329 -4.362 -0.949 32 HA ALA 4 HA ALA 4 3.527 -2.158 1.000 33 HB1 ALA 4 HB1 ALA 4 5.947 -2.401 0.970 34 HB2 ALA 4 HB2 ALA 4 5.812 -3.748 -0.161 35 HB3 ALA 4 HB3 ALA 4 5.179 -3.906 1.477 36 H SER 5 H SER 5 3.819 -0.169 0.189 37 HB2 SER 5 HB2 SER 5 5.750 -0.346 -2.969 38 HB3 SER 5 HB3 SER 5 5.756 1.416 -3.047 39 HB BB9 6 HB BB9 6 1.542 -0.451 -5.809 40 H THR 7 H THR 7 0.000 2.010 -2.319 41 HA THR 7 HA THR 7 -2.331 2.317 -4.087 42 HB THR 7 HB THR 7 -2.996 0.658 -2.472 43 HG1 THR 7 HG1 THR 7 -4.097 3.084 -1.502 44 HG21 THR 7 HG21 THR 7 -1.259 1.254 -0.764 45 HG22 THR 7 HG22 THR 7 -2.864 0.955 -0.099 46 HG23 THR 7 HG23 THR 7 -2.279 2.609 -0.283 47 H DBU 8 H1 DBU 8 -3.775 4.092 -3.287 48 HB DBU 8 HB1 DBU 8 -2.980 7.998 -3.340 49 HG1 DBU 8 HG1 DBU 8 -1.317 6.090 -4.861 50 HG2 DBU 8 HG2 DBU 8 -2.051 7.552 -5.517 51 HG3 DBU 8 HG3 DBU 8 -2.945 6.034 -5.538 52 HB BB9 9 HB2 BB9 9 -4.909 8.242 1.319 53 H TS9 10 HN1 TS9 10 -4.577 3.734 0.799 54 HA TS9 10 HA TS9 10 -6.059 3.670 3.294 55 HG3 TS9 10 HG3 TS9 10 -3.954 1.336 1.746 56 HG21 TS9 10 HG21 TS9 10 -6.648 0.030 2.889 57 HG22 TS9 10 HG22 TS9 10 -6.745 1.387 4.010 58 HG23 TS9 10 HG23 TS9 10 -5.209 0.560 3.754 59 HG1 TS9 10 HG1 TS9 10 -6.882 2.981 0.667 60 HD2 TS9 10 HD2 TS9 10 -8.398 3.405 2.061 61 HD11 TS9 10 HD11 TS9 10 -6.933 0.881 -0.413 62 HD12 TS9 10 HD12 TS9 10 -8.584 1.200 0.113 63 HD13 TS9 10 HD13 TS9 10 -7.574 0.074 1.017 64 HB BB9 11 HB BB9 11 -2.030 2.962 6.486 65 H THR 12 H THR 12 -1.120 1.539 2.261 66 HA THR 12 HA THR 12 1.541 1.111 3.446 67 HB THR 12 HB THR 12 1.777 -0.944 2.044 68 HG21 THR 12 HG21 THR 12 -0.557 -0.991 3.965 69 HG22 THR 12 HG22 THR 12 1.143 -1.099 4.423 70 HG23 THR 12 HG23 THR 12 0.406 -2.379 3.461 71 HB BB9 13 HB BB9 13 1.805 3.879 -1.288 72 HC BB9 13 HC BB9 13 4.137 2.760 -1.788 73 HB2 MH6 14 HB2 MH6 14 6.762 -0.392 -0.887 74 HB3 MH6 14 HB3 MH6 14 7.593 0.921 -1.711 75 HB BB9 15 HB BB9 15 8.890 2.917 3.719 76 H DHA 16 HN DHA 16 10.340 0.070 0.561 77 HB1 DHA 16 HB1 DHA 16 13.055 0.436 3.045 78 HB2 DHA 16 HB2 DHA 16 14.144 -0.745 2.112 79 HN1 NH2 17 HT1 DHA 16 13.744 -2.509 -0.731 80 HN2 NH2 17 HT2 DHA 16 14.307 -1.791 0.713 Start of MODEL 12 1 HC3 QUA 0 HC3 QUA 0 0.300 -1.995 -2.423 2 HC8 QUA 0 HC8 QUA 0 -4.575 -2.154 0.621 3 H16 QUA 0 H16 QUA 0 -4.681 0.007 -0.180 4 HC71 QUA 0 HC71 QUA 0 -6.596 -2.782 -0.843 5 H13 QUA 0 H13 QUA 0 -2.286 -2.455 -4.963 6 H15 QUA 0 H15 QUA 0 0.180 -2.896 -5.366 7 HC5 QUA 0 HC5 QUA 0 -4.171 -2.803 -4.235 8 H141 QUA 0 H141 QUA 0 -2.404 -4.738 -4.158 9 H142 QUA 0 H142 QUA 0 -0.693 -4.703 -3.735 10 H143 QUA 0 H143 QUA 0 -1.183 -4.615 -5.425 11 HC6 QUA 0 HC6 QUA 0 -6.220 -3.334 -3.225 12 H ILE 1 H ILE 1 -4.310 -4.575 -0.692 13 HA ILE 1 HA ILE 1 -6.062 -3.678 1.223 14 HB ILE 1 HB ILE 1 -6.718 -6.043 2.018 15 HG12 ILE 1 HG12 ILE 1 -6.521 -6.601 -0.950 16 HG13 ILE 1 HG13 ILE 1 -5.341 -7.171 0.224 17 HG21 ILE 1 HG21 ILE 1 -8.132 -4.881 -0.378 18 HG22 ILE 1 HG22 ILE 1 -8.275 -4.278 1.272 19 HG23 ILE 1 HG23 ILE 1 -8.841 -5.900 0.875 20 HD11 ILE 1 HD11 ILE 1 -7.152 -8.403 1.373 21 HD12 ILE 1 HD12 ILE 1 -6.875 -8.937 -0.285 22 HD13 ILE 1 HD13 ILE 1 -8.256 -7.905 0.090 23 H ALA 2 H ALA 2 -3.607 -5.936 0.145 24 HA ALA 2 HA ALA 2 -2.007 -5.284 2.482 25 HB1 ALA 2 HB1 ALA 2 -2.633 -8.155 1.800 26 HB2 ALA 2 HB2 ALA 2 -3.264 -7.271 3.190 27 HB3 ALA 2 HB3 ALA 2 -1.535 -7.595 3.061 28 H DHA 3 H DHA 3 -0.170 -4.679 1.693 29 HB1 DHA 3 HB1 DHA 3 0.719 -6.675 -1.301 30 HB2 DHA 3 HB2 DHA 3 2.297 -5.708 -1.541 31 H ALA 4 H ALA 4 3.338 -4.407 -0.934 32 HA ALA 4 HA ALA 4 3.562 -2.206 1.020 33 HB1 ALA 4 HB1 ALA 4 5.979 -2.480 0.982 34 HB2 ALA 4 HB2 ALA 4 5.825 -3.818 -0.156 35 HB3 ALA 4 HB3 ALA 4 5.192 -3.978 1.483 36 H SER 5 H SER 5 3.825 -0.216 0.208 37 HB2 SER 5 HB2 SER 5 5.770 -0.375 -2.944 38 HB3 SER 5 HB3 SER 5 5.761 1.385 -3.032 39 HB BB9 6 HB BB9 6 1.558 -0.474 -5.790 40 H THR 7 H THR 7 -0.012 1.936 -2.276 41 HA THR 7 HA THR 7 -2.372 2.175 -4.026 42 HB THR 7 HB THR 7 -2.957 0.551 -2.337 43 HG1 THR 7 HG1 THR 7 -4.819 1.529 -2.210 44 HG21 THR 7 HG21 THR 7 -2.823 0.962 0.024 45 HG22 THR 7 HG22 THR 7 -2.267 2.613 -0.242 46 HG23 THR 7 HG23 THR 7 -1.230 1.253 -0.671 47 H DBU 8 H1 DBU 8 -3.839 3.940 -3.252 48 HB DBU 8 HB1 DBU 