NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
8954 | 1n6t | 5611 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 1.428 -0.452 -1.998 3 1HB HIS 1 1HB HIS 1 3.151 1.846 -1.042 4 2HB HIS 1 2HB HIS 1 2.799 1.402 -2.701 5 HD1 HIS 1 HD1 HIS 1 2.135 4.224 -2.020 6 HD2 HIS 1 HD2 HIS 1 -0.578 1.097 -1.346 7 HE1 HIS 1 HE1 HIS 1 -0.178 5.295 -1.914 8 H LYS 2 H LYS 2 3.825 -0.574 -3.067 9 HA LYS 2 HA LYS 2 5.058 -2.723 -1.691 10 1HB LYS 2 1HB LYS 2 4.877 -2.567 -4.153 11 2HB LYS 2 2HB LYS 2 5.955 -1.186 -4.148 12 1HG LYS 2 1HG LYS 2 7.098 -3.419 -2.619 13 2HG LYS 2 2HG LYS 2 6.698 -3.914 -4.252 14 1HD LYS 2 1HD LYS 2 8.128 -2.283 -5.238 15 2HD LYS 2 2HD LYS 2 8.178 -1.307 -3.784 16 1HE LYS 2 1HE LYS 2 9.788 -2.641 -2.764 17 2HE LYS 2 2HE LYS 2 9.216 -4.111 -3.526 18 1HZ LYS 2 1HZ LYS 2 10.307 -3.528 -5.539 19 2HZ LYS 2 2HZ LYS 2 10.567 -1.986 -5.088 20 H THR 3 H THR 3 5.387 0.754 -1.642 21 HA THR 3 HA THR 3 8.112 0.816 -0.815 22 HB THR 3 HB THR 3 5.858 2.864 -0.480 23 HG1 THR 3 HG1 THR 3 7.874 2.366 -2.556 24 1HG2 THR 3 1HG2 THR 3 7.957 4.378 -0.993 25 2HG2 THR 3 2HG2 THR 3 7.747 3.763 0.664 26 3HG2 THR 3 3HG2 THR 3 8.899 2.973 -0.439 27 H ASP 4 H ASP 4 5.015 0.275 0.800 28 HA ASP 4 HA ASP 4 6.137 0.806 3.364 29 1HB ASP 4 1HB ASP 4 3.499 0.086 2.215 30 2HB ASP 4 2HB ASP 4 3.798 -0.667 3.768 31 HD2 ASP 4 HD2 ASP 4 2.509 0.480 4.958 32 H SER 5 H SER 5 5.935 -1.826 1.076 33 HA SER 5 HA SER 5 5.900 -3.951 2.898 34 1HB SER 5 1HB SER 5 6.449 -3.587 -0.026 35 2HB SER 5 2HB SER 5 7.082 -5.048 0.706 36 HG SER 5 HG SER 5 4.782 -5.255 1.632 37 H PHE 6 H PHE 6 8.233 -1.567 2.264 38 HA PHE 6 HA PHE 6 10.613 -2.973 2.194 39 1HB PHE 6 1HB PHE 6 11.522 -0.802 2.675 40 2HB PHE 6 2HB PHE 6 9.960 -0.414 1.982 41 HD1 PHE 6 HD1 PHE 6 7.999 -0.127 3.688 42 HD2 PHE 6 HD2 PHE 6 12.105 0.091 4.735 43 HE1 PHE 6 HE1 PHE 6 7.403 1.166 5.755 44 HE2 PHE 6 HE2 PHE 6 11.510 1.384 6.802 45 HZ PHE 6 HZ PHE 6 9.166 1.907 7.287 46 H VAL 7 H VAL 7 8.288 -2.602 4.776 47 HA VAL 7 HA VAL 7 9.993 -2.759 6.978 48 HB VAL 7 HB VAL 7 7.147 -3.684 6.549 49 1HG1 VAL 7 1HG1 VAL 7 8.523 -3.164 9.202 50 2HG1 VAL 7 2HG1 VAL 7 6.882 -3.796 8.928 51 3HG1 VAL 7 3HG1 VAL 7 8.299 -4.785 8.502 52 1HG2 VAL 7 1HG2 VAL 7 8.100 -1.184 7.965 53 2HG2 VAL 7 2HG2 VAL 7 7.752 -1.222 6.220 54 3HG2 VAL 7 3HG2 VAL 7 6.462 -1.582 7.392 55 H GLY 8 H GLY 8 9.132 -5.079 4.513 56 1HA GLY 8 1HA GLY 8 9.515 -7.453 6.026 57 2HA GLY 8 2HA GLY 8 9.522 -7.288 4.282 58 H LEU 9 H LEU 9 11.684 -5.016 4.759 59 HA LEU 9 HA LEU 9 13.895 -6.781 4.375 60 1HB LEU 9 1HB LEU 9 13.499 -3.805 4.388 61 2HB LEU 9 2HB LEU 9 15.112 -4.492 4.370 62 HG LEU 9 HG LEU 9 13.312 -5.632 2.335 63 1HD1 LEU 9 1HD1 LEU 9 12.917 -3.805 1.009 64 2HD1 LEU 9 2HD1 LEU 9 12.734 -3.077 2.623 65 3HD1 LEU 9 3HD1 LEU 9 14.250 -2.859 1.715 66 1HD2 LEU 9 1HD2 LEU 9 15.588 -6.235 2.231 67 2HD2 LEU 9 2HD2 LEU 9 15.339 -5.075 0.904 68 3HD2 LEU 9 3HD2 LEU 9 16.131 -4.549 2.409 69 H MET 10 H MET 10 12.324 -5.263 7.084 70 HA MET 10 HA MET 10 14.690 -5.261 8.689 71 1HB MET 10 1HB MET 10 11.769 -4.540 8.999 72 2HB MET 10 2HB MET 10 12.654 -4.894 10.469 73 1HG MET 10 1HG MET 10 14.313 -3.151 9.964 74 2HG MET 10 2HG MET 10 13.614 -2.880 8.380 75 1HE MET 10 1HE MET 10 14.361 -1.417 11.024 76 2HE MET 10 2HE MET 10 13.234 -0.039 11.056 77 3HE MET 10 3HE MET 10 13.072 -1.350 12.249 Start of MODEL 2 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 1.416 0.424 -2.005 3 1HB HIS 1 1HB HIS 1 4.008 0.457 -0.433 4 2HB HIS 1 2HB HIS 1 3.804 0.933 -2.108 5 HD1 HIS 1 HD1 HIS 1 1.854 2.992 -2.363 6 HD2 HIS 1 HD2 HIS 1 3.931 2.589 1.259 7 HE1 HIS 1 HE1 HIS 1 1.636 5.232 -1.161 8 H LYS 2 H LYS 2 3.702 -0.777 -3.105 9 HA LYS 2 HA LYS 2 2.856 -3.528 -3.030 10 1HB LYS 2 1HB LYS 2 4.176 -1.750 -4.895 11 2HB LYS 2 2HB LYS 2 5.095 -3.231 -4.719 12 1HG LYS 2 1HG LYS 2 3.012 -4.565 -5.134 13 2HG LYS 2 2HG LYS 2 2.103 -3.079 -5.325 14 1HD LYS 2 1HD LYS 2 4.125 -2.602 -7.105 15 2HD LYS 2 2HD LYS 2 4.080 -4.352 -7.184 16 1HE LYS 2 1HE LYS 2 2.444 -3.939 -8.759 17 2HE LYS 2 2HE LYS 2 1.413 -3.885 -7.343 18 1HZ LYS 2 1HZ LYS 2 1.408 -1.899 -9.005 19 2HZ LYS 2 2HZ LYS 2 1.337 -1.576 -7.411 20 H THR 3 H THR 3 5.212 -1.502 -1.483 21 HA THR 3 HA THR 3 7.121 -3.606 -1.033 22 HB THR 3 HB THR 3 6.802 -0.842 0.250 23 HG1 THR 3 HG1 THR 3 7.574 -0.195 -1.725 24 1HG2 THR 3 1HG2 THR 3 9.200 -0.988 0.641 25 2HG2 THR 3 2HG2 THR 3 8.488 -2.479 1.302 26 3HG2 THR 3 3HG2 THR 3 9.312 -2.509 -0.276 27 H ASP 4 H ASP 4 4.214 -2.350 0.538 28 HA ASP 4 HA ASP 4 4.860 -3.612 3.005 29 1HB ASP 4 1HB ASP 4 2.783 -1.836 1.928 30 2HB ASP 4 2HB ASP 4 2.073 -3.102 2.910 31 HD2 ASP 4 HD2 ASP 4 2.645 -0.708 5.399 32 H SER 5 H SER 5 3.469 -4.467 -0.077 33 HA SER 5 HA SER 5 1.680 -6.431 0.823 34 1HB SER 5 1HB SER 5 2.764 -5.464 -1.753 35 2HB SER 5 2HB SER 5 2.414 -7.181 -1.760 36 HG SER 5 HG SER 5 0.670 -5.144 -1.996 37 H PHE 6 H PHE 6 5.069 -6.238 0.909 38 HA PHE 6 HA PHE 6 5.845 -8.795 0.129 39 1HB PHE 6 1HB PHE 6 7.900 -8.116 1.171 40 2HB PHE 6 2HB PHE 6 7.147 -6.581 0.785 41 HD1 PHE 6 HD1 PHE 6 8.767 -8.363 3.288 42 HD2 PHE 6 HD2 PHE 6 5.524 -5.685 2.727 43 HE1 PHE 6 HE1 PHE 6 8.907 -7.688 5.702 44 HE2 PHE 6 HE2 PHE 6 5.663 -5.010 5.140 45 HZ PHE 6 HZ PHE 6 7.353 -6.019 6.599 46 H VAL 7 H VAL 7 4.043 -7.677 2.909 47 HA VAL 7 HA VAL 7 4.829 -9.669 4.733 48 HB VAL 7 HB VAL 7 2.258 -8.090 4.504 49 1HG1 VAL 7 1HG1 VAL 7 3.072 -8.763 7.199 50 2HG1 VAL 7 2HG1 VAL 7 1.537 -9.094 6.362 51 3HG1 VAL 7 3HG1 VAL 7 2.895 -10.235 6.215 52 1HG2 VAL 7 1HG2 VAL 7 4.886 -7.491 5.894 53 2HG2 VAL 7 2HG2 VAL 7 4.085 -6.550 4.612 54 3HG2 VAL 7 3HG2 VAL 7 3.368 -6.629 6.240 55 H GLY 8 H GLY 8 2.901 -9.708 1.832 56 1HA GLY 8 1HA GLY 8 1.137 -11.821 2.462 57 2HA GLY 8 2HA GLY 8 1.617 -11.282 0.865 58 H LEU 9 H LEU 9 4.584 -11.719 1.979 59 HA LEU 9 HA LEU 9 4.860 -14.277 0.788 60 1HB LEU 9 1HB LEU 9 6.467 -12.105 1.196 61 2HB LEU 9 2HB LEU 9 7.090 -13.224 2.392 62 HG LEU 9 HG LEU 9 8.353 -13.400 0.337 63 1HD1 LEU 9 1HD1 LEU 9 8.451 -15.713 0.181 64 2HD1 LEU 9 2HD1 LEU 9 7.705 -15.455 1.777 65 3HD1 LEU 9 3HD1 LEU 9 6.693 -15.908 0.384 66 1HD2 LEU 9 1HD2 LEU 9 5.829 -13.067 -0.916 67 2HD2 LEU 9 2HD2 LEU 9 7.441 -13.155 -1.667 68 3HD2 LEU 9 3HD2 LEU 9 6.483 -14.638 -1.438 69 H MET 10 H MET 10 4.173 -13.109 4.009 70 HA MET 10 HA MET 10 5.173 -15.473 5.265 71 1HB MET 10 1HB MET 10 3.801 -12.906 6.077 72 2HB MET 10 2HB MET 10 3.629 -14.262 7.174 73 1HG MET 10 1HG MET 10 6.189 -14.521 7.083 74 2HG MET 10 2HG MET 10 6.238 -12.998 6.218 75 1HE MET 10 1HE MET 10 5.105 -14.975 9.018 76 2HE MET 10 2HE MET 10 5.847 -14.106 10.383 77 3HE MET 10 3HE MET 10 4.126 -13.858 9.999 Start of MODEL 3 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 1.370 -0.269 -2.033 3 1HB HIS 1 1HB HIS 1 3.410 1.634 -0.855 4 2HB HIS 1 2HB HIS 1 3.051 1.394 -2.554 5 HD1 HIS 1 HD1 HIS 1 1.152 2.751 -3.563 6 HD2 HIS 1 HD2 HIS 1 1.266 2.956 0.625 7 HE1 HIS 1 HE1 HIS 1 -0.531 4.546 -2.889 8 H LYS 2 H LYS 2 3.959 -0.416 -2.974 9 HA LYS 2 HA LYS 2 4.713 -2.985 -2.036 10 1HB LYS 2 1HB LYS 2 4.846 -2.059 -4.416 11 2HB LYS 2 2HB LYS 2 6.282 -1.196 -3.902 12 1HG LYS 2 1HG LYS 2 7.460 -3.236 -3.392 13 2HG LYS 2 2HG LYS 2 5.992 -4.192 -3.449 14 1HD LYS 2 1HD LYS 2 5.883 -4.150 -5.803 15 2HD LYS 2 2HD LYS 2 6.813 -2.669 -5.927 16 1HE LYS 2 1HE LYS 2 8.501 -4.610 -4.644 17 2HE LYS 2 2HE LYS 2 7.760 -5.408 -6.017 18 1HZ LYS 2 1HZ LYS 2 9.837 -4.185 -6.577 19 2HZ LYS 2 2HZ LYS 2 8.570 -3.662 -7.456 20 H THR 3 H THR 3 5.487 0.303 -1.150 21 HA THR 3 HA THR 3 8.073 -0.253 -0.083 22 HB THR 3 HB THR 3 6.105 2.025 0.485 23 HG1 THR 3 HG1 THR 3 8.308 1.717 -1.426 24 1HG2 THR 3 1HG2 THR 3 8.130 3.342 0.910 25 2HG2 THR 3 2HG2 THR 3 8.189 1.902 1.955 26 3HG2 THR 3 3HG2 THR 3 9.166 1.963 0.468 27 H ASP 4 H ASP 4 4.747 -0.596 1.066 28 HA ASP 4 HA ASP 4 5.606 -0.813 3.777 29 1HB ASP 4 1HB ASP 4 3.360 0.084 3.148 30 2HB ASP 4 2HB ASP 4 2.939 -1.458 2.432 31 HD2 ASP 4 HD2 ASP 4 1.087 -1.722 4.664 32 H SER 5 H SER 5 5.196 -2.833 0.937 33 HA SER 5 HA SER 5 4.663 -5.245 2.267 34 1HB SER 5 1HB SER 5 5.130 -4.321 -0.463 35 2HB SER 5 2HB SER 5 5.985 -5.824 -0.180 36 HG SER 5 HG SER 5 4.127 -6.898 -0.119 37 H PHE 6 H PHE 6 7.495 -3.269 1.888 38 HA PHE 6 HA PHE 6 9.504 -5.167 1.778 39 1HB PHE 6 1HB PHE 6 9.046 -2.328 2.608 40 2HB PHE 6 2HB PHE 6 10.415 -3.062 