NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
538865 | 2ld0 | 17642 | 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 -14.940 -3.267 1.884 2 H2 MET 1 2HT MET 1 -15.632 -2.864 3.383 3 H3 MET 1 3HT MET 1 -15.125 -4.457 3.079 4 HA MET 1 HA MET 1 -13.583 -3.112 4.522 5 HB2 MET 1 2HB MET 1 -11.638 -4.053 3.271 6 HB3 MET 1 1HB MET 1 -12.983 -5.189 3.363 7 HG2 MET 1 2HG MET 1 -12.958 -3.353 1.020 8 HG3 MET 1 1HG MET 1 -11.725 -4.613 1.046 9 HE1 MET 1 3HE MET 1 -14.740 -5.288 -1.334 10 HE2 MET 1 1HE MET 1 -13.886 -3.841 -0.781 11 HE3 MET 1 2HE MET 1 -15.528 -4.164 -0.231 12 H ALA 2 H ALA 2 -11.868 -1.498 4.441 13 HA ALA 2 HA ALA 2 -11.802 0.287 2.062 14 HB1 ALA 2 1HB ALA 2 -12.709 2.108 3.179 15 HB2 ALA 2 2HB ALA 2 -12.196 1.521 4.762 16 HB3 ALA 2 3HB ALA 2 -13.598 0.804 3.966 17 H THR 3 H THR 3 -9.571 -0.366 1.875 18 HA THR 3 HA THR 3 -7.713 1.187 3.492 19 HB THR 3 HB THR 3 -8.247 -0.667 5.024 20 HG1 THR 3 1HG THR 3 -6.197 -0.232 5.343 21 HG21 THR 3 3HG2 THR 3 -8.978 -2.328 3.403 22 HG22 THR 3 1HG2 THR 3 -7.642 -2.994 4.342 23 HG23 THR 3 2HG2 THR 3 -7.360 -2.404 2.703 24 H LEU 4 H LEU 4 -8.274 0.944 0.696 25 HA LEU 4 HA LEU 4 -6.470 -0.781 -0.678 26 HB2 LEU 4 2HB LEU 4 -6.931 0.818 -2.551 27 HB3 LEU 4 1HB LEU 4 -8.387 0.276 -1.725 28 HG LEU 4 HG LEU 4 -7.801 2.498 -0.271 29 HD11 LEU 4 1HD1 LEU 4 -7.289 3.467 -3.052 30 HD12 LEU 4 2HD1 LEU 4 -5.933 2.782 -2.157 31 HD13 LEU 4 3HD1 LEU 4 -6.803 4.175 -1.511 32 HD21 LEU 4 3HD2 LEU 4 -9.467 3.643 -1.849 33 HD22 LEU 4 1HD2 LEU 4 -9.989 2.116 -1.137 34 HD23 LEU 4 2HD2 LEU 4 -9.417 2.161 -2.804 35 H GLU 5 H GLU 5 -6.124 2.672 0.227 36 HA GLU 5 HA GLU 5 -3.492 2.996 -0.809 37 HB2 GLU 5 2HB GLU 5 -5.287 4.669 0.153 38 HB3 GLU 5 1HB GLU 5 -4.475 4.362 1.688 39 HG2 GLU 5 2HG GLU 5 -2.913 5.875 1.107 40 HG3 GLU 5 1HG GLU 5 -2.417 4.799 -0.199 41 H LYS 6 H LYS 6 -4.680 1.840 2.313 42 HA LYS 6 HA LYS 6 -2.141 1.633 3.621 43 HB2 LYS 6 2HB LYS 6 -4.855 1.149 4.148 44 HB3 LYS 6 1HB LYS 6 -4.088 -0.430 4.310 45 HG2 LYS 6 2HG LYS 6 -2.536 1.728 5.554 46 HG3 LYS 6 1HG LYS 6 -4.139 1.535 6.263 47 HD2 LYS 6 2HD LYS 6 -3.173 -1.085 5.908 48 HD3 LYS 6 1HD LYS 6 -1.805 -0.167 6.538 49 HE2 LYS 6 2HE LYS 6 -3.067 0.552 8.465 50 HE3 LYS 6 1HE LYS 6 -4.574 -0.097 7.785 51 HZ1 LYS 6 3HZ LYS 6 -3.690 -1.718 9.281 52 HZ2 LYS 6 1HZ LYS 6 -2.155 -1.636 8.564 53 HZ3 LYS 6 2HZ LYS 6 -3.460 -2.297 7.701 54 H LEU 7 H LEU 7 -3.522 -0.090 0.980 55 HA LEU 7 HA LEU 7 -1.830 -2.470 1.450 56 HB2 LEU 7 2HB LEU 7 -3.488 -3.565 0.327 57 HB3 LEU 7 1HB LEU 7 -4.421 -2.100 0.606 58 HG LEU 7 HG LEU 7 -3.288 -1.278 -1.613 59 HD11 LEU 7 1HD1 LEU 7 -3.361 -4.130 -2.423 60 HD12 LEU 7 2HD1 LEU 7 -1.979 -3.645 -1.441 61 HD13 LEU 7 3HD1 LEU 7 -2.301 -2.831 -2.972 62 HD21 LEU 7 3HD2 LEU 7 -5.156 -3.263 -2.529 63 HD22 LEU 7 1HD2 LEU 7 -5.412 -1.530 -2.322 64 HD23 LEU 7 2HD2 LEU 7 -5.712 -2.632 -0.978 65 H MET 8 H MET 8 -2.131 0.359 -0.582 66 HA MET 8 HA MET 8 -0.166 -0.570 -2.548 67 HB2 MET 8 2HB MET 8 -2.313 1.119 -2.574 68 HB3 MET 8 1HB MET 8 -0.985 2.270 -2.422 69 HG2 MET 8 2HG MET 8 0.060 1.470 -4.420 70 HG3 MET 8 1HG MET 8 -0.995 0.059 -4.487 71 HE1 MET 8 3HE MET 8 -1.581 0.069 -6.448 72 HE2 MET 8 1HE MET 8 -2.304 1.311 -7.481 73 HE3 MET 8 2HE MET 8 -3.321 0.347 -6.412 74 H LYS 9 H LYS 9 -0.365 1.908 0.017 75 HA LYS 9 HA LYS 9 2.166 3.106 -0.276 76 HB2 LYS 9 2HB LYS 9 0.035 3.006 1.591 77 HB3 LYS 9 1HB LYS 9 1.504 2.674 2.508 78 HG2 LYS 9 2HG LYS 9 1.283 5.047 2.511 79 HG3 LYS 9 1HG LYS 9 2.530 4.694 1.316 80 HD2 LYS 9 2HD LYS 9 0.139 4.556 -0.129 81 HD3 LYS 9 1HD LYS 9 -0.080 5.940 0.943 82 HE2 LYS 9 2HE LYS 9 2.280 6.680 0.183 83 HE3 LYS 9 1HE LYS 9 2.075 5.508 -1.134 84 HZ1 LYS 9 3HZ LYS 9 -0.149 6.554 -1.525 85 HZ2 LYS 9 1HZ LYS 9 1.173 7.548 -1.898 86 HZ3 LYS 9 2HZ LYS 9 0.307 7.793 -0.456 87 H ALA 10 H ALA 10 1.339 -0.072 0.939 88 HA ALA 10 HA ALA 10 3.876 -0.578 2.255 89 HB1 ALA 10 1HB ALA 10 1.599 -1.630 2.700 90 HB2 ALA 10 2HB ALA 10 2.938 -2.770 2.563 91 HB3 ALA 10 3HB ALA 10 1.829 -2.545 1.211 92 H PHE 11 H PHE 11 2.592 -0.976 -0.997 93 HA PHE 11 HA PHE 11 4.751 -2.752 -1.862 94 HB2 PHE 11 2HB PHE 11 2.660 -1.159 -3.376 95 HB3 PHE 11 1HB PHE 11 3.619 -2.479 -4.039 96 HD1 PHE 11 2HD PHE 11 3.268 -3.718 -0.926 97 HD2 PHE 11 1HD PHE 11 0.753 -2.679 -4.253 98 HE1 PHE 11 2HE PHE 11 1.559 -5.328 -0.138 99 HE2 PHE 11 1HE PHE 11 -0.952 -4.293 -3.464 100 HZ PHE 11 HZ PHE 11 -0.551 -5.619 -1.408 101 H GLU 12 H GLU 12 4.589 0.529 -1.202 102 HA GLU 12 HA GLU 12 6.870 1.079 -3.075 103 HB2 GLU 12 2HB GLU 12 4.208 2.210 -2.923 104 HB3 GLU 12 1HB GLU 12 5.418 3.461 -2.636 105 HG2 GLU 12 2HG GLU 12 6.624 2.653 -4.704 106 HG3 GLU 12 1HG GLU 12 5.241 1.607 -5.026 107 H SER 13 H SER 13 5.180 2.003 -0.087 108 HA SER 13 HA SER 13 7.415 3.667 0.808 109 HB2 SER 13 2HB SER 13 4.785 3.843 1.136 110 HB3 SER 13 1HB SER 13 5.130 2.848 2.548 111 HG SER 13 HG SER 13 6.746 4.459 3.082 112 H LEU 14 H LEU 14 6.333 0.394 1.247 113 HA LEU 14 HA LEU 14 7.445 -0.240 3.775 114 HB2 LEU 14 2HB LEU 14 5.995 -1.706 2.430 115 HB3 LEU 14 1HB LEU 14 7.277 -1.889 1.233 116 HG LEU 14 HG LEU 14 8.733 -2.781 3.136 117 HD11 LEU 14 1HD1 LEU 14 7.832 -3.217 5.207 118 HD12 LEU 14 2HD1 LEU 14 6.216 -3.498 4.560 119 HD13 LEU 14 3HD1 LEU 14 6.809 -1.850 4.769 120 HD21 LEU 14 3HD2 LEU 14 8.025 -4.438 1.655 121 HD22 LEU 14 1HD2 LEU 14 6.318 -4.147 1.988 122 HD23 LEU 14 2HD2 LEU 14 7.313 -5.006 3.165 123 H LYS 15 H LYS 15 9.011 -1.081 0.662 124 HA LYS 15 HA LYS 15 11.655 -0.493 1.957 125 HB2 LYS 15 2HB LYS 15 10.896 -2.922 1.541 126 HB3 LYS 15 1HB LYS 15 11.117 -2.567 -0.173 127 HG2 LYS 15 2HG LYS 15 13.464 -1.663 0.635 128 HG3 LYS 15 1HG LYS 15 13.168 -2.730 2.008 129 HD2 LYS 15 2HD LYS 15 12.628 -4.544 0.277 130 HD3 LYS 15 1HD LYS 15 13.351 -3.465 -0.916 131 HE2 LYS 15 2HE LYS 15 14.859 -4.113 1.615 132 HE3 LYS 15 1HE LYS 15 14.895 -5.237 0.241 133 HZ1 LYS 15 3HZ LYS 15 15.447 -2.324 0.043 134 HZ2 LYS 15 1HZ LYS 15 15.587 -3.469 -1.201 135 HZ3 LYS 15 2HZ LYS 15 16.651 -3.521 0.123 136 H SER 16 H SER 16 9.671 -0.295 -0.950 137 HA SER 16 HA SER 16 11.668 0.570 -2.794 138 HB2 SER 16 2HB SER 16 8.732 0.500 -2.534 139 HB3 SER 16 1HB SER 16 9.336 1.747 -3.620 140 HG SER 16 HG SER 16 10.581 0.068 -4.636 141 H PHE 17 H PHE 17 10.288 2.190 -0.090 142 HA PHE 17 HA PHE 17 10.193 4.887 -0.885 143 HB2 PHE 17 2HB PHE 17 10.441 5.341 1.485 144 HB3 PHE 17 1HB PHE 17 9.526 3.846 1.313 145 HD1 PHE 17 1HD PHE 17 12.907 5.236 2.015 146 HD2 PHE 17 2HD PHE 17 10.369 1.773 2.153 147 HE1 PHE 17 1HE PHE 17 14.602 4.049 3.380 148 HE2 PHE 17 2HE PHE 17 12.066 0.586 3.519 149 HZ PHE 17 HZ PHE 17 14.181 1.723 4.132 150 HN1 NH2 18 2H PHE 17 14.202 4.078 -0.584 151 HN2 NH2 18 1H PHE 17 13.054 2.878 -0.229 Start of MODEL 2 1 H1 MET 1 1HT MET 1 -11.975 2.097 7.824 2 H2 MET 1 2HT MET 1 -13.068 0.798 7.805 3 H3 MET 1 3HT MET 1 -13.513 2.275 8.517 4 HA MET 1 HA MET 1 -14.591 2.259 6.430 5 HB2 MET 1 2HB MET 1 -12.139 3.888 6.879 6 HB3 MET 1 1HB MET 1 -12.858 3.982 5.271 7 HG2 MET 1 2HG MET 1 -15.101 4.226 6.715 8 HG3 MET 1 1HG MET 1 -13.961 4.869 7.897 9 HE1 MET 1 3HE MET 1 -13.524 7.771 7.715 10 HE2 MET 1 1HE MET 1 -14.913 6.759 8.135 11 HE3 MET 1 2HE MET 1 -15.111 8.123 7.037 12 H ALA 2 H ALA 2 -11.117 2.194 5.561 13 HA ALA 2 HA ALA 2 -11.412 -0.233 3.950 14 HB1 ALA 2 1HB ALA 2 -12.558 1.588 2.645 15 HB2 ALA 2 2HB ALA 2 -11.183 0.883 1.796 16 HB3 ALA 2 3HB ALA 2 -11.021 2.451 2.588 17 H THR 3 H THR 3 -9.396 -1.164 3.805 18 HA THR 3 HA THR 3 -7.029 0.533 4.494 19 HB THR 3 HB THR 3 -7.354 -2.483 4.535 20 HG1 THR 3 1HG THR 3 -7.740 -2.172 6.758 21 HG21 THR 3 3HG2 THR 3 -5.321 -0.539 5.629 22 HG22 THR 3 1HG2 THR 3 -5.048 -1.931 4.581 23 HG23 THR 3 2HG2 THR 3 -5.483 -2.172 6.274 24 H LEU 4 H LEU 4 -7.997 0.650 1.828 25 HA LEU 4 HA LEU 4 -6.507 -1.212 0.154 26 HB2 LEU 4 2HB LEU 4 -8.127 1.306 -0.280 27 HB3 LEU 4 1HB LEU 4 -7.334 0.467 -1.615 28 HG LEU 4 HG LEU 4 -9.079 -1.076 0.284 29 HD11 LEU 4 1HD1 LEU 4 -9.967 0.702 -1.996 30 HD12 LEU 4 2HD1 LEU 4 -10.564 0.687 -0.336 31 HD13 LEU 4 3HD1 LEU 4 -10.940 -0.652 -1.421 32 HD21 LEU 4 3HD2 LEU 4 -7.555 -2.061 -1.559 33 HD22 LEU 4 1HD2 LEU 4 -8.719 -1.386 -2.700 34 HD23 LEU 4 2HD2 LEU 4 -9.235 -2.600 -1.529 35 H GLU 5 H GLU 5 -6.275 2.328 0.746 36 HA GLU 5 HA GLU 5 -3.855 2.743 -0.672 37 HB2 GLU 5 2HB GLU 5 -5.537 4.092 1.310 38 HB3 GLU 5 1HB GLU 5 -3.830 4.489 1.513 39 HG2 GLU 5 2HG GLU 5 -4.634 6.094 -0.040 40 HG3 GLU 5 1HG GLU 5 -3.800 4.896 -1.029 41 H LYS 6 H LYS 6 -4.447 1.599 2.616 42 HA LYS 6 HA LYS 6 -1.728 1.654 3.527 43 HB2 LYS 6 2HB LYS 6 -4.342 0.666 4.340 44 HB3 LYS 6 1HB LYS 6 -3.084 -0.505 4.732 45 HG2 LYS 6 2HG LYS 6 -1.901 1.038 6.077 46 HG3 LYS 6 1HG LYS 6 -2.755 2.421 5.390 47 HD2 LYS 6 2HD LYS 6 -4.891 1.340 6.377 48 HD3 LYS 6 1HD LYS 6 -3.783 0.367 7.346 49 HE2 LYS 6 2HE LYS 6 -2.673 2.649 7.964 50 HE3 LYS 6 1HE LYS 6 -4.202 3.353 7.401 51 HZ1 LYS 6 3HZ LYS 6 -4.224 2.727 9.789 52 HZ2 LYS 6 1HZ LYS 6 -4.017 1.106 9.335 53 HZ3 LYS 6 2HZ LYS 6 -5.421 1.943 8.872 54 H LEU 7 H LEU 7 -3.343 -0.255 1.170 55 HA LEU 7 HA LEU 7 -1.436 -2.497 1.406 56 HB2 LEU 7 2HB LEU 7 -3.128 -3.705 0.451 57 HB3 LEU 7 1HB LEU 7 -4.121 -2.330 0.915 58 HG LEU 7 HG LEU 7 -3.358 -1.366 -1.419 59 HD11 LEU 7 1HD1 LEU 7 -2.490 -4.192 -1.467 60 HD12 LEU 7 2HD1 LEU 7 -1.932 -2.825 -2.431 61 HD13 LEU 7 3HD1 LEU 7 -3.413 -3.671 -2.877 62 HD21 LEU 7 3HD2 LEU 7 -5.546 -3.079 -0.540 63 HD22 LEU 7 1HD2 LEU 7 -5.243 -3.253 -2.268 64 HD23 LEU 7 2HD2 LEU 7 -5.591 -1.664 -1.590 65 H MET 8 H MET 8 -2.161 0.294 -0.568 66 HA MET 8 HA MET 8 -0.411 -0.518 -2.771 67 HB2 MET 8 2HB MET 8 -2.625 0.938 -2.677 68 HB3 MET 8 1HB MET 8 -1.490 2.247 -2.346 69 HG2 MET 8 2HG MET 8 -1.490 2.335 -4.653 70 HG3 MET 8 1HG MET 8 -0.202 1.154 -4.416 71 HE1 MET 8 3HE MET 8 -2.821 2.040 -6.489 72 HE2 MET 8 1HE MET 8 -4.007 1.711 -5.220 73 HE3 MET 8 2HE MET 8 -3.988 0.735 -6.687 74 H LYS 9 H LYS 9 -0.469 2.282 -0.531 75 HA LYS 9 HA LYS 9 2.132 3.253 -1.067 76 HB2 LYS 9 2HB LYS 9 0.018 3.531 0.926 77 HB3 LYS 9 1HB LYS 9 1.617 3.724 1.645 78 HG2 LYS 9 2HG LYS 9 1.400 5.876 0.913 79 HG3 LYS 9 1HG LYS 9 1.929 5.189 -0.624 80 HD2 LYS 9 2HD LYS 9 -0.971 4.961 -0.074 81 HD3 LYS 9 1HD LYS 9 -0.380 6.604 -0.319 82 HE2 LYS 9 2HE LYS 9 0.485 4.445 -2.230 83 HE3 LYS 9 1HE LYS 9 -1.116 5.191 -2.416 84 HZ1 LYS 9 3HZ LYS 9 0.032 7.383 -2.195 85 HZ2 LYS 9 1HZ LYS 9 0.413 6.536 -3.614 86 HZ3 LYS 9 2HZ LYS 9 1.515 6.564 -2.321 87 H ALA 10 H ALA 10 1.146 0.429 0.715 88 HA ALA 10 HA ALA 10 3.518 0.142 2.337 89 HB1 ALA 10 1HB ALA 10 2.545 -2.326 2.243 90 HB2 ALA 10 2HB ALA 10 1.181 -1.522 1.467 91 HB3 ALA 10 3HB ALA 10 1.667 -1.056 3.097 92 H PHE 11 H PHE 11 2.451 -1.361 -0.733 93 HA PHE 11 HA PHE 11 4.774 -2.952 -1.164 94 HB2 PHE 11 2HB PHE 11 2.907 -1.635 -3.157 95 HB3 PHE 11 1HB PHE 11 3.884 -3.071 -3.444 96 HD1 PHE 11 2HD PHE 11 3.213 -3.854 -0.301 97 HD2 PHE 11 1HD PHE 11 0.968 -3.107 -3.889 98 HE1 PHE 11 2HE PHE 11 1.363 -5.256 0.563 99 HE2 PHE 11 1HE PHE 11 -0.878 -4.513 -3.025 100 HZ PHE 11 HZ PHE 11 -0.682 -5.589 -0.799 101 H GLU 12 H GLU 12 4.312 0.469 -1.414 102 HA GLU 12 HA GLU 12 6.785 0.736 -3.082 103 HB2 GLU 12 2HB GLU 12 4.186 1.996 -2.988 104 HB3 GLU 12 1HB GLU 12 5.441 3.210 -2.738 105 HG2 GLU 12 2HG GLU 12 6.631 2.138 -4.759 106 HG3 GLU 12 1HG GLU 12 5.089 1.344 -5.084 107 H SER 13 H SER 13 5.185 1.965 -0.139 108 HA SER 13 HA SER 13 7.607 3.432 0.646 109 HB2 SER 13 2HB SER 13 5.111 4.128 0.842 110 HB3 SER 13 1HB SER 13 5.093 3.082 2.259 111 HG SER 13 HG SER 13 6.373 4.440 3.289 112 H LEU 14 H LEU 14 6.134 0.364 1.321 113 HA LEU 14 HA LEU 14 7.589 0.046 3.861 114 HB2 LEU 14 2HB LEU 14 5.178 -0.805 2.966 115 HB3 LEU 14 1HB LEU 14 6.160 -2.220 2.587 116 HG LEU 14 HG LEU 14 6.556 -0.995 5.272 117 HD11 LEU 14 1HD1 LEU 14 4.084 -0.977 4.970 118 HD12 LEU 14 2HD1 LEU 14 4.596 -2.137 6.196 119 HD13 LEU 14 3HD1 LEU 14 4.139 -2.698 4.588 120 HD21 LEU 14 3HD2 LEU 14 6.409 -3.798 4.126 121 HD22 LEU 14 1HD2 LEU 14 6.630 -3.463 5.843 122 HD23 LEU 14 2HD2 LEU 14 7.850 -2.944 4.681 123 H LYS 15 H LYS 15 9.124 0.325 1.323 124 HA LYS 15 HA LYS 15 10.086 -2.208 0.406 125 HB2 LYS 15 2HB LYS 15 10.396 0.439 -0.233 126 HB3 LYS 15 1HB LYS 15 11.971 0.053 0.459 127 HG2 LYS 15 2HG LYS 15 12.518 -1.384 -1.235 128 HG3 LYS 15 1HG LYS 15 10.858 -1.946 -1.433 129 HD2 LYS 15 2HD LYS 15 10.333 -0.298 -2.934 130 HD3 LYS 15 1HD LYS 15 11.371 0.891 -2.149 131 HE2 LYS 15 2HE LYS 15 12.643 -1.451 -3.547 132 HE3 LYS 15 1HE LYS 15 12.080 -0.063 -4.500 133 HZ1 LYS 15 3HZ LYS 15 13.365 1.414 -3.188 134 HZ2 LYS 15 1HZ LYS 15 14.403 0.144 -3.620 135 HZ3 LYS 15 2HZ LYS 15 13.743 0.205 -2.056 136 H SER 16 H SER 16 11.312 0.037 2.854 137 HA SER 16 HA SER 16 12.222 -1.860 4.729 138 HB2 SER 16 2HB SER 16 13.938 -1.444 2.359 139 HB3 SER 16 1HB SER 16 14.787 -1.295 3.895 140 HG SER 16 HG SER 16 13.262 -3.476 2.917 141 H PHE 17 H PHE 17 12.839 1.149 3.074 142 HA PHE 17 HA PHE 17 14.163 2.511 5.252 143 HB2 PHE 17 2HB PHE 17 13.474 4.536 3.795 144 HB3 PHE 17 1HB PHE 17 14.522 3.330 3.051 145 HD1 PHE 17 1HD PHE 17 10.867 4.089 3.516 146 HD2 PHE 17 2HD PHE 17 13.921 2.430 0.989 147 HE1 PHE 17 1HE PHE 17 9.188 3.693 1.736 148 HE2 PHE 17 2HE PHE 17 12.240 2.035 -0.787 149 HZ PHE 17 HZ PHE 17 9.875 2.673 -0.413 150 HN1 NH2 18 2H PHE 17 11.365 4.523 6.564 151 HN2 NH2 18 1H PHE 17 12.926 4.770 5.946 Start of MODEL 3 1 H1 MET 1 1HT MET 1 -15.465 2.437 6.377 2 H2 MET 1 2HT MET 1 -14.489 3.399 5.373 3 H3 MET 1 3HT MET 1 -15.045 4.008 6.858 4 HA MET 1 HA MET 1 -12.761 3.404 7.150 5 HB2 MET 1 2HB MET 1 -14.877 1.563 8.287 6 HB3 MET 1 1HB MET 1 -13.210 1.542 8.863 7 HG2 MET 1 2HG MET 1 -13.601 4.167 9.030 8 HG3 MET 1 1HG MET 1 -15.290 3.674 9.149 9 HE1 MET 1 3HE MET 1 -13.322 4.534 12.649 10 HE2 MET 1 1HE MET 1 -14.721 5.090 11.719 11 HE3 MET 1 2HE MET 1 -13.111 5.129 11.004 12 H ALA 2 H ALA 2 -11.176 2.384 5.999 13 HA ALA 2 HA ALA 2 -11.419 -0.489 5.357 14 HB1 ALA 2 1HB ALA 2 -11.020 1.588 3.183 15 HB2 ALA 2 2HB ALA 2 -12.582 0.854 3.549 16 HB3 ALA 2 3HB ALA 2 -11.252 -0.147 2.968 17 H THR 3 H THR 3 -9.292 -0.560 3.488 18 HA THR 3 HA THR 3 -7.005 0.934 4.572 19 HB THR 3 HB THR 3 -7.380 -0.835 6.249 20 HG1 THR 3 1HG THR 3 -5.188 -1.460 4.565 21 HG21 THR 3 3HG2 THR 3 -6.680 -3.035 4.413 22 HG22 THR 3 1HG2 THR 3 -8.278 -2.337 4.142 23 HG23 THR 3 2HG2 THR 3 -7.859 -2.993 5.724 24 H LEU 4 H LEU 4 -8.058 0.791 1.952 25 HA LEU 4 HA LEU 4 -6.631 -1.169 0.358 26 HB2 LEU 4 2HB LEU 4 -8.345 1.254 -0.073 27 HB3 LEU 4 1HB LEU 4 -7.423 0.621 -1.437 28 HG LEU 4 HG LEU 4 -8.417 -1.637 -0.987 29 HD11 LEU 4 1HD1 LEU 4 -10.637 -1.362 0.425 30 HD12 LEU 4 2HD1 LEU 4 -9.746 -0.036 1.172 31 HD13 LEU 4 3HD1 LEU 4 -9.102 -1.677 1.235 32 HD21 LEU 4 3HD2 LEU 4 -10.323 -1.175 -2.236 33 HD22 LEU 4 1HD2 LEU 4 -9.406 0.310 -2.495 34 HD23 LEU 4 2HD2 LEU 4 -10.705 0.273 -1.304 35 H GLU 5 H GLU 5 -6.297 2.403 0.660 36 HA GLU 5 HA GLU 5 -3.891 2.623 -0.826 37 HB2 GLU 5 2HB GLU 5 -5.458 4.183 1.127 38 HB3 GLU 5 1HB GLU 5 -3.740 4.584 1.118 39 HG2 GLU 5 2HG GLU 5 -5.258 4.352 -1.471 40 HG3 GLU 5 1HG GLU 5 -5.319 5.844 -0.532 41 H LYS 6 H LYS 6 -4.463 1.776 2.549 42 HA LYS 6 HA LYS 6 -1.745 1.849 3.444 43 HB2 LYS 6 2HB LYS 6 -4.295 0.449 4.231 44 HB3 LYS 6 1HB LYS 6 -2.789 0.058 5.063 45 HG2 LYS 6 2HG LYS 6 -3.382 2.949 4.719 46 HG3 LYS 6 1HG LYS 6 -4.415 2.072 5.847 47 HD2 LYS 6 2HD LYS 6 -1.560 1.425 6.126 48 HD3 LYS 6 1HD LYS 6 -1.935 3.114 6.460 49 HE2 LYS 6 2HE LYS 6 -3.724 1.020 7.649 50 HE3 LYS 6 1HE LYS 6 -2.137 1.302 8.393 51 HZ1 LYS 6 3HZ LYS 6 -2.597 3.601 8.611 52 HZ2 LYS 6 1HZ LYS 6 -3.958 2.792 9.216 53 HZ3 LYS 6 2HZ LYS 6 -4.007 3.490 7.669 54 H LEU 7 H LEU 7 -3.424 -0.219 1.258 55 HA LEU 7 HA LEU 7 -1.557 -2.469 1.621 56 HB2 LEU 7 2HB LEU 7 -3.260 -3.685 0.684 57 HB3 LEU 7 1HB LEU 7 -4.226 -2.265 1.067 58 HG LEU 7 HG LEU 7 -3.402 -1.426 -1.292 59 HD11 LEU 7 1HD1 LEU 7 -2.057 -3.810 -1.237 60 HD12 LEU 7 2HD1 LEU 7 -2.501 -2.958 -2.715 61 HD13 LEU 7 3HD1 LEU 7 -3.522 -4.261 -2.108 62 HD21 LEU 7 3HD2 LEU 7 -5.607 -3.208 -0.451 63 HD22 LEU 7 1HD2 LEU 7 -5.316 -3.161 -2.190 64 HD23 LEU 7 2HD2 LEU 7 -5.670 -1.672 -1.314 65 H MET 8 H MET 8 -2.208 0.213 -0.532 66 HA MET 8 HA MET 8 -0.386 -0.735 -2.623 67 HB2 MET 8 2HB MET 8 -2.586 0.619 -2.834 68 HB3 MET 8 1HB MET 8 -1.620 2.004 -2.325 69 HG2 MET 8 2HG MET 8 -0.412 2.060 -4.280 70 HG3 MET 8 1HG MET 8 -0.499 0.314 -4.507 71 HE1 MET 8 3HE MET 8 -1.394 -0.158 -6.846 72 HE2 MET 8 1HE MET 8 -3.155 -0.335 -6.851 73 HE3 MET 8 2HE MET 8 -2.205 -0.968 -5.508 74 H LYS 9 H LYS 9 -0.537 2.077 -0.410 75 HA LYS 9 HA LYS 9 1.997 3.194 -0.954 76 HB2 LYS 9 2HB