8 -3.130 7.860 -3.440 49 HG1 DBU 8 HG1 DBU 8 -2.206 7.369 -5.609 50 HG2 DBU 8 HG2 DBU 8 -3.054 5.824 -5.574 51 HG3 DBU 8 HG3 DBU 8 -1.427 5.951 -4.909 52 HB BB9 9 HB2 BB9 9 -5.066 8.219 1.202 53 H TS9 10 HN1 TS9 10 -4.527 3.710 0.891 54 HA TS9 10 HA TS9 10 -5.995 3.739 3.407 55 HG3 TS9 10 HG3 TS9 10 -4.810 1.604 0.662 56 HG21 TS9 10 HG21 TS9 10 -6.683 0.095 3.095 57 HG22 TS9 10 HG22 TS9 10 -6.920 1.525 4.098 58 HG23 TS9 10 HG23 TS9 10 -5.345 0.733 4.046 59 HG1 TS9 10 HG1 TS9 10 -6.749 2.857 0.616 60 HD2 TS9 10 HD2 TS9 10 -8.833 2.475 2.239 61 HD11 TS9 10 HD11 TS9 10 -7.058 0.402 0.265 62 HD12 TS9 10 HD12 TS9 10 -8.535 1.353 0.123 63 HD13 TS9 10 HD13 TS9 10 -8.224 0.417 1.585 64 HB BB9 11 HB BB9 11 -1.919 3.004 6.522 65 H THR 12 H THR 12 -1.103 1.497 2.307 66 HA THR 12 HA THR 12 1.568 1.038 3.463 67 HB THR 12 HB THR 12 1.772 -1.005 2.050 68 HG21 THR 12 HG21 THR 12 -0.577 -1.019 3.953 69 HG22 THR 12 HG22 THR 12 1.116 -1.213 4.406 70 HG23 THR 12 HG23 THR 12 0.324 -2.436 3.413 71 HB BB9 13 HB BB9 13 1.823 3.852 -1.243 72 HC BB9 13 HC BB9 13 4.133 2.722 -1.770 73 HB2 MH6 14 HB2 MH6 14 6.785 -0.401 -0.861 74 HB3 MH6 14 HB3 MH6 14 7.607 0.909 -1.701 75 HB BB9 15 HB BB9 15 8.901 2.997 3.699 76 H DHA 16 HN DHA 16 10.388 0.174 0.516 77 HB1 DHA 16 HB1 DHA 16 13.055 0.379 3.067 78 HB2 DHA 16 HB2 DHA 16 14.184 -0.718 2.072 79 HN1 NH2 17 HT1 DHA 16 13.806 -2.240 -0.994 80 HN2 NH2 17 HT2 DHA 16 14.379 -1.683 0.510 Start of MODEL 13 1 HC3 QUA 0 HC3 QUA 0 0.212 -1.878 -2.468 2 HC8 QUA 0 HC8 QUA 0 -4.551 -2.345 0.722 3 H16 QUA 0 H16 QUA 0 -6.098 -0.870 -0.915 4 HC71 QUA 0 HC71 QUA 0 -6.612 -2.925 -0.721 5 H13 QUA 0 H13 QUA 0 -2.436 -2.352 -4.940 6 H15 QUA 0 H15 QUA 0 -0.619 -1.517 -5.578 7 HC5 QUA 0 HC5 QUA 0 -4.274 -2.807 -4.166 8 H141 QUA 0 H141 QUA 0 -2.409 -4.666 -4.162 9 H142 QUA 0 H142 QUA 0 -0.670 -4.560 -3.889 10 H143 QUA 0 H143 QUA 0 -1.315 -4.444 -5.528 11 HC6 QUA 0 HC6 QUA 0 -6.276 -3.428 -3.121 12 H ILE 1 H ILE 1 -4.307 -4.689 -0.625 13 HA ILE 1 HA ILE 1 -6.096 -3.881 1.287 14 HB ILE 1 HB ILE 1 -6.788 -6.237 2.004 15 HG12 ILE 1 HG12 ILE 1 -6.497 -6.837 -0.942 16 HG13 ILE 1 HG13 ILE 1 -5.284 -7.315 0.241 17 HG21 ILE 1 HG21 ILE 1 -8.339 -4.515 1.190 18 HG22 ILE 1 HG22 ILE 1 -8.841 -6.137 0.714 19 HG23 ILE 1 HG23 ILE 1 -8.073 -5.070 -0.462 20 HD11 ILE 1 HD11 ILE 1 -6.976 -8.638 1.419 21 HD12 ILE 1 HD12 ILE 1 -6.762 -9.157 -0.254 22 HD13 ILE 1 HD13 ILE 1 -8.163 -8.185 0.196 23 H ALA 2 H ALA 2 -3.546 -5.943 0.133 24 HA ALA 2 HA ALA 2 -2.001 -5.426 2.522 25 HB1 ALA 2 HB1 ALA 2 -3.238 -7.435 3.172 26 HB2 ALA 2 HB2 ALA 2 -1.515 -7.770 3.001 27 HB3 ALA 2 HB3 ALA 2 -2.640 -8.270 1.738 28 H DHA 3 H DHA 3 -0.200 -4.728 1.702 29 HB1 DHA 3 HB1 DHA 3 0.650 -6.587 -1.386 30 HB2 DHA 3 HB2 DHA 3 2.212 -5.591 -1.620 31 H ALA 4 H ALA 4 3.257 -4.322 -0.970 32 HA ALA 4 HA ALA 4 3.469 -2.155 1.017 33 HB1 ALA 4 HB1 ALA 4 5.063 -3.935 1.559 34 HB2 ALA 4 HB2 ALA 4 5.887 -2.456 1.062 35 HB3 ALA 4 HB3 ALA 4 5.751 -3.809 -0.060 36 H SER 5 H SER 5 3.783 -0.176 0.199 37 HB2 SER 5 HB2 SER 5 5.792 -0.394 -2.919 38 HB3 SER 5 HB3 SER 5 5.818 1.367 -3.010 39 HB BB9 6 HB BB9 6 1.621 -0.452 -5.826 40 H THR 7 H THR 7 0.027 1.980 -2.332 41 HA THR 7 HA THR 7 -2.318 2.220 -4.101 42 HB THR 7 HB THR 7 -2.910 0.608 -2.403 43 HG1 THR 7 HG1 THR 7 -4.511 2.175 -2.950 44 HG21 THR 7 HG21 THR 7 -1.189 1.337 -0.737 45 HG22 THR 7 HG22 THR 7 -2.782 1.030 -0.048 46 HG23 THR 7 HG23 THR 7 -2.243 2.687 -0.319 47 H DBU 8 H1 DBU 8 -3.820 3.967 -3.232 48 HB DBU 8 HB1 DBU 8 -3.148 7.904 -3.437 49 HG1 DBU 8 HG1 DBU 8 -1.434 6.034 -4.937 50 HG2 DBU 8 HG2 DBU 8 -2.245 7.442 -5.620 51 HG3 DBU 8 HG3 DBU 8 -3.067 5.881 -5.586 52 HB BB9 9 HB2 BB9 9 -5.033 8.207 1.228 53 H TS9 10 HN1 TS9 10 -4.550 3.702 0.839 54 HA TS9 10 HA TS9 10 -5.991 3.674 3.360 55 HG3 TS9 10 HG3 TS9 10 -4.093 1.914 1.196 56 HG21 TS9 10 HG21 TS9 10 -6.525 0.014 3.040 57 HG22 TS9 10 HG22 TS9 10 -6.542 1.370 4.167 58 HG23 TS9 10 HG23 TS9 10 -5.027 0.544 3.800 59 HG1 TS9 10 HG1 TS9 10 -6.924 2.949 0.836 60 HD2 TS9 10 HD2 TS9 10 -8.372 1.610 2.873 61 HD11 TS9 10 HD11 TS9 10 -7.525 0.021 1.185 62 HD12 TS9 10 HD12 TS9 10 -6.940 0.848 -0.258 63 HD13 TS9 10 HD13 TS9 10 -8.581 1.134 0.315 64 HB BB9 11 HB BB9 