NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
2639 | 1cb3 | 4483 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 0 1H ACE 14 -0.704 -9.006 4.033 2 2H ACE 0 2H ACE 14 -1.145 -9.299 2.350 3 3H ACE 0 3H ACE 14 -2.386 -9.323 3.603 4 H ILE 1 H ILE 1 0.232 -7.023 2.739 5 HA ILE 1 HA ILE 1 -0.994 -4.672 3.550 6 HB ILE 1 HB ILE 1 0.958 -5.487 1.473 7 1HG1 ILE 1 1HG1 ILE 1 2.235 -3.638 2.680 8 2HG1 ILE 1 2HG1 ILE 1 0.846 -3.517 3.762 9 1HG2 ILE 1 1HG2 ILE 1 -0.740 -3.094 1.160 10 2HG2 ILE 1 2HG2 ILE 1 0.987 -2.749 1.146 11 3HG2 ILE 1 3HG2 ILE 1 0.306 -3.886 -0.014 12 1HD1 ILE 1 1HD1 ILE 1 2.229 -6.150 3.233 13 2HD1 ILE 1 2HD1 ILE 1 2.755 -5.061 4.517 14 3HD1 ILE 1 3HD1 ILE 1 1.129 -5.742 4.549 15 H ASP 2 H ASP 2 -0.917 -5.288 0.083 16 HA ASP 2 HA ASP 2 -2.559 -5.001 -1.584 17 1HB ASP 2 1HB ASP 2 -3.564 -6.670 0.246 18 2HB ASP 2 2HB ASP 2 -4.679 -5.328 0.504 19 H TYR 3 H TYR 3 -4.231 -3.704 1.287 20 HA TYR 3 HA TYR 3 -5.045 -1.339 -0.175 21 1HB TYR 3 1HB TYR 3 -6.212 -0.815 1.874 22 2HB TYR 3 2HB TYR 3 -6.352 -2.544 1.585 23 HD1 TYR 3 HD1 TYR 3 -5.070 -4.159 2.936 24 HD2 TYR 3 HD2 TYR 3 -4.894 0.062 3.695 25 HE1 TYR 3 HE1 TYR 3 -4.058 -4.597 5.158 26 HE2 TYR 3 HE2 TYR 3 -3.882 -0.374 5.912 27 HH TYR 3 HH TYR 3 -2.828 -1.986 7.162 28 H TRP 4 H TRP 4 -2.864 -1.740 2.665 29 HA TRP 4 HA TRP 4 -1.884 0.536 3.496 30 1HB TRP 4 1HB TRP 4 -0.274 -1.577 2.067 31 2HB TRP 4 2HB TRP 4 0.493 -0.270 2.948 32 HD1 TRP 4 HD1 TRP 4 -2.152 -3.025 3.637 33 HE1 TRP 4 HE1 TRP 4 -1.841 -3.829 6.056 34 HE3 TRP 4 HE3 TRP 4 1.602 0.072 5.106 35 HZ2 TRP 4 HZ2 TRP 4 -0.211 -3.243 8.322 36 HZ3 TRP 4 HZ3 TRP 4 2.529 -0.065 7.403 37 HH2 TRP 4 HH2 TRP 4 1.626 -1.722 9.014 38 H LEU 5 H LEU 5 -0.929 -0.486 0.221 39 HA LEU 5 HA LEU 5 0.494 1.593 -0.796 40 1HB LEU 5 1HB LEU 5 -0.009 -0.161 -2.240 41 2HB LEU 5 2HB LEU 5 -1.718 -0.149 -1.819 42 HG LEU 5 HG LEU 5 -1.891 2.077 -3.029 43 1HD1 LEU 5 1HD1 LEU 5 0.548 2.583 -2.961 44 2HD1 LEU 5 2HD1 LEU 5 0.836 1.236 -4.061 45 3HD1 LEU 5 3HD1 LEU 5 -0.097 2.631 -4.602 46 1HD2 LEU 5 1HD2 LEU 5 -1.276 -0.573 -4.279 47 2HD2 LEU 5 2HD2 LEU 5 -2.784 0.342 -4.281 48 3HD2 LEU 5 3HD2 LEU 5 -1.460 0.823 -5.341 49 H ALA 6 H ALA 6 -3.107 1.628 -0.758 50 HA ALA 6 HA ALA 6 -3.103 4.519 -1.387 51 1HB ALA 6 1HB ALA 6 -5.048 2.250 -1.245 52 2HB ALA 6 2HB ALA 6 -5.681 3.893 -1.129 53 3HB ALA 6 3HB ALA 6 -4.766 3.399 -2.553 54 H HIS 7 H HIS 7 -2.600 2.916 1.427 55 HA HIS 7 HA HIS 7 -4.211 4.888 3.021 56 1HB HIS 7 1HB HIS 7 -3.292 2.134 3.889 57 2HB HIS 7 2HB HIS 7 -4.510 3.150 4.655 58 HD1 HIS 7 HD1 HIS 7 -6.697 1.978 4.283 59 HD2 HIS 7 HD2 HIS 7 -4.360 1.981 0.841 60 HE1 HIS 7 HE1 HIS 7 -8.085 0.897 2.454 61 HE2 HIS 7 HE2 HIS 7 -6.679 0.920 0.355 62 H LYS 8 H LYS 8 -1.436 2.679 3.569 63 HA LYS 8 HA LYS 8 0.665 3.095 4.565 64 1HB LYS 8 1HB LYS 8 0.036 5.920 3.650 65 2HB LYS 8 2HB LYS 8 1.636 5.245 3.956 66 1HG LYS 8 1HG LYS 8 -0.240 4.031 1.926 67 2HG LYS 8 2HG LYS 8 0.874 5.331 1.503 68 1HD LYS 8 1HD LYS 8 2.018 3.029 3.004 69 2HD LYS 8 2HD LYS 8 1.563 2.734 1.326 70 1HE LYS 8 1HE LYS 8 3.016 5.272 1.734 71 2HE LYS 8 2HE LYS 8 3.969 3.817 2.086 72 1HZ LYS 8 1HZ LYS 8 2.246 3.706 -0.256 73 2HZ LYS 8 2HZ LYS 8 3.600 4.724 -0.381 74 3HZ LYS 8 3HZ LYS 8 3.803 3.074 -0.028 75 H ALA 9 H ALA 9 1.482 3.787 6.602 76 HA ALA 9 HA ALA 9 -0.395 4.388 8.660 77 1HB ALA 9 1HB ALA 9 2.043 3.396 8.624 78 2HB ALA 9 2HB ALA 9 2.528 5.080 8.820 79 3HB ALA 9 3HB ALA 9 1.505 4.310 10.033 80 H LEU 10 H LEU 10 1.466 6.448 6.528 81 HA LEU 10 HA LEU 10 1.792 8.807 6.525 82 1HB LEU 10 1HB LEU 10 -0.255 9.742 5.863 83 2HB LEU 10 2HB LEU 10 -0.508 8.023 5.580 84 HG LEU 10 HG LEU 10 -1.241 8.553 8.287 85 1HD1 LEU 10 1HD1 LEU 10 -1.492 10.893 6.827 86 2HD1 LEU 10 2HD1 LEU 10 -3.098 10.173 6.710 87 3HD1 LEU 10 3HD1 LEU 10 -2.390 10.499 8.292 88 1HD2 LEU 10 1HD2 LEU 10 -2.270 7.350 5.871 89 2HD2 LEU 10 2HD2 LEU 10 -2.690 6.994 7.546 90 3HD2 LEU 10 3HD2 LEU 10 -3.543 8.268 6.675 91 H ALA 11 H ALA 11 0.099 10.768 7.801 92 HA ALA 11 HA ALA 11 -0.222 10.512 10.593 93 1HB ALA 11 1HB ALA 11 2.578 10.984 9.608 94 2HB ALA 11 2HB ALA 11 2.076 11.697 11.141 95 3HB ALA 11 3HB ALA 11 2.024 9.948 10.923 96 1HN NH2 12 1HN NH2 13 -1.394 12.076 8.446 97 2HN NH2 12 2HN NH2 13 -1.187 13.719 8.817 Start of MODEL 2 1 1H ACE 0 1H ACE 14 -0.508 -9.093 3.028 2 2H ACE 0 2H ACE 14 -2.247 -9.377 2.950 3 3H ACE 0 3H ACE 14 -1.482 -9.013 4.496 4 H ILE 1 H ILE 1 0.225 -6.989 2.840 5 HA ILE 1 HA ILE 1 -1.010 -4.619 3.598 6 HB ILE 1 HB ILE 1 0.937 -5.466 1.517 7 1HG1 ILE 1 1HG1 ILE 1 0.868 -3.531 3.844 8 2HG1 ILE 1 2HG1 ILE 1 1.736 -5.065 3.743 9 1HG2 ILE 1 1HG2 ILE 1 -0.752 -3.075 1.233 10 2HG2 ILE 1 2HG2 ILE 1 0.966 -2.698 1.252 11 3HG2 ILE 1 3HG2 ILE 1 0.326 -3.825 0.062 12 1HD1 ILE 1 1HD1 ILE 1 3.039 -4.056 1.803 13 2HD1 ILE 1 2HD1 ILE 1 2.319 -2.506 2.240 14 3HD1 ILE 1 3HD1 ILE 1 3.363 -3.347 3.385 15 H ASP 2 H ASP 2 -0.892 -5.241 0.138 16 HA ASP 2 HA ASP 2 -2.531 -4.995 -1.543 17 1HB ASP 2 1HB ASP 2 -3.545 -6.753 0.012 18 2HB ASP 2 2HB ASP 2 -4.471 -5.440 0.740 19 H TYR 3 H TYR 3 -4.195 -3.682 1.326 20 HA TYR 3 HA TYR 3 -5.047 -1.338 -0.150 21 1HB TYR 3 1HB TYR 3 -6.204 -0.809 1.897 22 2HB TYR 3 2HB TYR 3 -6.311 -2.548 1.645 23 HD1 TYR 3 HD1 TYR 3 -4.974 -4.106 3.013 24 HD2 TYR 3 HD2 TYR 3 -4.896 0.132 3.691 25 HE1 TYR 3 HE1 TYR 3 -3.935 -4.478 5.235 26 HE2 TYR 3 HE2 TYR 3 -3.861 -0.237 5.911 27 HH TYR 3 HH TYR 3 -3.852 -3.139 7.467 28 H TRP 4 H TRP 4 -2.838 -1.678 2.673 29 HA TRP 4 HA TRP 4 -1.866 0.613 3.464 30 1HB TRP 4 1HB TRP 4 -0.256 -1.503 2.043 31 2HB TRP 4 2HB TRP 4 0.509 -0.184 2.905 32 HD1 TRP 4 HD1 TRP 4 -2.126 -2.939 3.662 33 HE1 TRP 4 HE1 TRP 4 -1.772 -3.719 6.084 34 HE3 TRP 4 HE3 TRP 4 1.659 0.163 5.027 35 HZ2 TRP 4 HZ2 TRP 4 -0.098 -3.110 8.314 36 HZ3 TRP 4 HZ3 TRP 4 2.630 0.052 7.308 37 HH2 TRP 4 HH2 TRP 4 1.755 -1.585 8.954 38 H LEU 5 H LEU 5 -0.915 -0.445 0.201 39 HA LEU 5 HA LEU 5 0.479 1.638 -0.849 40 1HB LEU 5 1HB LEU 5 0.001 -0.157 -2.254 41 2HB LEU 5 2HB LEU 5 -1.712 -0.143 -1.855 42 HG LEU 5 HG LEU 5 -1.883 2.055 -3.107 43 1HD1 LEU 5 1HD1 LEU 5 0.978 1.300 -3.673 44 2HD1 LEU 5 2HD1 LEU 5 0.054 2.233 -4.850 45 3HD1 LEU 5 3HD1 LEU 5 0.319 2.874 -3.228 46 1HD2 LEU 5 1HD2 LEU 5 -0.984 -0.457 -4.551 47 2HD2 LEU 5 2HD2 LEU 5 -2.638 -0.009 -4.137 48 3HD2 LEU 5 3HD2 LEU 5 -1.752 0.914 -5.352 49 H ALA 6 H ALA 6 -3.121 1.626 -0.771 50 HA ALA 6 HA ALA 6 -3.167 4.493 -1.502 51 1HB ALA 6 1HB ALA 6 -5.018 2.176 -1.343 52 2HB ALA 6 2HB ALA 6 -5.744 3.760 -1.073 53 3HB ALA 6 3HB ALA 6 -4.889 3.427 -2.580 54 H HIS 7 H HIS 7 -2.576 3.008 1.352 55 HA HIS 7 HA HIS 7 -4.192 4.999 2.914 56 1HB HIS 7 1HB HIS 7 -3.186 2.298 3.851 57 2HB HIS 7 2HB HIS 7 -4.409 3.312 4.613 58 HD1 HIS 7 HD1 HIS 7 -6.573 2.069 4.339 59 HD2 HIS 7 HD2 HIS 7 -4.331 2.026 0.833 60 HE1 HIS 7 HE1 HIS 7 -7.986 0.908 2.577 61 HE2 HIS 7 HE2 HIS 7 -6.637 0.903 0.441 62 H LYS 8 H LYS 8 -1.383 5.153 1.759 63 HA LYS 8 HA LYS 8 0.164 5.374 4.317 64 1HB LYS 8 1HB LYS 8 1.068 5.175 1.424 65 2HB LYS 8 2HB LYS 8 2.125 5.160 2.837 66 1HG LYS 8 1HG LYS 8 -0.021 3.189 3.045 67 2HG LYS 8 2HG LYS 8 0.996 2.923 1.629 68 1HD LYS 8 1HD LYS 8 1.926 3.179 4.502 69 2HD LYS 8 2HD LYS 8 1.966 1.724 3.506 70 1HE LYS 8 1HE LYS 8 4.018 2.330 2.764 71 2HE LYS 8 2HE LYS 8 3.304 3.791 2.053 72 1HZ LYS 8 1HZ LYS 8 3.965 3.531 4.934 73 2HZ LYS 8 2HZ LYS 8 5.020 4.224 3.802 74 3HZ LYS 8 3HZ LYS 8 3.508 4.940 4.102 75 H ALA 9 H ALA 9 2.170 7.035 2.871 76 HA ALA 9 HA ALA 9 1.518 9.616 3.631 77 1HB ALA 9 1HB ALA 9 3.655 8.589 2.603 78 2HB ALA 9 2HB ALA 9 2.944 8.989 1.040 79 3HB ALA 9 3HB ALA 9 3.303 10.269 2.199 80 H LEU 10 H LEU 10 0.308 7.864 0.843 81 HA LEU 10 HA LEU 10 -0.607 9.976 -0.801 82 1HB LEU 10 1HB LEU 10 -0.640 7.290 -0.872 83 2HB LEU 10 2HB LEU 10 -2.312 7.561 -0.379 84 HG LEU 10 HG LEU 10 -2.128 7.475 -2.837 85 1HD1 LEU 10 1HD1 LEU 10 -3.735 9.043 -1.605 86 2HD1 LEU 10 2HD1 LEU 10 -2.605 10.340 -1.993 87 3HD1 LEU 10 3HD1 LEU 10 -3.397 9.444 -3.290 88 1HD2 LEU 10 1HD2 LEU 10 0.293 8.679 -2.491 89 2HD2 LEU 10 2HD2 LEU 10 -0.574 8.657 -4.027 90 3HD2 LEU 10 3HD2 LEU 10 -0.690 10.063 -2.970 91 H ALA 11 H ALA 11 -1.925 8.691 2.208 92 HA ALA 11 HA ALA 11 -4.345 10.412 1.944 93 1HB ALA 11 1HB ALA 11 -4.356 7.936 2.594 94 2HB ALA 11 2HB ALA 11 -3.615 8.431 4.115 95 3HB ALA 11 3HB ALA 11 -5.223 9.015 3.688 96 1HN NH2 12 1HN NH2 13 -2.221 12.105 2.282 97 2HN NH2 12 2HN NH2 13 -2.095 12.649 3.885 Start of MODEL 3 1 1H ACE 0 1H ACE 14 -2.336 -9.326 3.446 2 2H ACE 0 2H ACE 14 -0.689 -9.001 3.991 3 3H ACE 0 3H ACE 14 -1.022 -9.225 2.274 4 H ILE 1 H ILE 1 0.248 -6.977 2.599 5 HA ILE 1 HA ILE 1 -1.024 -4.667 3.538 6 HB ILE 1 HB ILE 1 0.999 -5.372 1.495 7 1HG1 ILE 1 1HG1 ILE 1 2.219 -3.557 2.805 8 2HG1 ILE 1 2HG1 ILE 1 0.797 -3.494 3.852 9 1HG2 ILE 1 1HG2 ILE 1 -0.724 -3.000 1.208 10 2HG2 ILE 1 2HG2 ILE 1 0.994 -2.617 1.283 11 3HG2 ILE 1 3HG2 ILE 1 0.391 -3.722 0.049 12 1HD1 ILE 1 1HD1 ILE 1 2.296 -6.058 3.270 13 2HD1 ILE 1 2HD1 ILE 1 2.660 -5.027 4.653 14 3HD1 ILE 1 3HD1 ILE 1 1.073 -5.783 4.511 15 H ASP 2 H ASP 2 -0.831 -5.120 0.052 16 HA ASP 2 HA ASP 2 -2.406 -4.752 -1.657 17 1HB ASP 2 1HB ASP 2 -3.563 -6.336 0.408 18 2HB ASP 2 2HB ASP 2 -4.801 -5.201 -0.129 19 H TYR 3 H TYR 3 -4.199 -3.689 1.244 20 HA TYR 3 HA TYR 3 -5.069 -1.289 -0.123 21 1HB TYR 3 1HB TYR 3 -6.301 -0.892 1.898 22 2HB TYR 3 2HB TYR 3 -6.336 -2.627 1.598 23 HD1 TYR 3 HD1 TYR 3 -4.956 -4.169 2.945 24 HD2 TYR 3 HD2 TYR 3 -5.086 0.046 3.751 25 HE1 TYR 3 HE1 TYR 3 -3.953 -4.562 5.179 26 HE2 TYR 3 HE2 TYR 3 -4.088 -0.346 5.983 27 HH TYR 3 HH TYR 3 -3.594 -1.932 7.515 28 H TRP 4 H TRP 4 -2.870 -1.776 2.698 29 HA TRP 4 HA TRP 4 -1.959 0.570 3.553 30 1HB TRP 4 1HB TRP 4 -0.259 -1.532 2.199 31 2HB TRP 4 2HB TRP 4 0.426 -0.230 3.143 32 HD1 TRP 4 HD1 TRP 4 -2.188 -3.059 3.662 33 HE1 TRP 4 HE1 TRP 4 -1.930 -3.928 6.063 34 HE3 TRP 4 HE3 TRP 4 1.464 0.060 5.325 35 HZ2 TRP 4 HZ2 TRP 4 -0.377 -3.383 8.388 36 HZ3 TRP 4 HZ3 TRP 4 2.330 -0.131 7.643 37 HH2 TRP 4 HH2 TRP 4 1.414 -1.851 9.178 38 H LEU 5 H LEU 5 -1.059 -0.599 0.328 39 HA LEU 5 HA LEU 5 0.436 1.384 -0.795 40 1HB LEU 5 1HB LEU 5 -0.740 -0.767 -1.698 41 2HB LEU 5 2HB LEU 5 -2.030 0.322 -2.183 42 HG LEU 5 HG LEU 5 -0.751 0.373 -4.104 43 1HD1 LEU 5 1HD1 LEU 5 -0.785 2.687 -3.168 44 2HD1 LEU 5 2HD1 LEU 5 0.779 2.374 -2.415 45 3HD1 LEU 5 3HD1 LEU 5 0.633 2.381 -4.172 46 1HD2 LEU 5 1HD2 LEU 5 1.454 -0.348 -2.222 47 2HD2 LEU 5 2HD2 LEU 5 0.976 -1.111 -3.739 48 3HD2 LEU 5 3HD2 LEU 5 1.893 0.395 -3.761 49 H ALA 6 H ALA 6 -3.155 1.508 -0.661 50 HA ALA 6 HA ALA 6 -3.133 4.356 -1.466 51 1HB ALA 6 1HB ALA 6 -5.335 2.382 -0.778 52 2HB ALA 6 2HB ALA 6 -5.590 3.977 -1.487 53 3HB ALA 6 3HB ALA 6 -4.736 2.733 -2.400 54 H HIS 7 H HIS 7 -2.687 2.809 1.445 55 HA HIS 7 HA HIS 7 -4.193 4.917 2.958 56 1HB HIS 7 1HB HIS 7 -3.263 2.206 3.944 57 2HB HIS 7 2HB HIS 7 -4.461 3.264 4.684 58 HD1 HIS 7 HD1 HIS 7 -6.609 1.954 4.456 59 HD2 HIS 7 HD2 HIS 7 -4.464 2.015 0.892 60 HE1 HIS 7 HE1 HIS 7 -8.051 0.818 2.702 61 HE2 HIS 7 HE2 HIS 7 -6.762 0.876 0.538 62 H LYS 8 H LYS 8 -1.226 2.899 3.108 63 HA LYS 8 HA LYS 8 0.813 3.310 4.235 64 1HB LYS 8 1HB LYS 8 0.118 6.027 3.068 65 2HB LYS 8 2HB LYS 8 1.740 5.474 3.491 66 1HG LYS 8 1HG LYS 8 0.213 3.677 1.702 67 2HG LYS 8 2HG LYS 8 0.681 5.226 1.002 68 1HD LYS 8 1HD LYS 8 2.529 3.831 0.544 69 2HD LYS 8 2HD LYS 8 3.028 4.725 1.979 70 1HE LYS 8 1HE LYS 8 2.577 2.868 3.419 71 2HE LYS 8 2HE LYS 8 1.686 2.010 2.145 72 1HZ LYS 8 1HZ LYS 8 3.784 2.138 0.804 73 2HZ LYS 8 2HZ LYS 8 4.583 2.651 2.213 74 3HZ LYS 8 3HZ LYS 8 3.863 1.113 2.153 75 H ALA 9 H ALA 9 1.371 6.135 5.173 76 HA ALA 9 HA ALA 9 0.937 5.917 7.915 77 1HB ALA 9 1HB ALA 9 2.021 7.731 6.161 78 2HB ALA 9 2HB ALA 9 0.653 8.639 6.804 79 3HB ALA 9 3HB ALA 9 1.878 7.998 7.898 80 H LEU 10 H LEU 10 -1.316 7.054 5.439 81 HA LEU 10 HA LEU 10 -3.617 7.574 5.573 82 1HB LEU 10 1HB LEU 10 -3.781 5.325 6.394 83 2HB LEU 10 2HB LEU 10 -3.137 5.787 7.970 84 HG LEU 10 HG LEU 10 -5.565 7.249 7.100 85 1HD1 LEU 10 1HD1 LEU 10 -5.763 4.699 6.470 86 2HD1 LEU 10 2HD1 LEU 10 -5.941 4.482 8.211 87 3HD1 LEU 10 3HD1 LEU 10 -7.085 5.492 7.327 88 1HD2 LEU 10 1HD2 LEU 10 -4.098 6.774 9.462 89 2HD2 LEU 10 2HD2 LEU 10 -5.621 7.651 9.319 90 3HD2 LEU 10 3HD2 LEU 10 -5.628 5.924 9.678 91 H ALA 11 H ALA 11 -4.019 9.718 6.008 92 HA ALA 11 HA ALA 11 -3.414 10.773 8.737 93 1HB ALA 11 1HB ALA 11 -3.624 11.842 5.954 94 2HB ALA 11 2HB ALA 11 -4.016 12.941 7.277 95 3HB ALA 11 3HB ALA 11 -2.422 12.189 7.199 96 1HN NH2 12 1HN NH2 13 -5.245 12.903 8.827 97 2HN NH2 12 2HN NH2 13 -6.833 12.307 8.873 Start of MODEL 4 1 1H ACE 0 1H ACE 14 -0.343 -9.209 2.916 2 2H ACE 0 2H ACE 14 -1.994 -9.577 2.416 3 3H ACE 0 3H ACE 14 -1.629 -9.308 4.121 4 H ILE 1 H ILE 1 0.266 -7.093 2.772 5 HA ILE 1 HA ILE 1 -1.103 -4.817 3.545 6 HB ILE 1 HB ILE 1 0.998 -5.489 1.551 7 1HG1 ILE 1 1HG1 ILE 1 0.689 -3.664 3.948 8 2HG1 ILE 1 2HG1 ILE 1 1.646 -5.143 3.831 9 1HG2 ILE 1 1HG2 ILE 1 -0.776 -3.152 1.259 10 2HG2 ILE 1 2HG2 ILE 1 0.923 -2.718 1.380 11 3HG2 ILE 1 3HG2 ILE 1 0.387 -3.825 0.120 12 1HD1 ILE 1 1HD1 ILE 1 3.022 -3.988 2.047 13 2HD1 ILE 1 2HD1 ILE 1 2.169 -2.499 2.456 14 3HD1 ILE 1 3HD1 ILE 1 3.176 -3.298 3.664 15 H ASP 2 H ASP 2 -0.780 -5.285 0.072 16 HA ASP 2 HA ASP 2 -2.340 -5.023 -1.680 17 1HB ASP 2 1HB