LYS 9 -0.127 3.461 0.908 77 HB3 LYS 9 1HB LYS 9 1.348 3.309 1.863 78 HG2 LYS 9 2HG LYS 9 1.152 5.634 1.422 79 HG3 LYS 9 1HG LYS 9 2.359 5.057 0.272 80 HD2 LYS 9 2HD LYS 9 -0.002 4.657 -1.102 81 HD3 LYS 9 1HD LYS 9 -0.322 6.154 -0.226 82 HE2 LYS 9 2HE LYS 9 1.188 7.340 -1.467 83 HE3 LYS 9 1HE LYS 9 2.356 6.004 -1.488 84 HZ1 LYS 9 3HZ LYS 9 1.435 6.265 -3.680 85 HZ2 LYS 9 1HZ LYS 9 -0.148 6.193 -3.078 86 HZ3 LYS 9 2HZ LYS 9 0.848 4.818 -3.013 87 H ALA 10 H ALA 10 1.191 0.278 0.798 88 HA ALA 10 HA ALA 10 3.650 0.033 2.287 89 HB1 ALA 10 1HB ALA 10 2.833 -2.390 2.381 90 HB2 ALA 10 2HB ALA 10 1.498 -1.880 1.347 91 HB3 ALA 10 3HB ALA 10 1.684 -1.180 2.955 92 H PHE 11 H PHE 11 2.524 -1.402 -0.798 93 HA PHE 11 HA PHE 11 4.864 -2.896 -1.378 94 HB2 PHE 11 2HB PHE 11 2.963 -1.491 -3.274 95 HB3 PHE 11 1HB PHE 11 3.932 -2.914 -3.637 96 HD1 PHE 11 1HD PHE 11 3.389 -3.996 -0.637 97 HD2 PHE 11 2HD PHE 11 0.925 -2.756 -3.932 98 HE1 PHE 11 1HE PHE 11 1.549 -5.429 0.199 99 HE2 PHE 11 2HE PHE 11 -0.913 -4.191 -3.095 100 HZ PHE 11 HZ PHE 11 -0.602 -5.528 -1.030 101 H GLU 12 H GLU 12 4.333 0.523 -1.447 102 HA GLU 12 HA GLU 12 6.794 0.928 -3.108 103 HB2 GLU 12 2HB GLU 12 4.173 2.152 -2.876 104 HB3 GLU 12 1HB GLU 12 5.440 3.355 -2.645 105 HG2 GLU 12 2HG GLU 12 5.847 1.437 -4.877 106 HG3 GLU 12 1HG GLU 12 4.554 2.618 -5.088 107 H SER 13 H SER 13 5.155 2.022 -0.137 108 HA SER 13 HA SER 13 7.413 3.613 0.748 109 HB2 SER 13 2HB SER 13 4.953 3.974 1.233 110 HB3 SER 13 1HB SER 13 5.046 2.598 2.329 111 HG SER 13 HG SER 13 6.244 3.742 3.683 112 H LEU 14 H LEU 14 6.319 0.328 1.297 113 HA LEU 14 HA LEU 14 7.677 -0.331 3.681 114 HB2 LEU 14 2HB LEU 14 6.120 -1.792 2.442 115 HB3 LEU 14 1HB LEU 14 7.316 -1.982 1.160 116 HG LEU 14 HG LEU 14 8.836 -2.704 3.260 117 HD11 LEU 14 1HD1 LEU 14 6.230 -3.950 4.046 118 HD12 LEU 14 2HD1 LEU 14 6.589 -2.324 4.625 119 HD13 LEU 14 3HD1 LEU 14 7.671 -3.660 5.021 120 HD21 LEU 14 3HD2 LEU 14 7.016 -4.195 1.426 121 HD22 LEU 14 1HD2 LEU 14 7.747 -5.103 2.749 122 HD23 LEU 14 2HD2 LEU 14 8.771 -4.276 1.576 123 H LYS 15 H LYS 15 8.981 -1.137 0.439 124 HA LYS 15 HA LYS 15 11.693 -0.323 1.403 125 HB2 LYS 15 2HB LYS 15 11.063 -2.816 1.673 126 HB3 LYS 15 1HB LYS 15 11.169 -2.895 -0.086 127 HG2 LYS 15 2HG LYS 15 13.465 -1.499 1.008 128 HG3 LYS 15 1HG LYS 15 13.301 -3.094 1.743 129 HD2 LYS 15 2HD LYS 15 13.019 -4.022 -0.608 130 HD3 LYS 15 1HD LYS 15 13.507 -2.435 -1.204 131 HE2 LYS 15 2HE LYS 15 15.477 -2.926 0.638 132 HE3 LYS 15 1HE LYS 15 15.155 -4.559 0.023 133 HZ1 LYS 15 3HZ LYS 15 15.773 -2.125 -1.561 134 HZ2 LYS 15 1HZ LYS 15 15.184 -3.559 -2.251 135 HZ3 LYS 15 2HZ LYS 15 16.690 -3.552 -1.464 136 H SER 16 H SER 16 9.512 -0.983 -1.291 137 HA SER 16 HA SER 16 11.271 -0.590 -3.473 138 HB2 SER 16 2HB SER 16 8.348 -0.303 -2.923 139 HB3 SER 16 1HB SER 16 8.965 0.310 -4.454 140 HG SER 16 HG SER 16 9.814 -1.744 -4.867 141 H PHE 17 H PHE 17 10.157 1.703 -1.144 142 HA PHE 17 HA PHE 17 10.008 4.114 -2.573 143 HB2 PHE 17 2HB PHE 17 10.492 5.141 -0.434 144 HB3 PHE 17 1HB PHE 17 9.583 3.666 -0.121 145 HD1 PHE 17 1HD PHE 17 13.011 5.121 -0.177 146 HD2 PHE 17 2HD PHE 17 10.524 1.879 1.149 147 HE1 PHE 17 1HE PHE 17 14.855 4.297 1.262 148 HE2 PHE 17 2HE PHE 17 12.370 1.056 2.588 149 HZ PHE 17 HZ PHE 17 14.534 2.264 2.644 150 HN1 NH2 18 2H PHE 17 13.369 5.400 -3.007 151 HN2 NH2 18 1H PHE 17 11.791 5.889 -2.616 Start of MODEL 4 1 H1 MET 1 1HT MET 1 -14.921 2.515 5.692 2 H2 MET 1 2HT MET 1 -13.431 3.258 6.035 3 H3 MET 1 3HT MET 1 -14.645 3.193 7.222 4 HA MET 1 HA MET 1 -12.973 1.537 7.722 5 HB2 MET 1 2HB MET 1 -15.669 1.300 7.675 6 HB3 MET 1 1HB MET 1 -15.241 -0.047 6.621 7 HG2 MET 1 2HG MET 1 -13.902 -1.072 8.310 8 HG3 MET 1 1HG MET 1 -13.932 0.378 9.313 9 HE1 MET 1 3HE MET 1 -14.550 -2.198 10.774 10 HE2 MET 1 1HE MET 1 -15.976 -1.683 11.685 11 HE3 MET 1 2HE MET 1 -14.649 -0.558 11.407 12 H ALA 2 H ALA 2 -11.559 2.013 5.609 13 HA ALA 2 HA ALA 2 -11.445 -0.556 4.096 14 HB1 ALA 2 1HB ALA 2 -10.976 1.928 2.547 15 HB2 ALA 2 2HB ALA 2 -12.639 1.672 3.072 16 HB3 ALA 2 3HB ALA 2 -11.832 0.459 2.079 17 H THR 3 H THR 3 -9.315 -1.123 3.500 18 HA THR 3 HA THR 3 -7.149 0.766 4.367 19 HB THR 3 HB THR 3 -7.474 -1.099 5.936 20 HG1 THR 3 1HG THR 3 -5.226 -1.622 4.297 21 HG21 THR 3 3HG2 THR 3 -8.562 -2.728 4.554 22 HG22 THR 3 1HG2 THR 3 -7.027 -3.441 5.057 23 HG23 THR 3 2HG2 THR 3 -7.200 -2.775 3.433 24 H LEU 4 H LEU 4 -8.103 0.711 1.706 25 HA LEU 4 HA LEU 4 -6.565 -1.086 0.045 26 HB2 LEU 4 2HB LEU 4 -8.482 1.120 -0.195 27 HB3 LEU 4 1HB LEU 4 -7.272 1.135 -1.478 28 HG LEU 4 HG LEU 4 -8.402 -1.528 -0.839 29 HD11 LEU 4 1HD1 LEU 4 -10.260 0.431 -0.853 30 HD12 LEU 4 2HD1 LEU 4 -10.566 -1.175 -1.515 31 HD13 LEU 4 3HD1 LEU 4 -10.123 0.153 -2.589 32 HD21 LEU 4 3HD2 LEU 4 -8.428 -0.349 -3.567 33 HD22 LEU 4 1HD2 LEU 4 -7.860 -1.930 -3.030 34 HD23 LEU 4 2HD2 LEU 4 -6.843 -0.505 -2.812 35 H GLU 5 H GLU 5 -6.250 2.444 0.674 36 HA GLU 5 HA GLU 5 -3.794 2.804 -0.692 37 HB2 GLU 5 2HB GLU 5 -5.550 4.378 0.640 38 HB3 GLU 5 1HB GLU 5 -4.275 4.282 1.854 39 HG2 GLU 5 2HG GLU 5 -3.298 5.971 0.701 40 HG3 GLU 5 1HG GLU 5 -2.841 4.724 -0.460 41 H LYS 6 H LYS 6 -4.475 1.668 2.584 42 HA LYS 6 HA LYS 6 -1.783 1.631 3.553 43 HB2 LYS 6 2HB LYS 6 -4.409 0.344 4.171 44 HB3 LYS 6 1HB LYS 6 -2.970 -0.368 4.900 45 HG2 LYS 6 2HG LYS 6 -2.443 1.591 6.085 46 HG3 LYS 6 1HG LYS 6 -3.428 2.606 5.030 47 HD2 LYS 6 2HD LYS 6 -5.457 1.808 5.973 48 HD3 LYS 6 1HD LYS 6 -4.650 0.447 6.753 49 HE2 LYS 6 2HE LYS 6 -3.274 2.534 7.856 50 HE3 LYS 6 1HE LYS 6 -4.885 3.254 7.662 51 HZ1 LYS 6 3HZ LYS 6 -4.209 0.689 8.998 52 HZ2 LYS 6 1HZ LYS 6 -5.795 1.153 8.615 53 HZ3 LYS 6 2HZ LYS 6 -4.885 2.075 9.714 54 H LEU 7 H LEU 7 -3.402 -0.224 1.144 55 HA LEU 7 HA LEU 7 -1.549 -2.508 1.385 56 HB2 LEU 7 2HB LEU 7 -3.243 -3.657 0.362 57 HB3 LEU 7 1HB LEU 7 -4.213 -2.263 0.819 58 HG LEU 7 HG LEU 7 -3.355 -1.284 -1.474 59 HD11 LEU 7 1HD1 LEU 7 -2.540 -4.118 -1.537 60 HD12 LEU 7 2HD1 LEU 7 -1.955 -2.757 -2.493 61 HD13 LEU 7 3HD1 LEU 7 -3.440 -3.585 -2.957 62 HD21 LEU 7 3HD2 LEU 7 -5.263 -3.030 -2.458 63 HD22 LEU 7 1HD2 LEU 7 -5.606 -1.514 -1.625 64 HD23 LEU 7 2HD2 LEU 7 -5.595 -3.030 -0.726 65 H MET 8 H MET 8 -2.158 0.325 -0.573 66 HA MET 8 HA MET 8 -0.353 -0.495 -2.730 67 HB2 MET 8 2HB MET 8 -2.522 0.922 -2.827 68 HB3 MET 8 1HB MET 8 -1.522 2.241 -2.220 69 HG2 MET 8 2HG MET 8 -1.250 2.564 -4.495 70 HG3 MET 8 1HG MET 8 0.089 1.458 -4.190 71 HE1 MET 8 3HE MET 8 -1.696 1.567 -7.400 72 HE2 MET 8 1HE MET 8 -0.600 0.180 -7.439 73 HE3 MET 8 2HE MET 8 -0.134 1.649 -6.588 74 H LYS 9 H LYS 9 -0.438 2.260 -0.434 75 HA LYS 9 HA LYS 9 2.158 3.254 -0.885 76 HB2 LYS 9 2HB LYS 9 0.031 3.432 1.088 77 HB3 LYS 9 1HB LYS 9 1.610 3.520 1.867 78 HG2 LYS 9 2HG LYS 9 1.450 5.731 1.304 79 HG3 LYS 9 1HG LYS 9 2.048 5.152 -0.251 80 HD2 LYS 9 2HD LYS 9 -0.630 4.693 -0.528 81 HD3 LYS 9 1HD LYS 9 -0.640 6.138 0.484 82 HE2 LYS 9 2HE LYS 9 0.930 5.874 -2.107 83 HE3 LYS 9 1HE LYS 9 -0.626 6.714 -1.946 84 HZ1 LYS 9 3HZ LYS 9 0.388 8.036 -0.136 85 HZ2 LYS 9 1HZ LYS 9 1.118 8.307 -1.642 86 HZ3 LYS 9 2HZ LYS 9 1.890 7.327 -0.490 87 H ALA 10 H ALA 10 1.152 0.376 0.831 88 HA ALA 10 HA ALA 10 3.568 -0.010 2.365 89 HB1 ALA 10 1HB ALA 10 2.539 -2.427 2.330 90 HB2 ALA 10 2HB ALA 10 1.189 -1.643 1.511 91 HB3 ALA 10 3HB ALA 10 1.652 -1.133 3.134 92 H PHE 11 H PHE 11 2.433 -1.159 -0.814 93 HA PHE 11 HA PHE 11 4.693 -2.897 -1.289 94 HB2 PHE 11 2HB PHE 11 2.758 -1.537 -3.189 95 HB3 PHE 11 1HB PHE 11 3.731 -2.958 -3.552 96 HD1 PHE 11 2HD PHE 11 3.137 -3.741 -0.357 97 HD2 PHE 11 1HD PHE 11 0.848 -3.092 -3.937 98 HE1 PHE 11 2HE PHE 11 1.329 -5.181 0.535 99 HE2 PHE 11 1HE PHE 11 -0.954 -4.536 -3.043 100 HZ PHE 11 HZ PHE 11 -0.716 -5.581 -0.808 101 H GLU 12 H GLU 12 4.364 0.503 -1.316 102 HA GLU 12 HA GLU 12 6.740 0.797 -3.127 103 HB2 GLU 12 2HB GLU 12 4.159 2.089 -2.883 104 HB3 GLU 12 1HB GLU 12 5.449 3.272 -2.676 105 HG2 GLU 12 2HG GLU 12 5.302 1.298 -4.972 106 HG3 GLU 12 1HG GLU 12 4.756 2.973 -5.062 107 H SER 13 H SER 13 5.226 1.998 -0.135 108 HA SER 13 HA SER 13 7.615 3.482 0.644 109 HB2 SER 13 2HB SER 13 5.142 2.827 2.249 110 HB3 SER 13 1HB SER 13 6.232 4.190 2.481 111 HG SER 13 HG SER 13 5.504 5.084 0.602 112 H LEU 14 H LEU 14 6.173 0.378 1.369 113 HA LEU 14 HA LEU 14 7.928 -0.095 3.670 114 HB2 LEU 14 2HB LEU 14 5.435 -0.883 3.005 115 HB3 LEU 14 1HB LEU 14 6.347 -2.272 2.415 116 HG LEU 14 HG LEU 14 7.490 -2.363 4.669 117 HD11 LEU 14 1HD1 LEU 14 7.233 -0.368 5.776 118 HD12 LEU 14 2HD1 LEU 14 5.799 -1.180 6.406 119 HD13 LEU 14 3HD1 LEU 14 5.653 -0.055 5.056 120 HD21 LEU 14 3HD2 LEU 14 5.859 -3.780 5.463 121 HD22 LEU 14 1HD2 LEU 14 5.203 -3.523 3.847 122 HD23 LEU 14 2HD2 LEU 14 4.570 -2.603 5.212 123 H LYS 15 H LYS 15 7.932 -0.765 0.238 124 HA LYS 15 HA LYS 15 10.290 -2.580 0.630 125 HB2 LYS 15 2HB LYS 15 8.267 -3.616 -0.345 126 HB3 LYS 15 1HB LYS 15 8.273 -2.406 -1.630 127 HG2 LYS 15 2HG LYS 15 10.546 -3.174 -2.300 128 HG3 LYS 15 1HG LYS 15 10.453 -4.439 -1.074 129 HD2 LYS 15 2HD LYS 15 8.208 -5.073 -2.251 130 HD3 LYS 15 1HD LYS 15 8.854 -4.147 -3.607 131 HE2 LYS 15 2HE LYS 15 9.600 -6.369 -4.026 132 HE3 LYS 15 1HE LYS 15 11.007 -5.593 -3.269 133 HZ1 LYS 15 3HZ LYS 15 10.321 -7.762 -2.243 134 HZ2 LYS 15 1HZ LYS 15 8.900 -6.996 -1.722 135 HZ3 LYS 15 2HZ LYS 15 10.411 -6.453 -1.163 136 H SER 16 H SER 16 9.016 0.206 -1.144 137 HA SER 16 HA SER 16 11.589 0.488 -2.575 138 HB2 SER 16 2HB SER 16 8.958 0.747 -3.336 139 HB3 SER 16 1HB SER 16 9.432 2.422 -3.067 140 HG SER 16 HG SER 16 11.291 1.934 -4.410 141 H PHE 17 H PHE 17 9.563 2.013 -0.176 142 HA PHE 17 HA PHE 17 9.803 4.170 0.883 143 HB2 PHE 17 2HB PHE 17 12.127 3.777 2.197 144 HB3 PHE 17 1HB PHE 17 10.658 2.888 2.578 145 HD1 PHE 17 2HD PHE 17 13.736 2.734 0.451 146 HD2 PHE 17 1HD PHE 17 10.608 0.544 2.418 147 HE1 PHE 17 2HE PHE 17 14.875 0.603 -0.108 148 HE2 PHE 17 1HE PHE 17 11.748 -1.588 1.860 149 HZ PHE 17 HZ PHE 17 13.884 -1.556 0.598 150 HN1 NH2 18 2H PHE 17 11.813 5.944 -1.640 151 HN2 NH2 18 1H PHE 17 10.345 5.097 -1.558 Start of MODEL 5 1 H1 MET 1 1HT MET 1 -13.573 -0.060 2.572 2 H2 MET 1 2HT MET 1 -12.315 -0.446 1.497 3 H3 MET 1 3HT MET 1 -13.923 -0.408 0.950 4 HA MET 1 HA MET 1 -12.586 1.587 0.300 5 HB2 MET 1 2HB MET 1 -15.084 1.399 0.476 6 HB3 MET 1 1HB MET 1 -14.971 1.986 2.136 7 HG2 MET 1 2HG MET 1 -14.337 4.127 1.484 8 HG3 MET 1 1HG MET 1 -13.675 3.572 -0.054 9 HE1 MET 1 3HE MET 1 -16.823 5.851 0.887 10 HE2 MET 1 1HE MET 1 -16.238 6.154 -0.755 11 HE3 MET 1 2HE MET 1 -15.092 5.911 0.562 12 H ALA 2 H ALA 2 -11.055 0.674 2.577 13 HA ALA 2 HA ALA 2 -10.390 3.282 3.770 14 HB1 ALA 2 1HB ALA 2 -10.624 1.838 6.069 15 HB2 ALA 2 2HB ALA 2 -11.938 1.142 5.121 16 HB3 ALA 2 3HB ALA 2 -11.904 2.877 5.442 17 H THR 3 H THR 3 -9.892 -0.256 3.921 18 HA THR 3 HA THR 3 -7.047 0.161 4.675 19 HB THR 3 HB THR 3 -8.593 -2.413 4.266 20 HG1 THR 3 1HG THR 3 -8.367 -0.761 6.560 21 HG21 THR 3 3HG2 THR 3 -6.055 -1.615 5.678 22 HG22 THR 3 1HG2 THR 3 -6.305 -2.912 4.509 23 HG23 THR 3 2HG2 THR 3 -6.933 -3.070 6.149 24 H LEU 4 H LEU 4 -7.689 1.033 2.057 25 HA LEU 4 HA LEU 4 -6.644 -1.116 0.297 26 HB2 LEU 4 2HB LEU 4 -8.298 1.368 -0.047 27 HB3 LEU 4 1HB LEU 4 -7.430 0.711 -1.435 28 HG LEU 4 HG LEU 4 -9.049 -1.167 0.242 29 HD11 LEU 4 1HD1 LEU 4 -10.431 0.930 -0.270 30 HD12 LEU 4 2HD1 LEU 4 -11.097 -0.601 -0.841 31 HD13 LEU 4 3HD1 LEU 4 -10.285 0.484 -1.969 32 HD21 LEU 4 3HD2 LEU 4 -8.410 -0.897 -2.713 33 HD22 LEU 4 1HD2 LEU 4 -9.397 -2.184 -2.021 34 HD23 LEU 4 2HD2 LEU 4 -7.694 -2.048 -1.587 35 H GLU 5 H GLU 5 -6.276 2.436 0.721 36 HA GLU 5 HA GLU 5 -3.869 2.686 -0.754 37 HB2 GLU 5 2HB GLU 5 -5.449 4.198 1.207 38 HB3 GLU 5 1HB GLU 5 -3.727 4.559 1.301 39 HG2 GLU 5 2HG GLU 5 -3.825 5.775 -0.592 40 HG3 GLU 5 1HG GLU 5 -4.541 4.422 -1.467 41 H LYS 6 H LYS 6 -4.451 1.722 2.587 42 HA LYS 6 HA LYS 6 -1.735 1.740 3.491 43 HB2 LYS 6 2HB LYS 6 -4.103 1.399 4.655 44 HB3 LYS 6 1HB LYS 6 -3.743 -0.305 4.378 45 HG2 LYS 6 2HG LYS 6 -1.985 -0.321 5.860 46 HG3 LYS 6 1HG LYS 6 -1.568 1.363 5.544 47 HD2 LYS 6 2HD LYS 6 -3.000 2.157 7.137 48 HD3 LYS 6 1HD LYS 6 -4.211 0.918 6.810 49 HE2 LYS 6 2HE LYS 6 -3.197 -0.640 8.231 50 HE3 LYS 6 1HE LYS 6 -1.606 0.137 8.107 51 HZ1 LYS 6 3HZ LYS 6 -2.515 2.078 9.245 52 HZ2 LYS 6 1HZ LYS 6 -2.646 0.692 10.214 53 HZ3 LYS 6 2HZ LYS 6 -4.015 1.297 9.409 54 H LEU 7 H LEU 7 -3.426 -0.231 1.226 55 HA LEU 7 HA LEU 7 -1.574 -2.505 1.506 56 HB2 LEU 7 2HB LEU 7 -3.286 -3.675 0.530 57 HB3 LEU 7 1HB LEU 7 -4.242 -2.265 0.968 58 HG LEU 7 HG LEU 7 -3.421 -1.346 -1.362 59 HD11 LEU 7 1HD1 LEU 7 -2.525 -4.132 -1.351 60 HD12 LEU 7 2HD1 LEU 7 -2.097 -2.819 -2.449 61 HD13 LEU 7 3HD1 LEU 7 -3.564 -3.758 -2.727 62 HD21 LEU 7 3HD2 LEU 7 -5.634 -3.146 -0.578 63 HD22 LEU 7 1HD2 LEU 7 -5.350 -3.031 -2.316 64 HD23 LEU 7 2HD2 LEU 7 -5.691 -1.575 -1.379 65 H MET 8 H MET 8 -2.199 0.263 -0.541 66 HA MET 8 HA MET 8 -0.401 -0.629 -2.676 67 HB2 MET 8 2HB MET 8 -2.570 0.722 -2.885 68 HB3 MET 8 1HB MET 8 -1.659 2.084 -2.233 69 HG2 MET 8 2HG MET 8 -0.146 2.083 -4.080 70 HG3 MET 8 1HG MET 8 -0.720 0.513 -4.640 71 HE1 MET 8 3HE MET 8 -1.295 3.173 -7.185 72 HE2 MET 8 1HE MET 8 -1.897 1.529 -7.442 73 HE3 MET 8 2HE MET 8 -0.376 1.792 -6.592 74 H LYS 9 H LYS 9 -0.507 2.174 -0.446 75 HA LYS 9 HA LYS 9 2.050 3.232 -0.960 76 HB2 LYS 9 2HB LYS 9 0.003 3.287 1.147 77 HB3 LYS 9 1HB LYS 9 1.629 3.594 1.759 78 HG2 LYS 9 2HG LYS 9 1.663 5.653 0.844 79 HG3 LYS 9 1HG LYS 9 1.178 5.023 -0.731 80 HD2 LYS 9 2HD LYS 9 -1.176 4.803 0.573 81 HD3 LYS 9 1HD LYS 9 -0.491 6.178 1.440 82 HE2 LYS 9 2HE LYS 9 0.094 6.880 -1.134 83 HE3 LYS 9 1HE LYS 9 -1.438 6.012 -1.361 84 HZ1 LYS 9 3HZ LYS 9 -0.963 8.118 0.684 85 HZ2 LYS 9 1HZ LYS 9 -2.429 7.314 0.393 86 HZ3 LYS 9 2HZ LYS 9 -1.787 8.361 -0.782 87 H ALA 10 H ALA 10 1.178 0.337 0.805 88 HA ALA 10 HA ALA 10 3.627 0.043 2.295 89 HB1 ALA 10 1HB ALA 10 1.198 -1.499 1.598 90 HB2 ALA 10 2HB ALA 10 2.015 -1.340 3.153 91 HB3 ALA 10 3HB ALA 10 2.618 -2.482 1.953 92 H PHE 11 H PHE 11 2.488 -1.370 -0.793 93 HA PHE 11 HA PHE 11 4.804 -2.914 -1.348 94 HB2 PHE 11 2HB PHE 11 2.919 -1.502 -3.255 95 HB3 PHE 11 1HB PHE 11 3.879 -2.934 -3.612 96 HD1 PHE 11 1HD PHE 11 3.280 -3.911 -0.544 97 HD2 PHE 11 2HD PHE 11 0.916 -2.847 -3.973 98 HE1 PHE 11 1HE PHE 11 1.426 -5.325 0.294 99 HE2 PHE 11 2HE PHE 11 -0.934 -4.265 -3.134 100 HZ PHE 11 HZ PHE 11 -0.680 -5.505 -1.002 101 H GLU 12 H GLU 12 4.339 0.508 -1.425 102 HA GLU 12 HA GLU 12 6.808 0.860 -3.088 103 HB2 GLU 12 2HB GLU 12 4.202 2.129 -2.877 104 HB3 GLU 12 1HB GLU 12 5.495 3.311 -2.680 105 HG2 GLU 12 2HG GLU 12 5.428 1.297 -4.940 106 HG3 GLU 12 1HG GLU 12 4.761 2.924 -5.075 107 H SER 13 H SER 13 5.168 2.007 -0.140 108 HA SER 13 HA SER 13 7.443 3.584 0.734 109 HB2 SER 13 2HB SER 13 6.000 4.210 2.490 110 HB3 SER 13 1HB SER 13 4.897 3.857 1.163 111 HG SER 13 HG SER 13 4.777 2.820 3.491 112 H LEU 14 H LEU 14 6.317 0.317 1.305 113 HA LEU 14 HA LEU 14 7.588 -0.347 3.723 114 HB2 LEU 14 2HB LEU 14 6.127 -1.840 2.435 115 HB3 LEU 14 1HB LEU 14 7.342 -1.957 1.161 116 HG LEU 14 HG LEU 14 8.733 -2.617 3.499 117 HD11 LEU 14 1HD1 LEU 14 6.013 -3.962 3.461 118 HD12 LEU 14 2HD1 LEU 14 6.581 -2.829 4.688 119 HD13 LEU 14 3HD1 LEU 14 7.361 -4.401 4.511 120 HD21 LEU 14 3HD2 LEU 14 7.509 -4.808 1.892 121 HD22 LEU 14 1HD2 LEU 14 9.198 -4.540 2.324 122 HD23 LEU 14 2HD2 LEU 14 8.466 -3.617 1.011 123 H LYS 15 H LYS 15 9.070 -1.157 0.561 124 HA LYS 15 HA LYS 15 11.732 -0.432 1.741 125 HB2 LYS 15 2HB LYS 15 11.080 -2.911 1.538 126 HB3 LYS 15 1HB LYS 15 11.205 -2.680 -0.207 127 HG2 LYS 15 2HG LYS 15 13.538 -1.528 0.672 128 HG3 LYS 15 1HG LYS 15 13.338 -2.850 1.822 129 HD2 LYS 15 2HD LYS 15 13.115 -4.453 -0.014 130 HD3 LYS 15 1HD LYS 15 13.225 -3.147 -1.194 131 HE2 LYS 15 2HE LYS 15 15.417 -3.680 0.834 132 HE3 LYS 15 1HE LYS 15 15.408 -4.407 -0.785 133 HZ1 LYS 15 3HZ LYS 15 15.035 -2.105 -1.657 134 HZ2 LYS 15 1HZ LYS 15 16.566 -2.362 -0.971 135 HZ3 LYS 15 2HZ LYS 15 15.376 -1.520 -0.098 136 H SER 16 H SER 16 9.662 -0.519 -1.110 137 HA SER 16 HA SER 16 11.562 0.263 -3.081 138 HB2 SER 16 2HB SER 16 8.638 0.173 -2.695 139 HB3 SER 16 1HB SER 16 9.180 1.345 -3.892 140 HG SER 16 HG SER 16 10.452 -0.425 -4.781 141 H PHE 17 H PHE 17 10.255 2.047 -0.441 142 HA PHE 17 HA PHE 17 10.086 4.681 -1.409 143 HB2 PHE 17 2HB PHE 17 10.405 5.298 0.908 144 HB3 PHE 17 1HB PHE 17 9.543 3.763 0.885 145 HD1 PHE 17 1HD PHE 17 12.868 5.344 1.382 146 HD2 PHE 17 2HD PHE 17 10.526 1.764 1.778 147 HE1 PHE 17 1HE PHE 17 14.667 4.317 2.746 148 HE2 PHE 17 2HE PHE 17 12.327 0.739 3.143 149 HZ PHE 17 HZ PHE 17 14.396 2.015 3.625 150 HN1 NH2 18 2H PHE 17 14.120 3.955 -1.213 151 HN2 