11 -1.873 3.114 6.468 65 H THR 12 H THR 12 -1.089 1.501 2.285 66 HA THR 12 HA THR 12 1.587 1.055 3.432 67 HB THR 12 HB THR 12 1.784 -0.980 1.990 68 HG21 THR 12 HG21 THR 12 0.349 -2.416 3.381 69 HG22 THR 12 HG22 THR 12 -0.499 -0.987 3.972 70 HG23 THR 12 HG23 THR 12 1.208 -1.220 4.352 71 HB BB9 13 HB BB9 13 1.853 3.887 -1.263 72 HC BB9 13 HC BB9 13 4.160 2.739 -1.795 73 HB2 MH6 14 HB2 MH6 14 6.741 -0.427 -0.797 74 HB3 MH6 14 HB3 MH6 14 7.631 0.833 -1.642 75 HB BB9 15 HB BB9 15 8.932 3.089 3.670 76 H DHA 16 HN DHA 16 10.287 -0.019 0.703 77 HB1 DHA 16 HB1 DHA 16 13.121 0.499 3.021 78 HB2 DHA 16 HB2 DHA 16 14.132 -0.822 2.183 79 HN1 NH2 17 HT1 DHA 16 13.454 -2.897 -0.485 80 HN2 NH2 17 HT2 DHA 16 14.167 -2.083 0.831 Start of MODEL 14 1 HC3 QUA 0 HC3 QUA 0 0.330 -1.963 -2.408 2 HC8 QUA 0 HC8 QUA 0 -4.558 -2.202 0.611 3 H16 QUA 0 H16 QUA 0 -4.606 -0.106 -1.038 4 HC71 QUA 0 HC71 QUA 0 -6.569 -2.824 -0.874 5 H13 QUA 0 H13 QUA 0 -2.235 -2.440 -4.965 6 H15 QUA 0 H15 QUA 0 0.075 -2.667 -5.580 7 HC5 QUA 0 HC5 QUA 0 -4.119 -2.824 -4.247 8 H141 QUA 0 H141 QUA 0 -1.150 -4.579 -5.450 9 H142 QUA 0 H142 QUA 0 -2.305 -4.732 -4.127 10 H143 QUA 0 H143 QUA 0 -0.577 -4.666 -3.785 11 HC6 QUA 0 HC6 QUA 0 -6.169 -3.379 -3.251 12 H ILE 1 H ILE 1 -4.274 -4.597 -0.675 13 HA ILE 1 HA ILE 1 -6.140 -3.742 1.165 14 HB ILE 1 HB ILE 1 -6.752 -6.102 1.952 15 HG12 ILE 1 HG12 ILE 1 -6.311 -6.751 -0.969 16 HG13 ILE 1 HG13 ILE 1 -5.184 -7.210 0.302 17 HG21 ILE 1 HG21 ILE 1 -8.781 -6.114 0.634 18 HG22 ILE 1 HG22 ILE 1 -8.030 -5.081 -0.580 19 HG23 ILE 1 HG23 ILE 1 -8.340 -4.455 1.039 20 HD11 ILE 1 HD11 ILE 1 -6.973 -8.521 1.370 21 HD12 ILE 1 HD12 ILE 1 -6.595 -9.072 -0.262 22 HD13 ILE 1 HD13 ILE 1 -8.042 -8.108 0.030 23 H ALA 2 H ALA 2 -3.549 -5.882 0.194 24 HA ALA 2 HA ALA 2 -2.023 -5.139 2.534 25 HB1 ALA 2 HB1 ALA 2 -1.562 -7.414 3.262 26 HB2 ALA 2 HB2 ALA 2 -2.648 -8.046 2.025 27 HB3 ALA 2 HB3 ALA 2 -3.291 -7.076 3.350 28 H DHA 3 H DHA 3 -0.202 -4.550 1.693 29 HB1 DHA 3 HB1 DHA 3 0.645 -6.645 -1.238 30 HB2 DHA 3 HB2 DHA 3 2.236 -5.709 -1.515 31 H ALA 4 H ALA 4 3.290 -4.395 -0.960 32 HA ALA 4 HA ALA 4 3.606 -2.210 0.998 33 HB1 ALA 4 HB1 ALA 4 5.804 -3.846 -0.266 34 HB2 ALA 4 HB2 ALA 4 5.221 -4.014 1.391 35 HB3 ALA 4 HB3 ALA 4 6.015 -2.523 0.883 36 H SER 5 H SER 5 3.777 -0.220 0.171 37 HB2 SER 5 HB2 SER 5 5.758 -0.366 -2.964 38 HB3 SER 5 HB3 SER 5 5.760 1.396 -3.033 39 HB BB9 6 HB BB9 6 1.578 -0.445 -5.850 40 H THR 7 H THR 7 -0.026 1.935 -2.327 41 HA THR 7 HA THR 7 -2.382 2.165 -4.083 42 HB THR 7 HB THR 7 -2.943 0.549 -2.375 43 HG1 THR 7 HG1 THR 7 -4.758 1.615 -1.544 44 HG21 THR 7 HG21 THR 7 -1.246 1.259 -0.707 45 HG22 THR 7 HG22 THR 7 -2.849 1.028 -0.011 46 HG23 THR 7 HG23 THR 7 -2.251 2.657 -0.325 47 H DBU 8 H1 DBU 8 -3.894 3.901 -3.189 48 HB DBU 8 HB1 DBU 8 -3.270 7.834 -3.466 49 HG1 DBU 8 HG1 DBU 8 -1.619 5.937 -5.010 50 HG2 DBU 8 HG2 DBU 8 -2.455 7.340 -5.677 51 HG3 DBU 8 HG3 DBU 8 -3.281 5.784 -5.583 52 HB BB9 9 HB2 BB9 9 -4.894 8.209 1.294 53 H TS9 10 HN1 TS9 10 -4.547 3.688 0.910 54 HA TS9 10 HA TS9 10 -6.006 3.731 3.425 55 HG3 TS9 10 HG3 TS9 10 -5.097 0.213 1.596 56 HG21 TS9 10 HG21 TS9 10 -5.604 0.842 4.166 57 HG22 TS9 10 HG22 TS9 10 -6.785 0.118 3.079 58 HG23 TS9 10 HG23 TS9 10 -7.181 1.597 3.952 59 HG1 TS9 10 HG1 TS9 10 -6.571 2.786 0.489 60 HD2 TS9 10 HD2 TS9 10 -8.811 2.768 1.834 61 HD11 TS9 10 HD11 TS9 10 -7.038 0.286 0.391 62 HD12 TS9 10 HD12 TS9 10 -8.339 1.361 -0.115 63 HD13 TS9 10 HD13 TS9 10 -8.388 0.608 1.479 64 HB BB9 11 HB BB9 11 -1.988 2.828 6.578 65 H THR 12 H THR 12 -1.096 1.573 2.296 66 HA THR 12 HA THR 12 1.565 1.084 3.452 67 HB THR 12 HB THR 12 1.774 -0.976 2.071 68 HG21 THR 12 HG21 THR 12 0.423 -2.402 3.478 69 HG22 THR 12 HG22 THR 12 -0.616 -1.047 3.918 70 HG23 THR 12 HG23 THR 12 1.064 -1.081 4.456 71 HB BB9 13 HB BB9 13 1.788 3.837 -1.294 72 HC BB9 13 HC BB9 13 4.117 2.728 -1.790 73 HB2 MH6 14 HB2 MH6 14 6.737 -0.416 -0.860 74 HB3 MH6 14 HB3 MH6 14 7.590 0.882 -1.686 75 HB BB9 15 HB BB9 15 8.854 2.981 3.713 76 H DHA 16 HN DHA 16 10.328 0.131 0.551 77 HB1 DHA 16 HB1 DHA 16 13.013 0.349 3.085 78 HB2 DHA 16 HB2 DHA 16 14.131 -0.760 2.090 79 HN1 NH2 17 HT1 DHA 16 13.717 -2.306 -0.964 80 HN2 NH2 17 HT2 DHA 16 14.307 -1.740 0.529 Start of MODEL 15 1 HC3 QUA 0 HC3 QUA 0 0.298 -1.980 -2.406 2 HC8 QUA 0 HC8 QUA 0 -4.548 -2.272 0.676 3 H16 QUA 0 H16 QUA 0 -6.184 -0.859 -0.639 4 HC71 QUA 0 HC71 QUA 0 -6.586 -2.865 -0.802 5 H13 QUA 0 H13 QUA 0 -2.294 -2.494 -4.927 6 H15 QUA 0 H15 QUA 0 0.362 -2.948 -4.973 7 HC5 QUA 0 HC5 QUA 0 -4.158 -2.898 -4.186 8 H141 QUA 0 H141 QUA 0 -1.196 -4.629 -5.410 9 H142 QUA 0 H142 QUA 0 -2.331 -4.780 -4.068 10 H143 QUA 0 H143 QUA 0 -0.598 -4.696 -3.752 11 HC6 QUA 0 HC6 QUA 0 -6.195 -3.456 -3.173 12 H ILE 1 H ILE 1 -4.327 -4.685 -0.626 13 HA ILE 1 HA ILE 1 -6.059 -3.732 1.275 14 HB ILE 1 HB ILE 1 -6.923 -5.907 2.126 15 HG12 ILE 1 HG12 ILE 1 -6.208 -6.934 -0.633 16 HG13 ILE 1 HG13 ILE 1 -5.361 -7.371 0.847 17 HG21 ILE 1 HG21 ILE 1 -7.960 -5.244 -0.622 18 HG22 ILE 1 HG22 ILE 1 -8.275 -4.269 0.812 19 HG23 ILE 1 HG23 ILE 1 -8.860 -5.930 0.731 20 HD11 ILE 1 HD11 ILE 1 -8.166 -8.059 0.040 21 HD12 ILE 1 HD12 ILE 1 -7.579 -8.240 1.693 22 HD13 ILE 1 HD13 ILE 1 -6.821 -9.147 0.384 23 H ALA 2 H ALA 2 -3.525 -5.788 0.146 24 HA ALA 2 HA ALA 2 -1.970 -5.284 2.521 25 HB1 ALA 2 HB1 ALA 2 -3.240 -7.252 3.224 26 HB2 ALA 2 HB2 ALA 2 -1.528 -7.630 3.044 27 HB3 ALA 2 HB3 ALA 2 -2.676 -8.130 1.804 28 H DHA 3 H DHA 3 -0.145 -4.655 1.689 29 HB1 DHA 3 HB1 DHA 3 0.706 -6.668 -1.304 30 HB2 DHA 3 HB2 DHA 3 2.281 -5.701 -1.571 31 H ALA 4 H ALA 4 3.326 -4.393 -0.988 32 HA ALA 4 HA ALA 4 3.604 -2.216 0.986 33 HB1 ALA 4 HB1 ALA 4 5.815 -3.847 -0.261 34 HB2 ALA 4 HB2 ALA 4 5.241 -3.979 1.401 35 HB3 ALA 4 HB3 ALA 4 6.028 -2.498 0.856 36 H SER 5 H SER 5 3.840 -0.215 0.192 37 HB2 SER 5 HB2 SER 5 5.767 -0.349 -2.966 38 HB3 SER 5 HB3 SER 5 5.764 1.413 -3.045 39 HB BB9 6 HB BB9 6 1.534 -0.395 -5.791 40 H THR 7 H THR 7 0.027 2.044 -2.267 41 HA THR 7 HA THR 7 -2.368 2.266 -3.965 42 HB THR 7 HB THR 7 -2.917 0.614 -2.302 43 HG1 THR 7 HG1 THR 7 -4.772 1.603 -2.191 44 HG21 THR 7 HG21 THR 7 -2.147 2.635 -0.195 45 HG22 THR 7 HG22 THR 7 -1.168 1.243 -0.656 46 HG23 THR 7 HG23 THR 7 -2.755 1.002 0.076 47 H DBU 8 H1 DBU 8 -3.772 4.046 -3.362 48 HB DBU 8 HB1 DBU 8 -3.104 7.962 -3.420 49 HG1 DBU 8 HG1 DBU 8 -1.351 6.084 -4.869 50 HG2 DBU 8 HG2 DBU 8 -2.123 7.505 -5.573 51 HG3 DBU 8 HG3 DBU 8 -2.962 5.953 -5.578 52 HB BB9 9 HB2 BB9 9 -5.192 8.234 1.170 53 H TS9 10 HN1 TS9 10 -4.530 3.747 0.820 54 HA TS9 10 HA TS9 10 -6.062 3.695 3.298 55 HG3 TS9 10 HG3 TS9 10 -4.024 1.152 1.837 56 HG21 TS9 10 HG21 TS9 10 -5.259 0.606 3.787 57 HG22 TS9 10 HG22 TS9 10 -6.668 0.051 2.885 58 HG23 TS9 10 HG23 TS9 10 -6.809 1.417 3.989 59 HG1 TS9 10 HG1 TS9 10 -6.893 3.030 0.683 60 HD2 TS9 10 HD2 TS9 10 -8.164 3.478 2.337 61 HD11 TS9 10 HD11 TS9 10 -8.565 1.274 0.043 62 HD12 TS9 10 HD12 TS9 10 -7.615 0.122 0.983 63 HD13 TS9 10 HD13 TS9 10 -6.898 0.924 -0.414 64 HB BB9 11 HB BB9 11 -2.033 2.957 6.482 65 H THR 12 H THR 12 -1.114 1.532 2.257 66 HA THR 12 HA THR 12 1.538 1.096 3.465 67 HB THR 12 HB THR 12 1.786 -0.953 2.051 68 HG21 THR 12 HG21 THR 12 -0.561 -1.012 3.958 69 HG22 THR 12 HG22 THR 12 1.137 -1.121 4.426 70 HG23 THR 12 HG23 THR 12 0.407 -2.397 3.451 71 HB BB9 13 HB BB9 13 1.867 3.897 -1.241 72 HC BB9 13 HC BB9 13 4.179 2.749 -1.746 73 HB2 MH6 14 HB2 MH6 14 6.821 -0.394 -0.913 74 HB3 MH6 14 HB3 MH6 14 7.612 0.949 -1.725 75 HB BB9 15 HB BB9 15 8.921 2.793 3.772 76 H DHA 16 HN DHA 16 10.386 0.125 0.454 77 HB1 DHA 16 HB1 DHA 16 13.208 0.482 2.821 78 HB2 DHA 16 HB2 DHA 16 14.299 -0.615 1.783 79 HN1 NH2 17 HT1 DHA 16 13.741 -2.275 -1.188 80 HN2 NH2 17 HT2 DHA 16 14.409 -1.635 0.241 Start of MODEL 16 1 HC3 QUA 0 HC3 QUA 0 0.276 -2.025 -2.401 2 HC8 QUA 0 HC8 QUA 0 -4.573 -2.213 0.692 3 H16 QUA 0 H16 QUA 0 -6.045 -0.825 -1.093 4 HC71 QUA 0 HC71 QUA 0 -6.601 -2.873 -0.754 5 H13 QUA 0 H13 QUA 0 -2.333 -2.562 -4.908 6 H15 QUA 0 H15 QUA 0 0.441 -2.829 -4.461 7 HC5 QUA 0 HC5 QUA 0 -4.198 -2.926 -4.159 8 H141 QUA 0 H141 QUA 0 -1.306 -4.702 -5.381 9 H142 QUA 0 H142 QUA 0 -2.332 -4.839 -3.952 10 H143 QUA 0 H143 QUA 0 -0.580 -4.738 -3.775 11 HC6 QUA 0 HC6 QUA 0 -6.231 -3.468 -3.126 12 H ILE 1 H ILE 1 -4.307 -4.653 -0.582 13 HA ILE 1 HA ILE 1 -6.021 -3.713 1.332 14 HB ILE 1 HB ILE 1 -6.784 -5.990 2.181 15 HG12 ILE 1 HG12 ILE 1 -6.506 -6.762 -0.729 16 HG13 ILE 1 HG13 ILE 1 -5.353 -7.252 0.507 17 HG21 ILE 1 HG21 ILE 1 -8.276 -4.256 1.255 18 HG22 ILE 1 HG22 ILE 1 -8.853 -5.891 0.934 19 HG23 ILE 1 HG23 ILE 1 -8.070 -4.964 -0.346 20 HD11 ILE 1 HD11 ILE 1 -7.219 -8.362 1.713 21 HD12 ILE 1 HD12 ILE 1 -6.876 -9.046 0.124 22 HD13 ILE 1 HD13 ILE 1 -8.266 -7.983 0.346 23 H ALA 2 H ALA 2 -3.492 -5.743 0.175 24 HA ALA 2 HA ALA 2 -1.924 -5.235 2.535 25 HB1 ALA 2 HB1 ALA 2 -3.165 -7.205 3.268 26 HB2 ALA 2 HB2 ALA 2 -1.455 -7.578 3.057 27 HB3 ALA 2 HB3 ALA 2 -2.624 -8.088 1.839 28 H DHA 3 H DHA 3 -0.079 -4.652 1.739 29 HB1 DHA 3 HB1 DHA 3 0.793 -6.691 -1.229 30 HB2 DHA 3 HB2 DHA 3 2.363 -5.720 -1.502 31 H ALA 4 H ALA 4 3.393 -4.396 -0.937 32 HA ALA 4 HA ALA 4 3.648 -2.188 1.003 33 HB1 ALA 4 HB1 ALA 4 5.901 -3.751 -0.253 34 HB2 ALA 4 HB2 ALA 4 5.295 -3.984 1.387 35 HB3 ALA 4 HB3 ALA 4 6.051 -2.457 0.934 36 H SER 5 H SER 5 3.830 -0.199 0.184 37 HB2 SER 5 HB2 SER 5 5.757 -0.328 -2.994 38 HB3 SER 5 HB3 SER 5 5.747 1.433 -3.057 39 HB BB9 6 HB BB9 6 1.501 -0.447 -5.773 40 H THR 7 H THR 7 0.028 2.106 -2.316 41 HA THR 7 HA THR 7 -2.341 2.354 -4.044 42 HB THR 7 HB THR 7 -2.960 0.701 -2.415 43 HG1 THR 7 HG1 THR 7 -4.303 2.790 -2.812 44 HG21 THR 7 HG21 THR 7 -2.784 1.017 -0.037 45 HG22 THR 7 HG22 THR 7 -2.172 2.655 -0.254 46 HG23 THR 7 HG23 THR 7 -1.193 1.276 -0.751 47 H DBU 8 H1 DBU 8 -3.765 4.129 -3.366 48 HB DBU 8 HB1 DBU 8 -3.091 8.048 -3.339 49 HG1 DBU 8 HG1 DBU 8 -2.144 7.651 -5.517 50 HG2 DBU 8 HG2 DBU 8 -2.978 6.098 -5.551 51 HG3 DBU 8 HG3 DBU 8 -1.358 6.214 -4.864 52 HB BB9 9 HB2 BB9 9 -5.067 8.207 1.303 53 H TS9 10 HN1 TS9 10 -4.587 3.718 0.760 54 HA TS9 10 HA TS9 10 -6.113 3.590 3.228 55 HG3 TS9 10 HG3 TS9 10 -5.038 1.691 0.267 56 HG21 TS9 10 HG21 TS9 10 -6.554 1.210 3.962 57 HG22 TS9 10 HG22 TS9 10 -5.068 0.394 3.473 58 HG23 TS9 10 HG23 TS9 10 -6.606 -0.060 2.742 59 HG1 TS9 10 HG1 TS9 10 -7.053 2.982 0.731 60 HD2 TS9 10 HD2 TS9 10 -8.733 3.020 2.056 61 HD11 TS9 10 HD11 TS9 10 -8.641 1.228 0.022 62 HD12 TS9 10 HD12 TS9 10 -7.698 0.042 0.924 63 HD13 TS9 10 HD13 TS9 10 -6.979 0.882 -0.450 64 HB BB9 11 HB BB9 11 -2.115 2.887 6.460 65 H THR 12 H THR 12 -1.117 1.563 2.223 66 HA THR 12 HA THR 12 1.521 1.119 3.450 67 HB THR 12 HB THR 12 1.782 -0.934 2.038 68 HG21 THR 12 HG21 THR 12 -0.559 -1.005 3.950 69 HG22 THR 12 HG22 THR 12 1.139 -1.088 4.419 70 HG23 THR 12 HG23 THR 12 0.428 -2.380 3.453 71 HB BB9 13 HB BB9 13 1.857 3.893 -1.270 72 HC BB9 13 HC BB9 13 4.178 2.753 -1.756 73 HB2 MH6 14 HB2 MH6 14 6.823 -0.388 -0.948 74 HB3 MH6 14 HB3 MH6 14 7.600 0.969 -1.750 75 HB BB9 15 HB BB9 15 8.910 2.742 3.774 76 H DHA 16 HN DHA 16 10.386 0.075 0.476 77 HB1 DHA 16 HB1 DHA 16 13.167 0.494 2.876 78 HB2 DHA 16 HB2 DHA 16 14.274 -0.611 1.872 79 HN1 NH2 17 HT1 DHA 16 13.855 -2.312 -1.001 80 HN2 NH2 17 HT2 DHA 16 14.437 -1.606 0.441 Start of MODEL 17 1 HC3 QUA 0 HC3 QUA 0 0.266 -1.935 -2.398 2 HC8 QUA 0 HC8 QUA 0 -4.529 -2.352 0.746 3 H16 QUA 0 H16 QUA 0 -5.718 -0.625 0.428 4 HC71 QUA 0 HC71 QUA 0 -6.584 -2.922 -0.714 5 H13 QUA 0 H13 QUA 0 -2.360 -2.440 -4.891 6 H15 QUA 0 H15 QUA 0 -0.549 -1.314 -5.177 7 HC5 QUA 0 HC5 QUA 0 -4.208 -2.871 -4.131 8 H141 QUA 0 H141 QUA 0 -0.573 -4.618 -3.817 9 H142 QUA 0 H142 QUA 0 -1.262 -4.539 -5.438 10 H143 QUA 0 H143 QUA 0 -2.317 -4.743 -4.040 11 HC6 QUA 0 HC6 QUA 0 -6.223 -3.465 -3.100 12 H ILE 1 H ILE 1 -4.308 -4.725 -0.603 13 HA ILE 1 HA ILE 1 -6.040 -3.843 1.332 14 HB ILE 1 HB ILE 1 -6.742 -6.194 2.098 15 HG12 ILE 1 HG12 ILE 1 -6.540 -6.768 -0.864 16 HG13 ILE 1 HG13 ILE 1 -5.351 -7.327 0.307 17 HG21 ILE 1 HG21 ILE 1 -8.101 -4.971 -0.302 18 HG22 ILE 1 HG22 ILE 1 -8.295 -4.444 1.370 19 HG23 ILE 1 HG23 ILE 1 -8.846 -6.046 0.882 20 HD11 ILE 1 HD11 ILE 1 -6.936 -9.077 -0.233 21 HD12 ILE 1 HD12 ILE 1 -8.274 -8.047 0.272 22 HD13 ILE 1 HD13 ILE 1 -7.092 -8.599 1.458 23 H ALA 2 H ALA 2 -3.521 -5.900 0.138 24 HA ALA 2 HA ALA 2 -1.947 -5.407 2.509 25 HB1 ALA 2 HB1 ALA 2 -1.470 -7.761 2.974 26 HB2 ALA 2 HB2 ALA 2 -2.632 -8.243 1.737 27 HB3 ALA 2 HB3 ALA 2 -3.184 -7.399 3.184 28 H DHA 3 H DHA 3 -0.173 -4.693 1.648 29 HB1 DHA 3 HB1 DHA 3 0.723 -6.643 -1.373 30 HB2 DHA 3 HB2 DHA 3 2.288 -5.654 -1.611 31 H ALA 4 H ALA 4 3.327 -4.364 -0.982 32 HA ALA 4 HA ALA 4 3.533 -2.176 0.986 33 HB1 