3.419 41 HD1 PHE 6 HD1 PHE 6 12.442 -3.537 2.241 42 HD2 PHE 6 HD2 PHE 6 9.040 -2.121 0.136 43 HE1 PHE 6 HE1 PHE 6 13.871 -3.101 0.225 44 HE2 PHE 6 HE2 PHE 6 10.470 -1.685 -1.880 45 HZ PHE 6 HZ PHE 6 12.869 -2.180 -1.812 46 H VAL 7 H VAL 7 7.267 -4.383 4.352 47 HA VAL 7 HA VAL 7 8.844 -5.035 6.558 48 HB VAL 7 HB VAL 7 5.870 -5.218 6.049 49 1HG1 VAL 7 1HG1 VAL 7 6.688 -6.691 7.938 50 2HG1 VAL 7 2HG1 VAL 7 7.239 -5.208 8.754 51 3HG1 VAL 7 3HG1 VAL 7 5.510 -5.439 8.398 52 1HG2 VAL 7 1HG2 VAL 7 6.490 -3.149 7.857 53 2HG2 VAL 7 2HG2 VAL 7 7.694 -3.027 6.551 54 3HG2 VAL 7 3HG2 VAL 7 5.956 -2.991 6.166 55 H GLY 8 H GLY 8 7.480 -6.975 3.986 56 1HA GLY 8 1HA GLY 8 7.098 -9.423 5.237 57 2HA GLY 8 2HA GLY 8 7.562 -9.180 3.565 58 H LEU 9 H LEU 9 10.039 -7.592 4.765 59 HA LEU 9 HA LEU 9 11.801 -9.807 4.596 60 1HB LEU 9 1HB LEU 9 12.565 -7.791 3.706 61 2HB LEU 9 2HB LEU 9 12.092 -6.866 5.118 62 HG LEU 9 HG LEU 9 14.119 -8.940 5.660 63 1HD1 LEU 9 1HD1 LEU 9 15.868 -7.185 4.693 64 2HD1 LEU 9 2HD1 LEU 9 15.224 -8.526 3.715 65 3HD1 LEU 9 3HD1 LEU 9 14.545 -6.890 3.539 66 1HD2 LEU 9 1HD2 LEU 9 15.193 -6.902 6.772 67 2HD2 LEU 9 2HD2 LEU 9 13.691 -6.038 6.365 68 3HD2 LEU 9 3HD2 LEU 9 13.636 -7.470 7.422 69 H MET 10 H MET 10 10.007 -8.257 7.166 70 HA MET 10 HA MET 10 11.774 -9.003 9.233 71 1HB MET 10 1HB MET 10 9.490 -7.390 8.937 72 2HB MET 10 2HB MET 10 8.887 -8.718 9.909 73 1HG MET 10 1HG MET 10 10.232 -8.189 11.733 74 2HG MET 10 2HG MET 10 11.538 -7.577 10.737 75 1HE MET 10 1HE MET 10 10.592 -4.991 13.183 76 2HE MET 10 2HE MET 10 8.949 -5.667 13.294 77 3HE MET 10 3HE MET 10 10.359 -6.753 13.284 Start of MODEL 4 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 3.104 0.246 -0.991 3 1HB HIS 1 1HB HIS 1 1.038 -1.727 -1.991 4 2HB HIS 1 2HB HIS 1 2.489 -1.322 -2.885 5 HD1 HIS 1 HD1 HIS 1 1.719 -4.176 -1.567 6 HD2 HIS 1 HD2 HIS 1 4.483 -1.382 -0.103 7 HE1 HIS 1 HE1 HIS 1 3.345 -5.482 -0.097 8 H LYS 2 H LYS 2 2.869 0.569 -3.645 9 HA LYS 2 HA LYS 2 1.588 3.095 -3.832 10 1HB LYS 2 1HB LYS 2 3.173 1.343 -5.696 11 2HB LYS 2 2HB LYS 2 2.322 2.743 -6.317 12 1HG LYS 2 1HG LYS 2 3.638 3.622 -3.939 13 2HG LYS 2 2HG LYS 2 4.808 2.639 -4.799 14 1HD LYS 2 1HD LYS 2 3.273 4.507 -6.538 15 2HD LYS 2 2HD LYS 2 4.278 5.302 -5.343 16 1HE LYS 2 1HE LYS 2 5.817 3.143 -6.486 17 2HE LYS 2 2HE LYS 2 5.093 4.038 -7.807 18 1HZ LYS 2 1HZ LYS 2 7.282 4.929 -6.971 19 2HZ LYS 2 2HZ LYS 2 6.095 6.043 -7.026 20 H THR 3 H THR 3 0.633 -0.227 -4.369 21 HA THR 3 HA THR 3 -1.437 0.368 -6.251 22 HB THR 3 HB THR 3 -0.986 -2.062 -4.439 23 HG1 THR 3 HG1 THR 3 0.651 -2.438 -5.889 24 1HG2 THR 3 1HG2 THR 3 -1.949 -2.385 -7.227 25 2HG2 THR 3 2HG2 THR 3 -2.535 -3.162 -5.736 26 3HG2 THR 3 3HG2 THR 3 -3.112 -1.537 -6.179 27 H ASP 4 H ASP 4 -1.109 0.412 -2.731 28 HA ASP 4 HA ASP 4 -3.938 0.419 -2.372 29 1HB ASP 4 1HB ASP 4 -2.054 -0.423 -0.743 30 2HB ASP 4 2HB ASP 4 -1.867 1.266 -0.315 31 HD2 ASP 4 HD2 ASP 4 -4.070 -0.164 2.098 32 H SER 5 H SER 5 -1.362 2.667 -3.074 33 HA SER 5 HA SER 5 -2.379 4.915 -1.771 34 1HB SER 5 1HB SER 5 -0.034 4.423 -2.904 35 2HB SER 5 2HB SER 5 -0.788 5.087 -4.340 36 HG SER 5 HG SER 5 -0.919 6.508 -1.840 37 H PHE 6 H PHE 6 -3.442 3.118 -4.527 38 HA PHE 6 HA PHE 6 -4.444 5.133 -6.155 39 1HB PHE 6 1HB PHE 6 -4.822 2.208 -5.586 40 2HB PHE 6 2HB PHE 6 -6.209 2.962 -6.347 41 HD1 PHE 6 HD1 PHE 6 -3.391 1.150 -7.035 42 HD2 PHE 6 HD2 PHE 6 -5.394 4.645 -8.369 43 HE1 PHE 6 HE1 PHE 6 -2.280 0.932 -9.275 44 HE2 PHE 6 HE2 PHE 6 -4.283 4.427 -10.609 45 HZ PHE 6 HZ PHE 6 -2.740 2.573 -11.035 46 H VAL 7 H VAL 7 -5.445 4.053 -2.995 47 HA VAL 7 HA VAL 7 -8.193 4.631 -3.217 48 HB VAL 7 HB VAL 7 -6.292 4.492 -0.873 49 1HG1 VAL 7 1HG1 VAL 7 -9.292 4.867 -0.958 50 2HG1 VAL 7 2HG1 VAL 7 -8.466 4.149 0.445 51 3HG1 VAL 7 3HG1 VAL 7 -8.074 5.808 -0.065 52 1HG2 VAL 7 1HG2 VAL 7 -7.096 2.273 -0.543 53 2HG2 VAL 7 2HG2 VAL 7 -8.391 2.488 -1.745 54 3HG2 VAL 7 3HG2 VAL 7 -6.692 2.416 -2.271 55 H GLY 8 H GLY 8 -5.320 6.601 -3.058 56 1HA GLY 8 1HA GLY 8 -6.370 8.887 -1.787 57 2HA GLY 8 2HA GLY 8 -4.994 8.818 -2.870 58 H LEU 9 H LEU 9 -7.007 7.431 -4.901 59 HA LEU 9 HA LEU 9 -7.678 9.908 -6.189 60 1HB LEU 9 1HB LEU 9 -7.355 7.104 -6.904 61 2HB LEU 9 2HB LEU 9 -8.770 7.817 -7.652 62 HG LEU 9 HG LEU 9 -6.798 9.732 -8.072 63 1HD1 LEU 9 1HD1 LEU 9 -5.415 7.366 -9.122 64 2HD1 LEU 9 2HD1 LEU 9 -4.768 8.839 -8.361 65 3HD1 LEU 9 3HD1 LEU 9 -5.370 7.505 -7.348 66 1HD2 LEU 9 1HD2 LEU 9 -8.435 9.234 -9.711 67 2HD2 LEU 9 2HD2 LEU 9 -6.858 8.849 -10.439 68 3HD2 LEU 9 3HD2 LEU 9 -7.903 7.541 -9.838 69 H MET 10 H MET 10 -9.173 7.684 -3.980 70 HA MET 10 HA MET 10 -11.818 8.072 -4.835 71 1HB MET 10 1HB MET 10 -10.615 6.320 -3.167 72 2HB MET 10 2HB MET 10 -11.077 7.492 -1.948 73 1HG MET 10 1HG MET 10 -13.450 7.322 -3.266 74 2HG MET 10 2HG MET 10 -12.823 5.731 -3.649 75 1HE MET 10 1HE MET 10 -13.919 3.746 -1.591 76 2HE MET 10 2HE MET 10 -15.236 4.816 -1.054 77 3HE MET 10 3HE MET 10 -14.692 4.855 -2.749 Start of MODEL 5 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 2.472 1.007 -1.371 3 1HB HIS 1 1HB HIS 1 2.890 -1.956 -0.902 4 2HB HIS 1 2HB HIS 1 3.712 -1.048 -2.155 5 HD1 HIS 1 HD1 HIS 1 5.554 0.662 -1.411 6 HD2 HIS 1 HD2 HIS 1 3.804 -1.492 1.734 7 HE1 HIS 1 HE1 HIS 1 7.042 1.037 0.627 8 H LYS 2 H LYS 2 2.670 -0.120 -3.764 9 HA LYS 2 HA LYS 2 0.002 -0.014 -4.736 10 1HB LYS 2 1HB LYS 2 2.254 0.788 -5.804 11 2HB LYS 2 2HB LYS 2 2.375 -0.862 -6.379 12 1HG LYS 2 1HG LYS 2 0.625 -0.626 -7.861 13 2HG LYS 2 2HG LYS 2 -0.304 0.384 -6.770 14 1HD LYS 2 1HD LYS 2 0.535 2.323 -7.650 15 2HD LYS 2 2HD LYS 2 2.173 1.703 -7.703 16 1HE LYS 2 1HE LYS 2 1.309 0.236 -9.717 17 2HE LYS 2 2HE LYS 2 -0.034 1.362 -9.762 18 1HZ LYS 2 1HZ LYS 2 2.837 2.051 -10.061 19 2HZ LYS 2 2HZ LYS 2 1.679 2.191 -11.197 20 H THR 3 H THR 3 2.159 -2.530 -3.611 21 HA THR 3 HA THR 3 0.988 -4.656 -5.098 22 HB THR 3 HB THR 3 2.626 -4.591 -2.507 23 HG1 THR 3 HG1 THR 3 3.695 -3.641 -4.356 24 1HG2 THR 3 1HG2 THR 3 1.334 -6.798 -3.610 25 2HG2 THR 3 2HG2 THR 3 2.904 -6.826 -4.449 26 3HG2 THR 3 3HG2 THR 3 2.844 -6.878 -2.671 27 H ASP 4 H ASP 4 0.150 -2.921 -2.132 28 HA ASP 4 HA ASP 4 -1.565 -4.973 -1.215 29 1HB ASP 4 1HB ASP 4 -0.713 -2.275 -0.389 30 2HB ASP 4 2HB ASP 4 -2.418 -2.534 -0.082 31 HD2 ASP 4 HD2 ASP 4 -2.411 -3.371 2.364 32 H SER 5 H SER 5 -1.711 -2.231 -3.442 33 HA SER 5 HA SER 5 -4.512 -1.908 -3.330 34 1HB SER 5 1HB SER 5 -2.469 -0.379 -4.270 35 2HB SER 5 2HB SER 5 -2.992 -1.095 -5.782 36 HG SER 5 HG SER 5 -4.818 0.054 -5.744 37 H PHE 6 H PHE 6 -2.308 -4.137 -4.877 38 HA PHE 6 HA PHE 6 -3.914 -4.768 -7.115 39 1HB PHE 6 1HB PHE 6 -1.506 -5.758 -5.609 40 2HB PHE 6 2HB PHE 6 -2.348 -7.004 -6.508 41 HD1 PHE 6 HD1 PHE 6 -1.301 -7.474 -8.496 42 HD2 PHE 6 HD2 PHE 6 -1.468 -3.434 -7.207 43 HE1 PHE 6 HE1 PHE 6 -0.125 -6.756 -10.594 44 HE2 PHE 6 HE2 PHE 6 -0.292 -2.716 -9.305 45 HZ PHE 6 HZ PHE 6 0.366 -4.385 -10.974 46 H VAL 7 H VAL 7 -4.064 -5.560 -3.710 47 HA VAL 7 HA VAL 7 -5.189 -8.084 -3.799 48 HB VAL 7 HB VAL 7 -4.394 -6.483 -1.866 49 1HG1 VAL 7 1HG1 VAL 7 -5.942 -5.176 -0.809 50 2HG1 VAL 7 2HG1 VAL 7 -6.579 -5.060 -2.467 51 3HG1 VAL 7 3HG1 VAL 7 -7.313 -6.196 -1.310 52 1HG2 VAL 7 1HG2 VAL 7 -5.577 -7.927 -0.243 53 2HG2 VAL 7 2HG2 VAL 7 -6.627 -8.518 -1.553 54 3HG2 VAL 7 3HG2 VAL 7 -4.880 -8.856 -1.592 55 H GLY 8 H GLY 8 -6.442 -4.985 -4.830 56 1HA GLY 8 1HA GLY 8 -9.179 -5.332 -4.501 57 2HA GLY 8 2HA GLY 8 -8.400 -4.385 -5.753 58 H LEU 9 H LEU 9 -6.925 -7.117 -6.478 59 HA LEU 9 HA LEU 9 -8.672 -7.748 -8.600 60 1HB LEU 9 1HB LEU 9 -6.336 -7.938 -8.919 61 2HB LEU 9 2HB LEU 9 -6.145 -8.978 -7.522 62 HG LEU 9 HG LEU 9 -7.874 -10.452 -9.066 63 1HD1 LEU 9 1HD1 LEU 9 -5.863 -9.395 -11.045 64 2HD1 LEU 9 2HD1 LEU 9 -7.322 -10.373 -11.332 65 3HD1 LEU 9 3HD1 LEU 9 -7.475 -8.660 -10.871 66 1HD2 LEU 9 1HD2 LEU 9 -5.065 -10.519 -8.297 67 2HD2 LEU 9 2HD2 LEU 9 -6.265 -11.830 -8.383 68 3HD2 LEU 9 3HD2 LEU 9 -5.367 -11.349 -9.843 69 H MET 10 H MET 10 -8.417 -8.778 -5.267 70 HA MET 10 HA MET 10 -9.648 -11.292 -5.689 71 1HB MET 10 1HB MET 10 -8.349 -9.871 -3.572 72 2HB MET 10 2HB MET 10 -9.976 -10.165 -2.991 73 1HG MET 10 1HG MET 10 -8.482 -12.446 -4.301 74 2HG MET 10 2HG MET 10 -8.049 -11.995 -2.664 75 1HE MET 10 1HE MET 10 -8.833 -12.902 -0.890 76 2HE MET 10 2HE MET 10 -10.283 -11.915 -0.585 77 3HE MET 10 3HE MET 10 -10.394 -13.691 -0.560 Start of MODEL 6 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 2.261 -1.044 -1.498 3 1HB HIS 1 1HB HIS 1 1.920 0.976 -3.151 4 2HB HIS 1 2HB HIS 1 0.633 -0.168 -2.829 5 HD1 HIS 1 HD1 HIS 1 -1.061 1.760 -3.534 6 HD2 HIS 1 HD2 HIS 1 1.147 2.495 -0.045 7 HE1 HIS 1 HE1 HIS 1 -2.221 3.700 -2.349 8 H LYS 2 H LYS 2 3.936 0.390 -3.004 9 HA LYS 2 HA LYS 2 5.983 1.082 -1.155 10 1HB LYS 2 1HB LYS 2 5.966 0.033 -3.649 11 2HB LYS 2 2HB LYS 2 6.294 1.708 -4.044 12 1HG LYS 2 1HG LYS 2 8.434 1.526 -3.316 13 2HG LYS 2 2HG LYS 2 7.901 0.960 -1.745 14 1HD LYS 2 1HD LYS 2 7.619 -1.095 -3.856 15 2HD LYS 2 2HD LYS 2 9.275 -0.559 -3.652 16 1HE LYS 2 1HE LYS 2 9.220 -1.087 -1.256 17 2HE LYS 2 2HE LYS 2 7.502 -1.426 -1.321 18 1HZ LYS 2 1HZ LYS 2 8.757 -3.024 -3.252 19 2HZ LYS 2 2HZ LYS 2 9.609 -3.195 -1.875 20 H THR 3 H THR 3 3.330 2.763 -2.572 21 HA THR 3 HA THR 3 4.573 5.329 -2.732 22 HB THR 3 HB THR 3 1.623 4.513 -2.576 23 HG1 THR 3 HG1 THR 3 3.652 4.802 -4.674 24 1HG2 THR 3 1HG2 THR 3 3.094 7.048 -3.175 25 2HG2 THR 3 2HG2 THR 3 1.864 6.588 -4.377 26 3HG2 THR 3 3HG2 THR 3 1.402 6.815 -2.673 27 H ASP 4 H ASP 4 3.065 3.402 -0.181 28 HA ASP 4 HA ASP 4 2.728 5.683 1.491 29 1HB ASP 4 1HB ASP 4 1.257 3.654 1.614 30 2HB ASP 4 2HB ASP 4 2.633 2.695 2.121 31 HD2 ASP 4 HD2 ASP 4 0.250 3.099 3.502 32 H SER 5 H SER 5 5.210 3.348 0.654 33 HA SER 5 HA SER 5 6.604 3.472 3.107 34 1HB SER 5 1HB SER 5 6.721 1.934 0.738 35 2HB SER 5 2HB SER 5 8.256 2.778 0.789 36 HG SER 5 HG SER 5 7.200 1.380 3.086 37 H PHE 6 H PHE 6 6.021 5.784 0.755 38 HA PHE 6 HA PHE 6 8.489 6.885 0.198 39 1HB PHE 6 1HB PHE 6 7.132 8.731 -0.521 40 2HB PHE 6 2HB PHE 6 6.005 7.390 -0.580 41 HD1 PHE 6 HD1 PHE 6 4.548 7.013 1.538 42 HD2 PHE 6 HD2 PHE 6 6.598 10.634 0.705 43 HE1 PHE 6 HE1 PHE 6 3.002 8.244 3.086 44 HE2 PHE 6 HE2 PHE 6 5.052 11.865 2.252 45 HZ PHE 6 HZ PHE 6 3.272 10.656 3.424 46 H VAL 7 H VAL 7 6.747 6.716 3.218 47 HA VAL 7 HA VAL 7 7.624 9.071 4.421 48 HB VAL 7 HB VAL 7 7.226 7.770 6.535 49 1HG1 VAL 7 1HG1 VAL 7 5.361 8.512 4.443 50 2HG1 VAL 7 2HG1 VAL 7 4.724 7.159 5.409 51 3HG1 VAL 7 3HG1 VAL 7 5.210 8.673 6.210 52 1HG2 VAL 7 1HG2 VAL 7 7.884 5.549 5.477 53 2HG2 VAL 7 2HG2 VAL 7 6.415 5.540 6.482 54 3HG2 VAL 7 3HG2 VAL 7 6.279 5.549 4.708 55 H GLY 8 H GLY 8 9.293 6.113 3.535 56 1HA GLY 8 1HA GLY 8 11.406 6.262 5.423 57 2HA GLY 8 2HA GLY 8 11.385 5.367 3.916 58 H LEU 9 H LEU 9 10.579 8.123 2.575 59 HA LEU 9 HA LEU 9 13.235 8.765 1.811 60 1HB LEU 9 1HB LEU 9 10.576 10.070 1.222 61 2HB LEU 9 2HB LEU 9 12.095 10.546 0.490 62 HG LEU 9 HG LEU 9 10.999 7.737 0.265 63 1HD1 LEU 9 1HD1 LEU 9 10.711 9.349 -2.136 64 2HD1 LEU 9 2HD1 LEU 9 9.528 8.315 -1.300 65 3HD1 LEU 9 3HD1 LEU 9 9.761 10.001 -0.780 66 1HD2 LEU 9 1HD2 LEU 9 13.265 7.690 -0.282 67 2HD2 LEU 9 2HD2 LEU 9 12.454 7.858 -1.858 68 3HD2 LEU 9 3HD2 LEU 9 13.206 9.276 -1.089 69 H MET 10 H MET 10 11.097 9.754 4.382 70 HA MET 10 HA MET 10 12.391 12.286 4.708 71 1HB MET 10 1HB MET 10 9.965 11.918 5.260 72 2HB MET 10 2HB MET 10 10.412 10.724 6.462 73 1HG MET 10 1HG MET 10 11.341 12.347 7.927 74 2HG MET 10 2HG MET 10 11.575 13.519 6.645 75 1HE MET 10 1HE MET 10 8.698 14.365 9.509 76 2HE MET 10 2HE MET 10 10.209 13.427 9.590 77 3HE MET 10 3HE MET 10 10.215 15.068 8.901 Start of MODEL 7 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 3.117 -0.175 -0.983 3 1HB HIS 1 1HB HIS 1 1.274 -1.972 -1.529 4 2HB HIS 1 2HB HIS 1 0.770 -0.815 -2.744 5 HD1 HIS 1 HD1 HIS 1 4.373 -1.654 -1.769 6 HD2 HIS 1 HD2 HIS 1 1.749 -2.003 -5.022 7 HE1 HIS 1 HE1 HIS 1 5.766 -2.527 -3.720 8 H LYS 2 H LYS 2 2.118 0.517 -3.784 9 HA LYS 2 HA LYS 2 2.328 3.378 -3.409 10 1HB LYS 2 1HB LYS 2 3.113 1.461 -5.407 11 2HB LYS 2 2HB LYS 2 2.113 2.690 -6.156 12 1HG LYS 2 1HG LYS 2 4.379 3.436 -4.266 13 2HG LYS 2 2HG LYS 2 4.675 3.148 -5.969 14 1HD LYS 2 1HD LYS 2 2.370 4.897 -5.691 15 2HD LYS 2 2HD LYS 2 3.693 5.541 -4.739 16 1HE LYS 2 1HE LYS 2 4.947 6.060 -6.591 17 2HE LYS 2 2HE LYS 2 4.542 4.565 -7.410 18 1HZ LYS 2 1HZ LYS 2 3.132 5.783 -8.644 19 2HZ LYS 2 2HZ LYS 2 2.193 6.027 -7.336 20 H THR 3 H THR 3 -0.161 1.402 -2.974 21 HA THR 3 HA THR 3 -2.084 2.486 -4.800 22 HB THR 3 HB THR 3 -2.434 0.901 -2.202 23 HG1 THR 3 HG1 THR 3 -2.162 -0.884 -3.667 24 1HG2 THR 3 1HG2 THR 3 -4.224 0.121 -4.286 25 2HG2 THR 3 2HG2 THR 3 -4.648 0.942 -2.765 26 3HG2 THR 3 3HG2 THR 3 -4.291 1.899 -4.223 27 H ASP 4 H ASP 4 -0.789 3.354 -1.627 28 HA ASP 4 HA ASP 4 -2.984 5.032 -1.011 29 1HB ASP 4 1HB ASP 4 -0.232 4.515 0.125 30 2HB ASP 4 2HB ASP 4 -1.075 5.965 0.633 31 HD2 ASP 4 HD2 ASP 4 -1.155 4.955 2.784 32 H SER 5 H SER 5 -0.010 5.208 -2.883 33 HA SER 5 HA SER 5 0.469 7.939 -2.666 34 1HB SER 5 1HB SER 5 1.892 5.936 -3.680 35 2HB SER 5 2HB SER 5 1.105 6.386 -5.180 36 HG SER 5 HG SER 5 2.278 8.468 -3.617 37 H PHE 6 H PHE 6 -2.037 6.126 -4.225 38 HA PHE 6 HA PHE 6 -2.534 7.651 -6.481 39 1HB PHE 6 1HB PHE 6 -4.088 5.929 -4.511 40 2HB PHE 6 2HB PHE 6 -5.013 6.826 -5.699 41 HD1 PHE 6 HD1 PHE 6 -5.592 5.658 -7.589 42 HD2 PHE 6 HD2 PHE 6 -1.938 4.693 -5.658 43 HE1 PHE 6 HE1 PHE 6 -5.178 3.848 -9.277 44 HE2 PHE 6 HE2 PHE 6 -1.525 2.882 -7.346 45 HZ PHE 6 HZ PHE 6 -3.150 2.481 -9.136 46 H VAL 7 H VAL 7 -2.891 8.435 -3.093 47 HA VAL 7 HA VAL 7 -5.031 10.213 -3.233 48 HB VAL 7 HB VAL 7 -2.596 10.134 -1.442 49 1HG1 VAL 7 1HG1 VAL 7 -4.698 12.105 -1.651 50 2HG1 VAL 7 2HG1 VAL 7 -4.788 11.276 -0.078 51 3HG1 VAL 7 3HG1 VAL 7 -3.278 12.075 -0.578 52 1HG2 VAL 7 1HG2 VAL 7 -3.882 8.840 0.065 53 2HG2 VAL 7 2HG2 VAL 7 -5.394 9.165 -0.817 54 3HG2 VAL 7 3HG2 VAL 7 -4.153 8.111 -1.537 55 H GLY 8 H GLY 8 -1.821 10.357 -4.558 56 1HA GLY 8 1HA GLY 8 -1.326 13.112 -4.497 57 2HA GLY 8 2HA GLY 8 -0.696 11.961 -5.658 58 H LEU 9 H LEU 9 -3.796 11.292 -6.133 59 HA LEU 9 HA LEU 9 -3.986 12.926 -8.443 60 1HB LEU 9 1HB LEU 9 -4.790 10.686 -8.500 61 2HB LEU 9 2HB LEU 9 -5.838 10.949 -7.120 62 HG LEU 9 HG LEU 9 -6.674 12.850 -9.001 63 1HD1 LEU 9 1HD1 LEU 9 -6.741 11.960 -11.092 64 2HD1 LEU 9 2HD1 LEU 9 -5.218 11.230 -10.532 65 3HD1 LEU 9 3HD1 LEU 9 -6.722 10.279 -10.506 66 1HD2 LEU 9 1HD2 LEU 9 -7.813 10.152 -8.230 67 2HD2 LEU 9 2HD2 LEU 9 -8.157 11.731 -7.484 68 3HD2 LEU 9 3HD2 LEU 9 -8.695 11.397 -9.147 69 H MET 10 H MET 10 -4.890 13.275 -5.091 70 HA MET 10 HA MET 10 -7.038 15.047 -5.565 71 1HB MET 10 1HB MET 10 -5.784 13.708 -3.351 72 2HB MET 10 2HB MET 10 -5.711 15.418 -2.978 73 1HG MET 10 1HG MET 10 -7.858 15.172 -2.234 74 2HG MET 10 2HG MET 10 -8.309 15.178 -3.927 75 1HE MET 10 1HE MET 10 -10.508 12.469 -2.343 76 2HE MET 10 2HE MET 10 -9.527 13.121 -1.009 77 3HE MET 10 3HE MET 10 -10.160 14.212 -2.265 Start of MODEL 8 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 2.889 0.713 -1.120 3 1HB HIS 1 1HB HIS 1 1.894 -2.085 -1.725 4 2HB HIS 1 2HB HIS 1 3.317 -1.316 -2.398 5 HD1 HIS 1 HD1 HIS 1 2.413 -3.655 0.135 6 HD2 HIS 1 HD2 HIS 1 5.187 -0.516 -0.084 7 HE1 HIS 1 HE1 HIS 1 4.133 -4.092 1.968 8 H LYS 2 H LYS 2 2.785 0.648 -3.651 9 HA LYS 2 HA LYS 2 0.210 1.771 -4.337 10 1HB LYS 2 1HB LYS 2 2.856 2.361 -4.997 11 2HB LYS 2 2HB LYS 2 2.207 1.656 -6.464 12 1HG LYS 2 1HG LYS 2 0.688 3.799 -4.923 13 2HG LYS 2 2HG LYS 2 1.898 4.217 -6.119 14 1HD LYS 2 1HD LYS 2 0.213 2.226 -7.315 15 2HD LYS 2 2HD LYS 2 -0.850 3.381 -6.537 16 1HE LYS 2 1HE LYS 2 -0.416 4.146 -8.816 17 2HE LYS 2 2HE LYS 2 0.362 5.254 -7.704 18 1HZ LYS 2 1HZ LYS 2 2.248 4.814 -8.820 19 2HZ LYS 2 2HZ LYS 2 2.246 3.301 -8.218 20 H THR 3 H THR 3 1.115 -1.287 -3.955 21 HA THR 3 HA THR 3 0.425 -2.341 -6.554 22 HB THR 3 HB THR 3 0.928 -3.659 -3.833 23 HG1 THR 3 HG1 THR 3 2.978 -3.095 -4.443 24 1HG2 THR 3 1HG2 THR 3 0.050 -4.752 -6.372 25 2HG2 THR 3 2HG2 THR 3 1.745 -5.226 -6.105 26 3HG2 THR 3 3HG2 THR 3 0.505 -5.636 -4.895 27 H ASP 4 H ASP 4 -1.192 -1.549 -3.511 28 HA ASP 4 HA ASP 4 -3.442 -3.165 -4.125 29 1HB ASP 4 1HB ASP 4 -3.280 -0.824 -2.176 30 2HB ASP 4 2HB ASP 4 -4.440 -2.138 -2.140 31 HD2 ASP 4 HD2 ASP 4 -3.218 -4.280 -2.071 32 H SER 5 H SER 5 -2.242 0.072 -4.833 33 HA SER 5 HA SER 5 -4.732 1.288 -5.266 34 1HB SER 5 1HB SER 5 -1.883 1.955 -5.584 35 2HB SER 5 2HB SER 5 -2.859 2.637 -6.869 36 HG SER 5 HG SER 5 -3.512 4.123 -5.487 37 H PHE 6 H PHE 6 -2.764 -0.971 -7.064 38 HA PHE 6 HA PHE 6 -3.594 -0.246 -9.660 39 1HB PHE 6 1HB PHE 6 -2.223 -2.476 -8.180 40 2HB PHE 6 2HB PHE 6 -2.996 -2.980 -9.670 41 HD1 PHE 6 HD1 