ASP 2 -3.542 -6.499 0.448 18 2HB ASP 2 2HB ASP 2 -4.762 -5.398 -0.190 19 H TYR 3 H TYR 3 -4.206 -3.867 1.137 20 HA TYR 3 HA TYR 3 -5.026 -1.495 -0.316 21 1HB TYR 3 1HB TYR 3 -6.275 -1.016 1.721 22 2HB TYR 3 2HB TYR 3 -6.427 -2.721 1.315 23 HD1 TYR 3 HD1 TYR 3 -5.218 -4.441 2.618 24 HD2 TYR 3 HD2 TYR 3 -5.069 -0.283 3.679 25 HE1 TYR 3 HE1 TYR 3 -4.344 -5.040 4.860 26 HE2 TYR 3 HE2 TYR 3 -4.201 -0.882 5.919 27 HH TYR 3 HH TYR 3 -4.406 -3.858 7.227 28 H TRP 4 H TRP 4 -3.039 -1.846 2.665 29 HA TRP 4 HA TRP 4 -2.154 0.413 3.582 30 1HB TRP 4 1HB TRP 4 -0.411 -1.605 2.178 31 2HB TRP 4 2HB TRP 4 0.265 -0.312 3.150 32 HD1 TRP 4 HD1 TRP 4 -2.319 -3.180 3.578 33 HE1 TRP 4 HE1 TRP 4 -2.123 -4.057 5.987 34 HE3 TRP 4 HE3 TRP 4 1.203 0.008 5.384 35 HZ2 TRP 4 HZ2 TRP 4 -0.668 -3.482 8.372 36 HZ3 TRP 4 HZ3 TRP 4 1.988 -0.167 7.732 37 HH2 TRP 4 HH2 TRP 4 1.053 -1.913 9.228 38 H LEU 5 H LEU 5 -0.930 -0.487 0.368 39 HA LEU 5 HA LEU 5 0.477 1.632 -0.532 40 1HB LEU 5 1HB LEU 5 0.077 -0.074 -2.054 41 2HB LEU 5 2HB LEU 5 -1.646 -0.120 -1.701 42 HG LEU 5 HG LEU 5 -1.846 2.124 -2.860 43 1HD1 LEU 5 1HD1 LEU 5 0.854 2.230 -2.644 44 2HD1 LEU 5 2HD1 LEU 5 0.708 1.575 -4.275 45 3HD1 LEU 5 3HD1 LEU 5 -0.046 3.118 -3.874 46 1HD2 LEU 5 1HD2 LEU 5 -1.975 -0.396 -3.841 47 2HD2 LEU 5 2HD2 LEU 5 -2.284 1.031 -4.829 48 3HD2 LEU 5 3HD2 LEU 5 -0.700 0.257 -4.870 49 H ALA 6 H ALA 6 -3.124 1.651 -0.568 50 HA ALA 6 HA ALA 6 -3.120 4.530 -1.245 51 1HB ALA 6 1HB ALA 6 -5.168 2.336 -0.943 52 2HB ALA 6 2HB ALA 6 -5.657 4.017 -1.163 53 3HB ALA 6 3HB ALA 6 -4.699 3.207 -2.404 54 H HIS 7 H HIS 7 -2.300 3.427 1.561 55 HA HIS 7 HA HIS 7 -4.202 5.178 3.091 56 1HB HIS 7 1HB HIS 7 -2.863 2.678 4.154 57 2HB HIS 7 2HB HIS 7 -4.221 3.557 4.854 58 HD1 HIS 7 HD1 HIS 7 -6.309 2.206 4.535 59 HD2 HIS 7 HD2 HIS 7 -3.796 1.971 1.228 60 HE1 HIS 7 HE1 HIS 7 -7.503 0.761 2.819 61 HE2 HIS 7 HE2 HIS 7 -5.983 0.624 0.801 62 H LYS 8 H LYS 8 -2.397 4.331 5.474 63 HA LYS 8 HA LYS 8 -0.458 5.129 6.544 64 1HB LYS 8 1HB LYS 8 0.489 5.918 3.782 65 2HB LYS 8 2HB LYS 8 1.456 5.401 5.162 66 1HG LYS 8 1HG LYS 8 -0.125 3.222 4.868 67 2HG LYS 8 2HG LYS 8 -0.044 3.768 3.192 68 1HD LYS 8 1HD LYS 8 2.577 4.022 4.111 69 2HD LYS 8 2HD LYS 8 2.020 2.507 4.822 70 1HE LYS 8 1HE LYS 8 1.398 1.636 2.644 71 2HE LYS 8 2HE LYS 8 1.733 3.201 1.876 72 1HZ LYS 8 1HZ LYS 8 3.735 1.649 3.427 73 2HZ LYS 8 2HZ LYS 8 3.612 1.600 1.736 74 3HZ LYS 8 3HZ LYS 8 4.013 3.056 2.515 75 H ALA 9 H ALA 9 1.040 7.429 5.307 76 HA ALA 9 HA ALA 9 -0.190 9.604 6.623 77 1HB ALA 9 1HB ALA 9 2.161 9.478 5.865 78 2HB ALA 9 2HB ALA 9 1.624 9.564 4.188 79 3HB ALA 9 3HB ALA 9 1.388 10.944 5.262 80 H LEU 10 H LEU 10 -0.419 11.688 4.789 81 HA LEU 10 HA LEU 10 -2.023 12.705 3.383 82 1HB LEU 10 1HB LEU 10 -0.795 11.190 1.826 83 2HB LEU 10 2HB LEU 10 -1.966 9.918 2.180 84 HG LEU 10 HG LEU 10 -3.474 12.220 1.522 85 1HD1 LEU 10 1HD1 LEU 10 -0.904 12.280 0.256 86 2HD1 LEU 10 2HD1 LEU 10 -2.118 11.907 -0.968 87 3HD1 LEU 10 3HD1 LEU 10 -2.269 13.368 0.008 88 1HD2 LEU 10 1HD2 LEU 10 -3.887 9.728 1.107 89 2HD2 LEU 10 2HD2 LEU 10 -4.334 10.812 -0.210 90 3HD2 LEU 10 3HD2 LEU 10 -2.835 9.888 -0.300 91 H ALA 11 H ALA 11 -3.843 13.062 4.680 92 HA ALA 11 HA ALA 11 -5.923 12.611 5.734 93 1HB ALA 11 1HB ALA 11 -5.849 11.974 2.920 94 2HB ALA 11 2HB ALA 11 -6.999 10.912 3.732 95 3HB ALA 11 3HB ALA 11 -7.177 12.662 3.856 96 1HN NH2 12 1HN NH2 13 -4.296 10.990 7.119 97 2HN NH2 12 2HN NH2 13 -4.862 9.391 7.206 Start of MODEL 5 1 1H ACE 0 1H ACE 14 -0.334 -9.144 3.465 2 2H ACE 0 2H ACE 14 -1.336 -9.496 2.057 3 3H ACE 0 3H ACE 14 -2.054 -9.475 3.668 4 H ILE 1 H ILE 1 0.309 -7.067 2.737 5 HA ILE 1 HA ILE 1 -1.104 -4.827 3.531 6 HB ILE 1 HB ILE 1 1.031 -5.444 1.565 7 1HG1 ILE 1 1HG1 ILE 1 0.637 -3.618 3.946 8 2HG1 ILE 1 2HG1 ILE 1 1.635 -5.070 3.850 9 1HG2 ILE 1 1HG2 ILE 1 -0.784 -3.139 1.236 10 2HG2 ILE 1 2HG2 ILE 1 0.911 -2.684 1.357 11 3HG2 ILE 1 3HG2 ILE 1 0.390 -3.810 0.109 12 1HD1 ILE 1 1HD1 ILE 1 2.558 -3.403 1.788 13 2HD1 ILE 1 2HD1 ILE 1 2.314 -2.338 3.173 14 3HD1 ILE 1 3HD1 ILE 1 3.370 -3.744 3.317 15 H ASP 2 H ASP 2 -0.765 -5.275 0.052 16 HA ASP 2 HA ASP 2 -2.319 -5.015 -1.704 17 1HB ASP 2 1HB ASP 2 -3.331 -6.863 -0.189 18 2HB ASP 2 2HB ASP 2 -4.425 -5.601 0.380 19 H TYR 3 H TYR 3 -4.211 -3.895 1.114 20 HA TYR 3 HA TYR 3 -5.044 -1.522 -0.333 21 1HB TYR 3 1HB TYR 3 -6.297 -1.053 1.715 22 2HB TYR 3 2HB TYR 3 -6.465 -2.746 1.270 23 HD1 TYR 3 HD1 TYR 3 -5.275 -4.508 2.545 24 HD2 TYR 3 HD2 TYR 3 -5.112 -0.374 3.700 25 HE1 TYR 3 HE1 TYR 3 -4.436 -5.162 4.785 26 HE2 TYR 3 HE2 TYR 3 -4.272 -1.029 5.936 27 HH TYR 3 HH TYR 3 -3.867 -2.727 7.317 28 H TRP 4 H TRP 4 -3.080 -1.874 2.662 29 HA TRP 4 HA TRP 4 -2.212 0.402 3.578 30 1HB TRP 4 1HB TRP 4 -0.440 -1.624 2.218 31 2HB TRP 4 2HB TRP 4 0.207 -0.331 3.209 32 HD1 TRP 4 HD1 TRP 4 -2.362 -3.221 3.566 33 HE1 TRP 4 HE1 TRP 4 -2.213 -4.105 5.975 34 HE3 TRP 4 HE3 TRP 4 1.078 0.003 5.473 35 HZ2 TRP 4 HZ2 TRP 4 -0.830 -3.521 8.397 36 HZ3 TRP 4 HZ3 TRP 4 1.801 -0.172 7.841 37 HH2 TRP 4 HH2 TRP 4 0.850 -1.935 9.306 38 H LEU 5 H LEU 5 -0.971 -0.542 0.381 39 HA LEU 5 HA LEU 5 0.470 1.585 -0.492 40 1HB LEU 5 1HB LEU 5 0.056 -0.272 -1.899 41 2HB LEU 5 2HB LEU 5 -1.690 -0.073 -1.788 42 HG LEU 5 HG LEU 5 -1.338 2.184 -2.970 43 1HD1 LEU 5 1HD1 LEU 5 1.372 1.326 -2.680 44 2HD1 LEU 5 2HD1 LEU 5 0.988 1.326 -4.403 45 3HD1 LEU 5 3HD1 LEU 5 0.775 2.796 -3.452 46 1HD2 LEU 5 1HD2 LEU 5 -1.779 -0.407 -3.882 47 2HD2 LEU 5 2HD2 LEU 5 -2.015 1.067 -4.821 48 3HD2 LEU 5 3HD2 LEU 5 -0.493 0.184 -4.934 49 H ALA 6 H ALA 6 -3.122 1.558 -0.441 50 HA ALA 6 HA ALA 6 -3.196 4.380 -1.323 51 1HB ALA 6 1HB ALA 6 -4.881 2.048 -1.326 52 2HB ALA 6 2HB ALA 6 -5.748 3.390 -0.579 53 3HB ALA 6 3HB ALA 6 -5.096 3.560 -2.210 54 H HIS 7 H HIS 7 -2.226 3.452 1.508 55 HA HIS 7 HA HIS 7 -3.988 5.364 3.005 56 1HB HIS 7 1HB HIS 7 -2.786 2.903 4.277 57 2HB HIS 7 2HB HIS 7 -4.177 3.845 4.809 58 HD1 HIS 7 HD1 HIS 7 -6.266 2.493 4.476 59 HD2 HIS 7 HD2 HIS 7 -3.536 1.907 1.395 60 HE1 HIS 7 HE1 HIS 7 -7.356 0.884 2.835 61 HE2 HIS 7 HE2 HIS 7 -5.703 0.536 0.953 62 H LYS 8 H LYS 8 -1.054 3.443 3.749 63 HA LYS 8 HA LYS 8 1.007 4.133 4.656 64 1HB LYS 8 1HB LYS 8 0.233 6.331 2.723 65 2HB LYS 8 2HB LYS 8 1.821 6.244 3.482 66 1HG LYS 8 1HG LYS 8 0.849 3.741 2.222 67 2HG LYS 8 2HG LYS 8 1.257 5.055 1.119 68 1HD LYS 8 1HD LYS 8 3.465 5.273 2.299 69 2HD LYS 8 2HD LYS 8 3.056 3.832 3.229 70 1HE LYS 8 1HE LYS 8 4.355 3.027 1.388 71 2HE LYS 8 2HE LYS 8 2.675 2.694 0.926 72 1HZ LYS 8 1HZ LYS 8 2.806 5.133 0.048 73 2HZ LYS 8 2HZ LYS 8 4.473 4.815 -0.020 74 3HZ LYS 8 3HZ LYS 8 3.390 3.852 -0.902 75 H ALA 9 H ALA 9 2.069 6.121 5.796 