NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
538871 | 2ld2 | 17644 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 MET 1 1HT MET 1 -13.203 2.705 -2.338 2 H2 MET 1 2HT MET 1 -11.606 2.401 -1.857 3 H3 MET 1 3HT MET 1 -12.839 2.496 -0.697 4 HA MET 1 HA MET 1 -13.738 0.441 -1.261 5 HB2 MET 1 2HB MET 1 -13.388 1.363 -3.769 6 HB3 MET 1 1HB MET 1 -12.062 0.204 -3.725 7 HG2 MET 1 2HG MET 1 -13.711 -1.525 -2.913 8 HG3 MET 1 1HG MET 1 -14.998 -0.356 -3.214 9 HE1 MET 1 3HE MET 1 -13.743 1.099 -6.081 10 HE2 MET 1 1HE MET 1 -15.274 0.909 -5.219 11 HE3 MET 1 2HE MET 1 -15.098 0.291 -6.860 12 H ALA 2 H ALA 2 -12.691 -0.893 0.193 13 HA ALA 2 HA ALA 2 -9.745 -1.009 0.275 14 HB1 ALA 2 1HB ALA 2 -10.097 -1.947 2.375 15 HB2 ALA 2 2HB ALA 2 -11.541 -2.814 1.866 16 HB3 ALA 2 3HB ALA 2 -11.619 -1.083 2.183 17 H THR 3 H THR 3 -10.147 -1.891 -2.144 18 HA THR 3 HA THR 3 -10.648 -4.811 -2.194 19 HB THR 3 HB THR 3 -10.058 -4.115 -4.737 20 HG1 THR 3 1HG THR 3 -10.221 -2.018 -5.083 21 HG21 THR 3 3HG2 THR 3 -12.469 -3.582 -5.025 22 HG22 THR 3 1HG2 THR 3 -12.620 -3.403 -3.273 23 HG23 THR 3 2HG2 THR 3 -12.225 -4.973 -3.970 24 H LEU 4 H LEU 4 -8.114 -2.609 -3.464 25 HA LEU 4 HA LEU 4 -6.137 -4.811 -3.199 26 HB2 LEU 4 2HB LEU 4 -6.449 -2.287 -4.757 27 HB3 LEU 4 1HB LEU 4 -4.799 -2.771 -4.366 28 HG LEU 4 HG LEU 4 -6.860 -4.513 -5.770 29 HD11 LEU 4 1HD1 LEU 4 -5.867 -2.597 -7.104 30 HD12 LEU 4 2HD1 LEU 4 -5.520 -4.200 -7.754 31 HD13 LEU 4 3HD1 LEU 4 -4.285 -3.329 -6.844 32 HD21 LEU 4 3HD2 LEU 4 -4.419 -5.675 -6.164 33 HD22 LEU 4 1HD2 LEU 4 -5.534 -6.150 -4.882 34 HD23 LEU 4 2HD2 LEU 4 -4.214 -5.028 -4.536 35 H GLU 5 H GLU 5 -7.246 -3.234 -0.860 36 HA GLU 5 HA GLU 5 -5.561 -1.287 0.199 37 HB2 GLU 5 2HB GLU 5 -6.152 -2.517 2.429 38 HB3 GLU 5 1HB GLU 5 -7.454 -1.847 1.455 39 HG2 GLU 5 2HG GLU 5 -8.388 -3.912 1.558 40 HG3 GLU 5 1HG GLU 5 -7.145 -4.418 0.419 41 H LYS 6 H LYS 6 -4.894 -4.735 -0.120 42 HA LYS 6 HA LYS 6 -2.627 -4.851 1.641 43 HB2 LYS 6 2HB LYS 6 -4.169 -6.579 0.110 44 HB3 LYS 6 1HB LYS 6 -2.610 -6.612 -0.718 45 HG2 LYS 6 2HG LYS 6 -1.871 -6.767 1.938 46 HG3 LYS 6 1HG LYS 6 -3.361 -7.708 1.904 47 HD2 LYS 6 2HD LYS 6 -0.894 -8.130 0.194 48 HD3 LYS 6 1HD LYS 6 -1.533 -9.217 1.426 49 HE2 LYS 6 2HE LYS 6 -2.907 -8.492 -1.201 50 HE3 LYS 6 1HE LYS 6 -2.165 -10.053 -0.807 51 HZ1 LYS 6 3HZ LYS 6 -4.159 -10.579 0.043 52 HZ2 LYS 6 1HZ LYS 6 -4.703 -8.979 0.014 53 HZ3 LYS 6 2HZ LYS 6 -3.792 -9.535 1.325 54 H LEU 7 H LEU 7 -2.941 -4.008 -1.795 55 HA LEU 7 HA LEU 7 -0.362 -4.122 -2.762 56 HB2 LEU 7 2HB LEU 7 -2.745 -2.469 -3.093 57 HB3 LEU 7 1HB LEU 7 -1.275 -1.575 -3.455 58 HG LEU 7 HG LEU 7 -2.503 -3.028 -5.276 59 HD11 LEU 7 1HD1 LEU 7 -0.237 -3.299 -6.377 60 HD12 LEU 7 2HD1 LEU 7 0.491 -2.859 -4.836 61 HD13 LEU 7 3HD1 LEU 7 -0.508 -1.693 -5.701 62 HD21 LEU 7 3HD2 LEU 7 -0.463 -5.063 -4.526 63 HD22 LEU 7 1HD2 LEU 7 -1.978 -5.275 -5.396 64 HD23 LEU 7 2HD2 LEU 7 -1.988 -5.086 -3.642 65 H MET 8 H MET 8 -1.563 -1.909 -0.282 66 HA MET 8 HA MET 8 0.672 -0.084 -0.410 67 HB2 MET 8 2HB MET 8 -1.325 -0.841 1.758 68 HB3 MET 8 1HB MET 8 -0.190 0.499 1.923 69 HG2 MET 8 2HG MET 8 -1.120 1.352 -0.314 70 HG3 MET 8 1HG MET 8 -2.428 0.193 -0.082 71 HE1 MET 8 3HE MET 8 -4.494 3.144 0.859 72 HE2 MET 8 1HE MET 8 -4.627 1.415 0.520 73 HE3 MET 8 2HE MET 8 -3.655 2.450 -0.521 74 H LYS 9 H LYS 9 -0.023 -2.610 2.069 75 HA LYS 9 HA LYS 9 2.666 -2.580 3.098 76 HB2 LYS 9 2HB LYS 9 0.379 -3.533 4.053 77 HB3 LYS 9 1HB LYS 9 0.878 -5.002 3.209 78 HG2 LYS 9 2HG LYS 9 1.615 -4.897 5.630 79 HG3 LYS 9 1HG LYS 9 2.932 -5.114 4.479 80 HD2 LYS 9 2HD LYS 9 3.765 -2.995 4.821 81 HD3 LYS 9 1HD LYS 9 2.178 -2.317 5.188 82 HE2 LYS 9 2HE LYS 9 3.265 -2.321 7.292 83 HE3 LYS 9 1HE LYS 9 2.299 -3.804 7.336 84 HZ1 LYS 9 3HZ LYS 9 4.436 -4.508 7.917 85 HZ2 LYS 9 1HZ LYS 9 5.190 -3.517 6.770 86 HZ3 LYS 9 2HZ LYS 9 4.336 -4.892 6.267 87 H ALA 10 H ALA 10 1.009 -4.391 0.586 88 HA ALA 10 HA ALA 10 2.917 -6.391 -0.119 89 HB1 ALA 10 1HB ALA 10 0.819 -6.244 -1.317 90 HB2 ALA 10 2HB ALA 10 2.043 -5.750 -2.491 91 HB3 ALA 10 3HB ALA 10 1.077 -4.536 -1.660 92 H PHE 11 H PHE 11 2.380 -3.236 -1.517 93 HA PHE 11 HA PHE 11 4.691 -3.132 -3.087 94 HB2 PHE 11 2HB PHE 11 2.513 -1.751 -3.073 95 HB3 PHE 11 1HB PHE 11 3.381 -0.736 -1.913 96 HD1 PHE 11 1HD PHE 11 3.442 -2.193 -5.235 97 HD2 PHE 11 2HD PHE 11 5.330 0.432 -2.447 98 HE1 PHE 11 1HE PHE 11 4.810 -1.218 -7.112 99 HE2 PHE 11 2HE PHE 11 6.704 1.442 -4.293 100 HZ PHE 11 HZ PHE 11 6.442 0.599 -6.625 101 H GLU 12 H GLU 12 4.068 -1.540 0.033 102 HA GLU 12 HA GLU 12 6.602 -0.340 -0.042 103 HB2 GLU 12 2HB GLU 12 4.462 -0.806 1.934 104 HB3 GLU 12 1HB GLU 12 6.048 -0.798 2.700 105 HG2 GLU 12 2HG GLU 12 6.480 1.372 1.372 106 HG3 GLU 12 1HG GLU 12 4.739 1.398 1.090 107 H SER 13 H SER 13 5.468 -3.486 1.197 108 HA SER 13 HA SER 13 7.967 -4.493 2.211 109 HB2 SER 13 2HB SER 13 5.471 -5.739 1.027 110 HB3 SER 13 1HB SER 13 6.776 -6.708 1.707 111 HG SER 13 HG SER 13 4.825 -5.269 2.948 112 H LEU 14 H LEU 14 6.788 -3.845 -0.934 113 HA LEU 14 HA LEU 14 8.607 -5.613 -2.414 114 HB2 LEU 14 2HB LEU 14 6.233 -5.162 -3.050 115 HB3 LEU 14 1HB LEU 14 6.588 -3.452 -3.142 116 HG LEU 14 HG LEU 14 7.392 -5.646 -5.032 117 HD11 LEU 14 1HD1 LEU 14 6.487 -3.893 -6.592 118 HD12 LEU 14 2HD1 LEU 14 6.111 -2.900 -5.186 119 HD13 LEU 14 3HD1 LEU 14 5.312 -4.458 -5.404 120 HD21 LEU 14 3HD2 LEU 14 9.485 -4.466 -4.692 121 HD22 LEU 14 1HD2 LEU 14 8.670 -2.907 -4.713 122 HD23 LEU 14 2HD2 LEU 14 8.784 -3.863 -6.188 123 H LYS 15 H LYS 15 8.037 -2.218 -1.711 124 HA LYS 15 HA LYS 15 10.073 -0.899 -3.086 125 HB2 LYS 15 2HB LYS 15 8.774 0.520 -1.833 126 HB3 LYS 15 1HB LYS 15 8.356 -0.733 -0.713 127 HG2 LYS 15 2HG LYS 15 9.488 0.791 0.597 128 HG3 LYS 15 1HG LYS 15 10.712 -0.414 0.234 129 HD2 LYS 15 2HD LYS 15 11.583 1.014 -1.598 130 HD3 LYS 15 1HD LYS 15 10.350 2.223 -1.234 131 HE2 LYS 15 2HE LYS 15 12.288 1.289 0.902 132 HE3 LYS 15 1HE LYS 15 12.714 2.590 -0.226 133 HZ1 LYS 15 3HZ LYS 15 11.486 3.195 1.937 134 HZ2 LYS 15 1HZ LYS 15 10.101 2.618 1.144 135 HZ3 LYS 15 2HZ LYS 15 10.983 3.911 0.487 136 H SER 16 H SER 16 10.007 -2.576 -0.040 137 HA SER 16 HA SER 16 12.492 -2.503 1.105 138 HB2 SER 16 2HB SER 16 10.272 -4.321 0.862 139 HB3 SER 16 1HB SER 16 11.766 -5.253 0.872 140 HG SER 16 HG SER 16 12.338 -3.926 2.771 141 H PHE 17 H PHE 17 11.677 -4.863 -1.442 142 HA PHE 17 HA PHE 17 14.561 -5.201 -2.033 143 HB2 PHE 17 2HB PHE 17 13.700 -7.250 -3.188 144 HB3 PHE 17 1HB PHE 17 13.309 -7.195 -1.482 145 HD1 PHE 17 1HD PHE 17 11.832 -6.127 -4.771 146 HD2 PHE 17 2HD PHE 17 11.143 -7.756 -0.863 147 HE1 PHE 17 1HE PHE 17 9.450 -6.464 -5.333 148 HE2 PHE 17 2HE PHE 17 8.753 -8.093 -1.420 149 HZ PHE 17 HZ PHE 17 7.907 -7.476 -3.672 150 HN1 NH2 18 1H PHE 17 12.850 -2.856 -3.041 151 HN2 NH2 18 2H PHE 17 12.981 -2.932 -4.728 Start of MODEL 2 1 H1 MET 1 1HT MET 1 -7.678 5.339 -5.403 2 H2 MET 1 2HT MET 1 -8.222 3.855 -4.778 3 H3 MET 1 3HT MET 1 -6.563 4.185 -4.874 4 HA MET 1 HA MET 1 -6.808 5.979 -3.232 5 HB2 MET 1 2HB MET 1 -9.373 5.980 -4.131 6 HB3 MET 1 1HB MET 1 -9.580 5.033 -2.656 7 HG2 MET 1 2HG MET 1 -7.895 7.201 -1.963 8 HG3 MET 1 1HG MET 1 -9.205 7.882 -2.929 9 HE1 MET 1 3HE MET 1 -12.382 7.262 -1.074 10 HE2 MET 1 1HE MET 1 -11.704 6.679 -2.605 11 HE3 MET 1 2HE MET 1 -11.473 8.356 -2.118 12 H ALA 2 H ALA 2 -8.094 5.133 -0.810 13 HA ALA 2 HA ALA 2 -6.378 2.914 -0.044 14 HB1 ALA 2 1HB ALA 2 -8.654 3.749 1.680 15 HB2 ALA 2 2HB ALA 2 -7.548 5.038 1.197 16 HB3 ALA 2 3HB ALA 2 -6.935 3.631 2.067 17 H THR 3 H THR 3 -7.927 1.893 -2.103 18 HA THR 3 HA THR 3 -10.159 0.351 -0.879 19 HB THR 3 HB THR 3 -10.195 -0.295 -3.482 20 HG1 THR 3 1HG THR 3 -8.954 0.924 -4.660 21 HG21 THR 3 3HG2 THR 3 -11.256 2.264 -3.615 22 HG22 THR 3 1HG2 THR 3 -11.296 1.913 -1.886 23 HG23 THR 3 2HG2 THR 3 -12.103 0.837 -3.023 24 H LEU 4 H LEU 4 -7.335 -0.212 -2.993 25 HA LEU 4 HA LEU 4 -7.242 -3.064 -2.282 26 HB2 LEU 4 2HB LEU 4 -6.132 -1.214 -4.293 27 HB3 LEU 4 1HB LEU 4 -4.989 -2.446 -3.764 28 HG LEU 4 HG LEU 4 -7.714 -3.454 -4.278 29 HD11 LEU 4 1HD1 LEU 4 -6.539 -1.674 -6.173 30 HD12 LEU 4 2HD1 LEU 4 -7.987 -2.659 -6.361 31 HD13 LEU 4 3HD1 LEU 4 -6.415 -3.309 -6.825 32 HD21 LEU 4 3HD2 LEU 4 -5.904 -4.978 -3.791 33 HD22 LEU 4 1HD2 LEU 4 -4.896 -4.259 -5.051 34 HD23 LEU 4 2HD2 LEU 4 -6.330 -5.186 -5.489 35 H GLU 5 H GLU 5 -6.956 -1.911 0.063 36 HA GLU 5 HA GLU 5 -4.598 -0.775 1.006 37 HB2 GLU 5 2HB GLU 5 -5.120 -2.236 3.095 38 HB3 GLU 5 1HB GLU 5 -6.359 -1.114 2.539 39 HG2 GLU 5 2HG GLU 5 -7.793 -2.831 2.323 40 HG3 GLU 5 1HG GLU 5 -6.737 -3.551 1.111 41 H LYS 6 H LYS 6 -5.133 -4.225 0.263 42 HA LYS 6 HA LYS 6 -2.773 -5.343 1.275 43 HB2 LYS 6 2HB LYS 6 -4.709 -5.883 -0.897 44 HB3 LYS 6 1HB LYS 6 -3.158 -6.688 -1.066 45 HG2 LYS 6 2HG LYS 6 -4.491 -6.764 1.610 46 HG3 LYS 6 1HG LYS 6 -5.145 -7.782 0.329 47 HD2 LYS 6 2HD LYS 6 -3.259 -9.100 0.218 48 HD3 LYS 6 1HD LYS 6 -2.188 -7.803 0.744 49 HE2 LYS 6 2HE LYS 6 -2.442 -9.558 2.498 50 HE3 LYS 6 1HE LYS 6 -3.070 -7.994 3.052 51 HZ1 LYS 6 3HZ LYS 6 -5.293 -8.660 2.425 52 HZ2 LYS 6 1HZ LYS 6 -4.641 -9.845 3.446 53 HZ3 LYS 6 2HZ LYS 6 -4.725 -10.123 1.781 54 H LEU 7 H LEU 7 -3.237 -3.901 -1.955 55 HA LEU 7 HA LEU 7 -0.637 -4.271 -2.974 56 HB2 LEU 7 2HB LEU 7 -1.523 -3.066 -4.683 57 HB3 LEU 7 1HB LEU 7 -2.998 -3.032 -3.726 58 HG LEU 7 HG LEU 7 -1.874 -0.926 -2.604 59 HD11 LEU 7 1HD1 LEU 7 0.117 -1.598 -4.425 60 HD12 LEU 7 2HD1 LEU 7 -0.053 -0.037 -3.629 61 HD13 LEU 7 3HD1 LEU 7 -0.741 -0.289 -5.231 62 HD21 LEU 7 3HD2 LEU 7 -3.091 -0.996 -5.374 63 HD22 LEU 7 1HD2 LEU 7 -2.866 0.487 -4.448 64 HD23 LEU 7 2HD2 LEU 7 -3.938 -0.779 -3.842 65 H MET 8 H MET 8 -1.616 -2.259 -0.312 66 HA MET 8 HA MET 8 0.676 -0.423 -0.578 67 HB2 MET 8 2HB MET 8 -0.513 0.809 0.938 68 HB3 MET 8 1HB MET 8 -1.816 -0.335 0.646 69 HG2 MET 8 2HG MET 8 -0.954 -1.730 2.532 70 HG3 MET 8 1HG MET 8 0.258 -0.492 2.855 71 HE1 MET 8 3HE MET 8 0.006 1.633 3.411 72 HE2 MET 8 1HE MET 8 -1.255 2.309 4.450 73 HE3 MET 8 2HE MET 8 -1.382 2.451 2.697 74 H LYS 9 H LYS 9 -0.226 -3.168 1.575 75 HA LYS 9 HA LYS 9 2.298 -3.179 2.976 76 HB2 LYS 9 2HB LYS 9 -0.096 -4.341 3.363 77 HB3 LYS 9 1HB LYS 9 0.699 -5.668 2.515 78 HG2 LYS 9 2HG LYS 9 2.641 -5.361 4.160 79 HG3 LYS 9 1HG LYS 9 1.554 -4.338 5.096 80 HD2 LYS 9 2HD LYS 9 0.338 -6.894 4.301 81 HD3 LYS 9 1HD LYS 9 1.758 -7.094 5.322 82 HE2 LYS 9 2HE LYS 9 -0.653 -5.358 5.975 83 HE3 LYS 9 1HE LYS 9 -0.248 -6.911 6.732 84 HZ1 LYS 9 3HZ LYS 9 0.771 -5.442 8.158 85 HZ2 LYS 9 1HZ LYS 9 1.146 -4.329 6.944 86 HZ3 LYS 9 2HZ LYS 9 2.049 -5.760 7.091 87 H ALA 10 H ALA 10 0.993 -4.757 0.126 88 HA ALA 10 HA ALA 10 3.073 -6.509 -0.685 89 HB1 ALA 10 1HB ALA 10 0.831 -5.048 -1.824 90 HB2 ALA 10 2HB ALA 10 1.600 -6.502 -2.457 91 HB3 ALA 10 3HB ALA 10 2.213 -4.915 -2.909 92 H PHE 11 H PHE 11 2.429 -3.287 -1.762 93 HA PHE 11 HA PHE 11 4.806 -2.762 -3.080 94 HB2 PHE 11 2HB PHE 11 2.767 -1.454 -3.263 95 HB3 PHE 11 1HB PHE 11 2.928 -0.952 -1.584 96 HD1 PHE 11 1HD PHE 11 4.909 -1.166 -4.700 97 HD2 PHE 11 2HD PHE 11 4.125 0.882 -1.035 98 HE1 PHE 11 1HE PHE 11 6.532 0.625 -5.374 99 HE2 PHE 11 2HE PHE 11 5.728 2.705 -1.693 100 HZ PHE 11 HZ PHE 11 6.936 2.554 -3.866 101 H GLU 12 H GLU 12 3.864 -1.490 0.109 102 HA GLU 12 HA GLU 12 6.297 -0.282 0.653 103 HB2 GLU 12 2HB GLU 12 4.036 -1.411 2.212 104 HB3 GLU 12 1HB GLU 12 5.522 -1.199 3.131 105 HG2 GLU 12 2HG GLU 12 4.841 1.074 1.376 106 HG3 GLU 12 1HG GLU 12 3.703 0.790 2.693 107 H SER 13 H SER 13 5.320 -3.667 1.205 108 HA SER 13 HA SER 13 7.746 -4.659 2.382 109 HB2 SER 13 2HB SER 13 5.590 -5.883 0.612 110 HB3 SER 13 1HB SER 13 6.843 -6.842 1.402 111 HG SER 13 HG SER 13 4.770 -5.278 2.544 112 H LEU 14 H LEU 14 6.921 -3.675 -0.822 113 HA LEU 14 HA LEU 14 9.285 -4.939 -2.063 114 HB2 LEU 14 2HB LEU 14 7.482 -5.260 -3.491 115 HB3 LEU 14 1HB LEU 14 6.606 -3.902 -2.812 116 HG LEU 14 HG LEU 14 7.186 -3.637 -5.221 117 HD11 LEU 14 1HD1 LEU 14 8.721 -1.519 -3.837 118 HD12 LEU 14 2HD1 LEU 14 7.076 -1.810 -3.276 119 HD13 LEU 14 3HD1 LEU 14 7.369 -1.390 -4.959 120 HD21 LEU 14 3HD2 LEU 14 9.429 -4.731 -5.132 121 HD22 LEU 14 1HD2 LEU 14 10.038 -3.344 -4.241 122 HD23 LEU 14 2HD2 LEU 14 9.468 -3.142 -5.893 123 H LYS 15 H LYS 15 7.906 -1.838 -1.202 124 HA LYS 15 HA LYS 15 9.760 -0.022 -2.338 125 HB2 LYS 15 2HB LYS 15 8.059 1.081 -1.256 126 HB3 LYS 15 1HB LYS 15 7.699 -0.311 -0.276 127 HG2 LYS 15 2HG LYS 15 8.852 0.453 1.480 128 HG3 LYS 15 1HG LYS 15 10.180 1.048 0.484 129 HD2 LYS 15 2HD LYS 15 8.726 2.988 -0.190 130 HD3 LYS 15 1HD LYS 15 7.521 2.425 0.966 131 HE2 LYS 15 2HE LYS 15 10.358 3.316 1.610 132 HE3 LYS 15 1HE LYS 15 8.855 4.142 2.066 133 HZ1 LYS 15 3HZ LYS 15 8.265 1.816 3.060 134 HZ2 LYS 15 1HZ LYS 15 9.255 2.881 3.935 135 HZ3 LYS 15 2HZ LYS 15 9.954 1.599 3.069 136 H SER 16 H SER 16 9.548 -1.785 0.626 137 HA SER 16 HA SER 16 11.658 -1.321 2.239 138 HB2 SER 16 2HB SER 16 10.490 -3.845 1.065 139 HB3 SER 16 1HB SER 16 11.701 -3.936 2.339 140 HG SER 16 HG SER 16 9.077 -2.896 2.395 141 H PHE 17 H PHE 17 12.001 -3.471 -0.586 142 HA PHE 17 HA PHE 17 14.958 -3.131 -0.455 143 HB2 PHE 17 2HB PHE 17 14.874 -5.242 -1.788 144 HB3 PHE 17 1HB PHE 17 14.063 -5.382 -0.241 145 HD1 PHE 17 1HD PHE 17 13.303 -4.416 -3.784 146 HD2 PHE 17 2HD PHE 17 11.955 -6.358 -0.201 147 HE1 PHE 17 1HE PHE 17 11.227 -5.088 -4.932 148 HE2 PHE 17 2HE PHE 17 9.879 -7.043 -1.355 149 HZ PHE 17 HZ PHE 17 9.525 -6.438 -3.744 150 HN1 NH2 18 1H PHE 17 12.638 -1.476 -1.995 151 HN2 NH2 18 2H PHE 17 13.330 -1.288 -3.532 Start of MODEL 3 1 H1 MET 1 1HT MET 1 -3.705 -2.479 -9.708 2 H2 MET 1 2HT MET 1 -3.308 -4.051 -10.210 3 H3 MET 1 3HT MET 1 -2.921 -3.532 -8.641 4 HA MET 1 HA MET 1 -5.738 -3.342 -9.310 5 HB2 MET 1 2HB MET 1 -4.725 -5.473 -10.402 6 HB3 MET 1 1HB MET 1 -4.510 -6.043 -8.747 7 HG2 MET 1 2HG MET 1 -7.189 -4.955 -9.505 8 HG3 MET 1 1HG MET 1 -6.749 -6.547 -10.119 9 HE1 MET 1 3HE MET 1 -5.736 -8.192 -8.989 10 HE2 MET 1 1HE MET 1 -6.668 -8.934 -7.679 11 HE3 MET 1 2HE MET 1 -5.152 -8.102 -7.330 12 H ALA 2 H ALA 2 -6.842 -3.237 -7.320 13 HA ALA 2 HA ALA 2 -5.275 -3.908 -4.849 14 HB1 ALA 2 1HB ALA 2 -5.692 -1.768 -3.971 15 HB2 ALA 2 2HB ALA 2 -7.034 -1.474 -5.076 16 HB3 ALA 2 3HB ALA 2 -5.373 -1.429 -5.668 17 H THR 3 H THR 3 -6.462 -5.351 -3.665 18 HA THR 3 HA THR 3 -9.307 -5.771 -4.086 19 HB THR 3 HB THR 3 -8.801 -7.073 -1.819 20 HG1 THR 3 1HG THR 3 -6.762 -7.115 -1.248 21 HG21 THR 3 3HG2 THR 3 -7.550 -8.830 -3.231 22 HG22 THR 3 1HG2 THR 3 -7.703 -7.682 -4.567 23 HG23 THR 3 2HG2 THR 3 -9.143 -8.337 -3.792 24 H LEU 4 H LEU 4 -7.337 -4.431 -1.437 25 HA LEU 4 HA LEU 4 -9.458 -2.468 -0.809 26 HB2 LEU 4 2HB LEU 4 -9.472 -4.810 0.518 27 HB3 LEU 4 1HB LEU 4 -8.257 -3.976 1.482 28 HG LEU 4 HG LEU 4 -10.104 -2.015 1.319 29 HD11 LEU 4 1HD1 LEU 4 -11.616 -4.640 1.197 30 HD12 LEU 4 2HD1 LEU 4 -11.713 -3.314 0.036 31 HD13 LEU 4 3HD1 LEU 4 -12.339 -3.103 1.673 32 HD21 LEU 4 3HD2 LEU 4 -10.715 -2.592 3.564 33 HD22 LEU 4 1HD2 LEU 4 -9.051 -3.131 3.349 34 HD23 LEU 4 2HD2 LEU 4 -10.369 -4.297 3.281 35 H GLU 5 H GLU 5 -6.566 -3.587 0.989 36 HA GLU 5 HA GLU 5 -5.191 -1.012 0.311 37 HB2 GLU 5 2HB GLU 5 -4.770 -0.643 2.601 38 HB3 GLU 5 1HB GLU 5 -6.423 -1.252 2.592 39 HG2 GLU 5 2HG GLU 5 -4.092 -3.142 2.920 40 HG3 GLU 5 1HG GLU 5 -4.738 -2.258 4.297 41 H LYS 6 H LYS 6 -4.964 -4.434 1.020 42 HA LYS 6 HA LYS 6 -2.469 -5.162 1.591 43 HB2 LYS 6 2HB LYS 6 -4.439 -6.070 -0.459 44 HB3 LYS 6 1HB LYS 6 -2.867 -6.848 -0.441 45 HG2 LYS 6 2HG LYS 6 -4.434 -6.526 2.110 46 HG3 LYS 6 1HG LYS 6 -4.780 -7.862 1.015 47 HD2 LYS 6 2HD LYS 6 -1.990 -7.843 1.231 48 HD3 LYS 6 1HD LYS 6 -2.561 -7.522 2.867 49 HE2 LYS 6 2HE LYS 6 -3.439 -9.850 1.108 50 HE3 LYS 6 1HE LYS 6 -2.379 -9.962 2.524 51 HZ1 LYS 6 3HZ LYS 6 -4.480 -10.397 3.390 52 HZ2 LYS 6 1HZ LYS 6 -5.246 -9.246 2.422 53 HZ3 LYS 6 2HZ LYS 6 -4.279 -8.747 3.723 54 H LEU 7 H LEU 7 -3.226 -4.347 -1.819 55 HA LEU 7 HA LEU 7 -0.697 -4.646 -2.919 56 HB2 LEU 7 2HB LEU 7 -1.689 -3.648 -4.694 57 HB3 LEU 7 1HB LEU 7 -3.122 -3.557 -3.679 58 HG LEU 7 HG LEU 7 -2.090 -1.313 -2.822 59 HD11 LEU 7 1HD1 LEU 7 -0.227 -2.099 -4.924 60 HD12 LEU 7 2HD1 LEU 7 -0.089 -0.806 -3.737 61 HD13 LEU 7 3HD1 LEU 7 -0.942 -0.520 -5.253 62 HD21 LEU 7 3HD2 LEU 7 -2.921 -0.306 -5.187 63 HD22 LEU 7 1HD2 LEU 7 -4.028 -0.957 -3.981 64 HD23 LEU 7 2HD2 LEU 7 -3.529 -1.955 -5.341 65 H MET 8 H MET 8 -1.639 -2.242 -0.560 66 HA MET 8 HA MET 8 0.591 -0.424 -1.130 67 HB2 MET 8 2HB MET 8 -1.399 -0.741 1.143 68 HB3 MET 8 1HB MET 8 -0.227 0.573 1.058 69 HG2 MET 8 2HG MET 8 -2.374 -0.039 -0.996 70 HG3 MET 8 1HG MET 8 -2.379 1.309 0.138 71 HE1 MET 8 3HE MET 8 0.817 3.169 -0.704 72 HE2 MET 8 1HE MET 8 -0.205 2.463 0.554 73 HE3 MET 8 2HE MET 8 -0.831 3.746 -0.475 74 H LYS 9 H LYS 9 -0.172 -2.599 1.668 75 HA LYS 9 HA LYS 9 2.455 -2.379 2.800 76 HB2 LYS 9 2HB LYS 9 0.077 -3.358 3.622 77 HB3 LYS 9 1HB LYS 9 0.842 -4.867 3.134 78 HG2 LYS 9 2HG LYS 9 1.678 -4.793 5.273 79 HG3 LYS 9 1HG LYS 9 2.891 -3.765 4.512 80 HD2 LYS 9 2HD LYS 9 0.348 -2.741 5.813 81 HD3 LYS 9 1HD LYS 9 1.920 -2.770 6.605 82 HE2 LYS 9 2HE LYS 9 1.445 -1.342 3.970 83 HE3 LYS 9 1HE LYS 9 1.307 -0.534 5.540 84 HZ1 LYS 9 3HZ LYS 9 3.566 -1.338 6.068 85 HZ2 LYS 9 1HZ LYS 9 3.547 -0.298 4.723 86 HZ3 LYS 9 2HZ LYS 9 3.696 -1.977 4.500 87 H ALA 10 H ALA 10 0.987 -4.490 0.423 88 HA ALA 10 HA ALA 10 2.990 -6.488 -0.017 89 HB1 ALA 10 1HB ALA 10 2.139 -5.452 -2.523 90 HB2 ALA 10 2HB ALA 10 0.798 -5.133 -1.431 91 HB3 ALA 10 3HB ALA 10 1.377 -6.779 -1.659 92 H PHE 11 H PHE 11 2.373 -3.521 -1.700 93 HA PHE 11 HA PHE 11 4.742 -3.313 -3.151 94 HB2 PHE 11 2HB PHE 11 2.657 -2.037 -3.480 95 HB3 PHE 11 1HB PHE 11 2.991 -1.158 -1.986 96 HD1 PHE 11 2HD PHE 11 4.171 -1.900 -5.337 97 HD2 PHE 11 1HD PHE 11 4.771 0.372 -1.771 98 HE1 PHE 11 2HE PHE 11 5.753 -0.403 -6.592 99 HE2 PHE 11 1HE PHE 11 6.364 1.890 -2.994 100 HZ PHE 11 HZ PHE 11 6.853 1.494 -5.401 101 H GLU 12 H GLU 12 3.825 -1.570 -0.202 102 HA GLU 12 HA GLU 12 6.206 -0.216 0.139 103 HB2 GLU 12 2HB GLU 12 4.040 -1.284 1.902 104 HB3 GLU 12 1HB GLU 12 5.498 -0.751 2.728 105 HG2 GLU 12 2HG GLU 12 5.049 1.288 0.908 106 HG3 GLU 12 1HG GLU 12 3.417 0.833 1.404 107 H SER 13 H SER 13 5.353 -3.511 1.224 108 HA SER 13 HA SER 13 7.791 -4.271 2.497 109 HB2 SER 13 2HB SER 13 5.657 -5.777 0.938 110 HB3 SER 13 1HB SER 13 6.925 -6.599 1.848 111 HG SER 13 HG SER 13 4.701 -5.181 2.711 112 H LEU 14 H LEU 14 6.977 -3.809 -0.831 113 HA LEU 14 HA LEU 14 9.425 -5.137 -1.849 114 HB2 LEU 14 2HB LEU 14 7.666 -5.714 -3.256 115 HB3 LEU 14 1HB LEU 14 6.717 -4.323 -2.773 116 HG LEU 14 HG LEU 14 7.328 -4.351 -5.193 117 HD11 LEU 14 1HD1 LEU 14 7.370 -2.093 -5.240 118 HD12 LEU 14 2HD1 LEU 14 8.762 -1.989 -4.159 119 HD13 LEU 14 3HD1 LEU 14 7.149 -2.262 -3.498 120 HD21 LEU 14 3HD2 LEU 14 10.140 -3.867 -4.175 121 HD22 LEU 14 1HD2 LEU 14 9.618 -3.797 -5.855 122 HD23 LEU 14 2HD2 LEU 14 9.582 -5.334 -4.984 123 H LYS 15 H LYS 15 7.862 -2.013 -1.527 124 HA LYS 15 HA LYS 15 9.670 -0.259 -2.795 125 HB2 LYS 15 2HB LYS 15 7.970 0.949 -1.867 126 HB3 LYS 15 1HB LYS 15 7.494 -0.399 -0.891 127 HG2 LYS 15 2HG LYS 15 8.608 0.345 0.947 128 HG3 LYS 15 1HG LYS 15 9.869 1.127 -0.003 129 HD2 LYS 15 2HD LYS 15 8.277 2.909 -0.654 130 HD3 LYS 15 1HD LYS 15 7.033 2.149 0.337 131 HE2 LYS 15 2HE LYS 15 9.698 2.952 1.533 132 HE3 LYS 15 1HE LYS 15 8.354 4.102 1.410 133 HZ1 LYS 15 3HZ LYS 15 6.938 2.658 2.629 134 HZ2 LYS 15 1HZ LYS 15 8.382 2.773 3.500 135 HZ3 LYS 15 2HZ LYS 15 8.073 1.390 2.573 136 H SER 16 H SER 16 9.496 -1.705 0.338 137 HA SER 16 HA SER 16 11.499 -0.878 1.938 138 HB2 SER 16 2HB SER 16 10.421 -3.541 1.127 139 HB3 SER 16 1HB SER 16 11.788 -3.530 2.230 140 HG SER 16 HG SER 16 9.405 -3.345 2.998 141 H PHE 17 H PHE 17 12.133 -3.411 -0.476 142 HA PHE 17 HA PHE 17 15.040 -2.876 -0.284 143 HB2 PHE 17 2HB PHE 17 15.102 -5.064 -1.523 144 HB3 PHE 17 1HB PHE 17 14.263 -5.149 0.012 145 HD1 PHE 17 1HD PHE 17 13.574 -4.502 -3.616 146 HD2 PHE 17 2HD PHE 17 12.212 -6.154 0.098 147 HE1 PHE 17 1HE PHE 17 11.547 -5.385 -4.739 148 HE2 PHE 17 2HE PHE 17 10.195 -7.031 -1.008 149 HZ PHE 17 HZ PHE 17 9.871 -6.678 -3.451 150 HN1 NH2 18 1H PHE 17 15.925 -3.621 -2.829 151 HN2 NH2 18 2H PHE 17 15.368 -2.515 -3.987 Start of MODEL 4 1 H1 MET 1 1HT MET 1 -9.281 4.286 -3.779 2 H2 MET 1 2HT MET 1 -10.499 4.902 -2.775 3 H3 MET 1 3HT MET 1 -10.748 4.797 -4.453 4 HA MET 1 HA MET 1 -11.931 3.017 -3.290 5 HB2 MET 1 2HB MET 1 -9.750 2.733 -5.273 6 HB3 MET 1 1HB MET 1 -10.293 1.219 -4.552 7 HG2 MET 1 2HG MET 1 -12.698 2.179 -5.056 8 HG3 MET 1 1HG MET 1 -11.833 3.173 -6.228 9 HE1 MET 1 3HE MET 1 -13.626 1.664 -8.024 10 HE2 MET 1 1HE MET 1 -14.095 1.030 -6.442 11 HE3 MET 1 2HE MET 1 -13.720 -0.075 -7.760 12 H ALA 2 H ALA 2 -11.554 0.840 -2.240 13 HA ALA 2 HA ALA 2 -9.046 0.648 -0.637 14 HB1 ALA 2 1HB ALA 2 -11.882 0.986 0.348 15 HB2 ALA 2 2HB ALA 2 -10.442 1.886 0.826 16 HB3 ALA 2 3HB ALA 2 -10.658 0.218 1.356 17 H THR 3 H THR 3 -9.905 -0.976 -2.833 18 HA THR 3 HA THR 3 -11.004 -3.459 -1.625 19 HB THR 3 HB THR 3 -10.568 -3.958 -4.284 20 HG1 THR 3 1HG THR 3 -11.397 -1.771 -5.125 21 HG21 THR 3 3HG2 THR 3 -12.941 -2.295 -3.475 22 HG22 THR 3 1HG2 THR 3 -12.709 -3.901 -2.777 23 HG23 THR 3 2HG2 THR 3 -12.880 -3.713 -4.521 24 H LEU 4 H LEU 4 -8.212 -2.514 -3.690 25 HA LEU 4 HA LEU 4 -6.769 -4.959 -2.831 26 HB2 LEU 4 2HB LEU 4 -6.528 -2.852 -4.932 27 HB3 LEU 4 1HB LEU 4 -5.051 -3.680 -4.440 28 HG LEU 4 HG LEU 4 -7.525 -5.262 -5.103 29 HD11 LEU 4 1HD1 LEU 4 -6.901 -3.636 -6.981 30 HD12 LEU 4 2HD1 LEU 4 -6.942 -5.344 -7.409 31 HD13 LEU 4 3HD1 LEU 4 -5.396 -4.545 -7.128 32 HD21 LEU 4 3HD2 LEU 4 -5.353 -6.668 -5.963 33 HD22 LEU 4 1HD2 LEU 4 -5.995 -6.785 -4.326 34 HD23 LEU 4 2HD2 LEU 4 -4.623 -5.730 -4.661 35 H GLU 5 H GLU 5 -7.272 -2.230 -1.239 36 HA GLU 5 HA GLU 5 -5.078 -0.728 -0.661 37 HB2 GLU 5 2HB GLU 5 -5.910 -1.084 1.833 38 HB3 GLU 5 1HB GLU 5 -6.952 -0.306 0.648 39 HG2 GLU 5 2HG GLU 5 -8.488 -1.948 0.828 40 HG3 GLU 5 1HG GLU 5 -7.271 -3.192 0.542 41 H LYS 6 H LYS 6 -5.433 -4.132 0.329 42 HA LYS 6 HA LYS 6 -3.241 -4.352 2.113 43 HB2 LYS 6 2HB LYS 6 -5.116 -6.003 0.967 44 HB3 LYS 6 1HB LYS 6 -3.638 -6.566 0.194 45 HG2 LYS 6 2HG LYS 6 -3.529 -7.860 2.100 46 HG3 LYS 6 1HG LYS 6 -2.719 -6.420 2.715 47 HD2 LYS 6 2HD LYS 6 -4.286 -6.391 4.343 48 HD3 LYS 6 1HD LYS 6 -5.425 -5.865 3.100 49 HE2 LYS 6 2HE LYS 6 -4.817 -8.794 3.660 50 HE3 LYS 6 1HE LYS 6 -6.179 -7.920 4.390 51 HZ1 LYS 6 3HZ LYS 6 -6.921 -7.302 2.172 52 HZ2 LYS 6 1HZ LYS 6 -6.865 -8.979 2.331 53 HZ3 LYS 6 2HZ LYS 6 -5.644 -8.172 1.472 54 H LEU 7 H LEU 7 -3.274 -4.183 -1.401 55 HA LEU 7 HA LEU 7 -0.672 -5.141 -1.954 56 HB2 LEU 7 2HB LEU 7 -0.963 -4.062 -4.043 57 HB3 LEU 7 1HB LEU 7 -2.607 -4.388 -3.502 58 HG LEU 7 HG LEU 7 -2.388 -1.974 -2.428 59 HD11 LEU 7 1HD1 LEU 7 -0.924 -1.056 -4.723 60 HD12 LEU 7 2HD1 LEU 7 0.060 -2.229 -3.851 61 HD13 LEU 7 3HD1 LEU 7 -0.559 -0.810 -3.012 62 HD21 LEU 7 3HD2 LEU 7 -2.959 -1.126 -4.905 63 HD22 LEU 7 1HD2 LEU 7 -4.080 -2.122 -3.976 64 HD23 LEU 7 2HD2 LEU 7 -3.050 -2.862 -5.199 65 H MET 8 H MET 8 -1.593 -2.303 -0.171 66 HA MET 8 HA MET 8 0.711 -0.692 -0.761 67 HB2 MET 8 2HB MET 8 -0.066 0.626 1.128 68 HB3 MET 8 1HB MET 8 -1.472 0.073 0.225 69 HG2 MET 8 2HG MET 8 -2.193 -0.483 2.325 70 HG3 MET 8 1HG MET 8 -1.286 -1.955 1.988 71 HE1 MET 8 3HE MET 8 -0.391 -1.987 5.382 72 HE2 MET 8 1HE MET 8 -1.806 -2.016 4.321 73 HE3 MET 8 2HE MET 8 -1.551 -0.663 5.419 74 H LYS 9 H LYS 9 0.021 -3.073 1.856 75 HA LYS 9 HA LYS 9 2.592 -2.768 3.135 76 HB2 LYS 9 2HB LYS 9 0.570 -3.831 4.154 77 HB3 LYS 9 1HB LYS 9 0.664 -5.123 2.958 78 HG2 LYS 9 2HG LYS 9 1.927 -6.218 4.476 79 HG3 LYS 9 1HG LYS 9 3.217 -5.112 4.007 80 HD2 LYS 9 2HD LYS 9 3.014 -3.838 5.911 81 HD3 LYS 9 1HD LYS 9 1.276 -4.108 6.030 82 HE2 LYS 9 2HE LYS 9 2.542 -5.251 7.869 83 HE3 LYS 9 1HE LYS 9 1.668 -6.406 6.847 84 HZ1 LYS 9 3HZ LYS 9 4.194 -6.745 7.334 85 HZ2 LYS 9 1HZ LYS 9 4.402 -5.615 6.095 86 HZ3 LYS 9 2HZ LYS 9 3.579 -7.066 5.790 87 H ALA 10 H ALA 10 1.275 -4.866 0.660 88 HA ALA 10 HA ALA 10 3.422 -6.569 -0.022 89 HB1 ALA 10 1HB ALA 10 1.550 -6.861 -1.400 90 HB2 ALA 10 2HB ALA 10 2.429 -5.739 -2.441 91 HB3 ALA 10 3HB ALA 10 1.162 -5.142 -1.371 92 H PHE 11 H PHE 11 2.478 -3.670 -1.645 93 HA PHE 11 HA PHE 11 4.700 -3.171 -3.194 94 HB2 PHE 11 2HB PHE 11 2.517 -2.113 -3.364 95 HB3 PHE 11 1HB PHE 11 2.774 -1.321 -1.812 96 HD1 PHE 11 2HD PHE 11 4.164 -1.739 -5.181 97 HD2 PHE 11 1HD PHE 11 4.056 0.563 -1.569 98 HE1 PHE 11 2HE PHE 11 5.449 0.084 -6.330 99 HE2 PHE 11 1HE PHE 11 5.354 2.406 -2.694 100 HZ PHE 11 HZ PHE 11 6.044 2.150 -5.078 101 H GLU 12 H GLU 12 3.884 -1.548 -0.132 102 HA GLU 12 HA GLU 12 6.232 -0.066 -0.006 103 HB2 GLU 12 2HB GLU 12 4.381 -1.247 2.084 104 HB3 GLU 12 1HB GLU 12 5.759 -0.268 2.572 105 HG2 GLU 12 2HG GLU 12 4.830 1.395 0.735 106 HG3 GLU 12 1HG GLU 12 3.320 0.536 1.040 107 H SER 13 H SER 13 5.523 -3.359 1.125 108 HA SER 13 HA SER 13 8.236 -3.959 2.041 109 HB2 SER 13 2HB SER 13 5.763 -5.600 1.370 110 HB3 SER 13 1HB SER 13 7.231 -6.308 2.041 111 HG SER 13 HG SER 13 5.340 -4.598 3.206 112 H LEU 14 H LEU 14 7.406 -3.143 -0.945 113 HA LEU 14 HA LEU 14 9.082 -5.214 -2.280 114 HB2 LEU 14 2HB LEU 14 7.039 -5.716 -3.241 115 HB3 LEU 14 1HB LEU 14 6.344 -4.182 -2.757 116 HG LEU 14 HG LEU 14 6.520 -4.654 -5.257 117 HD11 LEU 14 1HD1 LEU 14 6.536 -2.348 -3.846 118 HD12 LEU 14 2HD1 LEU 14 6.441 -2.430 -5.603 119 HD13 LEU 14 3HD1 LEU 14 7.993 -2.147 -4.818 120 HD21 LEU 14 3HD2 LEU 14 9.422 -4.392 -4.568 121 HD22 LEU 14 1HD2 LEU 14 8.846 -3.788 -6.115 122 HD23 LEU 14 2HD2 LEU 14 8.639 -5.488 -5.697 123 H LYS 15 H LYS 15 7.782 -1.956 -2.354 124 HA LYS 15 HA LYS 15 9.566 -0.576 -3.978 125 HB2 LYS 15 2HB LYS 15 7.458 -0.127 -2.386 126 HB3 LYS 15 1HB LYS 15 8.713 0.360 -1.253 127 HG2 LYS 15 2HG LYS 15 9.285 1.442 -3.833 128 HG3 LYS 15 1HG LYS 15 7.607 1.797 -3.431 129 HD2 LYS 15 2HD LYS 15 8.173 3.252 -1.771 130 HD3 LYS 15 1HD LYS 15 9.508 2.247 -1.209 131 HE2 LYS 15 2HE LYS 15 9.673 3.819 -3.799 132 HE3 LYS 15 1HE LYS 15 10.168 4.504 -2.240 133 HZ1 LYS 15 3HZ LYS 15 11.121 1.812 -2.765 134 HZ2 LYS 15 1HZ LYS 15 11.934 3.145 -2.101 135 HZ3 LYS 15 2HZ LYS 15 11.764 3.003 -3.781 136 H SER 16 H SER 16 9.805 -1.921 -0.775 137 HA SER 16 HA SER 16 12.080 -0.922 0.419 138 HB2 SER 16 2HB SER 16 10.596 -3.513 0.241 139 HB3 SER 16 1HB SER 16 12.165 -3.560 1.042 140 HG SER 16 HG SER 16 9.953 -1.847 1.666 141 H PHE 17 H PHE 17 12.189 -4.023 -1.276 142 HA PHE 17 HA PHE 17 15.049 -3.818 -1.763 143 HB2 PHE 17 2HB PHE 17 14.617 -6.048 -2.831 144 HB3 PHE 17 1HB PHE 17 13.996 -5.933 -1.194 145 HD1 PHE 17 1HD PHE 17 12.893 -5.324 -4.735 146 HD2 PHE 17 2HD PHE 17 11.848 -6.624 -0.785 147 HE1 PHE 17 1HE PHE 17 10.623 -5.892 -5.524 148 HE2 PHE 17 2HE PHE 17 9.574 -7.197 -1.573 149 HZ PHE 17 HZ PHE 17 8.968 -6.864 -3.957 150 HN1 NH2 18 1H PHE 17 12.193 -2.949 -3.624 151 HN2 NH2 18 2H PHE 17 12.995 -2.688 -5.098 Start of MODEL 5 1 H1 MET 1 1HT MET 1 -11.347 4.533 0.780 2 H2 MET 1 2HT MET 1 -11.187 4.023 2.390 3 H3 MET 1 3HT MET 1 -12.546 4.917 1.919 4 HA MET 1 HA MET 1 -13.480 2.854 1.899 5 HB2 MET 1 2HB MET 1 -12.920 4.069 -0.495 6 HB3 MET 1 1HB MET 1 -12.310 2.440 -0.779 7 HG2 MET 1 2HG MET 1 -14.617 1.737 0.319 8 HG3 MET 1 1HG MET 1 -15.113 3.346 -0.203 9 HE1 MET 1 3HE MET 1 -14.494 4.292 -2.431 10 HE2 MET 1 1HE MET 1 -14.442 3.396 -3.956 11 HE3 MET 1 2HE MET 1 -13.014 3.480 -2.932 12 H ALA 2 H ALA 2 -10.023 2.697 1.065 13 HA ALA 2 HA ALA 2 -8.460 0.951 1.293 14 HB1 ALA 2 1HB ALA 2 -8.752 -0.374 3.267 15 HB2 ALA 2 2HB ALA 2 -10.507 -0.243 3.177 16 HB3 ALA 2 3HB ALA 2 -9.541 1.162 3.615 17 H THR 3 H THR 3 -9.691 0.595 -1.008 18 HA THR 3 HA THR 3 -11.128 -1.957 -1.186 19 HB THR 3 HB THR 3 -10.760 -1.236 -3.707 20 HG1 THR 3 1HG THR 3 -9.672 0.543 -3.906 21 HG21 THR 3 3HG2 THR 3 -12.508 0.769 -3.030 22 HG22 THR 3 1HG2 THR 3 -12.579 -0.252 -1.593 23 HG23 THR 3 2HG2 THR 3 -12.954 -0.932 -3.179 24 H LEU 4 H LEU 4 -8.064 -0.598 -2.454 25 HA LEU 4 HA LEU 4 -7.052 -3.384 -2.808 26 HB2 LEU 4 2HB LEU 4 -6.861 -0.854 -4.242 27 HB3 LEU 4 1HB LEU 4 -5.268 -1.553 -3.947 28 HG LEU 4 HG LEU 4 -6.262 -2.341 -6.101 29 HD11 LEU 4 1HD1 LEU 4 -5.540 -4.533 -5.842 30 HD12 LEU 4 2HD1 LEU 4 -6.289 -4.704 -4.261 31 HD13 LEU 4 3HD1 LEU 4 -4.805 -3.773 -4.433 32 HD21 LEU 4 3HD2 LEU 4 -8.637 -2.276 -5.426 33 HD22 LEU 4 1HD2 LEU 4 -8.351 -3.583 -4.277 34 HD23 LEU 4 2HD2 LEU 4 -8.196 -3.882 -6.008 35 H GLU 5 H GLU 5 -7.138 -1.744 -0.234 36 HA GLU 5 HA GLU 5 -4.775 -0.657 0.675 37 HB2 GLU 5 2HB GLU 5 -5.387 -2.013 2.843 38 HB3 GLU 5 1HB GLU 5 -6.516 -0.814 2.220 39 HG2 GLU 5 2HG GLU 5 -8.075 -2.454 2.187 40 HG3 GLU 5 1HG GLU 5 -7.185 -3.173 0.850 41 H LYS 6 H LYS 6 -5.313 -4.104 -0.001 42 HA LYS 6 HA LYS 6 -3.041 -5.224 1.255 43 HB2 LYS 6 2HB LYS 6 -5.088 -6.061 -0.388 44 HB3 LYS 6 1HB LYS 6 -3.687 -6.239 -1.441 45 HG2 LYS 6 2HG LYS 6 -3.870 -8.319 -0.298 46 HG3 LYS 6 1HG LYS 6 -2.559 -7.461 0.509 47 HD2 LYS 6 2HD LYS 6 -3.786 -8.128 2.359 48 HD3 LYS 6 1HD LYS 6 -4.544 -6.565 2.045 49 HE2 LYS 6 2HE LYS 6 -6.083 -8.047 0.431 50 HE3 LYS 6 1HE LYS 6 -5.619 -9.317 1.578 51 HZ1 LYS 6 3HZ LYS 6 -7.607 -7.984 2.263 52 HZ2 LYS 6 1HZ LYS 6 -6.597 -6.626 2.404 53 HZ3 LYS 6 2HZ LYS 6 -6.343 -7.991 3.398 54 H LEU 7 H LEU 7 -3.288 -3.473 -1.804 55 HA LEU 7 HA LEU 7 -0.703 -4.076 -2.830 56 HB2 LEU 7 2HB LEU 7 -1.291 -2.524 -4.429 57 HB3 LEU 7 1HB LEU 7 -2.877 -2.712 -3.689 58 HG LEU 7 HG LEU 7 -1.820 -0.790 -2.076 59 HD11 LEU 7 1HD1 LEU 7 -0.791 -0.110 -4.838 60 HD12 LEU 7 2HD1 LEU 7 0.238 -0.810 -3.589 61 HD13 LEU 7 3HD1 LEU 7 -0.507 0.770 -3.335 62 HD21 LEU 7 3HD2 LEU 7 -3.365 -0.615 -4.654 63 HD22 LEU 7 1HD2 LEU 7 -2.971 0.842 -3.747 64 HD23 LEU 7 2HD2 LEU 7 -3.950 -0.421 -3.001 65 H MET 8 H MET 8 -1.618 -2.193 -0.051 66 HA MET 8 HA MET 8 0.736 -0.460 -0.094 67 HB2 MET 8 2HB MET 8 -0.424 0.570 1.576 68 HB3 MET 8 1HB MET 8 -1.719 -0.574 1.239 69 HG2 MET 8 2HG MET 8 -0.900 -2.090 2.954 70 HG3 MET 8 1HG MET 8 0.523 -1.080 3.220 71 HE1 MET 8 3HE MET 8 -3.764 -0.524 4.612 72 HE2 MET 8 1HE MET 8 -2.807 -2.011 4.611 73 HE3 MET 8 2HE MET 8 -3.268 -1.248 3.087 74 H LYS 9 H LYS 9 -0.160 -3.452 1.700 75 HA LYS 9 HA LYS 9 2.402 -3.704 3.003 76 HB2 LYS 9 2HB LYS 9 -0.030 -4.890 3.245 77 HB3 LYS 9 1HB LYS 9 0.805 -6.112 2.287 78 HG2 LYS 9 2HG LYS 9 2.636 -5.308 4.280 79 HG3 LYS 9 1HG LYS 9 1.088 -5.511 5.101 80 HD2 LYS 9 2HD LYS 9 0.869 -7.767 4.044 81 HD3 LYS 9 1HD LYS 9 2.475 -7.565 3.345 82 HE2 LYS 9 2HE LYS 9 2.780 -8.833 5.377 83 HE3 LYS 9 1HE LYS 9 3.316 -7.183 5.753 84 HZ1 LYS 9 3HZ LYS 9 0.531 -8.139 6.169 85 HZ2 LYS 9 1HZ LYS 9 1.205 -6.676 6.702 86 HZ3 LYS 9 2HZ LYS 9 1.711 -8.142 7.387 87 H ALA 10 H ALA 10 0.993 -4.842 -0.007 88 HA ALA 10 HA ALA 10 3.011 -6.521 -1.099 89 HB1 ALA 10 1HB ALA 10 2.277 -5.095 -3.240 90 HB2 ALA 10 2HB ALA 10 1.085 -4.435 -2.129 91 HB3 ALA 10 3HB ALA 10 1.100 -6.161 -2.476 92 H PHE 11 H PHE 11 2.414 -3.143 -1.646 93 HA PHE 11 HA PHE 11 4.802 -2.514 -2.943 94 HB2 PHE 11 2HB PHE 11 2.669 -1.258 -2.916 95 HB3 PHE 11 1HB PHE 11 3.073 -0.741 -1.272 96 HD1 PHE 11 2HD PHE 11 4.504 -1.055 -4.649 97 HD2 PHE 11 1HD PHE 11 4.525 0.925 -0.868 98 HE1 PHE 11 2HE PHE 11 6.114 0.635 -5.573 99 HE2 PHE 11 1HE PHE 11 6.149 2.643 -1.755 100 HZ PHE 11 HZ PHE 11 6.940 2.478 -4.112 101 H GLU 12 H GLU 12 3.856 -1.697 0.365 102 HA GLU 12 HA GLU 12 6.258 -0.468 0.995 103 HB2 GLU 12 2HB GLU 12 4.179 -2.017 2.555 104 HB3 GLU 12 1HB GLU 12 5.608 -1.420 3.389 105 HG2 GLU 12 2HG GLU 12 4.116 0.473 1.618 106 HG3 GLU 12 1HG GLU 12 3.420 0.078 3.188 107 H SER 13 H SER 13 5.336 -3.892 0.963 108 HA SER 13 HA SER 13 7.683 -5.064 2.075 109 HB2 SER 13 2HB SER 13 5.629 -5.918 0.020 110 HB3 SER 13 1HB SER 13 6.930 -6.997 0.506 111 HG SER 13 HG SER 13 4.739 -6.013 1.953 112 H LEU 14 H LEU 14 7.057 -3.595 -1.063 113 HA LEU 14 HA LEU 14 9.529 -4.559 -2.309 114 HB2 LEU 14 2HB LEU 14 7.584 -2.364 -3.052 115 HB3 LEU 14 1HB LEU 14 8.850 -2.988 -4.102 116 HG LEU 14 HG LEU 14 7.051 -5.050 -3.008 117 HD11 LEU 14 1HD1 LEU 14 5.987 -2.602 -4.015 118 HD12 LEU 14 2HD1 LEU 14 5.111 -4.068 -3.565 119 HD13 LEU 14 3HD1 LEU 14 5.692 -3.854 -5.217 120 HD21 LEU 14 3HD2 LEU 14 7.751 -6.096 -4.895 121 HD22 LEU 14 1HD2 LEU 14 8.837 -4.730 -5.155 122 HD23 LEU 14 2HD2 LEU 14 7.239 -4.744 -5.903 123 H LYS 15 H LYS 15 8.248 -1.681 -0.816 124 HA LYS 15 HA LYS 15 10.311 0.187 -1.119 125 HB2 LYS 15 2HB LYS 15 8.567 1.058 0.090 126 HB3 LYS 15 1HB LYS 15 7.991 -0.527 0.492 127 HG2 LYS 15 2HG LYS 15 8.426 0.382 2.565 128 HG3 LYS 15 1HG LYS 15 9.890 -0.536 2.244 129 HD2 LYS 15 2HD LYS 15 11.158 1.331 2.294 130 HD3 LYS 15 1HD LYS 15 10.095 2.145 1.145 131 HE2 LYS 15 2HE LYS 15 9.372 1.852 4.078 132 HE3 LYS 15 1HE LYS 15 10.263 3.249 3.448 133 HZ1 LYS 15 3HZ LYS 15 7.963 3.774 3.331 134 HZ2 LYS 15 1HZ LYS 15 7.571 2.291 2.603 135 HZ3 LYS 15 2HZ LYS 15 8.471 3.460 1.746 136 H SER 16 H SER 16 9.761 -2.394 1.158 137 HA SER 16 HA SER 16 11.974 -2.362 2.857 138 HB2 SER 16 2HB SER 16 10.178 -4.393 1.637 139 HB3 SER 16 1HB SER 16 11.580 -5.009 2.486 140 HG SER 16 HG SER 16 9.436 -3.414 3.435 141 H PHE 17 H PHE 17 11.836 -4.477 -0.019 142 HA PHE 17 HA PHE 17 14.781 -4.507 -0.119 143 HB2 PHE 17 2HB PHE 17 14.325 -6.300 -1.828 144 HB3 PHE 17 1HB PHE 17 13.672 -6.630 -0.239 145 HD1 PHE 17 1HD PHE 17 12.647 -5.100 -3.539 146 HD2 PHE 17 2HD PHE 17 11.460 -7.317 -0.052 147 HE1 PHE 17 1HE PHE 17 10.388 -5.429 -4.513 148 HE2 PHE 17 2HE PHE 17 9.198 -7.631 -1.029 149 HZ PHE 17 HZ PHE 17 8.677 -6.716 -3.268 150 HN1 NH2 18 1H PHE 17 13.393 -2.012 -0.954 151 HN2 NH2 18 2H PHE 17 13.836 -1.770 -2.572 Start of MODEL 6 1 H1 MET 1 1HT MET 1 0.100 -3.654 -10.357 2 H2 MET 1 2HT MET 1 -1.233 -2.642 -10.612 3 H3 MET 1 3HT MET 1 -1.347 -4.293 -10.962 4 HA MET 1 HA MET 1 -1.286 -4.896 -8.680 5 HB2 MET 1 2HB MET 1 -0.063 -2.201 -8.596 6 HB3 MET 1 1HB MET 1 -1.143 -2.536 -7.240 7 HG2 MET 1 2HG MET 1 1.035 -3.279 -6.580 8 HG3 MET 1 1HG MET 1 0.111 -4.735 -6.941 9 HE1 MET 1 3HE MET 1 0.235 -6.107 -9.008 10 HE2 MET 1 1HE MET 1 1.489 -6.558 -7.845 11 HE3 MET 1 2HE MET 1 1.861 -6.503 -9.566 12 H ALA 2 H ALA 2 -3.498 -5.334 -8.752 13 HA ALA 2 HA ALA 2 -5.351 -3.075 -8.178 14 HB1 ALA 2 1HB ALA 2 -6.576 -4.703 -10.173 15 HB2 ALA 2 2HB ALA 2 -4.947 -4.331 -10.737 16 HB3 ALA 2 3HB ALA 2 -6.055 -3.025 -10.320 17 H THR 3 H THR 3 -4.631 -5.059 -6.337 18 HA THR 3 HA THR 3 -6.638 -7.213 -6.452 19 HB THR 3 HB THR 3 -5.475 -7.514 -4.062 20 HG1 THR 3 1HG THR 3 -3.563 -6.514 -3.911 21 HG21 THR 3 3HG2 THR 3 -5.296 -9.069 -5.953 22 HG22 THR 3 1HG2 THR 3 -3.718 -8.833 -5.200 23 HG23 THR 3 2HG2 THR 3 -4.102 -8.023 -6.714 24 H LEU 4 H LEU 4 -5.817 -5.146 -3.634 25 HA LEU 4 HA LEU 4 -8.653 -4.244 -3.477 26 HB2 LEU 4 2HB LEU 4 -7.642 -6.459 -2.103 27 HB3 LEU 4 1HB LEU 4 -7.598 -5.170 -0.904 28 HG LEU 4 HG LEU 4 -9.763 -6.194 -0.725 29 HD11 LEU 4 1HD1 LEU 4 -11.161 -4.335 -1.004 30 HD12 LEU 4 2HD1 LEU 4 -10.337 -3.811 -2.472 31 HD13 LEU 4 3HD1 LEU 4 -9.558 -3.608 -0.902 32 HD21 LEU 4 3HD2 LEU 4 -9.430 -6.934 -3.328 33 HD22 LEU 4 1HD2 LEU 4 -10.600 -5.629 -3.513 34 HD23 LEU 4 2HD2 LEU 4 -10.974 -7.009 -2.480 35 H GLU 5 H GLU 5 -6.108 -4.184 -0.975 36 HA GLU 5 HA GLU 5 -5.437 -1.376 -1.488 37 HB2 GLU 5 2HB GLU 5 -6.261 -0.937 0.982 38 HB3 GLU 5 1HB GLU 5 -7.411 -0.897 -0.346 39 HG2 GLU 5 2HG GLU 5 -8.621 -2.414 0.805 40 HG3 GLU 5 1HG GLU 5 -7.364 -3.589 0.425 41 H LYS 6 H LYS 6 -5.401 -3.891 1.072 42 HA LYS 6 HA LYS 6 -3.112 -3.167 2.496 43 HB2 LYS 6 2HB LYS 6 -4.855 -5.330 2.314 44 HB3 LYS 6 1HB LYS 6 -3.290 -6.038 1.927 45 HG2 LYS 6 2HG LYS 6 -3.677 -6.136 4.356 46 HG3 LYS 6 1HG LYS 6 -2.346 -5.039 3.999 47 HD2 LYS 6 2HD LYS 6 -3.439 -3.453 5.174 48 HD3 LYS 6 1HD LYS 6 -4.654 -3.428 3.894 49 HE2 LYS 6 2HE LYS 6 -4.713 -5.298 6.303 50 HE3 LYS 6 1HE LYS 6 -5.711 -3.847 6.113 51 HZ1 LYS 6 3HZ LYS 6 -6.448 -4.815 3.924 52 HZ2 LYS 6 1HZ LYS 6 -6.997 -5.648 5.306 53 HZ3 LYS 6 2HZ LYS 6 -5.706 -6.273 4.408 54 H LEU 7 H LEU 7 -3.308 -4.648 -0.672 55 HA LEU 7 HA LEU 7 -0.767 -5.690 -1.122 56 HB2 LEU 7 2HB LEU 7 -1.274 -5.342 -3.411 57 HB3 LEU 7 1HB LEU 7 -2.856 -5.387 -2.639 58 HG LEU 7 HG LEU 7 -2.211 -2.715 -2.428 59 HD11 LEU 7 1HD1 LEU 7 -1.326 -2.004 -4.577 60 HD12 LEU 7 2HD1 LEU 7 -1.282 -3.668 -5.155 61 HD13 LEU 7 3HD1 LEU 7 -0.196 -3.155 -3.862 62 HD21 LEU 7 3HD2 LEU 7 -3.660 -4.116 -4.692 63 HD22 LEU 7 1HD2 LEU 7 -3.814 -2.408 -4.289 64 HD23 LEU 7 2HD2 LEU 7 -4.368 -3.633 -3.151 65 H MET 8 H MET 8 -1.604 -2.347 -0.510 66 HA MET 8 HA MET 8 0.662 -1.050 -1.686 67 HB2 MET 8 2HB MET 8 -1.237 -0.477 0.602 68 HB3 MET 8 1HB MET 8 0.030 0.669 0.160 69 HG2 MET 8 2HG MET 8 -2.114 -0.389 -1.706 70 HG3 MET 8 1HG MET 8 -2.101 1.216 -0.972 71 HE1 MET 8 3HE MET 8 0.040 2.374 -0.767 72 HE2 MET 8 1HE MET 8 0.633 3.111 -2.262 73 HE3 MET 8 2HE MET 8 1.515 1.778 -1.522 74 H LYS 9 H LYS 9 0.089 -2.067 1.736 75 HA LYS 9 HA LYS 9 2.744 -1.516 2.651 76 HB2 LYS 9 2HB LYS 9 0.431 -2.217 3.815 77 HB3 LYS 9 1HB LYS 9 1.137 -3.830 3.699 78 HG2 LYS 9 2HG LYS 9 2.896 -1.657 4.744 79 HG3 LYS 9 1HG LYS 9 1.588 -2.196 5.798 80 HD2 LYS 9 2HD LYS 9 2.552 -4.602 4.968 81 HD3 LYS 9 1HD LYS 9 4.028 -3.638 4.922 82 HE2 LYS 9 2HE LYS 9 2.178 -3.778 7.330 83 HE3 LYS 9 1HE LYS 9 3.666 -4.728 7.156 84 HZ1 LYS 9 3HZ LYS 9 3.426 -1.765 7.163 85 HZ2 LYS 9 1HZ LYS 9 4.838 -2.586 6.723 86 HZ3 LYS 9 2HZ LYS 9 4.229 -2.734 8.298 87 H ALA 10 H ALA 10 1.233 -4.357 1.251 88 HA ALA 10 HA ALA 10 3.325 -6.284 1.316 89 HB1 ALA 10 1HB ALA 10 2.266 -6.574 -1.172 90 HB2 ALA 10 2HB ALA 10 1.065 -5.477 -0.495 91 HB3 ALA 10 3HB ALA 10 1.354 -7.041 0.265 92 H PHE 11 H PHE 11 2.363 -4.207 -1.285 93 HA PHE 11 HA PHE 11 4.544 -4.545 -2.976 94 HB2 PHE 11 2HB PHE 11 2.340 -3.586 -3.516 95 HB3 PHE 11 1HB PHE 11 2.761 -2.157 -2.566 96 HD1 PHE 11 1HD PHE 11 3.760 -4.253 -5.377 97 HD2 PHE 11 2HD PHE 11 4.301 -0.554 -3.295 98 HE1 PHE 11 1HE PHE 11 5.094 -3.382 -7.320 99 HE2 PHE 11 2HE PHE 11 5.632 0.352 -5.226 100 HZ PHE 11 HZ PHE 11 6.028 -1.074 -7.232 101 H GLU 12 H GLU 12 3.828 -1.710 -0.956 102 HA GLU 12 HA GLU 12 6.162 -0.357 -1.555 103 HB2 GLU 12 2HB GLU 12 4.331 -0.491 0.838 104 HB3 GLU 12 1HB GLU 12 5.798 0.468 0.966 105 HG2 GLU 12 2HG GLU 12 4.279 0.899 -1.526 106 HG3 GLU 12 1HG GLU 12 3.445 1.409 -0.060 107 H SER 13 H SER 13 5.574 -2.878 0.914 108 HA SER 13 HA SER 13 8.159 -2.992 2.143 109 HB2 SER 13 2HB SER 13 5.974 -5.017 1.538 110 HB3 SER 13 1HB SER 13 7.387 -5.438 2.504 111 HG SER 13 HG SER 13 5.222 -3.776 3.062 112 H LEU 14 H LEU 14 7.024 -3.972 -0.981 113 HA LEU 14 HA LEU 14 9.453 -5.536 -1.629 114 HB2 LEU 14 2HB LEU 14 7.643 -6.714 -2.479 115 HB3 LEU 14 1HB LEU 14 6.621 -5.291 -2.478 116 HG LEU 14 HG LEU 14 6.987 -6.286 -4.735 117 HD11 LEU 14 1HD1 LEU 14 6.750 -3.713 -4.047 118 HD12 LEU 14 2HD1 LEU 14 6.855 -4.249 -5.720 119 HD13 LEU 14 3HD1 LEU 14 8.288 -3.627 -4.900 120 HD21 LEU 14 3HD2 LEU 14 9.332 -6.994 -4.407 121 HD22 LEU 14 1HD2 LEU 14 9.831 -5.305 -4.388 122 HD23 LEU 14 2HD2 LEU 14 9.136 -5.999 -5.848 123 H LYS 15 H LYS 15 7.715 -2.620 -2.487 124 HA LYS 15 HA LYS 15 9.305 -1.576 -4.586 125 HB2 LYS 15 2HB LYS 15 7.546 -0.189 -4.147 126 HB3 LYS 15 1HB LYS 15 7.292 -0.922 -2.602 127 HG2 LYS 15 2HG LYS 15 7.691 1.319 -2.096 128 HG3 LYS 15 1HG LYS 15 9.231 0.533 -1.788 129 HD2 LYS 15 2HD LYS 15 10.156 2.060 -3.171 130 HD3 LYS 15 1HD LYS 15 9.376 1.194 -4.490 131 HE2 LYS 15 2HE LYS 15 8.860 3.641 -4.513 132 HE3 LYS 15 1HE LYS 15 7.395 2.660 -4.288 133 HZ1 LYS 15 3HZ LYS 15 8.944 3.469 -1.917 134 HZ2 LYS 15 1HZ LYS 15 7.274 3.160 -2.058 135 HZ3 LYS 15 2HZ LYS 15 7.930 4.613 -2.651 136 H SER 16 H SER 16 9.467 -1.549 -1.143 137 HA SER 16 HA SER 16 11.508 -0.003 -0.251 138 HB2 SER 16 2HB SER 16 10.553 -2.785 0.265 139 HB3 SER 16 1HB SER 16 11.987 -2.249 1.137 140 HG SER 16 HG SER 16 9.372 -1.128 1.110 141 H PHE 17 H PHE 17 12.138 -3.325 -1.343 142 HA PHE 17 HA PHE 17 15.005 -2.690 -1.644 143 HB2 PHE 17 2HB PHE 17 15.106 -5.194 -1.903 144 HB3 PHE 17 1HB PHE 17 14.371 -4.670 -0.399 145 HD1 PHE 17 2HD PHE 17 13.346 -5.448 -3.934 146 HD2 PHE 17 1HD PHE 17 12.442 -5.707 0.248 147 HE1 PHE 17 2HE PHE 17 11.306 -6.751 -4.449 148 HE2 PHE 17 1HE PHE 17 10.409 -6.997 -0.258 149 HZ PHE 17 HZ PHE 17 9.848 -7.561 -2.614 150 HN1 NH2 18 1H PHE 17 15.872 -4.258 -3.702 151 HN2 NH2 18 2H PHE 17 15.154 -3.820 -5.176 Start of MODEL 7 1 H1 MET 1 1HT MET 1 -14.403 -5.304 -1.439 2 H2 MET 1 2HT MET 1 -13.410 -3.935 -1.295 3 H3 MET 1 3HT MET 1 -13.673 -4.948 0.040 4 HA MET 1 HA MET 1 -12.466 -6.745 -1.010 5 HB2 MET 1 2HB MET 1 -12.860 -4.862 -3.279 6 HB3 MET 1 1HB MET 1 -11.311 -5.702 -3.243 7 HG2 MET 1 2HG MET 1 -12.416 -7.864 -3.193 8 HG3 MET 1 1HG MET 1 -13.996 -7.097 -3.016 9 HE1 MET 1 3HE MET 1 -11.247 -6.577 -6.674 10 HE2 MET 1 1HE MET 1 -10.803 -7.349 -5.149 11 HE3 MET 1 2HE MET 1 -11.120 -5.618 -5.203 12 H ALA 2 H ALA 2 -10.436 -6.803 -0.066 13 HA ALA 2 HA ALA 2 -9.166 -4.273 0.742 14 HB1 ALA 2 1HB ALA 2 -8.411 -7.195 1.095 15 HB2 ALA 2 2HB ALA 2 -9.314 -6.221 2.253 16 HB3 ALA 2 3HB ALA 2 -7.626 -5.847 1.912 17 H THR 3 H THR 3 -8.759 -3.627 -1.585 18 HA THR 3 HA THR 3 -6.521 -5.130 -2.866 19 HB THR 3 HB THR 3 -8.034 -2.865 -4.137 20 HG1 THR 3 1HG THR 3 -9.835 -3.911 -3.959 21 HG21 THR 3 3HG2 THR 3 -7.267 -5.541 -5.293 22 HG22 THR 3 1HG2 THR 3 -6.099 -4.222 -5.173 23 HG23 THR 3 2HG2 THR 3 -7.562 -4.021 -6.140 24 H LEU 4 H LEU 4 -7.512 -1.697 -2.366 25 HA LEU 4 HA LEU 4 -4.989 -0.523 -2.918 26 HB2 LEU 4 2HB LEU 4 -7.433 0.183 -1.329 27 HB3 LEU 4 1HB LEU 4 -6.007 1.204 -1.161 28 HG LEU 4 HG LEU 4 -7.371 0.515 -3.790 29 HD11 LEU 4 1HD1 LEU 4 -7.168 3.304 -2.786 30 HD12 LEU 4 2HD1 LEU 4 -8.283 2.251 -1.916 31 HD13 LEU 4 3HD1 LEU 4 -8.488 2.506 -3.645 32 HD21 LEU 4 3HD2 LEU 4 -5.368 1.093 -4.679 33 HD22 LEU 4 1HD2 LEU 4 -4.747 1.609 -3.117 34 HD23 LEU 4 2HD2 LEU 4 -5.685 2.731 -4.103 35 H GLU 5 H GLU 5 -6.383 -1.470 0.220 36 HA GLU 5 HA GLU 5 -4.115 -0.830 1.820 37 HB2 GLU 5 2HB GLU 5 -5.220 -2.525 3.388 38 HB3 GLU 5 1HB GLU 5 -6.238 -1.197 2.852 39 HG2 GLU 5 2HG GLU 5 -6.331 -3.555 1.079 40 HG3 GLU 5 1HG GLU 5 -6.932 -3.857 2.705 41 H LYS 6 H LYS 6 -4.897 -3.792 -0.015 42 HA LYS 6 HA LYS 6 -2.652 -5.273 1.109 43 HB2 LYS 6 2HB LYS 6 -4.982 -5.966 -0.072 44 HB3 LYS 6 1HB LYS 6 -3.915 -6.053 -1.472 45 HG2 LYS 6 2HG LYS 6 -3.498 -8.168 -0.712 46 HG3 LYS 6 1HG LYS 6 -2.382 -7.335 0.371 47 HD2 LYS 6 2HD LYS 6 -3.915 -7.369 2.173 48 HD3 LYS 6 1HD LYS 6 -5.277 -7.742 1.119 49 HE2 LYS 6 2HE LYS 6 -4.687 -9.795 2.266 50 HE3 LYS 6 1HE LYS 6 -4.121 -9.966 0.595 51 HZ1 LYS 6 3HZ LYS 6 -2.361 -10.548 2.157 52 HZ2 LYS 6 1HZ LYS 6 -2.480 -9.032 2.896 53 HZ3 LYS 6 2HZ LYS 6 -1.938 -9.150 1.293 54 H LEU 7 H LEU 7 -3.322 -3.734 -2.059 55 HA LEU 7 HA LEU 7 -0.804 -4.321 -3.247 56 HB2 LEU 7 2HB LEU 7 -1.663 -3.034 -4.931 57 HB3 LEU 7 1HB LEU 7 -3.123 -3.008 -3.951 58 HG LEU 7 HG LEU 7 -1.956 -0.934 -2.798 59 HD11 LEU 7 1HD1 LEU 7 -0.224 0.073 -3.899 60 HD12 LEU 7 2HD1 LEU 7 -0.839 -0.386 -5.489 61 HD13 LEU 7 3HD1 LEU 7 0.060 -1.553 -4.518 62 HD21 LEU 7 3HD2 LEU 7 -3.233 0.479 -4.188 63 HD22 LEU 7 1HD2 LEU 7 -4.025 -1.086 -4.365 64 HD23 LEU 7 2HD2 LEU 7 -2.931 -0.508 -5.618 65 H MET 8 H MET 8 -1.648 -2.197 -0.633 66 HA MET 8 HA MET 8 0.723 -0.468 -0.891 67 HB2 MET 8 2HB MET 8 -1.638 -0.796 0.934 68 HB3 MET 8 1HB MET 8 -0.212 0.014 1.583 69 HG2 MET 8 2HG MET 8 -1.728 0.785 -0.926 70 HG3 MET 8 1HG MET 8 -1.698 1.682 0.595 71 HE1 MET 8 3HE MET 8 2.038 2.680 0.957 72 HE2 MET 8 1HE MET 8 1.608 0.987 1.241 73 HE3 MET 8 2HE MET 8 0.526 2.272 1.771 74 H LYS 9 H LYS 9 -0.358 -2.969 1.482 75 HA LYS 9 HA LYS 9 2.144 -3.132 2.862 76 HB2 LYS 9 2HB LYS 9 -0.330 -4.160 3.205 77 HB3 LYS 9 1HB LYS 9 0.438 -5.555 2.460 78 HG2 LYS 9 2HG LYS 9 1.007 -6.012 4.635 79 HG3 LYS 9 1HG LYS 9 2.352 -4.942 4.247 80 HD2 LYS 9 2HD LYS 9 0.512 -3.102 4.978 81 HD3 LYS 9 1HD LYS 9 -0.016 -4.455 5.977 82 HE2 LYS 9 2HE LYS 9 1.960 -4.489 7.220 83 HE3 LYS 9 1HE LYS 9 2.920 -3.786 5.904 84 HZ1 LYS 9 3HZ LYS 9 2.602 -1.830 6.907 85 HZ2 LYS 9 1HZ LYS 9 1.441 -2.455 7.964 86 HZ3 LYS 9 2HZ LYS 9 0.982 -1.910 6.422 87 H ALA 10 H ALA 10 0.842 -4.798 0.040 88 HA ALA 10 HA ALA 10 2.880 -6.672 -0.593 89 HB1 ALA 10 1HB ALA 10 1.148 -4.727 -2.138 90 HB2 ALA 10 2HB ALA 10 0.956 -6.476 -2.027 91 HB3 ALA 10 3HB ALA 10 2.267 -5.785 -2.990 92 H PHE 11 H PHE 11 2.401 -3.420 -1.673 93 HA PHE 11 HA PHE 11 4.855 -3.083 -2.992 94 HB2 PHE 11 2HB PHE 11 2.750 -1.873 -3.366 95 HB3 PHE 11 1HB PHE 11 2.988 -1.065 -1.814 96 HD1 PHE 11 2HD PHE 11 4.525 -1.782 -5.051 97 HD2 PHE 11 1HD PHE 11 4.519 0.587 -1.498 98 HE1 PHE 11 2HE PHE 11 6.146 -0.188 -6.137 99 HE2 PHE 11 1HE PHE 11 6.148 2.205 -2.541 100 HZ PHE 11 HZ PHE 11 6.959 1.797 -4.868 101 H GLU 12 H GLU 12 3.716 -1.618 0.007 102 HA GLU 12 HA GLU 12 6.073 -0.271 0.546 103 HB2 GLU 12 2HB GLU 12 3.759 -1.331 2.074 104 HB3 GLU 12 1HB GLU 12 5.182 -1.025 3.061 105 HG2 GLU 12 2HG GLU 12 5.109 1.239 1.522 106 HG3 GLU 12 1HG GLU 12 3.391 0.881 1.696 107 H SER 13 H SER 13 5.193 -3.641 1.002 108 HA SER 13 HA SER 13 7.425 -4.559 2.509 109 HB2 SER 13 2HB SER 13 5.488 -5.721 0.511 110 HB3 SER 13 1HB SER 13 6.788 -6.718 1.143 111 HG SER 13 HG SER 13 4.527 -5.700 2.371 112 H LEU 14 H LEU 14 6.998 -3.884 -0.939 113 HA LEU 14 HA LEU 14 9.581 -4.901 -1.828 114 HB2 LEU 14 2HB LEU 14 7.660 -2.842 -2.956 115 HB3 LEU 14 1HB LEU 14 9.006 -3.545 -3.850 116 HG LEU 14 HG LEU 14 7.195 -5.515 -2.614 117 HD11 LEU 14 1HD1 LEU 14 6.138 -3.236 -3.963 118 HD12 LEU 14 2HD1 LEU 14 5.275 -4.648 -3.347 119 HD13 LEU 14 3HD1 LEU 14 5.905 -4.649 -4.990 120 HD21 LEU 14 3HD2 LEU 14 9.131 -5.606 -4.521 121 HD22 LEU 14 1HD2 LEU 14 7.717 -5.377 -5.551 122 HD23 LEU 14 2HD2 LEU 14 7.804 -6.760 -4.464 123 H LYS 15 H LYS 15 8.203 -1.858 -0.846 124 HA LYS 15 HA LYS 15 10.351 -0.076 -1.228 125 HB2 LYS 15 2HB LYS 15 8.461 0.972 -0.458 126 HB3 LYS 15 1HB LYS 15 7.827 -0.517 0.179 127 HG2 LYS 15 2HG LYS 15 8.866 -0.231 2.246 128 HG3 LYS 15 1HG LYS 15 9.979 0.991 1.623 129 HD2 LYS 15 2HD LYS 15 7.978 2.479 1.187 130 HD3 LYS 15 1HD LYS 15 6.985 1.286 2.028 131 HE2 LYS 15 2HE LYS 15 9.430 2.489 3.345 132 HE3 LYS 15 1HE LYS 15 7.846 3.278 3.434 133 HZ1 LYS 15 3HZ LYS 15 8.400 0.458 4.187 134 HZ2 LYS 15 1HZ LYS 15 6.880 1.217 4.259 135 HZ3 LYS 15 2HZ LYS 15 8.152 1.730 5.279 136 H SER 16 H SER 16 9.415 -2.280 1.293 137 HA SER 16 HA SER 16 11.556 -1.972 3.158 138 HB2 SER 16 2HB SER 16 9.295 -3.773 2.598 139 HB3 SER 16 1HB SER 16 10.626 -4.544 3.454 140 HG SER 16 HG SER 16 9.464 -3.623 5.047 141 H PHE 17 H PHE 17 11.058 -4.988 1.311 142 HA PHE 17 HA PHE 17 13.930 -5.566 1.462 143 HB2 PHE 17 2HB PHE 17 13.167 -7.699 0.361 144 HB3 PHE 17 1HB PHE 17 12.381 -7.341 1.883 145 HD1 PHE 17 2HD PHE 17 11.883 -6.589 -1.788 146 HD2 PHE 17 1HD PHE 17 10.096 -7.691 1.967 147 HE1 PHE 17 2HE PHE 17 9.659 -6.733 -2.883 148 HE2 PHE 17 1HE PHE 17 7.886 -7.860 0.859 149 HZ PHE 17 HZ PHE 17 7.672 -7.390 -1.565 150 HN1 NH2 18 1H PHE 17 12.456 -3.560 -0.680 151 HN2 NH2 18 2H PHE 17 13.342 -3.925 -2.080 Start of MODEL 8 1 H1 MET 1 1HT MET 1 -0.601 7.185 -0.241 2 H2 MET 1 2HT MET 1 -1.203 7.839 1.199 3 H3 MET 1 3HT MET 1 -1.906 8.268 -0.285 4 HA MET 1 HA MET 1 -2.053 5.650 1.115 5 HB2 MET 1 2HB MET 1 -3.914 7.884 0.303 6 HB3 MET 1 1HB MET 1 -4.541 6.258 0.583 7 HG2 MET 1 2HG MET 1 -4.690 6.965 2.746 8 HG3 MET 1 1HG MET 1 -2.972 6.567 2.789 9 HE1 MET 1 3HE MET 1 -3.210 9.162 5.036 10 HE2 MET 1 1HE MET 1 -1.600 9.152 4.303 11 HE3 MET 1 2HE MET 1 -2.496 7.647 4.500 12 H ALA 2 H ALA 2 -2.995 3.913 -0.102 13 HA ALA 2 HA ALA 2 -2.454 4.073 -3.021 14 HB1 ALA 2 1HB ALA 2 -2.258 1.739 -2.877 15 HB2 ALA 2 2HB ALA 2 -3.355 1.639 -1.498 16 HB3 ALA 2 3HB ALA 2 -1.714 2.250 -1.278 17 H THR 3 H THR 3 -4.291 2.188 -3.984 18 HA THR 3 HA THR 3 -6.753 3.755 -4.017 19 HB THR 3 HB THR 3 -7.374 1.789 -5.572 20 HG1 THR 3 1HG THR 3 -6.059 0.174 -5.570 21 HG21 THR 3 3HG2 THR 3 -4.915 2.743 -6.772 22 HG22 THR 3 1HG2 THR 3 -5.740 4.051 -5.933 23 HG23 THR 3 2HG2 THR 3 -6.584 3.142 -7.188 24 H LEU 4 H LEU 4 -5.967 0.339 -3.192 25 HA LEU 4 HA LEU 4 -8.381 0.350 -1.455 26 HB2 LEU 4 2HB LEU 4 -7.984 -1.248 -3.480 27 HB3 LEU 4 1HB LEU 4 -6.874 -2.088 -2.401 28 HG LEU 4 HG LEU 4 -8.698 -2.363 -0.744 29 HD11 LEU 4 1HD1 LEU 4 -10.188 -0.598 -1.014 30 HD12 LEU 4 2HD1 LEU 4 -11.063 -1.895 -1.826 31 HD13 LEU 4 3HD1 LEU 4 -10.168 -0.709 -2.776 32 HD21 LEU 4 3HD2 LEU 4 -10.237 -3.767 -2.360 33 HD22 LEU 4 1HD2 LEU 4 -8.565 -4.255 -2.101 34 HD23 LEU 4 2HD2 LEU 4 -9.007 -3.365 -3.558 35 H GLU 5 H GLU 5 -6.170 -2.221 -0.827 36 HA GLU 5 HA GLU 5 -4.765 -0.697 1.286 37 HB2 GLU 5 2HB GLU 5 -5.663 -2.995 2.601 38 HB3 GLU 5 1HB GLU 5 -6.261 -1.360 2.834 39 HG2 GLU 5 2HG GLU 5 -8.274 -2.239 2.244 40 HG3 GLU 5 1HG GLU 5 -7.666 -2.163 0.599 41 H LYS 6 H LYS 6 -5.332 -4.122 0.336 42 HA LYS 6 HA LYS 6 -2.938 -5.226 1.201 43 HB2 LYS 6 2HB LYS 6 -5.103 -5.975 -0.369 44 HB3 LYS 6 1HB LYS 6 -3.728 -6.198 -1.452 45 HG2 LYS 6 2HG LYS 6 -3.424 -7.195 1.345 46 HG3 LYS 6 1HG LYS 6 -4.499 -8.104 0.288 47 HD2 LYS 6 2HD LYS 6 -2.074 -7.418 -1.132 48 HD3 LYS 6 1HD LYS 6 -1.675 -8.227 0.382 49 HE2 LYS 6 2HE LYS 6 -1.961 -9.958 -1.282 50 HE3 LYS 6 1HE LYS 6 -3.412 -10.004 -0.260 51 HZ1 LYS 6 3HZ LYS 6 -3.975 -9.949 -2.630 52 HZ2 LYS 6 1HZ LYS 6 -3.152 -8.479 -2.802 53 HZ3 LYS 6 2HZ LYS 6 -4.541 -8.565 -1.828 54 H LEU 7 H LEU 7 -3.356 -3.545 -1.925 55 HA LEU 7 HA LEU 7 -0.818 -4.110 -3.020 56 HB2 LEU 7 2HB LEU 7 -1.366 -2.437 -4.543 57 HB3 LEU 7 1HB LEU 7 -2.952 -2.780 -3.860 58 HG LEU 7 HG LEU 7 -2.237 -0.913 -2.115 59 HD11 LEU 7 1HD1 LEU 7 -0.203 -0.043 -2.620 60 HD12 LEU 7 2HD1 LEU 7 -1.022 0.771 -3.952 61 HD13 LEU 7 3HD1 LEU 7 -0.204 -0.765 -4.230 62 HD21 LEU 7 3HD2 LEU 7 -2.882 0.436 -4.612 63 HD22 LEU 7 1HD2 LEU 7 -3.865 0.238 -3.163 64 HD23 LEU 7 2HD2 LEU 7 -3.840 -1.027 -4.392 65 H MET 8 H MET 8 -1.580 -2.185 -0.216 66 HA MET 8 HA MET 8 0.827 -0.516 -0.357 67 HB2 MET 8 2HB MET 8 -1.282 -1.132 1.739 68 HB3 MET 8 1HB MET 8 0.091 -0.084 2.089 69 HG2 MET 8 2HG MET 8 -1.028 0.721 -0.418 70 HG3 MET 8 1HG MET 8 -2.338 0.600 0.752 71 HE1 MET 8 3HE MET 8 1.315 3.321 0.756 72 HE2 MET 8 1HE MET 8 0.895 2.002 -0.344 73 HE3 MET 8 2HE MET 8 1.566 1.648 1.245 74 H LYS 9 H LYS 9 -0.178 -3.260 1.758 75 HA LYS 9 HA LYS 9 2.382 -3.594 2.988 76 HB2 LYS 9 2HB LYS 9 0.003 -4.634 3.474 77 HB3 LYS 9 1HB LYS 9 0.521 -5.880 2.340 78 HG2 LYS 9 2HG LYS 9 1.078 -6.591 4.604 79 HG3 LYS 9 1HG LYS 9 2.569 -6.240 3.731 80 HD2 LYS 9 2HD LYS 9 3.130 -4.613 5.187 81 HD3 LYS 9 1HD LYS 9 1.544 -3.849 5.030 82 HE2 LYS 9 2HE LYS 9 1.605 -6.386 6.602 83 HE3 LYS 9 1HE LYS 9 2.391 -4.982 7.352 84 HZ1 LYS 9 3HZ LYS 9 0.415 -3.663 6.875 85 HZ2 LYS 9 1HZ LYS 9 0.027 -4.996 7.845 86 HZ3 LYS 9 2HZ LYS 9 -0.344 -5.020 6.193 87 H ALA 10 H ALA 10 0.968 -4.787 0.019 88 HA ALA 10 HA ALA 10 2.951 -6.602 -0.925 89 HB1 ALA 10 1HB ALA 10 0.861 -4.794 -1.958 90 HB2 ALA 10 2HB ALA 10 1.307 -6.399 -2.538 91 HB3 ALA 10 3HB ALA 10 2.206 -4.982 -3.080 92 H PHE 11 H PHE 11 2.429 -3.264 -1.700 93 HA PHE 11 HA PHE 11 4.867 -2.785 -3.003 94 HB2 PHE 11 2HB PHE 11 2.715 -1.544 -3.147 95 HB3 PHE 11 1HB PHE 11 3.103 -0.852 -1.568 96 HD1 PHE 11 2HD PHE 11 4.512 -1.484 -4.904 97 HD2 PHE 11 1HD PHE 11 4.611 0.818 -1.309 98 HE1 PHE 11 2HE PHE 11 6.144 0.097 -5.986 99 HE2 PHE 11 1HE PHE 11 6.263 2.413 -2.352 100 HZ PHE 11 HZ PHE 11 7.025 2.034 -4.695 101 H GLU 12 H GLU 12 3.831 -1.565 0.161 102 HA GLU 12 HA GLU 12 6.254 -0.329 0.693 103 HB2 GLU 12 2HB GLU 12 3.973 -1.418 2.276 104 HB3 GLU 12 1HB GLU 12 5.448 -1.133 3.192 105 HG2 GLU 12 2HG GLU 12 4.788 1.062 1.352 106 HG3 GLU 12 1HG GLU 12 3.554 0.792 2.582 107 H SER 13 H SER 13 5.302 -3.716 0.911 108 HA SER 13 HA SER 13 7.557 -4.794 2.299 109 HB2 SER 13 2HB SER 13 5.502 -5.735 0.323 110 HB3 SER 13 1HB SER 13 6.886 -6.777 0.609 111 HG SER 13 HG SER 13 4.776 -6.060 2.266 112 H LEU 14 H LEU 14 7.063 -3.803 -1.071 113 HA LEU 14 HA LEU 14 9.586 -4.804 -2.117 114 HB2 LEU 14 2HB LEU 14 7.689 -2.604 -2.992 115 HB3 LEU 14 1HB LEU 14 8.997 -3.239 -3.985 116 HG LEU 14 HG LEU 14 7.205 -5.304 -2.888 117 HD11 LEU 14 1HD1 LEU 14 5.844 -4.275 -5.143 118 HD12 LEU 14 2HD1 LEU 14 6.123 -2.918 -4.057 119 HD13 LEU 14 3HD1 LEU 14 5.268 -4.348 -3.479 120 HD21 LEU 14 3HD2 LEU 14 7.664 -4.877 -5.800 121 HD22 LEU 14 1HD2 LEU 14 7.741 -6.366 -4.861 122 HD23 LEU 14 2HD2 LEU 14 9.090 -5.230 -4.826 123 H LYS 15 H LYS 15 8.355 -1.856 -0.794 124 HA LYS 15 HA LYS 15 10.589 -0.130 -1.032 125 HB2 LYS 15 2HB LYS 15 8.661 0.895 -0.280 126 HB3 LYS 15 1HB LYS 15 8.039 -0.592 0.371 127 HG2 LYS 15 2HG LYS 15 8.376 0.318 2.375 128 HG3 LYS 15 1HG LYS 15 10.084 -0.006 2.111 129 HD2 LYS 15 2HD LYS 15 10.293 2.258 1.035 130 HD3 LYS 15 1HD LYS 15 8.618 2.579 1.481 131 HE2 LYS 15 2HE LYS 15 10.894 1.985 3.414 132 HE3 LYS 15 1HE LYS 15 10.099 3.551 3.181 133 HZ1 LYS 15 3HZ LYS 15 9.077 1.126 4.459 134 HZ2 LYS 15 1HZ LYS 15 7.954 2.067 3.589 135 HZ3 LYS 15 2HZ LYS 15 8.838 2.749 4.880 136 H SER 16 H SER 16 9.455 -2.402 1.366 137 HA SER 16 HA SER 16 11.493 -2.340 3.320 138 HB2 SER 16 2HB SER 16 9.390 -4.184 2.345 139 HB3 SER 16 1HB SER 16 10.641 -4.927 3.335 140 HG SER 16 HG SER 16 8.595 -3.261 4.034 141 H PHE 17 H PHE 17 11.187 -4.979 0.905 142 HA PHE 17 HA PHE 17 14.087 -5.484 1.160 143 HB2 PHE 17 2HB PHE 17 13.468 -7.451 -0.310 144 HB3 PHE 17 1HB PHE 17 12.674 -7.408 1.250 145 HD1 PHE 17 1HD PHE 17 12.143 -6.335 -2.315 146 HD2 PHE 17 2HD PHE 17 10.343 -7.696 1.344 147 HE1 PHE 17 1HE PHE 17 9.940 -6.473 -3.445 148 HE2 PHE 17 2HE PHE 17 8.140 -7.830 0.203 149 HZ PHE 17 HZ PHE 17 7.946 -7.242 -2.195 150 HN1 NH2 18 1H PHE 17 13.284 -2.984 -0.275 151 HN2 NH2 18 2H PHE 17 13.873 -3.155 -1.855 Start of MODEL 9 1 H1 MET 1 1HT MET 1 -13.728 -0.175 -9.056 2 H2 MET 1 2HT MET 1 -13.670 -1.279 -7.775 3 H3 MET 1 3HT MET 1 -12.346 -1.114 -8.823 4 HA MET 1 HA MET 1 -12.747 1.428 -7.874 5 HB2 MET 1 2HB MET 1 -12.983 -0.669 -5.690 6 HB3 MET 1 1HB MET 1 -12.837 1.064 -5.434 7 HG2 MET 1 2HG MET 1 -14.994 1.502 -6.254 8 HG3 MET 1 1HG MET 1 -15.085 -0.038 -7.114 9 HE1 MET 1 3HE MET 1 -14.396 -2.360 -4.160 10 HE2 MET 1 1HE MET 1 -14.261 -2.029 -5.895 11 HE3 MET 1 2HE MET 1 -15.761 -2.660 -5.231 12 H ALA 2 H ALA 2 -10.643 2.151 -7.711 13 HA ALA 2 HA ALA 2 -8.442 0.207 -7.772 14 HB1 ALA 2 1HB ALA 2 -8.546 3.249 -7.658 15 HB2 ALA 2 2HB ALA 2 -8.417 2.273 -9.120 16 HB3 ALA 2 3HB ALA 2 -7.090 2.305 -7.961 17 H THR 3 H THR 3 -9.607 -0.377 -5.466 18 HA THR 3 HA THR 3 -8.546 1.257 -3.252 19 HB THR 3 HB THR 3 -9.767 -0.768 -2.045 20 HG1 THR 3 1HG THR 3 -11.299 -1.715 -3.376 21 HG21 THR 3 3HG2 THR 3 -12.008 0.488 -2.847 22 HG22 THR 3 1HG2 THR 3 -10.818 1.638 -3.452 23 HG23 THR 3 2HG2 THR 3 -10.857 1.230 -1.737 24 H LEU 4 H LEU 4 -8.567 -2.283 -3.772 25 HA LEU 4 HA LEU 4 -6.994 -3.905 -3.060 26 HB2 LEU 4 2HB LEU 4 -6.448 -2.536 -5.325 27 HB3 LEU 4 1HB LEU 4 -4.964 -2.234 -4.421 28 HG LEU 4 HG LEU 4 -6.146 -4.916 -5.211 29 HD11 LEU 4 1HD1 LEU 4 -3.969 -5.212 -6.308 30 HD12 LEU 4 2HD1 LEU 4 -3.438 -3.639 -5.712 31 HD13 LEU 4 3HD1 LEU 4 -4.749 -3.742 -6.887 32 HD21 LEU 4 3HD2 LEU 4 -5.252 -4.840 -2.811 33 HD22 LEU 4 1HD2 LEU 4 -3.673 -4.492 -3.517 34 HD23 LEU 4 2HD2 LEU 4 -4.487 -6.011 -3.881 35 H GLU 5 H GLU 5 -7.328 -2.329 -0.861 36 HA GLU 5 HA GLU 5 -5.246 -0.778 0.163 37 HB2 GLU 5 2HB GLU 5 -6.078 -1.599 2.374 38 HB3 GLU 5 1HB GLU 5 -7.373 -1.129 1.283 39 HG2 GLU 5 2HG GLU 5 -6.629 -3.965 1.026 40 HG3 GLU 5 1HG GLU 5 -7.226 -3.541 2.628 41 H LYS 6 H LYS 6 -5.310 -4.284 -0.248 42 HA LYS 6 HA LYS 6 -3.157 -5.017 1.472 43 HB2 LYS 6 2HB LYS 6 -4.883 -6.203 -0.402 44 HB3 LYS 6 1HB LYS 6 -3.269 -6.480 -1.055 45 HG2 LYS 6 2HG LYS 6 -3.996 -7.074 1.829 46 HG3 LYS 6 1HG LYS 6 -4.129 -8.274 0.542 47 HD2 LYS 6 2HD LYS 6 -1.584 -7.206 0.178 48 HD3 LYS 6 1HD LYS 6 -1.744 -7.299 1.935 49 HE2 LYS 6 2HE LYS 6 -2.266 -9.591 -0.000 50 HE3 LYS 6 1HE LYS 6 -0.830 -9.419 1.025 51 HZ1 LYS 6 3HZ LYS 6 -3.596 -10.016 1.790 52 HZ2 LYS 6 1HZ LYS 6 -2.686 -9.064 2.859 53 HZ3 LYS 6 2HZ LYS 6 -2.150 -10.617 2.426 54 H LEU 7 H LEU 7 -3.171 -3.660 -1.791 55 HA LEU 7 HA LEU 7 -0.525 -4.145 -2.609 56 HB2 LEU 7 2HB LEU 7 -0.988 -2.543 -4.215 57 HB3 LEU 7 1HB LEU 7 -2.623 -2.836 -3.633 58 HG LEU 7 HG LEU 7 -1.875 -0.908 -1.887 59 HD11 LEU 7 1HD1 LEU 7 -0.775 0.817 -3.597 60 HD12 LEU 7 2HD1 LEU 7 -0.093 -0.660 -4.276 61 HD13 LEU 7 3HD1 LEU 7 0.218 -0.238 -2.593 62 HD21 LEU 7 3HD2 LEU 7 -3.531 0.231 -2.911 63 HD22 LEU 7 1HD2 LEU 7 -3.628 -1.136 -4.016 64 HD23 LEU 7 2HD2 LEU 7 -2.669 0.279 -4.448 65 H MET 8 H MET 8 -1.633 -2.139 0.045 66 HA MET 8 HA MET 8 0.633 -0.359 0.172 67 HB2 MET 8 2HB MET 8 -0.304 0.258 2.304 68 HB3 MET 8 1HB MET 8 -1.680 -0.180 1.298 69 HG2 MET 8 2HG MET 8 -1.481 -2.529 2.297 70 HG3 MET 8 1HG MET 8 -0.372 -1.823 3.470 71 HE1 MET 8 3HE MET 8 -2.011 1.264 3.806 72 HE2 MET 8 1HE MET 8 -0.771 0.255 4.565 73 HE3 MET 8 2HE MET 8 -2.250 0.650 5.441 74 H LYS 9 H LYS 9 -0.030 -3.541 1.704 75 HA LYS 9 HA LYS 9 2.557 -3.616 3.036 76 HB2 LYS 9 2HB LYS 9 0.149 -4.931 3.268 77 HB3 LYS 9 1HB LYS 9 1.116 -6.126 2.411 78 HG2 LYS 9 2HG LYS 9 1.430 -6.517 4.775 79 HG3 LYS 9 1HG LYS 9 2.919 -5.797 4.157 80 HD2 LYS 9 2HD LYS 9 1.411 -3.572 4.837 81 HD3 LYS 9 1HD LYS 9 0.997 -4.728 6.105 82 HE2 LYS 9 2HE LYS 9 3.860 -4.048 5.305 83 HE3 LYS 9 1HE LYS 9 3.014 -3.335 6.690 84 HZ1 LYS 9 3HZ LYS 9 4.295 -5.309 7.325 85 HZ2 LYS 9 1HZ LYS 9 3.398 -6.249 6.244 86 HZ3 LYS 9 2HZ LYS 9 2.632 -5.540 7.583 87 H ALA 10 H ALA 10 1.088 -4.934 0.137 88 HA ALA 10 HA ALA 10 3.102 -6.478 -1.052 89 HB1 ALA 10 1HB ALA 10 1.625 -6.151 -2.787 90 HB2 ALA 10 2HB ALA 10 2.132 -4.466 -2.899 91 HB3 ALA 10 3HB ALA 10 0.814 -4.916 -1.820 92 H PHE 11 H PHE 11 2.466 -3.107 -1.510 93 HA PHE 11 HA PHE 11 4.774 -2.375 -2.859 94 HB2 PHE 11 2HB PHE 11 2.580 -1.205 -2.632 95 HB3 PHE 11 1HB PHE 11 3.146 -0.671 -1.039 96 HD1 PHE 11 2HD PHE 11 4.178 -0.947 -4.564 97 HD2 PHE 11 1HD PHE 11 4.626 0.986 -0.781 98 HE1 PHE 11 2HE PHE 11 5.641 0.793 -5.651 99 HE2 PHE 11 1HE PHE 11 6.104 2.737 -1.827 100 HZ PHE 11 HZ PHE 11 6.607 2.626 -4.266 101 H GLU 12 H GLU 12 3.995 -1.585 0.497 102 HA GLU 12 HA GLU 12 6.457 -0.407 0.972 103 HB2 GLU 12 2HB GLU 12 4.407 -1.869 2.658 104 HB3 GLU 12 1HB GLU 12 5.889 -1.321 3.421 105 HG2 GLU 12 2HG GLU 12 5.117 0.885 1.933 106 HG3 GLU 12 1HG GLU 12 3.586 0.246 2.526 107 H SER 13 H SER 13 5.483 -3.808 0.980 108 HA SER 13 HA SER 13 7.944 -4.918 1.971 109 HB2 SER 13 2HB SER 13 5.527 -5.825 0.470 110 HB3 SER 13 1HB SER 13 6.953 -6.853 0.364 111 HG SER 13 HG SER 13 6.985 -6.999 2.601 112 H LEU 14 H LEU 14 6.868 -3.798 -1.210 113 HA LEU 14 HA LEU 14 9.110 -4.824 -2.762 114 HB2 LEU 14 2HB LEU 14 7.244 -2.473 -3.209 115 HB3 LEU 14 1HB LEU 14 8.297 -3.171 -4.433 116 HG LEU 14 HG LEU 14 6.414 -5.018 -3.057 117 HD11 LEU 14 1HD1 LEU 14 5.572 -2.561 -4.248 118 HD12 LEU 14 2HD1 LEU 14 4.571 -3.878 -3.629 119 HD13 LEU 14 3HD1 LEU 14 5.093 -3.882 -5.311 120 HD21 LEU 14 3HD2 LEU 14 6.408 -5.108 -5.921 121 HD22 LEU 14 1HD2 LEU 14 7.063 -6.299 -4.796 122 HD23 LEU 14 2HD2 LEU 14 8.079 -4.981 -5.377 123 H LYS 15 H LYS 15 8.295 -1.913 -1.045 124 HA LYS 15 HA LYS 15 10.393 -0.176 -1.691 125 HB2 LYS 15 2HB LYS 15 8.854 0.754 -0.266 126 HB3 LYS 15 1HB LYS 15 8.357 -0.798 0.316 127 HG2 LYS 15 2HG LYS 15 9.210 0.179 2.235 128 HG3 LYS 15 1HG LYS 15 10.598 -0.737 1.647 129 HD2 LYS 15 2HD LYS 15 11.658 1.199 0.780 130 HD3 LYS 15 1HD LYS 15 10.162 2.136 0.817 131 HE2 LYS 15 2HE LYS 15 11.498 2.906 2.665 132 HE3 LYS 15 1HE LYS 15 10.230 1.885 3.365 133 HZ1 LYS 15 3HZ LYS 15 12.942 0.930 2.608 134 HZ2 LYS 15 1HZ LYS 15 11.728 0.019 3.369 135 HZ3 LYS 15 2HZ LYS 15 12.455 1.304 4.189 136 H SER 16 H SER 16 10.066 -2.810 0.543 137 HA SER 16 HA SER 16 12.612 -2.854 1.810 138 HB2 SER 16 2HB SER 16 10.201 -4.428 1.582 139 HB3 SER 16 1HB SER 16 11.611 -5.486 1.579 140 HG SER 16 HG SER 16 10.501 -4.069 3.616 141 H PHE 17 H PHE 17 11.602 -5.405 -0.459 142 HA PHE 17 HA PHE 17 14.379 -5.961 -1.152 143 HB2 PHE 17 2HB PHE 17 13.271 -7.738 -2.564 144 HB3 PHE 17 1HB PHE 17 12.869 -7.801 -0.858 145 HD1 PHE 17 1HD PHE 17 11.644 -6.444 -4.138 146 HD2 PHE 17 2HD PHE 17 10.603 -7.799 -0.191 147 HE1 PHE 17 1HE PHE 17 9.239 -6.297 -4.716 148 HE2 PHE 17 2HE PHE 17 8.194 -7.635 -0.774 149 HZ PHE 17 HZ PHE 17 7.516 -6.909 -3.044 150 HN1 NH2 18 1H PHE 17 12.047 -3.846 -2.582 151 HN2 NH2 18 2H PHE 17 12.827 -3.681 -4.082 Start of MODEL 10 1 H1 MET 1 1HT MET 1 -15.099 -1.770 -0.325 2 H2 MET 1 2HT MET 1 -15.159 -2.894 0.943 3 H3 MET 1 3HT MET 1 -13.896 -2.949 -0.185 4 HA MET 1 HA MET 1 -13.554 -0.463 0.673 5 HB2 MET 1 2HB MET 1 -14.922 -2.075 2.839 6 HB3 MET 1 1HB MET 1 -13.935 -0.664 3.200 7 HG2 MET 1 2HG MET 1 -15.454 0.812 2.283 8 HG3 MET 1 1HG MET 1 -16.036 -0.361 1.103 9 HE1 MET 1 3HE MET 1 -16.517 -0.091 5.476 10 HE2 MET 1 1HE MET 1 -17.537 1.169 4.754 11 HE3 MET 1 2HE MET 1 -15.832 1.060 4.331 12 H ALA 2 H ALA 2 -13.282 -3.608 2.409 13 HA ALA 2 HA ALA 2 -10.423 -3.149 2.898 14 HB1 ALA 2 1HB ALA 2 -11.631 -4.225 4.641 15 HB2 ALA 2 2HB ALA 2 -10.728 -5.531 3.872 16 HB3 ALA 2 3HB ALA 2 -12.438 -5.312 3.511 17 H THR 3 H THR 3 -9.653 -3.100 0.648 18 HA THR 3 HA THR 3 -9.142 -5.817 -0.414 19 HB THR 3 HB THR 3 -10.472 -3.698 -2.137 20 HG1 THR 3 1HG THR 3 -11.545 -5.749 -0.514 21 HG21 THR 3 3HG2 THR 3 -9.929 -6.658 -2.442 22 HG22 THR 3 1HG2 THR 3 -9.273 -5.342 -3.420 23 HG23 THR 3 2HG2 THR 3 -10.986 -5.747 -3.517 24 H LEU 4 H LEU 4 -8.965 -2.478 -1.750 25 HA LEU 4 HA LEU 4 -6.517 -2.823 -3.117 26 HB2 LEU 4 2HB LEU 4 -8.099 -0.496 -2.087 27 HB3 LEU 4 1HB LEU 4 -6.533 -0.209 -2.841 28 HG LEU 4 HG LEU 4 -8.714 -1.859 -4.142 29 HD11 LEU 4 1HD1 LEU 4 -9.770 0.155 -4.318 30 HD12 LEU 4 2HD1 LEU 4 -8.594 0.429 -5.603 31 HD13 LEU 4 3HD1 LEU 4 -8.301 1.071 -3.986 32 HD21 LEU 4 3HD2 LEU 4 -6.376 -0.443 -5.434 33 HD22 LEU 4 1HD2 LEU 4 -7.374 -1.739 -6.097 34 HD23 LEU 4 2HD2 LEU 4 -6.228 -2.085 -4.805 35 H GLU 5 H GLU 5 -7.008 -1.926 0.289 36 HA GLU 5 HA GLU 5 -4.525 -0.768 0.916 37 HB2 GLU 5 2HB GLU 5 -4.927 -1.781 3.189 38 HB3 GLU 5 1HB GLU 5 -6.336 -0.958 2.523 39 HG2 GLU 5 2HG GLU 5 -6.422 -3.654 1.609 40 HG3 GLU 5 1HG GLU 5 -6.088 -3.695 3.341 41 H LYS 6 H LYS 6 -5.130 -4.064 -0.066 42 HA LYS 6 HA LYS 6 -2.902 -5.377 1.136 43 HB2 LYS 6 2HB LYS 6 -4.829 -5.793 -1.055 44 HB3 LYS 6 1HB LYS 6 -3.289 -6.599 -1.314 45 HG2 LYS 6 2HG LYS 6 -3.486 -7.648 0.935 46 HG3 LYS 6 1HG LYS 6 -5.064 -6.890 1.132 47 HD2 LYS 6 2HD LYS 6 -5.033 -8.205 -1.408 48 HD3 LYS 6 1HD LYS 6 -4.445 -9.343 -0.195 49 HE2 LYS 6 2HE LYS 6 -6.805 -9.620 -0.123 50 HE3 LYS 6 1HE LYS 6 -6.481 -8.521 1.230 51 HZ1 LYS 6 3HZ LYS 6 -8.191 -7.542 -0.066 52 HZ2 LYS 6 1HZ LYS 6 -7.352 -7.782 -1.512 53 HZ3 LYS 6 2HZ LYS 6 -6.779 -6.651 -0.384 54 H LEU 7 H LEU 7 -3.187 -3.852 -2.078 55 HA LEU 7 HA LEU 7 -0.536 -4.316 -2.944 56 HB2 LEU 7 2HB LEU 7 -1.073 -2.787 -4.630 57 HB3 LEU 7 1HB LEU 7 -2.673 -3.270 -4.077 58 HG LEU 7 HG LEU 7 -2.345 -1.220 -2.407 59 HD11 LEU 7 1HD1 LEU 7 0.033 -0.999 -3.703 60 HD12 LEU 7 2HD1 LEU 7 -0.815 0.385 -3.012 61 HD13 LEU 7 3HD1 LEU 7 -0.966 0.026 -4.731 62 HD21 LEU 7 3HD2 LEU 7 -4.180 -0.910 -3.730 63 HD22 LEU 7 1HD2 LEU 7 -3.347 -1.453 -5.187 64 HD23 LEU 7 2HD2 LEU 7 -3.120 0.196 -4.604 65 H MET 8 H MET 8 -1.658 -2.288 -0.354 66 HA MET 8 HA MET 8 0.573 -0.397 -0.473 67 HB2 MET 8 2HB MET 8 -0.900 0.675 0.884 68 HB3 MET 8 1HB MET 8 -1.906 -0.765 0.944 69 HG2 MET 8 2HG MET 8 -0.638 -1.630 2.835 70 HG3 MET 8 1HG MET 8 0.490 -0.276 2.735 71 HE1 MET 8 3HE MET 8 0.129 1.934 4.147 72 HE2 MET 8 1HE MET 8 0.359 0.382 4.963 73 HE3 MET 8 2HE MET 8 -0.821 1.536 5.574 74 H LYS 9 H LYS 9 -0.216 -3.214 1.664 75 HA LYS 9 HA LYS 9 2.353 -3.181 2.970 76 HB2 LYS 9 2HB LYS 9 -0.072 -4.426 3.310 77 HB3 LYS 9 1HB LYS 9 0.910 -5.741 2.663 78 HG2 LYS 9 2HG LYS 9 1.167 -5.796 5.063 79 HG3 LYS 9 1HG LYS 9 2.668 -5.151 4.403 80 HD2 LYS 9 2HD LYS 9 1.414 -2.821 4.711 81 HD3 LYS 9 1HD LYS 9 0.494 -3.726 5.907 82 HE2 LYS 9 2HE LYS 9 2.232 -3.016 7.266 83 HE3 LYS 9 1HE LYS 9 2.989 -4.488 6.625 84 HZ1 LYS 9 3HZ LYS 9 3.151 -1.980 5.066 85 HZ2 LYS 9 1HZ LYS 9 4.220 -3.306 5.110 86 HZ3 LYS 9 2HZ LYS 9 4.187 -2.207 6.401 87 H ALA 10 H ALA 10 1.007 -4.714 0.126 88 HA ALA 10 HA ALA 10 3.076 -6.479 -0.702 89 HB1 ALA 10 1HB ALA 10 2.344 -5.533 -3.022 90 HB2 ALA 10 2HB ALA 10 1.237 -4.512 -2.109 91 HB3 ALA 10 3HB ALA 10 1.073 -6.267 -2.042 92 H PHE 11 H PHE 11 2.418 -3.214 -1.661 93 HA PHE 11 HA PHE 11 4.769 -2.623 -3.018 94 HB2 PHE 11 2HB PHE 11 2.689 -1.358 -3.087 95 HB3 PHE 11 1HB PHE 11 2.899 -0.917 -1.394 96 HD1 PHE 11 1HD PHE 11 4.461 -0.787 -4.695 97 HD2 PHE 11 2HD PHE 11 4.335 0.739 -0.708 98 HE1 PHE 11 1HE PHE 11 5.988 1.082 -5.390 99 HE2 PHE 11 2HE PHE 11 5.857 2.634 -1.366 100 HZ PHE 11 HZ PHE 11 6.685 2.791 -3.708 101 H GLU 12 H GLU 12 3.848 -1.595 0.256 102 HA GLU 12 HA GLU 12 6.240 -0.337 0.853 103 HB2 GLU 12 2HB GLU 12 4.321 -1.959 2.566 104 HB3 GLU 12 1HB GLU 12 5.628 -1.026 3.269 105 HG2 GLU 12 2HG GLU 12 4.741 1.032 2.320 106 HG3 GLU 12 1HG GLU 12 3.491 0.127 1.466 107 H SER 13 H SER 13 5.368 -3.776 1.222 108 HA SER 13 HA SER 13 7.841 -4.787 2.263 109 HB2 SER 13 2HB SER 13 5.598 -5.900 0.554 110 HB3 SER 13 1HB SER 13 6.920 -6.916 1.135 111 HG SER 13 HG SER 13 4.812 -5.721 2.499 112 H LEU 14 H LEU 14 6.893 -3.672 -0.870 113 HA LEU 14 HA LEU 14 9.232 -4.830 -2.229 114 HB2 LEU 14 2HB LEU 14 7.444 -4.984 -3.686 115 HB3 LEU 14 1HB LEU 14 6.566 -3.706 -2.867 116 HG LEU 14 HG LEU 14 7.170 -3.223 -5.249 117 HD11 LEU 14 1HD1 LEU 14 8.640 -1.191 -3.701 118 HD12 LEU 14 2HD1 LEU 14 7.005 -1.571 -3.155 119 HD13 LEU 14 3HD1 LEU 14 7.280 -1.026 -4.807 120 HD21 LEU 14 3HD2 LEU 14 9.621 -2.363 -5.459 121 HD22 LEU 14 1HD2 LEU 14 9.292 -4.085 -5.626 122 HD23 LEU 14 2HD2 LEU 14 9.935 -3.454 -4.114 123 H LYS 15 H LYS 15 7.908 -1.782 -1.137 124 HA LYS 15 HA LYS 15 9.753 0.113 -2.104 125 HB2 LYS 15 2HB LYS 15 8.164 1.122 -0.808 126 HB3 LYS 15 1HB LYS 15 7.749 -0.378 -0.054 127 HG2 LYS 15 2HG LYS 15 8.432 1.056 1.692 128 HG3 LYS 15 1HG LYS 15 9.759 -0.065 1.434 129 HD2 LYS 15 2HD LYS 15 10.552 1.864 -0.258 130 HD3 LYS 15 1HD LYS 15 9.620 2.859 0.861 131 HE2 LYS 15 2HE LYS 15 11.366 2.827 2.298 132 HE3 LYS 15 1HE LYS 15 11.203 1.066 2.437 133 HZ1 LYS 15 3HZ LYS 15 12.691 2.543 0.331 134 HZ2 LYS 15 1HZ LYS 15 12.447 0.866 0.323 135 HZ3 LYS 15 2HZ LYS 15 13.365 1.588 1.558 136 H SER 16 H SER 16 9.714 -2.047 0.605 137 HA SER 16 HA SER 16 11.947 -1.651 2.127 138 HB2 SER 16 2HB SER 16 10.372 -3.935 1.133 139 HB3 SER 16 1HB SER 16 11.973 -4.384 1.719 140 HG SER 16 HG SER 16 9.823 -3.138 3.066 141 H PHE 17 H PHE 17 12.059 -3.685 -0.801 142 HA PHE 17 HA PHE 17 15.004 -3.357 -0.871 143 HB2 PHE 17 2HB PHE 17 14.778 -5.242 -2.518 144 HB3 PHE 17 1HB PHE 17 14.142 -5.604 -0.927 145 HD1 PHE 17 1HD PHE 17 13.106 -4.435 -4.320 146 HD2 PHE 17 2HD PHE 17 11.972 -6.344 -0.656 147 HE1 PHE 17 1HE PHE 17 10.913 -5.010 -5.304 148 HE2 PHE 17 2HE PHE 17 9.774 -6.921 -1.634 149 HZ PHE 17 HZ PHE 17 9.255 -6.287 -3.982 150 HN1 NH2 18 1H PHE 