PHE 6 -2.342 -1.807 -11.822 42 HD2 PHE 6 HD2 PHE 6 -0.155 -1.352 -8.215 43 HE1 PHE 6 HE1 PHE 6 -0.361 -0.987 -13.127 44 HE2 PHE 6 HE2 PHE 6 1.827 -0.533 -9.519 45 HZ PHE 6 HZ PHE 6 1.700 -0.360 -11.960 46 H VAL 7 H VAL 7 -5.181 -1.843 -7.003 47 HA VAL 7 HA VAL 7 -6.847 -3.571 -8.459 48 HB VAL 7 HB VAL 7 -7.101 -2.227 -5.766 49 1HG1 VAL 7 1HG1 VAL 7 -9.330 -2.728 -6.243 50 2HG1 VAL 7 2HG1 VAL 7 -8.911 -4.197 -7.157 51 3HG1 VAL 7 3HG1 VAL 7 -8.769 -4.182 -5.383 52 1HG2 VAL 7 1HG2 VAL 7 -6.308 -4.268 -4.842 53 2HG2 VAL 7 2HG2 VAL 7 -6.477 -5.124 -6.393 54 3HG2 VAL 7 3HG2 VAL 7 -5.218 -3.881 -6.195 55 H GLY 8 H GLY 8 -6.749 -0.095 -8.066 56 1HA GLY 8 1HA GLY 8 -9.457 0.538 -8.405 57 2HA GLY 8 2HA GLY 8 -8.085 1.554 -8.800 58 H LEU 9 H LEU 9 -7.129 -0.884 -10.595 59 HA LEU 9 HA LEU 9 -8.175 0.190 -12.991 60 1HB LEU 9 1HB LEU 9 -5.928 -1.113 -12.323 61 2HB LEU 9 2HB LEU 9 -6.843 -2.463 -12.965 62 HG LEU 9 HG LEU 9 -5.319 -1.322 -14.596 63 1HD1 LEU 9 1HD1 LEU 9 -6.617 -2.248 -16.135 64 2HD1 LEU 9 2HD1 LEU 9 -7.944 -2.309 -14.951 65 3HD1 LEU 9 3HD1 LEU 9 -7.772 -0.899 -16.024 66 1HD2 LEU 9 1HD2 LEU 9 -7.343 0.893 -14.788 67 2HD2 LEU 9 2HD2 LEU 9 -5.974 1.006 -13.656 68 3HD2 LEU 9 3HD2 LEU 9 -5.674 0.823 -15.401 69 H MET 10 H MET 10 -9.261 -2.225 -10.721 70 HA MET 10 HA MET 10 -10.753 -3.715 -12.605 71 1HB MET 10 1HB MET 10 -11.532 -4.916 -10.656 72 2HB MET 10 2HB MET 10 -9.891 -4.442 -10.265 73 1HG MET 10 1HG MET 10 -10.894 -3.669 -8.333 74 2HG MET 10 2HG MET 10 -11.171 -2.245 -9.315 75 1HE MET 10 1HE MET 10 -13.828 -4.235 -6.882 76 2HE MET 10 2HE MET 10 -12.347 -3.249 -6.840 77 3HE MET 10 3HE MET 10 -13.930 -2.468 -7.071 Start of MODEL 9 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 1.721 0.855 -1.822 3 1HB HIS 1 1HB HIS 1 3.925 -0.613 -0.348 4 2HB HIS 1 2HB HIS 1 4.105 0.125 -1.927 5 HD1 HIS 1 HD1 HIS 1 5.110 2.402 -1.843 6 HD2 HIS 1 HD2 HIS 1 2.930 1.525 1.632 7 HE1 HIS 1 HE1 HIS 1 5.365 4.425 -0.309 8 H LYS 2 H LYS 2 2.937 -0.651 -3.600 9 HA LYS 2 HA LYS 2 1.149 -2.904 -3.872 10 1HB LYS 2 1HB LYS 2 2.043 -1.050 -5.638 11 2HB LYS 2 2HB LYS 2 3.201 -2.329 -5.941 12 1HG LYS 2 1HG LYS 2 1.286 -3.954 -6.212 13 2HG LYS 2 2HG LYS 2 0.160 -2.630 -5.992 14 1HD LYS 2 1HD LYS 2 1.266 -1.460 -7.973 15 2HD LYS 2 2HD LYS 2 2.213 -2.911 -8.235 16 1HE LYS 2 1HE LYS 2 0.328 -4.198 -8.863 17 2HE LYS 2 2HE LYS 2 -0.798 -3.150 -8.023 18 1HZ LYS 2 1HZ LYS 2 -0.123 -3.007 -10.697 19 2HZ LYS 2 2HZ LYS 2 -1.017 -1.920 -9.877 20 H THR 3 H THR 3 4.321 -2.233 -2.676 21 HA THR 3 HA THR 3 5.495 -4.742 -3.369 22 HB THR 3 HB THR 3 6.235 -2.686 -1.221 23 HG1 THR 3 HG1 THR 3 7.596 -1.983 -3.124 24 1HG2 THR 3 1HG2 THR 3 8.151 -4.349 -2.882 25 2HG2 THR 3 2HG2 THR 3 8.414 -3.597 -1.290 26 3HG2 THR 3 3HG2 THR 3 7.423 -5.069 -1.426 27 H ASP 4 H ASP 4 3.388 -3.561 -0.788 28 HA ASP 4 HA ASP 4 3.981 -5.816 0.855 29 1HB ASP 4 1HB ASP 4 2.838 -3.272 1.233 30 2HB ASP 4 2HB ASP 4 1.478 -4.360 1.429 31 HD2 ASP 4 HD2 ASP 4 1.254 -5.052 3.450 32 H SER 5 H SER 5 1.925 -4.992 -1.831 33 HA SER 5 HA SER 5 -0.263 -6.624 -1.179 34 1HB SER 5 1HB SER 5 0.690 -5.058 -3.517 35 2HB SER 5 2HB SER 5 -0.285 -6.449 -3.943 36 HG SER 5 HG SER 5 -0.999 -4.118 -2.458 37 H PHE 6 H PHE 6 2.975 -7.286 -2.140 38 HA PHE 6 HA PHE 6 2.479 -9.591 -3.715 39 1HB PHE 6 1HB PHE 6 4.729 -8.113 -2.369 40 2HB PHE 6 2HB PHE 6 5.030 -9.824 -2.599 41 HD1 PHE 6 HD1 PHE 6 4.971 -10.773 -4.922 42 HD2 PHE 6 HD2 PHE 6 4.843 -6.596 -4.187 43 HE1 PHE 6 HE1 PHE 6 5.646 -10.334 -7.299 44 HE2 PHE 6 HE2 PHE 6 5.518 -6.157 -6.564 45 HZ PHE 6 HZ PHE 6 5.911 -8.031 -8.092 46 H VAL 7 H VAL 7 2.153 -8.927 -0.360 47 HA VAL 7 HA VAL 7 3.076 -11.341 0.725 48 HB VAL 7 HB VAL 7 1.013 -9.325 1.623 49 1HG1 VAL 7 1HG1 VAL 7 0.461 -11.379 2.737 50 2HG1 VAL 7 2HG1 VAL 7 2.171 -11.702 3.111 51 3HG1 VAL 7 3HG1 VAL 7 1.328 -10.346 3.899 52 1HG2 VAL 7 1HG2 VAL 7 2.698 -8.264 2.795 53 2HG2 VAL 7 2HG2 VAL 7 3.712 -9.724 2.878 54 3HG2 VAL 7 3HG2 VAL 7 3.582 -8.816 1.353 55 H GLY 8 H GLY 8 0.338 -10.541 -1.271 56 1HA GLY 8 1HA GLY 8 -1.455 -12.552 -0.372 57 2HA GLY 8 2HA GLY 8 -1.498 -11.690 -1.897 58 H LEU 9 H LEU 9 1.528 -12.628 -2.190 59 HA LEU 9 HA LEU 9 0.806 -15.028 -3.626 60 1HB LEU 9 1HB LEU 9 2.797 -12.957 -3.812 61 2HB LEU 9 2HB LEU 9 3.576 -14.527 -3.791 62 HG LEU 9 HG LEU 9 3.173 -13.823 -6.068 63 1HD1 LEU 9 1HD1 LEU 9 1.121 -15.973 -5.651 64 2HD1 LEU 9 2HD1 LEU 9 2.378 -15.822 -6.902 65 3HD1 LEU 9 3HD1 LEU 9 2.827 -16.272 -5.240 66 1HD2 LEU 9 1HD2 LEU 9 0.197 -13.927 -5.706 67 2HD2 LEU 9 2HD2 LEU 9 1.089 -12.436 -5.322 68 3HD2 LEU 9 3HD2 LEU 9 1.167 -13.122 -6.962 69 H MET 10 H MET 10 1.194 -14.516 -0.469 70 HA MET 10 HA MET 10 3.265 -16.331 0.148 71 1HB MET 10 1HB MET 10 2.519 -14.505 1.685 72 2HB MET 10 2HB MET 10 0.921 -15.217 1.788 73 1HG MET 10 1HG MET 10 1.794 -17.198 2.928 74 2HG MET 10 2HG MET 10 3.450 -16.704 2.638 75 1HE MET 10 1HE MET 10 2.214 -17.209 5.873 76 2HE MET 10 2HE MET 10 3.743 -17.280 4.963 77 3HE MET 10 3HE MET 10 3.561 -16.132 6.311 Start of MODEL 10 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 3.087 0.319 -1.002 3 1HB HIS 1 1HB HIS 1 1.589 -2.091 -1.193 4 2HB HIS 1 2HB HIS 1 1.678 -1.418 -2.809 5 HD1 HIS 1 HD1 HIS 1 4.277 -1.666 0.019 6 HD2 HIS 1 HD2 HIS 1 3.808 -2.563 -4.052 7 HE1 HIS 1 HE1 HIS 1 6.503 -2.639 -0.760 8 H LYS 2 H LYS 2 2.708 0.390 -3.728 9 HA LYS 2 HA LYS 2 1.411 2.895 -4.019 10 1HB LYS 2 1HB LYS 2 3.082 1.086 -5.654 11 2HB LYS 2 2HB LYS 2 1.937 2.048 -6.566 12 1HG LYS 2 1HG LYS 2 3.138 3.950 -6.235 13 2HG LYS 2 2HG LYS 2 3.205 3.686 -4.504 14 1HD LYS 2 1HD LYS 2 5.270 2.643 -4.593 15 2HD LYS 2 2HD LYS 2 4.945 1.885 -6.139 16 1HE LYS 2 1HE LYS 2 6.299 3.468 -7.057 17 2HE LYS 2 2HE LYS 2 4.986 4.600 -6.801 18 1HZ LYS 2 1HZ LYS 2 6.187 4.503 -4.363 19 2HZ LYS 2 2HZ LYS 2 7.467 4.381 -5.362 20 H THR 3 H THR 3 0.423 -0.454 -4.237 21 HA THR 3 HA THR 3 -1.752 -0.034 -6.026 22 HB THR 3 HB THR 3 -1.221 -2.238 -3.965 23 HG1 THR 3 HG1 THR 3 0.108 -3.034 -5.629 24 1HG2 THR 3 1HG2 THR 3 -3.275 -1.823 -6.033 25 2HG2 THR 3 2HG2 THR 3 -2.287 -3.263 -6.375 26 3HG2 THR 3 3HG2 THR 3 -3.150 -3.124 -4.825 27 H ASP 4 H ASP 4 -1.237 0.421 -2.558 28 HA ASP 4 HA ASP 4 -4.009 0.455 -1.988 29 1HB ASP 4 1HB ASP 4 -1.798 0.134 -0.461 30 2HB ASP 4 2HB ASP 4 -1.997 1.861 -0.240 31 HD2 ASP 4 HD2 ASP 4 -3.562 2.471 1.208 32 H SER 5 H SER 5 -1.573 2.676 -3.208 33 HA SER 5 HA SER 5 -2.813 5.045 -2.318 34 1HB SER 5 1HB SER 5 -0.353 4.642 -3.084 35 2HB SER 5 2HB SER 5 -0.964 4.815 -4.718 36 HG SER 5 HG SER 5 -1.114 6.772 -2.588 37 H PHE 6 H PHE 6 -3.359 2.765 -4.911 38 HA PHE 6 HA PHE 6 -4.586 4.599 -6.707 39 1HB PHE 6 1HB PHE 6 -3.669 1.902 -6.609 40 2HB PHE 6 2HB PHE 6 -5.405 1.741 -6.788 41 HD1 PHE 6 HD1 PHE 6 -6.201 3.834 -8.567 42 HD2 PHE 6 HD2 PHE 6 -2.639 1.529 -8.632 43 HE1 PHE 6 HE1 PHE 6 -5.984 4.239 -11.035 44 HE2 PHE 6 HE2 PHE 6 -2.422 1.934 -11.100 45 HZ PHE 6 HZ PHE 6 -4.097 3.284 -12.272 46 H VAL 7 H VAL 7 -5.564 2.964 -3.781 47 HA VAL 7 HA VAL 7 -8.294 2.657 -4.335 48 HB VAL 7 HB VAL 7 -6.744 3.030 -1.768 49 1HG1 VAL 7 1HG1 VAL 7 -9.627 2.962 -2.237 50 2HG1 VAL 7 2HG1 VAL 7 -9.085 1.659 -1.152 51 3HG1 VAL 7 3HG1 VAL 7 -8.716 3.355 -0.759 52 1HG2 VAL 7 1HG2 VAL 7 -6.991 0.600 -1.551 53 2HG2 VAL 7 2HG2 VAL 7 -7.866 0.542 -3.100 54 3HG2 VAL 7 3HG2 VAL 7 -6.153 1.025 -3.063 55 H GLY 8 H GLY 8 -6.283 5.455 -3.744 56 1HA GLY 8 1HA GLY 8 -8.083 7.216 -2.564 57 2HA GLY 8 2HA GLY 8 -6.753 7.648 -3.620 58 H LEU 9 H LEU 9 -8.144 5.718 -5.724 59 HA LEU 9 HA LEU 9 -9.432 7.799 -7.121 60 1HB LEU 9 1HB LEU 9 -8.192 5.909 -8.131 61 2HB LEU 9 2HB LEU 9 -9.466 4.819 -7.621 62 HG LEU 9 HG LEU 9 -10.736 6.898 -9.070 63 1HD1 LEU 9 1HD1 LEU 9 -8.278 5.849 -10.499 64 2HD1 LEU 9 2HD1 LEU 9 -9.608 6.756 -11.257 65 3HD1 LEU 9 3HD1 LEU 9 -8.595 7.533 -10.017 66 1HD2 LEU 9 1HD2 LEU 9 -10.354 3.978 -9.229 67 2HD2 LEU 9 2HD2 LEU 9 -11.831 4.961 -9.369 68 3HD2 LEU 9 3HD2 LEU 9 -10.749 4.776 -10.770 69 H MET 10 H MET 10 -10.453 5.565 -4.649 70 HA MET 10 HA MET 10 -13.191 5.619 -5.427 71 1HB MET 10 1HB MET 10 -11.482 4.196 -3.570 72 2HB MET 10 2HB MET 10 -12.788 4.899 -2.636 73 1HG MET 10 1HG MET 10 -14.346 3.929 -4.542 74 2HG MET 10 2HG MET 10 -12.967 2.921 -4.933 75 1HE MET 10 1HE MET 10 -16.035 2.599 -3.719 76 2HE MET 10 2HE MET 10 -15.259 1.063 -4.172 77 3HE MET 10 3HE MET 10 -15.942 1.268 -2.541 Start of MODEL 11 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 1.339 0.013 -2.051 3 1HB HIS 1 1HB HIS 1 3.099 1.672 -0.372 4 2HB HIS 1 2HB HIS 1 3.897 0.999 -1.779 5 HD1 HIS 1 HD1 HIS 1 0.578 2.813 -1.080 6 HD2 HIS 1 HD2 HIS 1 3.614 2.594 -3.967 7 HE1 HIS 1 HE1 HIS 1 -0.016 4.528 -2.874 8 H LYS 2 H LYS 2 3.842 -0.595 -3.044 9 HA LYS 2 HA LYS 2 3.966 -3.374 -2.486 10 1HB LYS 2 1HB LYS 2 4.309 -2.545 -4.731 11 2HB LYS 2 2HB LYS 2 5.654 -1.547 -4.216 12 1HG LYS 2 1HG LYS 2 6.097 -4.300 -3.362 13 2HG LYS 2 2HG LYS 2 5.739 -4.267 -5.077 14 1HD LYS 2 1HD LYS 2 7.952 -3.759 -5.330 15 2HD LYS 2 2HD LYS 2 7.474 -2.133 -4.885 16 1HE LYS 2 1HE LYS 2 8.344 -2.307 -2.734 17 2HE LYS 2 2HE LYS 2 7.999 -4.021 -2.612 18 1HZ LYS 2 1HZ LYS 2 10.128 -4.387 -3.173 19 2HZ LYS 2 2HZ LYS 2 9.890 -3.722 -4.641 20 H THR 3 H THR 3 5.452 -0.514 -1.151 21 HA THR 3 HA THR 3 7.829 -1.784 -0.221 22 HB THR 3 HB THR 3 6.397 0.769 0.687 23 HG1 THR 3 HG1 THR 3 6.893 0.999 -1.512 24 1HG2 THR 3 1HG2 THR 3 8.916 -0.512 1.460 25 2HG2 THR 3 2HG2 THR 3 9.229 1.033 0.633 26 3HG2 THR 3 3HG2 THR 3 8.196 0.993 2.081 27 H ASP 4 H ASP 4 4.493 -1.549 0.923 28 HA ASP 4 HA ASP 4 5.084 -2.142 3.589 29 1HB ASP 4 1HB ASP 4 2.934 -1.224 3.162 30 2HB ASP 4 2HB ASP 4 2.626 -2.318 1.828 31 HD2 ASP 4 HD2 ASP 4 1.258 -4.764 3.764 32 H SER 5 H SER 5 4.678 -4.012 0.592 33 HA SER 5 HA SER 5 4.119 -6.474 1.778 34 1HB SER 5 1HB SER 5 3.891 -5.704 -0.702 35 2HB SER 5 2HB SER 5 5.588 -6.112 -0.857 36 HG SER 5 HG SER 5 5.162 -8.259 -0.580 37 H PHE 6 H PHE 6 7.018 -4.545 1.497 38 HA PHE 6 HA PHE 6 8.864 -6.707 1.607 39 1HB PHE 6 1HB PHE 6 8.805 -3.888 1.188 40 2HB PHE 6 2HB PHE 6 9.679 -4.063 2.697 41 HD1 PHE 6 HD1 PHE 6 9.620 -5.622 -0.702 42 HD2 PHE 6 HD2 PHE 6 11.967 -4.266 2.564 43 HE1 PHE 6 HE1 PHE 6 11.712 -6.170 -1.977 44 HE2 PHE 6 HE2 PHE 6 14.058 -4.814 1.289 45 HZ PHE 6 HZ PHE 6 13.906 -5.760 -0.966 46 H VAL 7 H VAL 7 6.822 -5.087 3.919 47 HA VAL 7 HA VAL 7 8.427 -5.264 6.194 48 HB VAL 7 HB VAL 7 5.425 -5.386 5.850 49 1HG1 VAL 7 1HG1 VAL 7 5.185 -4.879 8.154 50 2HG1 VAL 7 2HG1 VAL 7 6.344 -6.228 8.073 51 3HG1 VAL 7 3HG1 VAL 7 6.927 -4.569 8.349 52 1HG2 VAL 7 1HG2 VAL 7 5.384 -3.121 5.735 53 2HG2 VAL 7 2HG2 VAL 7 6.776 -2.929 6.827 54 3HG2 VAL 7 3HG2 VAL 7 7.039 -3.341 5.116 55 H GLY 8 H GLY 8 6.851 -7.696 4.240 56 1HA GLY 8 1HA GLY 8 6.362 -9.691 6.127 57 2HA GLY 8 2HA GLY 8 6.714 -9.930 4.427 58 H LEU 9 H LEU 9 9.369 -8.275 5.081 59 HA LEU 9 HA LEU 9 11.004 -10.555 5.288 60 1HB LEU 9 1HB LEU 9 11.590 -8.492 4.091 61 2HB LEU 9 2HB LEU 9 11.670 -7.626 5.612 62 HG LEU 9 HG LEU 9 13.426 -10.010 4.991 63 1HD1 LEU 9 1HD1 LEU 9 15.036 -8.709 4.023 64 2HD1 LEU 9 2HD1 LEU 9 13.576 -7.872 3.444 65 3HD1 LEU 9 3HD1 LEU 9 14.484 -7.221 4.829 66 1HD2 LEU 9 1HD2 LEU 9 14.663 -8.210 6.771 67 2HD2 LEU 9 2HD2 LEU 9 12.984 -8.395 7.331 68 3HD2 LEU 9 3HD2 LEU 9 14.014 -9.831 7.121 69 H MET 10 H MET 10 9.295 -8.648 7.626 70 HA MET 10 HA MET 10 11.110 -9.026 9.746 71 1HB MET 10 1HB MET 10 9.042 -7.362 9.382 72 2HB MET 10 2HB MET 10 8.107 -8.662 10.094 73 1HG MET 10 1HG MET 10 10.106 -8.580 11.923 74 2HG MET 10 2HG MET 10 10.216 -6.924 11.359 75 1HE MET 10 1HE MET 10 8.494 -7.204 14.768 76 2HE MET 10 2HE MET 10 8.052 -8.854 14.268 77 3HE MET 10 3HE MET 10 9.696 -8.243 13.967 Start of MODEL 12 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 1.828 0.930 -1.758 3 1HB HIS 1 1HB HIS 1 3.767 -0.496 -0.022 4 2HB HIS 1 2HB HIS 1 4.076 -0.590 -1.744 5 HD1 HIS 1 HD1 HIS 1 3.470 2.076 0.938 6 HD2 HIS 1 HD2 HIS 1 5.343 1.612 -2.787 7 HE1 HIS 1 HE1 HIS 1 4.726 4.252 0.493 8 H LYS 2 H LYS 2 3.017 -0.703 -3.554 9 HA LYS 2 HA LYS 2 0.879 -2.428 -4.274 10 1HB LYS 2 1HB LYS 2 3.132 -1.179 -5.532 11 2HB LYS 2 2HB LYS 2 3.190 -2.895 -5.881 12 1HG LYS 2 1HG LYS 2 0.657 -1.223 -6.205 13 2HG LYS 2 2HG LYS 2 1.804 -1.476 -7.507 14 1HD LYS 2 1HD LYS 2 1.131 -4.026 -6.240 15 2HD LYS 2 2HD LYS 2 -0.328 -3.192 -6.738 16 1HE LYS 2 1HE LYS 2 2.034 -3.421 -8.637 17 2HE LYS 2 2HE LYS 2 0.901 -4.747 -8.469 18 1HZ LYS 2 1HZ LYS 2 0.519 -2.672 -10.128 19 2HZ LYS 2 2HZ LYS 2 -0.704 -3.578 -9.549 20 H THR 3 H THR 3 3.705 -2.737 -2.292 21 HA THR 3 HA THR 3 4.126 -5.527 -2.751 22 HB THR 3 HB THR 3 4.984 -3.673 -0.466 23 HG1 THR 3 HG1 THR 3 6.921 -3.645 -1.959 24 1HG2 THR 3 1HG2 THR 3 5.424 -6.497 -0.958 25 2HG2 THR 3 2HG2 THR 3 6.947 -5.625 -1.256 26 3HG2 THR 3 3HG2 THR 3 6.133 -5.482 0.321 27 H ASP 4 H ASP 4 1.988 -3.581 -0.716 28 HA ASP 4 HA ASP 4 1.469 -5.583 1.150 29 1HB ASP 4 1HB ASP 4 0.859 -3.311 1.670 30 2HB ASP 4 2HB ASP 4 -0.060 -3.136 0.188 31 HD2 ASP 4 HD2 ASP 4 -0.507 -5.840 2.465 32 H SER 5 H SER 5 0.276 -4.789 -2.115 33 HA SER 5 HA SER 5 -2.044 -6.383 -1.937 34 1HB SER 5 1HB SER 5 -1.185 -4.424 -3.643 35 2HB SER 5 2HB SER 5 -0.833 -5.839 -4.616 36 HG SER 5 HG SER 5 -2.920 -5.529 -5.152 37 H PHE 6 H PHE 6 1.348 -6.998 -2.396 38 HA PHE 6 HA PHE 6 1.066 -9.343 -3.981 39 1HB PHE 6 1HB PHE 6 3.081 -7.577 -3.011 40 2HB PHE 6 2HB PHE 6 3.431 -9.090 -2.197 41 HD1 PHE 6 HD1 PHE 6 3.028 -11.178 -4.033 42 HD2 PHE 6 HD2 PHE 6 4.416 -7.252 -4.849 43 HE1 PHE 6 HE1 PHE 6 4.192 -12.017 -6.092 44 HE2 PHE 6 HE2 PHE 6 5.581 -8.091 -6.908 45 HZ PHE 6 HZ PHE 6 5.455 -10.464 -7.505 46 H VAL 7 H VAL 7 0.684 -8.567 -0.591 47 HA VAL 7 HA VAL 7 1.434 -11.012 0.530 48 HB VAL 7 HB VAL 7 -0.525 -8.868 1.354 49 1HG1 VAL 7 1HG1 VAL 7 -1.122 -11.068 2.368 50 2HG1 VAL 7 2HG1 VAL 7 0.512 -11.147 3.071 51 3HG1 VAL 7 3HG1 VAL 7 -0.607 -9.852 3.562 52 1HG2 VAL 7 1HG2 VAL 7 1.906 -9.283 2.943 53 2HG2 VAL 7 2HG2 VAL 7 2.238 -8.845 1.250 54 3HG2 VAL 7 3HG2 VAL 7 1.222 -7.788 2.260 55 H GLY 8 H GLY 8 -1.190 -10.135 -1.565 56 1HA GLY 8 1HA GLY 8 -3.167 -11.939 -0.689 57 2HA GLY 8 2HA GLY 8 -3.012 -11.237 -2.287 58 H LEU 9 H LEU 9 -0.064 -12.429 -2.223 59 HA LEU 9 HA LEU 9 -0.722 -14.727 -3.716 60 1HB LEU 9 1HB LEU 9 1.322 -13.115 -3.794 61 2HB LEU 9 2HB LEU 9 1.994 -14.177 -2.572 62 HG LEU 9 HG LEU 9 0.948 -15.681 -4.843 63 1HD1 LEU 9 1HD1 LEU 9 1.750 -13.363 -5.803 64 2HD1 LEU 9 2HD1 LEU 9 3.365 -14.077 -5.579 65 3HD1 LEU 9 3HD1 LEU 9 2.168 -14.891 -6.615 66 1HD2 LEU 9 1HD2 LEU 9 3.834 -15.727 -4.281 67 2HD2 LEU 9 2HD2 LEU 9 2.803 -16.050 -2.866 68 3HD2 LEU 9 3HD2 LEU 9 2.645 -17.050 -4.330 69 H MET 10 H MET 10 -0.334 -14.088 -0.309 70 HA MET 10 HA MET 10 0.416 -16.739 0.357 71 1HB MET 10 1HB MET 10 0.936 -14.724 1.772 72 2HB MET 10 2HB MET 10 -0.777 -14.455 2.028 73 1HG MET 10 1HG MET 10 -0.424 -17.147 2.771 74 2HG MET 10 2HG MET 10 1.032 -16.369 3.360 75 1HE MET 10 1HE MET 10 -3.244 -15.904 4.729 76 2HE MET 10 2HE MET 10 -2.614 -16.711 3.272 77 3HE MET 10 3HE MET 10 -2.277 -17.390 4.882 Start of MODEL 13 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 3.104 -0.246 -0.991 3 1HB HIS 1 1HB HIS 1 0.568 -1.405 -1.854 4 2HB HIS 1 2HB HIS 1 1.428 -0.656 -3.185 5 HD1 HIS 1 HD1 HIS 1 3.041 -2.170 -4.333 6 HD2 HIS 1 HD2 HIS 1 2.476 -3.237 -0.316 7 HE1 HIS 1 HE1 HIS 1 4.425 -4.279 -3.952 8 H LYS 2 H LYS 2 3.167 0.766 -3.466 9 HA LYS 2 HA LYS 2 2.706 3.577 -2.972 10 1HB LYS 2 1HB LYS 2 4.701 2.089 -4.248 11 2HB LYS 2 2HB LYS 2 3.853 2.882 -5.560 12 1HG LYS 2 1HG LYS 2 4.015 5.054 -4.135 13 2HG LYS 2 2HG LYS 2 5.164 4.183 -3.139 14 1HD LYS 2 1HD LYS 2 6.826 4.447 -4.668 15 2HD LYS 2 2HD LYS 2 5.820 3.837 -5.967 16 1HE LYS 2 1HE LYS 2 4.666 6.164 -5.963 17 2HE LYS 2 2HE LYS 2 5.981 6.700 -4.935 18 1HZ LYS 2 1HZ LYS 2 6.644 5.305 -7.439 19 2HZ LYS 2 2HZ LYS 2 6.204 6.871 -7.516 20 H THR 3 H THR 3 0.648 1.242 -3.759 21 HA THR 3 HA THR 3 -0.460 2.418 -6.170 22 HB THR 3 HB THR 3 -1.439 0.122 -4.393 23 HG1 THR 3 HG1 THR 3 -0.172 -1.102 -5.976 24 1HG2 THR 3 1HG2 THR 3 -2.201 -0.614 -6.820 25 2HG2 THR 3 2HG2 THR 3 -3.205 0.553 -5.926 26 3HG2 THR 3 3HG2 THR 3 -2.088 1.124 -7.189 27 H ASP 4 H ASP 4 -0.903 2.526 -2.665 28 HA ASP 4 HA ASP 4 -3.514 3.584 -2.845 29 1HB ASP 4 1HB ASP 4 -2.822 2.447 -0.811 30 2HB ASP 4 2HB ASP 4 -1.420 3.484 -0.634 31 HD2 ASP 4 HD2 ASP 4 -3.151 5.710 1.307 32 H SER 5 H SER 5 -0.187 4.787 -2.968 33 HA SER 5 HA SER 5 -0.820 7.443 -2.248 34 1HB SER 5 1HB SER 5 1.576 5.996 -3.354 35 2HB SER 5 2HB SER 5 1.538 7.740 -3.513 36 HG SER 5 HG SER 5 2.119 6.243 -1.308 37 H PHE 6 H PHE 6 -1.071 5.495 -5.142 38 HA PHE 6 HA PHE 6 -0.863 7.617 -7.011 39 1HB PHE 6 1HB PHE 6 -1.623 4.712 -6.841 40 