76 HA ALA 9 HA ALA 9 0.174 7.079 7.839 77 1HB ALA 9 1HB ALA 9 3.164 7.188 7.391 78 2HB ALA 9 2HB ALA 9 2.396 8.015 8.747 79 3HB ALA 9 3HB ALA 9 2.280 6.261 8.603 80 H LEU 10 H LEU 10 0.443 8.132 4.882 81 HA LEU 10 HA LEU 10 1.375 10.813 4.899 82 1HB LEU 10 1HB LEU 10 0.428 9.122 3.065 83 2HB LEU 10 2HB LEU 10 -1.065 10.012 3.358 84 HG LEU 10 HG LEU 10 0.011 11.177 1.585 85 1HD1 LEU 10 1HD1 LEU 10 -0.703 12.487 3.750 86 2HD1 LEU 10 2HD1 LEU 10 1.032 12.754 3.931 87 3HD1 LEU 10 3HD1 LEU 10 0.198 13.324 2.486 88 1HD2 LEU 10 1HD2 LEU 10 2.256 10.008 2.130 89 2HD2 LEU 10 2HD2 LEU 10 2.328 11.643 1.470 90 3HD2 LEU 10 3HD2 LEU 10 2.555 11.379 3.200 91 H ALA 11 H ALA 11 0.598 12.570 5.999 92 HA ALA 11 HA ALA 11 -2.202 13.189 6.261 93 1HB ALA 11 1HB ALA 11 -1.063 11.305 8.104 94 2HB ALA 11 2HB ALA 11 -1.477 12.774 8.988 95 3HB ALA 11 3HB ALA 11 -2.713 11.924 8.060 96 1HN NH2 12 1HN NH2 13 -2.478 15.291 7.397 97 2HN NH2 12 2HN NH2 13 -1.134 16.259 7.765 Start of MODEL 6 1 1H ACE 0 1H ACE 14 -0.463 -9.006 3.707 2 2H ACE 0 2H ACE 14 -1.652 -9.378 2.457 3 3H ACE 0 3H ACE 14 -2.162 -9.203 4.136 4 H ILE 1 H ILE 1 0.217 -7.021 2.802 5 HA ILE 1 HA ILE 1 -1.008 -4.653 3.574 6 HB ILE 1 HB ILE 1 0.928 -5.493 1.481 7 1HG1 ILE 1 1HG1 ILE 1 0.874 -3.569 3.817 8 2HG1 ILE 1 2HG1 ILE 1 1.733 -5.109 3.709 9 1HG2 ILE 1 1HG2 ILE 1 -0.755 -3.096 1.217 10 2HG2 ILE 1 2HG2 ILE 1 0.965 -2.725 1.235 11 3HG2 ILE 1 3HG2 ILE 1 0.318 -3.842 0.039 12 1HD1 ILE 1 1HD1 ILE 1 3.003 -4.074 1.734 13 2HD1 ILE 1 2HD1 ILE 1 2.339 -2.528 2.263 14 3HD1 ILE 1 3HD1 ILE 1 3.391 -3.450 3.338 15 H ASP 2 H ASP 2 -0.905 -5.254 0.109 16 HA ASP 2 HA ASP 2 -2.547 -4.990 -1.565 17 1HB ASP 2 1HB ASP 2 -3.552 -6.732 0.079 18 2HB ASP 2 2HB ASP 2 -4.552 -5.399 0.657 19 H TYR 3 H TYR 3 -4.194 -3.691 1.322 20 HA TYR 3 HA TYR 3 -5.049 -1.337 -0.134 21 1HB TYR 3 1HB TYR 3 -6.197 -0.822 1.921 22 2HB TYR 3 2HB TYR 3 -6.304 -2.559 1.660 23 HD1 TYR 3 HD1 TYR 3 -4.964 -4.124 3.015 24 HD2 TYR 3 HD2 TYR 3 -4.880 0.111 3.714 25 HE1 TYR 3 HE1 TYR 3 -3.918 -4.509 5.231 26 HE2 TYR 3 HE2 TYR 3 -3.834 -0.271 5.927 27 HH TYR 3 HH TYR 3 -3.031 -1.771 7.340 28 H TRP 4 H TRP 4 -2.831 -1.695 2.681 29 HA TRP 4 HA TRP 4 -1.845 0.586 3.476 30 1HB TRP 4 1HB TRP 4 -0.251 -1.527 2.033 31 2HB TRP 4 2HB TRP 4 0.524 -0.217 2.900 32 HD1 TRP 4 HD1 TRP 4 -2.117 -2.969 3.653 33 HE1 TRP 4 HE1 TRP 4 -1.752 -3.766 6.068 34 HE3 TRP 4 HE3 TRP 4 1.686 0.112 5.018 35 HZ2 TRP 4 HZ2 TRP 4 -0.064 -3.178 8.293 36 HZ3 TRP 4 HZ3 TRP 4 2.668 -0.017 7.293 37 HH2 TRP 4 HH2 TRP 4 1.797 -1.663 8.933 38 H LEU 5 H LEU 5 -0.897 -0.458 0.206 39 HA LEU 5 HA LEU 5 0.493 1.635 -0.831 40 1HB LEU 5 1HB LEU 5 0.025 -0.170 -2.232 41 2HB LEU 5 2HB LEU 5 -1.695 -0.141 -1.858 42 HG LEU 5 HG LEU 5 -1.820 2.064 -3.111 43 1HD1 LEU 5 1HD1 LEU 5 1.001 1.211 -3.810 44 2HD1 LEU 5 2HD1 LEU 5 0.082 2.365 -4.775 45 3HD1 LEU 5 3HD1 LEU 5 0.487 2.741 -3.100 46 1HD2 LEU 5 1HD2 LEU 5 -1.536 -0.652 -4.097 47 2HD2 LEU 5 2HD2 LEU 5 -2.652 0.609 -4.623 48 3HD2 LEU 5 3HD2 LEU 5 -1.035 0.513 -5.322 49 H ALA 6 H ALA 6 -3.106 1.604 -0.749 50 HA ALA 6 HA ALA 6 -3.171 4.467 -1.493 51 1HB ALA 6 1HB ALA 6 -4.687 2.665 -2.405 52 2HB ALA 6 2HB ALA 6 -5.407 2.539 -0.800 53 3HB ALA 6 3HB ALA 6 -5.548 4.041 -1.713 54 H HIS 7 H HIS 7 -2.561 2.996 1.364 55 HA HIS 7 HA HIS 7 -4.183 4.980 2.926 56 1HB HIS 7 1HB HIS 7 -3.147 2.288 3.858 57 2HB HIS 7 2HB HIS 7 -4.365 3.295 4.637 58 HD1 HIS 7 HD1 HIS 7 -6.532 2.053 4.383 59 HD2 HIS 7 HD2 HIS 7 -4.324 2.011 0.856 60 HE1 HIS 7 HE1 HIS 7 -7.962 0.895 2.634 61 HE2 HIS 7 HE2 HIS 7 -6.636 0.891 0.486 62 H LYS 8 H LYS 8 -1.150 4.461 1.826 63 HA LYS 8 HA LYS 8 0.219 5.206 4.378 64 1HB LYS 8 1HB LYS 8 1.219 4.236 1.678 65 2HB LYS 8 2HB LYS 8 2.249 4.558 3.074 66 1HG LYS 8 1HG LYS 8 -0.070 2.772 3.563 67 2HG LYS 8 2HG LYS 8 1.209 2.114 2.541 68 1HD LYS 8 1HD LYS 8 2.048 3.528 5.028 69 2HD LYS 8 2HD LYS 8 1.304 1.938 5.215 70 1HE LYS 8 1HE LYS 8 3.588 1.402 4.957 71 2HE LYS 8 2HE LYS 8 2.980 1.242 3.297 72 1HZ LYS 8 1HZ LYS 8 3.894 3.855 4.316 73 2HZ LYS 8 2HZ LYS 8 5.020 2.737 3.709 74 3HZ LYS 8 3HZ LYS 8 3.776 3.322 2.710 75 H ALA 9 H ALA 9 2.467 6.416 3.013 76 HA ALA 9 HA ALA 9 1.842 9.136 3.003 77 1HB ALA 9 1HB ALA 9 3.876 7.471 1.507 78 2HB ALA 9 2HB ALA 9 3.891 9.233 1.435 79 3HB ALA 9 3HB ALA 9 4.111 8.412 2.980 80 H LEU 10 H LEU 10 -0.146 9.578 1.898 81 HA LEU 10 HA LEU 10 0.103 10.040 -0.971 82 1HB LEU 10 1HB LEU 10 -0.753 7.504 -0.044 83 2HB LEU 10 2HB LEU 10 -2.196 8.321 -0.643 84 HG LEU 10 HG LEU 10 -0.038 8.830 -2.461 85 1HD1 LEU 10 1HD1 LEU 10 -0.184 6.086 -1.347 86 2HD1 LEU 10 2HD1 LEU 10 -0.140 6.192 -3.107 87 3HD1 LEU 10 3HD1 LEU 10 1.156 6.906 -2.148 88 1HD2 LEU 10 1HD2 LEU 10 -2.796 7.861 -2.418 89 2HD2 LEU 10 2HD2 LEU 10 -1.968 8.820 -3.645 90 3HD2 LEU 10 3HD2 LEU 10 -1.831 7.061 -3.658 91 H ALA 11 H ALA 11 -0.762 12.098 -0.848 92 HA ALA 11 HA ALA 11 -3.102 12.640 0.878 93 1HB ALA 11 1HB ALA 11 -1.341 14.323 -0.932 94 2HB ALA 11 2HB ALA 11 -2.636 14.981 0.069 95 3HB ALA 11 3HB ALA 11 -1.243 14.208 0.826 96 1HN NH2 12 1HN NH2 13 -5.122 13.546 -0.057 97 2HN NH2 12 2HN NH2 13 -5.554 13.228 -1.668 Start of MODEL 7 1 1H ACE 0 1H ACE 14 -2.066 -9.530 2.688 2 2H ACE 0 2H ACE 14 -1.884 -9.164 4.404 3 3H ACE 0 3H ACE 14 -0.472 -9.166 3.347 4 H ILE 1 H ILE 1 0.206 -7.126 2.930 5 HA ILE 1 HA ILE 1 -0.985 -4.711 3.514 6 HB ILE 1 HB ILE 1 0.777 -5.614 1.253 7 1HG1 ILE 1 1HG1 ILE 1 1.537 -5.566 3.685 8 2HG1 ILE 1 2HG1 ILE 1 2.537 -4.646 2.557 9 1HG2 ILE 1 1HG2 ILE 1 -0.712 -3.165 1.350 10 2HG2 ILE 1 2HG2 ILE 1 0.994 -2.793 1.589 11 3HG2 ILE 1 3HG2 ILE 1 0.475 -3.675 0.153 12 1HD1 ILE 1 1HD1 ILE 1 1.094 -2.617 3.191 13 2HD1 ILE 1 2HD1 ILE 1 0.498 -3.601 4.526 14 3HD1 ILE 1 3HD1 ILE 1 2.212 -3.205 4.421 15 H ASP 2 H ASP 2 -0.774 -5.250 0.077 16 HA ASP 2 HA ASP 2 -2.348 -5.023 -1.658 17 1HB ASP 2 1HB ASP 2 -4.382 -5.587 0.513 18 2HB ASP 2 2HB ASP 2 -4.507 -5.964 -1.205 19 H TYR 3 H TYR 3 -4.212 -3.842 1.149 20 HA TYR 3 HA TYR 3 -5.003 -1.488 -0.341 21 1HB TYR 3 1HB TYR 3 -6.290 -0.985 1.664 22 2HB TYR 3 2HB TYR 3 -6.423 -2.700 1.295 23 HD1 TYR 3 HD1 TYR 3 -5.224 -4.379 2.639 24 HD2 TYR 3 HD2 TYR 3 -5.092 -0.197 3.607 25 HE1 TYR 3 HE1 TYR 3 -4.340 -4.927 4.890 26 HE2 TYR 3 HE2 TYR 3 -4.208 -0.744 5.856 27 HH TYR 3 HH TYR 3 -3.418 -2.362 7.172 28 H TRP 4 H TRP 4 -3.029 -1.818 2.651 29 HA TRP 4 HA TRP 4 -2.159 0.461 3.552 30 1HB TRP 4 1HB TRP 4 -0.399 -1.567 2.179 31 2HB TRP 4 2HB TRP 4 0.264 -0.258 3.141 32 HD1 TRP 4 HD1 TRP 4 -2.290 -3.145 3.573 33 HE1 TRP 4 HE1 TRP 4 -2.114 -3.996 5.991 34 HE3 TRP 4 HE3 TRP 4 1.164 0.116 5.398 35 HZ2 TRP 4 HZ2 TRP 4 -0.699 -3.380 8.385 36 