NH2 18 1H PHE 17 13.010 2.770 -0.719 Start of MODEL 6 1 H1 MET 1 1HT MET 1 -13.097 -1.446 5.618 2 H2 MET 1 2HT MET 1 -13.389 -0.993 7.229 3 H3 MET 1 3HT MET 1 -11.854 -0.751 6.540 4 HA MET 1 HA MET 1 -14.353 0.622 5.682 5 HB2 MET 1 2HB MET 1 -13.016 0.964 7.997 6 HB3 MET 1 1HB MET 1 -12.020 1.976 6.950 7 HG2 MET 1 2HG MET 1 -13.625 3.566 6.779 8 HG3 MET 1 1HG MET 1 -14.896 2.373 6.524 9 HE1 MET 1 3HE MET 1 -15.260 0.568 8.686 10 HE2 MET 1 1HE MET 1 -16.546 1.655 8.144 11 HE3 MET 1 2HE MET 1 -16.238 1.438 9.864 12 H ALA 2 H ALA 2 -12.909 -0.675 3.732 13 HA ALA 2 HA ALA 2 -11.672 -0.318 1.752 14 HB1 ALA 2 1HB ALA 2 -13.079 2.141 2.535 15 HB2 ALA 2 2HB ALA 2 -13.009 1.343 0.964 16 HB3 ALA 2 3HB ALA 2 -11.715 2.435 1.457 17 H THR 3 H THR 3 -9.587 -0.943 2.578 18 HA THR 3 HA THR 3 -7.811 1.351 3.354 19 HB THR 3 HB THR 3 -6.547 -0.374 4.621 20 HG1 THR 3 1HG THR 3 -8.677 -2.097 3.910 21 HG21 THR 3 3HG2 THR 3 -9.439 -0.697 5.379 22 HG22 THR 3 1HG2 THR 3 -8.662 0.881 5.499 23 HG23 THR 3 2HG2 THR 3 -8.036 -0.482 6.426 24 H LEU 4 H LEU 4 -8.260 0.777 0.633 25 HA LEU 4 HA LEU 4 -6.400 -1.078 -0.507 26 HB2 LEU 4 2HB LEU 4 -8.136 1.173 -1.338 27 HB3 LEU 4 1HB LEU 4 -6.763 0.865 -2.402 28 HG LEU 4 HG LEU 4 -7.637 -1.679 -1.972 29 HD11 LEU 4 1HD1 LEU 4 -9.623 -0.356 -0.755 30 HD12 LEU 4 2HD1 LEU 4 -9.917 -1.833 -1.674 31 HD13 LEU 4 3HD1 LEU 4 -10.226 -0.260 -2.410 32 HD21 LEU 4 3HD2 LEU 4 -8.952 0.027 -4.081 33 HD22 LEU 4 1HD2 LEU 4 -8.333 -1.618 -4.221 34 HD23 LEU 4 2HD2 LEU 4 -7.212 -0.260 -4.123 35 H GLU 5 H GLU 5 -6.181 2.496 -0.166 36 HA GLU 5 HA GLU 5 -3.508 2.747 -1.081 37 HB2 GLU 5 2HB GLU 5 -5.477 4.285 0.501 38 HB3 GLU 5 1HB GLU 5 -3.797 4.719 0.816 39 HG2 GLU 5 2HG GLU 5 -3.469 5.548 -1.299 40 HG3 GLU 5 1HG GLU 5 -4.570 4.385 -2.037 41 H LYS 6 H LYS 6 -4.802 1.976 2.118 42 HA LYS 6 HA LYS 6 -2.315 2.032 3.541 43 HB2 LYS 6 2HB LYS 6 -5.092 1.171 3.889 44 HB3 LYS 6 1HB LYS 6 -3.958 0.105 4.718 45 HG2 LYS 6 2HG LYS 6 -3.279 2.930 5.066 46 HG3 LYS 6 1HG LYS 6 -4.889 2.548 5.675 47 HD2 LYS 6 2HD LYS 6 -4.082 1.001 7.230 48 HD3 LYS 6 1HD LYS 6 -2.581 0.741 6.338 49 HE2 LYS 6 2HE LYS 6 -1.541 2.510 7.343 50 HE3 LYS 6 1HE LYS 6 -2.997 3.524 7.269 51 HZ1 LYS 6 3HZ LYS 6 -2.471 2.848 9.557 52 HZ2 LYS 6 1HZ LYS 6 -2.614 1.219 9.107 53 HZ3 LYS 6 2HZ LYS 6 -3.973 2.238 9.046 54 H LEU 7 H LEU 7 -3.535 -0.067 1.110 55 HA LEU 7 HA LEU 7 -1.783 -2.297 1.952 56 HB2 LEU 7 2HB LEU 7 -3.396 -3.609 1.011 57 HB3 LEU 7 1HB LEU 7 -4.382 -2.152 1.047 58 HG LEU 7 HG LEU 7 -3.298 -1.638 -1.265 59 HD11 LEU 7 1HD1 LEU 7 -2.349 -4.372 -0.664 60 HD12 LEU 7 2HD1 LEU 7 -1.691 -3.164 -1.767 61 HD13 LEU 7 3HD1 LEU 7 -3.051 -4.168 -2.270 62 HD21 LEU 7 3HD2 LEU 7 -5.322 -2.262 -2.061 63 HD22 LEU 7 1HD2 LEU 7 -5.647 -2.913 -0.454 64 HD23 LEU 7 2HD2 LEU 7 -5.008 -3.963 -1.719 65 H MET 8 H MET 8 -2.228 0.145 -0.528 66 HA MET 8 HA MET 8 -0.200 -0.957 -2.323 67 HB2 MET 8 2HB MET 8 -2.235 0.310 -3.040 68 HB3 MET 8 1HB MET 8 -1.585 1.741 -2.238 69 HG2 MET 8 2HG MET 8 0.542 1.237 -3.713 70 HG3 MET 8 1HG MET 8 -0.609 0.351 -4.714 71 HE1 MET 8 3HE MET 8 0.947 3.113 -5.939 72 HE2 MET 8 1HE MET 8 -0.483 3.244 -6.971 73 HE3 MET 8 2HE MET 8 0.129 1.659 -6.505 74 H LYS 9 H LYS 9 -0.454 1.685 0.040 75 HA LYS 9 HA LYS 9 1.974 3.029 -0.403 76 HB2 LYS 9 2HB LYS 9 0.008 2.653 1.714 77 HB3 LYS 9 1HB LYS 9 1.626 2.864 2.381 78 HG2 LYS 9 2HG LYS 9 0.769 5.069 2.163 79 HG3 LYS 9 1HG LYS 9 1.847 4.864 0.783 80 HD2 LYS 9 2HD LYS 9 -0.861 3.946 0.194 81 HD3 LYS 9 1HD LYS 9 -0.828 5.643 0.667 82 HE2 LYS 9 2HE LYS 9 0.776 6.175 -1.063 83 HE3 LYS 9 1HE LYS 9 1.007 4.456 -1.443 84 HZ1 LYS 9 3HZ LYS 9 -0.581 5.328 -2.977 85 HZ2 LYS 9 1HZ LYS 9 -1.492 6.034 -1.734 86 HZ3 LYS 9 2HZ LYS 9 -1.422 4.343 -1.878 87 H ALA 10 H ALA 10 1.421 -0.140 1.004 88 HA ALA 10 HA ALA 10 4.051 -0.412 2.203 89 HB1 ALA 10 1HB ALA 10 3.082 -2.304 3.033 90 HB2 ALA 10 2HB ALA 10 2.590 -2.848 1.430 91 HB3 ALA 10 3HB ALA 10 1.595 -1.689 2.312 92 H PHE 11 H PHE 11 2.664 -1.031 -0.971 93 HA PHE 11 HA PHE 11 4.891 -2.696 -1.867 94 HB2 PHE 11 2HB PHE 11 2.705 -1.211 -3.360 95 HB3 PHE 11 1HB PHE 11 3.697 -2.509 -4.017 96 HD1 PHE 11 2HD PHE 11 3.466 -3.674 -0.861 97 HD2 PHE 11 1HD PHE 11 0.836 -2.839 -4.159 98 HE1 PHE 11 2HE PHE 11 1.842 -5.321 0.016 99 HE2 PHE 11 1HE PHE 11 -0.785 -4.490 -3.275 100 HZ PHE 11 HZ PHE 11 -0.282 -5.735 -1.193 101 H GLU 12 H GLU 12 4.515 0.593 -1.271 102 HA GLU 12 HA GLU 12 6.716 1.286 -3.194 103 HB2 GLU 12 2HB GLU 12 4.052 2.361 -2.720 104 HB3 GLU 12 1HB GLU 12 5.286 3.604 -2.520 105 HG2 GLU 12 2HG GLU 12 6.255 2.886 -4.738 106 HG3 GLU 12 1HG GLU 12 4.851 1.838 -4.944 107 H SER 13 H SER 13 5.204 2.006 -0.045 108 HA SER 13 HA SER 13 7.349 3.726 0.854 109 HB2 SER 13 2HB SER 13 6.036 3.895 2.808 110 HB3 SER 13 1HB SER 13 4.849 3.576 1.547 111 HG SER 13 HG SER 13 5.943 1.816 3.470 112 H LEU 14 H LEU 14 6.667 0.299 1.051 113 HA LEU 14 HA LEU 14 8.224 -0.600 3.183 114 HB2 LEU 14 2HB LEU 14 7.313 -1.583 0.591 115 HB3 LEU 14 1HB LEU 14 8.828 -2.335 1.074 116 HG LEU 14 HG LEU 14 6.848 -3.596 1.903 117 HD11 LEU 14 1HD1 LEU 14 7.698 -3.938 4.110 118 HD12 LEU 14 2HD1 LEU 14 8.315 -2.288 4.203 119 HD13 LEU 14 3HD1 LEU 14 9.082 -3.457 3.129 120 HD21 LEU 14 3HD2 LEU 14 5.921 -0.986 2.537 121 HD22 LEU 14 1HD2 LEU 14 6.140 -1.829 4.070 122 HD23 LEU 14 2HD2 LEU 14 5.097 -2.516 2.827 123 H LYS 15 H LYS 15 9.601 -0.608 -0.122 124 HA LYS 15 HA LYS 15 12.224 0.219 1.080 125 HB2 LYS 15 2HB LYS 15 11.997 -2.168 0.340 126 HB3 LYS 15 1HB LYS 15 11.688 -1.585 -1.296 127 HG2 LYS 15 2HG LYS 15 13.986 -0.213 -0.582 128 HG3 LYS 15 1HG LYS 15 14.227 -1.795 0.160 129 HD2 LYS 15 2HD LYS 15 14.427 -2.849 -1.849 130 HD3 LYS 15 1HD LYS 15 13.155 -1.879 -2.592 131 HE2 LYS 15 2HE LYS 15 15.865 -0.692 -1.951 132 HE3 LYS 15 1HE LYS 15 15.537 -1.502 -3.496 133 HZ1 LYS 15 3HZ LYS 15 13.635 -0.069 -3.826 134 HZ2 LYS 15 1HZ LYS 15 15.023 0.878 -3.599 135 HZ3 LYS 15 2HZ LYS 15 13.905 0.695 -2.333 136 H SER 16 H SER 16 9.969 0.578 -1.605 137 HA SER 16 HA SER 16 11.619 2.118 -3.355 138 HB2 SER 16 2HB SER 16 8.820 1.355 -3.007 139 HB3 SER 16 1HB SER 16 8.991 2.958 -3.716 140 HG SER 16 HG SER 16 10.320 0.607 -4.602 141 H PHE 17 H PHE 17 10.264 2.924 -0.309 142 HA PHE 17 HA PHE 17 9.552 5.619 -0.472 143 HB2 PHE 17 2HB PHE 17 10.150 5.685 1.883 144 HB3 PHE 17 1HB PHE 17 9.519 4.081 1.521 145 HD1 PHE 17 2HD PHE 17 12.643 6.038 2.024 146 HD2 PHE 17 1HD PHE 17 10.885 2.128 1.752 147 HE1 PHE 17 2HE PHE 17 14.758 5.029 2.835 148 HE2 PHE 17 1HE PHE 17 13.000 1.121 2.568 149 HZ PHE 17 HZ PHE 17 14.936 2.572 3.108 150 HN1 NH2 18 2H PHE 17 12.449 7.695 -0.685 151 HN2 NH2 18 1H PHE 17 10.800 7.631 -0.287 Start of MODEL 7 1 H1 MET 1 1HT MET 1 -15.068 -0.877 7.339 2 H2 MET 1 2HT MET 1 -14.654 0.558 8.149 3 H3 MET 1 3HT MET 1 -14.911 -0.873 9.028 4 HA MET 1 HA MET 1 -12.512 -0.276 8.735 5 HB2 MET 1 2HB MET 1 -13.847 -2.615 8.909 6 HB3 MET 1 1HB MET 1 -13.053 -2.861 7.353 7 HG2 MET 1 2HG MET 1 -10.921 -2.794 8.272 8 HG3 MET 1 1HG MET 1 -11.432 -1.808 9.643 9 HE1 MET 1 3HE MET 1 -10.177 -5.647 9.326 10 HE2 MET 1 1HE MET 1 -9.801 -4.878 10.874 11 HE3 MET 1 2HE MET 1 -9.598 -3.985 9.369 12 H ALA 2 H ALA 2 -10.951 0.351 7.269 13 HA ALA 2 HA ALA 2 -11.198 -0.327 4.405 14 HB1 ALA 2 1HB ALA 2 -10.973 2.294 4.037 15 HB2 ALA 2 2HB ALA 2 -11.735 2.361 5.625 16 HB3 ALA 2 3HB ALA 2 -12.558 1.562 4.285 17 H THR 3 H THR 3 -9.133 -0.699 3.700 18 HA THR 3 HA THR 3 -6.909 1.020 4.620 19 HB THR 3 HB THR 3 -7.149 -0.716 6.356 20 HG1 THR 3 1HG THR 3 -4.960 -1.275 4.646 21 HG21 THR 3 3HG2 THR 3 -7.521 -2.910 5.906 22 HG22 THR 3 1HG2 THR 3 -6.363 -2.929 4.576 23 HG23 THR 3 2HG2 THR 3 -7.999 -2.330 4.311 24 H LEU 4 H LEU 4 -8.018 0.741 2.034 25 HA LEU 4 HA LEU 4 -6.571 -1.193 0.444 26 HB2 LEU 4 2HB LEU 4 -8.155 1.323 -0.121 27 HB3 LEU 4 1HB LEU 4 -7.463 0.338 -1.409 28 HG LEU 4 HG LEU 4 -9.139 -0.968 0.715 29 HD11 LEU 4 1HD1 LEU 4 -11.163 -0.494 -0.458 30 HD12 LEU 4 2HD1 LEU 4 -10.292 0.211 -1.822 31 HD13 LEU 4 3HD1 LEU 4 -10.347 1.060 -0.277 32 HD21 LEU 4 3HD2 LEU 4 -9.695 -2.398 -1.327 33 HD22 LEU 4 1HD2 LEU 4 -8.019 -2.466 -0.784 34 HD23 LEU 4 2HD2 LEU 4 -8.452 -1.491 -2.188 35 H GLU 5 H GLU 5 -6.275 2.385 0.694 36 HA GLU 5 HA GLU 5 -3.889 2.612 -0.824 37 HB2 GLU 5 2HB GLU 5 -5.536 4.201 0.967 38 HB3 GLU 5 1HB GLU 5 -3.828 4.552 1.231 39 HG2 GLU 5 2HG GLU 5 -3.535 5.424 -0.877 40 HG3 GLU 5 1HG GLU 5 -4.750 4.367 -1.597 41 H LYS 6 H LYS 6 -4.422 1.791 2.560 42 HA LYS 6 HA LYS 6 -1.693 1.911 3.429 43 HB2 LYS 6 2HB LYS 6 -4.260 0.616 4.271 44 HB3 LYS 6 1HB LYS 6 -2.769 0.065 5.035 45 HG2 LYS 6 2HG LYS 6 -3.079 3.005 4.826 46 HG3 LYS 6 1HG LYS 6 -4.204 2.199 5.920 47 HD2 LYS 6 2HD LYS 6 -1.914 0.947 6.630 48 HD3 LYS 6 1HD LYS 6 -1.256 2.505 6.127 49 HE2 LYS 6 2HE LYS 6 -1.761 2.997 8.344 50 HE3 LYS 6 1HE LYS 6 -3.320 3.406 7.600 51 HZ1 LYS 6 3HZ LYS 6 -3.947 1.028 7.910 52 HZ2 LYS 6 1HZ LYS 6 -3.761 1.887 9.360 53 HZ3 LYS 6 2HZ LYS 6 -2.542 0.824 8.842 54 H LEU 7 H LEU 7 -3.367 -0.198 1.284 55 HA LEU 7 HA LEU 7 -1.476 -2.426 1.674 56 HB2 LEU 7 2HB LEU 7 -3.186 -3.683 0.815 57 HB3 LEU 7 1HB LEU 7 -4.161 -2.260 1.165 58 HG LEU 7 HG LEU 7 -3.398 -1.490 -1.230 59 HD11 LEU 7 1HD1 LEU 7 -2.020 -3.874 -1.103 60 HD12 LEU 7 2HD1 LEU 7 -2.431 -3.025 -2.593 61 HD13 LEU 7 3HD1 LEU 7 -3.467 -4.326 -2.004 62 HD21 LEU 7 3HD2 LEU 7 -5.643 -2.836 -0.182 63 HD22 LEU 7 1HD2 LEU 7 -5.274 -3.648 -1.704 64 HD23 LEU 7 2HD2 LEU 7 -5.567 -1.910 -1.680 65 H MET 8 H MET 8 -2.225 0.179 -0.550 66 HA MET 8 HA MET 8 -0.453 -0.791 -2.663 67 HB2 MET 8 2HB MET 8 -2.658 0.763 -2.593 68 HB3 MET 8 1HB MET 8 -1.423 2.022 -2.530 69 HG2 MET 8 2HG MET 8 -0.375 0.512 -4.493 70 HG3 MET 8 1HG MET 8 -2.078 0.117 -4.725 71 HE1 MET 8 3HE MET 8 -3.738 1.854 -4.140 72 HE2 MET 8 1HE MET 8 -3.919 2.201 -5.865 73 HE3 MET 8 2HE MET 8 -3.737 3.521 -4.711 74 H LYS 9 H LYS 9 -0.501 2.134 -0.590 75 HA LYS 9 HA LYS 9 2.094 3.086 -1.175 76 HB2 LYS 9 2HB LYS 9 -0.041 3.555 0.669 77 HB3 LYS 9 1HB LYS 9 1.459 3.498 1.596 78 HG2 LYS 9 2HG LYS 9 1.110 5.782 0.863 79 HG3 LYS 9 1HG LYS 9 2.463 5.109 -0.047 80 HD2 LYS 9 2HD LYS 9 0.044 4.494 -1.456 81 HD3 LYS 9 1HD LYS 9 0.037 6.215 -1.069 82 HE2 LYS 9 2HE LYS 9 2.126 6.576 -2.188 83 HE3 LYS 9 1HE LYS 9 2.436 4.832 -2.311 84 HZ1 LYS 9 3HZ LYS 9 0.054 6.156 -3.487 85 HZ2 LYS 9 1HZ LYS 9 0.577 4.562 -3.740 86 HZ3 LYS 9 2HZ LYS 9 1.479 5.860 -4.364 87 H ALA 10 H ALA 10 1.101 0.368 0.783 88 HA ALA 10 HA ALA 10 3.467 0.089 2.380 89 HB1 ALA 10 1HB ALA 10 1.645 -1.146 3.124 90 HB2 ALA 10 2HB ALA 10 2.525 -2.401 2.250 91 HB3 ALA 10 3HB ALA 10 1.155 -1.591 1.490 92 H PHE 11 H PHE 11 2.508 -1.253 -0.788 93 HA PHE 11 HA PHE 11 4.870 -2.859 -1.154 94 HB2 PHE 11 2HB PHE 11 2.996 -1.613 -3.186 95 HB3 PHE 11 1HB PHE 11 3.996 -3.042 -3.427 96 HD1 PHE 11 1HD PHE 11 3.383 -3.951 -0.390 97 HD2 PHE 11 2HD PHE 11 0.992 -2.934 -3.813 98 HE1 PHE 11 1HE PHE 11 1.537 -5.361 0.477 99 HE2 PHE 11 2HE PHE 11 -0.851 -4.345 -2.944 100 HZ PHE 11 HZ PHE 11 -0.578 -5.559 -0.800 101 H GLU 12 H GLU 12 4.237 0.535 -1.477 102 HA GLU 12 HA GLU 12 6.654 0.929 -3.187 103 HB2 GLU 12 2HB GLU 12 4.066 2.197 -2.775 104 HB3 GLU 12 1HB GLU 12 5.373 3.373 -2.647 105 HG2 GLU 12 2HG GLU 12 5.567 1.429 -4.888 106 HG3 GLU 12 1HG GLU 12 4.296 2.646 -5.012 107 H SER 13 H SER 13 5.216 2.068 -0.119 108 HA SER 13 HA SER 13 7.698 3.435 0.631 109 HB2 SER 13 2HB SER 13 5.030 3.822 1.090 110 HB3 SER 13 1HB SER 13 5.534 3.077 2.603 111 HG SER 13 HG SER 13 5.819 5.560 1.948 112 H LEU 14 H LEU 14 6.054 0.437 1.361 113 HA LEU 14 HA LEU 14 7.964 -0.152 3.545 114 HB2 LEU 14 2HB LEU 14 5.230 -0.590 3.114 115 HB3 LEU 14 1HB LEU 14 5.969 -2.183 2.945 116 HG LEU 14 HG LEU 14 6.617 -0.353 5.263 117 HD11 LEU 14 1HD1 LEU 14 4.438 -2.448 5.022 118 HD12 LEU 14 2HD1 LEU 14 4.226 -0.732 5.370 119 HD13 LEU 14 3HD1 LEU 14 4.998 -1.784 6.557 120 HD21 LEU 14 3HD2 LEU 14 7.161 -2.625 6.282 121 HD22 LEU 14 1HD2 LEU 14 8.218 -2.118 4.964 122 HD23 LEU 14 2HD2 LEU 14 6.948 -3.306 4.670 123 H LYS 15 H LYS 15 8.833 -0.136 0.725 124 HA LYS 15 HA LYS 15 9.009 -2.838 -0.285 125 HB2 LYS 15 2HB LYS 15 9.424 -0.353 -1.260 126 HB3 LYS 15 1HB LYS 15 11.093 -0.811 -0.918 127 HG2 LYS 15 2HG LYS 15 11.124 -2.428 -2.536 128 HG3 LYS 15 1HG LYS 15 9.436 -2.866 -2.276 129 HD2 LYS 15 2HD LYS 15 8.821 -0.638 -3.348 130 HD3 LYS 15 1HD LYS 15 10.513 -0.503 -3.830 131 HE2 LYS 15 2HE LYS 15 9.030 -3.043 -4.462 132 HE3 LYS 15 1HE LYS 15 8.791 -1.616 -5.491 133 HZ1 LYS 15 3HZ LYS 15 11.197 -1.400 -5.679 134 HZ2 LYS 15 1HZ LYS 15 10.685 -2.909 -6.259 135 HZ3 LYS 15 2HZ LYS 15 11.414 -2.791 -4.729 136 H SER 16 H SER 16 10.990 -0.860 1.830 137 HA SER 16 HA SER 16 12.245 -2.929 3.261 138 HB2 SER 16 2HB SER 16 13.351 -2.384 0.574 139 HB3 SER 16 1HB SER 16 14.556 -2.397 1.858 140 HG SER 16 HG SER 16 12.635 -4.422 1.309 141 H PHE 17 H PHE 17 12.453 0.224 1.822 142 HA PHE 17 HA PHE 17 14.333 1.271 3.817 143 HB2 PHE 17 2HB PHE 17 13.615 3.444 2.467 144 HB3 PHE 17 1HB PHE 17 14.686 2.253 1.732 145 HD1 PHE 17 1HD PHE 17 10.983 2.767 2.206 146 HD2 PHE 17 2HD PHE 17 14.165 1.591 -0.431 147 HE1 PHE 17 1HE PHE 17 9.340 2.373 0.391 148 HE2 PHE 17 2HE PHE 17 12.522 1.201 -2.243 149 HZ PHE 17 HZ PHE 17 10.110 1.593 -1.834 150 HN1 NH2 18 2H PHE 17 11.069 1.627 5.670 151 HN2 NH2 18 1H PHE 17 11.959 0.305 5.085 Start of MODEL 8 1 H1 MET 1 1HT MET 1 -15.116 2.517 1.594 2 H2 MET 1 2HT MET 1 -13.820 3.096 2.525 3 H3 MET 1 3HT MET 1 -15.402 3.152 3.139 4 HA MET 1 HA MET 1 -14.364 1.331 4.211 5 HB2 MET 1 2HB MET 1 -15.866 -0.428 3.432 6 HB3 MET 1 1HB MET 1 -16.692 1.124 3.310 7 HG2 MET 1 2HG MET 1 -15.280 0.705 0.860 8 HG3 MET 1 1HG MET 1 -16.162 -0.776 1.228 9 HE1 MET 1 3HE MET 1 -16.606 1.207 -1.262 10 HE2 MET 1 1HE MET 1 -16.181 2.591 -0.245 11 HE3 MET 1 2HE MET 1 -17.762 2.516 -1.020 12 H ALA 2 H ALA 2 -13.426 1.746 0.905 13 HA ALA 2 HA ALA 2 -12.048 -0.775 0.530 14 HB1 ALA 2 1HB ALA 2 -11.516 1.916 -0.763 15 HB2 ALA 2 2HB ALA 2 -12.874 0.884 -1.214 16 HB3 ALA 2 3HB ALA 2 -11.220 0.322 -1.456 17 H THR 3 H THR 3 -9.870 -1.260 0.936 18 HA THR 3 HA THR 3 -8.271 0.840 2.366 19 HB THR 3 HB THR 3 -7.393 -1.136 3.687 20 HG1 THR 3 1HG THR 3 -9.607 -2.453 2.512 21 HG21 THR 3 3HG2 THR 3 -9.850 -1.527 4.721 22 HG22 THR 3 1HG2 THR 3 -10.181 -0.105 3.731 23 HG23 THR 3 2HG2 THR 3 -8.936 -0.039 4.978 24 H LEU 4 H LEU 4 -8.053 0.470 -0.422 25 HA LEU 4 HA LEU 4 -5.925 -1.394 -1.072 26 HB2 LEU 4 2HB LEU 4 -7.272 0.937 -2.459 27 HB3 LEU 4 1HB LEU 4 -6.001 -0.010 -3.232 28 HG LEU 4 HG LEU 4 -8.204 -1.561 -1.981 29 HD11 LEU 4 1HD1 LEU 4 -8.583 -0.006 -4.560 30 HD12 LEU 4 2HD1 LEU 4 -9.424 0.316 -3.044 31 HD13 LEU 4 3HD1 LEU 4 -9.701 -1.200 -3.900 32 HD21 LEU 4 3HD2 LEU 4 -6.888 -1.723 -4.709 33 HD22 LEU 4 1HD2 LEU 4 -7.830 -2.980 -3.908 34 HD23 LEU 4 2HD2 LEU 4 -6.254 -2.517 -3.267 35 H GLU 5 H GLU 5 -6.061 2.197 -0.845 36 HA GLU 5 HA GLU 5 -3.288 2.661 -1.236 37 HB2 GLU 5 2HB GLU 5 -5.655 4.051 -0.168 38 HB3 GLU 5 1HB GLU 5 -4.137 4.614 0.535 39 HG2 GLU 5 2HG GLU 5 -3.236 5.155 -1.616 40 HG3 GLU 5 1HG GLU 5 -4.541 4.309 -2.448 41 H LYS 6 H LYS 6 -5.114 1.873 1.697 42 HA LYS 6 HA LYS 6 -2.960 2.150 3.559 43 HB2 LYS 6 2HB LYS 6 -5.640 1.555 3.614 44 HB3 LYS 6 1HB LYS 6 -4.929 -0.017 3.982 45 HG2 LYS 6 2HG LYS 6 -3.453 1.293 5.674 46 HG3 LYS 6 1HG LYS 6 -4.656 2.571 5.502 47 HD2 LYS 6 2HD LYS 6 -5.704 -0.175 5.954 48 HD3 LYS 6 1HD LYS 6 -4.892 0.590 7.320 49 HE2 LYS 6 2HE LYS 6 -6.832 2.292 5.827 50 HE3 LYS 6 1HE LYS 6 -7.513 0.990 6.821 51 HZ1 LYS 6 3HZ LYS 6 -5.490 2.970 7.732 52 HZ2 LYS 6 1HZ LYS 6 -6.158 1.728 8.674 53 HZ3 LYS 6 2HZ LYS 6 -7.141 3.003 8.133 54 H LEU 7 H LEU 7 -3.524 -0.073 0.996 55 HA LEU 7 HA LEU 7 -1.670 -2.067 2.161 56 HB2 LEU 7 2HB LEU 7 -3.080 -3.583 1.207 57 HB3 LEU 7 1HB LEU 7 -4.175 -2.232 0.947 58 HG LEU 7 HG LEU 7 -2.844 -1.842 -1.239 59 HD11 LEU 7 1HD1 LEU 7 -2.214 -4.453 -1.872 60 HD12 LEU 7 2HD1 LEU 7 -1.652 -4.322 -0.206 61 HD13 LEU 7 3HD1 LEU 7 -1.045 -3.210 -1.432 62 HD21 LEU 7 3HD2 LEU 7 -4.575 -2.879 -2.298 63 HD22 LEU 7 1HD2 LEU 7 -5.163 -3.169 -0.661 64 HD23 LEU 7 2HD2 LEU 7 -4.259 -4.423 -1.508 65 H MET 8 H MET 8 -2.232 0.097 -0.569 66 HA MET 8 HA MET 8 -0.070 -0.780 -2.239 67 HB2 MET 8 2HB MET 8 -2.060 0.602 -2.888 68 HB3 MET 8 1HB MET 8 -1.363 1.951 -1.990 69 HG2 MET 8 2HG MET 8 -0.484 2.440 -4.057 70 HG3 MET 8 1HG MET 8 0.767 1.329 -3.500 71 HE1 MET 8 3HE MET 8 -2.745 0.959 -6.112 72 HE2 MET 8 1HE MET 8 -1.370 1.602 -7.020 73 HE3 MET 8 2HE MET 8 -1.855 2.349 -5.500 74 H LYS 9 H LYS 9 -0.306 1.723 0.285 75 HA LYS 9 HA LYS 9 2.161 3.027 0.003 76 HB2 LYS 9 2HB LYS 9 0.118 2.646 1.972 77 HB3 LYS 9 1HB LYS 