17 12.111 -2.442 -2.725 151 HN2 NH2 18 2H PHE 17 12.951 -1.617 -3.950 Start of MODEL 11 1 H1 MET 1 1HT MET 1 -13.658 1.642 5.329 2 H2 MET 1 2HT MET 1 -12.182 1.339 4.556 3 H3 MET 1 3HT MET 1 -12.506 0.642 6.066 4 HA MET 1 HA MET 1 -13.961 -0.921 5.212 5 HB2 MET 1 2HB MET 1 -14.208 1.153 3.015 6 HB3 MET 1 1HB MET 1 -14.851 -0.477 2.815 7 HG2 MET 1 2HG MET 1 -15.660 0.547 5.389 8 HG3 MET 1 1HG MET 1 -16.089 1.711 4.135 9 HE1 MET 1 3HE MET 1 -17.674 -0.007 1.505 10 HE2 MET 1 1HE MET 1 -17.127 1.473 2.305 11 HE3 MET 1 2HE MET 1 -18.779 0.903 2.529 12 H ALA 2 H ALA 2 -13.166 -2.779 4.159 13 HA ALA 2 HA ALA 2 -10.436 -2.800 3.238 14 HB1 ALA 2 1HB ALA 2 -11.937 -4.663 4.248 15 HB2 ALA 2 2HB ALA 2 -10.823 -5.122 2.961 16 HB3 ALA 2 3HB ALA 2 -12.532 -4.880 2.603 17 H THR 3 H THR 3 -9.771 -1.998 1.289 18 HA THR 3 HA THR 3 -11.475 -2.496 -1.109 19 HB THR 3 HB THR 3 -10.116 0.161 -0.838 20 HG1 THR 3 1HG THR 3 -11.114 0.154 1.125 21 HG21 THR 3 3HG2 THR 3 -12.891 -0.512 -1.815 22 HG22 THR 3 1HG2 THR 3 -11.468 -0.717 -2.835 23 HG23 THR 3 2HG2 THR 3 -11.896 0.885 -2.231 24 H LEU 4 H LEU 4 -8.409 -0.680 -0.544 25 HA LEU 4 HA LEU 4 -7.033 -2.677 -2.301 26 HB2 LEU 4 2HB LEU 4 -7.770 0.040 -2.846 27 HB3 LEU 4 1HB LEU 4 -6.010 -0.060 -2.780 28 HG LEU 4 HG LEU 4 -7.817 -1.831 -4.459 29 HD11 LEU 4 1HD1 LEU 4 -7.251 0.720 -5.037 30 HD12 LEU 4 2HD1 LEU 4 -7.294 -0.522 -6.284 31 HD13 LEU 4 3HD1 LEU 4 -5.748 -0.008 -5.613 32 HD21 LEU 4 3HD2 LEU 4 -5.229 -2.097 -5.386 33 HD22 LEU 4 1HD2 LEU 4 -6.039 -3.242 -4.321 34 HD23 LEU 4 2HD2 LEU 4 -4.991 -1.995 -3.639 35 H GLU 5 H GLU 5 -6.931 -1.995 0.741 36 HA GLU 5 HA GLU 5 -4.399 -0.745 1.291 37 HB2 GLU 5 2HB GLU 5 -4.624 -1.939 3.473 38 HB3 GLU 5 1HB GLU 5 -6.112 -1.123 2.995 39 HG2 GLU 5 2HG GLU 5 -5.933 -3.875 1.982 40 HG3 GLU 5 1HG GLU 5 -5.909 -3.779 3.742 41 H LYS 6 H LYS 6 -5.197 -3.833 -0.037 42 HA LYS 6 HA LYS 6 -3.026 -5.462 0.752 43 HB2 LYS 6 2HB LYS 6 -4.903 -5.224 -1.562 44 HB3 LYS 6 1HB LYS 6 -3.514 -6.282 -1.757 45 HG2 LYS 6 2HG LYS 6 -5.073 -7.763 -0.848 46 HG3 LYS 6 1HG LYS 6 -4.250 -7.200 0.608 47 HD2 LYS 6 2HD LYS 6 -6.077 -6.070 1.358 48 HD3 LYS 6 1HD LYS 6 -6.511 -5.502 -0.251 49 HE2 LYS 6 2HE LYS 6 -8.267 -7.002 0.461 50 HE3 LYS 6 1HE LYS 6 -7.317 -7.883 -0.748 51 HZ1 LYS 6 3HZ LYS 6 -7.506 -8.307 2.119 52 HZ2 LYS 6 1HZ LYS 6 -5.938 -8.405 1.493 53 HZ3 LYS 6 2HZ LYS 6 -7.157 -9.417 0.884 54 H LEU 7 H LEU 7 -3.290 -3.362 -2.114 55 HA LEU 7 HA LEU 7 -0.678 -3.769 -3.124 56 HB2 LEU 7 2HB LEU 7 -1.193 -1.962 -4.501 57 HB3 LEU 7 1HB LEU 7 -2.803 -2.427 -3.963 58 HG LEU 7 HG LEU 7 -2.242 -0.707 -1.990 59 HD11 LEU 7 1HD1 LEU 7 0.067 -0.438 -3.391 60 HD12 LEU 7 2HD1 LEU 7 -0.635 0.875 -2.448 61 HD13 LEU 7 3HD1 LEU 7 -0.910 0.798 -4.186 62 HD21 LEU 7 3HD2 LEU 7 -2.963 1.052 -4.036 63 HD22 LEU 7 1HD2 LEU 7 -4.076 0.093 -3.057 64 HD23 LEU 7 2HD2 LEU 7 -3.522 -0.517 -4.617 65 H MET 8 H MET 8 -1.653 -2.181 -0.187 66 HA MET 8 HA MET 8 0.695 -0.433 -0.026 67 HB2 MET 8 2HB MET 8 -0.645 0.500 1.546 68 HB3 MET 8 1HB MET 8 -1.815 -0.782 1.265 69 HG2 MET 8 2HG MET 8 -0.379 -2.181 2.913 70 HG3 MET 8 1HG MET 8 0.344 -0.641 3.372 71 HE1 MET 8 3HE MET 8 -1.827 1.453 4.897 72 HE2 MET 8 1HE MET 8 -2.824 1.401 3.437 73 HE3 MET 8 2HE MET 8 -1.066 1.348 3.314 74 H LYS 9 H LYS 9 -0.286 -3.552 1.449 75 HA LYS 9 HA LYS 9 2.218 -3.963 2.821 76 HB2 LYS 9 2HB LYS 9 -0.188 -5.109 2.967 77 HB3 LYS 9 1HB LYS 9 0.506 -6.200 1.766 78 HG2 LYS 9 2HG LYS 9 1.462 -7.326 3.470 79 HG3 LYS 9 1HG LYS 9 2.502 -5.923 3.726 80 HD2 LYS 9 2HD LYS 9 1.228 -5.128 5.488 81 HD3 LYS 9 1HD LYS 9 -0.262 -5.850 4.876 82 HE2 LYS 9 2HE LYS 9 0.527 -7.046 6.909 83 HE3 LYS 9 1HE LYS 9 0.596 -8.109 5.490 84 HZ1 LYS 9 3HZ LYS 9 2.921 -6.411 6.156 85 HZ2 LYS 9 1HZ LYS 9 2.877 -7.873 5.299 86 HZ3 LYS 9 2HZ LYS 9 2.685 -7.871 6.983 87 H ALA 10 H ALA 10 0.884 -4.961 -0.273 88 HA ALA 10 HA ALA 10 2.935 -6.494 -1.442 89 HB1 ALA 10 1HB ALA 10 2.295 -4.945 -3.492 90 HB2 ALA 10 2HB ALA 10 1.116 -4.259 -2.373 91 HB3 ALA 10 3HB ALA 10 1.039 -5.972 -2.800 92 H PHE 11 H PHE 11 2.408 -3.081 -1.616 93 HA PHE 11 HA PHE 11 4.817 -2.355 -2.842 94 HB2 PHE 11 2HB PHE 11 2.698 -1.112 -2.784 95 HB3 PHE 11 1HB PHE 11 2.994 -0.771 -1.077 96 HD1 PHE 11 1HD PHE 11 4.669 -0.723 -4.357 97 HD2 PHE 11 2HD PHE 11 4.292 0.914 -0.432 98 HE1 PHE 11 1HE PHE 11 6.285 1.099 -4.982 99 HE2 PHE 11 2HE PHE 11 5.887 2.767 -1.025 100 HZ PHE 11 HZ PHE 11 6.887 2.839 -3.302 101 H GLU 12 H GLU 12 3.811 -1.740 0.515 102 HA GLU 12 HA GLU 12 6.253 -0.638 1.215 103 HB2 GLU 12 2HB GLU 12 4.023 -2.032 2.643 104 HB3 GLU 12 1HB GLU 12 5.506 -1.787 3.556 105 HG2 GLU 12 2HG GLU 12 4.329 0.487 1.984 106 HG3 GLU 12 1HG GLU 12 3.679 0.080 3.568 107 H SER 13 H SER 13 5.240 -4.007 0.937 108 HA SER 13 HA SER 13 7.505 -5.331 2.052 109 HB2 SER 13 2HB SER 13 5.565 -5.944 -0.194 110 HB3 SER 13 1HB SER 13 6.779 -7.108 0.323 111 HG SER 13 HG SER 13 4.567 -6.046 1.710 112 H LEU 14 H LEU 14 7.143 -3.428 -0.844 113 HA LEU 14 HA LEU 14 9.633 -4.356 -2.125 114 HB2 LEU 14 2HB LEU 14 7.685 -2.105 -2.701 115 HB3 LEU 14 1HB LEU 14 9.043 -2.516 -3.735 116 HG LEU 14 HG LEU 14 7.284 -4.797 -3.118 117 HD11 LEU 14 1HD1 LEU 14 5.996 -3.249 -5.149 118 HD12 LEU 14 2HD1 LEU 14 6.162 -2.250 -3.707 119 HD13 LEU 14 3HD1 LEU 14 5.332 -3.806 -3.616 120 HD21 LEU 14 3HD2 LEU 14 9.061 -3.835 -5.186 121 HD22 LEU 14 1HD2 LEU 14 7.483 -4.175 -5.893 122 HD23 LEU 14 2HD2 LEU 14 8.346 -5.437 -5.021 123 H LYS 15 H LYS 15 8.276 -1.583 -0.476 124 HA LYS 15 HA LYS 15 10.352 0.285 -0.468 125 HB2 LYS 15 2HB LYS 15 8.498 1.010 0.666 126 HB3 LYS 15 1HB LYS 15 7.990 -0.611 1.020 127 HG2 LYS 15 2HG LYS 15 8.415 -0.043 3.139 128 HG3 LYS 15 1HG LYS 15 10.083 -0.396 2.708 129 HD2 LYS 15 2HD LYS 15 9.912 2.179 1.859 130 HD3 LYS 15 1HD LYS 15 8.771 2.217 3.204 131 HE2 LYS 15 2HE LYS 15 10.787 2.705 4.305 132 HE3 LYS 15 1HE LYS 15 10.724 0.942 4.483 133 HZ1 LYS 15 3HZ LYS 15 12.022 0.719 2.448 134 HZ2 LYS 15 1HZ LYS 15 12.859 1.660 3.574 135 HZ3 LYS 15 2HZ LYS 15 12.072 2.404 2.268 136 H SER 16 H SER 16 9.721 -2.547 1.443 137 HA SER 16 HA SER 16 11.778 -2.725 3.305 138 HB2 SER 16 2HB SER 16 10.335 -4.647 1.508 139 HB3 SER 16 1HB SER 16 11.586 -5.263 2.574 140 HG SER 16 HG SER 16 9.243 -3.800 3.282 141 H PHE 17 H PHE 17 11.970 -4.148 0.039 142 HA PHE 17 HA PHE 17 14.924 -4.013 0.175 143 HB2 PHE 17 2HB PHE 17 14.689 -5.526 -1.830 144 HB3 PHE 17 1HB PHE 17 14.013 -6.167 -0.348 145 HD1 PHE 17 2HD PHE 17 12.978 -4.215 -3.406 146 HD2 PHE 17 1HD PHE 17 11.847 -7.050 -0.388 147 HE1 PHE 17 2HE PHE 17 10.798 -4.577 -4.551 148 HE2 PHE 17 1HE PHE 17 9.677 -7.417 -1.540 149 HZ PHE 17 HZ PHE 17 9.168 -6.201 -3.634 150 HN1 NH2 18 1H PHE 17 13.422 -1.522 -0.294 151 HN2 NH2 18 2H PHE 17 13.851 -0.995 -1.848 Start of MODEL 12 1 H1 MET 1 1HT MET 1 -12.001 2.295 4.813 2 H2 MET 1 2HT MET 1 -12.553 3.769 5.432 3 H3 MET 1 3HT MET 1 -10.898 3.384 5.497 4 HA MET 1 HA MET 1 -12.523 4.001 3.082 5 HB2 MET 1 2HB MET 1 -10.074 5.287 4.342 6 HB3 MET 1 1HB MET 1 -10.949 5.884 2.936 7 HG2 MET 1 2HG MET 1 -12.066 5.632 5.748 8 HG3 MET 1 1HG MET 1 -11.626 7.131 4.937 9 HE1 MET 1 3HE MET 1 -14.187 8.038 2.597 10 HE2 MET 1 1HE MET 1 -12.865 7.073 1.938 11 HE3 MET 1 2HE MET 1 -12.564 8.203 3.257 12 H ALA 2 H ALA 2 -10.034 1.962 4.272 13 HA ALA 2 HA ALA 2 -8.300 2.056 1.913 14 HB1 ALA 2 1HB ALA 2 -6.930 0.768 3.224 15 HB2 ALA 2 2HB ALA 2 -8.251 -0.250 3.788 16 HB3 ALA 2 3HB ALA 2 -7.995 1.335 4.511 17 H THR 3 H THR 3 -9.124 1.250 0.009 18 HA THR 3 HA THR 3 -10.923 -1.121 0.060 19 HB THR 3 HB THR 3 -10.085 0.387 -2.406 20 HG1 THR 3 1HG THR 3 -10.707 2.143 -1.403 21 HG21 THR 3 3HG2 THR 3 -11.797 -1.665 -2.025 22 HG22 THR 3 1HG2 THR 3 -12.034 -0.448 -3.284 23 HG23 THR 3 2HG2 THR 3 -12.896 -0.314 -1.750 24 H LEU 4 H LEU 4 -7.900 0.000 -1.493 25 HA LEU 4 HA LEU 4 -7.205 -2.860 -2.069 26 HB2 LEU 4 2HB LEU 4 -6.855 -0.237 -3.424 27 HB3 LEU 4 1HB LEU 4 -5.488 -1.345 -3.538 28 HG LEU 4 HG LEU 4 -7.161 -3.143 -4.259 29 HD11 LEU 4 1HD1 LEU 4 -9.139 -1.788 -3.411 30 HD12 LEU 4 2HD1 LEU 4 -9.313 -2.463 -5.027 31 HD13 LEU 4 3HD1 LEU 4 -8.923 -0.757 -4.823 32 HD21 LEU 4 3HD2 LEU 4 -6.432 -0.703 -5.852 33 HD22 LEU 4 1HD2 LEU 4 -7.491 -1.912 -6.575 34 HD23 LEU 4 2HD2 LEU 4 -5.874 -2.367 -6.036 35 H GLU 5 H GLU 5 -6.815 -1.886 0.551 36 HA GLU 5 HA GLU 5 -4.257 -0.731 1.086 37 HB2 GLU 5 2HB GLU 5 -4.649 -2.014 3.337 38 HB3 GLU 5 1HB GLU 5 -5.787 -0.752 2.875 39 HG2 GLU 5 2HG GLU 5 -7.453 -2.302 2.266 40 HG3 GLU 5 1HG GLU 5 -6.294 -3.617 2.076 41 H LYS 6 H LYS 6 -5.091 -3.962 0.057 42 HA LYS 6 HA LYS 6 -2.850 -5.363 1.158 43 HB2 LYS 6 2HB LYS 6 -5.024 -5.800 -0.707 44 HB3 LYS 6 1HB LYS 6 -3.536 -6.481 -1.354 45 HG2 LYS 6 2HG LYS 6 -3.451 -8.126 0.217 46 HG3 LYS 6 1HG LYS 6 -3.971 -7.047 1.511 47 HD2 LYS 6 2HD LYS 6 -5.908 -8.232 1.414 48 HD3 LYS 6 1HD LYS 6 -6.262 -7.209 0.022 49 HE2 LYS 6 2HE LYS 6 -4.748 -9.828 -0.256 50 HE3 LYS 6 1HE LYS 6 -6.517 -9.734 -0.363 51 HZ1 LYS 6 3HZ LYS 6 -6.326 -8.095 -2.099 52 HZ2 LYS 6 1HZ LYS 6 -5.433 -9.465 -2.542 53 HZ3 LYS 6 2HZ LYS 6 -4.637 -8.083 -1.968 54 H LEU 7 H LEU 7 -3.292 -3.759 -2.008 55 HA LEU 7 HA LEU 7 -0.698 -4.355 -3.021 56 HB2 LEU 7 2HB LEU 7 -1.409 -3.056 -4.773 57 HB3 LEU 7 1HB LEU 7 -2.958 -3.139 -3.948 58 HG LEU 7 HG LEU 7 -2.126 -1.005 -2.682 59 HD11 LEU 7 1HD1 LEU 7 0.113 -1.522 -4.315 60 HD12 LEU 7 2HD1 LEU 7 -0.174 -0.083 -3.337 61 HD13 LEU 7 3HD1 LEU 7 -0.675 -0.121 -5.028 62 HD21 LEU 7 3HD2 LEU 7 -2.674 0.302 -4.966 63 HD22 LEU 7 1HD2 LEU 7 -3.918 -0.543 -4.040 64 HD23 LEU 7 2HD2 LEU 7 -3.185 -1.314 -5.445 65 H MET 8 H MET 8 -1.673 -2.294 -0.418 66 HA MET 8 HA MET 8 0.599 -0.444 -0.595 67 HB2 MET 8 2HB MET 8 -1.768 -0.922 1.123 68 HB3 MET 8 1HB MET 8 -0.358 -0.331 1.998 69 HG2 MET 8 2HG MET 8 -0.956 1.039 -0.567 70 HG3 MET 8 1HG MET 8 -2.107 1.307 0.744 71 HE1 MET 8 3HE MET 8 2.343 2.390 0.591 72 HE2 MET 8 1HE MET 8 1.274 2.052 -0.778 73 HE3 MET 8 2HE MET 8 1.743 0.756 0.319 74 H LYS 9 H LYS 9 -0.272 -3.125 1.672 75 HA LYS 9 HA LYS 9 2.295 -3.227 2.938 76 HB2 LYS 9 2HB LYS 9 0.001 -4.410 3.487 77 HB3 LYS 9 1HB LYS 9 0.615 -5.681 2.426 78 HG2 LYS 9 2HG LYS 9 2.641 -5.887 3.803 79 HG3 LYS 9 1HG LYS 9 2.087 -4.567 4.834 80 HD2 LYS 9 2HD LYS 9 -0.080 -6.285 4.848 81 HD3 LYS 9 1HD LYS 9 1.291 -7.397 4.846 82 HE2 LYS 9 2HE LYS 9 1.024 -5.053 6.769 83 HE3 LYS 9 1HE LYS 9 0.573 -6.721 7.167 84 HZ1 LYS 9 3HZ LYS 9 2.795 -7.444 6.656 85 HZ2 LYS 9 1HZ LYS 9 2.877 -6.196 7.797 86 HZ3 LYS 9 2HZ LYS 9 3.244 -5.877 6.179 87 H ALA 10 H ALA 10 0.953 -4.752 0.083 88 HA ALA 10 HA ALA 10 2.992 -6.484 -0.823 89 HB1 ALA 10 1HB ALA 10 0.840 -4.814 -1.887 90 HB2 ALA 10 2HB ALA 10 1.438 -6.352 -2.511 91 HB3 ALA 10 3HB ALA 10 2.213 -4.842 -2.987 92 H PHE 11 H PHE 11 2.432 -3.181 -1.736 93 HA PHE 11 HA PHE 11 4.832 -2.659 -3.062 94 HB2 PHE 11 2HB PHE 11 2.772 -1.350 -3.195 95 HB3 PHE 11 1HB PHE 11 2.977 -0.870 -1.511 96 HD1 PHE 11 2HD PHE 11 4.524 -0.824 -4.820 97 HD2 PHE 11 1HD PHE 11 4.541 0.696 -0.822 98 HE1 PHE 11 2HE PHE 11 6.118 0.982 -5.535 99 HE2 PHE 11 1HE PHE 11 6.145 2.507 -1.499 100 HZ PHE 11 HZ PHE 11 6.926 2.637 -3.857 101 H GLU 12 H GLU 12 3.865 -1.492 0.149 102 HA GLU 12 HA GLU 12 6.278 -0.301 0.765 103 HB2 GLU 12 2HB GLU 12 4.271 -1.807 2.487 104 HB3 GLU 12 1HB GLU 12 5.567 -0.848 3.179 105 HG2 GLU 12 2HG GLU 12 3.598 0.278 1.183 106 HG3 GLU 12 1HG GLU 12 3.340 0.365 2.924 107 H SER 13 H SER 13 5.284 -3.694 1.204 108 HA SER 13 HA SER 13 7.653 -4.783 2.391 109 HB2 SER 13 2HB SER 13 5.494 -5.849 0.543 110 HB3 SER 13 1HB SER 13 6.732 -6.895 1.228 111 HG SER 13 HG SER 13 4.850 -5.277 2.622 112 H LEU 14 H LEU 14 6.937 -3.659 -0.804 113 HA LEU 14 HA LEU 14 9.322 -4.913 -2.006 114 HB2 LEU 14 2HB LEU 14 7.623 -5.110 -3.554 115 HB3 LEU 14 1HB LEU 14 6.717 -3.786 -2.848 116 HG LEU 14 HG LEU 14 7.534 -3.467 -5.238 117 HD11 LEU 14 1HD1 LEU 14 7.282 -1.293 -4.811 118 HD12 LEU 14 2HD1 LEU 14 8.736 -1.242 -3.815 119 HD13 LEU 14 3HD1 LEU 14 7.201 -1.739 -3.112 120 HD21 LEU 14 3HD2 LEU 14 10.008 -2.364 -4.914 121 HD22 LEU 14 1HD2 LEU 14 9.728 -3.986 -5.534 122 HD23 LEU 14 2HD2 LEU 14 10.113 -3.743 -3.837 123 H LYS 15 H LYS 15 7.932 -1.781 -1.196 124 HA LYS 15 HA LYS 15 9.874 0.042 -2.075 125 HB2 LYS 15 2HB LYS 15 8.237 1.148 -0.912 126 HB3 LYS 15 1HB LYS 15 7.719 -0.332 -0.160 127 HG2 LYS 15 2HG LYS 15 8.928 0.017 1.727 128 HG3 LYS 15 1HG LYS 15 10.208 0.890 0.888 129 HD2 LYS 15 2HD LYS 15 8.857 2.879 0.729 130 HD3 LYS 15 1HD LYS 15 7.439 2.027 1.329 131 HE2 LYS 15 2HE LYS 15 9.977 2.314 2.982 132 HE3 LYS 15 1HE LYS 15 8.635 3.475 3.072 133 HZ1 LYS 15 3HZ LYS 15 8.439 0.535 3.513 134 HZ2 LYS 15 1HZ LYS 15 7.108 1.596 3.485 135 HZ3 LYS 15 2HZ LYS 15 8.295 1.735 4.693 136 H SER 16 H SER 16 9.586 -1.966 0.720 137 HA SER 16 HA SER 16 11.692 -1.658 2.403 138 HB2 SER 16 2HB SER 16 10.351 -4.012 1.122 139 HB3 SER 16 1HB SER 16 11.656 -4.309 2.267 140 HG SER 16 HG SER 16 9.193 -2.935 2.659 141 H PHE 17 H PHE 17 12.022 -3.867 -0.375 142 HA PHE 17 HA PHE 17 14.957 -3.608 -0.221 143 HB2 PHE 17 2HB PHE 17 14.812 -5.526 -1.837 144 HB3 PHE 17 1HB PHE 17 14.026 -5.834 -0.300 145 HD1 PHE 17 1HD PHE 17 13.326 -4.627 -3.774 146 HD2 PHE 17 2HD PHE 17 11.824 -6.579 -0.262 147 HE1 PHE 17 1HE PHE 17 11.215 -5.136 -4.957 148 HE2 PHE 17 2HE PHE 17 9.710 -7.089 -1.442 149 HZ PHE 17 HZ PHE 17 9.413 -6.400 -3.808 150 HN1 NH2 18 1H PHE 17 12.299 -2.530 -2.307 151 HN2 NH2 18 2H PHE 17 13.285 -1.833 -3.500 Start of MODEL 13 1 H1 MET 1 1HT MET 1 -3.436 7.243 1.384 2 H2 MET 1 2HT MET 1 -3.807 8.722 0.644 3 H3 MET 1 3HT MET 1 -2.997 7.507 -0.228 4 HA MET 1 HA MET 1 -5.804 7.439 0.750 5 HB2 MET 1 2HB MET 1 -4.544 8.503 -1.541 6 HB3 MET 1 1HB MET 1 -5.270 6.987 -2.076 7 HG2 MET 1 2HG MET 1 -7.408 7.775 -0.867 8 HG3 MET 1 1HG MET 1 -6.640 9.362 -0.795 9 HE1 MET 1 3HE MET 1 -5.843 10.704 -2.677 10 HE2 MET 1 1HE MET 1 -7.567 11.041 -2.446 11 HE3 MET 1 2HE MET 1 -6.901 10.905 -4.069 12 H ALA 2 H ALA 2 -6.529 5.373 1.137 13 HA ALA 2 HA ALA 2 -4.837 3.100 0.186 14 HB1 ALA 2 1HB ALA 2 -5.057 2.801 2.459 15 HB2 ALA 2 2HB ALA 2 -6.575 2.034 1.989 16 HB3 ALA 2 3HB ALA 2 -6.570 3.712 2.536 17 H THR 3 H THR 3 -5.844 3.267 -2.015 18 HA THR 3 HA THR 3 -8.710 2.787 -2.333 19 HB THR 3 HB THR 3 -7.794 2.426 -4.753 20 HG1 THR 3 1HG THR 3 -5.719 2.425 -4.940 21 HG21 THR 3 3HG2 THR 3 -7.336 5.019 -3.245 22 HG22 THR 3 1HG2 THR 3 -8.828 4.528 -4.049 23 HG23 THR 3 2HG2 THR 3 -7.387 4.883 -5.003 24 H LEU 4 H LEU 4 -5.696 0.935 -2.609 25 HA LEU 4 HA LEU 4 -7.281 -1.596 -2.445 26 HB2 LEU 4 2HB LEU 4 -5.867 -0.717 -4.623 27 HB3 LEU 4 1HB LEU 4 -4.608 -1.593 -3.757 28 HG LEU 4 HG LEU 4 -7.296 -2.708 -4.619 29 HD11 LEU 4 1HD1 LEU 4 -4.470 -2.931 -5.621 30 HD12 LEU 4 2HD1 LEU 4 -5.956 -2.713 -6.540 31 HD13 LEU 4 3HD1 LEU 4 -5.578 -4.284 -5.840 32 HD21 LEU 4 3HD2 LEU 4 -5.036 -3.831 -2.953 33 HD22 LEU 4 1HD2 LEU 4 -6.147 -4.883 -3.829 34 HD23 LEU 4 2HD2 LEU 4 -6.759 -3.804 -2.575 35 H GLU 5 H GLU 5 -6.852 -1.114 -0.077 36 HA GLU 5 HA GLU 5 -4.586 -0.756 1.362 37 HB2 GLU 5 2HB GLU 5 -5.564 -2.628 2.906 38 HB3 GLU 5 1HB GLU 5 -6.541 -1.204 2.570 39 HG2 GLU 5 2HG GLU 5 -8.155 -2.496 1.674 40 HG3 GLU 5 1HG GLU 5 -7.013 -3.145 0.499 41 H LYS 6 H LYS 6 -5.347 -3.951 -0.092 42 HA LYS 6 HA LYS 6 -3.127 -5.387 0.890 43 HB2 LYS 6 2HB LYS 6 -5.254 -5.781 -0.846 44 HB3 LYS 6 1HB LYS 6 -3.857 -5.959 -1.902 45 HG2 LYS 6 2HG LYS 6 -4.295 -8.147 -1.040 46 HG3 LYS 6 1HG LYS 6 -2.897 -7.550 -0.148 47 HD2 LYS 6 2HD LYS 6 -4.118 -8.221 1.660 48 HD3 LYS 6 1HD LYS 6 -4.878 -6.645 1.462 49 HE2 LYS 6 2HE LYS 6 -5.928 -9.137 0.081 50 HE3 LYS 6 1HE LYS 6 -6.498 -8.604 1.674 51 HZ1 LYS 6 3HZ LYS 6 -6.611 -7.104 -0.881 52 HZ2 LYS 6 1HZ LYS 6 -6.840 -6.353 0.632 53 HZ3 LYS 6 2HZ LYS 6 -7.902 -7.572 0.101 54 H LEU 7 H LEU 7 -3.296 -3.208 -1.913 55 HA LEU 7 HA LEU 7 -0.709 -3.825 -2.952 56 HB2 LEU 7 2HB LEU 7 -1.155 -2.079 -4.411 57 HB3 LEU 7 1HB LEU 7 -2.786 -2.417 -3.843 58 HG LEU 7 HG LEU 7 -2.170 -0.648 -1.968 59 HD11 LEU 7 1HD1 LEU 7 -0.741 1.032 -3.720 60 HD12 LEU 7 2HD1 LEU 7 0.085 -0.525 -3.791 61 HD13 LEU 7 3HD1 LEU 7 -0.135 0.285 -2.241 62 HD21 LEU 7 3HD2 LEU 7 -2.663 1.123 -4.021 63 HD22 LEU 7 1HD2 LEU 7 -3.900 0.169 -3.199 64 HD23 LEU 7 2HD2 LEU 7 -3.212 -0.403 -4.719 65 H MET 8 H MET 8 -1.623 -2.240 -0.021 66 HA MET 8 HA MET 8 0.737 -0.501 0.124 67 HB2 MET 8 2HB MET 8 -0.312 0.302 2.015 68 HB3 MET 8 1HB MET 8 -1.702 -0.529 1.330 69 HG2 MET 8 2HG MET 8 -1.137 -2.531 2.704 70 HG3 MET 8 1HG MET 8 0.191 -1.631 3.432 71 HE1 MET 8 3HE MET 8 -0.158 0.775 4.128 72 HE2 MET 8 1HE MET 8 -1.478 1.301 5.183 73 HE3 MET 8 2HE MET 8 -1.641 1.428 3.435 74 H LYS 9 H LYS 9 -0.236 -3.645 1.594 75 HA LYS 9 HA LYS 9 2.295 -4.100 2.896 76 HB2 LYS 9 2HB LYS 9 -0.124 -5.281 2.991 77 HB3 