2HB PHE 6 2HB PHE 6 -2.389 5.575 -8.160 41 HD1 PHE 6 HD1 PHE 6 1.042 5.876 -6.721 42 HD2 PHE 6 HD2 PHE 6 -1.329 4.920 -10.108 43 HE1 PHE 6 HE1 PHE 6 3.121 5.609 -8.102 44 HE2 PHE 6 HE2 PHE 6 0.750 4.653 -11.488 45 HZ PHE 6 HZ PHE 6 2.950 5.000 -10.469 46 H VAL 7 H VAL 7 -3.346 6.513 -4.816 47 HA VAL 7 HA VAL 7 -5.606 7.240 -6.307 48 HB VAL 7 HB VAL 7 -5.079 7.049 -3.337 49 1HG1 VAL 7 1HG1 VAL 7 -7.799 7.082 -4.672 50 2HG1 VAL 7 2HG1 VAL 7 -7.421 7.141 -2.934 51 3HG1 VAL 7 3HG1 VAL 7 -7.041 8.534 -3.975 52 1HG2 VAL 7 1HG2 VAL 7 -4.850 4.886 -4.086 53 2HG2 VAL 7 2HG2 VAL 7 -6.609 4.941 -3.821 54 3HG2 VAL 7 3HG2 VAL 7 -5.950 5.126 -5.464 55 H GLY 8 H GLY 8 -3.099 9.091 -4.727 56 1HA GLY 8 1HA GLY 8 -4.484 11.418 -4.045 57 2HA GLY 8 2HA GLY 8 -2.786 11.300 -4.464 58 H LEU 9 H LEU 9 -3.812 9.998 -7.171 59 HA LEU 9 HA LEU 9 -3.902 12.537 -8.544 60 1HB LEU 9 1HB LEU 9 -2.876 9.965 -9.063 61 2HB LEU 9 2HB LEU 9 -4.147 10.224 -10.241 62 HG LEU 9 HG LEU 9 -2.434 12.568 -10.004 63 1HD1 LEU 9 1HD1 LEU 9 -0.471 11.538 -9.682 64 2HD1 LEU 9 2HD1 LEU 9 -1.127 9.934 -10.090 65 3HD1 LEU 9 3HD1 LEU 9 -0.631 11.049 -11.386 66 1HD2 LEU 9 1HD2 LEU 9 -2.181 11.666 -12.559 67 2HD2 LEU 9 2HD2 LEU 9 -3.715 10.906 -12.075 68 3HD2 LEU 9 3HD2 LEU 9 -3.523 12.672 -11.964 69 H MET 10 H MET 10 -6.168 10.988 -6.858 70 HA MET 10 HA MET 10 -8.185 10.601 -8.776 71 1HB MET 10 1HB MET 10 -8.134 9.527 -6.502 72 2HB MET 10 2HB MET 10 -8.313 11.099 -5.749 73 1HG MET 10 1HG MET 10 -10.558 11.353 -6.499 74 2HG MET 10 2HG MET 10 -10.369 10.172 -7.780 75 1HE MET 10 1HE MET 10 -11.054 7.450 -7.316 76 2HE MET 10 2HE MET 10 -12.470 7.657 -6.258 77 3HE MET 10 3HE MET 10 -12.132 8.849 -7.536 Start of MODEL 14 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 1.566 0.694 -1.915 3 1HB HIS 1 1HB HIS 1 3.662 0.651 0.044 4 2HB HIS 1 2HB HIS 1 4.204 -0.233 -1.368 5 HD1 HIS 1 HD1 HIS 1 5.915 1.757 -1.794 6 HD2 HIS 1 HD2 HIS 1 1.860 2.774 -2.141 7 HE1 HIS 1 HE1 HIS 1 5.843 4.013 -2.984 8 H LYS 2 H LYS 2 3.327 -0.816 -3.362 9 HA LYS 2 HA LYS 2 1.889 -3.321 -3.505 10 1HB LYS 2 1HB LYS 2 3.163 -1.546 -5.354 11 2HB LYS 2 2HB LYS 2 3.940 -3.111 -5.482 12 1HG LYS 2 1HG LYS 2 0.908 -2.778 -5.477 13 2HG LYS 2 2HG LYS 2 1.857 -2.760 -6.950 14 1HD LYS 2 1HD LYS 2 2.849 -5.043 -5.897 15 2HD LYS 2 2HD LYS 2 1.302 -5.049 -5.073 16 1HE LYS 2 1HE LYS 2 0.431 -4.469 -7.586 17 2HE LYS 2 2HE LYS 2 1.896 -5.335 -8.004 18 1HZ LYS 2 1HZ LYS 2 0.871 -7.248 -7.479 19 2HZ LYS 2 2HZ LYS 2 0.527 -6.745 -5.969 20 H THR 3 H THR 3 4.161 -2.348 -1.461 21 HA THR 3 HA THR 3 6.083 -4.483 -1.895 22 HB THR 3 HB THR 3 5.835 -2.366 0.307 23 HG1 THR 3 HG1 THR 3 6.054 -1.779 -2.107 24 1HG2 THR 3 1HG2 THR 3 7.818 -4.493 -0.357 25 2HG2 THR 3 2HG2 THR 3 8.518 -2.867 -0.179 26 3HG2 THR 3 3HG2 THR 3 7.597 -3.591 1.161 27 H ASP 4 H ASP 4 3.195 -3.780 0.019 28 HA ASP 4 HA ASP 4 3.749 -5.879 1.854 29 1HB ASP 4 1HB ASP 4 2.057 -3.657 1.795 30 2HB ASP 4 2HB ASP 4 0.934 -4.984 1.572 31 HD2 ASP 4 HD2 ASP 4 0.058 -4.666 3.501 32 H SER 5 H SER 5 2.261 -5.444 -1.304 33 HA SER 5 HA SER 5 0.500 -7.626 -1.171 34 1HB SER 5 1HB SER 5 0.658 -5.559 -2.836 35 2HB SER 5 2HB SER 5 1.685 -6.631 -3.768 36 HG SER 5 HG SER 5 -1.099 -6.845 -3.172 37 H PHE 6 H PHE 6 3.931 -7.341 -1.411 38 HA PHE 6 HA PHE 6 4.390 -9.639 -3.023 39 1HB PHE 6 1HB PHE 6 5.798 -7.437 -1.886 40 2HB PHE 6 2HB PHE 6 6.465 -8.828 -1.054 41 HD1 PHE 6 HD1 PHE 6 6.529 -6.885 -4.038 42 HD2 PHE 6 HD2 PHE 6 7.368 -10.749 -2.497 43 HE1 PHE 6 HE1 PHE 6 8.025 -7.343 -6.001 44 HE2 PHE 6 HE2 PHE 6 8.864 -11.207 -4.460 45 HZ PHE 6 HZ PHE 6 9.174 -9.499 -6.189 46 H VAL 7 H VAL 7 3.261 -9.203 0.177 47 HA VAL 7 HA VAL 7 4.633 -11.303 1.460 48 HB VAL 7 HB VAL 7 1.973 -9.967 1.991 49 1HG1 VAL 7 1HG1 VAL 7 2.088 -12.207 3.034 50 2HG1 VAL 7 2HG1 VAL 7 3.604 -11.740 3.841 51 3HG1 VAL 7 3HG1 VAL 7 2.088 -10.898 4.241 52 1HG2 VAL 7 1HG2 VAL 7 3.170 -8.641 3.623 53 2HG2 VAL 7 2HG2 VAL 7 4.674 -9.542 3.312 54 3HG2 VAL 7 3HG2 VAL 7 3.985 -8.495 2.047 55 H GLY 8 H GLY 8 2.064 -11.166 -0.913 56 1HA GLY 8 1HA GLY 8 0.841 -13.665 -0.279 57 2HA GLY 8 2HA GLY 8 0.667 -12.731 -1.752 58 H LEU 9 H LEU 9 3.871 -12.753 -1.724 59 HA LEU 9 HA LEU 9 4.083 -14.840 -3.604 60 1HB LEU 9 1HB LEU 9 5.409 -12.625 -3.309 61 2HB LEU 9 2HB LEU 9 6.414 -13.558 -2.218 62 HG LEU 9 HG LEU 9 6.205 -15.144 -4.525 63 1HD1 LEU 9 1HD1 LEU 9 5.318 -13.332 -5.826 64 2HD1 LEU 9 2HD1 LEU 9 6.589 -12.228 -5.248 65 3HD1 LEU 9 3HD1 LEU 9 7.012 -13.597 -6.304 66 1HD2 LEU 9 1HD2 LEU 9 8.173 -15.102 -3.199 67 2HD2 LEU 9 2HD2 LEU 9 8.625 -14.485 -4.806 68 3HD2 LEU 9 3HD2 LEU 9 8.393 -13.354 -3.451 69 H MET 10 H MET 10 4.041 -14.787 -0.159 70 HA MET 10 HA MET 10 5.826 -16.922 0.255 71 1HB MET 10 1HB MET 10 4.781 -15.084 1.889 72 2HB MET 10 2HB MET 10 3.482 -16.245 2.079 73 1HG MET 10 1HG MET 10 6.400 -17.037 2.466 74 2HG MET 10 2HG MET 10 5.448 -16.370 3.777 75 1HE MET 10 1HE MET 10 3.075 -17.373 4.482 76 2HE MET 10 2HE MET 10 3.212 -19.088 4.939 77 3HE MET 10 3HE MET 10 4.474 -17.932 5.429 Start of MODEL 15 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 1.430 0.457 -1.997 3 1HB HIS 1 1HB HIS 1 3.519 1.065 -0.069 4 2HB HIS 1 2HB HIS 1 4.185 0.295 -1.495 5 HD1 HIS 1 HD1 HIS 1 3.490 3.545 -0.257 6 HD2 HIS 1 HD2 HIS 1 2.965 1.689 -3.982 7 HE1 HIS 1 HE1 HIS 1 3.292 5.425 -1.971 8 H LYS 2 H LYS 2 3.707 -0.793 -3.094 9 HA LYS 2 HA LYS 2 2.732 -3.446 -3.301 10 1HB LYS 2 1HB LYS 2 4.980 -1.861 -4.499 11 2HB LYS 2 2HB LYS 2 5.002 -3.606 -4.649 12 1HG LYS 2 1HG LYS 2 2.877 -3.643 -5.794 13 2HG LYS 2 2HG LYS 2 2.523 -1.984 -5.354 14 1HD LYS 2 1HD LYS 2 3.340 -1.460 -7.421 15 2HD LYS 2 2HD LYS 2 4.919 -1.661 -6.689 16 1HE LYS 2 1HE LYS 2 3.973 -4.286 -7.394 17 2HE LYS 2 2HE LYS 2 3.688 -3.247 -8.776 18 1HZ LYS 2 1HZ LYS 2 5.918 -2.946 -9.084 19 2HZ LYS 2 2HZ LYS 2 6.289 -2.949 -7.498 20 H THR 3 H THR 3 4.957 -1.802 -1.177 21 HA THR 3 HA THR 3 6.569 -4.062 -0.550 22 HB THR 3 HB THR 3 5.991 -1.446 0.940 23 HG1 THR 3 HG1 THR 3 8.077 -2.408 -0.891 24 1HG2 THR 3 1HG2 THR 3 7.372 -3.631 1.942 25 2HG2 THR 3 2HG2 THR 3 8.661 -2.771 1.067 26 3HG2 THR 3 3HG2 THR 3 7.751 -1.940 2.352 27 H ASP 4 H ASP 4 3.395 -2.895 0.482 28 HA ASP 4 HA ASP 4 3.427 -4.562 2.795 29 1HB ASP 4 1HB ASP 4 1.618 -2.566 1.536 30 2HB ASP 4 2HB ASP 4 0.770 -3.874 2.337 31 HD2 ASP 4 HD2 ASP 4 0.839 -2.049 5.106 32 H SER 5 H SER 5 2.718 -4.798 -0.615 33 HA SER 5 HA SER 5 0.701 -6.738 -0.476 34 1HB SER 5 1HB SER 5 2.488 -5.584 -2.581 35 2HB SER 5 2HB SER 5 1.815 -7.164 -2.930 36 HG SER 5 HG SER 5 -0.298 -5.968 -2.098 37 H PHE 6 H PHE 6 3.954 -6.839 0.434 38 HA PHE 6 HA PHE 6 4.911 -9.201 -0.601 39 1HB PHE 6 1HB PHE 6 5.653 -7.238 1.230 40 2HB PHE 6 2HB PHE 6 5.357 -8.582 2.315 41 HD1 PHE 6 HD1 PHE 6 7.691 -7.066 0.106 42 HD2 PHE 6 HD2 PHE 6 6.581 -10.793 1.805 43 HE1 PHE 6 HE1 PHE 6 9.976 -7.976 -0.397 44 HE2 PHE 6 HE2 PHE 6 8.865 -11.703 1.303 45 HZ PHE 6 HZ PHE 6 10.536 -10.284 0.207 46 H VAL 7 H VAL 7 2.236 -8.683 1.556 47 HA VAL 7 HA VAL 7 2.355 -10.974 3.118 48 HB VAL 7 HB VAL 7 -0.154 -10.665 3.193 49 1HG1 VAL 7 1HG1 VAL 7 1.687 -8.326 3.782 50 2HG1 VAL 7 2HG1 VAL 7 0.016 -8.461 4.380 51 3HG1 VAL 7 3HG1 VAL 7 1.238 -9.657 4.876 52 1HG2 VAL 7 1HG2 VAL 7 -0.217 -9.637 0.850 53 2HG2 VAL 7 2HG2 VAL 7 -1.193 -8.840 2.107 54 3HG2 VAL 7 3HG2 VAL 7 0.365 -8.138 1.612 55 H GLY 8 H GLY 8 1.776 -10.534 -0.308 56 1HA GLY 8 1HA GLY 8 0.188 -12.761 -0.874 57 2HA GLY 8 2HA GLY 8 1.320 -11.983 -1.962 58 H LEU 9 H LEU 9 3.483 -12.538 0.288 59 HA LEU 9 HA LEU 9 4.242 -15.085 -0.843 60 1HB LEU 9 1HB LEU 9 5.568 -12.782 0.104 61 2HB LEU 9 2HB LEU 9 6.021 -14.085 1.184 62 HG LEU 9 HG LEU 9 6.151 -14.822 -1.662 63 1HD1 LEU 9 1HD1 LEU 9 6.782 -12.398 -1.737 64 2HD1 LEU 9 2HD1 LEU 9 8.140 -12.777 -0.650 65 3HD1 LEU 9 3HD1 LEU 9 8.060 -13.520 -2.265 66 1HD2 LEU 9 1HD2 LEU 9 7.301 -16.399 -0.582 67 2HD2 LEU 9 2HD2 LEU 9 8.628 -15.215 -0.513 68 3HD2 LEU 9 3HD2 LEU 9 7.513 -15.383 0.864 69 H MET 10 H MET 10 2.683 -13.798 2.011 70 HA MET 10 HA MET 10 3.411 -15.951 3.695 71 1HB MET 10 1HB MET 10 1.953 -13.436 3.837 72 2HB MET 10 2HB MET 10 0.938 -14.688 4.523 73 1HG MET 10 1HG MET 10 2.737 -15.362 6.077 74 2HG MET 10 2HG MET 10 3.852 -14.235 5.330 75 1HE MET 10 1HE MET 10 3.379 -12.287 8.559 76 2HE MET 10 2HE MET 10 3.981 -13.880 8.043 77 3HE MET 10 3HE MET 10 4.442 -12.419 7.138 Start of MODEL 16 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 1.365 -0.249 -2.036 3 1HB HIS 1 1HB HIS 1 3.057 1.396 -2.547 4 2HB HIS 1 2HB HIS 1 1.813 2.111 -1.541 5 HD1 HIS 1 HD1 HIS 1 2.476 2.300 1.127 6 HD2 HIS 1 HD2 HIS 1 5.615 1.713 -1.593 7 HE1 HIS 1 HE1 HIS 1 4.615 2.967 2.348 8 H LYS 2 H LYS 2 4.515 0.182 -2.095 9 HA LYS 2 HA LYS 2 5.088 -2.591 -2.103 10 1HB LYS 2 1HB LYS 2 6.082 -0.847 -3.621 11 2HB LYS 2 2HB LYS 2 7.019 -0.261 -2.261 12 1HG LYS 2 1HG LYS 2 7.522 -2.989 -2.145 13 2HG LYS 2 2HG LYS 2 7.369 -2.736 -3.872 14 1HD LYS 2 1HD LYS 2 9.334 -1.575 -4.000 15 2HD LYS 2 2HD LYS 2 8.974 -0.626 -2.571 16 1HE LYS 2 1HE LYS 2 9.589 -2.625 -1.141 17 2HE LYS 2 2HE LYS 2 10.046 -3.488 -2.596 18 1HZ LYS 2 1HZ LYS 2 11.949 -2.286 -2.765 19 2HZ LYS 2 2HZ LYS 2 11.260 -0.871 -2.346 20 H THR 3 H THR 3 4.716 -0.365 0.416 21 HA THR 3 HA THR 3 6.857 -1.318 2.078 22 HB THR 3 HB THR 3 4.439 0.513 2.396 23 HG1 THR 3 HG1 THR 3 6.438 1.227 1.327 24 1HG2 THR 3 1HG2 THR 3 5.223 -0.879 4.565 25 2HG2 THR 3 2HG2 THR 3 6.579 0.272 4.517 26 3HG2 THR 3 3HG2 THR 3 4.909 0.870 4.668 27 H ASP 4 H ASP 4 3.471 -2.177 1.445 28 HA ASP 4 HA ASP 4 3.318 -3.771 3.790 29 1HB ASP 4 1HB ASP 4 1.459 -2.633 2.152 30 2HB ASP 4 2HB ASP 4 1.483 -4.243 1.458 31 HD2 ASP 4 HD2 ASP 4 -0.456 -2.761 3.901 32 H SER 5 H SER 5 4.519 -4.055 0.515 33 HA SER 5 HA SER 5 4.105 -6.820 0.211 34 1HB SER 5 1HB SER 5 5.408 -4.624 -1.259 35 2HB SER 5 2HB SER 5 6.289 -6.131 -1.409 36 HG SER 5 HG SER 5 3.902 -6.985 -1.806 37 H PHE 6 H PHE 6 6.390 -4.837 1.966 38 HA PHE 6 HA PHE 6 8.546 -6.674 1.950 39 1HB PHE 6 1HB PHE 6 7.630 -4.150 3.320 40 2HB PHE 6 2HB PHE 6 8.775 -5.105 4.241 41 HD1 PHE 6 HD1 PHE 6 10.719 -6.076 2.447 42 HD2 PHE 6 HD2 PHE 6 8.644 -2.378 2.270 43 HE1 PHE 6 HE1 PHE 6 12.609 -5.078 1.132 44 HE2 PHE 6 HE2 PHE 6 10.535 -1.380 0.955 45 HZ PHE 6 HZ PHE 6 12.495 -2.742 0.402 46 H VAL 7 H VAL 7 5.493 -6.494 3.643 47 HA VAL 7 HA VAL 7 6.220 -7.734 6.039 48 HB VAL 7 HB VAL 7 3.631 -7.693 4.478 49 1HG1 VAL 7 1HG1 VAL 7 4.351 -9.211 6.824 50 2HG1 VAL 7 2HG1 VAL 7 3.120 -7.995 7.243 51 3HG1 VAL 7 3HG1 VAL 7 2.807 -9.164 5.938 52 1HG2 VAL 7 1HG2 VAL 7 3.853 -5.498 5.028 53 2HG2 VAL 7 2HG2 VAL 7 3.215 -6.068 6.589 54 3HG2 VAL 7 3HG2 VAL 7 4.966 -5.831 6.376 55 H GLY 8 H GLY 8 5.993 -8.907 2.756 56 1HA GLY 8 1HA GLY 8 5.369 -11.606 3.234 57 2HA GLY 8 2HA GLY 8 6.218 -10.951 1.849 58 H LEU 9 H LEU 9 8.201 -9.701 3.993 59 HA LEU 9 HA LEU 9 10.126 -11.745 3.734 60 1HB LEU 9 1HB LEU 9 10.157 -9.056 4.146 61 2HB LEU 9 2HB LEU 9 10.560 -9.638 5.749 62 HG LEU 9 HG LEU 9 12.567 -9.160 4.468 63 1HD1 LEU 9 1HD1 LEU 9 13.773 -11.211 4.839 64 2HD1 LEU 9 2HD1 LEU 9 12.568 -11.003 6.133 65 3HD1 LEU 9 3HD1 LEU 9 12.264 -12.154 4.810 66 1HD2 LEU 9 1HD2 LEU 9 12.581 -11.309 2.574 67 2HD2 LEU 9 2HD2 LEU 9 11.130 -10.311 2.315 68 3HD2 LEU 9 3HD2 LEU 9 12.743 -9.559 2.296 69 H MET 10 H MET 10 7.584 -11.078 6.039 70 HA MET 10 HA MET 10 8.829 -12.431 8.189 71 1HB MET 10 1HB MET 10 7.064 -10.707 8.526 72 2HB MET 10 2HB MET 10 5.919 -11.656 7.599 73 1HG MET 10 1HG MET 10 7.079 -13.254 9.772 74 2HG MET 10 2HG MET 10 6.356 -11.785 10.396 75 1HE MET 10 1HE MET 10 3.261 -13.159 11.212 76 2HE MET 10 2HE MET 10 4.611 -12.018 11.414 77 3HE MET 10 3HE MET 10 3.251 -11.607 10.342 Start of MODEL 17 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 1.852 -0.944 -1.743 3 1HB HIS 1 1HB HIS 1 2.030 2.071 -1.810 4 2HB HIS 1 2HB HIS 1 1.994 0.959 -3.164 5 HD1 HIS 1 HD1 HIS 1 -0.248 2.558 -0.576 6 HD2 HIS 1 HD2 HIS 1 -0.564 0.094 -3.956 7 HE1 HIS 1 HE1 HIS 1 -2.730 2.459 -1.159 8 H LYS 2 H LYS 2 3.958 0.853 -2.806 9 HA LYS 2 HA LYS 2 6.090 -0.138 -1.120 10 1HB LYS 2 1HB LYS 2 5.749 0.643 -3.936 11 2HB LYS 2 2HB LYS 2 7.261 1.187 -3.238 12 1HG LYS 2 1HG LYS 2 8.107 -0.925 -3.189 13 2HG LYS 2 2HG LYS 2 6.676 -1.558 -2.400 14 1HD LYS 2 1HD LYS 2 6.843 -2.672 -4.538 15 2HD LYS 2 2HD LYS 2 5.503 -1.549 -4.657 16 1HE LYS 2 1HE LYS 2 6.710 -0.035 -6.023 17 2HE LYS 2 2HE LYS 2 8.268 -0.629 -5.484 18 1HZ LYS 2 1HZ LYS 2 6.387 -2.014 -7.311 19 2HZ LYS 2 2HZ LYS 2 7.898 -1.509 -7.652 20 H THR 3 H THR 3 4.101 2.358 -0.729 21 HA THR 3 HA THR 3 6.034 4.491 -0.484 22 HB THR 3 HB THR 3 3.095 4.295 0.361 23 HG1 THR 3 HG1 THR 3 2.984 5.417 -1.828 24 1HG2 THR 3 1HG2 THR 3 3.836 6.859 -0.654 25 2HG2 THR 3 2HG2 THR 3 3.393 6.462 1.024 26 3HG2 THR 3 3HG2 THR 3 5.099 6.415 0.518 27 H ASP 4 H ASP 4 4.604 1.969 1.538 28 HA ASP 4 HA ASP 4 5.083 3.186 3.979 29 1HB ASP 4 1HB ASP 4 3.943 0.834 3.132 30 2HB ASP 4 2HB ASP 4 5.454 0.222 3.775 31 HD2 ASP 4 HD2 ASP 4 2.278 0.923 5.226 32 H SER 5 H SER 5 7.090 1.296 1.690 33 HA SER 5 HA SER 5 9.176 0.770 3.472 34 1HB SER 5 1HB SER 5 10.438 0.119 1.485 35 2HB SER 5 2HB SER 5 8.792 -0.463 1.337 36 HG SER 5 HG SER 5 8.343 1.484 0.020 37 H PHE 6 H PHE 6 8.301 3.520 1.380 38 HA PHE 6 HA PHE 6 10.761 4.788 1.263 39 1HB PHE 6 1HB PHE 6 8.122 5.177 0.432 40 2HB PHE 6 2HB PHE 6 8.265 6.424 1.655 41 HD1 PHE 6 HD1 PHE 6 9.496 8.410 1.240 42 HD2 PHE 6 HD2 PHE 6 9.682 5.200 -1.529 43 HE1 PHE 6 HE1 PHE 6 10.631 9.910 -0.423 44 HE2 PHE 6 HE2 PHE 6 10.817 6.699 -3.191 45 HZ PHE 6 HZ PHE 6 11.277 9.036 -2.618 46 H VAL 7 H VAL 7 8.569 4.311 3.951 47 HA VAL 7 HA VAL 7 9.411 6.608 5.419 48 HB VAL 7 HB VAL 7 7.907 4.087 6.127 49 1HG1 VAL 7 1HG1 VAL 7 7.324 5.924 8.106 50 2HG1 VAL 7 2HG1 VAL 7 8.423 4.533 8.267 51 3HG1 VAL 7 3HG1 VAL 7 9.075 6.141 7.870 52 1HG2 VAL 7 1HG2 VAL 7 6.157 6.119 6.466 53 2HG2 VAL 7 2HG2 VAL 7 7.173 6.804 5.174 54 3HG2 VAL 7 3HG2 VAL 7 6.359 5.239 4.932 55 H GLY 8 H GLY 8 10.665 3.403 4.772 56 1HA GLY 8 1HA GLY 8 12.198 3.075 7.138 57 2HA GLY 8 2HA GLY 8 12.405 2.242 5.610 58 H LEU 9 H LEU 9 12.499 5.160 4.350 59 HA LEU 9 HA LEU 9 15.328 5.266 4.286 60 1HB LEU 9 1HB LEU 9 13.463 5.946 2.554 61 2HB LEU 9 2HB LEU 9 13.584 7.504 3.348 62 HG LEU 9 HG LEU 9 15.899 6.028 2.063 63 1HD1 LEU 9 1HD1 LEU 9 14.457 8.479 1.026 64 2HD1 LEU 9 2HD1 LEU 9 15.739 7.541 0.224 65 3HD1 LEU 9 3HD1 LEU 9 14.131 6.820 0.471 66 1HD2 LEU 9 1HD2 LEU 9 17.089 7.353 3.433 67 2HD2 LEU 9 2HD2 LEU 9 16.677 8.626 2.259 68 3HD2 LEU 9 3HD2 LEU 9 15.719 8.444 3.748 69 H MET 10 H MET 10 12.852 6.600 6.366 70 HA MET 10 HA MET 10 14.364 8.832 7.199 71 1HB MET 10 1HB MET 10 11.756 7.617 7.685 72 2HB MET 10 2HB MET 10 12.491 7.989 9.231 73 1HG MET 10 1HG MET 10 12.772 10.154 7.205 74 2HG MET 10 2HG MET 10 11.114 9.810 7.657 75 1HE MET 10 1HE MET 10 14.365 11.778 8.917 76 2HE MET 10 2HE MET 10 12.974 12.258 7.915 77 3HE MET 10 3HE MET 10 13.121 12.863 9.583 Start of MODEL 18 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 1.892 -0.965 -1.719 3 1HB HIS 1 1HB HIS 1 0.888 1.747 -1.636 4 2HB HIS 1 2HB HIS 1 2.399 1.695 -2.522 5 HD1 HIS 1 HD1 HIS 1 -1.185 0.978 -2.855 6 HD2 HIS 1 HD2 HIS 1 2.350 -0.225 -4.766 7 HE1 HIS 1 HE1 HIS 1 -1.890 -0.050 -5.082 8 H LYS 2 H LYS 2 3.188 1.456 0.586 9 HA LYS 2 HA LYS 2 5.863 1.083 -0.448 10 1HB LYS 2 1HB LYS 2 4.458 3.091 1.053 11 2HB LYS 2 2HB LYS 2 5.853 2.572 1.977 12 1HG LYS 2 1HG LYS 2 6.938 4.109 0.645 13 2HG LYS 2 2HG LYS 2 7.039 2.748 -0.455 14 1HD LYS 2 1HD LYS 2 6.166 4.478 -1.816 15 2HD LYS 2 2HD LYS 2 4.742 3.550 -1.388 16 1HE LYS 2 1HE LYS 2 5.491 5.766 0.494 17 2HE LYS 2 2HE LYS 2 4.906 6.257 -1.084 18 1HZ LYS 2 1HZ LYS 2 3.157 4.295 -0.318 19 2HZ LYS 2 2HZ LYS 2 3.429 5.092 1.076 20 H THR 3 H THR 3 3.936 -0.960 1.103 21 HA THR 3 HA THR 3 5.734 -1.630 3.295 22 HB THR 3 HB THR 3 3.106 -2.894 2.355 23 HG1 THR 3 HG1 THR 3 2.221 -1.343 3.793 24 1HG2 THR 3 1HG2 THR 3 3.621 -2.888 5.217 25 2HG2 THR 3 2HG2 THR 3 3.332 -4.285 4.152 26 3HG2 THR 3 3HG2 THR 3 4.986 -3.667 4.381 27 H ASP 4 H ASP 4 4.946 -2.612 -0.009 28 HA ASP 4 HA ASP 4 6.281 -5.112 0.316 29 1HB ASP 4 1HB ASP 4 4.328 -4.482 -1.318 30 2HB ASP 4 2HB ASP 4 5.576 -3.769 -2.321 31 HD2 ASP 4 HD2 ASP 4 3.974 -5.853 -3.057 32 H SER 5 H SER 5 7.060 -1.786 -0.367 33 HA SER 5 HA SER 5 9.281 -2.279 -2.039 34 1HB SER 5 1HB SER 5 8.004 0.060 -0.715 35 2HB SER 5 2HB SER 5 9.732 0.220 -0.958 36 HG SER 5 HG SER 5 9.007 0.917 -2.892 37 H PHE 6 H PHE 6 8.713 -3.004 1.183 38 HA PHE 6 HA PHE 6 11.115 -2.117 2.373 39 1HB PHE 6 1HB PHE 6 8.777 -3.935 2.896 40 2HB PHE 6 2HB PHE 6 10.230 -4.372 3.772 41 HD1 PHE 6 HD1 PHE 6 11.442 -2.050 4.728 42 HD2 PHE 6 HD2 PHE 6 7.291 -2.723 4.156 