HZ3 TRP 4 HZ3 TRP 4 1.918 -0.032 7.757 37 HH2 TRP 4 HH2 TRP 4 0.990 -1.779 9.255 38 H LEU 5 H LEU 5 -0.980 -0.466 0.327 39 HA LEU 5 HA LEU 5 0.453 1.635 -0.586 40 1HB LEU 5 1HB LEU 5 0.022 -0.065 -2.101 41 2HB LEU 5 2HB LEU 5 -1.697 -0.099 -1.728 42 HG LEU 5 HG LEU 5 -1.889 2.149 -2.889 43 1HD1 LEU 5 1HD1 LEU 5 1.003 1.506 -3.330 44 2HD1 LEU 5 2HD1 LEU 5 0.120 2.307 -4.630 45 3HD1 LEU 5 3HD1 LEU 5 0.235 3.068 -3.043 46 1HD2 LEU 5 1HD2 LEU 5 -2.081 -0.373 -3.848 47 2HD2 LEU 5 2HD2 LEU 5 -2.367 1.049 -4.850 48 3HD2 LEU 5 3HD2 LEU 5 -0.801 0.239 -4.898 49 H ALA 6 H ALA 6 -3.152 1.698 -0.624 50 HA ALA 6 HA ALA 6 -3.110 4.588 -1.252 51 1HB ALA 6 1HB ALA 6 -4.858 2.308 -1.536 52 2HB ALA 6 2HB ALA 6 -5.727 3.636 -0.766 53 3HB ALA 6 3HB ALA 6 -4.955 3.878 -2.334 54 H HIS 7 H HIS 7 -2.368 3.335 1.540 55 HA HIS 7 HA HIS 7 -4.203 5.120 3.112 56 1HB HIS 7 1HB HIS 7 -2.977 2.530 4.098 57 2HB HIS 7 2HB HIS 7 -4.312 3.433 4.808 58 HD1 HIS 7 HD1 HIS 7 -6.396 2.084 4.460 59 HD2 HIS 7 HD2 HIS 7 -3.939 2.013 1.103 60 HE1 HIS 7 HE1 HIS 7 -7.625 0.743 2.687 61 HE2 HIS 7 HE2 HIS 7 -6.143 0.714 0.637 62 H LYS 8 H LYS 8 -2.465 4.100 5.478 63 HA LYS 8 HA LYS 8 -0.519 4.798 6.608 64 1HB LYS 8 1HB LYS 8 0.520 5.483 3.850 65 2HB LYS 8 2HB LYS 8 1.443 4.964 5.258 66 1HG LYS 8 1HG LYS 8 0.313 2.757 5.171 67 2HG LYS 8 2HG LYS 8 -0.550 3.274 3.721 68 1HD LYS 8 1HD LYS 8 1.245 2.225 2.722 69 2HD LYS 8 2HD LYS 8 1.928 3.840 2.902 70 1HE LYS 8 1HE LYS 8 3.172 3.216 4.840 71 2HE LYS 8 2HE LYS 8 2.249 1.713 5.038 72 1HZ LYS 8 1HZ LYS 8 3.037 1.181 2.694 73 2HZ LYS 8 2HZ LYS 8 4.186 2.412 2.912 74 3HZ LYS 8 3HZ LYS 8 4.186 1.054 3.934 75 H ALA 9 H ALA 9 0.901 6.854 6.832 76 HA ALA 9 HA ALA 9 -0.524 9.134 7.387 77 1HB ALA 9 1HB ALA 9 2.248 8.452 6.660 78 2HB ALA 9 2HB ALA 9 1.845 10.151 6.409 79 3HB ALA 9 3HB ALA 9 1.649 9.424 8.005 80 H LEU 10 H LEU 10 0.437 8.033 4.187 81 HA LEU 10 HA LEU 10 -0.225 10.559 2.854 82 1HB LEU 10 1HB LEU 10 1.124 8.107 2.316 83 2HB LEU 10 2HB LEU 10 -0.158 8.272 1.115 84 HG LEU 10 HG LEU 10 0.827 10.819 1.177 85 1HD1 LEU 10 1HD1 LEU 10 2.704 9.432 2.637 86 2HD1 LEU 10 2HD1 LEU 10 3.385 9.370 1.011 87 3HD1 LEU 10 3HD1 LEU 10 3.021 10.927 1.756 88 1HD2 LEU 10 1HD2 LEU 10 1.559 8.413 -0.501 89 2HD2 LEU 10 2HD2 LEU 10 0.440 9.721 -0.892 90 3HD2 LEU 10 3HD2 LEU 10 2.177 10.022 -0.875 91 H ALA 11 H ALA 11 -2.449 9.962 4.334 92 HA ALA 11 HA ALA 11 -4.431 8.252 3.342 93 1HB ALA 11 1HB ALA 11 -4.568 9.654 5.373 94 2HB ALA 11 2HB ALA 11 -4.680 11.100 4.370 95 3HB ALA 11 3HB ALA 11 -5.979 9.906 4.347 96 1HN NH2 12 1HN NH2 13 -5.101 8.092 1.177 97 2HN NH2 12 2HN NH2 13 -5.353 9.407 0.134 Start of MODEL 8 1 1H ACE 0 1H ACE 14 -2.299 -9.313 3.684 2 2H ACE 0 2H ACE 14 -0.626 -8.954 4.111 3 3H ACE 0 3H ACE 14 -1.055 -9.289 2.433 4 H ILE 1 H ILE 1 0.285 -6.967 2.857 5 HA ILE 1 HA ILE 1 -1.004 -4.634 3.588 6 HB ILE 1 HB ILE 1 0.995 -5.440 1.553 7 1HG1 ILE 1 1HG1 ILE 1 2.217 -3.552 2.756 8 2HG1 ILE 1 2HG1 ILE 1 0.809 -3.448 3.817 9 1HG2 ILE 1 1HG2 ILE 1 -0.744 -3.086 1.184 10 2HG2 ILE 1 2HG2 ILE 1 0.974 -2.703 1.199 11 3HG2 ILE 1 3HG2 ILE 1 0.342 -3.868 0.038 12 1HD1 ILE 1 1HD1 ILE 1 2.444 -5.959 3.354 13 2HD1 ILE 1 2HD1 ILE 1 2.586 -4.909 4.764 14 3HD1 ILE 1 3HD1 ILE 1 1.087 -5.789 4.468 15 H ASP 2 H ASP 2 -0.863 -5.289 0.130 16 HA ASP 2 HA ASP 2 -2.496 -5.064 -1.562 17 1HB ASP 2 1HB ASP 2 -3.679 -6.327 0.760 18 2HB ASP 2 2HB ASP 2 -4.882 -5.335 -0.066 19 H TYR 3 H TYR 3 -4.225 -3.759 1.269 20 HA TYR 3 HA TYR 3 -5.053 -1.429 -0.237 21 1HB TYR 3 1HB TYR 3 -6.257 -0.889 1.793 22 2HB TYR 3 2HB TYR 3 -6.378 -2.621 1.511 23 HD1 TYR 3 HD1 TYR 3 -5.173 -4.221 2.921 24 HD2 TYR 3 HD2 TYR 3 -4.912 0.011 3.606 25 HE1 TYR 3 HE1 TYR 3 -4.196 -4.642 5.162 26 HE2 TYR 3 HE2 TYR 3 -3.937 -0.410 5.845 27 HH TYR 3 HH TYR 3 -3.661 -2.027 7.449 28 H TRP 4 H TRP 4 -2.933 -1.731 2.661 29 HA TRP 4 HA TRP 4 -1.988 0.559 3.467 30 1HB TRP 4 1HB TRP 4 -0.332 -1.545 2.082 31 2HB TRP 4 2HB TRP 4 0.407 -0.219 2.958 32 HD1 TRP 4 HD1 TRP 4 -2.203 -3.007 3.639 33 HE1 TRP 4 HE1 TRP 4 -1.916 -3.779 6.072 34 HE3 TRP 4 HE3 TRP 4 1.471 0.173 5.130 35 HZ2 TRP 4 HZ2 TRP 4 -0.333 -3.136 8.356 36 HZ3 TRP 4 HZ3 TRP 4 2.364 0.079 7.442 37 HH2 TRP 4 HH2 TRP 4 1.464 -1.574 9.058 38 H LEU 5 H LEU 5 -0.964 -0.481 0.220 39 HA LEU 5 HA LEU 5 0.457 1.584 -0.804 40 1HB LEU 5 1HB LEU 5 -0.036 -0.184 -2.230 41 2HB LEU 5 2HB LEU 5 -1.749 -0.162 -1.828 42 HG LEU 5 HG LEU 5 -1.907 2.045 -3.065 43 1HD1 LEU 5 1HD1 LEU 5 0.510 2.586 -2.987 44 2HD1 LEU 5 2HD1 LEU 5 0.848 1.194 -4.016 45 3HD1 LEU 5 3HD1 LEU 5 -0.085 2.552 -4.647 46 1HD2 LEU 5 1HD2 LEU 5 -1.276 -0.620 -4.275 47 2HD2 LEU 5 2HD2 LEU 5 -2.784 0.295 -4.308 48 3HD2 LEU 5 3HD2 LEU 5 -1.445 0.761 -5.358 49 H ALA 6 H ALA 6 -3.145 1.648 -0.737 50 HA ALA 6 HA ALA 6 -3.128 4.519 -1.454 51 1HB ALA 6 1HB ALA 6 -4.708 2.429 -2.101 52 2HB ALA 6 2HB ALA 6 -5.609 3.050 -0.719 53 3HB ALA 6 3HB ALA 6 -5.292 4.093 -2.105 54 H HIS 7 H HIS 7 -2.399 3.213 1.369 55 HA HIS 7 HA HIS 7 -4.124 5.102 2.943 56 1HB HIS 7 1HB HIS 7 -2.962 2.475 3.907 57 2HB HIS 7 2HB HIS 7 -4.229 3.434 4.668 58 HD1 HIS 7 HD1 HIS 7 -6.358 2.134 4.419 59 HD2 HIS 7 HD2 HIS 7 -4.088 2.039 0.932 60 HE1 HIS 7 HE1 HIS 7 -7.723 0.869 2.692 61 HE2 HIS 7 HE2 HIS 7 -6.357 0.827 0.566 62 H LYS 8 H LYS 8 -1.210 5.099 1.745 63 HA LYS 8 HA LYS 8 0.408 5.349 4.197 64 1HB LYS 8 1HB LYS 8 1.007 5.823 1.259 65 2HB LYS 8 2HB LYS 8 2.213 5.751 2.545 66 1HG LYS 8 1HG LYS 8 1.602 3.434 3.036 67 2HG LYS 8 2HG LYS 8 0.320 3.494 1.826 68 1HD LYS 8 1HD LYS 8 2.172 2.429 0.756 69 2HD LYS 8 2HD LYS 8 2.136 4.076 0.126 70 1HE LYS 8 1HE LYS 8 3.808 4.683 1.966 71 2HE LYS 8 2HE LYS 8 3.999 2.937 2.226 72 1HZ LYS 8 1HZ LYS 8 4.330 2.758 -0.237 73 2HZ LYS 8 2HZ LYS 8 4.454 4.452 -0.283 74 3HZ LYS 8 3HZ LYS 8 5.586 3.546 0.596 75 H ALA 9 H ALA 9 -1.890 7.233 3.292 76 HA ALA 9 HA ALA 9 -0.467 9.813 3.017 77 1HB ALA 9 1HB ALA 9 -3.195 8.703 2.688 78 2HB ALA 9 2HB ALA 9 -3.131 10.374 3.253 79 3HB ALA 9 3HB ALA 9 -2.358 9.927 1.732 80 H LEU 10 H LEU 10 -3.018 8.550 5.203 81 HA LEU 10 HA LEU 10 -2.964 10.514 7.181 82 1HB LEU 10 1HB LEU 10 -4.376 8.370 6.879 83 2HB LEU 10 2HB LEU 10 -3.094 7.552 7.773 84 HG LEU 10 HG LEU 10 -4.089 10.080 8.965 85 1HD1 LEU 10 1HD1 LEU 10 -6.068 8.566 8.000 86 2HD1 LEU 10 2HD1 LEU 10 -5.749 7.647 9.470 87 3HD1 LEU 10 3HD1 LEU 10 -6.195 9.351 9.574 88 1HD2 LEU 10 1HD2 LEU 10 -2.690 7.679 9.722 89 2HD2 LEU 10 2HD2 LEU 10 -2.931 9.150 10.662 90 3HD2 LEU 10 3HD2 LEU 10 -4.124 7.853 10.734 91 H ALA 11 H ALA 11 -1.153 7.430 7.465 92 HA ALA 11 HA ALA 11 0.540 8.391 9.595 93 1HB ALA 11 1HB ALA 11 -0.168 5.993 8.692 94 2HB ALA 11 2HB