LYS 9 1HB LYS 9 0.631 -6.347 1.808 78 HG2 LYS 9 2HG LYS 9 1.096 -7.357 3.912 79 HG3 LYS 9 1HG LYS 9 2.590 -6.521 3.478 80 HD2 LYS 9 2HD LYS 9 2.434 -5.128 5.256 81 HD3 LYS 9 1HD LYS 9 0.747 -4.761 4.895 82 HE2 LYS 9 2HE LYS 9 0.958 -5.861 7.113 83 HE3 LYS 9 1HE LYS 9 0.051 -6.886 5.986 84 HZ1 LYS 9 3HZ LYS 9 2.017 -7.911 7.288 85 HZ2 LYS 9 1HZ LYS 9 2.988 -7.111 6.156 86 HZ3 LYS 9 2HZ LYS 9 1.856 -8.262 5.637 87 H ALA 10 H ALA 10 0.956 -4.804 -0.269 88 HA ALA 10 HA ALA 10 2.987 -6.355 -1.508 89 HB1 ALA 10 1HB ALA 10 1.190 -4.061 -2.349 90 HB2 ALA 10 2HB ALA 10 1.065 -5.752 -2.826 91 HB3 ALA 10 3HB ALA 10 2.345 -4.740 -3.494 92 H PHE 11 H PHE 11 2.468 -2.930 -1.627 93 HA PHE 11 HA PHE 11 4.895 -2.203 -2.786 94 HB2 PHE 11 2HB PHE 11 2.786 -0.924 -2.684 95 HB3 PHE 11 1HB PHE 11 3.123 -0.621 -0.969 96 HD1 PHE 11 1HD PHE 11 4.603 -0.447 -4.323 97 HD2 PHE 11 2HD PHE 11 4.637 0.907 -0.269 98 HE1 PHE 11 1HE PHE 11 6.269 1.337 -4.953 99 HE2 PHE 11 2HE PHE 11 6.285 2.712 -0.856 100 HZ PHE 11 HZ PHE 11 7.103 2.911 -3.202 101 H GLU 12 H GLU 12 3.871 -1.677 0.564 102 HA GLU 12 HA GLU 12 6.305 -0.628 1.350 103 HB2 GLU 12 2HB GLU 12 4.005 -1.993 2.667 104 HB3 GLU 12 1HB GLU 12 5.488 -1.968 3.616 105 HG2 GLU 12 2HG GLU 12 4.861 0.120 4.245 106 HG3 GLU 12 1HG GLU 12 5.370 0.610 2.628 107 H SER 13 H SER 13 5.290 -3.981 0.890 108 HA SER 13 HA SER 13 7.653 -5.287 1.921 109 HB2 SER 13 2HB SER 13 5.450 -5.996 -0.030 110 HB3 SER 13 1HB SER 13 6.731 -7.138 0.383 111 HG SER 13 HG SER 13 4.562 -6.296 1.830 112 H LEU 14 H LEU 14 7.384 -3.160 -0.699 113 HA LEU 14 HA LEU 14 9.401 -4.530 -2.420 114 HB2 LEU 14 2HB LEU 14 7.685 -2.042 -2.587 115 HB3 LEU 14 1HB LEU 14 9.056 -2.243 -3.665 116 HG LEU 14 HG LEU 14 7.290 -4.593 -3.521 117 HD11 LEU 14 1HD1 LEU 14 5.986 -2.815 -5.286 118 HD12 LEU 14 2HD1 LEU 14 6.206 -1.937 -3.773 119 HD13 LEU 14 3HD1 LEU 14 5.353 -3.483 -3.776 120 HD21 LEU 14 3HD2 LEU 14 7.818 -3.099 -6.040 121 HD22 LEU 14 1HD2 LEU 14 7.972 -4.825 -5.710 122 HD23 LEU 14 2HD2 LEU 14 9.240 -3.712 -5.205 123 H LYS 15 H LYS 15 8.820 -1.555 -0.662 124 HA LYS 15 HA LYS 15 11.197 -0.218 -0.582 125 HB2 LYS 15 2HB LYS 15 8.874 0.070 0.429 126 HB3 LYS 15 1HB LYS 15 9.368 -1.052 1.687 127 HG2 LYS 15 2HG LYS 15 11.183 0.413 2.313 128 HG3 LYS 15 1HG LYS 15 10.797 1.493 0.973 129 HD2 LYS 15 2HD LYS 15 9.383 2.610 2.324 130 HD3 LYS 15 1HD LYS 15 8.393 1.157 2.439 131 HE2 LYS 15 2HE LYS 15 8.960 1.752 4.704 132 HE3 LYS 15 1HE LYS 15 10.009 0.385 4.283 133 HZ1 LYS 15 3HZ LYS 15 10.743 3.258 4.046 134 HZ2 LYS 15 1HZ LYS 15 11.736 1.952 3.623 135 HZ3 LYS 15 2HZ LYS 15 11.303 2.193 5.244 136 H SER 16 H SER 16 10.181 -3.178 0.999 137 HA SER 16 HA SER 16 12.229 -3.796 2.813 138 HB2 SER 16 2HB SER 16 10.492 -5.386 0.922 139 HB3 SER 16 1HB SER 16 11.512 -6.172 2.119 140 HG SER 16 HG SER 16 9.367 -4.340 2.537 141 H PHE 17 H PHE 17 12.025 -4.932 -0.569 142 HA PHE 17 HA PHE 17 14.930 -5.525 -0.532 143 HB2 PHE 17 2HB PHE 17 14.276 -6.829 -2.592 144 HB3 PHE 17 1HB PHE 17 13.510 -7.354 -1.109 145 HD1 PHE 17 2HD PHE 17 12.886 -4.988 -3.964 146 HD2 PHE 17 1HD PHE 17 11.224 -7.745 -1.132 147 HE1 PHE 17 2HE PHE 17 10.663 -4.743 -5.030 148 HE2 PHE 17 1HE PHE 17 8.992 -7.499 -2.193 149 HZ PHE 17 HZ PHE 17 8.721 -6.016 -4.161 150 HN1 NH2 18 1H PHE 17 12.646 -3.308 -2.040 151 HN2 NH2 18 2H PHE 17 13.767 -2.588 -3.093 Start of MODEL 14 1 H1 MET 1 1HT MET 1 -14.785 0.102 1.675 2 H2 MET 1 2HT MET 1 -14.857 -0.648 0.153 3 H3 MET 1 3HT MET 1 -16.111 0.378 0.648 4 HA MET 1 HA MET 1 -14.431 1.320 -1.002 5 HB2 MET 1 2HB MET 1 -15.589 2.399 1.521 6 HB3 MET 1 1HB MET 1 -14.405 3.426 0.712 7 HG2 MET 1 2HG MET 1 -15.690 3.476 -1.306 8 HG3 MET 1 1HG MET 1 -16.735 2.164 -0.756 9 HE1 MET 1 3HE MET 1 -16.292 6.416 0.240 10 HE2 MET 1 1HE MET 1 -17.399 6.169 -1.115 11 HE3 MET 1 2HE MET 1 -15.800 5.437 -1.142 12 H ALA 2 H ALA 2 -12.267 0.993 -1.314 13 HA ALA 2 HA ALA 2 -10.358 1.821 0.797 14 HB1 ALA 2 1HB ALA 2 -10.027 -0.334 1.429 15 HB2 ALA 2 2HB ALA 2 -9.372 -0.638 -0.181 16 HB3 ALA 2 3HB ALA 2 -11.082 -0.920 0.144 17 H THR 3 H THR 3 -8.132 1.948 -0.138 18 HA THR 3 HA THR 3 -8.252 2.488 -3.071 19 HB THR 3 HB THR 3 -6.109 3.818 -2.313 20 HG1 THR 3 1HG THR 3 -6.002 4.229 -0.177 21 HG21 THR 3 3HG2 THR 3 -8.847 4.670 -1.348 22 HG22 THR 3 1HG2 THR 3 -8.291 4.802 -3.017 23 HG23 THR 3 2HG2 THR 3 -7.498 5.733 -1.747 24 H LEU 4 H LEU 4 -5.517 1.834 -0.879 25 HA LEU 4 HA LEU 4 -4.674 -0.428 -2.663 26 HB2 LEU 4 2HB LEU 4 -3.130 1.645 -1.060 27 HB3 LEU 4 1HB LEU 4 -2.384 0.331 -1.970 28 HG LEU 4 HG LEU 4 -4.132 1.500 -3.806 29 HD11 LEU 4 1HD1 LEU 4 -4.137 3.385 -1.967 30 HD12 LEU 4 2HD1 LEU 4 -3.958 3.819 -3.668 31 HD13 LEU 4 3HD1 LEU 4 -2.541 3.754 -2.621 32 HD21 LEU 4 3HD2 LEU 4 -2.221 1.686 -5.042 33 HD22 LEU 4 1HD2 LEU 4 -1.524 0.760 -3.711 34 HD23 LEU 4 2HD2 LEU 4 -1.352 2.513 -3.752 35 H GLU 5 H GLU 5 -6.447 -0.765 -0.441 36 HA GLU 5 HA GLU 5 -5.636 -1.258 2.111 37 HB2 GLU 5 2HB GLU 5 -7.217 -3.236 2.011 38 HB3 GLU 5 1HB GLU 5 -7.861 -1.742 1.336 39 HG2 GLU 5 2HG GLU 5 -7.263 -2.502 -0.931 40 HG3 GLU 5 1HG GLU 5 -6.605 -3.992 -0.262 41 H LYS 6 H LYS 6 -4.738 -3.418 -0.622 42 HA LYS 6 HA LYS 6 -3.009 -4.911 1.313 43 HB2 LYS 6 2HB LYS 6 -4.816 -5.638 -0.931 44 HB3 LYS 6 1HB LYS 6 -3.343 -6.588 -0.788 45 HG2 LYS 6 2HG LYS 6 -4.454 -7.813 0.755 46 HG3 LYS 6 1HG LYS 6 -4.253 -6.431 1.830 47 HD2 LYS 6 2HD LYS 6 -6.434 -5.702 0.267 48 HD3 LYS 6 1HD LYS 6 -6.681 -7.429 0.522 49 HE2 LYS 6 2HE LYS 6 -6.115 -5.434 2.749 50 HE3 LYS 6 1HE LYS 6 -7.725 -6.052 2.335 51 HZ1 LYS 6 3HZ LYS 6 -6.982 -7.536 3.938 52 HZ2 LYS 6 1HZ LYS 6 -5.386 -7.547 3.357 53 HZ3 LYS 6 2HZ LYS 6 -6.612 -8.342 2.493 54 H LEU 7 H LEU 7 -3.158 -4.096 -2.173 55 HA LEU 7 HA LEU 7 -0.515 -4.751 -2.822 56 HB2 LEU 7 2HB LEU 7 -0.978 -3.652 -4.800 57 HB3 LEU 7 1HB LEU 7 -2.612 -3.779 -4.160 58 HG LEU 7 HG LEU 7 -1.953 -1.451 -3.015 59 HD11 LEU 7 1HD1 LEU 7 0.050 -0.686 -3.725 60 HD12 LEU 7 2HD1 LEU 7 -0.680 -0.476 -5.316 61 HD13 LEU 7 3HD1 LEU 7 0.181 -1.966 -4.930 62 HD21 LEU 7 3HD2 LEU 7 -3.848 -1.710 -4.488 63 HD22 LEU 7 1HD2 LEU 7 -2.800 -1.907 -5.892 64 HD23 LEU 7 2HD2 LEU 7 -2.909 -0.342 -5.085 65 H MET 8 H MET 8 -1.549 -2.203 -0.682 66 HA MET 8 HA MET 8 0.801 -0.514 -1.114 67 HB2 MET 8 2HB MET 8 -0.178 0.851 0.542 68 HB3 MET 8 1HB MET 8 -1.567 0.073 -0.197 69 HG2 MET 8 2HG MET 8 -1.707 -1.537 1.622 70 HG3 MET 8 1HG MET 8 -0.214 -0.920 2.334 71 HE1 MET 8 3HE MET 8 -2.477 -0.664 4.676 72 HE2 MET 8 1HE MET 8 -3.025 -1.531 3.234 73 HE3 MET 8 2HE MET 8 -3.970 -0.188 3.878 74 H LYS 9 H LYS 9 -0.166 -2.923 1.407 75 HA LYS 9 HA LYS 9 2.341 -2.692 2.830 76 HB2 LYS 9 2HB LYS 9 -0.101 -3.807 3.306 77 HB3 LYS 9 1HB LYS 9 0.814 -5.243 2.849 78 HG2 LYS 9 2HG LYS 9 1.119 -5.060 5.202 79 HG3 LYS 9 1HG LYS 9 2.607 -4.405 4.518 80 HD2 LYS 9 2HD LYS 9 0.863 -2.208 4.614 81 HD3 LYS 9 1HD LYS 9 0.574 -3.060 6.129 82 HE2 LYS 9 2HE LYS 9 3.370 -2.380 5.140 83 HE3 LYS 9 1HE LYS 9 2.440 -1.329 6.225 84 HZ1 LYS 9 3HZ LYS 9 2.121 -3.282 7.686 85 HZ2 LYS 9 1HZ LYS 9 3.736 -2.807 7.551 86 HZ3 LYS 9 2HZ LYS 9 3.185 -4.161 6.695 87 H ALA 10 H ALA 10 1.093 -4.640 0.198 88 HA ALA 10 HA ALA 10 3.177 -6.538 -0.238 89 HB1 ALA 10 1HB ALA 10 1.472 -6.725 -1.833 90 HB2 ALA 10 2HB ALA 10 2.497 -5.612 -2.744 91 HB3 ALA 10 3HB ALA 10 1.145 -4.995 -1.797 92 H PHE 11 H PHE 11 2.579 -3.537 -1.839 93 HA PHE 11 HA PHE 11 4.999 -3.184 -3.134 94 HB2 PHE 11 2HB PHE 11 2.931 -1.959 -3.540 95 HB3 PHE 11 1HB PHE 11 3.083 -1.189 -1.957 96 HD1 PHE 11 2HD PHE 11 4.714 -1.668 -5.195 97 HD2 PHE 11 1HD PHE 11 4.621 0.504 -1.515 98 HE1 PHE 11 2HE PHE 11 6.311 0.012 -6.164 99 HE2 PHE 11 1HE PHE 11 6.227 2.189 -2.454 100 HZ PHE 11 HZ PHE 11 7.070 1.931 -4.780 101 H GLU 12 H GLU 12 3.939 -1.509 -0.182 102 HA GLU 12 HA GLU 12 6.320 -0.183 0.266 103 HB2 GLU 12 2HB GLU 12 4.129 -1.285 2.011 104 HB3 GLU 12 1HB GLU 12 5.536 -0.577 2.794 105 HG2 GLU 12 2HG GLU 12 4.267 0.947 0.556 106 HG3 GLU 12 1HG GLU 12 3.453 0.931 2.120 107 H SER 13 H SER 13 5.393 -3.484 1.291 108 HA SER 13 HA SER 13 7.807 -4.268 2.625 109 HB2 SER 13 2HB SER 13 5.714 -5.748 0.985 110 HB3 SER 13 1HB SER 13 6.952 -6.576 1.927 111 HG SER 13 HG SER 13 4.700 -5.164 2.724 112 H LEU 14 H LEU 14 7.039 -3.787 -0.713 113 HA LEU 14 HA LEU 14 9.447 -5.152 -1.725 114 HB2 LEU 14 2HB LEU 14 7.694 -5.638 -3.164 115 HB3 LEU 14 1HB LEU 14 6.800 -4.215 -2.668 116 HG LEU 14 HG LEU 14 7.446 -4.214 -5.074 117 HD11 LEU 14 1HD1 LEU 14 7.513 -1.968 -5.007 118 HD12 LEU 14 2HD1 LEU 14 8.964 -1.940 -4.005 119 HD13 LEU 14 3HD1 LEU 14 7.384 -2.185 -3.268 120 HD21 LEU 14 3HD2 LEU 14 9.821 -3.628 -5.621 121 HD22 LEU 14 1HD2 LEU 14 9.641 -5.263 -4.987 122 HD23 LEU 14 2HD2 LEU 14 10.256 -3.975 -3.953 123 H LYS 15 H LYS 15 8.031 -1.978 -1.310 124 HA LYS 15 HA LYS 15 9.885 -0.284 -2.587 125 HB2 LYS 15 2HB LYS 15 8.209 0.932 -1.624 126 HB3 LYS 15 1HB LYS 15 7.798 -0.374 -0.554 127 HG2 LYS 15 2HG LYS 15 8.375 1.279 0.929 128 HG3 LYS 15 1HG LYS 15 9.889 0.403 0.772 129 HD2 LYS 15 2HD LYS 15 10.661 2.582 0.449 130 HD3 LYS 15 1HD LYS 15 10.279 2.144 -1.216 131 HE2 LYS 15 2HE LYS 15 9.287 4.351 -0.698 132 HE3 LYS 15 1HE LYS 15 7.997 3.159 -0.933 133 HZ1 LYS 15 3HZ LYS 15 7.443 3.175 1.235 134 HZ2 LYS 15 1HZ LYS 15 8.214 4.693 1.253 135 HZ3 LYS 15 2HZ LYS 15 9.054 3.314 1.769 136 H SER 16 H SER 16 9.753 -1.791 0.537 137 HA SER 16 HA SER 16 11.917 -1.059 2.023 138 HB2 SER 16 2HB SER 16 10.366 -3.481 1.464 139 HB3 SER 16 1HB SER 16 11.969 -3.853 2.086 140 HG SER 16 HG SER 16 9.804 -2.640 3.298 141 H PHE 17 H PHE 17 12.165 -3.631 -0.414 142 HA PHE 17 HA PHE 17 15.103 -3.250 -0.488 143 HB2 PHE 17 2HB PHE 17 14.982 -5.492 -1.598 144 HB3 PHE 17 1HB PHE 17 14.253 -5.477 -0.005 145 HD1 PHE 17 1HD PHE 17 13.390 -5.047 -3.612 146 HD2 PHE 17 2HD PHE 17 12.112 -6.318 0.275 147 HE1 PHE 17 1HE PHE 17 11.283 -5.879 -4.588 148 HE2 PHE 17 2HE PHE 17 9.992 -7.146 -0.691 149 HZ PHE 17 HZ PHE 17 9.586 -6.963 -3.138 150 HN1 NH2 18 1H PHE 17 12.969 -1.507 -2.010 151 HN2 NH2 18 2H PHE 17 13.455 -1.602 -3.632 Start of MODEL 15 1 H1 MET 1 1HT MET 1 -13.651 -4.895 3.020 2 H2 MET 1 2HT MET 1 -13.826 -6.573 3.181 3 H3 MET 1 3HT MET 1 -14.975 -5.683 2.316 4 HA MET 1 HA MET 1 -13.277 -6.996 0.969 5 HB2 MET 1 2HB MET 1 -14.707 -4.618 0.609 6 HB3 MET 1 1HB MET 1 -13.080 -4.201 0.082 7 HG2 MET 1 2HG MET 1 -13.166 -6.427 -1.251 8 HG3 MET 1 1HG MET 1 -14.909 -6.342 -0.997 9 HE1 MET 1 3HE MET 1 -11.951 -5.263 -3.108 10 HE2 MET 1 1HE MET 1 -12.964 -4.815 -4.489 11 HE3 MET 1 2HE MET 1 -13.198 -6.366 -3.689 12 H ALA 2 H ALA 2 -11.123 -6.554 -0.101 13 HA ALA 2 HA ALA 2 -9.246 -4.734 1.199 14 HB1 ALA 2 1HB ALA 2 -9.152 -7.719 1.711 15 HB2 ALA 2 2HB ALA 2 -9.425 -6.457 2.913 16 HB3 ALA 2 3HB ALA 2 -7.854 -6.604 2.125 17 H THR 3 H THR 3 -8.941 -4.197 -1.104 18 HA THR 3 HA THR 3 -7.355 -6.253 -2.596 19 HB THR 3 HB THR 3 -8.301 -4.665 -4.538 20 HG1 THR 3 1HG THR 3 -9.967 -3.531 -3.967 21 HG21 THR 3 3HG2 THR 3 -8.784 -6.967 -4.626 22 HG22 THR 3 1HG2 THR 3 -10.373 -6.212 -4.521 23 HG23 THR 3 2HG2 THR 3 -9.647 -6.935 -3.089 24 H LEU 4 H LEU 4 -7.907 -2.709 -2.907 25 HA LEU 4 HA LEU 4 -5.185 -2.176 -3.670 26 HB2 LEU 4 2HB LEU 4 -5.915 0.167 -3.412 27 HB3 LEU 4 1HB LEU 4 -7.119 -0.788 -4.264 28 HG LEU 4 HG LEU 4 -7.987 -1.105 -1.709 29 HD11 LEU 4 1HD1 LEU 4 -6.971 1.739 -1.856 30 HD12 LEU 4 2HD1 LEU 4 -6.157 0.469 -0.944 31 HD13 LEU 4 3HD1 LEU 4 -7.789 0.970 -0.495 32 HD21 LEU 4 3HD2 LEU 4 -8.852 0.157 -4.036 33 HD22 LEU 4 1HD2 LEU 4 -8.941 1.417 -2.808 34 HD23 LEU 4 2HD2 LEU 4 -9.810 -0.097 -2.575 35 H GLU 5 H GLU 5 -6.903 -1.996 -0.554 36 HA GLU 5 HA GLU 5 -4.840 -0.726 0.954 37 HB2 GLU 5 2HB GLU 5 -5.973 -2.021 2.875 38 HB3 GLU 5 1HB GLU 5 -7.020 -0.970 1.923 39 HG2 GLU 5 2HG GLU 5 -6.802 -3.677 0.811 40 HG3 GLU 5 1HG GLU 5 -7.488 -3.648 2.435 41 H LYS 6 H LYS 6 -5.053 -3.903 -0.413 42 HA LYS 6 HA LYS 6 -3.022 -5.080 1.375 43 HB2 LYS 6 2HB LYS 6 -5.084 -6.012 -0.246 44 HB3 LYS 6 1HB LYS 6 -3.634 -6.441 -1.151 45 HG2 LYS 6 2HG LYS 6 -3.380 -7.015 1.712 46 HG3 LYS 6 1HG LYS 6 -4.714 -7.891 0.963 47 HD2 LYS 6 2HD LYS 6 -2.740 -8.200 -0.913 48 HD3 LYS 6 1HD LYS 6 -1.804 -8.193 0.582 49 HE2 LYS 6 2HE LYS 6 -2.615 -10.222 1.240 50 HE3 LYS 6 1HE LYS 6 -4.268 -9.826 0.727 51 HZ1 LYS 6 3HZ LYS 6 -3.433 -11.493 -0.732 52 HZ2 LYS 6 1HZ LYS 6 -1.997 -10.643 -0.994 53 HZ3 LYS 6 2HZ LYS 6 -3.461 -10.039 -1.602 54 H LEU 7 H LEU 7 -3.237 -3.698 -1.871 55 HA LEU 7 HA LEU 7 -0.642 -4.443 -2.807 56 HB2 LEU 7 2HB LEU 7 -1.215 -3.102 -4.598 57 HB3 LEU 7 1HB LEU 7 -2.811 -3.225 -3.863 58 HG LEU 7 HG LEU 7 -1.935 -1.115 -2.480 59 HD11 LEU 7 1HD1 LEU 7 -0.733 -0.055 -4.863 60 HD12 LEU 7 2HD1 LEU 7 0.128 -1.523 -4.408 61 HD13 LEU 7 3HD1 LEU 7 -0.029 -0.201 -3.257 62 HD21 LEU 7 3HD2 LEU 7 -3.652 -0.219 -3.627 63 HD22 LEU 7 1HD2 LEU 7 -3.557 -1.540 -4.790 64 HD23 LEU 7 2HD2 LEU 7 -2.635 -0.062 -5.055 65 H MET 8 H MET 8 -1.629 -2.252 -0.313 66 HA MET 8 HA MET 8 0.646 -0.434 -0.445 67 HB2 MET 8 2HB MET 8 -1.387 -1.200 1.681 68 HB3 MET 8 1HB MET 8 -0.169 0.048 1.933 69 HG2 MET 8 2HG MET 8 -2.119 0.070 -0.378 70 HG3 MET 8 1HG MET 8 -2.402 0.920 1.142 71 HE1 MET 8 3HE MET 8 -1.047 2.923 -2.253 72 HE2 MET 8 1HE MET 8 -2.463 3.014 -1.199 73 HE3 MET 8 2HE MET 8 -2.046 1.497 -1.994 74 H LYS 9 H LYS 9 -0.186 -3.207 1.689 75 HA LYS 9 HA LYS 9 2.333 -3.348 3.038 76 HB2 LYS 9 2HB LYS 9 -0.069 -4.547 3.305 77 HB3 LYS 9 1HB LYS 9 0.742 -5.807 2.380 78 HG2 LYS 9 2HG LYS 9 2.514 -5.957 4.044 79 HG3 LYS 9 1HG LYS 9 1.835 -4.594 4.936 80 HD2 LYS 9 2HD LYS 9 -0.345 -6.102 4.955 81 HD3 LYS 9 1HD LYS 9 0.808 -7.407 4.697 82 HE2 LYS 9 2HE LYS 9 1.052 -5.380 6.953 83 HE3 LYS 9 1HE LYS 9 0.327 -6.986 7.133 84 HZ1 LYS 9 3HZ LYS 9 2.665 -7.085 7.671 85 HZ2 LYS 9 1HZ LYS 9 3.080 -6.408 6.171 86 HZ3 LYS 9 2HZ LYS 9 2.377 -7.950 6.241 87 H ALA 10 H ALA 10 1.077 -4.766 0.075 88 HA ALA 10 HA ALA 10 3.186 -6.455 -0.795 89 HB1 ALA 10 1HB ALA 10 1.303 -6.280 -2.242 90 HB2 ALA 10 2HB ALA 10 2.489 -5.273 -3.079 91 HB3 ALA 10 3HB ALA 10 1.247 -4.524 -2.078 92 H PHE 11 H PHE 11 2.513 -3.205 -1.787 93 HA PHE 11 HA PHE 11 4.868 -2.568 -3.064 94 HB2 PHE 11 2HB PHE 11 2.774 -1.293 -3.109 95 HB3 PHE 11 1HB PHE 11 3.045 -0.828 -1.428 96 HD1 PHE 11 1HD PHE 11 4.476 -0.730 -4.793 97 HD2 PHE 11 2HD PHE 11 4.618 0.749 -0.788 98 HE1 PHE 11 1HE PHE 11 6.037 1.085 -5.543 99 HE2 PHE 11 2HE PHE 11 6.168 2.593 -1.511 100 HZ PHE 11 HZ PHE 11 6.879 2.740 -3.899 101 H GLU 12 H GLU 12 3.981 -1.444 0.200 102 HA GLU 12 HA GLU 12 6.456 -0.297 0.713 103 HB2 GLU 12 2HB GLU 12 4.293 -1.546 2.408 104 HB3 GLU 12 1HB GLU 12 5.746 -0.931 3.190 105 HG2 GLU 12 2HG GLU 12 4.468 0.847 1.171 106 HG3 GLU 12 1HG GLU 12 3.612 0.633 2.699 107 H SER 13 H SER 13 5.395 -3.670 1.206 108 HA SER 13 HA SER 13 7.828 -4.730 2.317 109 HB2 SER 13 2HB SER 13 5.609 -5.916 0.605 110 HB3 SER 13 1HB SER 13 6.846 -6.891 1.399 111 HG SER 13 HG SER 13 4.734 -5.388 2.482 112 H LEU 14 H LEU 14 6.965 -3.639 -0.831 113 HA LEU 14 HA LEU 14 9.216 -4.976 -2.206 114 HB2 LEU 14 2HB LEU 14 7.382 -5.089 -3.624 115 HB3 LEU 14 1HB LEU 14 6.580 -3.758 -2.817 116 HG LEU 14 HG LEU 14 7.116 -3.338 -5.231 117 HD11 LEU 14 1HD1 LEU 14 8.750 -1.305 -3.896 118 HD12 LEU 14 2HD1 LEU 14 7.221 -1.639 -3.096 119 HD13 LEU 14 3HD1 LEU 14 7.237 -1.138 -4.782 120 HD21 LEU 14 3HD2 LEU 14 9.941 -3.551 -4.202 121 HD22 LEU 14 1HD2 LEU 14 9.548 -2.662 -5.666 122 HD23 LEU 14 2HD2 LEU 14 9.218 -4.391 -5.563 123 H LYS 15 H LYS 15 8.043 -1.851 -1.167 124 HA LYS 15 HA LYS 15 10.017 -0.096 -2.206 125 HB2 LYS 15 2HB LYS 15 8.334 1.005 -1.100 126 HB3 LYS 15 1HB LYS 15 7.947 -0.387 -0.140 127 HG2 LYS 15 2HG LYS 15 8.648 1.080 1.475 128 HG3 LYS 15 1HG LYS 15 10.141 0.218 1.125 129 HD2 LYS 15 2HD LYS 15 10.960 2.359 0.914 130 HD3 LYS 15 1HD LYS 15 10.349 2.158 -0.725 131 HE2 LYS 15 2HE LYS 15 9.625 4.326 0.352 132 HE3 LYS 15 1HE LYS 15 8.261 3.300 -0.130 133 HZ1 LYS 15 3HZ LYS 15 8.487 4.256 2.311 134 HZ2 LYS 15 1HZ LYS 15 9.405 2.855 2.527 135 HZ3 LYS 15 2HZ LYS 15 7.781 2.736 2.011 136 H SER 16 H SER 16 9.703 -2.052 0.628 137 HA SER 16 HA SER 16 11.818 -1.820 2.290 138 HB2 SER 16 2HB SER 16 10.486 -4.131 0.930 139 HB3 SER 16 1HB SER 16 11.813 -4.467 2.034 140 HG SER 16 HG SER 16 9.455 -2.953 2.619 141 H PHE 17 H PHE 17 12.118 -3.908 -0.571 142 HA PHE 17 HA PHE 17 15.061 -3.730 -0.433 143 HB2 PHE 17 2HB PHE 17 14.844 -5.613 -2.079 144 HB3 PHE 17 1HB PHE 17 14.001 -5.909 -0.571 145 HD1 PHE 17 2HD PHE 17 13.380 -4.423 -3.959 146 HD2 PHE 17 1HD PHE 17 11.848 -6.688 -0.658 147 HE1 PHE 17 2HE PHE 17 11.273 -4.787 -5.192 148 HE2 PHE 17 1HE PHE 17 9.734 -7.056 -1.888 149 HZ PHE 17 HZ PHE 17 9.454 -6.136 -4.180 150 HN1 NH2 18 1H PHE 17 13.054 -1.583 -1.705 151 HN2 NH2 18 2H PHE 17 13.779 -1.275 -3.209 