43 HE1 PHE 6 HE1 PHE 6 10.921 -0.309 6.460 44 HE2 PHE 6 HE2 PHE 6 6.770 -0.983 5.888 45 HZ PHE 6 HZ PHE 6 8.591 0.203 7.020 46 H VAL 7 H VAL 7 10.600 -4.362 -0.089 47 HA VAL 7 HA VAL 7 12.175 -6.520 0.703 48 HB VAL 7 HB VAL 7 12.419 -6.832 -1.793 49 1HG1 VAL 7 1HG1 VAL 7 9.914 -6.745 -0.209 50 2HG1 VAL 7 2HG1 VAL 7 9.709 -6.853 -1.974 51 3HG1 VAL 7 3HG1 VAL 7 10.660 -8.085 -1.111 52 1HG2 VAL 7 1HG2 VAL 7 11.331 -5.403 -3.321 53 2HG2 VAL 7 2HG2 VAL 7 10.468 -4.533 -2.029 54 3HG2 VAL 7 3HG2 VAL 7 12.222 -4.312 -2.233 55 H GLY 8 H GLY 8 12.971 -3.221 -0.162 56 1HA GLY 8 1HA GLY 8 15.636 -3.685 -1.049 57 2HA GLY 8 2HA GLY 8 14.930 -2.166 -0.535 58 H LEU 9 H LEU 9 14.063 -3.736 2.079 59 HA LEU 9 HA LEU 9 16.433 -2.982 3.523 60 1HB LEU 9 1HB LEU 9 13.717 -2.964 4.029 61 2HB LEU 9 2HB LEU 9 14.289 -4.301 5.007 62 HG LEU 9 HG LEU 9 16.091 -2.124 5.403 63 1HD1 LEU 9 1HD1 LEU 9 13.289 -1.291 5.035 64 2HD1 LEU 9 2HD1 LEU 9 14.037 -0.751 6.558 65 3HD1 LEU 9 3HD1 LEU 9 14.793 -0.339 5.000 66 1HD2 LEU 9 1HD2 LEU 9 16.006 -3.385 7.257 67 2HD2 LEU 9 2HD2 LEU 9 14.666 -2.308 7.718 68 3HD2 LEU 9 3HD2 LEU 9 14.322 -3.886 6.970 69 H MET 10 H MET 10 15.201 -5.801 1.965 70 HA MET 10 HA MET 10 16.564 -7.577 3.774 71 1HB MET 10 1HB MET 10 14.460 -7.731 1.742 72 2HB MET 10 2HB MET 10 15.692 -8.926 1.387 73 1HG MET 10 1HG MET 10 15.276 -10.145 3.324 74 2HG MET 10 2HG MET 10 14.846 -8.727 4.260 75 1HE MET 10 1HE MET 10 12.418 -11.848 3.177 76 2HE MET 10 2HE MET 10 13.802 -11.424 4.213 77 3HE MET 10 3HE MET 10 12.152 -10.978 4.707 Start of MODEL 19 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 1.340 0.043 -2.051 3 1HB HIS 1 1HB HIS 1 2.973 1.748 -0.382 4 2HB HIS 1 2HB HIS 1 3.977 0.938 -1.568 5 HD1 HIS 1 HD1 HIS 1 3.550 1.483 -4.101 6 HD2 HIS 1 HD2 HIS 1 1.153 3.643 -1.420 7 HE1 HIS 1 HE1 HIS 1 2.494 3.374 -5.449 8 H LYS 2 H LYS 2 3.296 -1.279 0.648 9 HA LYS 2 HA LYS 2 4.625 -3.097 -1.183 10 1HB LYS 2 1HB LYS 2 6.191 -3.397 0.448 11 2HB LYS 2 2HB LYS 2 5.629 -1.797 0.888 12 1HG LYS 2 1HG LYS 2 3.823 -3.352 2.268 13 2HG LYS 2 2HG LYS 2 5.226 -4.403 2.290 14 1HD LYS 2 1HD LYS 2 6.492 -2.134 2.979 15 2HD LYS 2 2HD LYS 2 4.888 -1.660 3.503 16 1HE LYS 2 1HE LYS 2 5.591 -2.701 5.451 17 2HE LYS 2 2HE LYS 2 4.914 -4.100 4.640 18 1HZ LYS 2 1HZ LYS 2 6.976 -4.969 4.309 19 2HZ LYS 2 2HZ LYS 2 7.683 -3.541 3.974 20 H THR 3 H THR 3 1.931 -2.942 1.094 21 HA THR 3 HA THR 3 1.721 -5.763 1.461 22 HB THR 3 HB THR 3 -0.318 -3.507 1.843 23 HG1 THR 3 HG1 THR 3 1.745 -4.790 3.493 24 1HG2 THR 3 1HG2 THR 3 -1.243 -4.982 3.586 25 2HG2 THR 3 2HG2 THR 3 -1.229 -5.871 2.044 26 3HG2 THR 3 3HG2 THR 3 0.019 -6.197 3.271 27 H ASP 4 H ASP 4 0.659 -3.458 -1.001 28 HA ASP 4 HA ASP 4 -1.240 -5.310 -2.051 29 1HB ASP 4 1HB ASP 4 -1.384 -2.749 -2.173 30 2HB ASP 4 2HB ASP 4 -0.092 -2.801 -3.355 31 HD2 ASP 4 HD2 ASP 4 -1.025 -2.784 -5.509 32 H SER 5 H SER 5 2.176 -4.580 -2.297 33 HA SER 5 HA SER 5 2.592 -5.360 -4.941 34 1HB SER 5 1HB SER 5 4.236 -4.777 -2.542 35 2HB SER 5 2HB SER 5 4.976 -5.928 -3.637 36 HG SER 5 HG SER 5 5.595 -4.149 -4.676 37 H PHE 6 H PHE 6 1.781 -7.120 -2.070 38 HA PHE 6 HA PHE 6 3.151 -9.514 -2.570 39 1HB PHE 6 1HB PHE 6 0.815 -8.457 -0.978 40 2HB PHE 6 2HB PHE 6 0.812 -10.191 -1.230 41 HD1 PHE 6 HD1 PHE 6 3.016 -7.441 -0.024 42 HD2 PHE 6 HD2 PHE 6 2.025 -11.561 0.201 43 HE1 PHE 6 HE1 PHE 6 4.619 -7.722 1.888 44 HE2 PHE 6 HE2 PHE 6 3.628 -11.842 2.113 45 HZ PHE 6 HZ PHE 6 4.905 -9.919 2.933 46 H VAL 7 H VAL 7 0.515 -7.985 -4.210 47 HA VAL 7 HA VAL 7 -0.946 -10.254 -4.974 48 HB VAL 7 HB VAL 7 -0.572 -7.609 -6.394 49 1HG1 VAL 7 1HG1 VAL 7 -1.865 -9.887 -7.300 50 2HG1 VAL 7 2HG1 VAL 7 -3.181 -8.924 -6.587 51 3HG1 VAL 7 3HG1 VAL 7 -2.154 -8.222 -7.860 52 1HG2 VAL 7 1HG2 VAL 7 -2.010 -6.613 -4.957 53 2HG2 VAL 7 2HG2 VAL 7 -2.985 -8.087 -4.741 54 3HG2 VAL 7 3HG2 VAL 7 -1.462 -7.888 -3.842 55 H GLY 8 H GLY 8 2.193 -9.008 -5.891 56 1HA GLY 8 1HA GLY 8 2.356 -10.049 -8.508 57 2HA GLY 8 2HA GLY 8 3.689 -9.636 -7.449 58 H LEU 9 H LEU 9 2.167 -11.606 -5.412 59 HA LEU 9 HA LEU 9 3.819 -13.838 -6.099 60 1HB LEU 9 1HB LEU 9 2.898 -12.744 -3.774 61 2HB LEU 9 2HB LEU 9 1.831 -14.123 -3.947 62 HG LEU 9 HG LEU 9 4.630 -14.827 -4.425 63 1HD1 LEU 9 1HD1 LEU 9 4.128 -14.233 -1.549 64 2HD1 LEU 9 2HD1 LEU 9 5.651 -14.275 -2.470 65 3HD1 LEU 9 3HD1 LEU 9 4.561 -12.875 -2.614 66 1HD2 LEU 9 1HD2 LEU 9 2.230 -15.891 -3.076 67 2HD2 LEU 9 2HD2 LEU 9 3.476 -16.717 -4.043 68 3HD2 LEU 9 3HD2 LEU 9 3.784 -16.339 -2.331 69 H MET 10 H MET 10 0.548 -12.790 -6.730 70 HA MET 10 HA MET 10 -0.429 -15.439 -7.127 71 1HB MET 10 1HB MET 10 -1.958 -13.649 -6.388 72 2HB MET 10 2HB MET 10 -1.512 -12.639 -7.750 73 1HG MET 10 1HG MET 10 -2.478 -15.291 -8.615 74 2HG MET 10 2HG MET 10 -3.673 -14.440 -7.656 75 1HE MET 10 1HE MET 10 -5.154 -14.469 -10.168 76 2HE MET 10 2HE MET 10 -4.273 -14.000 -11.643 77 3HE MET 10 3HE MET 10 -3.693 -15.363 -10.655 Start of MODEL 20 1 1H HIS 1 1H HIS 1 1.884 0.000 0.829 2 HA HIS 1 HA HIS 1 1.375 0.293 -2.030 3 1HB HIS 1 1HB HIS 1 3.299 1.408 -0.185 4 2HB HIS 1 2HB HIS 1 4.135 0.557 -1.469 5 HD1 HIS 1 HD1 HIS 1 4.382 3.600 -1.331 6 HD2 HIS 1 HD2 HIS 1 1.419 1.628 -3.551 7 HE1 HIS 1 HE1 HIS 1 3.623 5.244 -3.129 8 H LYS 2 H LYS 2 3.003 -1.720 0.456 9 HA LYS 2 HA LYS 2 4.013 -3.510 -1.573 10 1HB LYS 2 1HB LYS 2 5.144 -4.607 0.204 11 2HB LYS 2 2HB LYS 2 5.296 -2.886 0.492 12 1HG LYS 2 1HG LYS 2 2.977 -4.379 1.739 13 2HG LYS 2 2HG LYS 2 4.568 -4.531 2.459 14 1HD LYS 2 1HD LYS 2 4.453 -1.806 2.115 15 2HD LYS 2 2HD LYS 2 2.752 -2.159 2.350 16 1HE LYS 2 1HE LYS 2 3.136 -2.250 4.585 17 2HE LYS 2 2HE LYS 2 4.076 -3.706 4.322 18 1HZ LYS 2 1HZ LYS 2 6.040 -2.280 3.951 19 2HZ LYS 2 2HZ LYS 2 5.160 -0.939 4.237 20 H THR 3 H THR 3 1.238 -3.145 0.588 21 HA THR 3 HA THR 3 0.431 -5.874 0.467 22 HB THR 3 HB THR 3 -1.147 -3.328 1.110 23 HG1 THR 3 HG1 THR 3 -0.393 -4.096 3.320 24 1HG2 THR 3 1HG2 THR 3 -1.617 -5.761 2.699 25 2HG2 THR 3 2HG2 THR 3 -2.801 -4.709 1.887 26 3HG2 THR 3 3HG2 THR 3 -2.005 -6.019 0.981 27 H ASP 4 H ASP 4 0.058 -3.056 -1.634 28 HA ASP 4 HA ASP 4 -2.135 -4.156 -3.029 29 1HB ASP 4 1HB ASP 4 -0.130 -2.053 -3.967 30 2HB ASP 4 2HB ASP 4 -1.731 -2.320 -4.628 31 HD2 ASP 4 HD2 ASP 4 -1.084 0.373 -2.200 32 H SER 5 H SER 5 1.400 -4.378 -3.112 33 HA SER 5 HA SER 5 1.582 -5.246 -5.786 34 1HB SER 5 1HB SER 5 3.410 -4.227 -4.212 35 2HB SER 5 2HB SER 5 3.611 -5.862 -3.614 36 HG SER 5 HG SER 5 3.855 -6.455 -5.995 37 H PHE 6 H PHE 6 0.636 -6.713 -2.771 38 HA PHE 6 HA PHE 6 1.428 -9.367 -3.420 39 1HB PHE 6 1HB PHE 6 1.083 -9.059 -1.110 40 2HB PHE 6 2HB PHE 6 -0.132 -7.823 -1.365 41 HD1 PHE 6 HD1 PHE 6 -2.471 -8.401 -1.569 42 HD2 PHE 6 HD2 PHE 6 0.463 -11.428 -1.086 43 HE1 PHE 6 HE1 PHE 6 -4.274 -10.061 -1.028 44 HE2 PHE 6 HE2 PHE 6 -1.340 -13.089 -0.545 45 HZ PHE 6 HZ PHE 6 -3.687 -12.386 -0.522 46 H VAL 7 H VAL 7 -1.182 -7.266 -4.378 47 HA VAL 7 HA VAL 7 -3.156 -9.246 -4.772 48 HB VAL 7 HB VAL 7 -2.775 -6.549 -6.087 49 1HG1 VAL 7 1HG1 VAL 7 -4.737 -6.830 -7.128 50 2HG1 VAL 7 2HG1 VAL 7 -4.598 -8.557 -6.718 51 3HG1 VAL 7 3HG1 VAL 7 -5.515 -7.461 -5.656 52 1HG2 VAL 7 1HG2 VAL 7 -3.181 -5.656 -4.084 53 2HG2 VAL 7 2HG2 VAL 7 -4.781 -6.434 -4.104 54 3HG2 VAL 7 3HG2 VAL 7 -3.396 -7.267 -3.360 55 H GLY 8 H GLY 8 -0.226 -8.337 -6.459 56 1HA GLY 8 1HA GLY 8 -0.951 -9.185 -9.063 57 2HA GLY 8 2HA GLY 8 0.667 -8.975 -8.425 58 H LEU 9 H LEU 9 -0.282 -10.898 -6.086 59 HA LEU 9 HA LEU 9 0.758 -13.243 -7.346 60 1HB LEU 9 1HB LEU 9 -0.065 -12.453 -4.579 61 2HB LEU 9 2HB LEU 9 0.148 -14.149 -4.962 62 HG LEU 9 HG LEU 9 2.482 -13.481 -5.833 63 1HD1 LEU 9 1HD1 LEU 9 3.085 -11.374 -4.165 64 2HD1 LEU 9 2HD1 LEU 9 2.856 -11.283 -5.928 65 3HD1 LEU 9 3HD1 LEU 9 1.502 -10.909 -4.835 66 1HD2 LEU 9 1HD2 LEU 9 1.837 -14.688 -3.660 67 2HD2 LEU 9 2HD2 LEU 9 3.447 -13.936 -3.753 68 3HD2 LEU 9 3HD2 LEU 9 2.138 -13.128 -2.859 69 H MET 10 H MET 10 -2.388 -11.831 -6.799 70 HA MET 10 HA MET 10 -3.728 -14.354 -6.931 71 1HB MET 10 1HB MET 10 -4.503 -11.423 -6.729 72 2HB MET 10 2HB MET 10 -5.732 -12.569 -7.226 73 1HG MET 10 1HG MET 10 -4.484 -13.807 -5.006 74 2HG MET 10 2HG MET 10 -4.591 -12.117 -4.555 75 1HE MET 10 1HE MET 10 -7.470 -11.495 -3.255 76 2HE MET 10 2HE MET 10 -7.262 -13.121 -2.562 77 3HE MET 10 3HE MET 10 -5.837 -12.114 -2.910
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