ALA 11 1.311 6.161 7.745 95 3HB ALA 11 3HB ALA 11 1.380 6.221 9.506 96 1HN NH2 12 1HN NH2 13 1.365 10.469 8.561 97 2HN NH2 12 2HN NH2 13 2.656 10.386 7.462 Start of MODEL 9 1 1H ACE 0 1H ACE 14 -2.016 -9.214 4.096 2 2H ACE 0 2H ACE 14 -0.536 -9.138 3.138 3 3H ACE 0 3H ACE 14 -2.087 -9.412 2.344 4 H ILE 1 H ILE 1 0.142 -7.124 2.531 5 HA ILE 1 HA ILE 1 -0.960 -4.744 3.453 6 HB ILE 1 HB ILE 1 0.878 -5.582 1.283 7 1HG1 ILE 1 1HG1 ILE 1 2.281 -3.830 2.489 8 2HG1 ILE 1 2HG1 ILE 1 0.941 -3.676 3.628 9 1HG2 ILE 1 1HG2 ILE 1 -0.734 -3.121 1.104 10 2HG2 ILE 1 2HG2 ILE 1 1.003 -2.835 1.041 11 3HG2 ILE 1 3HG2 ILE 1 0.243 -3.911 -0.129 12 1HD1 ILE 1 1HD1 ILE 1 2.265 -6.321 2.980 13 2HD1 ILE 1 2HD1 ILE 1 2.752 -5.302 4.335 14 3HD1 ILE 1 3HD1 ILE 1 1.124 -5.981 4.282 15 H ASP 2 H ASP 2 -1.025 -5.269 -0.028 16 HA ASP 2 HA ASP 2 -2.711 -4.882 -1.628 17 1HB ASP 2 1HB ASP 2 -3.711 -6.615 0.070 18 2HB ASP 2 2HB ASP 2 -4.692 -5.254 0.611 19 H TYR 3 H TYR 3 -4.230 -3.615 1.338 20 HA TYR 3 HA TYR 3 -5.034 -1.185 -0.017 21 1HB TYR 3 1HB TYR 3 -6.117 -0.715 2.081 22 2HB TYR 3 2HB TYR 3 -6.279 -2.436 1.770 23 HD1 TYR 3 HD1 TYR 3 -4.621 0.133 3.806 24 HD2 TYR 3 HD2 TYR 3 -5.056 -4.079 3.092 25 HE1 TYR 3 HE1 TYR 3 -3.520 -0.345 5.973 26 HE2 TYR 3 HE2 TYR 3 -3.954 -4.557 5.262 27 HH TYR 3 HH TYR 3 -2.734 -1.916 7.321 28 H TRP 4 H TRP 4 -2.749 -1.733 2.719 29 HA TRP 4 HA TRP 4 -1.664 0.489 3.567 30 1HB TRP 4 1HB TRP 4 -0.188 -1.632 2.010 31 2HB TRP 4 2HB TRP 4 0.661 -0.373 2.886 32 HD1 TRP 4 HD1 TRP 4 -2.039 -3.058 3.634 33 HE1 TRP 4 HE1 TRP 4 -1.642 -3.936 6.015 34 HE3 TRP 4 HE3 TRP 4 1.887 -0.132 4.990 35 HZ2 TRP 4 HZ2 TRP 4 0.119 -3.465 8.211 36 HZ3 TRP 4 HZ3 TRP 4 2.921 -0.360 7.234 37 HH2 TRP 4 HH2 TRP 4 2.040 -2.026 8.847 38 H LEU 5 H LEU 5 -0.779 -0.482 0.262 39 HA LEU 5 HA LEU 5 0.600 1.679 -0.704 40 1HB LEU 5 1HB LEU 5 0.194 -0.215 -2.064 41 2HB LEU 5 2HB LEU 5 -1.550 -0.094 -1.857 42 HG LEU 5 HG LEU 5 -1.410 2.133 -3.100 43 1HD1 LEU 5 1HD1 LEU 5 1.384 1.452 -2.934 44 2HD1 LEU 5 2HD1 LEU 5 0.903 1.516 -4.629 45 3HD1 LEU 5 3HD1 LEU 5 0.648 2.915 -3.588 46 1HD2 LEU 5 1HD2 LEU 5 -2.189 -0.046 -4.077 47 2HD2 LEU 5 2HD2 LEU 5 -1.438 1.018 -5.267 48 3HD2 LEU 5 3HD2 LEU 5 -0.537 -0.350 -4.613 49 H ALA 6 H ALA 6 -2.991 1.479 -0.670 50 HA ALA 6 HA ALA 6 -3.194 4.322 -1.454 51 1HB ALA 6 1HB ALA 6 -4.816 1.890 -1.425 52 2HB ALA 6 2HB ALA 6 -5.724 3.304 -0.891 53 3HB ALA 6 3HB ALA 6 -4.943 3.304 -2.472 54 H HIS 7 H HIS 7 -2.715 2.786 1.474 55 HA HIS 7 HA HIS 7 -4.363 4.826 2.936 56 1HB HIS 7 1HB HIS 7 -3.401 2.116 3.902 57 2HB HIS 7 2HB HIS 7 -4.600 3.155 4.672 58 HD1 HIS 7 HD1 HIS 7 -6.802 1.983 4.366 59 HD2 HIS 7 HD2 HIS 7 -4.530 1.905 0.881 60 HE1 HIS 7 HE1 HIS 7 -8.239 0.901 2.574 61 HE2 HIS 7 HE2 HIS 7 -6.879 0.891 0.448 62 H LYS 8 H LYS 8 -1.609 2.722 3.846 63 HA LYS 8 HA LYS 8 0.307 3.269 5.121 64 1HB LYS 8 1HB LYS 8 0.157 5.555 3.126 65 2HB LYS 8 2HB LYS 8 1.616 4.996 3.945 66 1HG LYS 8 1HG LYS 8 0.615 2.666 2.854 67 2HG LYS 8 2HG LYS 8 0.237 3.865 1.616 68 1HD LYS 8 1HD LYS 8 2.455 4.330 1.190 69 2HD LYS 8 2HD LYS 8 2.957 3.965 2.842 70 1HE LYS 8 1HE LYS 8 1.929 1.755 1.063 71 2HE LYS 8 2HE LYS 8 3.623 2.276 0.965 72 1HZ LYS 8 1HZ LYS 8 2.429 1.880 3.613 73 2HZ LYS 8 2HZ LYS 8 2.879 0.502 2.727 74 3HZ LYS 8 3HZ LYS 8 4.041 1.676 3.114 75 H ALA 9 H ALA 9 1.141 6.164 5.296 76 HA ALA 9 HA ALA 9 -0.218 6.788 7.805 77 1HB ALA 9 1HB ALA 9 2.252 7.146 7.000 78 2HB ALA 9 2HB ALA 9 1.616 8.622 6.273 79 3HB ALA 9 3HB ALA 9 1.503 8.378 8.016 80 H LEU 10 H LEU 10 0.070 8.455 4.641 81 HA LEU 10 HA LEU 10 -1.586 10.657 5.075 82 1HB LEU 10 1HB LEU 10 -0.397 9.274 2.930 83 2HB LEU 10 2HB LEU 10 -2.104 9.405 2.505 84 HG LEU 10 HG LEU 10 -1.045 11.393 1.679 85 1HD1 LEU 10 1HD1 LEU 10 -3.137 11.449 3.453 86 2HD1 LEU 10 2HD1 LEU 10 -2.024 12.604 4.186 87 3HD1 LEU 10 3HD1 LEU 10 -2.578 12.844 2.529 88 1HD2 LEU 10 1HD2 LEU 10 0.775 10.963 3.721 89 2HD2 LEU 10 2HD2 LEU 10 0.730 12.390 2.684 90 3HD2 LEU 10 3HD2 LEU 10 -0.070 12.416 4.256 91 H ALA 11 H ALA 11 -3.771 10.916 5.431 92 HA ALA 11 HA ALA 11 -5.862 9.293 4.408 93 1HB ALA 11 1HB ALA 11 -4.346 8.212 6.653 94 2HB ALA 11 2HB ALA 11 -6.061 8.359 7.040 95 3HB ALA 11 3HB ALA 11 -5.550 7.416 5.639 96 1HN NH2 12 1HN NH2 13 -6.887 11.431 4.358 97 2HN NH2 12 2HN NH2 13 -7.453 12.184 5.771 Start of MODEL 10 1 1H ACE 0 1H ACE 14 -0.299 -9.146 3.095 2 2H ACE 0 2H ACE 14 -1.809 -9.528 2.269 3 3H ACE 0 3H ACE 14 -1.788 -9.331 4.021 4 H ILE 1 H ILE 1 0.280 -7.050 2.786 5 HA ILE 1 HA ILE 1 -1.115 -4.791 3.566 6 HB ILE 1 HB ILE 1 1.017 -5.436 1.605 7 1HG1 ILE 1 1HG1 ILE 1 0.644 -3.582 3.969 8 2HG1 ILE 1 2HG1 ILE 1 1.617 -5.053 3.893 9 1HG2 ILE 1 1HG2 ILE 1 -0.776 -3.113 1.270 10 2HG2 ILE 1 2HG2 ILE 1 0.926 -2.679 1.381 11 3HG2 ILE 1 3HG2 ILE 1 0.384 -3.804 0.141 12 1HD1 ILE 1 1HD1 ILE 1 2.837 -3.750 1.938 13 2HD1 ILE 1 2HD1 ILE 1 2.188 -2.338 2.771 14 3HD1 ILE 1 3HD1 ILE 1 3.264 -3.447 3.622 15 H ASP 2 H ASP 2 -0.770 -5.267 0.092 16 HA ASP 2 HA ASP 2 -2.316 -5.007 -1.672 17 1HB ASP 2 1HB ASP 2 -4.353 -5.606 0.492 18 2HB ASP 2 2HB ASP 2 -4.501 -5.929 -1.235 19 H TYR 3 H TYR 3 -4.213 -3.852 1.122 20 HA TYR 3 HA TYR 3 -5.020 -1.481 -0.338 21 1HB TYR 3 1HB TYR 3 -6.302 -1.016 1.679 22 2HB TYR 3 2HB TYR 3 -6.431 -2.725 1.279 23 HD1 TYR 3 HD1 TYR 3 -5.234 -4.427 2.608 24 HD2 TYR 3 HD2 TYR 3 -5.115 -0.261 3.641 25 HE1 TYR 3 HE1 TYR 3 -4.385 -5.009 4.865 26 HE2 TYR 3 HE2 TYR 3 -4.266 -0.841 5.894 27 HH TYR 3 HH TYR 3 -4.466 -3.831 7.211 28 H TRP 4 H TRP 4 -3.059 -1.838 2.664 29 HA TRP 4 HA TRP 4 -2.196 0.434 3.589 30 1HB TRP 4 1HB TRP 4 -0.420 -1.586 2.222 31 2HB TRP 4 2HB TRP 4 0.231 -0.288 3.204 32 HD1 TRP 4 HD1 TRP 4 -2.345 -3.168 3.591 33 HE1 TRP 4 HE1 TRP 4 -2.182 -4.048 6.000 34 HE3 TRP 4 HE3 TRP 4 1.131 0.037 5.457 35 HZ2 TRP 4 HZ2 TRP 4 -0.770 -3.467 8.409 36 HZ3 TRP 4 HZ3 TRP 4 1.877 -0.136 7.817 37 HH2 TRP 4 HH2 TRP 4 0.930 -1.889 9.296 38 H LEU 5 H LEU 5 -0.951 -0.479 0.380 39 HA LEU 5 HA LEU 5 0.473 1.653 -0.489 40 1HB LEU 5 1HB LEU 5 0.118 -0.076 -2.002 41 2HB LEU 5 2HB LEU 5 -1.617 -0.110 -1.712 42 HG LEU 5 HG LEU 5 -1.745 2.142 -2.883 43 1HD1 LEU 5 1HD1 LEU 5 1.152 1.440 -3.289 44 2HD1 LEU 5 2HD1 LEU 5 0.294 2.375 -4.513 45 3HD1 LEU 5 3HD1 LEU 5 0.438 2.997 -2.869 46 1HD2 LEU 5 1HD2 LEU 5 -1.988 -0.336 -3.851 47 2HD2 LEU 5 2HD2 LEU 5 -2.078 1.072 -4.909 48 3HD2 LEU 5 3HD2 LEU 5 -0.576 0.155 -4.788 49 H ALA 6 H ALA 6 -3.127 1.636 -0.540 50 HA ALA 6 HA ALA 6 -3.153 4.501 -1.273 51 1HB ALA 6 1HB ALA 6 -5.198 2.312 -0.892 52 2HB ALA 6 2HB ALA 6 -5.676 3.983 -1.193 53 3HB ALA 6 3HB ALA 6 -4.720 3.110 -2.390 54 H HIS 7 H HIS 7 -2.358 3.366 1.557 55 HA HIS 