9 1.676 2.477 2.778 78 HG2 LYS 9 2HG LYS 9 1.036 4.821 2.814 79 HG3 LYS 9 1HG LYS 9 2.402 4.625 1.716 80 HD2 LYS 9 2HD LYS 9 0.387 4.238 -0.032 81 HD3 LYS 9 1HD LYS 9 -0.432 5.301 1.112 82 HE2 LYS 9 2HE LYS 9 1.293 7.001 0.860 83 HE3 LYS 9 1HE LYS 9 2.257 5.917 -0.163 84 HZ1 LYS 9 3HZ LYS 9 -0.519 6.799 -0.753 85 HZ2 LYS 9 1HZ LYS 9 0.441 5.800 -1.731 86 HZ3 LYS 9 2HZ LYS 9 0.877 7.425 -1.492 87 H ALA 10 H ALA 10 1.524 -0.229 1.140 88 HA ALA 10 HA ALA 10 4.172 -0.682 2.269 89 HB1 ALA 10 1HB ALA 10 1.772 -1.761 2.665 90 HB2 ALA 10 2HB ALA 10 3.236 -2.720 2.878 91 HB3 ALA 10 3HB ALA 10 2.309 -2.848 1.383 92 H PHE 11 H PHE 11 2.751 -0.826 -0.882 93 HA PHE 11 HA PHE 11 4.794 -2.692 -1.924 94 HB2 PHE 11 2HB PHE 11 2.392 -1.247 -3.085 95 HB3 PHE 11 1HB PHE 11 3.404 -2.351 -4.013 96 HD1 PHE 11 2HD PHE 11 1.924 -2.427 -0.544 97 HD2 PHE 11 1HD PHE 11 2.378 -4.417 -4.321 98 HE1 PHE 11 2HE PHE 11 0.622 -4.334 0.320 99 HE2 PHE 11 1HE PHE 11 1.064 -6.332 -3.453 100 HZ PHE 11 HZ PHE 11 0.189 -6.298 -1.137 101 H GLU 12 H GLU 12 4.692 0.518 -1.183 102 HA GLU 12 HA GLU 12 6.686 1.189 -3.317 103 HB2 GLU 12 2HB GLU 12 4.012 2.180 -2.930 104 HB3 GLU 12 1HB GLU 12 5.153 3.496 -2.649 105 HG2 GLU 12 2HG GLU 12 5.870 3.523 -4.825 106 HG3 GLU 12 1HG GLU 12 5.702 1.776 -5.009 107 H SER 13 H SER 13 5.283 2.029 -0.154 108 HA SER 13 HA SER 13 7.611 3.687 0.530 109 HB2 SER 13 2HB SER 13 5.282 2.946 2.288 110 HB3 SER 13 1HB SER 13 6.261 4.408 2.341 111 HG SER 13 HG SER 13 4.268 3.634 0.509 112 H LEU 14 H LEU 14 6.474 0.456 1.076 113 HA LEU 14 HA LEU 14 7.785 -0.129 3.545 114 HB2 LEU 14 2HB LEU 14 6.014 -1.449 2.322 115 HB3 LEU 14 1HB LEU 14 7.270 -1.976 1.202 116 HG LEU 14 HG LEU 14 8.561 -2.862 3.165 117 HD11 LEU 14 1HD1 LEU 14 6.816 -3.253 5.167 118 HD12 LEU 14 2HD1 LEU 14 6.180 -1.725 4.555 119 HD13 LEU 14 3HD1 LEU 14 7.855 -1.828 5.098 120 HD21 LEU 14 3HD2 LEU 14 7.457 -4.600 2.109 121 HD22 LEU 14 1HD2 LEU 14 5.871 -3.857 2.318 122 HD23 LEU 14 2HD2 LEU 14 6.652 -4.663 3.677 123 H LYS 15 H LYS 15 9.126 0.536 0.454 124 HA LYS 15 HA LYS 15 11.460 -1.176 0.590 125 HB2 LYS 15 2HB LYS 15 10.209 0.622 -1.194 126 HB3 LYS 15 1HB LYS 15 11.816 1.284 -0.899 127 HG2 LYS 15 2HG LYS 15 12.688 -0.255 -2.287 128 HG3 LYS 15 1HG LYS 15 12.122 -1.529 -1.208 129 HD2 LYS 15 2HD LYS 15 10.214 -1.927 -2.450 130 HD3 LYS 15 1HD LYS 15 10.131 -0.271 -3.049 131 HE2 LYS 15 2HE LYS 15 11.614 -0.678 -4.785 132 HE3 LYS 15 1HE LYS 15 12.472 -1.947 -3.888 133 HZ1 LYS 15 3HZ LYS 15 10.403 -3.285 -4.015 134 HZ2 LYS 15 1HZ LYS 15 11.112 -3.001 -5.530 135 HZ3 LYS 15 2HZ LYS 15 9.744 -2.113 -5.053 136 H SER 16 H SER 16 11.286 2.377 0.804 137 HA SER 16 HA SER 16 12.484 2.831 3.297 138 HB2 SER 16 2HB SER 16 14.308 1.767 1.244 139 HB3 SER 16 1HB SER 16 14.896 3.241 2.006 140 HG SER 16 HG SER 16 13.918 0.969 3.402 141 H PHE 17 H PHE 17 11.947 3.768 0.029 142 HA PHE 17 HA PHE 17 13.075 6.325 -0.186 143 HB2 PHE 17 2HB PHE 17 10.260 5.806 -1.109 144 HB3 PHE 17 1HB PHE 17 11.583 6.588 -1.966 145 HD1 PHE 17 1HD PHE 17 13.786 4.740 -1.857 146 HD2 PHE 17 2HD PHE 17 9.593 3.904 -2.272 147 HE1 PHE 17 1HE PHE 17 14.324 2.579 -2.951 148 HE2 PHE 17 2HE PHE 17 10.131 1.745 -3.368 149 HZ PHE 17 HZ PHE 17 12.496 1.086 -3.712 150 HN1 NH2 18 2H PHE 17 11.358 8.546 1.952 151 HN2 NH2 18 1H PHE 17 12.714 8.236 0.979 Start of MODEL 9 1 H1 MET 1 1HT MET 1 -9.628 -5.852 1.254 2 H2 MET 1 2HT MET 1 -10.066 -7.452 1.624 3 H3 MET 1 3HT MET 1 -9.440 -6.437 2.835 4 HA MET 1 HA MET 1 -12.098 -6.284 1.521 5 HB2 MET 1 2HB MET 1 -10.884 -7.011 4.141 6 HB3 MET 1 1HB MET 1 -12.427 -6.159 4.201 7 HG2 MET 1 2HG MET 1 -12.287 -8.342 2.210 8 HG3 MET 1 1HG MET 1 -12.190 -8.864 3.891 9 HE1 MET 1 3HE MET 1 -14.092 -6.868 1.224 10 HE2 MET 1 1HE MET 1 -13.930 -5.650 2.495 11 HE3 MET 1 2HE MET 1 -15.522 -6.271 2.062 12 H ALA 2 H ALA 2 -9.659 -4.561 3.448 13 HA ALA 2 HA ALA 2 -10.961 -1.986 2.723 14 HB1 ALA 2 1HB ALA 2 -11.753 -3.055 4.976 15 HB2 ALA 2 2HB ALA 2 -11.302 -1.350 4.966 16 HB3 ALA 2 3HB ALA 2 -10.169 -2.558 5.574 17 H THR 3 H THR 3 -9.391 -0.334 4.320 18 HA THR 3 HA THR 3 -7.297 0.764 4.163 19 HB THR 3 HB THR 3 -5.520 -0.670 5.107 20 HG1 THR 3 1HG THR 3 -5.926 -2.544 3.942 21 HG21 THR 3 3HG2 THR 3 -6.530 -0.906 7.170 22 HG22 THR 3 1HG2 THR 3 -7.993 -1.617 6.489 23 HG23 THR 3 2HG2 THR 3 -7.722 0.123 6.374 24 H LEU 4 H LEU 4 -8.112 0.310 1.584 25 HA LEU 4 HA LEU 4 -6.388 -1.321 -0.013 26 HB2 LEU 4 2HB LEU 4 -8.102 1.126 -0.490 27 HB3 LEU 4 1HB LEU 4 -7.216 0.352 -1.804 28 HG LEU 4 HG LEU 4 -9.154 -1.102 0.017 29 HD11 LEU 4 1HD1 LEU 4 -9.918 0.768 -1.777 30 HD12 LEU 4 2HD1 LEU 4 -10.854 -0.694 -1.469 31 HD13 LEU 4 3HD1 LEU 4 -9.767 -0.620 -2.855 32 HD21 LEU 4 3HD2 LEU 4 -7.725 -2.729 -0.866 33 HD22 LEU 4 1HD2 LEU 4 -7.469 -1.834 -2.363 34 HD23 LEU 4 2HD2 LEU 4 -8.994 -2.673 -2.090 35 H GLU 5 H GLU 5 -6.310 2.227 0.557 36 HA GLU 5 HA GLU 5 -3.837 2.696 -0.766 37 HB2 GLU 5 2HB GLU 5 -5.536 4.387 0.024 38 HB3 GLU 5 1HB GLU 5 -4.978 4.102 1.673 39 HG2 GLU 5 2HG GLU 5 -2.656 4.564 0.109 40 HG3 GLU 5 1HG GLU 5 -3.824 5.805 -0.346 41 H LYS 6 H LYS 6 -4.583 1.635 2.511 42 HA LYS 6 HA LYS 6 -1.924 1.812 3.575 43 HB2 LYS 6 2HB LYS 6 -4.489 1.149 4.435 44 HB3 LYS 6 1HB LYS 6 -3.614 -0.377 4.559 45 HG2 LYS 6 2HG LYS 6 -1.818 0.806 5.834 46 HG3 LYS 6 1HG LYS 6 -2.802 2.270 5.796 47 HD2 LYS 6 2HD LYS 6 -4.665 0.868 6.856 48 HD3 LYS 6 1HD LYS 6 -3.431 -0.356 7.156 49 HE2 LYS 6 2HE LYS 6 -2.899 0.770 9.053 50 HE3 LYS 6 1HE LYS 6 -2.306 2.093 8.029 51 HZ1 LYS 6 3HZ LYS 6 -5.157 1.695 8.764 52 HZ2 LYS 6 1HZ LYS 6 -4.501 3.009 7.916 53 HZ3 LYS 6 2HZ LYS 6 -4.115 2.779 9.555 54 H LEU 7 H LEU 7 -3.354 -0.224 1.209 55 HA LEU 7 HA LEU 7 -1.371 -2.378 1.632 56 HB2 LEU 7 2HB LEU 7 -3.020 -3.725 0.801 57 HB3 LEU 7 1HB LEU 7 -4.071 -2.345 1.095 58 HG LEU 7 HG LEU 7 -3.318 -1.588 -1.295 59 HD11 LEU 7 1HD1 LEU 7 -1.870 -3.000 -2.294 60 HD12 LEU 7 2HD1 LEU 7 -3.192 -4.162 -2.398 61 HD13 LEU 7 3HD1 LEU 7 -2.082 -4.208 -1.028 62 HD21 LEU 7 3HD2 LEU 7 -5.021 -3.891 -1.760 63 HD22 LEU 7 1HD2 LEU 7 -5.438 -2.178 -1.793 64 HD23 LEU 7 2HD2 LEU 7 -5.485 -3.069 -0.271 65 H MET 8 H MET 8 -2.247 0.228 -0.531 66 HA MET 8 HA MET 8 -0.527 -0.615 -2.722 67 HB2 MET 8 2HB MET 8 -2.514 1.409 -2.088 68 HB3 MET 8 1HB MET 8 -1.135 2.126 -2.921 69 HG2 MET 8 2HG MET 8 -1.466 0.870 -4.844 70 HG3 MET 8 1HG MET 8 -2.266 -0.439 -3.976 71 HE1 MET 8 3HE MET 8 -2.780 0.601 -6.505 72 HE2 MET 8 1HE MET 8 -3.726 2.076 -6.746 73 HE3 MET 8 2HE MET 8 -4.539 0.522 -6.580 74 H LYS 9 H LYS 9 -0.437 2.293 -0.627 75 HA LYS 9 HA LYS 9 2.196 3.114 -1.223 76 HB2 LYS 9 2HB LYS 9 0.134 3.552 0.809 77 HB3 LYS 9 1HB LYS 9 1.762 3.744 1.460 78 HG2 LYS 9 2HG LYS 9 1.469 5.872 0.633 79 HG3 LYS 9 1HG LYS 9 2.088 5.102 -0.830 80 HD2 LYS 9 2HD LYS 9 -0.283 4.622 -1.504 81 HD3 LYS 9 1HD LYS 9 -0.821 5.569 -0.116 82 HE2 LYS 9 2HE LYS 9 0.906 7.344 -1.214 83 HE3 LYS 9 1HE LYS 9 0.369 6.495 -2.678 84 HZ1 LYS 9 3HZ LYS 9 -1.911 6.810 -2.023 85 HZ2 LYS 9 1HZ LYS 9 -1.140 8.319 -2.053 86 HZ3 LYS 9 2HZ LYS 9 -1.440 7.551 -0.568 87 H ALA 10 H ALA 10 1.095 0.467 0.777 88 HA ALA 10 HA ALA 10 3.410 0.110 2.413 89 HB1 ALA 10 1HB ALA 10 1.044 -1.437 1.492 90 HB2 ALA 10 2HB ALA 10 1.637 -1.163 3.131 91 HB3 ALA 10 3HB ALA 10 2.397 -2.386 2.111 92 H PHE 11 H PHE 11 2.518 -1.280 -0.762 93 HA PHE 11 HA PHE 11 4.902 -2.867 -1.058 94 HB2 PHE 11 2HB PHE 11 3.041 -1.675 -3.137 95 HB3 PHE 11 1HB PHE 11 4.074 -3.084 -3.352 96 HD1 PHE 11 1HD PHE 11 3.398 -3.916 -0.273 97 HD2 PHE 11 2HD PHE 11 1.112 -3.112 -3.824 98 HE1 PHE 11 1HE PHE 11 1.569 -5.359 0.573 99 HE2 PHE 11 2HE PHE 11 -0.713 -4.555 -2.974 100 HZ PHE 11 HZ PHE 11 -0.485 -5.679 -0.777 101 H GLU 12 H GLU 12 4.211 0.513 -1.533 102 HA GLU 12 HA GLU 12 6.625 0.907 -3.226 103 HB2 GLU 12 2HB GLU 12 4.056 2.148 -2.810 104 HB3 GLU 12 1HB GLU 12 5.325 3.344 -2.549 105 HG2 GLU 12 2HG GLU 12 5.356 1.521 -4.954 106 HG3 GLU 12 1HG GLU 12 4.467 3.044 -4.964 107 H SER 13 H SER 13 5.281 2.059 -0.118 108 HA SER 13 HA SER 13 7.811 3.355 0.588 109 HB2 SER 13 2HB SER 13 5.270 2.947 2.177 110 HB3 SER 13 1HB SER 13 6.528 4.135 2.502 111 HG SER 13 HG SER 13 4.485 4.159 0.664 112 H LEU 14 H LEU 14 6.022 0.461 1.473 113 HA LEU 14 HA LEU 14 8.018 -0.213 3.544 114 HB2 LEU 14 2HB LEU 14 5.224 -0.616 3.108 115 HB3 LEU 14 1HB LEU 14 5.988 -2.203 3.185 116 HG LEU 14 HG LEU 14 5.314 -1.473 5.431 117 HD11 LEU 14 1HD1 LEU 14 7.542 -2.711 4.928 118 HD12 LEU 14 2HD1 LEU 14 7.329 -2.000 6.528 119 HD13 LEU 14 3HD1 LEU 14 8.310 -1.172 5.319 120 HD21 LEU 14 3HD2 LEU 14 5.321 0.799 5.667 121 HD22 LEU 14 1HD2 LEU 14 6.650 1.013 4.529 122 HD23 LEU 14 2HD2 LEU 14 6.983 0.546 6.196 123 H LYS 15 H LYS 15 9.100 -0.263 0.965 124 HA LYS 15 HA LYS 15 8.955 -2.942 -0.188 125 HB2 LYS 15 2HB LYS 15 9.512 -0.542 -1.179 126 HB3 LYS 15 1HB LYS 15 11.158 -0.990 -0.728 127 HG2 LYS 15 2HG LYS 15 10.322 -3.288 -1.939 128 HG3 LYS 15 1HG LYS 15 9.426 -2.082 -2.864 129 HD2 LYS 15 2HD LYS 15 11.520 -0.853 -3.299 130 HD3 LYS 15 1HD LYS 15 12.419 -2.057 -2.376 131 HE2 LYS 15 2HE LYS 15 12.181 -3.693 -4.018 132 HE3 LYS 15 1HE LYS 15 10.681 -2.982 -4.648 133 HZ1 LYS 15 3HZ LYS 15 12.704 -2.559 -6.041 134 HZ2 LYS 15 1HZ LYS 15 13.311 -1.613 -4.771 135 HZ3 LYS 15 2HZ LYS 15 11.871 -1.161 -5.553 136 H SER 16 H SER 16 11.473 -1.097 1.528 137 HA SER 16 HA SER 16 12.416 -3.208 3.169 138 HB2 SER 16 2HB SER 16 13.233 -3.257 0.350 139 HB3 SER 16 1HB SER 16 14.599 -3.304 1.461 140 HG SER 16 HG SER 16 12.799 -5.222 0.862 141 H PHE 17 H PHE 17 12.755 -0.151 1.691 142 HA PHE 17 HA PHE 17 15.249 0.870 2.274 143 HB2 PHE 17 2HB PHE 17 12.864 2.434 3.195 144 HB3 PHE 17 1HB PHE 17 14.214 2.950 2.196 145 HD1 PHE 17 1HD PHE 17 14.384 1.844 -0.184 146 HD2 PHE 17 2HD PHE 17 10.816 1.923 2.203 147 HE1 PHE 17 1HE PHE 17 13.017 1.439 -2.214 148 HE2 PHE 17 2HE PHE 17 9.449 1.519 0.175 149 HZ PHE 17 HZ PHE 17 10.550 1.278 -2.034 150 HN1 NH2 18 2H PHE 17 15.800 0.438 5.750 151 HN2 NH2 18 1H PHE 17 16.359 0.153 4.174 Start of MODEL 10 1 H1 MET 1 1HT MET 1 -14.539 0.209 6.456 2 H2 MET 1 2HT MET 1 -14.303 0.991 7.945 3 H3 MET 1 3HT MET 1 -13.044 0.087 7.246 4 HA MET 1 HA MET 1 -14.210 2.498 5.956 5 HB2 MET 1 2HB MET 1 -13.168 2.702 8.325 6 HB3 MET 1 1HB MET 1 -11.638 2.334 7.530 7 HG2 MET 1 2HG MET 1 -11.904 4.248 6.041 8 HG3 MET 1 1HG MET 1 -13.498 4.587 6.717 9 HE1 MET 1 3HE MET 1 -9.903 5.328 6.716 10 HE2 MET 1 1HE MET 1 -9.955 6.717 7.810 11 HE3 MET 1 2HE MET 1 -11.067 6.624 6.448 12 H ALA 2 H ALA 2 -13.159 -0.305 5.109 13 HA ALA 2 HA ALA 2 -11.777 -1.171 3.400 14 HB1 ALA 2 1HB ALA 2 -11.439 1.620 2.374 15 HB2 ALA 2 2HB ALA 2 -13.077 0.974 2.483 16 HB3 ALA 2 3HB ALA 2 -11.868 0.151 1.496 17 H THR 3 H THR 3 -9.523 -0.670 2.259 18 HA THR 3 HA THR 3 -7.628 0.981 3.719 19 HB THR 3 HB THR 3 -8.027 -0.782 5.379 20 HG1 THR 3 1HG THR 3 -5.907 -1.394 5.619 21 HG21 THR 3 3HG2 THR 3 -7.288 -2.647 3.108 22 HG22 THR 3 1HG2 THR 3 -8.850 -2.542 3.921 23 HG23 THR 3 2HG2 THR 3 -7.441 -3.145 4.794 24 H LEU 4 H LEU 4 -8.235 0.676 0.973 25 HA LEU 4 HA LEU 4 -6.441 -1.127 -0.375 26 HB2 LEU 4 2HB LEU 4 -7.974 1.372 -1.114 27 HB3 LEU 4 1HB LEU 4 -6.978 0.519 -2.293 28 HG LEU 4 HG LEU 4 -8.647 -1.358 -0.847 29 HD11 LEU 4 1HD1 LEU 4 -10.779 -0.465 -2.066 30 HD12 LEU 4 2HD1 LEU 4 -9.950 1.091 -2.016 31 HD13 LEU 4 3HD1 LEU 4 -10.328 0.245 -0.516 32 HD21 LEU 4 3HD2 LEU 4 -9.239 -2.046 -3.097 33 HD22 LEU 4 1HD2 LEU 4 -7.523 -1.643 -3.083 34 HD23 LEU 4 2HD2 LEU 4 -8.689 -0.506 -3.758 35 H GLU 5 H GLU 5 -6.273 2.431 0.124 36 HA GLU 5 HA GLU 5 -3.665 2.788 -0.929 37 HB2 GLU 5 2HB GLU 5 -5.557 4.196 0.869 38 HB3 GLU 5 1HB GLU 5 -3.870 4.683 1.030 39 HG2 GLU 5 2HG GLU 5 -3.761 5.055 -1.422 40 HG3 GLU 5 1HG GLU 5 -5.469 4.630 -1.546 41 H LYS 6 H LYS 6 -4.759 1.793 2.273 42 HA LYS 6 HA LYS 6 -2.199 1.876 3.569 43 HB2 LYS 6 2HB LYS 6 -4.898 1.216 4.140 44 HB3 LYS 6 1HB LYS 6 -3.950 -0.219 4.531 45 HG2 LYS 6 2HG LYS 6 -3.663 0.889 6.518 46 HG3 LYS 6 1HG LYS 6 -2.356 1.665 5.622 47 HD2 LYS 6 2HD LYS 6 -3.864 3.509 4.997 48 HD3 LYS 6 1HD LYS 6 -5.182 2.735 5.876 49 HE2 LYS 6 2HE LYS 6 -4.439 4.121 7.568 50 HE3 LYS 6 1HE LYS 6 -3.294 2.791 7.831 51 HZ1 LYS 6 3HZ LYS 6 -1.759 3.842 6.296 52 HZ2 LYS 6 1HZ LYS 6 -2.133 4.906 7.562 53 HZ3 LYS 6 2HZ LYS 6 -2.849 5.119 6.037 54 H LEU 7 H LEU 7 -3.486 -0.129 1.103 55 HA LEU 7 HA LEU 7 -1.659 -2.365 1.749 56 HB2 LEU 7 2HB LEU 7 -3.280 -3.652 0.787 57 HB3 LEU 7 1HB LEU 7 -4.290 -2.222 0.960 58 HG LEU 7 HG LEU 7 -3.283 -1.546 -1.361 59 HD11 LEU 7 1HD1 LEU 7 -1.786 -3.769 -1.028 60 HD12 LEU 7 2HD1 LEU 7 -2.245 -3.160 -2.617 61 HD13 LEU 7 3HD1 LEU 7 -3.162 -4.472 -1.877 62 HD21 LEU 7 3HD2 LEU 7 -5.033 -3.770 -1.972 63 HD22 LEU 7 1HD2 LEU 7 -5.381 -2.042 -2.027 64 HD23 LEU 7 2HD2 LEU 7 -5.598 -2.937 -0.524 65 H MET 8 H MET 8 -2.198 0.231 -0.536 66 HA MET 8 HA MET 8 -0.268 -0.753 -2.497 67 HB2 MET 8 2HB MET 8 -2.368 0.617 -2.926 68 HB3 MET 8 1HB MET 8 -1.521 1.987 -2.208 69 HG2 MET 8 2HG MET 8 0.039 2.106 -3.943 70 HG3 MET 8 1HG MET 8 -0.212 0.425 -4.415 71 HE1 MET 8 3HE MET 8 -1.336 0.265 -6.999 72 HE2 MET 8 1HE MET 8 0.033 1.302 -6.575 73 HE3 MET 8 2HE MET 8 -1.258 1.918 -7.604 74 H LYS 9 H LYS 9 -0.421 1.972 -0.179 75 HA LYS 9 HA LYS 9 2.105 3.123 -0.617 76 HB2 LYS 9 2HB LYS 9 0.093 2.936 1.519 77 HB3 LYS 9 1HB LYS 9 1.721 3.246 2.124 78 HG2 LYS 9 2HG LYS 9 1.825 5.322 1.173 79 HG3 LYS 9 1HG LYS 9 0.911 4.827 -0.252 80 HD2 LYS 9 2HD LYS 9 -1.098 4.655 1.422 81 HD3 LYS 9 1HD LYS 9 -0.111 5.712 2.433 82 HE2 LYS 9 2HE LYS 9 -1.416 7.222 1.140 83 HE3 LYS 9 1HE LYS 9 0.130 7.164 0.270 84 HZ1 LYS 9 3HZ LYS 9 -2.124 5.321 -0.298 85 HZ2 LYS 9 1HZ LYS 9 -0.714 5.542 -1.215 86 HZ3 LYS 9 2HZ LYS 9 -1.883 6.773 -1.147 87 H ALA 10 H ALA 10 1.306 0.089 0.942 88 HA ALA 10 HA ALA 10 3.816 -0.292 2.316 89 HB1 ALA 10 1HB ALA 10 2.157 -1.649 3.161 90 HB2 ALA 10 2HB ALA 10 2.817 -2.779 1.979 91 HB3 ALA 10 3HB ALA 10 1.378 -1.837 1.590 92 H PHE 11 H PHE 11 2.583 -1.144 -0.904 93 HA PHE 11 HA PHE 11 4.866 -2.785 -1.625 94 HB2 PHE 11 2HB PHE 11 2.784 -1.357 -3.305 95 HB3 PHE 11 1HB PHE 11 3.788 -2.702 -3.833 96 HD1 PHE 11 1HD PHE 11 3.425 -3.828 -0.733 97 HD2 PHE 11 2HD PHE 11 0.862 -2.857 -4.045 98 HE1 PHE 11 1HE PHE 11 1.719 -5.409 0.120 99 HE2 PHE 11 2HE PHE 11 -0.841 -4.440 -3.188 100 HZ PHE 11 HZ PHE 11 -0.412 -5.717 -1.107 101 H GLU 12 H GLU 12 4.434 0.580 -1.311 102 HA GLU 12 HA GLU 12 6.686 1.114 -3.223 103 HB2 GLU 12 2HB GLU 12 4.063 2.252 -2.807 104 HB3 GLU 12 1HB GLU 12 5.292 3.488 -2.542 105 HG2 GLU 12 2HG GLU 12 6.133 3.308 -4.719 106 HG3 GLU 12 1HG GLU 12 5.482 1.683 -4.941 107 H SER 13 H SER 13 5.290 1.998 -0.061 108 HA SER 13 HA SER 13 7.708 3.501 0.662 109 HB2 SER 13 2HB SER 13 5.107 3.881 1.156 110 HB3 SER 13 1HB SER 13 5.499 2.914 2.575 111 HG SER 13 HG SER 13 6.232 5.483 1.902 112 H LEU 14 H LEU 14 6.341 0.349 1.230 113 HA LEU 14 HA LEU 14 8.054 -0.172 3.557 114 HB2 LEU 14 2HB LEU 14 5.606 -1.025 2.784 115 HB3 LEU 14 1HB LEU 14 6.595 -2.354 2.175 116 HG LEU 14 HG LEU 14 7.682 -2.449 4.469 117 HD11 LEU 14 1HD1 LEU 14 5.897 -1.462 6.200 118 HD12 LEU 14 2HD1 LEU 14 5.627 -0.322 4.882 119 HD13 LEU 14 3HD1 LEU 14 7.233 -0.484 5.593 120 HD21 LEU 14 3HD2 LEU 14 4.819 -3.104 3.869 121 HD22 LEU 14 1HD2 LEU 14 5.412 -3.359 5.511 122 HD23 LEU 14 2HD2 LEU 14 6.178 -4.191 4.157 123 H LYS 15 H LYS 15 9.030 0.247 0.592 124 HA LYS 15 HA LYS 15 10.172 -2.195 -0.343 125 HB2 LYS 15 2HB LYS 15 9.931 0.316 -1.259 126 HB3 LYS 15 1HB LYS 15 11.600 0.390 -0.692 127 HG2 LYS 15 2HG LYS 15 11.939 -0.395 -2.846 128 HG3 LYS 15 1HG LYS 15 11.788 -1.923 -1.978 129 HD2 LYS 15 2HD LYS 15 9.187 -1.484 -2.491 130 HD3 LYS 15 1HD LYS 15 9.886 -0.619 -3.860 131 HE2 LYS 15 2HE LYS 15 11.164 -2.630 -4.502 132 HE3 LYS 15 1HE LYS 15 10.481 -3.506 -3.118 133 HZ1 LYS 15 3HZ LYS 15 8.985 -2.296 -5.381 134 HZ2 LYS 15 1HZ LYS 15 8.248 -2.910 -3.983 135 HZ3 LYS 15 2HZ LYS 15 9.114 -3.949 -5.012 136 H SER 16 H SER 16 11.685 0.454 1.472 137 HA SER 16 HA SER 16 13.096 -1.093 3.374 138 HB2 SER 16 2HB SER 16 15.386 -0.658 2.012 139 HB3 SER 16 1HB SER 16 14.466 -2.148 1.832 140 HG SER 16 HG SER 16 14.816 -0.031 0.092 141 H PHE 17 H PHE 17 13.302 1.572 1.130 142 HA PHE 17 HA PHE 17 14.842 3.338 2.822 143 HB2 PHE 17 2HB PHE 17 13.869 5.051 1.122 144 HB3 PHE 17 1HB PHE 17 14.912 3.775 0.501 145 HD1 PHE 17 1HD PHE 17 11.260 4.287 1.302 146 HD2 PHE 17 2HD PHE 17 14.184 2.646 -1.384 147 HE1 PHE 17 1HE PHE 17 9.451 3.504 -0.198 148 HE2 PHE 17 2HE PHE 17 12.373 1.865 -2.883 149 HZ PHE 17 HZ PHE 17 10.007 2.298 -2.292 150 HN1 NH2 18 2H PHE 17 12.254 5.482 4.238 151 HN2 NH2 18 1H PHE 17 13.767 5.584 3.476 Start of MODEL 