ALA 4 HB1 ALA 4 5.809 -3.773 -0.184 34 HB2 ALA 4 HB2 ALA 4 5.182 -3.924 1.457 35 HB3 ALA 4 HB3 ALA 4 5.956 -2.425 0.944 36 H SER 5 H SER 5 3.786 -0.182 0.182 37 HB2 SER 5 HB2 SER 5 5.756 -0.347 -2.959 38 HB3 SER 5 HB3 SER 5 5.771 1.415 -3.031 39 HB BB9 6 HB BB9 6 1.545 -0.382 -5.822 40 H THR 7 H THR 7 0.010 2.032 -2.293 41 HA THR 7 HA THR 7 -2.342 2.339 -4.035 42 HB THR 7 HB THR 7 -2.957 0.629 -2.450 43 HG1 THR 7 HG1 THR 7 -4.663 1.974 -2.778 44 HG21 THR 7 HG21 THR 7 -1.230 1.233 -0.737 45 HG22 THR 7 HG22 THR 7 -2.824 0.884 -0.073 46 HG23 THR 7 HG23 THR 7 -2.279 2.554 -0.227 47 H DBU 8 H1 DBU 8 -3.690 4.145 -3.480 48 HB DBU 8 HB1 DBU 8 -2.962 8.032 -3.355 49 HG1 DBU 8 HG1 DBU 8 -1.257 6.153 -4.867 50 HG2 DBU 8 HG2 DBU 8 -1.974 7.628 -5.513 51 HG3 DBU 8 HG3 DBU 8 -2.867 6.110 -5.585 52 HB BB9 9 HB2 BB9 9 -5.013 8.230 1.241 53 H TS9 10 HN1 TS9 10 -4.569 3.725 0.759 54 HA TS9 10 HA TS9 10 -6.060 3.654 3.252 55 HG3 TS9 10 HG3 TS9 10 -3.919 1.560 1.550 56 HG21 TS9 10 HG21 TS9 10 -6.522 -0.029 2.860 57 HG22 TS9 10 HG22 TS9 10 -6.674 1.319 3.987 58 HG23 TS9 10 HG23 TS9 10 -5.102 0.567 3.715 59 HG1 TS9 10 HG1 TS9 10 -6.934 2.957 0.696 60 HD2 TS9 10 HD2 TS9 10 -8.939 2.502 1.848 61 HD11 TS9 10 HD11 TS9 10 -6.937 0.889 -0.441 62 HD12 TS9 10 HD12 TS9 10 -8.584 1.122 0.146 63 HD13 TS9 10 HD13 TS9 10 -7.495 0.017 0.987 64 HB BB9 11 HB BB9 11 -2.008 3.074 6.443 65 H THR 12 H THR 12 -1.116 1.509 2.265 66 HA THR 12 HA THR 12 1.551 1.123 3.455 67 HB THR 12 HB THR 12 1.803 -0.938 2.052 68 HG21 THR 12 HG21 THR 12 0.424 -2.380 3.474 69 HG22 THR 12 HG22 THR 12 -0.502 -0.977 4.010 70 HG23 THR 12 HG23 THR 12 1.206 -1.118 4.427 71 HB BB9 13 HB BB9 13 1.812 3.868 -1.290 72 HC BB9 13 HC BB9 13 4.150 2.763 -1.770 73 HB2 MH6 14 HB2 MH6 14 6.754 -0.406 -0.870 74 HB3 MH6 14 HB3 MH6 14 7.598 0.903 -1.687 75 HB BB9 15 HB BB9 15 8.901 2.906 3.732 76 H DHA 16 HN DHA 16 10.295 0.037 0.552 77 HB1 DHA 16 HB1 DHA 16 13.034 0.244 3.029 78 HB2 DHA 16 HB2 DHA 16 14.109 -0.906 2.035 79 HN1 NH2 17 HT1 DHA 16 13.603 -2.505 -0.976 80 HN2 NH2 17 HT2 DHA 16 14.236 -1.917 0.492 Start of MODEL 18 1 HC3 QUA 0 HC3 QUA 0 0.326 -1.998 -2.411 2 HC8 QUA 0 HC8 QUA 0 -4.571 -2.178 0.598 3 H16 QUA 0 H16 QUA 0 -4.585 0.002 -0.396 4 HC71 QUA 0 HC71 QUA 0 -6.583 -2.793 -0.893 5 H13 QUA 0 H13 QUA 0 -2.235 -2.507 -4.966 6 H15 QUA 0 H15 QUA 0 -0.368 -1.749 -5.561 7 HC5 QUA 0 HC5 QUA 0 -4.116 -2.861 -4.250 8 H141 QUA 0 H141 QUA 0 -0.574 -4.710 -3.745 9 H142 QUA 0 H142 QUA 0 -1.160 -4.658 -5.407 10 H143 QUA 0 H143 QUA 0 -2.305 -4.783 -4.073 11 HC6 QUA 0 HC6 QUA 0 -6.173 -3.387 -3.258 12 H ILE 1 H ILE 1 -4.314 -4.592 -0.662 13 HA ILE 1 HA ILE 1 -6.130 -3.675 1.175 14 HB ILE 1 HB ILE 1 -6.868 -5.998 1.967 15 HG12 ILE 1 HG12 ILE 1 -6.485 -6.663 -0.959 16 HG13 ILE 1 HG13 ILE 1 -5.390 -7.200 0.309 17 HG21 ILE 1 HG21 ILE 1 -8.911 -5.879 0.685 18 HG22 ILE 1 HG22 ILE 1 -8.115 -4.910 -0.553 19 HG23 ILE 1 HG23 ILE 1 -8.358 -4.248 1.063 20 HD11 ILE 1 HD11 ILE 1 -7.283 -8.378 1.377 21 HD12 ILE 1 HD12 ILE 1 -6.906 -8.969 -0.241 22 HD13 ILE 1 HD13 ILE 1 -8.296 -7.914 0.011 23 H ALA 2 H ALA 2 -3.581 -5.813 0.161 24 HA ALA 2 HA ALA 2 -2.066 -5.159 2.527 25 HB1 ALA 2 HB1 ALA 2 -3.341 -7.091 3.318 26 HB2 ALA 2 HB2 ALA 2 -1.619 -7.460 3.202 27 HB3 ALA 2 HB3 ALA 2 -2.732 -8.047 1.967 28 H DHA 3 H DHA 3 -0.230 -4.571 1.704 29 HB1 DHA 3 HB1 DHA 3 0.593 -6.607 -1.277 30 HB2 DHA 3 HB2 DHA 3 2.185 -5.669 -1.546 31 H ALA 4 H ALA 4 3.252 -4.373 -0.969 32 HA ALA 4 HA ALA 4 3.564 -2.201 1.004 33 HB1 ALA 4 HB1 ALA 4 5.148 -4.061 1.394 34 HB2 ALA 4 HB2 ALA 4 5.950 -2.542 0.993 35 HB3 ALA 4 HB3 ALA 4 5.799 -3.809 -0.225 36 H SER 5 H SER 5 3.827 -0.215 0.196 37 HB2 SER 5 HB2 SER 5 5.785 -0.376 -2.945 38 HB3 SER 5 HB3 SER 5 5.777 1.385 -3.036 39 HB BB9 6 HB BB9 6 1.593 -0.465 -5.817 40 H THR 7 H THR 7 0.011 1.977 -2.329 41 HA THR 7 HA THR 7 -2.342 2.190 -4.088 42 HB THR 7 HB THR 7 -2.910 0.567 -2.388 43 HG1 THR 7 HG1 THR 7 -4.445 2.297 -2.978 44 HG21 THR 7 HG21 THR 7 -1.214 1.297 -0.715 45 HG22 THR 7 HG22 THR 7 -2.813 1.020 -0.026 46 HG23 THR 7 HG23 THR 7 -2.254 2.665 -0.318 47 H DBU 8 H1 DBU 8 -3.866 3.920 -3.153 48 HB DBU 8 HB1 DBU 8 -3.197 7.860 -3.409 49 HG1 DBU 8 HG1 DBU 8 -2.338 7.382 -5.606 50 HG2 DBU 8 HG2 DBU 8 -3.122 5.804 -5.534 51 HG3 DBU 8 HG3 DBU 8 -1.483 6.002 -4.913 52 HB BB9 9 HB2 BB9 9 -5.029 8.192 1.277 53 H TS9 10 HN1 TS9 10 -4.561 3.680 0.908 54 HA TS9 10 HA TS9 10 -6.013 3.700 3.428 55 HG3 TS9 10 HG3 TS9 10 -4.298 1.828 1.126 56 HG21 TS9 10 HG21 TS9 10 -5.373 0.650 4.020 57 HG22 TS9 10 HG22 TS9 10 -6.763 0.087 3.096 58 HG23 TS9 10 HG23 TS9 10 -6.907 1.508 4.130 59 HG1 TS9 10 HG1 TS9 10 -6.774 2.869 0.652 60 HD2 TS9 10 HD2 TS9 10 -8.752 2.260 2.473 61 HD11 TS9 10 HD11 TS9 10 -7.042 0.443 0.183 62 HD12 TS9 10 HD12 TS9 10 -8.549 1.353 0.110 63 HD13 TS9 10 HD13 TS9 10 -8.190 0.354 1.518 64 HB BB9 11 HB BB9 11 -1.954 2.884 6.550 65 H THR 12 H THR 12 -1.094 1.552 2.285 66 HA THR 12 HA THR 12 1.565 1.067 3.448 67 HB THR 12 HB THR 12 1.770 -0.985 2.053 68 HG21 THR 12 HG21 THR 12 -0.598 -1.010 3.931 69 HG22 THR 12 HG22 THR 12 1.090 -1.140 4.422 70 HG23 THR 12 HG23 THR 12 0.358 -2.408 3.440 71 HB BB9 13 HB BB9 13 1.829 3.844 -1.282 72 HC BB9 13 HC BB9 13 4.151 2.724 -1.776 73 HB2 MH6 14 HB2 MH6 14 6.800 -0.400 -0.866 74 HB3 MH6 14 HB3 MH6 14 7.616 0.916 -1.698 75 HB BB9 15 HB BB9 15 8.894 2.953 3.725 76 H DHA 16 HN DHA 16 10.393 0.176 0.505 77 HB1 DHA 16 HB1 DHA 16 13.220 0.710 2.832 78 HB2 DHA 16 HB2 DHA 16 14.321 -0.438 1.862 79 HN1 NH2 17 HT1 DHA 16 13.768 -2.302 -0.986 80 HN2 NH2 17 HT2 DHA 16 14.437 -1.559 0.394 Start of MODEL 19 1 HC3 QUA 0 HC3 QUA 0 0.208 -1.947 -2.416 2 HC8 QUA 0 HC8 QUA 0 -4.556 -2.340 0.781 3 H16 QUA 0 H16 QUA 0 -5.494 -0.609 -1.268 4 HC71 QUA 0 HC71 QUA 0 -6.626 -2.917 -0.657 5 H13 QUA 0 H13 QUA 0 -2.444 -2.467 -4.876 6 H15 QUA 0 H15 QUA 0 0.328 -2.758 -4.616 7 HC5 QUA 0 HC5 QUA 0 -4.282 -2.881 -4.096 8 H141 QUA 0 H141 QUA 0 -2.286 -4.769 -3.824 9 H142 QUA 0 H142 QUA 0 -0.536 -4.612 -3.978 10 H143 QUA 0 H143 QUA 0 -1.555 -4.588 -5.418 11 HC6 QUA 0 HC6 QUA 0 -6.289 -3.468 -3.044 12 H ILE 1 H ILE 1 -4.347 -4.722 -0.570 13 HA ILE 1 HA ILE 1 -6.052 -3.831 1.388 14 HB ILE 1 HB ILE 1 -6.768 -6.137 2.192 15 HG12 ILE 1 HG12 ILE 1 -6.488 -6.849 -0.734 16 HG13 ILE 1 HG13 ILE 1 -5.329 -7.349 0.493 17 HG21 ILE 1 HG21 ILE 1 -8.102 -5.129 -0.315 18 HG22 ILE 1 HG22 ILE 1 -8.276 -4.388 1.275 19 HG23 ILE 1 HG23 ILE 1 -8.850 -6.032 1.003 20 HD11 ILE 1 HD11 ILE 1 -6.812 -9.160 0.096 21 HD12 ILE 1 HD12 ILE 1 -8.225 -8.124 0.287 22 HD13 ILE 1 HD13 ILE 1 -7.206 -8.488 1.679 23 H ALA 2 H ALA 2 -3.551 -5.917 0.184 24 HA ALA 2 HA ALA 2 -1.935 -5.353 2.511 25 HB1 ALA 2 HB1 ALA 2 -1.426 -7.677 3.036 26 HB2 ALA 2 HB2 ALA 2 -2.582 -8.216 1.816 27 HB3 ALA 2 HB3 ALA 2 -3.146 -7.348 3.245 28 H DHA 3 H DHA 3 -0.169 -4.666 1.632 29 HB1 DHA 3 HB1 DHA 3 0.691 -6.653 -1.374 30 HB2 DHA 3 HB2 DHA 3 2.258 -5.672 -1.638 31 H ALA 4 H ALA 4 3.291 -4.352 -1.045 32 HA ALA 4 HA ALA 4 3.547 -2.192 0.948 33 HB1 ALA 4 HB1 ALA 4 5.167 -3.972 1.393 34 HB2 ALA 4 HB2 ALA 4 5.965 -2.480 0.894 35 HB3 ALA 4 HB3 ALA 4 5.791 -3.813 -0.249 36 H SER 5 H SER 5 3.814 -0.193 0.166 37 HB2 SER 5 HB2 SER 5 5.808 -0.323 -2.954 38 HB3 SER 5 HB3 SER 5 5.821 1.439 -3.012 39 HB BB9 6 HB BB9 6 1.653 -0.338 -5.880 40 H THR 7 H THR 7 0.030 2.040 -2.364 41 HA THR 7 HA THR 7 -2.307 2.272 -4.143 42 HB THR 7 HB THR 7 -2.916 0.643 -2.483 43 HG1 THR 7 HG1 THR 7 -4.758 1.624 -1.841 44 HG21 THR 7 HG21 THR 7 -2.209 2.665 -0.357 45 HG22 THR 7 HG22 THR 7 -1.186 1.301 -0.807 46 HG23 THR 7 HG23 THR 7 -2.782 1.015 -0.114 47 H DBU 8 H1 DBU 8 -3.835 3.999 -3.275 48 HB DBU 8 HB1 DBU 8 -3.203 7.938 -3.481 49 HG1 DBU 8 HG1 DBU 8 -1.485 6.076 -4.987 50 HG2 DBU 8 HG2 DBU 8 -2.314 7.474 -5.670 51 HG3 DBU 8 HG3 DBU 8 -3.123 5.907 -5.620 52 HB BB9 9 HB2 BB9 9 -5.050 8.231 1.210 53 H TS9 10 HN1 TS9 10 -4.535 3.725 0.813 54 HA TS9 10 HA TS9 10 -5.998 3.687 3.321 55 HG3 TS9 10 HG3 TS9 10 -4.868 1.604 0.478 56 HG21 TS9 10 HG21 TS9 10 -6.579 0.039 2.964 57 HG22 TS9 10 HG22 TS9 10 -6.664 1.407 4.073 58 HG23 TS9 10 HG23 TS9 10 -5.129 0.582 3.803 59 HG1 TS9 10 HG1 TS9 10 -6.858 2.970 0.724 60 HD2 TS9 10 HD2 TS9 10 -8.462 3.322 2.046 61 HD11 TS9 10 HD11 TS9 10 -6.908 0.865 -0.345 62 HD12 TS9 10 HD12 TS9 10 -8.555 1.178 0.202 63 HD13 TS9 10 HD13 TS9 10 -7.525 0.061 1.098 64 HB BB9 11 HB BB9 11 -1.925 3.038 6.472 65 H THR 12 H THR 12 -1.090 1.488 2.278 66 