Start of MODEL 16 1 H1 MET 1 1HT MET 1 -8.870 6.606 -1.457 2 H2 MET 1 2HT MET 1 -8.335 6.962 -3.029 3 H3 MET 1 3HT MET 1 -7.627 7.731 -1.693 4 HA MET 1 HA MET 1 -6.220 5.937 -2.630 5 HB2 MET 1 2HB MET 1 -6.507 6.784 -0.136 6 HB3 MET 1 1HB MET 1 -7.183 5.176 0.114 7 HG2 MET 1 2HG MET 1 -4.782 4.894 -1.425 8 HG3 MET 1 1HG MET 1 -4.438 5.929 -0.043 9 HE1 MET 1 3HE MET 1 -2.931 3.714 1.640 10 HE2 MET 1 1HE MET 1 -2.861 4.082 -0.095 11 HE3 MET 1 2HE MET 1 -3.121 2.429 0.450 12 H ALA 2 H ALA 2 -5.942 3.476 -2.417 13 HA ALA 2 HA ALA 2 -8.161 2.087 -3.636 14 HB1 ALA 2 1HB ALA 2 -5.641 1.618 -3.759 15 HB2 ALA 2 2HB ALA 2 -6.675 0.207 -3.538 16 HB3 ALA 2 3HB ALA 2 -5.801 0.885 -2.164 17 H THR 3 H THR 3 -9.824 0.966 -2.672 18 HA THR 3 HA THR 3 -10.244 1.198 0.198 19 HB THR 3 HB THR 3 -12.046 -0.652 -0.990 20 HG1 THR 3 1HG THR 3 -12.145 -0.108 -3.013 21 HG21 THR 3 3HG2 THR 3 -12.050 2.184 -0.095 22 HG22 THR 3 1HG2 THR 3 -13.064 0.833 0.421 23 HG23 THR 3 2HG2 THR 3 -13.400 1.659 -1.098 24 H LEU 4 H LEU 4 -8.951 -1.230 -1.971 25 HA LEU 4 HA LEU 4 -9.283 -3.478 -0.175 26 HB2 LEU 4 2HB LEU 4 -7.940 -2.848 -2.755 27 HB3 LEU 4 1HB LEU 4 -7.342 -4.254 -1.876 28 HG LEU 4 HG LEU 4 -10.232 -4.224 -1.842 29 HD11 LEU 4 1HD1 LEU 4 -10.830 -3.975 -4.027 30 HD12 LEU 4 2HD1 LEU 4 -9.338 -4.709 -4.621 31 HD13 LEU 4 3HD1 LEU 4 -9.356 -3.015 -4.126 32 HD21 LEU 4 3HD2 LEU 4 -9.650 -6.422 -3.202 33 HD22 LEU 4 1HD2 LEU 4 -9.243 -6.299 -1.488 34 HD23 LEU 4 2HD2 LEU 4 -8.004 -6.034 -2.711 35 H GLU 5 H GLU 5 -6.850 -0.977 -0.497 36 HA GLU 5 HA GLU 5 -4.960 -0.424 0.740 37 HB2 GLU 5 2HB GLU 5 -5.487 -2.556 2.719 38 HB3 GLU 5 1HB GLU 5 -5.162 -0.846 2.962 39 HG2 GLU 5 2HG GLU 5 -7.596 -0.720 1.770 40 HG3 GLU 5 1HG GLU 5 -7.737 -2.259 2.622 41 H LYS 6 H LYS 6 -5.473 -3.937 0.734 42 HA LYS 6 HA LYS 6 -3.230 -5.232 1.193 43 HB2 LYS 6 2HB LYS 6 -5.241 -5.362 -0.945 44 HB3 LYS 6 1HB LYS 6 -3.749 -6.207 -1.329 45 HG2 LYS 6 2HG LYS 6 -4.483 -7.925 -0.067 46 HG3 LYS 6 1HG LYS 6 -4.301 -6.879 1.344 47 HD2 LYS 6 2HD LYS 6 -6.738 -6.273 -0.143 48 HD3 LYS 6 1HD LYS 6 -6.695 -7.952 0.386 49 HE2 LYS 6 2HE LYS 6 -6.084 -5.642 2.252 50 HE3 LYS 6 1HE LYS 6 -7.707 -6.330 2.066 51 HZ1 LYS 6 3HZ LYS 6 -5.549 -7.367 3.539 52 HZ2 LYS 6 1HZ LYS 6 -5.895 -8.452 2.291 53 HZ3 LYS 6 2HZ LYS 6 -7.114 -7.993 3.378 54 H LEU 7 H LEU 7 -3.437 -3.427 -1.906 55 HA LEU 7 HA LEU 7 -0.895 -4.056 -2.913 56 HB2 LEU 7 2HB LEU 7 -1.271 -2.267 -4.354 57 HB3 LEU 7 1HB LEU 7 -2.903 -2.562 -3.763 58 HG LEU 7 HG LEU 7 -2.086 -0.835 -1.859 59 HD11 LEU 7 1HD1 LEU 7 -0.358 0.534 -2.444 60 HD12 LEU 7 2HD1 LEU 7 -0.846 0.587 -4.138 61 HD13 LEU 7 3HD1 LEU 7 0.095 -0.775 -3.533 62 HD21 LEU 7 3HD2 LEU 7 -3.985 -0.763 -3.678 63 HD22 LEU 7 1HD2 LEU 7 -2.884 0.332 -4.513 64 HD23 LEU 7 2HD2 LEU 7 -3.470 0.730 -2.898 65 H MET 8 H MET 8 -1.593 -2.229 -0.026 66 HA MET 8 HA MET 8 0.869 -0.682 -0.037 67 HB2 MET 8 2HB MET 8 0.108 0.069 2.087 68 HB3 MET 8 1HB MET 8 -1.367 -0.243 1.183 69 HG2 MET 8 2HG MET 8 -1.825 -2.216 2.380 70 HG3 MET 8 1HG MET 8 -0.166 -2.364 2.959 71 HE1 MET 8 3HE MET 8 -1.825 1.314 3.051 72 HE2 MET 8 1HE MET 8 -3.129 0.913 4.173 73 HE3 MET 8 2HE MET 8 -2.998 0.067 2.633 74 H LYS 9 H LYS 9 -0.147 -3.761 1.571 75 HA LYS 9 HA LYS 9 2.397 -4.202 2.856 76 HB2 LYS 9 2HB LYS 9 0.057 -5.367 3.164 77 HB3 LYS 9 1HB LYS 9 0.578 -6.391 1.826 78 HG2 LYS 9 2HG LYS 9 2.771 -6.242 3.595 79 HG3 LYS 9 1HG LYS 9 1.356 -6.525 4.605 80 HD2 LYS 9 2HD LYS 9 0.728 -8.354 2.893 81 HD3 LYS 9 1HD LYS 9 2.386 -8.198 2.306 82 HE2 LYS 9 2HE LYS 9 1.615 -8.817 5.189 83 HE3 LYS 9 1HE LYS 9 2.201 -10.005 4.009 84 HZ1 LYS 9 3HZ LYS 9 3.631 -7.696 5.164 85 HZ2 LYS 9 1HZ LYS 9 4.100 -8.324 3.661 86 HZ3 LYS 9 2HZ LYS 9 4.145 -9.310 5.038 87 H ALA 10 H ALA 10 1.036 -4.923 -0.273 88 HA ALA 10 HA ALA 10 3.027 -6.526 -1.533 89 HB1 ALA 10 1HB ALA 10 2.189 -4.368 -3.241 90 HB2 ALA 10 2HB ALA 10 0.817 -4.766 -2.210 91 HB3 ALA 10 3HB ALA 10 1.548 -6.008 -3.231 92 H PHE 11 H PHE 11 2.493 -3.109 -1.671 93 HA PHE 11 HA PHE 11 4.930 -2.398 -2.882 94 HB2 PHE 11 2HB PHE 11 2.817 -1.158 -2.906 95 HB3 PHE 11 1HB PHE 11 3.051 -0.793 -1.192 96 HD1 PHE 11 2HD PHE 11 4.522 -0.535 -4.517 97 HD2 PHE 11 1HD PHE 11 4.667 0.639 -0.422 98 HE1 PHE 11 2HE PHE 11 6.162 1.287 -5.114 99 HE2 PHE 11 1HE PHE 11 6.316 2.452 -0.967 100 HZ PHE 11 HZ PHE 11 7.059 2.763 -3.321 101 H GLU 12 H GLU 12 3.837 -1.732 0.421 102 HA GLU 12 HA GLU 12 6.189 -0.540 1.248 103 HB2 GLU 12 2HB GLU 12 4.047 -2.193 2.571 104 HB3 GLU 12 1HB GLU 12 5.436 -1.710 3.532 105 HG2 GLU 12 2HG GLU 12 3.995 0.332 1.865 106 HG3 GLU 12 1HG GLU 12 3.338 -0.135 3.431 107 H SER 13 H SER 13 5.370 -3.947 0.880 108 HA SER 13 HA SER 13 7.650 -5.185 2.034 109 HB2 SER 13 2HB SER 13 5.610 -5.758 -0.072 110 HB3 SER 13 1HB SER 13 7.037 -6.786 -0.066 111 HG SER 13 HG SER 13 4.941 -6.627 1.702 112 H LEU 14 H LEU 14 7.188 -3.564 -1.080 113 HA LEU 14 HA LEU 14 9.778 -4.250 -2.239 114 HB2 LEU 14 2HB LEU 14 7.756 -2.048 -2.756 115 HB3 LEU 14 1HB LEU 14 9.139 -2.382 -3.794 116 HG LEU 14 HG LEU 14 7.546 -4.772 -3.230 117 HD11 LEU 14 1HD1 LEU 14 5.978 -3.466 -5.148 118 HD12 LEU 14 2HD1 LEU 14 6.219 -2.276 -3.871 119 HD13 LEU 14 3HD1 LEU 14 5.517 -3.848 -3.493 120 HD21 LEU 14 3HD2 LEU 14 8.237 -5.284 -5.347 121 HD22 LEU 14 1HD2 LEU 14 9.349 -3.928 -5.116 122 HD23 LEU 14 2HD2 LEU 14 7.822 -3.684 -5.971 123 H LYS 15 H LYS 15 8.358 -1.626 -0.450 124 HA LYS 15 HA LYS 15 10.488 0.234 -0.374 125 HB2 LYS 15 2HB LYS 15 8.554 1.020 0.599 126 HB3 LYS 15 1HB LYS 15 7.983 -0.594 0.923 127 HG2 LYS 15 2HG LYS 15 8.611 -0.497 3.062 128 HG3 LYS 15 1HG LYS 15 10.209 0.128 2.653 129 HD2 LYS 15 2HD LYS 15 9.206 2.397 2.359 130 HD3 LYS 15 1HD LYS 15 7.655 1.746 2.885 131 HE2 LYS 15 2HE LYS 15 10.201 1.721 4.554 132 HE3 LYS 15 1HE LYS 15 8.842 2.840 4.773 133 HZ1 LYS 15 3HZ LYS 15 8.375 1.075 6.218 134 HZ2 LYS 15 1HZ LYS 15 8.868 -0.104 5.110 135 HZ3 LYS 15 2HZ LYS 15 7.406 0.741 4.857 136 H SER 16 H SER 16 9.548 -2.514 1.561 137 HA SER 16 HA SER 16 11.659 -2.667 3.458 138 HB2 SER 16 2HB SER 16 9.631 -4.491 2.230 139 HB3 SER 16 1HB SER 16 10.888 -5.211 3.232 140 HG SER 16 HG SER 16 8.833 -3.406 3.891 141 H PHE 17 H PHE 17 11.332 -4.975 0.733 142 HA PHE 17 HA PHE 17 14.255 -5.356 0.768 143 HB2 PHE 17 2HB PHE 17 13.649 -7.123 -0.942 144 HB3 PHE 17 1HB PHE 17 12.925 -7.323 0.638 145 HD1 PHE 17 2HD PHE 17 12.140 -5.696 -2.681 146 HD2 PHE 17 1HD PHE 17 10.642 -7.820 0.742 147 HE1 PHE 17 2HE PHE 17 9.870 -5.766 -3.700 148 HE2 PHE 17 1HE PHE 17 8.391 -7.896 -0.286 149 HZ PHE 17 HZ PHE 17 8.006 -6.884 -2.512 150 HN1 NH2 18 1H PHE 17 13.518 -2.717 -0.180 151 HN2 NH2 18 2H PHE 17 13.984 -2.620 -1.806 Start of MODEL 17 1 H1 MET 1 1HT MET 1 -11.814 -2.058 -7.511 2 H2 MET 1 2HT MET 1 -13.433 -1.629 -7.779 3 H3 MET 1 3HT MET 1 -12.927 -2.111 -6.234 4 HA MET 1 HA MET 1 -12.101 0.365 -7.659 5 HB2 MET 1 2HB MET 1 -14.408 -0.276 -6.269 6 HB3 MET 1 1HB MET 1 -13.408 0.469 -5.026 7 HG2 MET 1 2HG MET 1 -13.012 2.399 -6.574 8 HG3 MET 1 1HG MET 1 -14.156 1.677 -7.708 9 HE1 MET 1 3HE MET 1 -16.833 1.606 -7.329 10 HE2 MET 1 1HE MET 1 -17.430 1.475 -5.668 11 HE3 MET 1 2HE MET 1 -16.203 0.358 -6.256 12 H ALA 2 H ALA 2 -11.721 1.544 -4.927 13 HA ALA 2 HA ALA 2 -8.948 0.751 -4.519 14 HB1 ALA 2 1HB ALA 2 -9.412 2.350 -2.463 15 HB2 ALA 2 2HB ALA 2 -10.945 2.639 -3.283 16 HB3 ALA 2 3HB ALA 2 -9.426 3.009 -4.098 17 H THR 3 H THR 3 -10.143 -1.610 -4.217 18 HA THR 3 HA THR 3 -10.717 -2.062 -1.325 19 HB THR 3 HB THR 3 -10.967 -4.146 -3.474 20 HG1 THR 3 1HG THR 3 -12.883 -2.084 -3.098 21 HG21 THR 3 3HG2 THR 3 -11.676 -4.937 -1.398 22 HG22 THR 3 1HG2 THR 3 -13.191 -4.386 -2.113 23 HG23 THR 3 2HG2 THR 3 -12.360 -3.381 -0.921 24 H LEU 4 H LEU 4 -8.278 -2.604 -3.753 25 HA LEU 4 HA LEU 4 -7.003 -4.872 -2.398 26 HB2 LEU 4 2HB LEU 4 -6.519 -3.122 -4.798 27 HB3 LEU 4 1HB LEU 4 -5.178 -4.080 -4.175 28 HG LEU 4 HG LEU 4 -6.490 -5.250 -5.966 29 HD11 LEU 4 1HD1 LEU 4 -6.763 -6.617 -3.277 30 HD12 LEU 4 2HD1 LEU 4 -5.226 -6.449 -4.125 31 HD13 LEU 4 3HD1 LEU 4 -6.536 -7.379 -4.852 32 HD21 LEU 4 3HD2 LEU 4 -8.726 -6.093 -5.438 33 HD22 LEU 4 1HD2 LEU 4 -8.720 -4.333 -5.332 34 HD23 LEU 4 2HD2 LEU 4 -8.678 -5.305 -3.862 35 H GLU 5 H GLU 5 -7.275 -2.815 -0.513 36 HA GLU 5 HA GLU 5 -5.157 -0.941 -0.288 37 HB2 GLU 5 2HB GLU 5 -5.693 -1.203 2.219 38 HB3 GLU 5 1HB GLU 5 -7.048 -0.801 1.168 39 HG2 GLU 5 2HG GLU 5 -8.123 -2.661 1.821 40 HG3 GLU 5 1HG GLU 5 -6.784 -3.660 1.259 41 H LYS 6 H LYS 6 -5.199 -4.403 0.432 42 HA LYS 6 HA LYS 6 -2.868 -4.624 2.023 43 HB2 LYS 6 2HB LYS 6 -4.705 -6.284 0.673 44 HB3 LYS 6 1HB LYS 6 -3.119 -6.747 0.061 45 HG2 LYS 6 2HG LYS 6 -3.079 -8.053 1.937 46 HG3 LYS 6 1HG LYS 6 -2.553 -6.560 2.707 47 HD2 LYS 6 2HD LYS 6 -5.318 -6.299 2.719 48 HD3 LYS 6 1HD LYS 6 -5.087 -8.020 3.005 49 HE2 LYS 6 2HE LYS 6 -5.090 -6.963 5.173 50 HE3 LYS 6 1HE LYS 6 -3.397 -7.361 4.822 51 HZ1 LYS 6 3HZ LYS 6 -3.846 -5.002 5.549 52 HZ2 LYS 6 1HZ LYS 6 -4.626 -4.763 4.060 53 HZ3 LYS 6 2HZ LYS 6 -2.969 -5.169 4.112 54 H LEU 7 H LEU 7 -3.217 -4.274 -1.465 55 HA LEU 7 HA LEU 7 -0.634 -4.914 -2.361 56 HB2 LEU 7 2HB LEU 7 -1.372 -3.942 -4.307 57 HB3 LEU 7 1HB LEU 7 -2.913 -3.947 -3.459 58 HG LEU 7 HG LEU 7 -2.024 -1.590 -2.554 59 HD11 LEU 7 1HD1 LEU 7 -0.045 -1.041 -3.514 60 HD12 LEU 7 2HD1 LEU 7 -0.969 -0.766 -4.990 61 HD13 LEU 7 3HD1 LEU 7 -0.184 -2.323 -4.719 62 HD21 LEU 7 3HD2 LEU 7 -2.937 -0.737 -4.973 63 HD22 LEU 7 1HD2 LEU 7 -3.992 -1.326 -3.687 64 HD23 LEU 7 2HD2 LEU 7 -3.503 -2.408 -4.991 65 H MET 8 H MET 8 -1.623 -2.252 -0.326 66 HA MET 8 HA MET 8 0.619 -0.509 -0.941 67 HB2 MET 8 2HB MET 8 -0.644 0.895 0.316 68 HB3 MET 8 1HB MET 8 -1.798 -0.417 0.508 69 HG2 MET 8 2HG MET 8 -0.774 -1.112 2.576 70 HG3 MET 8 1HG MET 8 0.588 -0.018 2.332 71 HE1 MET 8 3HE MET 8 -0.856 3.471 2.698 72 HE2 MET 8 1HE MET 8 -0.615 2.539 1.217 73 HE3 MET 8 2HE MET 8 0.568 2.447 2.516 74 H LYS 9 H LYS 9 -0.040 -2.695 1.863 75 HA LYS 9 HA LYS 9 2.603 -2.438 2.958 76 HB2 LYS 9 2HB LYS 9 0.413 -3.414 3.999 77 HB3 LYS 9 1HB LYS 9 0.846 -4.902 3.157 78 HG2 LYS 9 2HG LYS 9 1.662 -4.849 5.527 79 HG3 LYS 9 1HG LYS 9 2.966 -5.013 4.353 80 HD2 LYS 9 2HD LYS 9 3.726 -3.377 5.902 81 HD3 LYS 9 1HD LYS 9 3.206 -2.461 4.495 82 HE2 LYS 9 2HE LYS 9 1.033 -2.943 6.423 83 HE3 LYS 9 1HE LYS 9 2.362 -1.969 7.080 84 HZ1 LYS 9 3HZ LYS 9 2.165 -0.861 4.679 85 HZ2 LYS 9 1HZ LYS 9 1.215 -0.343 5.987 86 HZ3 LYS 9 2HZ LYS 9 0.557 -1.400 4.844 87 H ALA 10 H ALA 10 1.131 -4.514 0.563 88 HA ALA 10 HA ALA 10 3.175 -6.417 0.004 89 HB1 ALA 10 1HB ALA 10 2.280 -5.525 -2.463 90 HB2 ALA 10 2HB ALA 10 0.994 -4.959 -1.403 91 HB3 ALA 10 3HB ALA 10 1.385 -6.675 -1.469 92 H PHE 11 H PHE 11 2.422 -3.467 -1.643 93 HA PHE 11 HA PHE 11 4.696 -3.114 -3.175 94 HB2 PHE 11 2HB PHE 11 2.667 -1.842 -3.429 95 HB3 PHE 11 1HB PHE 11 2.842 -1.180 -1.806 96 HD1 PHE 11 2HD PHE 11 4.576 -1.481 -5.051 97 HD2 PHE 11 1HD PHE 11 4.137 0.608 -1.354 98 HE1 PHE 11 2HE PHE 11 6.095 0.320 -5.917 99 HE2 PHE 11 1HE PHE 11 5.668 2.420 -2.178 100 HZ PHE 11 HZ PHE 11 6.650 2.265 -4.466 101 H GLU 12 H GLU 12 3.963 -1.492 -0.096 102 HA GLU 12 HA GLU 12 6.394 -0.180 0.157 103 HB2 GLU 12 2HB GLU 12 4.556 -1.480 2.214 104 HB3 GLU 12 1HB GLU 12 5.875 -0.420 2.679 105 HG2 GLU 12 2HG GLU 12 4.898 1.424 1.384 106 HG3 GLU 12 1HG GLU 12 3.604 0.364 0.825 107 H SER 13 H SER 13 5.524 -3.482 1.250 108 HA SER 13 HA SER 13 8.108 -4.279 2.229 109 HB2 SER 13 2HB SER 13 5.744 -5.762 1.029 110 HB3 SER 13 1HB SER 13 7.105 -6.581 1.793 111 HG SER 13 HG SER 13 5.075 -5.001 2.891 112 H LEU 14 H LEU 14 6.884 -3.765 -0.936 113 HA LEU 14 HA LEU 14 8.988 -5.329 -2.298 114 HB2 LEU 14 2HB LEU 14 6.991 -5.704 -3.409 115 HB3 LEU 14 1HB LEU 14 6.288 -4.211 -2.825 116 HG LEU 14 HG LEU 14 6.556 -4.324 -5.305 117 HD11 LEU 14 1HD1 LEU 14 8.346 -2.144 -4.432 118 HD12 LEU 14 2HD1 LEU 14 6.766 -2.243 -3.657 119 HD13 LEU 14 3HD1 LEU 14 6.880 -2.097 -5.405 120 HD21 LEU 14 3HD2 LEU 14 9.467 -4.454 -4.544 121 HD22 LEU 14 1HD2 LEU 14 8.945 -3.770 -6.082 122 HD23 LEU 14 2HD2 LEU 14 8.578 -5.448 -5.695 123 H LYS 15 H LYS 15 7.913 -2.074 -1.663 124 HA LYS 15 HA LYS 15 9.650 -0.501 -3.256 125 HB2 LYS 15 2HB LYS 15 8.118 0.756 -2.071 126 HB3 LYS 15 1HB LYS 15 7.953 -0.457 -0.839 127 HG2 LYS 15 2HG LYS 15 9.402 0.554 0.532 128 HG3 LYS 15 1HG LYS 15 10.535 0.901 -0.769 129 HD2 LYS 15 2HD LYS 15 8.340 2.554 -1.311 130 HD3 LYS 15 1HD LYS 15 8.542 2.656 0.438 131 HE2 LYS 15 2HE LYS 15 9.950 4.389 -0.558 132 HE3 LYS 15 1HE LYS 15 11.032 3.103 0.013 133 HZ1 LYS 15 3HZ LYS 15 10.029 2.547 -2.606 134 HZ2 LYS 15 1HZ LYS 15 11.628 2.610 -2.063 135 HZ3 LYS 15 2HZ LYS 15 10.849 4.026 -2.571 136 H SER 16 H SER 16 9.823 -1.974 -0.131 137 HA SER 16 HA SER 16 12.188 -1.424 1.076 138 HB2 SER 16 2HB SER 16 10.581 -3.876 0.549 139 HB3 SER 16 1HB SER 16 12.126 -4.097 1.358 140 HG SER 16 HG SER 16 9.811 -2.775 2.197 141 H PHE 17 H PHE 17 11.986 -4.010 -1.369 142 HA PHE 17 HA PHE 17 14.929 -3.863 -1.758 143 HB2 PHE 17 2HB PHE 17 14.507 -6.084 -2.820 144 HB3 PHE 17 1HB PHE 17 13.949 -6.018 -1.157 145 HD1 PHE 17 1HD PHE 17 12.746 -5.443 -4.658 146 HD2 PHE 17 2HD PHE 17 11.789 -6.703 -0.672 147 HE1 PHE 17 1HE PHE 17 10.488 -6.069 -5.404 148 HE2 PHE 17 2HE PHE 17 9.517 -7.349 -1.420 149 HZ PHE 17 HZ PHE 17 8.875 -7.063 -3.806 150 HN1 NH2 18 1H PHE 17 15.441 -4.553 -4.267 151 HN2 NH2 18 2H PHE 17 14.651 -3.581 -5.413 Start of MODEL 18 1 H1 MET 1 1HT MET 1 -11.248 5.822 0.361 2 H2 MET 1 2HT MET 1 -12.148 6.532 -0.890 3 H3 MET 1 3HT MET 1 -10.526 6.086 -1.141 4 HA MET 1 HA MET 1 -12.750 4.187 -0.608 5 HB2 MET 1 2HB MET 1 -12.222 5.674 -2.862 6 HB3 MET 1 1HB MET 1 -11.275 4.219 -3.166 7 HG2 MET 1 2HG MET 1 -14.195 4.198 -2.356 8 HG3 MET 1 1HG MET 1 -13.636 4.091 -4.024 9 HE1 MET 1 3HE MET 1 -15.253 2.409 -3.855 10 HE2 MET 1 1HE MET 1 -15.230 0.956 -2.843 11 HE3 MET 1 2HE MET 1 -14.455 0.946 -4.424 12 H ALA 2 H ALA 2 -11.901 2.290 0.220 13 HA ALA 2 HA ALA 2 -9.089 1.553 -0.499 14 HB1 ALA 2 1HB ALA 2 -9.324 2.660 1.759 15 HB2 ALA 2 2HB ALA 2 -8.689 1.017 1.844 16 HB3 ALA 2 3HB ALA 2 -10.380 1.332 2.244 17 H THR 3 H THR 3 -10.243 0.071 -2.037 18 HA THR 3 HA THR 3 -11.957 -2.043 -0.948 19 HB THR 3 HB THR 3 -11.411 -2.846 -3.434 20 HG1 THR 3 1HG THR 3 -10.409 -1.417 -4.624 21 HG21 THR 3 3HG2 THR 3 -13.052 -0.472 -2.565 22 HG22 THR 3 1HG2 THR 3 -13.601 -2.109 -2.928 23 HG23 THR 3 2HG2 THR 3 -13.075 -1.047 -4.235 24 H LEU 4 H LEU 4 -8.771 -2.049 -2.618 25 HA LEU 4 HA LEU 4 -8.026 -4.404 -0.937 26 HB2 LEU 4 2HB LEU 4 -7.833 -3.795 -3.864 27 HB3 LEU 4 1HB LEU 4 -6.611 -4.843 -3.140 28 HG LEU 4 HG LEU 4 -9.605 -5.279 -2.911 29 HD11 LEU 4 1HD1 LEU 4 -8.117 -7.294 -4.377 30 HD12 LEU 4 2HD1 LEU 4 -7.939 -5.709 -5.131 31 HD13 LEU 4 3HD1 LEU 4 -9.546 -6.384 -4.870 32 HD21 LEU 4 3HD2 LEU 4 -9.116 -7.257 -1.769 33 HD22 LEU 4 1HD2 LEU 4 -7.878 -6.172 -1.136 34 HD23 LEU 4 2HD2 LEU 4 -7.470 -7.335 -2.397 35 H GLU 5 H GLU 5 -7.324 -2.057 0.175 36 HA GLU 5 HA GLU 5 -4.937 -0.793 -0.789 37 HB2 GLU 5 2HB GLU 5 -4.818 0.075 1.527 38 HB3 GLU 5 1HB GLU 5 -6.459 0.161 0.894 39 HG2 GLU 5 2HG GLU 5 -7.226 -1.557 2.271 40 HG3 GLU 5 1HG GLU 5 -5.629 -2.288 2.424 41 H LYS 6 H LYS 6 -5.416 -3.887 0.651 42 HA LYS 6 HA LYS 6 -3.123 -4.451 2.130 43 HB2 LYS 6 2HB LYS 6 -5.182 -5.823 0.730 44 HB3 LYS 6 1HB LYS 6 -3.660 -6.569 0.249 45 HG2 LYS 6 2HG LYS 6 -3.086 -7.096 2.497 46 HG3 LYS 6 1HG LYS 6 -4.311 -6.010 3.149 47 HD2 LYS 6 2HD LYS 6 -5.964 -7.554 2.953 48 HD3 LYS 6 1HD LYS 6 -5.397 -8.104 1.377 49 HE2 LYS 6 2HE LYS 6 -3.931 -8.802 3.942 50 HE3 LYS 6 1HE LYS 6 -5.216 -9.825 3.270 51 HZ1 LYS 6 3HZ LYS 6 -2.956 -8.854 1.617 52 HZ2 LYS 6 1HZ LYS 6 -4.047 -10.104 1.273 53 HZ3 LYS 6 2HZ LYS 6 -2.875 -10.310 2.478 54 H LEU 7 H LEU 7 -3.397 -4.202 -1.399 55 HA LEU 7 HA LEU 7 -0.883 -5.239 -2.161 56 HB2 LEU 7 2HB LEU 7 -1.328 -4.161 -4.217 57 HB3 LEU 7 1HB LEU 7 -2.933 -4.373 -3.516 58 HG LEU 7 HG LEU 7 -2.302 -1.959 -2.461 59 HD11 LEU 7 1HD1 LEU 7 -0.112 -2.189 -3.923 60 HD12 LEU 7 2HD1 LEU 7 -0.956 -0.642 -3.842 61 HD13 LEU 7 3HD1 LEU 7 -1.185 -1.695 -5.233 62 HD21 LEU 7 3HD2 LEU 7 -3.761 -1.012 -4.119 63 HD22 LEU 7 1HD2 LEU 7 -4.296 -2.672 -3.858 64 HD23 LEU 7 2HD2 LEU 7 -3.341 -2.268 -5.283 65 H MET 8 H MET 8 -1.578 -2.401 -0.295 66 HA MET 8 HA MET 8 0.776 -0.856 -1.045 67 HB2 MET 8 2HB MET 8 -1.169 -0.821 1.290 68 HB3 MET 8 1HB MET 8 0.112 0.375 1.096 69 HG2 MET 8 2HG MET 8 -1.883 -0.191 -1.105 70 HG3 MET 8 1HG MET 8 -2.199 0.999 0.158 71 HE1 MET 8 3HE MET 8 -2.136 3.331 -1.586 72 HE2 MET 8 1HE MET 8 -0.720 4.020 -0.779 73 HE3 MET 8 2HE MET 8 -1.847 3.010 0.121 74 H LYS 9 H LYS 9 -0.052 -2.874 1.849 75 HA LYS 9 HA LYS 9 2.522 -2.694 3.093 76 HB2 LYS 9 2HB LYS 9 0.179 -3.757 3.808 77 HB3 LYS 9 1HB LYS 9 0.889 -5.216 3.127 78 HG2 LYS 9 2HG LYS 9 1.871 -5.509 5.135 79 HG3 LYS 9 1HG LYS 9 2.946 -4.183 4.684 80 HD2 LYS 9 2HD LYS 9 1.060 -2.636 5.588 81 HD3 LYS 9 1HD LYS 9 0.451 -4.096 6.374 82 HE2 LYS 9 2HE LYS 9 2.522 -4.396 7.591 83 HE3 LYS 9 1HE LYS 9 3.300 -3.073 6.703 84 HZ1 LYS 9 3HZ LYS 9 2.531 -2.061 8.637 85 HZ2 LYS 9 1HZ LYS 9 1.074 -2.929 8.646 86 HZ3 LYS 9 2HZ LYS 9 1.320 -1.693 7.509 87 H ALA 10 H ALA 10 1.186 -4.810 0.647 88 HA ALA 10 HA ALA 10 3.325 -6.643 0.178 89 HB1 ALA 10 1HB ALA 10 1.192 -5.210 -1.407 90 HB2 ALA 10 2HB ALA 10 1.328 -6.939 -1.084 91 HB3 ALA 10 3HB ALA 10 2.379 -6.176 -2.276 92 H PHE 11 H PHE 11 2.424 -3.864 -1.705 93 HA PHE 11 HA PHE 11 4.708 -3.543 -3.232 94 HB2 PHE 11 2HB PHE 11 2.566 -2.470 -3.623 95 HB3 PHE 11 1HB PHE 11 2.736 -1.556 -2.126 96 HD1 PHE 11 1HD PHE 11 4.507 -2.320 -5.274 97 HD2 PHE 11 2HD PHE 11 3.866 0.378 -2.024 98 HE1 PHE 11 1HE PHE 11 5.935 -0.598 -6.434 99 HE2 PHE 11 2HE PHE 11 5.272 2.120 -3.155 100 HZ PHE 11 HZ PHE 11 6.316 1.615 -5.354 101 H GLU 12 H GLU 12 3.802 -1.568 -0.418 102 HA GLU 12 HA GLU 12 6.142 -0.087 -0.339 103 HB2 GLU 12 2HB GLU 12 4.101 -1.006 1.659 104 HB3 GLU 12 1HB GLU 12 5.556 -0.255 2.301 105 HG2 GLU 12 2HG GLU 12 4.539 1.245 0.029 106 HG3 GLU 12 1HG GLU 12 3.315 1.076 1.291 107 H SER 13 H SER 13 5.470 -3.272 1.145 108 HA SER 13 HA SER 13 8.033 -3.715 2.352 109 HB2 SER 13 2HB SER 13 5.837 -5.465 1.204 110 HB3 SER 13 1HB SER 13 7.255 -6.166 1.980 111 HG SER 13 HG SER 13 5.097 -4.813 3.048 112 H LEU 14 H LEU 14 7.008 -3.646 -0.933 113 HA LEU 14 HA LEU 14 9.396 -5.064 -1.965 114 HB2 LEU 14 2HB LEU 14 7.562 -5.840 -3.154 115 HB3 LEU 14 1HB LEU 14 6.605 -4.427 -2.755 116 HG LEU 14 HG LEU 14 7.023 -4.708 -5.194 117 HD11 LEU 14 1HD1 LEU 14 6.889 -2.440 -3.773 118 HD12 LEU 14 2HD1 LEU 14 7.045 -2.460 -5.524 119 HD13 LEU 14 3HD1 LEU 14 8.469 -2.220 -4.517 120 HD21 LEU 14 3HD2 LEU 14 9.889 -4.091 -4.454 121 HD22 LEU 14 1HD2 LEU 14 9.253 -4.164 -6.089 122 HD23 LEU 14 2HD2 LEU 14 9.303 -5.618 -5.099 123 H LYS 15 H LYS 15 7.825 -1.945 -1.820 124 HA LYS 15 HA LYS 15 9.466 -0.359 -3.497 125 HB2 LYS 15 2HB LYS 15 7.710 0.831 -2.615 126 HB3 LYS 15 1HB LYS 15 7.559 -0.245 -1.263 127 HG2 LYS 15 2HG LYS 15 8.706 1.097 0.101 128 HG3 LYS 15 1HG LYS 15 9.928 1.456 -1.115 129 HD2 LYS 15 2HD LYS 15 8.347 3.042 -2.203 130 HD3 LYS 15 1HD LYS 15 7.170 2.713 -0.936 131 HE2 LYS 15 2HE LYS 15 9.956 3.808 -0.407 132 HE3 LYS 15 1HE LYS 15 8.492 4.805 -0.518 133 HZ1 LYS 15 3HZ LYS 15 8.615 4.292 1.728 134 HZ2 LYS 15 1HZ LYS 15 9.146 2.705 1.452 135 HZ3 LYS 15 2HZ LYS 15 7.521 3.123 1.150 136 H SER 16 H SER 16 9.596 -1.444 -0.219 137 HA SER 16 HA SER 16 11.735 -0.373 1.083 138 HB2 SER 16 2HB SER 16 10.400 -2.979 0.831 139 HB3 SER 16 1HB SER 16 12.029 -3.106 1.479 140 HG SER 16 HG SER 16 10.007 -1.326 2.426 141 H PHE 17 H PHE 17 12.280 -3.400 -0.656 142 HA PHE 17 HA PHE 17 15.123 -2.846 -0.955 143 HB2 PHE 17 2HB PHE 17 15.047 -5.139 -1.967 144 HB3 PHE 17 1HB PHE 17 14.304 -5.063 -0.379 145 HD1 PHE 17 2HD PHE 17 13.387 -4.667 -3.992 146 HD2 PHE 17 1HD PHE 17 12.244 -6.053 -0.097 147 HE1 PHE 17 2HE PHE 17 11.293 -5.584 -4.931 148 HE2 PHE 17 1HE PHE 17 10.154 -6.976 -1.029 149 HZ PHE 17 HZ PHE 17 9.690 -6.779 -3.462 150 HN1 NH2 18 1H PHE 17 15.755 -3.887 -3.473 151 HN2 NH2 18 2H PHE 17 15.134 -2.885 -4.691 Start of MODEL 19 1 H1 MET 1 1HT MET 1 -6.392 -4.578 -9.525 2 H2 MET 1 2HT MET 1 -4.835 -4.252 -10.097 3 H3 MET 1 3HT MET 1 -5.299 -3.732 -8.546 4 HA MET 1 HA MET 1 -5.394 -6.607 -9.153 5 HB2 MET 1 2HB MET 1 -2.976 -4.856 -8.663 6 HB3 MET 1 1HB MET 1 -2.961 -6.571 -8.267 7 HG2 MET 1 2HG MET 1 -3.335 -5.308 -10.989 8 HG3 MET 1 1HG MET 1 -2.049 -6.394 -10.474 9 HE1 MET 1 3HE MET 1 -5.260 -7.609 -12.987 10 HE2 MET 1 1HE MET 1 -3.922 -6.456 -13.008 11 HE3 MET 1 2HE MET 1 -5.426 -6.055 -12.180 12 H ALA 2 H ALA 2 -5.645 -7.723 -7.167 13 HA ALA 2 HA ALA 2 -6.210 -7.998 -4.894 14 HB1 ALA 2 1HB ALA 2 -3.753 -6.940 -5.027 15 HB2 ALA 2 2HB ALA 2 -4.565 -7.171 -3.478 16 HB3 ALA 2 3HB ALA 2 -4.559 -5.581 -4.242 17 H THR 3 H THR 3 -6.577 -6.014 -2.880 18 HA THR 3 HA THR 3 -9.039 -4.709 -3.882 19 HB THR 3 HB THR 3 -9.101 -4.274 -1.264 20 HG1 THR 3 1HG THR 3 -7.498 -5.125 -0.219 21 HG21 THR 3 3HG2 THR 3 -10.706 -5.758 -1.967 22 HG22 THR 3 1HG2 THR 3 -9.665 -6.875 -1.085 23 HG23 THR 3 2HG2 THR 3 -9.548 -6.762 -2.841 24 H LEU 4 H LEU 4 -7.282 -3.303 -1.213 25 HA LEU 4 HA LEU 4 -6.259 -1.068 -2.904 26 HB2 LEU 4 2HB LEU 4 -8.611 -1.110 -1.216 27 HB3 LEU 4 1HB LEU 4 -7.438 0.034 -0.568 28 HG LEU 4 HG LEU 4 -7.966 0.045 -3.513 29 HD11 LEU 4 1HD1 LEU 4 -10.209 0.045 -2.511 30 HD12 LEU 4 2HD1 LEU 4 -9.826 1.641 -3.153 31 HD13 LEU 4 3HD1 LEU 4 -9.730 1.345 -1.417 32 HD21 LEU 4 3HD2 LEU 4 -7.647 2.536 -3.032 33 HD22 LEU 4 1HD2 LEU 4 -6.235 1.519 -2.762 34 HD23 LEU 4 2HD2 LEU 4 -7.204 2.064 -1.393 35 H GLU 5 H GLU 5 -6.652 -2.008 0.542 36 HA GLU 5 HA GLU 5 -4.153 -0.820 1.350 37 HB2 GLU 5 2HB GLU 5 -4.734 -1.716 3.474 38 HB3 GLU 5 1HB GLU 5 -6.275 -1.396 2.693 39 HG2 GLU 5 2HG GLU 5 -5.057 -4.112 2.337 40 HG3 GLU 5 1HG GLU 5 -5.811 -3.729 3.880 41 H LYS 6 H LYS 6 -5.033 -4.006 0.118 42 HA LYS 6 HA LYS 6 -2.759 -5.463 1.005 43 HB2 LYS 6 2HB LYS 6 -5.057 -5.955 -0.427 44 HB3 LYS 6 1HB LYS 6 -3.808 -6.133 -1.663 45 HG2 LYS 6 2HG LYS 6 -2.663 -7.497 0.414 46 HG3 LYS 6 1HG LYS 6 -4.375 -7.817 0.705 47 HD2 LYS 6 2HD LYS 6 -4.636 -8.999 -1.259 48 HD3 LYS 6 1HD LYS 6 -3.375 -8.092 -2.095 49 HE2 LYS 6 2HE LYS 6 -2.661 -10.440 -1.641 50 HE3 LYS 6 1HE LYS 6 -1.637 -9.290 -0.758 51 HZ1 LYS 6 3HZ LYS 6 -4.116 -10.399 0.431 52 HZ2 LYS 6 1HZ LYS 6 -2.802 -9.670 1.222 53 HZ3 LYS 6 2HZ LYS 6 -2.635 -11.218 0.554 54 H LEU 7 H LEU 7 -3.238 -3.625 -2.027 55 HA LEU 7 HA LEU 7 -0.648 -4.233 -3.092 56 HB2 LEU 7 2HB LEU 7 -1.280 -2.757 -4.775 57 HB3 LEU 7 1HB LEU 7 -2.861 -3.099 -4.079 58 HG LEU 7 HG LEU 7 -2.321 -1.040 -2.523 59 HD11 LEU 7 1HD1 LEU 7 -0.302 -0.099 -2.950 60 HD12 LEU 7 2HD1 LEU 7 -1.001 0.486 -4.460 61 HD13 LEU 7 3HD1 LEU 7 -0.106 -1.034 -4.432 62 HD21 LEU 7 3HD2 LEU 7 -4.053 -0.337 -3.806 63 HD22 LEU 7 1HD2 LEU 7 -3.503 -1.316 -5.167 64 HD23 LEU 7 2HD2 LEU 7 -2.859 0.307 -4.935 65 H MET 8 H MET 8 -1.652 -2.272 -0.439 66 HA MET 8 HA MET 8 0.604 -0.393 -0.585 67 HB2 MET 8 2HB MET 8 -0.867 0.728 0.744 68 HB3 MET 8 1HB MET 8 -1.906 -0.687 0.799 69 HG2 MET 8 2HG MET 8 -0.645 -1.561 2.722 70 HG3 MET 8 1HG MET 8 0.443 -0.175 2.653 71 HE1 MET 8 3HE MET 8 -1.540 -1.304 5.097 72 HE2 MET 8 1HE MET 8 -2.697 -1.719 3.824 73 HE3 MET 8 2HE MET 8 -3.150 -0.592 5.101 74 H LYS 9 H LYS 9 -0.320 -3.153 1.543 75 HA LYS 9 HA LYS 9 2.188 -3.246 2.940 76 HB2 LYS 9 2HB LYS 9 -0.209 -4.423 3.272 77 HB3 LYS 9 1HB LYS 9 0.582 -5.722 2.386 78 HG2 LYS 9 2HG LYS 9 0.830 -5.967 4.859 79 HG3 LYS 9 1HG LYS 9 2.387 -5.797 4.046 80 HD2 LYS 9 2HD LYS 9 2.577 -3.504 4.694 81 HD3 LYS 9 1HD LYS 9 0.899 -3.444 5.229 82 HE2 LYS 9 2HE LYS 9 2.507 -5.550 6.559 83 HE3 LYS 9 1HE LYS 9 3.026 -3.893 6.924 84 HZ1 LYS 9 3HZ LYS 9 1.317 -4.001 8.380 85 HZ2 LYS 9 1HZ LYS 9 0.513 -5.232 7.535 86 HZ3 LYS 9 2HZ LYS 9 0.375 -3.620 7.027 87 H ALA 10 H ALA 10 0.944 -4.766 0.027 88 HA ALA 10 HA ALA 10 3.049 -6.475 -0.786 89 HB1 ALA 10 1HB ALA 10 2.326 -4.897 -3.012 90 HB2 ALA 10 2HB ALA 10 0.905 -4.864 -1.973 91 HB3 ALA 10 3HB ALA 10 1.552 -6.407 -2.538 92 H PHE 11 H PHE 11 2.437 -3.217 -1.808 93 HA PHE 11 HA PHE 11 4.845 -2.648 -3.047 94 HB2 PHE 11 2HB PHE 11 2.760 -1.373 -3.209 95 HB3 PHE 11 1HB PHE 11 2.964 -0.859 -1.530 96 HD1 PHE 11 1HD PHE 11 4.906 -1.125 -4.671 97 HD2 PHE 11 2HD PHE 11 4.121 0.994 -1.048 98 HE1 PHE 11 1HE PHE 11 6.519 0.669 -5.388 99 HE2 PHE 11 2HE PHE 11 5.713 2.807 -1.733 100 HZ PHE 11 HZ PHE 11 6.919 2.631 -3.905 101 H GLU 12 H GLU 12 3.846 -1.447 0.148 102 HA GLU 12 HA GLU 12 6.321 -0.300 0.698 103 HB2 GLU 12 2HB GLU 12 3.913 -1.000 2.127 104 HB3 GLU 12 1HB GLU 12 5.301 -1.347 3.162 105 HG2 GLU 12 2HG GLU 12 6.182 0.934 2.688 106 HG3 GLU 12 1HG GLU 12 4.737 1.278 1.742 107 H SER 13 H SER 13 5.239 -3.670 1.190 108 HA SER 13 HA SER 13 7.633 -4.715 2.429 109 HB2 SER 13 2HB SER 13 5.458 -5.908 0.664 110 HB3 SER 13 1HB SER 13 6.691 -6.883 1.450 111 HG SER 13 HG SER 13 4.557 -5.427 2.533 112 H LEU 14 H LEU 14 6.888 -3.664 -0.754 113 HA LEU 14 HA LEU 14 9.182 -5.034 -2.019 114 HB2 LEU 14 2HB LEU 14 7.405 -5.170 -3.491 115 HB3 LEU 14 1HB LEU 14 6.581 -3.820 -2.746 116 HG LEU 14 HG LEU 14 7.184 -3.435 -5.134 117 HD11 LEU 14 1HD1 LEU 14 7.507 -1.211 -4.764 118 HD12 LEU 14 2HD1 LEU 14 8.789 -1.475 -3.588 119 HD13 LEU 14 3HD1 LEU 14 7.107 -1.704 -3.123 120 HD21 LEU 14 3HD2 LEU 14 9.397 -4.622 -5.091 121 HD22 LEU 14 1HD2 LEU 14 10.045 -3.291 -4.137 122 HD23 LEU 14 2HD2 LEU 14 9.480 -3.004 -5.778 123 H LYS 15 H LYS 15 7.972 -1.885 -1.068 124 HA LYS 15 HA LYS 15 9.963 -0.146 -2.077 125 HB2 LYS 15 2HB LYS 15 8.283 0.978 -0.980 126 HB3 LYS 15 1HB LYS 15 7.881 -0.404 -0.016 127 HG2 LYS 15 2HG LYS 15 8.670 0.781 1.702 128 HG3 LYS 15 1HG LYS 15 10.259 0.358 1.079 129 HD2 LYS 15 2HD LYS 15 8.975 2.709 -0.206 130 HD3 LYS 15 1HD LYS 15 9.448 2.934 1.479 131 HE2 LYS 15 2HE LYS 15 11.347 1.779 -0.582 132 HE3 LYS 15 1HE LYS 15 11.241 3.520 -0.261 133 HZ1 LYS 15 3HZ LYS 15 12.839 2.790 1.240 134 HZ2 LYS 15 1HZ LYS 15 12.027 1.346 1.585 135 HZ3 LYS 15 2HZ LYS 15 11.435 2.815 2.190 136 H SER 16 H SER 16 9.633 -2.113 0.740 137 HA SER 16 HA SER 16 11.755 -1.856 2.406 138 HB2 SER 16 2HB SER 16 10.376 -4.181 1.105 139 HB3 SER 16 1HB SER 16 11.700 -4.512 2.221 140 HG SER 16 HG SER 16 9.293 -3.056 2.699 141 H PHE 17 H PHE 17 11.991 -3.736 -0.614 142 HA PHE 17 HA PHE 17 14.955 -3.584 -0.444 143 HB2 PHE 17 2HB PHE 17 14.766 -5.552 -1.970 144 HB3 PHE 17 1HB PHE 17 13.984 -5.795 -0.419 145 HD1 PHE 17 1HD PHE 17 13.218 -4.561 -3.874 146 HD2 PHE 17 2HD PHE 17 11.834 -6.641 -0.385 147 HE1 PHE 17 1HE PHE 17 11.111 -5.095 -5.031 148 HE2 PHE 17 2HE PHE 17 9.710 -7.170 -1.541 149 HZ PHE 17 HZ PHE 17 9.360 -6.429 -3.890 150 HN1 NH2 18 1H PHE 17 12.934 -1.518 -1.725 151 HN2 NH2 18 2H PHE 17 13.566 -1.300 -3.284 Start of MODEL 20 1 H1 MET 1 1HT MET 1 -5.951 5.857 5.607 2 H2 MET 1 2HT MET 1 -6.576 7.431 5.645 3 H3 MET 1 3HT MET 1 -5.107 7.119 4.858 4 HA MET 1 HA MET 1 -7.832 6.295 4.014 5 HB2 MET 1 2HB MET 1 -5.592 8.019 2.903 6 HB3 MET 1 1HB MET 1 -7.021 7.566 1.973 7 HG2 MET 1 2HG MET 1 -8.479 8.748 3.446 8 HG3 MET 1 1HG MET 1 -7.214 8.937 4.662 9 HE1 MET 1 3HE MET 1 -7.512 10.978 0.574 10 HE2 MET 1 1HE MET 1 -8.928 10.531 1.537 11 HE3 MET 1 2HE MET 1 -7.824 9.286 0.955 12 H ALA 2 H ALA 2 -7.872 4.281 3.086 13 HA ALA 2 HA ALA 2 -5.486 3.346 1.557 14 HB1 ALA 2 1HB ALA 2 -4.942 1.993 3.290 15 HB2 ALA 2 2HB ALA 2 -6.443 1.115 2.990 16 HB3 ALA 2 3HB ALA 2 -6.409 2.434 4.161 17 H THR 3 H THR 3 -6.323 2.865 -0.428 18 HA THR 3 HA THR 3 -9.144 2.035 -0.722 19 HB THR 3 HB THR 3 -8.086 2.023 -3.220 20 HG1 THR 3 1HG THR 3 -6.338 3.339 -3.351 21 HG21 THR 3 3HG2 THR 3 -8.949 4.208 -3.471 22 HG22 THR 3 1HG2 THR 3 -8.519 4.660 -1.820 23 HG23 THR 3 2HG2 THR 3 -9.853 3.546 -2.111 24 H LEU 4 H LEU 4 -6.108 0.836 -2.197 25 HA LEU 4 HA LEU 4 -7.128 -1.948 -1.874 26 HB2 LEU 4 2HB LEU 4 -5.709 -0.450 -3.902 27 HB3 LEU 4 1HB LEU 4 -4.727 -1.825 -3.399 28 HG LEU 4 HG LEU 4 -6.801 -3.276 -3.679 29 HD11 LEU 4 1HD1 LEU 4 -8.632 -1.861 -3.721 30 HD12 LEU 4 2HD1 LEU 4 -8.375 -2.101 -5.448 31 HD13 LEU 4 3HD1 LEU 4 -7.798 -0.628 -4.664 32 HD21 LEU 4 3HD2 LEU 4 -6.145 -1.959 -6.300 33 HD22 LEU 4 1HD2 LEU 4 -6.301 -3.676 -5.920 34 HD23 LEU 4 2HD2 LEU 4 -4.864 -2.786 -5.410 35 H GLU 5 H GLU 5 -6.490 -1.230 0.489 36 HA GLU 5 HA GLU 5 -4.068 -0.794 1.616 37 HB2 GLU 5 2HB GLU 5 -4.861 -2.600 3.367 38 HB3 GLU 5 1HB GLU 5 -5.803 -1.137 3.119 39 HG2 GLU 5 2HG GLU 5 -7.498 -2.700 2.961 40 HG3 GLU 5 1HG GLU 5 -7.011 -2.669 1.273 41 H LYS 6 H LYS 6 -4.957 -4.026 0.300 42 HA LYS 6 HA LYS 6 -2.542 -5.292 1.206 43 HB2 LYS 6 2HB LYS 6 -4.912 -6.050 -0.036 44 HB3 LYS 6 1HB LYS 6 -3.693 -6.357 -1.275 45 HG2 LYS 6 2HG LYS 6 -2.571 -7.927 0.011 46 HG3 LYS 6 1HG LYS 6 -3.131 -7.236 1.531 47 HD2 LYS 6 2HD LYS 6 -4.915 -8.701 -0.441 48 HD3 LYS 6 1HD LYS 6 -4.205 -9.447 0.989 49 HE2 LYS 6 2HE LYS 6 -6.286 -7.234 0.871 50 HE3 LYS 6 1HE LYS 6 -6.396 -8.801 1.692 51 HZ1 LYS 6 3HZ LYS 6 -4.868 -6.400 2.470 52 HZ2 LYS 6 1HZ LYS 6 -4.289 -7.926 2.944 53 HZ3 LYS 6 2HZ LYS 6 -5.829 -7.413 3.428 54 H LEU 7 H LEU 7 -3.358 -3.763 -1.925 55 HA LEU 7 HA LEU 7 -0.870 -4.330 -3.202 56 HB2 LEU 7 2HB LEU 7 -1.926 -3.177 -4.855 57 HB3 LEU 7 1HB LEU 7 -3.254 -2.921 -3.730 58 HG LEU 7 HG LEU 7 -1.868 -0.897 -2.876 59 HD11 LEU 7 1HD1 LEU 7 0.008 -0.290 -3.980 60 HD12 LEU 7 2HD1 LEU 7 -0.734 -0.553 -5.558 61 HD13 LEU 7 3HD1 LEU 7 -0.017 -1.907 -4.684 62 HD21 LEU 7 3HD2 LEU 7 -2.600 -0.070 -5.537 63 HD22 LEU 7 1HD2 LEU 7 -3.423 0.244 -4.013 64 HD23 LEU 7 2HD2 LEU 7 -3.789 -1.221 -4.924 65 H MET 8 H MET 8 -1.686 -2.186 -0.584 66 HA MET 8 HA MET 8 0.670 -0.458 -0.922 67 HB2 MET 8 2HB MET 8 -1.479 -0.847 1.185 68 HB3 MET 8 1HB MET 8 -0.142 0.272 1.424 69 HG2 MET 8 2HG MET 8 -2.123 0.353 -0.877 70 HG3 MET 8 1HG MET 8 -2.099 1.448 0.505 71 HE1 MET 8 3HE MET 8 -0.194 2.594 1.300 72 HE2 MET 8 1HE MET 8 0.832 3.594 0.264 73 HE3 MET 8 2HE MET 8 1.368 1.989 0.748 74 H LYS 9 H LYS 9 -0.342 -2.914 1.533 75 HA LYS 9 HA LYS 9 2.194 -3.029 2.841 76 HB2 LYS 9 2HB LYS 9 0.148 -4.049 3.768 77 HB3 LYS 9 1HB LYS 9 0.068 -5.164 2.403 78 HG2 LYS 9 2HG LYS 9 1.060 -6.158 4.510 79 HG3 LYS 9 1HG LYS 9 2.101 -6.272 3.090 80 HD2 LYS 9 2HD LYS 9 3.476 -4.452 3.835 81 HD3 LYS 9 1HD LYS 9 2.302 -3.990 5.069 82 HE2 LYS 9 2HE LYS 9 4.065 -5.173 6.217 83 HE3 LYS 9 1HE LYS 9 2.693 -6.291 6.124 84 HZ1 LYS 9 3HZ LYS 9 4.984 -7.123 5.360 85 HZ2 LYS 9 1HZ LYS 9 4.722 -6.197 3.964 86 HZ3 LYS 9 2HZ LYS 9 3.645 -7.449 4.370 87 H ALA 10 H ALA 10 0.838 -4.831 0.128 88 HA ALA 10 HA ALA 10 2.885 -6.622 -0.591 89 HB1 ALA 10 1HB ALA 10 2.219 -5.804 -2.984 90 HB2 ALA 10 2HB ALA 10 1.137 -4.685 -2.159 91 HB3 ALA 10 3HB ALA 10 0.906 -6.424 -1.978 92 H PHE 11 H PHE 11 2.391 -3.405 -1.794 93 HA PHE 11 HA PHE 11 4.867 -3.116 -3.078 94 HB2 PHE 11 2HB PHE 11 2.736 -1.863 -3.417 95 HB3 PHE 11 1HB PHE 11 3.115 -0.983 -1.927 96 HD1 PHE 11 2HD PHE 11 4.414 -1.958 -5.192 97 HD2 PHE 11 1HD PHE 11 4.793 0.563 -1.774 98 HE1 PHE 11 2HE PHE 11 6.080 -0.548 -6.449 99 HE2 PHE 11 1HE PHE 11 6.477 1.991 -2.987 100 HZ PHE 11 HZ PHE 11 7.114 1.419 -5.324 101 H GLU 12 H GLU 12 3.730 -1.572 -0.102 102 HA GLU 12 HA GLU 12 6.110 -0.278 0.421 103 HB2 GLU 12 2HB GLU 12 3.850 -1.404 2.057 104 HB3 GLU 12 1HB GLU 12 5.235 -0.737 2.915 105 HG2 GLU 12 2HG GLU 12 3.915 0.818 0.702 106 HG3 GLU 12 1HG GLU 12 3.255 0.845 2.335 107 H SER 13 H SER 13 5.144 -3.629 1.012 108 HA SER 13 HA SER 13 7.358 -4.527 2.554 109 HB2 SER 13 2HB SER 13 5.567 -5.831 0.478 110 HB3 SER 13 1HB SER 13 6.724 -6.754 1.436 111 HG SER 13 HG SER 13 4.420 -5.352 2.205 112 H LEU 14 H LEU 14 6.978 -3.909 -0.912 113 HA LEU 14 HA LEU 14 9.557 -4.971 -1.745 114 HB2 LEU 14 2HB LEU 14 7.661 -2.926 -2.927 115 HB3 LEU 14 1HB LEU 14 9.046 -3.593 -3.782 116 HG LEU 14 HG LEU 14 7.271 -5.634 -2.624 117 HD11 LEU 14 1HD1 LEU 14 6.189 -3.363 -4.058 118 HD12 LEU 14 2HD1 LEU 14 5.340 -4.721 -3.312 119 HD13 LEU 14 3HD1 LEU 14 5.939 -4.853 -4.964 120 HD21 LEU 14 3HD2 LEU 14 8.120 -6.814 -4.379 121 HD22 LEU 14 1HD2 LEU 14 9.209 -5.447 -4.622 122 HD23 LEU 14 2HD2 LEU 14 7.703 -5.545 -5.530 123 H LYS 15 H LYS 15 8.207 -1.895 -0.869 124 HA LYS 15 HA LYS 15 10.414 -0.160 -1.181 125 HB2 LYS 15 2HB LYS 15 8.495 0.938 -0.572 126 HB3 LYS 15 1HB LYS 15 7.812 -0.516 0.100 127 HG2 LYS 15 2HG LYS 15 7.952 0.634 2.031 128 HG3 LYS 15 1HG LYS 15 9.606 0.043 2.016 129 HD2 LYS 15 2HD LYS 15 10.427 2.144 1.823 130 HD3 LYS 15 1HD LYS 15 9.377 2.474 0.447 131 HE2 LYS 15 2HE LYS 15 9.004 3.966 2.506 132 HE3 LYS 15 1HE LYS 15 7.562 3.156 1.875 133 HZ1 LYS 15 3HZ LYS 15 9.158 1.674 3.822 134 HZ2 LYS 15 1HZ LYS 15 7.471 1.724 3.613 135 HZ3 LYS 15 2HZ LYS 15 8.268 2.992 4.412 136 H SER 16 H SER 16 9.281 -2.250 1.367 137 HA SER 16 HA SER 16 11.252 -1.936 3.381 138 HB2 SER 16 2HB SER 16 9.096 -3.733 2.611 139 HB3 SER 16 1HB SER 16 10.406 -4.618 3.377 140 HG SER 16 HG SER 16 9.242 -3.917 5.057 141 H PHE 17 H PHE 17 11.068 -4.815 1.262 142 HA PHE 17 HA PHE 17 13.966 -5.245 1.609 143 HB2 PHE 17 2HB PHE 17 13.404 -7.385 0.388 144 HB3 PHE 17 1HB PHE 17 12.550 -7.152 1.896 145 HD1 PHE 17 2HD PHE 17 12.143 -6.469 -1.781 146 HD2 PHE 17 1HD PHE 17 10.258 -7.541 1.931 147 HE1 PHE 17 2HE PHE 17 9.980 -6.764 -2.958 148 HE2 PHE 17 1HE PHE 17 8.096 -7.846 0.746 149 HZ PHE 17 HZ PHE 17 7.965 -7.472 -1.698 150 HN1 NH2 18 1H PHE 17 13.152 -2.935 -0.126 151 HN2 NH2 18 2H PHE 17 13.797 -3.268 -1.658
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