11 1 H1 MET 1 1HT MET 1 -16.043 -1.004 2.881 2 H2 MET 1 2HT MET 1 -14.963 0.105 3.579 3 H3 MET 1 3HT MET 1 -15.994 -0.815 4.565 4 HA MET 1 HA MET 1 -13.789 -1.757 4.674 5 HB2 MET 1 2HB MET 1 -16.110 -3.086 3.346 6 HB3 MET 1 1HB MET 1 -14.595 -3.988 3.409 7 HG2 MET 1 2HG MET 1 -14.605 -3.208 5.937 8 HG3 MET 1 1HG MET 1 -16.340 -3.056 5.661 9 HE1 MET 1 3HE MET 1 -16.579 -5.640 3.330 10 HE2 MET 1 1HE MET 1 -17.626 -4.673 4.377 11 HE3 MET 1 2HE MET 1 -17.545 -6.421 4.579 12 H ALA 2 H ALA 2 -12.151 -0.709 3.421 13 HA ALA 2 HA ALA 2 -11.714 -1.918 0.722 14 HB1 ALA 2 1HB ALA 2 -11.935 0.097 -0.290 15 HB2 ALA 2 2HB ALA 2 -10.909 0.883 0.911 16 HB3 ALA 2 3HB ALA 2 -12.634 0.676 1.222 17 H THR 3 H THR 3 -10.094 0.573 2.721 18 HA THR 3 HA THR 3 -7.847 0.721 3.442 19 HB THR 3 HB THR 3 -8.085 -2.294 3.573 20 HG1 THR 3 1HG THR 3 -9.713 -1.975 4.833 21 HG21 THR 3 3HG2 THR 3 -5.991 -0.749 4.231 22 HG22 THR 3 1HG2 THR 3 -6.415 -2.197 5.144 23 HG23 THR 3 2HG2 THR 3 -6.913 -0.609 5.727 24 H LEU 4 H LEU 4 -8.150 0.674 0.621 25 HA LEU 4 HA LEU 4 -6.280 -1.246 -0.526 26 HB2 LEU 4 2HB LEU 4 -8.008 1.025 -1.418 27 HB3 LEU 4 1HB LEU 4 -6.690 0.530 -2.482 28 HG LEU 4 HG LEU 4 -8.312 -1.679 -1.356 29 HD11 LEU 4 1HD1 LEU 4 -9.450 0.489 -3.086 30 HD12 LEU 4 2HD1 LEU 4 -10.227 -0.439 -1.803 31 HD13 LEU 4 3HD1 LEU 4 -9.944 -1.177 -3.379 32 HD21 LEU 4 3HD2 LEU 4 -7.873 -1.334 -4.267 33 HD22 LEU 4 1HD2 LEU 4 -7.587 -2.743 -3.245 34 HD23 LEU 4 2HD2 LEU 4 -6.406 -1.434 -3.291 35 H GLU 5 H GLU 5 -6.268 2.324 -0.107 36 HA GLU 5 HA GLU 5 -3.614 2.768 -0.989 37 HB2 GLU 5 2HB GLU 5 -5.675 4.120 0.643 38 HB3 GLU 5 1HB GLU 5 -4.025 4.648 0.975 39 HG2 GLU 5 2HG GLU 5 -3.662 5.255 -1.315 40 HG3 GLU 5 1HG GLU 5 -5.152 4.463 -1.826 41 H LYS 6 H LYS 6 -4.862 1.827 2.181 42 HA LYS 6 HA LYS 6 -2.378 1.975 3.607 43 HB2 LYS 6 2HB LYS 6 -5.103 1.187 4.006 44 HB3 LYS 6 1HB LYS 6 -4.074 -0.126 4.577 45 HG2 LYS 6 2HG LYS 6 -2.838 1.397 6.012 46 HG3 LYS 6 1HG LYS 6 -3.718 2.781 5.362 47 HD2 LYS 6 2HD LYS 6 -5.029 2.436 7.210 48 HD3 LYS 6 1HD LYS 6 -5.806 1.258 6.152 49 HE2 LYS 6 2HE LYS 6 -5.009 -0.514 7.353 50 HE3 LYS 6 1HE LYS 6 -3.416 0.239 7.571 51 HZ1 LYS 6 3HZ LYS 6 -4.821 0.091 9.635 52 HZ2 LYS 6 1HZ LYS 6 -5.865 1.222 8.925 53 HZ3 LYS 6 2HZ LYS 6 -4.254 1.647 9.254 54 H LEU 7 H LEU 7 -3.476 -0.111 1.113 55 HA LEU 7 HA LEU 7 -1.601 -2.262 1.906 56 HB2 LEU 7 2HB LEU 7 -3.177 -3.648 1.018 57 HB3 LEU 7 1HB LEU 7 -4.231 -2.241 1.060 58 HG LEU 7 HG LEU 7 -3.211 -1.695 -1.273 59 HD11 LEU 7 1HD1 LEU 7 -2.048 -3.327 -2.393 60 HD12 LEU 7 2HD1 LEU 7 -2.900 -4.638 -1.577 61 HD13 LEU 7 3HD1 LEU 7 -1.590 -3.791 -0.753 62 HD21 LEU 7 3HD2 LEU 7 -4.822 -4.111 -1.652 63 HD22 LEU 7 1HD2 LEU 7 -5.206 -2.437 -2.049 64 HD23 LEU 7 2HD2 LEU 7 -5.489 -3.043 -0.418 65 H MET 8 H MET 8 -2.241 0.177 -0.534 66 HA MET 8 HA MET 8 -0.294 -0.811 -2.454 67 HB2 MET 8 2HB MET 8 -2.400 1.089 -2.293 68 HB3 MET 8 1HB MET 8 -0.944 1.985 -2.727 69 HG2 MET 8 2HG MET 8 -0.536 0.145 -4.477 70 HG3 MET 8 1HG MET 8 -2.207 -0.340 -4.184 71 HE1 MET 8 3HE MET 8 -1.078 1.010 -7.265 72 HE2 MET 8 1HE MET 8 -2.827 1.206 -7.440 73 HE3 MET 8 2HE MET 8 -2.174 -0.184 -6.575 74 H LYS 9 H LYS 9 -0.395 1.961 -0.185 75 HA LYS 9 HA LYS 9 2.140 3.074 -0.656 76 HB2 LYS 9 2HB LYS 9 0.160 2.915 1.521 77 HB3 LYS 9 1HB LYS 9 1.799 3.251 2.079 78 HG2 LYS 9 2HG LYS 9 1.308 5.409 1.564 79 HG3 LYS 9 1HG LYS 9 1.613 4.910 -0.100 80 HD2 LYS 9 2HD LYS 9 -0.854 4.233 -0.195 81 HD3 LYS 9 1HD LYS 9 -1.049 5.119 1.318 82 HE2 LYS 9 2HE LYS 9 0.113 6.327 -1.217 83 HE3 LYS 9 1HE LYS 9 -1.566 6.537 -0.684 84 HZ1 LYS 9 3HZ LYS 9 -0.334 8.341 0.211 85 HZ2 LYS 9 1HZ LYS 9 0.901 7.320 0.768 86 HZ3 LYS 9 2HZ LYS 9 -0.633 7.274 1.499 87 H ALA 10 H ALA 10 1.314 0.089 0.999 88 HA ALA 10 HA ALA 10 3.821 -0.314 2.346 89 HB1 ALA 10 1HB ALA 10 2.229 -2.632 1.387 90 HB2 ALA 10 2HB ALA 10 1.356 -1.449 2.361 91 HB3 ALA 10 3HB ALA 10 2.783 -2.252 3.018 92 H PHE 11 H PHE 11 2.603 -1.150 -0.882 93 HA PHE 11 HA PHE 11 4.919 -2.762 -1.601 94 HB2 PHE 11 2HB PHE 11 2.782 -1.400 -3.271 95 HB3 PHE 11 1HB PHE 11 3.824 -2.713 -3.806 96 HD1 PHE 11 1HD PHE 11 3.511 -3.840 -0.695 97 HD2 PHE 11 2HD PHE 11 0.912 -2.969 -4.007 98 HE1 PHE 11 1HE PHE 11 1.859 -5.474 0.166 99 HE2 PHE 11 2HE PHE 11 -0.735 -4.604 -3.142 100 HZ PHE 11 HZ PHE 11 -0.262 -5.858 -1.056 101 H GLU 12 H GLU 12 4.390 0.595 -1.312 102 HA GLU 12 HA GLU 12 6.562 1.193 -3.293 103 HB2 GLU 12 2HB GLU 12 3.962 2.298 -2.703 104 HB3 GLU 12 1HB GLU 12 5.193 3.536 -2.461 105 HG2 GLU 12 2HG GLU 12 6.116 2.575 -4.764 106 HG3 GLU 12 1HG GLU 12 4.434 2.079 -4.961 107 H SER 13 H SER 13 5.350 2.012 -0.032 108 HA SER 13 HA SER 13 7.860 3.432 0.570 109 HB2 SER 13 2HB SER 13 5.099 3.400 1.474 110 HB3 SER 13 1HB SER 13 6.219 3.367 2.832 111 HG SER 13 HG SER 13 6.348 5.175 0.643 112 H LEU 14 H LEU 14 6.329 0.375 1.255 113 HA LEU 14 HA LEU 14 8.147 -0.213 3.489 114 HB2 LEU 14 2HB LEU 14 5.582 -0.907 2.841 115 HB3 LEU 14 1HB LEU 14 6.467 -2.346 2.335 116 HG LEU 14 HG LEU 14 7.650 -1.916 4.724 117 HD11 LEU 14 1HD1 LEU 14 4.837 -1.334 5.493 118 HD12 LEU 14 2HD1 LEU 14 5.766 0.015 4.842 119 HD13 LEU 14 3HD1 LEU 14 6.341 -0.844 6.272 120 HD21 LEU 14 3HD2 LEU 14 4.991 -3.261 4.856 121 HD22 LEU 14 1HD2 LEU 14 6.575 -3.853 5.358 122 HD23 LEU 14 2HD2 LEU 14 6.132 -3.858 3.651 123 H LYS 15 H LYS 15 9.069 0.120 0.565 124 HA LYS 15 HA LYS 15 9.855 -2.402 -0.511 125 HB2 LYS 15 2HB LYS 15 10.030 0.273 -1.163 126 HB3 LYS 15 1HB LYS 15 11.715 -0.158 -0.867 127 HG2 LYS 15 2HG LYS 15 11.580 -0.792 -3.076 128 HG3 LYS 15 1HG LYS 15 11.019 -2.290 -2.332 129 HD2 LYS 15 2HD LYS 15 8.657 -1.331 -2.503 130 HD3 LYS 15 1HD LYS 15 9.343 -0.081 -3.541 131 HE2 LYS 15 2HE LYS 15 9.671 -1.534 -5.293 132 HE3 LYS 15 1HE LYS 15 10.063 -2.893 -4.220 133 HZ1 LYS 15 3HZ LYS 15 7.912 -3.306 -5.115 134 HZ2 LYS 15 1HZ LYS 15 7.381 -1.736 -4.751 135 HZ3 LYS 15 2HZ LYS 15 7.693 -2.838 -3.496 136 H SER 16 H SER 16 11.742 -0.074 1.402 137 HA SER 16 HA SER 16 12.955 -1.823 3.237 138 HB2 SER 16 2HB SER 16 13.992 -1.971 0.480 139 HB3 SER 16 1HB SER 16 15.243 -1.739 1.698 140 HG SER 16 HG SER 16 14.698 -3.617 2.631 141 H PHE 17 H PHE 17 12.909 1.071 1.418 142 HA PHE 17 HA PHE 17 15.194 2.502 2.150 143 HB2 PHE 17 2HB PHE 17 12.462 3.768 2.256 144 HB3 PHE 17 1HB PHE 17 13.938 4.383 1.524 145 HD1 PHE 17 1HD PHE 17 14.876 2.238 -0.178 146 HD2 PHE 17 2HD PHE 17 10.846 3.521 0.580 147 HE1 PHE 17 1HE PHE 17 14.164 1.294 -2.359 148 HE2 PHE 17 2HE PHE 17 10.139 2.581 -1.603 149 HZ PHE 17 HZ PHE 17 11.798 1.474 -3.075 150 HN1 NH2 18 2H PHE 17 12.825 2.805 5.524 151 HN2 NH2 18 1H PHE 17 12.108 2.392 4.042 Start of MODEL 12 1 H1 MET 1 1HT MET 1 -15.110 -0.882 6.140 2 H2 MET 1 2HT MET 1 -15.363 0.708 5.599 3 H3 MET 1 3HT MET 1 -15.575 0.322 7.240 4 HA MET 1 HA MET 1 -13.485 1.418 7.087 5 HB2 MET 1 2HB MET 1 -13.969 -1.130 8.058 6 HB3 MET 1 1HB MET 1 -12.496 -1.352 7.115 7 HG2 MET 1 2HG MET 1 -11.251 0.042 8.468 8 HG3 MET 1 1HG MET 1 -12.642 1.034 8.904 9 HE1 MET 1 3HE MET 1 -10.559 0.439 10.665 10 HE2 MET 1 1HE MET 1 -10.154 -1.283 10.669 11 HE3 MET 1 2HE MET 1 -10.941 -0.556 12.068 12 H ALA 2 H ALA 2 -12.223 2.261 5.481 13 HA ALA 2 HA ALA 2 -11.708 0.646 3.030 14 HB1 ALA 2 1HB ALA 2 -11.718 2.680 1.977 15 HB2 ALA 2 2HB ALA 2 -10.793 3.455 3.263 16 HB3 ALA 2 3HB ALA 2 -12.532 3.217 3.447 17 H THR 3 H THR 3 -9.749 -0.364 2.858 18 HA THR 3 HA THR 3 -7.368 0.902 4.155 19 HB THR 3 HB THR 3 -8.248 -0.855 5.625 20 HG1 THR 3 1HG THR 3 -6.017 -1.841 4.186 21 HG21 THR 3 3HG2 THR 3 -7.916 -3.258 4.380 22 HG22 THR 3 1HG2 THR 3 -8.506 -2.272 3.042 23 HG23 THR 3 2HG2 THR 3 -9.465 -2.426 4.513 24 H LEU 4 H LEU 4 -8.076 1.039 1.401 25 HA LEU 4 HA LEU 4 -6.577 -1.010 -0.050 26 HB2 LEU 4 2HB LEU 4 -8.183 1.453 -0.669 27 HB3 LEU 4 1HB LEU 4 -7.141 0.779 -1.920 28 HG LEU 4 HG LEU 4 -9.440 -0.124 -2.072 29 HD11 LEU 4 1HD1 LEU 4 -7.315 -1.492 -2.584 30 HD12 LEU 4 2HD1 LEU 4 -8.816 -2.390 -2.363 31 HD13 LEU 4 3HD1 LEU 4 -7.631 -2.319 -1.060 32 HD21 LEU 4 3HD2 LEU 4 -9.756 0.052 0.485 33 HD22 LEU 4 1HD2 LEU 4 -8.926 -1.502 0.567 34 HD23 LEU 4 2HD2 LEU 4 -10.447 -1.360 -0.316 35 H GLU 5 H GLU 5 -6.242 2.535 0.422 36 HA GLU 5 HA GLU 5 -3.708 2.807 -0.823 37 HB2 GLU 5 2HB GLU 5 -5.561 4.382 0.573 38 HB3 GLU 5 1HB GLU 5 -4.086 4.497 1.532 39 HG2 GLU 5 2HG GLU 5 -2.999 5.699 -0.059 40 HG3 GLU 5 1HG GLU 5 -3.642 4.714 -1.374 41 H LYS 6 H LYS 6 -4.599 1.818 2.445 42 HA LYS 6 HA LYS 6 -1.963 1.807 3.570 43 HB2 LYS 6 2HB LYS 6 -4.541 1.381 4.412 44 HB3 LYS 6 1HB LYS 6 -3.895 -0.261 4.432 45 HG2 LYS 6 2HG LYS 6 -2.337 0.219 6.071 46 HG3 LYS 6 1HG LYS 6 -2.222 1.918 5.611 47 HD2 LYS 6 2HD LYS 6 -3.382 1.822 7.725 48 HD3 LYS 6 1HD LYS 6 -4.571 2.227 6.486 49 HE2 LYS 6 2HE LYS 6 -5.770 0.483 7.346 50 HE3 LYS 6 1HE LYS 6 -4.611 -0.550 6.486 51 HZ1 LYS 6 3HZ LYS 6 -4.207 0.540 9.222 52 HZ2 LYS 6 1HZ LYS 6 -3.167 -0.515 8.396 53 HZ3 LYS 6 2HZ LYS 6 -4.706 -1.048 8.882 54 H LEU 7 H LEU 7 -3.464 -0.129 1.159 55 HA LEU 7 HA LEU 7 -1.650 -2.414 1.621 56 HB2 LEU 7 2HB LEU 7 -3.343 -3.624 0.676 57 HB3 LEU 7 1HB LEU 7 -4.309 -2.180 0.959 58 HG LEU 7 HG LEU 7 -3.361 -1.433 -1.377 59 HD11 LEU 7 1HD1 LEU 7 -3.409 -4.359 -1.961 60 HD12 LEU 7 2HD1 LEU 7 -1.945 -3.700 -1.231 61 HD13 LEU 7 3HD1 LEU 7 -2.523 -3.067 -2.772 62 HD21 LEU 7 3HD2 LEU 7 -5.233 -3.284 -2.258 63 HD22 LEU 7 1HD2 LEU 7 -5.598 -1.681 -1.623 64 HD23 LEU 7 2HD2 LEU 7 -5.640 -3.083 -0.554 65 H MET 8 H MET 8 -2.227 0.277 -0.543 66 HA MET 8 HA MET 8 -0.418 -0.670 -2.628 67 HB2 MET 8 2HB MET 8 -2.464 0.756 -2.962 68 HB3 MET 8 1HB MET 8 -1.624 2.065 -2.127 69 HG2 MET 8 2HG MET 8 -0.179 2.441 -3.876 70 HG3 MET 8 1HG MET 8 -0.179 0.751 -4.377 71 HE1 MET 8 3HE MET 8 -2.663 3.652 -3.748 72 HE2 MET 8 1HE MET 8 -3.191 4.044 -5.390 73 HE3 MET 8 2HE MET 8 -1.503 4.252 -4.931 74 H LYS 9 H LYS 9 -0.388 2.095 -0.343 75 HA LYS 9 HA LYS 9 2.218 3.047 -0.810 76 HB2 LYS 9 2HB LYS 9 0.203 3.055 1.353 77 HB3 LYS 9 1HB LYS 9 1.852 3.364 1.895 78 HG2 LYS 9 2HG LYS 9 1.839 5.437 1.006 79 HG3 LYS 9 1HG LYS 9 1.265 4.830 -0.547 80 HD2 LYS 9 2HD LYS 9 -1.027 4.898 0.182 81 HD3 LYS 9 1HD LYS 9 -0.547 5.225 1.848 82 HE2 LYS 9 2HE LYS 9 0.544 7.170 -0.082 83 HE3 LYS 9 1HE LYS 9 -1.229 7.177 0.027 84 HZ1 LYS 9 3HZ LYS 9 0.693 7.352 2.287 85 HZ2 LYS 9 1HZ LYS 9 -0.981 7.163 2.474 86 HZ3 LYS 9 2HZ LYS 9 -0.363 8.572 1.755 87 H ALA 10 H ALA 10 1.173 0.179 0.925 88 HA ALA 10 HA ALA 10 3.538 -0.370 2.416 89 HB1 ALA 10 1HB ALA 10 2.615 -2.754 2.201 90 HB2 ALA 10 2HB ALA 10 1.358 -2.061 1.175 91 HB3 ALA 10 3HB ALA 10 1.504 -1.551 2.857 92 H PHE 11 H PHE 11 2.592 -1.197 -0.919 93 HA PHE 11 HA PHE 11 5.018 -2.719 -1.462 94 HB2 PHE 11 2HB PHE 11 3.031 -1.470 -3.378 95 HB3 PHE 11 1HB PHE 11 4.039 -2.885 -3.661 96 HD1 PHE 11 1HD PHE 11 3.515 -3.951 -0.699 97 HD2 PHE 11 2HD PHE 11 0.991 -2.700 -3.942 98 HE1 PHE 11 1HE PHE 11 1.688 -5.392 0.163 99 HE2 PHE 11 2HE PHE 11 -0.831 -4.140 -3.081 100 HZ PHE 11 HZ PHE 11 -0.483 -5.487 -1.028 101 H GLU 12 H GLU 12 4.179 0.628 -1.414 102 HA GLU 12 HA GLU 12 6.322 1.373 -3.336 103 HB2 GLU 12 2HB GLU 12 3.771 2.322 -2.696 104 HB3 GLU 12 1HB GLU 12 4.861 3.520 -1.999 105 HG2 GLU 12 2HG GLU 12 5.860 4.002 -4.081 106 HG3 GLU 12 1HG GLU 12 5.265 2.510 -4.811 107 H SER 13 H SER 13 5.385 1.997 0.071 108 HA SER 13 HA SER 13 8.130 3.036 0.534 109 HB2 SER 13 2HB SER 13 5.630 4.083 1.068 110 HB3 SER 13 1HB SER 13 6.112 3.418 2.626 111 HG SER 13 HG SER 13 7.934 4.673 2.582 112 H LEU 14 H LEU 14 5.985 0.446 1.339 113 HA LEU 14 HA LEU 14 7.735 -0.361 3.600 114 HB2 LEU 14 2HB LEU 14 5.093 -0.008 3.600 115 HB3 LEU 14 1HB LEU 14 5.118 -1.665 2.992 116 HG LEU 14 HG LEU 14 6.736 -2.142 4.960 117 HD11 LEU 14 1HD1 LEU 14 5.338 0.203 6.223 118 HD12 LEU 14 2HD1 LEU 14 6.857 0.445 5.359 119 HD13 LEU 14 3HD1 LEU 14 6.797 -0.635 6.752 120 HD21 LEU 14 3HD2 LEU 14 4.095 -2.540 4.645 121 HD22 LEU 14 1HD2 LEU 14 4.040 -1.439 6.021 122 HD23 LEU 14 2HD2 LEU 14 4.932 -2.955 6.140 123 H LYS 15 H LYS 15 8.310 -0.779 0.677 124 HA LYS 15 HA LYS 15 7.854 -3.585 0.072 125 HB2 LYS 15 2HB LYS 15 8.323 -1.509 -1.444 126 HB3 LYS 15 1HB LYS 15 10.018 -1.847 -1.092 127 HG2 LYS 15 2HG LYS 15 8.357 -4.175 -1.903 128 HG3 LYS 15 1HG LYS 15 8.703 -2.986 -3.159 129 HD2 LYS 15 2HD LYS 15 11.161 -3.146 -2.285 130 HD3 LYS 15 1HD LYS 15 10.628 -4.672 -1.579 131 HE2 LYS 15 2HE LYS 15 10.143 -4.017 -4.497 132 HE3 LYS 15 1HE LYS 15 11.620 -4.831 -3.942 133 HZ1 LYS 15 3HZ LYS 15 9.820 -6.405 -4.505 134 HZ2 LYS 15 1HZ LYS 15 8.859 -5.717 -3.288 135 HZ3 LYS 15 2HZ LYS 15 10.303 -6.514 -2.880 136 H SER 16 H SER 16 10.726 -1.720 1.039 137 HA SER 16 HA SER 16 11.794 -3.586 2.872 138 HB2 SER 16 2HB SER 16 12.176 -4.182 0.006 139 HB3 SER 16 1HB SER 16 13.665 -4.213 0.948 140 HG SER 16 HG SER 16 12.119 -6.168 0.785 141 H PHE 17 H PHE 17 12.357 -1.202 0.394 142 HA PHE 17 HA PHE 17 14.960 -0.341 1.328 143 HB2 PHE 17 2HB PHE 17 14.188 1.735 -0.125 144 HB3 PHE 17 1HB PHE 17 14.568 0.203 -0.901 145 HD1 PHE 17 2HD PHE 17 11.558 1.550 0.932 146 HD2 PHE 17 1HD PHE 17 13.109 -0.280 -2.632 147 HE1 PHE 17 2HE PHE 17 9.269 1.434 -0.008 148 HE2 PHE 17 1HE PHE 17 10.818 -0.395 -3.570 149 HZ PHE 17 HZ PHE 17 8.898 0.461 -2.258 150 HN1 NH2 18 2H PHE 17 13.210 1.203 4.206 151 HN2 NH2 18 1H PHE 17 13.632 -0.361 3.702 Start of MODEL 13 1 H1 MET 1 1HT MET 1 -9.658 -3.233 6.410 2 H2 MET 1 2HT MET 1 -10.782 -3.588 7.633 3 H3 MET 1 3HT MET 1 -10.561 -1.984 7.119 4 HA MET 1 HA MET 1 -11.673 -4.188 5.452 5 HB2 MET 1 2HB MET 1 -12.924 -3.189 7.509 6 HB3 MET 1 1HB MET 1 -13.071 -1.736 6.519 7 HG2 MET 1 2HG MET 1 -13.813 -4.367 5.299 8 HG3 MET 1 1HG MET 1 -14.937 -3.625 6.439 9 HE1 MET 1 3HE MET 1 -15.308 -4.526 3.805 10 HE2 MET 1 1HE MET 1 -14.813 -3.553 2.412 11 HE3 MET 1 2HE MET 1 -16.406 -3.326 3.129 12 H ALA 2 H ALA 2 -11.561 -0.611 5.757 13 HA ALA 2 HA ALA 2 -11.386 -0.426 2.783 14 HB1 ALA 2 1HB ALA 2 -11.829 1.769 4.822 15 HB2 ALA 2 2HB ALA 2 -13.142 0.753 4.226 16 HB3 ALA 2 3HB ALA 2 -12.250 1.787 3.110 17 H THR 3 H THR 3 -8.995 -1.280 3.857 18 HA THR 3 HA THR 3 -7.294 1.169 4.131 19 HB THR 3 HB THR 3 -5.640 -0.671 4.902 20 HG1 THR 3 1HG THR 3 -6.827 -2.545 5.643 21 HG21 THR 3 3HG2 THR 3 -6.508 0.690 6.604 22 HG22 THR 3 1HG2 THR 3 -7.002 -0.926 7.111 23 HG23 THR 3 2HG2 THR 3 -8.162 0.146 6.325 24 H LEU 4 H LEU 4 -8.213 0.579 1.525 25 HA LEU 4 HA LEU 4 -6.527 -1.108 -0.009 26 HB2 LEU 4 2HB LEU 4 -7.347 0.360 -1.875 27 HB3 LEU 4 1HB LEU 4 -8.630 -0.213 -0.814 28 HG LEU 4 HG LEU 4 -7.978 2.113 0.430 29 HD11 LEU 4 1HD1 LEU 4 -6.430 2.378 -1.743 30 HD12 LEU 4 2HD1 LEU 4 -7.242 3.760 -1.008 31 HD13 LEU 4 3HD1 LEU 4 -7.941 2.979 -2.426 32 HD21 LEU 4 3HD2 LEU 4 -9.975 1.320 -1.639 33 HD22 LEU 4 1HD2 LEU 4 -9.867 3.034 -1.237 34 HD23 LEU 4 2HD2 LEU 4 -10.231 1.853 0.022 35 H GLU 5 H GLU 5 -6.241 2.399 0.654 36 HA GLU 5 HA GLU 5 -3.798 2.768 -0.780 37 HB2 GLU 5 2HB GLU 5 -5.623 4.320 0.594 38 HB3 GLU 5 1HB GLU 5 -4.210 4.396 1.647 39 HG2 GLU 5 2HG GLU 5 -2.943 5.526 0.097 40 HG3 GLU 5 1HG GLU 5 -3.732 4.743 -1.272 41 H LYS 6 H LYS 6 -4.519 1.737 2.511 42 HA LYS 6 HA LYS 6 -1.831 1.778 3.511 43 HB2 LYS 6 2HB LYS 6 -4.381 1.279 4.454 44 HB3 LYS 6 1HB LYS 6 -3.650 -0.325 4.493 45 HG2 LYS 6 2HG LYS 6 -1.676 1.423 5.490 46 HG3 LYS 6 1HG LYS 6 -3.184 1.933 6.250 47 HD2 LYS 6 2HD LYS 6 -2.238 -0.944 6.160 48 HD3 LYS 6 1HD LYS 6 -1.953 0.138 7.522 49 HE2 LYS 6 2HE LYS 6 -4.541 0.530 7.445 50 HE3 LYS 6 1HE LYS 6 -4.565 -0.991 6.531 51 HZ1 LYS 6 3HZ LYS 6 -4.686 -1.538 8.837 52 HZ2 LYS 6 1HZ LYS 6 -3.374 -0.531 9.212 53 HZ3 LYS 6 2HZ LYS 6 -3.127 -1.943 8.301 54 H LEU 7 H LEU 7 -3.425 -0.184 1.177 55 HA LEU 7 HA LEU 7 -1.567 -2.451 1.558 56 HB2 LEU 7 2HB LEU 7 -3.267 -3.671 0.640 57 HB3 LEU 7 1HB LEU 7 -4.242 -2.244 0.975 58 HG LEU 7 HG LEU 7 -3.370 -1.449 -1.378 59 HD11 LEU 7 1HD1 LEU 7 -2.200 -4.026 -1.188 60 HD12 LEU 7 2HD1 LEU 7 -2.208 -2.951 -2.586 61 HD13 LEU 7 3HD1 LEU 7 -3.489 -4.146 -2.386 62 HD21 LEU 7 3HD2 LEU 7 -5.257 -3.370 -2.176 63 HD22 LEU 7 1HD2 LEU 7 -5.595 -1.722 -1.649 64 HD23 LEU 7 2HD2 LEU 7 -5.632 -3.045 -0.484 65 H MET 8 H MET 8 -2.151 0.297 -0.501 66 HA MET 8 HA MET 8 -0.394 -0.649 -2.651 67 HB2 MET 8 2HB MET 8 -2.571 0.992 -2.494 68 HB3 MET 8 1HB MET 8 -1.264 2.177 -2.497 69 HG2 MET 8 2HG MET 8 -0.574 1.620 -4.628 70 HG3 MET 8 1HG MET 8 -1.114 -0.053 -4.479 71 HE1 MET 8 3HE MET 8 -1.473 1.926 -6.960 72 HE2 MET 8 1HE MET 8 -1.706 3.319 -5.895 73 HE3 MET 8 2HE MET 8 -2.973 2.848 -7.025 74 H LYS 9 H LYS 9 -0.439 2.174 -0.449 75 HA LYS 9 HA LYS 9 2.157 3.154 -0.940 76 HB2 LYS 9 2HB LYS 9 0.821 4.518 0.384 77 HB3 LYS 9 1HB LYS 9 0.177 3.163 1.306 78 HG2 LYS 9 