HA THR 12 HA THR 12 1.582 1.070 3.444 67 HB THR 12 HB THR 12 1.812 -0.969 2.003 68 HG21 THR 12 HG21 THR 12 1.263 -1.172 4.387 69 HG22 THR 12 HG22 THR 12 0.463 -2.425 3.439 70 HG23 THR 12 HG23 THR 12 -0.452 -1.028 4.005 71 HB BB9 13 HB BB9 13 1.816 3.852 -1.283 72 HC BB9 13 HC BB9 13 4.171 2.773 -1.756 73 HB2 MH6 14 HB2 MH6 14 6.781 -0.396 -0.852 74 HB3 MH6 14 HB3 MH6 14 7.633 0.917 -1.651 75 HB BB9 15 HB BB9 15 8.836 2.904 3.813 76 H DHA 16 HN DHA 16 10.350 0.095 0.630 77 HB1 DHA 16 HB1 DHA 16 13.101 0.506 3.069 78 HB2 DHA 16 HB2 DHA 16 14.199 -0.665 2.126 79 HN1 NH2 17 HT1 DHA 16 13.704 -2.468 -0.766 80 HN2 NH2 17 HT2 DHA 16 14.338 -1.766 0.649 Start of MODEL 20 1 HC3 QUA 0 HC3 QUA 0 0.283 -1.999 -2.383 2 HC8 QUA 0 HC8 QUA 0 -4.563 -2.219 0.709 3 H16 QUA 0 H16 QUA 0 -5.747 -0.674 -1.301 4 HC71 QUA 0 HC71 QUA 0 -6.607 -2.799 -0.758 5 H13 QUA 0 H13 QUA 0 -2.320 -2.494 -4.896 6 H15 QUA 0 H15 QUA 0 0.099 -2.856 -5.396 7 HC5 QUA 0 HC5 QUA 0 -4.189 -2.879 -4.149 8 H141 QUA 0 H141 QUA 0 -1.218 -4.636 -5.373 9 H142 QUA 0 H142 QUA 0 -2.386 -4.777 -4.060 10 H143 QUA 0 H143 QUA 0 -0.660 -4.711 -3.703 11 HC6 QUA 0 HC6 QUA 0 -6.231 -3.405 -3.128 12 H ILE 1 H ILE 1 -4.369 -4.649 -0.601 13 HA ILE 1 HA ILE 1 -6.074 -3.675 1.327 14 HB ILE 1 HB ILE 1 -6.778 -5.977 2.192 15 HG12 ILE 1 HG12 ILE 1 -6.526 -6.698 -0.736 16 HG13 ILE 1 HG13 ILE 1 -5.384 -7.221 0.496 17 HG21 ILE 1 HG21 ILE 1 -8.304 -4.239 1.316 18 HG22 ILE 1 HG22 ILE 1 -8.880 -5.878 1.014 19 HG23 ILE 1 HG23 ILE 1 -8.145 -4.949 -0.292 20 HD11 ILE 1 HD11 ILE 1 -8.311 -7.908 0.360 21 HD12 ILE 1 HD12 ILE 1 -7.215 -8.382 1.658 22 HD13 ILE 1 HD13 ILE 1 -6.953 -8.981 0.020 23 H ALA 2 H ALA 2 -3.529 -5.694 0.169 24 HA ALA 2 HA ALA 2 -1.935 -5.109 2.489 25 HB1 ALA 2 HB1 ALA 2 -2.646 -7.983 1.909 26 HB2 ALA 2 HB2 ALA 2 -3.134 -7.052 3.325 27 HB3 ALA 2 HB3 ALA 2 -1.433 -7.440 3.068 28 H DHA 3 H DHA 3 -0.111 -4.538 1.652 29 HB1 DHA 3 HB1 DHA 3 0.667 -6.552 -1.360 30 HB2 DHA 3 HB2 DHA 3 2.269 -5.630 -1.625 31 H ALA 4 H ALA 4 3.361 -4.373 -1.025 32 HA ALA 4 HA ALA 4 3.707 -2.216 0.961 33 HB1 ALA 4 HB1 ALA 4 5.328 -4.028 1.287 34 HB2 ALA 4 HB2 ALA 4 6.113 -2.528 0.791 35 HB3 ALA 4 HB3 ALA 4 5.877 -3.828 -0.377 36 H SER 5 H SER 5 3.831 -0.216 0.168 37 HB2 SER 5 HB2 SER 5 5.779 -0.283 -2.995 38 HB3 SER 5 HB3 SER 5 5.766 1.479 -3.028 39 HB BB9 6 HB BB9 6 1.565 -0.379 -5.816 40 H THR 7 H THR 7 0.004 2.002 -2.276 41 HA THR 7 HA THR 7 -2.379 2.203 -4.001 42 HB THR 7 HB THR 7 -2.918 0.564 -2.322 43 HG1 THR 7 HG1 THR 7 -4.608 1.984 -2.750 44 HG21 THR 7 HG21 THR 7 -2.750 0.955 0.043 45 HG22 THR 7 HG22 THR 7 -2.215 2.614 -0.219 46 HG23 THR 7 HG23 THR 7 -1.173 1.268 -0.678 47 H DBU 8 H1 DBU 8 -3.813 3.966 -3.406 48 HB DBU 8 HB1 DBU 8 -3.241 7.887 -3.511 49 HG1 DBU 8 HG1 DBU 8 -3.129 5.817 -5.630 50 HG2 DBU 8 HG2 DBU 8 -1.494 6.071 -5.018 51 HG3 DBU 8 HG3 DBU 8 -2.394 7.418 -5.717 52 HB BB9 9 HB2 BB9 9 -5.077 8.187 1.181 53 H TS9 10 HN1 TS9 10 -4.547 3.684 0.793 54 HA TS9 10 HA TS9 10 -6.059 3.656 3.276 55 HG3 TS9 10 HG3 TS9 10 -4.832 0.295 1.425 56 HG21 TS9 10 HG21 TS9 10 -6.758 1.337 4.002 57 HG22 TS9 10 HG22 TS9 10 -5.204 0.545 3.736 58 HG23 TS9 10 HG23 TS9 10 -6.635 -0.012 2.876 59 HG1 TS9 10 HG1 TS9 10 -6.942 2.963 0.679 60 HD2 TS9 10 HD2 TS9 10 -8.399 1.798 2.827 61 HD11 TS9 10 HD11 TS9 10 -7.859 0.131 1.162 62 HD12 TS9 10 HD12 TS9 10 -7.015 0.737 -0.262 63 HD13 TS9 10 HD13 TS9 10 -8.649 1.291 0.096 64 HB BB9 11 HB BB9 11 -2.067 2.879 6.496 65 H THR 12 H THR 12 -1.103 1.523 2.263 66 HA THR 12 HA THR 12 1.544 1.088 3.474 67 HB THR 12 HB THR 12 1.799 -0.959 2.053 68 HG21 THR 12 HG21 THR 12 0.430 -2.413 3.462 69 HG22 THR 12 HG22 THR 12 -0.522 -1.026 3.990 70 HG23 THR 12 HG23 THR 12 1.181 -1.145 4.431 71 HB BB9 13 HB BB9 13 1.833 3.872 -1.244 72 HC BB9 13 HC BB9 13 4.165 2.772 -1.729 73 HB2 MH6 14 HB2 MH6 14 6.811 -0.375 -0.928 74 HB3 MH6 14 HB3 MH6 14 7.612 0.979 -1.712 75 HB BB9 15 HB BB9 15 8.892 2.779 3.797 76 H DHA 16 HN DHA 16 10.331 0.031 0.529 77 HB1 DHA 16 HB1 DHA 16 13.189 0.504 2.827 78 HB2 DHA 16 HB2 DHA 16 14.238 -0.706 1.877 79 HN1 NH2 17 HT1 DHA 16 13.589 -2.628 -0.911 80 HN2 NH2 17 HT2 DHA 16 14.298 -1.868 0.438
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