2HG LYS 9 3.088 3.781 1.592 79 HG3 LYS 9 1HG LYS 9 1.935 4.861 2.376 80 HD2 LYS 9 2HD LYS 9 1.062 2.196 2.880 81 HD3 LYS 9 1HD LYS 9 2.792 2.254 3.224 82 HE2 LYS 9 2HE LYS 9 1.975 4.595 4.379 83 HE3 LYS 9 1HE LYS 9 0.557 3.563 4.653 84 HZ1 LYS 9 3HZ LYS 9 3.381 2.893 5.290 85 HZ2 LYS 9 1HZ LYS 9 2.084 1.811 5.426 86 HZ3 LYS 9 2HZ LYS 9 2.140 3.195 6.409 87 H ALA 10 H ALA 10 1.141 0.325 0.860 88 HA ALA 10 HA ALA 10 3.532 -0.084 2.395 89 HB1 ALA 10 1HB ALA 10 1.925 -2.387 1.410 90 HB2 ALA 10 2HB ALA 10 1.049 -1.143 2.303 91 HB3 ALA 10 3HB ALA 10 2.405 -1.980 3.057 92 H PHE 11 H PHE 11 2.498 -1.154 -0.840 93 HA PHE 11 HA PHE 11 4.815 -2.828 -1.318 94 HB2 PHE 11 2HB PHE 11 2.865 -1.503 -3.225 95 HB3 PHE 11 1HB PHE 11 3.867 -2.907 -3.576 96 HD1 PHE 11 1HD PHE 11 3.328 -3.868 -0.489 97 HD2 PHE 11 2HD PHE 11 0.906 -2.920 -3.911 98 HE1 PHE 11 1HE PHE 11 1.530 -5.340 0.372 99 HE2 PHE 11 2HE PHE 11 -0.888 -4.395 -3.048 100 HZ PHE 11 HZ PHE 11 -0.577 -5.605 -0.906 101 H GLU 12 H GLU 12 4.292 0.575 -1.390 102 HA GLU 12 HA GLU 12 6.634 0.986 -3.212 103 HB2 GLU 12 2HB GLU 12 4.057 2.216 -2.820 104 HB3 GLU 12 1HB GLU 12 5.315 3.417 -2.533 105 HG2 GLU 12 2HG GLU 12 6.343 2.334 -4.745 106 HG3 GLU 12 1HG GLU 12 4.651 1.931 -5.037 107 H SER 13 H SER 13 5.282 2.019 -0.071 108 HA SER 13 HA SER 13 7.795 3.360 0.643 109 HB2 SER 13 2HB SER 13 5.316 4.056 1.104 110 HB3 SER 13 1HB SER 13 5.429 2.914 2.441 111 HG SER 13 HG SER 13 6.031 5.128 2.942 112 H LEU 14 H LEU 14 6.046 0.425 1.410 113 HA LEU 14 HA LEU 14 8.006 -0.294 3.503 114 HB2 LEU 14 2HB LEU 14 5.271 -0.561 3.239 115 HB3 LEU 14 1HB LEU 14 5.850 -2.174 2.822 116 HG LEU 14 HG LEU 14 5.436 -2.020 5.237 117 HD11 LEU 14 1HD1 LEU 14 7.357 -3.380 4.341 118 HD12 LEU 14 2HD1 LEU 14 7.579 -2.841 6.006 119 HD13 LEU 14 3HD1 LEU 14 8.417 -2.015 4.692 120 HD21 LEU 14 3HD2 LEU 14 7.478 -0.395 6.215 121 HD22 LEU 14 1HD2 LEU 14 5.763 0.011 6.179 122 HD23 LEU 14 2HD2 LEU 14 6.820 0.532 4.867 123 H LYS 15 H LYS 15 9.142 -0.244 0.952 124 HA LYS 15 HA LYS 15 9.046 -2.915 -0.257 125 HB2 LYS 15 2HB LYS 15 9.491 -0.462 -1.213 126 HB3 LYS 15 1HB LYS 15 11.162 -0.893 -0.848 127 HG2 LYS 15 2HG LYS 15 11.172 -2.681 -2.358 128 HG3 LYS 15 1HG LYS 15 9.414 -2.824 -2.349 129 HD2 LYS 15 2HD LYS 15 9.294 -0.575 -3.474 130 HD3 LYS 15 1HD LYS 15 11.051 -0.616 -3.626 131 HE2 LYS 15 2HE LYS 15 9.970 -3.121 -4.574 132 HE3 LYS 15 1HE LYS 15 9.163 -1.772 -5.400 133 HZ1 LYS 15 3HZ LYS 15 11.255 -0.815 -5.951 134 HZ2 LYS 15 1HZ LYS 15 11.324 -2.444 -6.419 135 HZ3 LYS 15 2HZ LYS 15 12.101 -1.937 -4.996 136 H SER 16 H SER 16 11.639 -0.973 1.240 137 HA SER 16 HA SER 16 12.672 -2.996 2.946 138 HB2 SER 16 2HB SER 16 13.288 -3.217 0.091 139 HB3 SER 16 1HB SER 16 14.739 -3.177 1.090 140 HG SER 16 HG SER 16 14.257 -5.219 1.355 141 H PHE 17 H PHE 17 12.914 -0.018 1.304 142 HA PHE 17 HA PHE 17 15.409 1.060 1.601 143 HB2 PHE 17 2HB PHE 17 13.113 2.580 2.800 144 HB3 PHE 17 1HB PHE 17 14.339 3.129 1.664 145 HD1 PHE 17 2HD PHE 17 14.284 2.060 -0.724 146 HD2 PHE 17 1HD PHE 17 10.985 1.991 2.028 147 HE1 PHE 17 2HE PHE 17 12.723 1.624 -2.603 148 HE2 PHE 17 1HE PHE 17 9.428 1.554 0.151 149 HZ PHE 17 HZ PHE 17 10.296 1.373 -2.166 150 HN1 NH2 18 2H PHE 17 16.448 0.787 4.972 151 HN2 NH2 18 1H PHE 17 16.826 0.571 3.331 Start of MODEL 14 1 H1 MET 1 1HT MET 1 -12.764 3.143 6.338 2 H2 MET 1 2HT MET 1 -14.323 3.419 6.952 3 H3 MET 1 3HT MET 1 -14.055 3.427 5.275 4 HA MET 1 HA MET 1 -13.737 1.048 7.038 5 HB2 MET 1 2HB MET 1 -16.049 2.166 6.609 6 HB3 MET 1 1HB MET 1 -15.859 1.574 4.958 7 HG2 MET 1 2HG MET 1 -15.756 -0.700 5.683 8 HG3 MET 1 1HG MET 1 -15.562 -0.225 7.371 9 HE1 MET 1 3HE MET 1 -19.010 -1.980 6.041 10 HE2 MET 1 1HE MET 1 -17.300 -2.072 5.600 11 HE3 MET 1 2HE MET 1 -18.416 -1.127 4.619 12 H ALA 2 H ALA 2 -11.615 1.694 5.411 13 HA ALA 2 HA ALA 2 -11.675 -0.467 3.426 14 HB1 ALA 2 1HB ALA 2 -12.494 0.950 1.834 15 HB2 ALA 2 2HB ALA 2 -10.848 1.584 1.796 16 HB3 ALA 2 3HB ALA 2 -12.079 2.385 2.772 17 H THR 3 H THR 3 -9.596 -1.256 3.174 18 HA THR 3 HA THR 3 -7.345 0.432 4.219 19 HB THR 3 HB THR 3 -7.583 -2.589 4.239 20 HG1 THR 3 1HG THR 3 -8.165 -0.750 6.317 21 HG21 THR 3 3HG2 THR 3 -5.708 -2.566 5.630 22 HG22 THR 3 1HG2 THR 3 -5.972 -0.893 6.122 23 HG23 THR 3 2HG2 THR 3 -5.345 -1.250 4.512 24 H LEU 4 H LEU 4 -8.093 0.543 1.492 25 HA LEU 4 HA LEU 4 -6.454 -1.316 -0.047 26 HB2 LEU 4 2HB LEU 4 -8.565 0.602 -0.445 27 HB3 LEU 4 1HB LEU 4 -7.250 0.959 -1.565 28 HG LEU 4 HG LEU 4 -7.963 -1.908 -1.285 29 HD11 LEU 4 1HD1 LEU 4 -10.205 -1.155 -1.338 30 HD12 LEU 4 2HD1 LEU 4 -9.826 -1.481 -3.028 31 HD13 LEU 4 3HD1 LEU 4 -9.821 0.177 -2.428 32 HD21 LEU 4 3HD2 LEU 4 -7.134 -2.008 -3.432 33 HD22 LEU 4 1HD2 LEU 4 -6.332 -0.524 -2.918 34 HD23 LEU 4 2HD2 LEU 4 -7.809 -0.441 -3.876 35 H GLU 5 H GLU 5 -6.360 2.239 0.491 36 HA GLU 5 HA GLU 5 -3.865 2.701 -0.769 37 HB2 GLU 5 2HB GLU 5 -5.657 4.018 1.176 38 HB3 GLU 5 1HB GLU 5 -3.972 4.529 1.287 39 HG2 GLU 5 2HG GLU 5 -4.660 5.985 -0.356 40 HG3 GLU 5 1HG GLU 5 -4.240 4.611 -1.382 41 H LYS 6 H LYS 6 -4.635 1.625 2.506 42 HA LYS 6 HA LYS 6 -1.978 1.765 3.574 43 HB2 LYS 6 2HB LYS 6 -4.609 0.577 4.201 44 HB3 LYS 6 1HB LYS 6 -3.239 -0.307 4.876 45 HG2 LYS 6 2HG LYS 6 -2.398 2.038 5.637 46 HG3 LYS 6 1HG LYS 6 -4.065 2.546 5.371 47 HD2 LYS 6 2HD LYS 6 -4.579 0.346 6.788 48 HD3 LYS 6 1HD LYS 6 -2.960 0.666 7.412 49 HE2 LYS 6 2HE LYS 6 -5.059 2.844 7.284 50 HE3 LYS 6 1HE LYS 6 -4.897 1.775 8.693 51 HZ1 LYS 6 3HZ LYS 6 -2.766 3.461 7.489 52 HZ2 LYS 6 1HZ LYS 6 -2.502 2.324 8.719 53 HZ3 LYS 6 2HZ LYS 6 -3.489 3.677 9.011 54 H LEU 7 H LEU 7 -3.402 -0.242 1.178 55 HA LEU 7 HA LEU 7 -1.451 -2.421 1.603 56 HB2 LEU 7 2HB LEU 7 -3.088 -3.730 0.693 57 HB3 LEU 7 1HB LEU 7 -4.131 -2.347 1.004 58 HG LEU 7 HG LEU 7 -3.290 -1.540 -1.353 59 HD11 LEU 7 1HD1 LEU 7 -3.235 -4.367 -2.147 60 HD12 LEU 7 2HD1 LEU 7 -1.851 -3.889 -1.166 61 HD13 LEU 7 3HD1 LEU 7 -2.203 -3.034 -2.666 62 HD21 LEU 7 3HD2 LEU 7 -5.065 -3.593 -2.114 63 HD22 LEU 7 1HD2 LEU 7 -5.487 -1.941 -1.666 64 HD23 LEU 7 2HD2 LEU 7 -5.476 -3.211 -0.442 65 H MET 8 H MET 8 -2.218 0.237 -0.539 66 HA MET 8 HA MET 8 -0.405 -0.619 -2.665 67 HB2 MET 8 2HB MET 8 -2.560 0.680 -2.928 68 HB3 MET 8 1HB MET 8 -1.746 2.052 -2.176 69 HG2 MET 8 2HG MET 8 -0.806 2.606 -4.143 70 HG3 MET 8 1HG MET 8 -0.048 1.018 -4.244 71 HE1 MET 8 3HE MET 8 -2.337 -1.295 -5.577 72 HE2 MET 8 1HE MET 8 -0.746 -0.817 -4.970 73 HE3 MET 8 2HE MET 8 -1.107 -0.704 -6.691 74 H LYS 9 H LYS 9 -0.502 2.169 -0.411 75 HA LYS 9 HA LYS 9 2.049 3.244 -0.967 76 HB2 LYS 9 2HB LYS 9 0.064 3.247 1.238 77 HB3 LYS 9 1HB LYS 9 1.696 3.737 1.689 78 HG2 LYS 9 2HG LYS 9 1.256 5.773 0.833 79 HG3 LYS 9 1HG LYS 9 1.175 5.028 -0.764 80 HD2 LYS 9 2HD LYS 9 -1.282 4.374 0.177 81 HD3 LYS 9 1HD LYS 9 -1.023 5.895 1.034 82 HE2 LYS 9 2HE LYS 9 -1.945 6.683 -0.964 83 HE3 LYS 9 1HE LYS 9 -0.220 6.709 -1.382 84 HZ1 LYS 9 3HZ LYS 9 -1.667 5.484 -2.999 85 HZ2 LYS 9 1HZ LYS 9 -1.961 4.338 -1.783 86 HZ3 LYS 9 2HZ LYS 9 -0.382 4.572 -2.365 87 H ALA 10 H ALA 10 1.202 0.338 0.769 88 HA ALA 10 HA ALA 10 3.619 0.067 2.309 89 HB1 ALA 10 1HB ALA 10 2.009 -2.247 1.272 90 HB2 ALA 10 2HB ALA 10 1.245 -1.101 2.375 91 HB3 ALA 10 3HB ALA 10 2.677 -1.996 2.885 92 H PHE 11 H PHE 11 2.565 -1.487 -0.749 93 HA PHE 11 HA PHE 11 4.948 -2.889 -1.310 94 HB2 PHE 11 2HB PHE 11 3.033 -1.545 -3.236 95 HB3 PHE 11 1HB PHE 11 4.044 -2.944 -3.581 96 HD1 PHE 11 1HD PHE 11 3.468 -3.984 -0.551 97 HD2 PHE 11 2HD PHE 11 1.061 -2.909 -3.946 98 HE1 PHE 11 1HE PHE 11 1.653 -5.460 0.266 99 HE2 PHE 11 2HE PHE 11 -0.749 -4.389 -3.128 100 HZ PHE 11 HZ PHE 11 -0.454 -5.666 -1.023 101 H GLU 12 H GLU 12 4.274 0.515 -1.520 102 HA GLU 12 HA GLU 12 6.709 0.995 -3.175 103 HB2 GLU 12 2HB GLU 12 4.098 2.186 -2.781 104 HB3 GLU 12 1HB GLU 12 5.358 3.389 -2.518 105 HG2 GLU 12 2HG GLU 12 5.833 1.663 -4.858 106 HG3 GLU 12 1HG GLU 12 4.382 2.659 -4.987 107 H SER 13 H SER 13 5.191 2.040 -0.114 108 HA SER 13 HA SER 13 7.511 3.536 0.753 109 HB2 SER 13 2HB SER 13 5.159 2.466 2.329 110 HB3 SER 13 1HB SER 13 6.198 3.812 2.788 111 HG SER 13 HG SER 13 4.014 3.997 1.458 112 H LEU 14 H LEU 14 6.290 0.283 1.343 113 HA LEU 14 HA LEU 14 7.978 -0.438 3.521 114 HB2 LEU 14 2HB LEU 14 5.996 -1.680 2.574 115 HB3 LEU 14 1HB LEU 14 7.032 -2.198 1.243 116 HG LEU 14 HG LEU 14 8.119 -2.629 3.971 117 HD11 LEU 14 1HD1 LEU 14 5.606 -3.914 2.949 118 HD12 LEU 14 2HD1 LEU 14 6.015 -3.416 4.591 119 HD13 LEU 14 3HD1 LEU 14 6.735 -4.872 3.906 120 HD21 LEU 14 3HD2 LEU 14 8.979 -3.331 1.564 121 HD22 LEU 14 1HD2 LEU 14 7.872 -4.683 1.799 122 HD23 LEU 14 2HD2 LEU 14 9.193 -4.415 2.937 123 H LYS 15 H LYS 15 8.720 0.066 0.166 124 HA LYS 15 HA LYS 15 11.063 -1.592 -0.057 125 HB2 LYS 15 2HB LYS 15 9.743 0.656 -1.474 126 HB3 LYS 15 1HB LYS 15 11.462 0.440 -1.803 127 HG2 LYS 15 2HG LYS 15 9.569 -1.903 -1.879 128 HG3 LYS 15 1HG LYS 15 9.778 -0.860 -3.286 129 HD2 LYS 15 2HD LYS 15 12.018 -1.461 -3.567 130 HD3 LYS 15 1HD LYS 15 12.196 -1.963 -1.885 131 HE2 LYS 15 2HE LYS 15 11.960 -4.078 -2.733 132 HE3 LYS 15 1HE LYS 15 10.230 -3.680 -2.785 133 HZ1 LYS 15 3HZ LYS 15 11.124 -4.387 -4.966 134 HZ2 LYS 15 1HZ LYS 15 12.162 -3.045 -4.951 135 HZ3 LYS 15 2HZ LYS 15 10.479 -2.816 -4.989 136 H SER 16 H SER 16 10.823 1.945 0.300 137 HA SER 16 HA SER 16 12.569 2.344 2.466 138 HB2 SER 16 2HB SER 16 13.864 1.588 -0.074 139 HB3 SER 16 1HB SER 16 14.532 3.043 0.658 140 HG SER 16 HG SER 16 15.602 1.375 1.593 141 H PHE 17 H PHE 17 11.430 3.383 -0.645 142 HA PHE 17 HA PHE 17 11.876 6.235 -0.018 143 HB2 PHE 17 2HB PHE 17 10.868 6.333 -2.460 144 HB3 PHE 17 1HB PHE 17 12.528 5.795 -2.219 145 HD1 PHE 17 2HD PHE 17 9.019 4.568 -2.629 146 HD2 PHE 17 1HD PHE 17 13.203 3.610 -2.822 147 HE1 PHE 17 2HE PHE 17 8.473 2.372 -3.651 148 HE2 PHE 17 1HE PHE 17 12.656 1.416 -3.841 149 HZ PHE 17 HZ PHE 17 10.291 0.801 -4.261 150 HN1 NH2 18 2H PHE 17 8.248 6.998 -0.498 151 HN2 NH2 18 1H PHE 17 9.691 7.429 -1.280 Start of MODEL 15 1 H1 MET 1 1HT MET 1 -15.458 -1.325 2.650 2 H2 MET 1 2HT MET 1 -16.034 0.127 3.318 3 H3 MET 1 3HT MET 1 -16.264 -1.339 4.143 4 HA MET 1 HA MET 1 -14.481 -0.265 5.248 5 HB2 MET 1 2HB MET 1 -13.790 -2.459 3.290 6 HB3 MET 1 1HB MET 1 -12.612 -1.891 4.474 7 HG2 MET 1 2HG MET 1 -15.382 -2.629 5.376 8 HG3 MET 1 1HG MET 1 -14.191 -3.898 5.089 9 HE1 MET 1 3HE MET 1 -15.311 -4.076 7.425 10 HE2 MET 1 1HE MET 1 -15.601 -2.514 8.205 11 HE3 MET 1 2HE MET 1 -14.415 -3.632 8.876 12 H ALA 2 H ALA 2 -11.898 0.087 4.684 13 HA ALA 2 HA ALA 2 -11.454 1.459 2.126 14 HB1 ALA 2 1HB ALA 2 -11.323 3.675 3.043 15 HB2 ALA 2 2HB ALA 2 -11.425 3.065 4.695 16 HB3 ALA 2 3HB ALA 2 -12.835 2.989 3.638 17 H THR 3 H THR 3 -9.881 -0.515 2.696 18 HA THR 3 HA THR 3 -7.463 0.631 4.056 19 HB THR 3 HB THR 3 -8.192 -2.297 3.853 20 HG1 THR 3 1HG THR 3 -9.366 -2.108 5.640 21 HG21 THR 3 3HG2 THR 3 -6.677 -1.009 6.089 22 HG22 THR 3 1HG2 THR 3 -5.858 -1.257 4.547 23 HG23 THR 3 2HG2 THR 3 -6.523 -2.634 5.424 24 H LEU 4 H LEU 4 -8.016 0.964 1.277 25 HA LEU 4 HA LEU 4 -6.455 -1.057 -0.171 26 HB2 LEU 4 2HB LEU 4 -8.345 1.117 -0.720 27 HB3 LEU 4 1HB LEU 4 -7.012 1.070 -1.872 28 HG LEU 4 HG LEU 4 -7.657 -1.595 -1.653 29 HD11 LEU 4 1HD1 LEU 4 -9.734 -0.496 -0.347 30 HD12 LEU 4 2HD1 LEU 4 -9.912 -1.931 -1.356 31 HD13 LEU 4 3HD1 LEU 4 -10.340 -0.344 -1.996 32 HD21 LEU 4 3HD2 LEU 4 -7.334 0.032 -3.672 33 HD22 LEU 4 1HD2 LEU 4 -9.090 0.189 -3.615 34 HD23 LEU 4 2HD2 LEU 4 -8.354 -1.390 -3.891 35 H GLU 5 H GLU 5 -6.223 2.459 0.500 36 HA GLU 5 HA GLU 5 -3.693 2.882 -0.706 37 HB2 GLU 5 2HB GLU 5 -5.583 4.358 0.640 38 HB3 GLU 5 1HB GLU 5 -4.252 4.350 1.796 39 HG2 GLU 5 2HG GLU 5 -3.910 6.259 0.386 40 HG3 GLU 5 1HG GLU 5 -2.734 5.046 -0.121 41 H LYS 6 H LYS 6 -4.560 1.747 2.530 42 HA LYS 6 HA LYS 6 -1.919 1.703 3.635 43 HB2 LYS 6 2HB LYS 6 -4.398 1.337 4.574 44 HB3 LYS 6 1HB LYS 6 -3.978 -0.358 4.322 45 HG2 LYS 6 2HG LYS 6 -2.587 -0.377 6.103 46 HG3 LYS 6 1HG LYS 6 -1.811 1.126 5.603 47 HD2 LYS 6 2HD LYS 6 -2.823 1.747 7.620 48 HD3 LYS 6 1HD LYS 6 -4.030 2.243 6.433 49 HE2 LYS 6 2HE LYS 6 -5.458 0.453 6.942 50 HE3 LYS 6 1HE LYS 6 -4.143 -0.529 7.616 51 HZ1 LYS 6 3HZ LYS 6 -5.611 0.582 9.305 52 HZ2 LYS 6 1HZ LYS 6 -4.983 2.066 8.780 53 HZ3 LYS 6 2HZ LYS 6 -3.950 0.906 9.467 54 H LEU 7 H LEU 7 -3.411 -0.161 1.158 55 HA LEU 7 HA LEU 7 -1.551 -2.431 1.539 56 HB2 LEU 7 2HB LEU 7 -3.247 -3.657 0.631 57 HB3 LEU 7 1HB LEU 7 -4.232 -2.232 0.942 58 HG LEU 7 HG LEU 7 -3.366 -1.447 -1.402 59 HD11 LEU 7 1HD1 LEU 7 -2.234 -2.934 -2.668 60 HD12 LEU 7 2HD1 LEU 7 -3.379 -4.222 -2.295 61 HD13 LEU 7 3HD1 LEU 7 -2.034 -3.896 -1.204 62 HD21 LEU 7 3HD2 LEU 7 -5.191 -3.609 -2.008 63 HD22 LEU 7 1HD2 LEU 7 -5.511 -1.876 -1.948 64 HD23 LEU 7 2HD2 LEU 7 -5.642 -2.849 -0.483 65 H MET 8 H MET 8 -2.232 0.285 -0.565 66 HA MET 8 HA MET 8 -0.474 -0.600 -2.719 67 HB2 MET 8 2HB MET 8 -2.546 0.825 -2.936 68 HB3 MET 8 1HB MET 8 -1.663 2.125 -2.136 69 HG2 MET 8 2HG MET 8 -0.266 2.478 -3.940 70 HG3 MET 8 1HG MET 8 -0.370 0.803 -4.482 71 HE1 MET 8 3HE MET 8 -2.228 4.373 -6.029 72 HE2 MET 8 1HE MET 8 -1.102 4.136 -4.686 73 HE3 MET 8 2HE MET 8 -2.833 4.242 -4.380 74 H LYS 9 H LYS 9 -0.385 2.259 -0.554 75 HA LYS 9 HA LYS 9 2.255 3.083 -1.065 76 HB2 LYS 9 2HB LYS 9 0.195 3.384 1.013 77 HB3 LYS 9 1HB LYS 9 1.836 3.608 1.622 78 HG2 LYS 9 2HG LYS 9 1.038 5.760 0.865 79 HG3 LYS 9 1HG LYS 9 2.244 5.198 -0.293 80 HD2 LYS 9 2HD LYS 9 0.083 4.128 -1.450 81 HD3 LYS 9 1HD LYS 9 -0.712 5.462 -0.613 82 HE2 LYS 9 2HE LYS 9 1.725 5.818 -2.392 83 HE3 LYS 9 1HE LYS 9 0.054 6.075 -2.934 84 HZ1 LYS 9 3HZ LYS 9 -0.250 7.613 -1.068 85 HZ2 LYS 9 1HZ LYS 9 0.969 8.145 -2.120 86 HZ3 LYS 9 2HZ LYS 9 1.384 7.421 -0.640 87 H ALA 10 H ALA 10 1.101 0.380 0.842 88 HA ALA 10 HA ALA 10 3.418 -0.104 2.436 89 HB1 ALA 10 1HB ALA 10 1.691 -1.428 3.130 90 HB2 ALA 10 2HB ALA 10 2.324 -2.570 1.944 91 HB3 ALA 10 3HB ALA 10 0.986 -1.503 1.516 92 H PHE 11 H PHE 11 2.515 -1.183 -0.839 93 HA PHE 11 HA PHE 11 4.889 -2.820 -1.210 94 HB2 PHE 11 2HB PHE 11 2.978 -1.605 -3.226 95 HB3 PHE 11 1HB PHE 11 3.988 -3.026 -3.462 96 HD1 PHE 11 1HD PHE 11 3.353 -3.877 -0.386 97 HD2 PHE 11 2HD PHE 11 1.013 -2.995 -3.882 98 HE1 PHE 11 1HE PHE 11 1.515 -5.297 0.482 99 HE2 PHE 11 2HE PHE 11 -0.819 -4.417 -3.014 100 HZ PHE 11 HZ PHE 11 -0.569 -5.568 -0.831 101 H GLU 12 H GLU 12 4.221 0.562 -1.412 102 HA GLU 12 HA GLU 12 6.512 1.047 -3.257 103 HB2 GLU 12 2HB GLU 12 3.965 2.279 -2.603 104 HB3 GLU 12 1HB GLU 12 5.273 3.457 -2.489 105 HG2 GLU 12 2HG GLU 12 6.021 2.888 -4.750 106 HG3 GLU 12 1HG GLU 12 4.779 1.641 -4.869 107 H SER 13 H SER 13 5.342 2.022 -0.013 108 HA SER 13 HA SER 13 7.972 3.229 0.562 109 HB2 SER 13 2HB SER 13 5.437 4.022 1.056 110 HB3 SER 13 1HB SER 13 5.781 3.176 2.561 111 HG SER 13 HG SER 13 7.532 4.509 2.884 112 H LEU 14 H LEU 14 5.984 0.502 1.492 113 HA LEU 14 HA LEU 14 7.849 -0.235 3.658 114 HB2 LEU 14 2HB LEU 14 5.123 -0.350 3.343 115 HB3 LEU 14 1HB LEU 14 5.597 -2.009 2.982 116 HG LEU 14 HG LEU 14 5.148 -1.757 5.383 117 HD11 LEU 14 1HD1 LEU 14 8.135 -1.971 4.924 118 HD12 LEU 14 2HD1 LEU 14 6.997 -3.264 4.549 119 HD13 LEU 14 3HD1 LEU 14 7.196 -2.721 6.215 120 HD21 LEU 14 3HD2 LEU 14 7.522 0.029 5.714 121 HD22 LEU 14 1HD2 LEU 14 6.072 -0.104 6.709 122 HD23 LEU 14 2HD2 LEU 14 6.012 0.765 5.175 123 H LYS 15 H LYS 15 8.623 -0.395 0.761 124 HA LYS 15 HA LYS 15 8.595 -3.154 -0.087 125 HB2 LYS 15 2HB LYS 15 9.124 -0.781 -1.236 126 HB3 LYS 15 1HB LYS 15 10.776 -1.290 -0.888 127 HG2 LYS 15 2HG LYS 15 8.908 -3.265 -2.145 128 HG3 LYS 15 1HG LYS 15 9.600 -1.997 -3.157 129 HD2 LYS 15 2HD LYS 15 11.829 -2.783 -1.849 130 HD3 LYS 15 1HD LYS 15 10.932 -4.302 -1.835 131 HE2 LYS 15 2HE LYS 15 10.612 -4.099 -4.308 132 HE3 LYS 15 1HE LYS 15 11.632 -2.648 -4.287 133 HZ1 LYS 15 3HZ LYS 15 13.331 -4.013 -3.107 134 HZ2 LYS 15 1HZ LYS 15 13.049 -4.497 -4.708 135 HZ3 LYS 15 2HZ LYS 15 12.384 -5.388 -3.424 136 H SER 16 H SER 16 10.967 -1.143 1.601 137 HA SER 16 HA SER 16 12.056 -3.135 3.271 138 HB2 SER 16 2HB SER 16 12.972 -3.150 0.460 139 HB3 SER 16 1HB SER 16 14.276 -3.152 1.643 140 HG SER 16 HG SER 16 12.043 -4.908 1.684 141 H PHE 17 H PHE 17 12.607 -0.328 1.287 142 HA PHE 17 HA PHE 17 14.787 0.739 2.908 143 HB2 PHE 17 2HB PHE 17 14.117 2.820 1.413 144 HB3 PHE 17 1HB PHE 17 14.911 1.429 0.683 145 HD1 PHE 17 2HD PHE 17 11.385 2.307 1.685 146 HD2 PHE 17 1HD PHE 17 14.018 0.803 -1.359 147 HE1 PHE 17 2HE PHE 17 9.449 1.964 0.175 148 HE2 PHE 17 1HE PHE 17 12.081 0.459 -2.865 149 HZ PHE 17 HZ PHE 17 9.798 1.040 -2.101 150 HN1 NH2 18 2H PHE 17 12.940 3.447 4.575 151 HN2 NH2 18 1H PHE 17 14.335 3.246 3.629 Start of MODEL 16 1 H1 MET 1 1HT MET 1 -15.307 -0.144 6.775 2 H2 MET 1 2HT MET 1 -15.675 -1.102 5.420 3 H3 MET 1 3HT MET 1 -14.923 0.408 5.217 4 HA MET 1 HA MET 1 -13.012 -0.529 6.592 5 HB2 MET 1 2HB MET 1 -14.655 -2.983 5.888 6 HB3 MET 1 1HB MET 1 -13.012 -3.043 6.527 7 HG2 MET 1 2HG MET 1 -14.108 -3.149 8.536 8 HG3 MET 1 1HG MET 1 -14.144 -1.396 8.350 9 HE1 MET 1 3HE MET 1 -17.619 -1.838 9.808 10 HE2 MET 1 1HE MET 1 -16.175 -0.821 9.712 11 HE3 MET 1 2HE MET 1 -16.048 -2.486 10.275 12 H ALA 2 H ALA 2 -11.880 0.405 4.852 13 HA ALA 2 HA ALA 2 -11.927 -1.094 2.254 14 HB1 ALA 2 1HB ALA 2 -12.481 1.533 2.791 15 HB2 ALA 2 2HB ALA 2 -11.899 0.951 1.232 16 HB3 ALA 2 3HB ALA 2 -10.764 1.623 2.402 17 H THR 3 H THR 3 -9.647 1.071 3.980 18 HA THR 3 HA THR 3 -7.308 0.901 4.272 19 HB THR 3 HB THR 3 -7.925 -2.065 4.312 20 HG1 THR 3 1HG THR 3 -8.965 -1.780 6.121 21 HG21 THR 3 3HG2 THR 3 -5.537 -1.127 4.532 22 HG22 THR 3 1HG2 THR 3 -6.086 -2.228 5.795 23 HG23 THR 3 2HG2 THR 3 -6.064 -0.489 6.089 24 H LEU 4 H LEU 4 -8.079 1.109 1.558 25 HA LEU 4 HA LEU 4 -6.693 -0.951 0.014 26 HB2 LEU 4 2HB LEU 4 -8.100 1.659 -0.593 27 HB3 LEU 4 1HB LEU 4 -7.331 0.691 -1.853 28 HG LEU 4 HG LEU 4 -9.215 -0.670 0.033 29 HD11 LEU 4 1HD1 LEU 4 -10.115 1.608 -1.067 30 HD12 LEU 4 2HD1 LEU 4 -11.138 0.179 -0.909 31 HD13 LEU 4 3HD1 LEU 4 -10.353 0.535 -2.447 32 HD21 LEU 4 3HD2 LEU 4 -9.515 -2.151 -1.802 33 HD22 LEU 4 1HD2 LEU 4 -7.795 -1.758 -1.828 34 HD23 LEU 4 2HD2 LEU 4 -8.897 -0.971 -2.958 35 H GLU 5 H GLU 5 -6.244 2.592 0.451 36 HA GLU 5 HA GLU 5 -3.737 2.772 -0.857 37 HB2 GLU 5 2HB GLU 5 -5.353 4.309 1.088 38 HB3 GLU 5 1HB GLU 5 -3.624 4.660 1.139 39 HG2 GLU 5 2HG GLU 5 -3.928 4.713 -1.510 40 HG3 GLU 5 1HG GLU 5 -5.587 5.118 -1.067 41 H LYS 6 H LYS 6 -4.555 1.853 2.456 42 HA LYS 6 HA LYS 6 -1.891 1.770 3.500 43 HB2 LYS 6 2HB LYS 6 -4.509 1.301 4.359 44 HB3 LYS 6 1HB LYS 6 -3.734 -0.276 4.499 45 HG2 LYS 6 2HG LYS 6 -3.383 0.884 6.584 46 HG3 LYS 6 1HG LYS 6 -1.841 0.857 5.727 47 HD2 LYS 6 2HD LYS 6 -1.976 3.124 5.143 48 HD3 LYS 6 1HD LYS 6 -3.726 3.175 5.366 49 HE2 LYS 6 2HE LYS 6 -2.926 2.485 7.887 50 HE3 LYS 6 1HE LYS 6 -1.572 3.509 7.369 51 HZ1 LYS 6 3HZ LYS 6 -3.252 4.944 8.214 52 HZ2 LYS 6 1HZ LYS 6 -4.463 4.181 7.304 53 HZ3 LYS 6 2HZ LYS 6 -3.271 5.105 6.523 54 H LEU 7 H LEU 7 -3.516 -0.150 1.152 55 HA LEU 7 HA LEU 7 -1.767 -2.488 1.567 56 HB2 LEU 7 2HB LEU 7 -3.478 -3.618 0.544 57 HB3 LEU 7 1HB LEU 7 -4.401 -2.161 0.894 58 HG LEU 7 HG LEU 7 -3.425 -1.337 -1.412 59 HD11 LEU 7 1HD1 LEU 7 -2.608 -2.924 -2.857 60 HD12 LEU 7 2HD1 LEU 7 -3.592 -4.212 -2.162 61 HD13 LEU 7 3HD1 LEU 7 -2.118 -3.693 -1.347 62 HD21 LEU 7 3HD2 LEU 7 -5.688 -1.492 -1.597 63 HD22 LEU 7 1HD2 LEU 7 -5.749 -2.999 -0.684 64 HD23 LEU 7 2HD2 LEU 7 -5.359 -3.025 -2.403 65 H MET 8 H MET 8 -2.163 0.294 -0.499 66 HA MET 8 HA MET 8 -0.293 -0.702 -2.539 67 HB2 MET 8 2HB MET 8 -2.488 0.987 -2.479 68 HB3 MET 8 1HB MET 8 -1.135 2.112 -2.588 69 HG2 MET 8 2HG MET 8 -1.271 1.693 -4.823 70 HG3 MET 8 1HG MET 8 -0.379 0.228 -4.414 71 HE1 MET 8 3HE MET 8 -0.807 -1.701 -4.752 72 HE2 MET 8 1HE MET 8 -1.582 -1.696 -6.342 73 HE3 MET 8 2HE MET 8 -2.307 -2.588 -5.006 74 H LYS 9 H LYS 9 -0.477 1.982 -0.184 75 HA LYS 9 HA LYS 9 2.030 3.177 -0.630 76 HB2 LYS 9 2HB LYS 9 -0.048 3.114 1.365 77 HB3 LYS 9 1HB LYS 9 1.520 3.110 2.172 78 HG2 LYS 9 2HG LYS 9 1.322 5.377 1.875 79 HG3 LYS 9 1HG LYS 9 2.012 4.982 0.300 80 HD2 LYS 9 2HD LYS 9 -0.596 4.545 -0.242 81 HD3 LYS 9 1HD LYS 9 -0.763 5.782 1.004 82 HE2 LYS 9 2HE LYS 9 1.268 6.825 -0.537 83 HE3 LYS 9 1HE LYS 9 0.242 6.041 -1.755 84 HZ1 LYS 9 3HZ LYS 9 -1.695 7.090 -0.678 85 HZ2 LYS 9 1HZ LYS 9 -0.614 8.231 -1.317 86 HZ3 LYS 9 2HZ LYS 9 -0.646 7.936 0.356 87 H ALA 10 H ALA 10 1.281 0.119 0.905 88 HA ALA 10 HA ALA 10 3.810 -0.216 2.270 89 HB1 ALA 10 1HB ALA 10 1.348 -1.738 1.647 90 HB2 ALA 10 2HB ALA 10 2.246 -1.633 3.161 91 HB3 ALA 10 3HB ALA 10 2.789 -2.726 1.887 92 H PHE 11 H PHE 11 2.539 -1.205 -0.909 93 HA PHE 11 HA PHE 11 4.798 -2.834 -1.629 94 HB2 PHE 11 2HB PHE 11 2.814 -1.318 -3.348 95 HB3 PHE 11 1HB PHE 11 3.757 -2.720 -3.844 96 HD1 PHE 11 2HD PHE 11 3.318 -3.860 -0.792 97 HD2 PHE 11 1HD PHE 11 0.794 -2.659 -4.058 98 HE1 PHE 11 2HE PHE 11 1.519 -5.338 0.054 99 HE2 PHE 11 1HE PHE 11 -1.001 -4.142 -3.211 100 HZ PHE 11 HZ PHE 11 -0.640 -5.482 -1.157 101 H GLU 12 H GLU 12 4.453 0.553 -1.338 102 HA GLU 12 HA GLU 12 6.837 0.988 -3.114 103 HB2 GLU 12 2HB GLU 12 4.215 2.230 -2.858 104 HB3 GLU 12 1HB GLU 12 5.507 3.415 -2.680 105 HG2 GLU 12 2HG GLU 12 5.862 1.458 -4.878 106 HG3 GLU 12 1HG GLU 12 4.542 2.607 -5.084 107 H SER 13 H SER 13 5.206 2.002 -0.118 108 HA SER 13 HA SER 13 7.452 3.630 0.756 109 HB2 SER 13 2HB SER 13 5.099 2.638 2.364 110 HB3 SER 13 1HB SER 13 6.035 4.107 2.626 111 HG SER 13 HG SER 13 4.864 5.071 1.174 112 H LEU 14 H LEU 14 6.428 0.326 1.225 113 HA LEU 14 HA LEU 14 7.677 -0.372 3.647 114 HB2 LEU 14 2HB LEU 14 6.307 -1.902 2.356 115 HB3 LEU 14 1HB LEU 14 7.455 -1.868 1.018 116 HG LEU 14 HG LEU 14 9.181 -2.857 2.529 117 HD11 LEU 14 1HD1 LEU 14 8.003 -3.988 4.617 118 HD12 LEU 14 2HD1 LEU 14 6.890 -2.631 4.449 119 HD13 LEU 14 3HD1 LEU 14 8.607 -2.334 4.717 120 HD21 LEU 14 3HD2 LEU 14 8.041 -4.417 1.136 121 HD22 LEU 14 1HD2 LEU 14 6.562 -4.304 2.091 122 HD23 LEU 14 2HD2 LEU 14 7.979 -5.119 2.753 123 H LYS 15 H LYS 15 9.242 -1.040 0.494 124 HA LYS 15 HA LYS 15 11.838 -0.149 1.695 125 HB2 LYS 15 2HB LYS 15 11.281 -2.686 1.624 126 HB3 LYS 15 1HB LYS 15 11.553 -2.543 -0.113 127 HG2 LYS 15 2HG LYS 15 13.696 -1.186 1.176 128 HG3 LYS 15 1HG LYS 15 13.504 -2.739 1.990 129 HD2 LYS 15 2HD LYS 15 13.597 -3.904 -0.171 130 HD3 LYS 15 1HD LYS 15 13.746 -2.359 -1.009 131 HE2 LYS 15 2HE LYS 15 15.805 -2.030 0.643 132 HE3 LYS 15 1HE LYS 15 15.775 -3.805 0.657 133 HZ1 LYS 15 3HZ LYS 15 17.102 -2.910 -1.197 134 HZ2 LYS 15 1HZ LYS 15 15.722 -2.127 -1.796 135 HZ3 LYS 15 2HZ LYS 15 15.776 -3.824 -1.736 136 H SER 16 H SER 16 9.850 -0.585 -1.187 137 HA SER 16 HA SER 16 11.723 0.142 -3.188 138 HB2 SER 16 2HB SER 16 9.083 -0.583 -3.023 139 HB3 SER 16 1HB SER 16 8.954 1.106 -3.508 140 HG SER 16 HG SER 16 9.485 0.445 -5.421 141 H PHE 17 H PHE 17 10.330 2.073 -0.694 142 HA PHE 17 HA PHE 17 10.075 4.628 -1.805 143 HB2 PHE 17 2HB PHE 17 10.426 5.397 0.454 144 HB3 PHE 17 1HB PHE 17 9.657 3.815 0.565 145 HD1 PHE 17 2HD PHE 17 12.877 5.634 0.861 146 HD2 PHE 17 1HD PHE 17 10.812 1.922 1.506 147 HE1 PHE 17 2HE PHE 17 14.784 4.807 2.210 148 HE2 PHE 17 1HE PHE 17 12.722 1.097 2.857 149 HZ PHE 17 HZ PHE 17 14.707 2.539 3.208 150 HN1 NH2 18 2H PHE 17 13.257 6.015 -2.513 151 HN2 NH2 18 1H PHE 17 11.575 6.238 -2.488 Start of MODEL 17 1 H1 MET 1 1HT MET 1 -13.427 -1.611 7.006 2 H2 MET 1 2HT MET 1 -12.210 -0.850 6.096 3 H3 MET 1 3HT MET 1 -12.389 -2.538 6.036 4 HA MET 1 HA MET 1 -14.679 -2.157 5.087 5 HB2 MET 1 2HB MET 1 -13.475 0.604 5.248 6 HB3 MET 1 1HB MET 1 -14.733 0.238 4.065 7 HG2 MET 1 2HG MET 1 -15.941 -0.810 6.189 8 HG3 MET 1 1HG MET 1 -14.905 0.328 7.051 9 HE1 MET 1 3HE MET 1 -15.680 3.676 6.084 10 HE2 MET 1 1HE MET 1 -14.673 2.449 6.864 11 HE3 MET 1 2HE MET 1 -16.224 2.897 7.568 12 H ALA 2 H ALA 2 -11.505 -0.765 4.229 13 HA ALA 2 HA ALA 2 -11.385 -2.498 1.842 14 HB1 ALA 2 1HB ALA 2 -12.650 -0.152 1.540 15 HB2 ALA 2 2HB ALA 2 -11.626 -0.820 0.270 16 HB3 ALA 2 3HB ALA 2 -10.993 0.422 1.350 17 H THR 3 H THR 3 -9.896 0.315 3.483 18 HA THR 3 HA THR 3 -7.614 0.880 3.785 19 HB THR 3 HB THR 3 -6.406 -0.982 4.854 20 HG1 THR 3 1HG THR 3 -7.005 -2.608 3.398 21 HG21 THR 3 3HG2 THR 3 -8.059 -1.524 6.579 22 HG22 THR 3 1HG2 THR 3 -9.365 -1.023 5.506 23 HG23 THR 3 2HG2 THR 3 -8.211 0.168 6.104 24 H LEU 4 H LEU 4 -8.220 0.568 1.038 25 HA LEU 4 HA LEU 4 -6.389 -1.213 -0.294 26 HB2 LEU 4 2HB LEU 4 -7.977 1.243 -1.062 27 HB3 LEU 4 1HB LEU 4 -6.970 0.387 -2.230 28 HG LEU 4 HG LEU 4 -8.889 -1.203 -0.572 29 HD11 LEU 4 1HD1 LEU 4 -9.612 0.545 -2.939 30 HD12 LEU 4 2HD1 LEU 4 -10.330 0.572 -1.328 31 HD13 LEU 4 3HD1 LEU 4 -10.607 -0.805 -2.395 32 HD21 LEU 4 3HD2 LEU 4 -7.736 -1.345 -3.371 33 HD22 LEU 4 1HD2 LEU 4 -9.004 -2.430 -2.804 34 HD23 LEU 4 2HD2 LEU 4 -7.424 -2.438 -2.023 35 H GLU 5 H GLU 5 -6.298 2.338 0.251 36 HA GLU 5 HA GLU 5 -3.729 2.785 -0.856 37 HB2 GLU 5 2HB GLU 5 -5.650 4.115 0.933 38 HB3 GLU 5 1HB GLU 5 -3.977 4.585 1.238 39 HG2 GLU 5 2HG GLU 5 -3.706 5.078 -1.190 40 HG3 GLU 5 1HG GLU 5 -5.412 4.701 -1.431 41 H LYS 6 H LYS 6 -4.705 1.744 2.379 42 HA LYS 6 HA LYS 6 -2.109 1.838 3.590 43 HB2 LYS 6 2HB LYS 6 -4.670 1.376 4.384 44 HB3 LYS 6 1HB LYS 6 -4.048 -0.274 4.367 45 HG2 LYS 6 2HG LYS 6 -2.018 1.250 5.575 46 HG3 LYS 6 1HG LYS 6 -3.520 1.863 6.267 47 HD2 LYS 6 2HD LYS 6 -3.678 -1.003 6.130 48 HD3 LYS 6 1HD LYS 6 -2.162 -0.556 6.912 49 HE2 LYS 6 2HE LYS 6 -3.580 -0.500 8.754 50 HE3 LYS 6 1HE LYS 6 -3.785 1.170 8.186 51 HZ1 LYS 6 3HZ LYS 6 -5.918 -0.037 8.486 52 HZ2 LYS 6 1HZ LYS 6 -5.441 -1.119 7.269 53 HZ3 LYS 6 2HZ LYS 6 -5.675 0.523 6.900 54 H LEU 7 H LEU 7 -3.443 -0.167 1.141 55 HA LEU 7 HA LEU 7 -1.542 -2.366 1.705 56 HB2 LEU 7 2HB LEU 7 -3.180 -3.687 0.828 57 HB3 LEU 7 1HB LEU 7 -4.210 -2.275 1.025 58 HG LEU 7 HG LEU 7 -3.298 -1.604 -1.337 59 HD11 LEU 7 1HD1 LEU 7 -2.265 -3.205 -2.607 60 HD12 LEU 7 2HD1 LEU 7 -3.154 -4.526 -1.848 61 HD13 LEU 7 3HD1 LEU 7 -1.765 -3.813 -1.029 62 HD21 LEU 7 3HD2 LEU 7 -5.403 -2.150 -1.942 63 HD22 LEU 7 1HD2 LEU 7 -5.563 -3.002 -0.406 64 HD23 LEU 7 2HD2 LEU 7 -5.034 -3.871 -1.846 65 H MET 8 H MET 8 -2.174 0.259 -0.506 66 HA MET 8 HA MET 8 -0.366 -0.722 -2.585 67 HB2 MET 8 2HB MET 8 -2.445 0.630 -2.973 68 HB3 MET 8 1HB MET 8 -1.660 1.987 -2.165 69 HG2 MET 8 2HG MET 8 0.257 1.617 -3.880 70 HG3 MET 8 1HG MET 8 -0.938 0.689 -4.786 71 HE1 MET 8 3HE MET 8 0.265 2.797 -6.298 72 HE2 MET 8 1HE MET 8 -1.042 3.821 -6.909 73 HE3 MET 8 2HE MET 8 -1.227 2.069 -6.884 74 H LYS 9 H LYS 9 -0.410 2.125 -0.415 75 HA LYS 9 HA LYS 9 2.171 3.119 -0.921 76 HB2 LYS 9 2HB LYS 9 0.861 4.481 0.417 77 HB3 LYS 9 1HB LYS 9 0.193 3.123 1.318 78 HG2 LYS 9 2HG LYS 9 3.106 3.716 1.649 79 HG3 LYS 9 1HG LYS 9 1.948 4.792 2.432 80 HD2 LYS 9 2HD LYS 9 1.089 2.092 2.864 81 HD3 LYS 9 1HD LYS 9 2.797 2.203 3.291 82 HE2 LYS 9 2HE LYS 9 2.294 4.181 4.725 83 HE3 LYS 9 1HE LYS 9 0.570 3.987 4.344 84 HZ1 LYS 9 3HZ LYS 9 2.299 1.864 5.500 85 HZ2 LYS 9 1HZ LYS 9 0.634 1.753 5.200 86 HZ3 LYS 9 2HZ LYS 9 1.210 2.813 6.396 87 H ALA 10 H ALA 10 1.210 0.264 0.862 88 HA ALA 10 HA ALA 10 3.612 -0.119 2.387 89 HB1 ALA 10 1HB ALA 10 1.935 -1.475 3.153 90 HB2 ALA 10 2HB ALA 10 2.590 -2.614 1.975 91 HB3 ALA 10 3HB ALA 10 1.196 -1.616 1.559 92 H PHE 11 H PHE 11 2.584 -1.213 -0.848 93 HA PHE 11 HA PHE 11 4.942 -2.817 -1.350 94 HB2 PHE 11 2HB PHE 11 2.958 -1.519 -3.243 95 HB3 PHE 11 1HB PHE 11 3.989 -2.900 -3.605 96 HD1 PHE 11 1HD PHE 11 3.501 -3.935 -0.556 97 HD2 PHE 11 2HD PHE 11 1.001 -2.926 -3.904 98 HE1 PHE 11 1HE PHE 11 1.737 -5.452 0.300 99 HE2 PHE 11 2HE PHE 11 -0.759 -4.444 -3.047 100 HZ PHE 11 HZ PHE 11 -0.392 -5.708 -0.945 101 H GLU 12 H GLU 12 4.321 0.578 -1.420 102 HA GLU 12 HA GLU 12 6.640 1.057 -3.250 103 HB2 GLU 12 2HB GLU 12 4.054 2.141 -2.987 104 HB3 GLU 12 1HB GLU 12 5.142 3.394 -2.391 105 HG2 GLU 12 2HG GLU 12 6.112 3.719 -4.440 106 HG3 GLU 12 1HG GLU 12 5.984 2.016 -4.885 107 H SER 13 H SER 13 5.316 2.024 -0.076 108 HA SER 13 HA SER 13 7.909 3.266 0.617 109 HB2 SER 13 2HB SER 13 5.453 4.205 0.899 110 HB3 SER 13 1HB SER 13 5.484 3.241 2.373 111 HG SER 13 HG SER 13 6.357 5.593 2.230 112 H LEU 14 H LEU 14 5.983 0.462 1.309 113 HA LEU 14 HA LEU 14 7.785 -0.240 3.567 114 HB2 LEU 14 2HB LEU 14 5.139 0.006 3.645 115 HB3 LEU 14 1HB LEU 14 5.202 -1.640 3.012 116 HG LEU 14 HG LEU 14 7.085 -1.699 5.038 117 HD11 LEU 14 1HD1 LEU 14 6.166 -0.619 6.964 118 HD12 LEU 14 2HD1 LEU 14 4.677 -0.214 6.110 119 HD13 LEU 14 3HD1 LEU 14 6.184 0.599 5.689 120 HD21 LEU 14 3HD2 LEU 14 4.990 -2.721 6.323 121 HD22 LEU 14 1HD2 LEU 14 5.673 -3.536 4.916 122 HD23 LEU 14 2HD2 LEU 14 4.226 -2.542 4.744 123 H LYS 15 H LYS 15 8.638 -0.644 0.856 124 HA LYS 15 HA LYS 15 8.107 -3.361 -0.010 125 HB2 LYS 15 2HB LYS 15 9.053 -1.130 -1.168 126 HB3 LYS 15 1HB LYS 15 10.591 -1.898 -0.772 127 HG2 LYS 15 2HG LYS 15 8.413 -3.487 -2.108 128 HG3 LYS 15 1HG LYS 15 9.467 -2.447 -3.067 129 HD2 LYS 15 2HD LYS 15 11.387 -3.648 -1.716 130 HD3 LYS 15 1HD LYS 15 10.162 -4.895 -1.475 131 HE2 LYS 15 2HE LYS 15 10.311 -3.934 -4.258 132 HE3 LYS 15 1HE LYS 15 11.793 -4.733 -3.694 133 HZ1 LYS 15 3HZ LYS 15 9.020 -5.788 -3.555 134 HZ2 LYS 15 1HZ LYS 15 10.335 -6.499 -2.751 135 HZ3 LYS 15 2HZ LYS 15 10.318 -6.426 -4.448 136 H SER 16 H SER 16 10.767 -1.776 1.714 137 HA SER 16 HA SER 16 11.460 -3.919 3.415 138 HB2 SER 16 2HB SER 16 12.389 -4.126 0.620 139 HB3 SER 16 1HB SER 16 13.660 -4.354 1.819 140 HG SER 16 HG SER 16 12.854 -6.292 1.954 141 H PHE 17 H PHE 17 12.174 -0.985 1.819 142 HA PHE 17 HA PHE 17 14.756 -0.237 2.487 143 HB2 PHE 17 2HB PHE 17 12.511 1.662 3.091 144 HB3 PHE 17 1HB PHE 17 13.987 1.939 2.177 145 HD1 PHE 17 2HD PHE 17 14.209 0.537 -0.065 146 HD2 PHE 17 1HD PHE 17 10.505 1.379 1.939 147 HE1 PHE 17 2HE PHE 17 12.971 0.104 -2.170 148 HE2 PHE 17 1HE PHE 17 9.268 0.943 -0.163 149 HZ PHE 17 HZ PHE 17 10.501 0.309 -2.220 150 HN1 NH2 18 2H PHE 17 12.883 0.397 6.116 151 HN2 NH2 18 1H PHE 17 11.982 0.529 4.683 Start of MODEL 18 1 H1 MET 1 1HT MET 1 -15.487 0.912 5.236 2 H2 MET 1 2HT MET 1 -16.180 -0.634 5.103 3 H3 MET 1 3HT MET 1 -16.214 0.432 3.780 4 HA MET 1 HA MET 1 -13.792 -0.846 4.949 5 HB2 MET 1 2HB MET 1 -15.513 -1.201 2.491 6 HB3 MET 1 1HB MET 1 -13.854 -1.796 2.541 7 HG2 MET 1 2HG MET 1 -14.651 -2.841 4.846 8 HG3 MET 1 1HG MET 1 -16.243 -2.709 4.098 9 HE1 MET 1 3HE MET 1 -12.536 -4.912 2.944 10 HE2 MET 1 1HE MET 1 -13.409 -5.567 4.336 11 HE3 MET 1 2HE MET 1 -12.927 -3.874 4.312 12 H ALA 2 H ALA 2 -11.910 0.234 4.470 13 HA ALA 2 HA ALA 2 -11.580 1.841 2.062 14 HB1 ALA 2 1HB ALA 2 -13.052 3.217 3.603 15 HB2 ALA 2 2HB ALA 2 -11.545 4.007 3.137 16 HB3 ALA 2 3HB ALA 2 -11.698 3.271 4.733 17 H THR 3 H THR 3 -9.986 -0.210 2.853 18 HA THR 3 HA THR 3 -7.562 1.139 3.998 19 HB THR 3 HB THR 3 -8.545 -0.500 5.535 20 HG1 THR 3 1HG THR 3 -6.734 -1.951 5.599 21 HG21 THR 3 3HG2 THR 3 -8.305 -2.980 4.499 22 HG22 THR 3 1HG2 THR 3 -8.710 -2.090 3.031 23 HG23 THR 3 2HG2 THR 3 -9.802 -2.052 4.416 24 H LEU 4 H LEU 4 -8.171 1.127 1.214 25 HA LEU 4 HA LEU 4 -6.664 -1.043 -0.043 26 HB2 LEU 4 2HB LEU 4 -8.199 1.397 -0.891 27 HB3 LEU 4 1HB LEU 4 -7.139 0.600 -2.053 28 HG LEU 4 HG LEU 4 -8.363 -1.582 -1.223 29 HD11 LEU 4 1HD1 LEU 4 -9.761 -0.871 0.496 30 HD12 LEU 4 2HD1 LEU 4 -10.862 -0.791 -0.880 31 HD13 LEU 4 3HD1 LEU 4 -10.095 0.678 -0.278 32 HD21 LEU 4 3HD2 LEU 4 -8.436 -0.565 -3.516 33 HD22 LEU 4 1HD2 LEU 4 -9.797 0.427 -2.988 34 HD23 LEU 4 2HD2 LEU 4 -9.955 -1.329 -3.048 35 H GLU 5 H GLU 5 -6.285 2.522 0.190 36 HA GLU 5 HA GLU 5 -3.715 2.675 -0.991 37 HB2 GLU 5 2HB GLU 5 -5.559 4.337 0.425 38 HB3 GLU 5 1HB GLU 5 -3.976 4.556 1.171 39 HG2 GLU 5 2HG GLU 5 -3.804 6.098 -0.541 40 HG3 GLU 5 1HG GLU 5 -3.192 4.669 -1.373 41 H LYS 6 H LYS 6 -4.689 1.959 2.333 42 HA LYS 6 HA LYS 6 -2.081 1.946 3.506 43 HB2 LYS 6 2HB LYS 6 -4.805 1.270 4.158 44 HB3 LYS 6 1HB LYS 6 -3.751 -0.037 4.698 45 HG2 LYS 6 2HG LYS 6 -2.279 2.032 5.554 46 HG3 LYS 6 1HG LYS 6 -3.864 2.804 5.601 47 HD2 LYS 6 2HD LYS 6 -4.466 0.417 6.747 48 HD3 LYS 6 1HD LYS 6 -2.788 0.595 7.263 49 HE2 LYS 6 2HE LYS 6 -4.550 2.998 7.521 50 HE3 LYS 6 1HE LYS 6 -4.782 1.677 8.683 51 HZ1 LYS 6 3HZ LYS 6 -2.240 3.072 8.043 52 HZ2 LYS 6 1HZ LYS 6 -2.327 1.657 8.973 53 HZ3 LYS 6 2HZ LYS 6 -3.068 3.083 9.527 54 H LEU 7 H LEU 7 -3.568 -0.120 1.191 55 HA LEU 7 HA LEU 7 -1.804 -2.399 1.836 56 HB2 LEU 7 2HB LEU 7 -3.478 -3.637 0.886 57 HB3 LEU 7 1HB LEU 7 -4.431 -2.173 1.092 58 HG LEU 7 HG LEU 7 -3.393 -1.548 -1.265 59 HD11 LEU 7 1HD1 LEU 7 -1.988 -3.709 -1.142 60 HD12 LEU 7 2HD1 LEU 7 -2.853 -3.399 -2.647 61 HD13 LEU 7 3HD1 LEU 7 -3.495 -4.559 -1.484 62 HD21 LEU 7 3HD2 LEU 7 -5.783 -2.959 -0.379 63 HD22 LEU 7 1HD2 LEU 7 -5.359 -3.391 -2.036 64 HD23 LEU 7 2HD2 LEU 7 -5.621 -1.702 -1.604 65 H MET 8 H MET 8 -2.231 0.185 -0.483 66 HA MET 8 HA MET 8 -0.312 -0.936 -2.400 67 HB2 MET 8 2HB MET 8 -2.516 0.642 -2.586 68 HB3 MET 8 1HB MET 8 -1.251 1.872 -2.574 69 HG2 MET 8 2HG MET 8 -1.468 1.354 -4.859 70 HG3 MET 8 1HG MET 8 -0.089 0.377 -4.355 71 HE1 MET 8 3HE MET 8 -1.363 -1.236 -7.034 72 HE2 MET 8 1HE MET 8 -1.854 0.427 -6.683 73 HE3 MET 8 2HE MET 8 -3.071 -0.828 -6.901 74 H LYS 9 H LYS 9 -0.514 1.829 -0.151 75 HA LYS 9 HA LYS 9 1.941 3.094 -0.682 76 HB2 LYS 9 2HB LYS 9 -0.093 3.044 1.331 77 HB3 LYS 9 1HB LYS 9 1.468 3.007 2.147 78 HG2 LYS 9 2HG LYS 9 1.509 5.248 1.838 79 HG3 LYS 9 1HG LYS 9 1.867 4.886 0.150 80 HD2 LYS 9 2HD LYS 9 -0.998 4.772 0.915 81 HD3 LYS 9 1HD LYS 9 -0.262 6.375 0.927 82 HE2 LYS 9 2HE LYS 9 0.714 5.354 -1.433 83 HE3 LYS 9 1HE LYS 9 -0.909 4.638 -1.368 84 HZ1 LYS 9 3HZ LYS 9 -1.725 6.894 -0.715 85 HZ2 LYS 9 1HZ LYS 9 -1.150 6.790 -2.306 86 HZ3 LYS 9 2HZ LYS 9 -0.188 7.506 -1.103 87 H ALA 10 H ALA 10 1.357 0.022 0.892 88 HA ALA 10 HA ALA 10 3.903 -0.198 2.229 89 HB1 ALA 10 1HB ALA 10 3.172 -2.706 2.059 90 HB2 ALA 10 2HB ALA 10 1.695 -2.053 1.350 91 HB3 ALA 10 3HB ALA 10 2.163 -1.598 2.989 92 H PHE 11 H PHE 11 2.680 -1.402 -0.912 93 HA PHE 11 HA PHE 11 5.022 -2.786 -1.719 94 HB2 PHE 11 2HB PHE 11 3.035 -1.252 -3.418 95 HB3 PHE 11 1HB PHE 11 3.996 -2.640 -3.922 96 HD1 PHE 11 2HD PHE 11 3.696 -4.242 -1.309 97 HD2 PHE 11 1HD PHE 11 0.857 -2.177 -3.785 98 HE1 PHE 11 2HE PHE 11 1.898 -5.748 -0.506 99 HE2 PHE 11 1HE PHE 11 -0.937 -3.684 -2.983 100 HZ PHE 11 HZ PHE 11 -0.419 -5.471 -1.344 101 H GLU 12 H GLU 12 4.383 0.616 -1.497 102 HA GLU 12 HA GLU 12 6.796 1.227 -3.164 103 HB2 GLU 12 2HB GLU 12 4.142 2.343 -2.799 104 HB3 GLU 12 1HB GLU 12 5.377 3.567 -2.513 105 HG2 GLU 12 2HG GLU 12 6.425 3.018 -4.683 106 HG3 GLU 12 1HG GLU 12 5.181 1.802 -4.973 107 H SER 13 H SER 13 5.186 2.016 -0.082 108 HA SER 13 HA SER 13 7.378 3.648 0.880 109 HB2 SER 13 2HB SER 13 4.896 3.754 1.473 110 HB3 SER 13 1HB SER 13 5.178 2.335 2.478 111 HG SER 13 HG SER 13 5.424 4.647 3.347 112 H LEU 14 H LEU 14 6.513 0.263 1.135 113 HA LEU 14 HA LEU 14 8.014 -0.525 3.396 114 HB2 LEU 14 2HB LEU 14 6.481 -1.960 2.099 115 HB3 LEU 14 1HB LEU 14 7.620 -1.963 0.752 116 HG LEU 14 HG LEU 14 9.330 -2.855 2.503 117 HD11 LEU 14 1HD1 LEU 14 8.008 -4.309 4.202 118 HD12 LEU 14 2HD1 LEU 14 6.675 -3.198 3.888 119 HD13 LEU 14 3HD1 LEU 14 8.192 -2.591 4.550 120 HD21 LEU 14 3HD2 LEU 14 8.407 -4.173 0.619 121 HD22 LEU 14 1HD2 LEU 14 6.996 -4.574 1.599 122 HD23 LEU 14 2HD2 LEU 14 8.591 -5.167 2.065 123 H LYS 15 H LYS 15 9.202 -0.935 0.030 124 HA LYS 15 HA LYS 15 11.946 -0.260 1.041 125 HB2 LYS 15 2HB LYS 15 11.446 -2.703 0.657 126 HB3 LYS 15 1HB LYS 15 11.195 -2.322 -1.047 127 HG2 LYS 15 2HG LYS 15 13.620 -1.102 -0.499 128 HG3 LYS 15 1HG LYS 15 13.702 -2.582 0.455 129 HD2 LYS 15 2HD LYS 15 13.596 -3.956 -1.405 130 HD3 LYS 15 1HD LYS 15 12.698 -2.771 -2.356 131 HE2 LYS 15 2HE LYS 15 15.076 -1.445 -1.912 132 HE3 LYS 15 1HE LYS 15 15.610 -3.127 -2.099 133 HZ1 LYS 15 3HZ LYS 15 15.409 -2.143 -4.266 134 HZ2 LYS 15 1HZ LYS 15 13.833 -1.611 -3.937 135 HZ3 LYS 15 2HZ LYS 15 14.156 -3.274 -4.073 136 H SER 16 H SER 16 9.653 -0.137 -1.649 137 HA SER 16 HA SER 16 11.346 0.956 -3.649 138 HB2 SER 16 2HB SER 16 8.655 0.285 -3.286 139 HB3 SER 16 1HB SER 16 8.630 2.003 -3.670 140 HG SER 16 HG SER 16 8.945 -0.006 -5.326 141 H PHE 17 H PHE 17 10.217 2.390 -0.726 142 HA PHE 17 HA PHE 17 9.904 5.107 -1.366 143 HB2 PHE 17 2HB PHE 17 10.432 5.475 0.972 144 HB3 PHE 17 1HB PHE 17 9.582 3.938 0.846 145 HD1 PHE 17 2HD PHE 17 12.961 5.478 1.143 146 HD2 PHE 17 1HD PHE 17 10.620 1.895 1.505 147 HE1 PHE 17 2HE PHE 17 14.879 4.334 2.220 148 HE2 PHE 17 1HE PHE 17 12.538 0.753 2.585 149 HZ PHE 17 HZ PHE 17 14.668 1.972 2.940 150 HN1 NH2 18 2H PHE 17 13.078 6.614 -1.896 151 HN2 NH2 18 1H PHE 17 11.416 6.862 -1.656 Start of MODEL 19 1 H1 MET 1 1HT MET 1 -14.939 0.143 4.721 2 H2 MET 1 2HT MET 1 -15.469 -1.007 5.854 3 H3 MET 1 3HT MET 1 -15.088 -1.485 4.268 4 HA MET 1 HA MET 1 -13.097 -0.319 6.143 5 HB2 MET 1 2HB MET 1 -14.474 -2.754 6.311 6 HB3 MET 1 1HB MET 1 -12.937 -3.176 5.555 7 HG2 MET 1 2HG MET 1 -11.900 -1.666 7.430 8 HG3 MET 1 1HG MET 1 -13.439 -1.940 8.249 9 HE1 MET 1 3HE MET 1 -11.566 -4.314 10.331 10 HE2 MET 1 1HE MET 1 -12.100 -2.653 10.043 11 HE3 MET 1 2HE MET 1 -10.491 -3.164 9.540 12 H ALA 2 H ALA 2 -12.997 0.734 3.717 13 HA ALA 2 HA ALA 2 -11.627 -0.979 1.759 14 HB1 ALA 2 1HB ALA 2 -13.119 0.683 0.925 15 HB2 ALA 2 2HB ALA 2 -11.507 1.315 0.590 16 HB3 ALA 2 3HB ALA 2 -12.428 1.931 1.963 17 H THR 3 H THR 3 -9.644 -1.574 2.810 18 HA THR 3 HA THR 3 -7.802 0.665 3.551 19 HB THR 3 HB THR 3 -6.562 -1.326 4.612 20 HG1 THR 3 1HG THR 3 -7.670 -3.209 4.733 21 HG21 THR 3 3HG2 THR 3 -8.215 0.322 5.730 22 HG22 THR 3 1HG2 THR 3 -7.878 -1.195 6.566 23 HG23 THR 3 2HG2 THR 3 -9.374 -1.006 5.651 24 H LEU 4 H LEU 4 -8.207 0.197 0.790 25 HA LEU 4 HA LEU 4 -6.201 -1.589 -0.290 26 HB2 LEU 4 2HB LEU 4 -8.292 0.235 -1.180 27 HB3 LEU 4 1HB LEU 4 -6.853 0.375 -2.190 28 HG LEU 4 HG LEU 4 -7.670 -2.391 -1.501 29 HD11 LEU 4 1HD1 LEU 4 -9.247 -1.998 -3.686 30 HD12 LEU 4 2HD1 LEU 4 -9.470 -0.461 -2.849 31 HD13 LEU 4 3HD1 LEU 4 -9.852 -1.975 -2.029 32 HD21 LEU 4 3HD2 LEU 4 -6.619 -2.866 -3.492 33 HD22 LEU 4 1HD2 LEU 4 -5.853 -1.311 -3.170 34 HD23 LEU 4 2HD2 LEU 4 -7.221 -1.406 -4.278 35 H GLU 5 H GLU 5 -6.389 1.992 -0.031 36 HA GLU 5 HA GLU 5 -3.793 2.541 -1.029 37 HB2 GLU 5 2HB GLU 5 -5.874 3.860 0.611 38 HB3 GLU 5 1HB GLU 5 -4.247 4.502 0.833 39 HG2 GLU 5 2HG GLU 5 -4.883 5.771 -0.984 40 HG3 GLU 5 1HG GLU 5 -4.246 4.367 -1.840 41 H LYS 6 H LYS 6 -4.891 1.680 2.221 42 HA LYS 6 HA LYS 6 -2.383 2.044 3.562 43 HB2 LYS 6 2HB LYS 6 -5.028 0.860 4.009 44 HB3 LYS 6 1HB LYS 6 -3.746 -0.044 4.815 45 HG2 LYS 6 2HG LYS 6 -3.959 2.964 5.022 46 HG3 LYS 6 1HG LYS 6 -4.787 1.886 6.147 47 HD2 LYS 6 2HD LYS 6 -2.830 1.182 7.132 48 HD3 LYS 6 1HD LYS 6 -1.895 1.363 5.647 49 HE2 LYS 6 2HE LYS 6 -1.100 3.141 6.991 50 HE3 LYS 6 1HE LYS 6 -2.337 3.933 5.994 51 HZ1 LYS 6 3HZ LYS 6 -2.659 4.393 8.366 52 HZ2 LYS 6 1HZ LYS 6 -2.808 2.733 8.673 53 HZ3 LYS 6 2HZ LYS 6 -3.966 3.525 7.714 54 H LEU 7 H LEU 7 -3.429 -0.215 1.195 55 HA LEU 7 HA LEU 7 -1.376 -2.196 1.987 56 HB2 LEU 7 2HB LEU 7 -2.882 -3.722 1.209 57 HB3 LEU 7 1HB LEU 7 -4.030 -2.391 1.248 58 HG LEU 7 HG LEU 7 -3.141 -1.862 -1.143 59 HD11 LEU 7 1HD1 LEU 7 -1.949 -3.475 -2.273 60 HD12 LEU 7 2HD1 LEU 7 -2.628 -4.793 -1.318 61 HD13 LEU 7 3HD1 LEU 7 -1.344 -3.789 -0.646 62 HD21 LEU 7 3HD2 LEU 7 -4.596 -4.389 -1.383 63 HD22 LEU 7 1HD2 LEU 7 -5.115 -2.756 -1.800 64 HD23 LEU 7 2HD2 LEU 7 -5.282 -3.339 -0.144 65 H MET 8 H MET 8 -2.273 0.109 -0.495 66 HA MET 8 HA MET 8 -0.365 -0.795 -2.484 67 HB2 MET 8 2HB MET 8 -2.547 0.539 -2.758 68 HB3 MET 8 1HB MET 8 -1.625 1.939 -2.208 69 HG2 MET 8 2HG MET 8 -1.516 1.969 -4.601 70 HG3 MET 8 1HG MET 8 0.057 1.398 -4.043 71 HE1 MET 8 3HE MET 8 -1.552 1.019 -6.976 72 HE2 MET 8 1HE MET 8 -0.740 -0.496 -7.396 73 HE3 MET 8 2HE MET 8 0.161 0.807 -6.624 74 H LYS 9 H LYS 9 -0.489 2.021 -0.270 75 HA LYS 9 HA LYS 9 2.016 3.175 -0.852 76 HB2 LYS 9 2HB LYS 9 0.056 3.106 1.349 77 HB3 LYS 9 1HB LYS 9 1.691 3.516 1.867 78 HG2 LYS 9 2HG LYS 9 1.136 5.625 1.226 79 HG3 LYS 9 1HG LYS 9 1.446 5.031 -0.406 80 HD2 LYS 9 2HD LYS 9 -0.802 4.832 -0.911 81 HD3 LYS 9 1HD LYS 9 -1.261 4.552 0.769 82 HE2 LYS 9 2HE LYS 9 -0.677 6.969 1.248 83 HE3 LYS 9 1HE LYS 9 -0.493 7.199 -0.501 84 HZ1 LYS 9 3HZ LYS 9 -2.759 7.683 0.168 85 HZ2 LYS 9 1HZ LYS 9 -2.909 6.151 0.878 86 HZ3 LYS 9 2HZ LYS 9 -2.726 6.290 -0.804 87 H ALA 10 H ALA 10 1.314 0.200 0.836 88 HA ALA 10 HA ALA 10 3.784 -0.029 2.295 89 HB1 ALA 10 1HB ALA 10 2.108 -2.294 1.202 90 HB2 ALA 10 2HB ALA 10 1.526 -1.276 2.520 91 HB3 ALA 10 3HB ALA 10 2.995 -2.231 2.725 92 H PHE 11 H PHE 11 2.703 -1.631 -0.729 93 HA PHE 11 HA PHE 11 5.118 -2.885 -1.424 94 HB2 PHE 11 2HB PHE 11 3.080 -1.573 -3.246 95 HB3 PHE 11 1HB PHE 11 4.138 -2.916 -3.665 96 HD1 PHE 11 2HD PHE 11 3.712 -4.053 -0.642 97 HD2 PHE 11 1HD PHE 11 1.149 -3.013 -3.930 98 HE1 PHE 11 2HE PHE 11 1.994 -5.630 0.196 99 HE2 PHE 11 1HE PHE 11 -0.566 -4.591 -3.092 100 HZ PHE 11 HZ PHE 11 -0.143 -5.903 -1.030 101 H GLU 12 H GLU 12 4.326 0.505 -1.518 102 HA GLU 12 HA GLU 12 6.698 1.083 -3.237 103 HB2 GLU 12 2HB GLU 12 4.041 2.159 -2.825 104 HB3 GLU 12 1HB GLU 12 5.249 3.420 -2.589 105 HG2 GLU 12 2HG GLU 12 6.252 2.905 -4.769 106 HG3 GLU 12 1HG GLU 12 5.097 1.593 -5.005 107 H SER 13 H SER 13 5.211 2.004 -0.119 108 HA SER 13 HA SER 13 7.534 3.595 0.644 109 HB2 SER 13 2HB SER 13 5.113 4.059 1.203 110 HB3 SER 13 1HB SER 13 5.173 2.681 2.299 111 HG SER 13 HG SER 13 6.080 5.202 2.643 112 H LEU 14 H LEU 14 6.379 0.339 1.239 113 HA LEU 14 HA LEU 14 7.821 -0.308 3.594 114 HB2 LEU 14 2HB LEU 14 6.097 -1.677 2.346 115 HB3 LEU 14 1HB LEU 14 7.349 -2.084 1.177 116 HG LEU 14 HG LEU 14 6.953 -3.802 3.014 117 HD11 LEU 14 1HD1 LEU 14 9.273 -3.026 1.734 118 HD12 LEU 14 2HD1 LEU 14 9.077 -4.495 2.690 119 HD13 LEU 14 3HD1 LEU 14 9.756 -3.045 3.430 120 HD21 LEU 14 3HD2 LEU 14 6.772 -1.898 4.775 121 HD22 LEU 14 1HD2 LEU 14 8.535 -1.932 4.774 122 HD23 LEU 14 2HD2 LEU 14 7.624 -3.372 5.230 123 H LYS 15 H LYS 15 8.932 0.111 0.292 124 HA LYS 15 HA LYS 15 11.483 -1.210 0.545 125 HB2 LYS 15 2HB LYS 15 10.134 0.748 -1.262 126 HB3 LYS 15 1HB LYS 15 11.885 0.584 -1.392 127 HG2 LYS 15 2HG LYS 15 10.353 -1.955 -1.248 128 HG3 LYS 15 1HG LYS 15 10.150 -1.013 -2.726 129 HD2 LYS 15 2HD LYS 15 12.113 -1.845 -3.452 130 HD3 LYS 15 1HD LYS 15 12.912 -0.944 -2.164 131 HE2 LYS 15 2HE LYS 15 12.165 -2.997 -0.669 132 HE3 LYS 15 1HE LYS 15 12.117 -3.839 -2.230 133 HZ1 LYS 15 3HZ LYS 15 14.396 -2.236 -1.194 134 HZ2 LYS 15 1HZ LYS 15 14.343 -3.009 -2.702 135 HZ3 LYS 15 2HZ LYS 15 14.340 -3.932 -1.276 136 H SER 16 H SER 16 10.767 2.271 0.370 137 HA SER 16 HA SER 16 12.077 3.182 2.685 138 HB2 SER 16 2HB SER 16 14.147 2.261 2.037 139 HB3 SER 16 1HB SER 16 13.854 2.575 0.329 140 HG SER 16 HG SER 16 14.400 4.474 2.371 141 H PHE 17 H PHE 17 11.464 3.646 -0.711 142 HA PHE 17 HA PHE 17 11.435 6.580 -0.500 143 HB2 PHE 17 2HB PHE 17 10.782 6.224 -3.006 144 HB3 PHE 17 1HB PHE 17 12.417 5.807 -2.500 145 HD1 PHE 17 2HD PHE 17 9.001 4.313 -2.941 146 HD2 PHE 17 1HD PHE 17 13.245 3.645 -2.852 147 HE1 PHE 17 2HE PHE 17 8.653 1.968 -3.677 148 HE2 PHE 17 1HE PHE 17 12.894 1.301 -3.585 149 HZ PHE 17 HZ PHE 17 10.597 0.467 -4.003 150 HN1 NH2 18 2H PHE 17 7.919 7.120 -0.706 151 HN2 NH2 18 1H PHE 17 9.457 7.827 -0.825 Start of MODEL 20 1 H1 MET 1 1HT MET 1 -12.957 -3.560 1.375 2 H2 MET 1 2HT MET 1 -11.447 -3.355 0.624 3 H3 MET 1 3HT MET 1 -12.737 -4.053 -0.233 4 HA MET 1 HA MET 1 -12.281 -1.676 -0.822 5 HB2 MET 1 2HB MET 1 -14.730 -1.201 -0.781 6 HB3 MET 1 1HB MET 1 -14.386 -2.860 -1.268 7 HG2 MET 1 2HG MET 1 -14.998 -3.726 0.861 8 HG3 MET 1 1HG MET 1 -14.959 -2.130 1.609 9 HE1 MET 1 3HE MET 1 -17.786 -1.767 2.459 10 HE2 MET 1 1HE MET 1 -18.009 -0.505 1.239 11 HE3 MET 1 2HE MET 1 -16.420 -0.777 1.949 12 H ALA 2 H ALA 2 -11.370 -2.012 2.058 13 HA ALA 2 HA ALA 2 -12.157 0.716 2.967 14 HB1 ALA 2 1HB ALA 2 -12.596 -0.228 5.232 15 HB2 ALA 2 2HB ALA 2 -12.329 -1.847 4.584 16 HB3 ALA 2 3HB ALA 2 -13.695 -0.885 4.018 17 H THR 3 H THR 3 -9.664 -0.812 1.935 18 HA THR 3 HA THR 3 -7.736 0.487 3.672 19 HB THR 3 HB THR 3 -8.392 -1.401 5.103 20 HG1 THR 3 1HG THR 3 -5.893 -1.918 3.875 21 HG21 THR 3 3HG2 THR 3 -8.346 -2.806 2.559 22 HG22 THR 3 1HG2 THR 3 -9.083 -3.288 4.087 23 HG23 THR 3 2HG2 THR 3 -7.387 -3.652 3.774 24 H LEU 4 H LEU 4 -8.172 0.547 0.891 25 HA LEU 4 HA LEU 4 -6.342 -1.262 -0.474 26 HB2 LEU 4 2HB LEU 4 -8.132 1.051 -1.120 27 HB3 LEU 4 1HB LEU 4 -6.889 0.620 -2.292 28 HG LEU 4 HG LEU 4 -9.158 -0.505 -2.617 29 HD11 LEU 4 1HD1 LEU 4 -6.657 -1.366 -3.185 30 HD12 LEU 4 2HD1 LEU 4 -8.108 -2.270 -3.619 31 HD13 LEU 4 3HD1 LEU 4 -7.207 -2.694 -2.163 32 HD21 LEU 4 3HD2 LEU 4 -9.745 -2.343 -1.164 33 HD22 LEU 4 1HD2 LEU 4 -9.478 -0.932 -0.139 34 HD23 LEU 4 2HD2 LEU 4 -8.238 -2.180 -0.262 35 H GLU 5 H GLU 5 -6.331 2.300 0.061 36 HA GLU 5 HA GLU 5 -3.702 2.755 -0.899 37 HB2 GLU 5 2HB GLU 5 -5.694 4.082 0.861 38 HB3 GLU 5 1HB GLU 5 -4.030 4.638 1.041 39 HG2 GLU 5 2HG GLU 5 -4.042 4.736 -1.570 40 HG3 GLU 5 1HG GLU 5 -5.798 4.736 -1.391 41 H LYS 6 H LYS 6 -4.870 1.685 2.250 42 HA LYS 6 HA LYS 6 -2.363 1.857 3.644 43 HB2 LYS 6 2HB LYS 6 -5.068 0.983 4.060 44 HB3 LYS 6 1HB LYS 6 -3.984 -0.299 4.599 45 HG2 LYS 6 2HG LYS 6 -2.686 1.747 5.703 46 HG3 LYS 6 1HG LYS 6 -4.284 2.491 5.635 47 HD2 LYS 6 2HD LYS 6 -5.082 0.205 6.660 48 HD3 LYS 6 1HD LYS 6 -3.394 0.057 7.152 49 HE2 LYS 6 2HE LYS 6 -4.040 1.284 8.971 50 HE3 LYS 6 1HE LYS 6 -3.981 2.667 7.861 51 HZ1 LYS 6 3HZ LYS 6 -6.258 2.330 7.282 52 HZ2 LYS 6 1HZ LYS 6 -6.167 2.385 8.976 53 HZ3 LYS 6 2HZ LYS 6 -6.341 0.892 8.183 54 H LEU 7 H LEU 7 -3.472 -0.161 1.108 55 HA LEU 7 HA LEU 7 -1.555 -2.313 1.790 56 HB2 LEU 7 2HB LEU 7 -3.150 -3.686 0.914 57 HB3 LEU 7 1HB LEU 7 -4.211 -2.286 1.014 58 HG LEU 7 HG LEU 7 -3.262 -1.670 -1.322 59 HD11 LEU 7 1HD1 LEU 7 -1.636 -3.825 -0.860 60 HD12 LEU 7 2HD1 LEU 7 -2.015 -3.198 -2.463 61 HD13 LEU 7 3HD1 LEU 7 -2.921 -4.565 -1.814 62 HD21 LEU 7 3HD2 LEU 7 -4.837 -4.131 -1.680 63 HD22 LEU 7 1HD2 LEU 7 -5.232 -2.470 -2.120 64 HD23 LEU 7 2HD2 LEU 7 -5.506 -3.033 -0.471 65 H MET 8 H MET 8 -2.218 0.250 -0.492 66 HA MET 8 HA MET 8 -0.365 -0.701 -2.533 67 HB2 MET 8 2HB MET 8 -2.532 0.846 -2.581 68 HB3 MET 8 1HB MET 8 -1.340 2.119 -2.322 69 HG2 MET 8 2HG MET 8 -0.059 0.887 -4.279 70 HG3 MET 8 1HG MET 8 -1.669 0.285 -4.669 71 HE1 MET 8 3HE MET 8 -3.817 3.349 -5.052 72 HE2 MET 8 1HE MET 8 -3.644 1.758 -4.298 73 HE3 MET 8 2HE MET 8 -3.525 1.925 -6.048 74 H LYS 9 H LYS 9 -0.390 2.094 -0.282 75 HA LYS 9 HA LYS 9 2.166 3.119 -0.827 76 HB2 LYS 9 2HB LYS 9 0.705 2.881 1.825 77 HB3 LYS 9 1HB LYS 9 1.964 4.048 1.450 78 HG2 LYS 9 2HG LYS 9 -0.826 3.891 0.313 79 HG3 LYS 9 1HG LYS 9 -0.065 5.241 1.146 80 HD2 LYS 9 2HD LYS 9 0.686 4.189 -1.599 81 HD3 LYS 9 1HD LYS 9 -0.167 5.693 -1.262 82 HE2 LYS 9 2HE LYS 9 1.755 6.683 -0.246 83 HE3 LYS 9 1HE LYS 9 2.589 5.119 -0.131 84 HZ1 LYS 9 3HZ LYS 9 2.713 4.967 -2.480 85 HZ2 LYS 9 1HZ LYS 9 3.261 6.521 -2.079 86 HZ3 LYS 9 2HZ LYS 9 1.694 6.308 -2.700 87 H ALA 10 H ALA 10 1.289 0.192 0.879 88 HA ALA 10 HA ALA 10 3.739 -0.177 2.338 89 HB1 ALA 10 1HB ALA 10 1.426 -1.281 2.600 90 HB2 ALA 10 2HB ALA 10 2.827 -2.341 2.765 91 HB3 ALA 10 3HB ALA 10 1.904 -2.326 1.262 92 H PHE 11 H PHE 11 2.621 -1.245 -0.879 93 HA PHE 11 HA PHE 11 4.964 -2.816 -1.481 94 HB2 PHE 11 2HB PHE 11 2.952 -1.446 -3.289 95 HB3 PHE 11 1HB PHE 11 3.981 -2.804 -3.730 96 HD1 PHE 11 2HD PHE 11 3.507 -3.891 -0.655 97 HD2 PHE 11 1HD PHE 11 1.037 -2.919 -4.037 98 HE1 PHE 11 2HE PHE 11 1.768 -5.453 0.163 99 HE2 PHE 11 1HE PHE 11 -0.698 -4.486 -3.216 100 HZ PHE 11 HZ PHE 11 -0.333 -5.754 -1.118 101 H GLU 12 H GLU 12 4.375 0.579 -1.426 102 HA GLU 12 HA GLU 12 6.702 1.089 -3.241 103 HB2 GLU 12 2HB GLU 12 4.103 2.294 -2.717 104 HB3 GLU 12 1HB GLU 12 5.394 3.485 -2.582 105 HG2 GLU 12 2HG GLU 12 5.218 3.619 -4.842 106 HG3 GLU 12 1HG GLU 12 6.151 2.123 -4.838 107 H SER 13 H SER 13 5.327 2.028 -0.081 108 HA SER 13 HA SER 13 7.802 3.431 0.649 109 HB2 SER 13 2HB SER 13 5.167 3.845 1.132 110 HB3 SER 13 1HB SER 13 5.625 2.997 2.606 111 HG SER 13 HG SER 13 6.094 5.078 3.027 112 H LEU 14 H LEU 14 6.286 0.350 1.252 113 HA LEU 14 HA LEU 14 8.057 -0.200 3.547 114 HB2 LEU 14 2HB LEU 14 5.473 -0.828 2.975 115 HB3 LEU 14 1HB LEU 14 6.289 -2.301 2.450 116 HG LEU 14 HG LEU 14 7.556 -2.014 4.769 117 HD11 LEU 14 1HD1 LEU 14 5.036 -1.175 5.942 118 HD12 LEU 14 2HD1 LEU 14 5.684 0.082 4.888 119 HD13 LEU 14 3HD1 LEU 14 6.658 -0.541 6.221 120 HD21 LEU 14 3HD2 LEU 14 5.926 -3.545 5.755 121 HD22 LEU 14 1HD2 LEU 14 6.111 -3.925 4.042 122 HD23 LEU 14 2HD2 LEU 14 4.699 -3.027 4.600 123 H LYS 15 H LYS 15 9.311 0.107 0.917 124 HA LYS 15 HA LYS 15 9.890 -2.502 -0.212 125 HB2 LYS 15 2HB LYS 15 10.106 0.006 -1.085 126 HB3 LYS 15 1HB LYS 15 11.740 -0.163 -0.441 127 HG2 LYS 15 2HG LYS 15 12.234 -1.994 -1.878 128 HG3 LYS 15 1HG LYS 15 10.534 -2.224 -2.294 129 HD2 LYS 15 2HD LYS 15 10.730 0.263 -3.166 130 HD3 LYS 15 1HD LYS 15 12.450 -0.123 -3.247 131 HE2 LYS 15 2HE LYS 15 10.730 -2.240 -4.365 132 HE3 LYS 15 1HE LYS 15 10.641 -0.700 -5.244 133 HZ1 LYS 15 3HZ LYS 15 13.064 -2.269 -4.568 134 HZ2 LYS 15 1HZ LYS 15 13.138 -0.647 -5.059 135 HZ3 LYS 15 2HZ LYS 15 12.509 -1.824 -6.110 136 H SER 16 H SER 16 11.530 -0.353 2.064 137 HA SER 16 HA SER 16 12.734 -2.325 3.674 138 HB2 SER 16 2HB SER 16 14.007 -1.861 1.072 139 HB3 SER 16 1HB SER 16 15.123 -1.635 2.416 140 HG SER 16 HG SER 16 14.084 -3.910 1.400 141 H PHE 17 H PHE 17 13.022 0.780 2.116 142 HA PHE 17 HA PHE 17 14.669 2.004 4.179 143 HB2 PHE 17 2HB PHE 17 13.767 4.115 2.874 144 HB3 PHE 17 1HB PHE 17 14.901 3.021 2.087 145 HD1 PHE 17 2HD PHE 17 11.182 3.292 2.641 146 HD2 PHE 17 1HD PHE 17 14.381 2.345 -0.066 147 HE1 PHE 17 2HE PHE 17 9.537 2.837 0.845 148 HE2 PHE 17 1HE PHE 17 12.732 1.890 -1.858 149 HZ PHE 17 HZ PHE 17 10.309 2.139 -1.403 150 HN1 NH2 18 2H PHE 17 12.224 3.771 6.136 151 HN2 NH2 18 1H PHE 17 13.831 3.818 5.591
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