7 HA HIS 7 -4.179 5.212 3.072 56 1HB HIS 7 1HB HIS 7 -2.983 2.669 4.192 57 2HB HIS 7 2HB HIS 7 -4.345 3.596 4.815 58 HD1 HIS 7 HD1 HIS 7 -6.408 2.210 4.483 59 HD2 HIS 7 HD2 HIS 7 -3.859 1.983 1.203 60 HE1 HIS 7 HE1 HIS 7 -7.575 0.759 2.753 61 HE2 HIS 7 HE2 HIS 7 -6.035 0.630 0.752 62 H LYS 8 H LYS 8 -2.544 4.389 5.504 63 HA LYS 8 HA LYS 8 -0.609 5.130 6.629 64 1HB LYS 8 1HB LYS 8 0.566 5.354 3.848 65 2HB LYS 8 2HB LYS 8 1.409 4.989 5.353 66 1HG LYS 8 1HG LYS 8 -0.505 3.009 5.263 67 2HG LYS 8 2HG LYS 8 -0.079 3.197 3.562 68 1HD LYS 8 1HD LYS 8 1.772 2.571 5.873 69 2HD LYS 8 2HD LYS 8 1.446 1.579 4.451 70 1HE LYS 8 1HE LYS 8 2.321 3.798 3.200 71 2HE LYS 8 2HE LYS 8 3.217 3.962 4.724 72 1HZ LYS 8 1HZ LYS 8 3.843 1.592 4.491 73 2HZ LYS 8 2HZ LYS 8 3.142 1.582 2.947 74 3HZ LYS 8 3HZ LYS 8 4.485 2.574 3.263 75 H ALA 9 H ALA 9 0.934 7.097 6.659 76 HA ALA 9 HA ALA 9 -0.359 9.525 6.791 77 1HB ALA 9 1HB ALA 9 2.469 8.809 5.983 78 2HB ALA 9 2HB ALA 9 1.977 10.471 6.303 79 3HB ALA 9 3HB ALA 9 1.885 9.262 7.583 80 H LEU 10 H LEU 10 -0.885 11.195 5.340 81 HA LEU 10 HA LEU 10 0.025 11.343 2.613 82 1HB LEU 10 1HB LEU 10 -1.399 9.202 2.755 83 2HB LEU 10 2HB LEU 10 -2.784 10.275 2.952 84 HG LEU 10 HG LEU 10 -2.453 9.643 0.577 85 1HD1 LEU 10 1HD1 LEU 10 -3.266 11.968 1.393 86 2HD1 LEU 10 2HD1 LEU 10 -1.679 12.542 0.880 87 3HD1 LEU 10 3HD1 LEU 10 -2.775 11.812 -0.294 88 1HD2 LEU 10 1HD2 LEU 10 0.085 9.467 0.870 89 2HD2 LEU 10 2HD2 LEU 10 -0.469 10.241 -0.614 90 3HD2 LEU 10 3HD2 LEU 10 0.124 11.224 0.724 91 H ALA 11 H ALA 11 -0.098 13.550 2.439 92 HA ALA 11 HA ALA 11 -2.713 14.882 2.789 93 1HB ALA 11 1HB ALA 11 -0.523 14.907 4.735 94 2HB ALA 11 2HB ALA 11 -1.010 16.529 4.245 95 3HB ALA 11 3HB ALA 11 -2.198 15.422 4.934 96 1HN NH2 12 1HN NH2 13 -2.234 17.433 2.344 97 2HN NH2 12 2HN NH2 13 -1.164 17.731 1.060 Start of MODEL 11 1 1H ACE 0 1H ACE 14 -1.736 -9.344 2.430 2 2H ACE 0 2H ACE 14 -2.235 -9.166 4.113 3 3H ACE 0 3H ACE 14 -0.535 -9.001 3.675 4 H ILE 1 H ILE 1 0.176 -7.030 2.752 5 HA ILE 1 HA ILE 1 -0.975 -4.637 3.552 6 HB ILE 1 HB ILE 1 0.887 -5.519 1.410 7 1HG1 ILE 1 1HG1 ILE 1 0.933 -3.591 3.744 8 2HG1 ILE 1 2HG1 ILE 1 1.757 -5.148 3.615 9 1HG2 ILE 1 1HG2 ILE 1 -0.749 -3.084 1.183 10 2HG2 ILE 1 2HG2 ILE 1 0.977 -2.753 1.154 11 3HG2 ILE 1 3HG2 ILE 1 0.275 -3.860 -0.021 12 1HD1 ILE 1 1HD1 ILE 1 2.992 -4.135 1.602 13 2HD1 ILE 1 2HD1 ILE 1 2.381 -2.577 2.160 14 3HD1 ILE 1 3HD1 ILE 1 3.443 -3.531 3.196 15 H ASP 2 H ASP 2 -0.979 -5.242 0.086 16 HA ASP 2 HA ASP 2 -2.658 -4.940 -1.545 17 1HB ASP 2 1HB ASP 2 -3.678 -6.684 0.011 18 2HB ASP 2 2HB ASP 2 -4.530 -5.356 0.802 19 H TYR 3 H TYR 3 -4.206 -3.602 1.375 20 HA TYR 3 HA TYR 3 -5.038 -1.224 -0.057 21 1HB TYR 3 1HB TYR 3 -6.120 -0.687 2.026 22 2HB TYR 3 2HB TYR 3 -6.276 -2.420 1.766 23 HD1 TYR 3 HD1 TYR 3 -4.622 0.211 3.727 24 HD2 TYR 3 HD2 TYR 3 -5.052 -4.019 3.143 25 HE1 TYR 3 HE1 TYR 3 -3.533 -0.195 5.912 26 HE2 TYR 3 HE2 TYR 3 -3.959 -4.428 5.331 27 HH TYR 3 HH TYR 3 -3.459 -1.961 7.619 28 H TRP 4 H TRP 4 -2.747 -1.655 2.691 29 HA TRP 4 HA TRP 4 -1.701 0.613 3.470 30 1HB TRP 4 1HB TRP 4 -0.184 -1.536 1.996 31 2HB TRP 4 2HB TRP 4 0.637 -0.240 2.842 32 HD1 TRP 4 HD1 TRP 4 -2.045 -2.934 3.660 33 HE1 TRP 4 HE1 TRP 4 -1.641 -3.736 6.067 34 HE3 TRP 4 HE3 TRP 4 1.854 0.064 4.933 35 HZ2 TRP 4 HZ2 TRP 4 0.109 -3.183 8.251 36 HZ3 TRP 4 HZ3 TRP 4 2.887 -0.085 7.185 37 HH2 TRP 4 HH2 TRP 4 2.017 -1.709 8.847 38 H LEU 5 H LEU 5 -0.869 -0.457 0.177 39 HA LEU 5 HA LEU 5 0.527 1.642 -0.879 40 1HB LEU 5 1HB LEU 5 0.050 -0.192 -2.255 41 2HB LEU 5 2HB LEU 5 -1.671 -0.144 -1.885 42 HG LEU 5 HG LEU 5 -1.777 2.053 -3.150 43 1HD1 LEU 5 1HD1 LEU 5 1.047 1.187 -3.816 44 2HD1 LEU 5 2HD1 LEU 5 0.138 2.322 -4.814 45 3HD1 LEU 5 3HD1 LEU 5 0.524 2.731 -3.141 46 1HD2 LEU 5 1HD2 LEU 5 -2.341 -0.286 -4.046 47 2HD2 LEU 5 2HD2 LEU 5 -1.995 0.950 -5.255 48 3HD2 LEU 5 3HD2 LEU 5 -0.766 -0.244 -4.839 49 H ALA 6 H ALA 6 -3.070 1.558 -0.788 50 HA ALA 6 HA ALA 6 -3.180 4.421 -1.518 51 1HB ALA 6 1HB ALA 6 -5.062 2.106 -1.220 52 2HB ALA 6 2HB ALA 6 -5.723 3.741 -1.210 53 3HB ALA 6 3HB ALA 6 -4.811 3.167 -2.606 54 H HIS 7 H HIS 7 -2.710 2.820 1.361 55 HA HIS 7 HA HIS 7 -4.252 4.888 2.896 56 1HB HIS 7 1HB HIS 7 -3.400 2.135 3.836 57 2HB HIS 7 2HB HIS 7 -4.587 3.203 4.581 58 HD1 HIS 7 HD1 HIS 7 -6.793 2.047 4.259 59 HD2 HIS 7 HD2 HIS 7 -4.501 1.962 0.788 60 HE1 HIS 7 HE1 HIS 7 -8.220 0.960 2.465 61 HE2 HIS 7 HE2 HIS 7 -6.845 0.938 0.347 62 H LYS 8 H LYS 8 -1.184 3.989 1.962 63 HA LYS 8 HA LYS 8 0.353 4.186 4.370 64 1HB LYS 8 1HB LYS 8 0.916 4.800 1.455 65 2HB LYS 8 2HB LYS 8 2.170 4.760 2.695 66 1HG LYS 8 1HG LYS 8 0.610 2.394 2.983 67 2HG LYS 8 2HG LYS 8 1.013 2.558 1.273 68 1HD LYS 8 1HD LYS 8 2.809 1.338 2.333 69 2HD LYS 8 2HD LYS 8 3.408 2.954 1.957 70 1HE LYS 8 1HE LYS 8 2.265 3.215 4.507 71 2HE LYS 8 2HE LYS 8 3.146 1.675 4.556 72 1HZ LYS 8 1HZ LYS 8 4.267 4.179 3.421 73 2HZ LYS 8 2HZ LYS 8 4.555 3.663 5.014 74 3HZ LYS 8 3HZ LYS 8 5.089 2.724 3.704 75 H ALA 9 H ALA 9 2.169 6.254 3.932 76 HA ALA 9 HA ALA 9 0.738 8.546 4.993 77 1HB ALA 9 1HB ALA 9 3.567 7.975 4.080 78 2HB ALA 9 2HB ALA 9 3.092 9.540 4.741 79 3HB ALA 9 3HB ALA 9 2.966 8.089 5.735 80 H LEU 10 H LEU 10 -0.621 9.589 3.535 81 HA LEU 10 HA LEU 10 0.662 10.710 1.081 82 1HB LEU 10 1HB LEU 10 -0.739 8.507 0.825 83 2HB LEU 10 2HB LEU 10 -2.128 9.575 1.028 84 HG LEU 10 HG LEU 10 -0.319 10.805 -0.817 85 1HD1 LEU 10 1HD1 LEU 10 0.516 8.464 -1.138 86 2HD1 LEU 10 2HD1 LEU 10 -1.121 7.983 -1.584 87 3HD1 LEU 10 3HD1 LEU 10 -0.237 9.135 -2.584 88 1HD2 LEU 10 1HD2 LEU 10 -3.116 9.748 -0.761 89 2HD2 LEU 10 2HD2 LEU 10 -2.542 11.380 -1.101 90 3HD2 LEU 10 3HD2 LEU 10 -2.413 10.125 -2.333 91 H ALA 11 H ALA 11 -1.203 12.249 0.051 92 HA ALA 11 HA ALA 11 -2.382 14.276 0.356 93 1HB ALA 11 1HB ALA 11 -3.810 12.318 1.385 94 2HB ALA 11 2HB ALA 11 -3.394 13.075 2.923 95 3HB ALA 11 3HB ALA 11 -4.281 13.988 1.702 96 1HN NH2 12 1HN NH2 13 0.307 14.383 1.354 97 2HN NH2 12 2HN NH2 13 0.336 15.348 2.749 Start of MODEL 12 1 1H ACE 0 1H ACE 14 -0.851 -9.216 3.731 2 2H ACE 0 2H ACE 14 -1.446 -9.418 2.082 3 3H ACE 0 3H ACE 14 -2.576 -9.434 3.436 4 H ILE 1 H ILE 1 0.068 -7.230 2.416 5 HA ILE 1 HA ILE 1 -1.031 -4.861 3.418 6 HB ILE 1 HB ILE 1 0.816 -5.632 1.219 7 1HG1 ILE 1 1HG1 ILE 1 0.941 -3.906 3.702 8 2HG1 ILE 1 2HG1 ILE 1 1.683 -5.491 3.461 9 1HG2 ILE 1 1HG2 ILE 1 -0.738 -3.140 1.223 10 2HG2 ILE 1 2HG2 ILE 1 1.000 -2.860 1.226 11 3HG2 ILE 1 3HG2 ILE 1 0.267 -3.825 -0.050 12 1HD1 ILE 1 1HD1 ILE 1 2.720 -4.061 1.360 13 2HD1 ILE 1 2HD1 ILE 1 2.620 -2.830 2.619 14 3HD1 ILE 1 3HD1 ILE 1 3.537 -4.309 2.903 15 H ASP 2 H ASP 2 -0.983 -5.196 -0.077 16 HA ASP 2 HA ASP 2 -2.628 -4.752 -1.709 17 1HB ASP 2 1HB ASP 2 -3.675 -6.594 -0.219 18 2HB ASP 2 2HB ASP 2 -4.618 -5.287 0.500 19 H TYR 3 H TYR 3 -4.167 -3.641 1.307 20 HA TYR 3 HA TYR 3 -5.016 -1.163 0.074 21 1HB TYR 3 1HB TYR 3 -6.131 -0.829 2.155 22 2HB TYR 3 2HB TYR 3 -6.172 -2.561 1.851 23 HD1 TYR 3 HD1 TYR 3 -4.651 0.127 3.847 24 HD2 TYR 3 HD2 TYR 3 -4.864 -4.109 3.192 25 HE1 TYR 3 HE1 TYR 3 -3.510 -0.260 6.011 26 HE2 TYR 3 HE2 TYR 3 -3.720 -4.500 5.358 27 HH TYR 3 HH TYR 3 -3.038 -3.539 7.272 28 H TRP 4 H TRP 4 -2.682 -1.808 2.739 29 HA TRP 4 HA TRP 4 -1.643 0.420 3.665 30 1HB TRP 4 1HB TRP 4 -0.113 -1.635 2.073 31 2HB TRP 4 2HB TRP 4 0.691 -0.409 3.028 32 HD1 TRP 4 HD1 TRP 4 -2.002 -3.158 3.601 33 HE1 TRP 4 HE1 TRP 4 -1.635 -4.137 5.946 34 HE3 TRP 4 HE3 TRP 4 1.882 -0.279 5.142 35 HZ2 TRP 4 HZ2 TRP 4 0.089 -3.755 8.190 36 HZ3 TRP 4 HZ3 TRP 4 2.887 -0.595 7.390 37 HH2 TRP 4 HH2 TRP 4 1.995 -2.335 8.916 38 H LEU 5 H LEU 5 -0.845 -0.473 0.308 39 HA LEU 5 HA LEU 5 0.569 1.756 -0.550 40 1HB LEU 5 1HB LEU 5 0.333 -0.109 -1.966 41 2HB LEU 5 2HB LEU 5 -1.420 -0.129 -1.798 42 HG LEU 5 HG LEU 5 -0.760 2.390 -2.919 43 1HD1 LEU 5 1HD1 LEU 5 1.434 1.138 -3.449 44 2HD1 LEU 5 2HD1 LEU 5 0.461 0.163 -4.550 45 3HD1 LEU 5 3HD1 LEU 5 0.598 1.903 -4.799 46 1HD2 LEU 5 1HD2 LEU 5 -1.874 -0.153 -4.147 47 2HD2 LEU 5 2HD2 LEU 5 -2.812 1.082 -3.308 48 3HD2 LEU 5 3HD2 LEU 5 -2.028 1.461 -4.842 49 H ALA 6 H ALA 6 -3.011 1.412 -0.719 50 HA ALA 6 HA ALA 6 -3.326 4.211 -1.548 51 1HB ALA 6 1HB ALA 6 -5.062 1.826 -0.980 52 2HB ALA 6 2HB ALA 6 -5.807 3.417 -1.127 53 3HB ALA 6 3HB ALA 6 -4.893 2.745 -2.476 54 H HIS 7 H HIS 7 -2.730 2.805 1.428 55 HA HIS 7 HA HIS 7 -4.345 4.884 2.866 56 1HB HIS 7 1HB HIS 7 -3.282 2.239 3.903 57 2HB HIS 7 2HB HIS 7 -4.474 3.282 4.676 58 HD1 HIS 7 HD1 HIS 7 -6.635 2.002 4.527 59 HD2 HIS 7 HD2 HIS 7 -4.554 1.909 0.925 60 HE1 HIS 7 HE1 HIS 7 -8.124 0.821 2.844 61 HE2 HIS 7 HE2 HIS 7 -6.877 0.795 0.650 62 H LYS 8 H LYS 8 -1.533 2.875 3.798 63 HA LYS 8 HA LYS 8 0.408 3.521 4.982 64 1HB LYS 8 1HB LYS 8 0.164 5.483 2.681 65 2HB LYS 8 2HB LYS 8 1.644 5.230 3.604 66 1HG LYS 8 1HG LYS 8 0.841 2.652 2.933 67 2HG LYS 8 2HG LYS 8 0.486 3.592 1.483 68 1HD LYS 8 1HD LYS 8 2.674 3.585 0.965 69 2HD LYS 8 2HD LYS 8 3.011 4.472 2.451 70 1HE LYS 8 1HE LYS 8 2.586 1.490 2.565 71 2HE LYS 8 2HE LYS 8 4.169 2.148 2.108 72 1HZ LYS 8 1HZ LYS 8 2.848 3.427 4.360 73 2HZ LYS 8 2HZ LYS 8 3.407 1.847 4.640 74 3HZ LYS 8 3HZ LYS 8 4.487 3.057 4.134 75 H ALA 9 H ALA 9 1.506 6.103 5.234 76 HA ALA 9 HA ALA 9 -0.205 7.208 7.365 77 1HB ALA 9 1HB ALA 9 2.273 6.809 7.540 78 2HB ALA 9 2HB ALA 9 2.514 8.066 6.326 79 3HB ALA 9 3HB ALA 9 1.811 8.475 7.890 80 H LEU 10 H LEU 10 1.545 8.637 4.574 81 HA LEU 10 HA LEU 10 0.996 10.503 3.231 82 1HB LEU 10 1HB LEU 10 -0.832 9.031 2.607 83 2HB LEU 10 2HB LEU 10 -1.725 9.454 4.068 84 HG LEU 10 HG LEU 10 -1.744 11.846 3.265 85 1HD1 LEU 10 1HD1 LEU 10 -0.346 10.501 0.981 86 2HD1 LEU 10 2HD1 LEU 10 -1.430 11.847 0.630 87 3HD1 LEU 10 3HD1 LEU 10 -0.046 12.084 1.699 88 1HD2 LEU 10 1HD2 LEU 10 -3.216 9.554 2.223 89 2HD2 LEU 10 2HD2 LEU 10 -3.816 11.145 2.693 90 3HD2 LEU 10 3HD2 LEU 10 -3.185 10.886 1.066 91 H ALA 11 H ALA 11 -1.876 10.943 5.204 92 HA ALA 11 HA ALA 11 -2.481 12.672 6.699 93 1HB ALA 11 1HB ALA 11 0.134 11.765 7.305 94 2HB ALA 11 2HB ALA 11 0.185 13.525 7.411 95 3HB ALA 11 3HB ALA 11 -0.974 12.615 8.381 96 1HN NH2 12 1HN NH2 13 -2.848 14.951 6.449 97 2HN NH2 12 2HN NH2 13 -2.040 15.908 5.302 Start of MODEL 13 1 1H ACE 0 1H ACE 14 -0.845 -9.189 2.304 2 2H ACE 0 2H ACE 14 -2.547 -9.367 2.727 3 3H ACE 0 3H ACE 14 -1.340 -9.170 3.996 4 H ILE 1 H ILE 1 0.088 -7.093 2.346 5 HA ILE 1 HA ILE 1 -1.055 -4.774 3.462 6 HB ILE 1 HB ILE 1 0.916 -5.466 1.369 7 1HG1 ILE 1 1HG1 ILE 1 2.253 -3.816 2.741 8 2HG1 ILE 1 2HG1 ILE 1 0.836 -3.644 3.781 9 1HG2 ILE 1 1HG2 ILE 1 -0.702 -3.009 1.210 10 2HG2 ILE 1 2HG2 ILE 1 1.032 -2.709 1.278 11 3HG2 ILE 1 3HG2 ILE 1 0.364 -3.727 0.004 12 1HD1 ILE 1 1HD1 ILE 1 0.877 -6.098 4.195 13 2HD1 ILE 1 2HD1 ILE 1 2.349 -6.213 3.228 14 3HD1 ILE 1 3HD1 ILE 1 2.355 -5.303 4.740 15 H ASP 2 H ASP 2 -0.912 -5.068 -0.043 16 HA ASP 2 HA ASP 2 -2.481 -4.550 -1.718 17 1HB ASP 2 1HB ASP 2 -3.831 -5.981 0.455 18 2HB ASP 2 2HB ASP 2 -4.934 -4.966 -0.475 19 H TYR 3 H TYR 3 -4.203 -3.559 1.243 20 HA TYR 3 HA TYR 3 -5.003 -1.056 0.027 21 1HB TYR 3 1HB TYR 3 -6.223 -0.772 2.057 22 2HB TYR 3 2HB TYR 3 -6.240 -2.499 1.719 23 HD1 TYR 3 HD1 TYR 3 -4.798 0.158 3.819 24 HD2 TYR 3 HD2 TYR 3 -5.005 -4.067 3.095 25 HE1 TYR 3 HE1 TYR 3 -3.757 -0.266 6.023 26 HE2 TYR 3 HE2 TYR 3 -3.959 -4.492 5.301 27 HH TYR 3 HH TYR 3 -3.903 -2.925 7.636 28 H TRP 4 H TRP 4 -2.721 -1.826 2.702 29 HA TRP 4 HA TRP 4 -1.768 0.483 3.697 30 1HB TRP 4 1HB TRP 4 -0.137 -1.621 2.266 31 2HB TRP 4 2HB TRP 4 0.588 -0.388 3.268 32 HD1 TRP 4 HD1 TRP 4 -2.117 -3.152 3.653 33 HE1 TRP 4 HE1 TRP 4 -1.895 -4.137 6.012 34 HE3 TRP 4 HE3 TRP 4 1.616 -0.223 5.466 35 HZ2 TRP 4 HZ2 TRP 4 -0.337 -3.743 8.364 36 HZ3 TRP 4 HZ3 TRP 4 2.469 -0.545 7.774 37 HH2 TRP 4 HH2 TRP 4 1.496 -2.305 9.228 38 H LEU 5 H LEU 5 -1.111 -0.564 0.379 39 HA LEU 5 HA LEU 5 0.505 1.502 -0.587 40 1HB LEU 5 1HB LEU 5 -0.672 -0.726 -1.534 41 2HB LEU 5 2HB LEU 5 -1.739 0.463 -2.269 42 HG LEU 5 HG LEU 5 -0.087 0.248 -3.901 43 1HD1 LEU 5 1HD1 LEU 5 -0.275 2.637 -2.985 44 2HD1 LEU 5 2HD1 LEU 5 1.254 2.326 -2.162 45 3HD1 LEU 5 3HD1 LEU 5 1.172 2.268 -3.923 46 1HD2 LEU 5 1HD2 LEU 5 1.347 -0.944 -1.835 47 2HD2 LEU 5 2HD2 LEU 5 1.892 -0.761 -3.502 48 3HD2 LEU 5 3HD2 LEU 5 2.340 0.440 -2.290 49 H ALA 6 H ALA 6 -3.087 1.404 -0.622 50 HA ALA 6 HA ALA 6 -3.209 4.232 -1.480 51 1HB ALA 6 1HB ALA 6 -4.660 2.039 -2.051 52 2HB ALA 6 2HB ALA 6 -5.606 2.642 -0.691 53 3HB ALA 6 3HB ALA 6 -5.354 3.659 -2.110 54 H HIS 7 H HIS 7 -2.907 2.698 1.502 55 HA HIS 7 HA HIS 7 -4.539 4.806 2.874 56 1HB HIS 7 1HB HIS 7 -3.601 2.114 3.910 57 2HB HIS 7 2HB HIS 7 -4.814 3.167 4.637 58 HD1 HIS 7 HD1 HIS 7 -6.985 1.925 4.325 59 HD2 HIS 7 HD2 HIS 7 -4.704 1.919 0.847 60 HE1 HIS 7 HE1 HIS 7 -8.389 0.824 2.518 61 HE2 HIS 7 HE2 HIS 7 -7.019 0.845 0.403 62 H LYS 8 H LYS 8 -3.076 3.774 5.390 63 HA LYS 8 HA LYS 8 -1.178 4.383 6.653 64 1HB LYS 8 1HB LYS 8 0.132 4.874 3.970 65 2HB LYS 8 2HB LYS 8 0.896 4.360 5.473 66 1HG LYS 8 1HG LYS 8 -0.314 2.218 5.369 67 2HG LYS 8 2HG LYS 8 -1.094 2.728 3.871 68 1HD LYS 8 1HD LYS 8 0.731 1.446 3.112 69 2HD LYS 8 2HD LYS 8 1.328 3.100 2.998 70 1HE LYS 8 1HE LYS 8 1.801 2.016 5.658 71 2HE LYS 8 2HE LYS 8 2.552 1.007 4.405 72 1HZ LYS 8 1HZ LYS 8 2.713 3.954 4.289 73 2HZ LYS 8 2HZ LYS 8 3.834 3.061 5.201 74 3HZ LYS 8 3HZ LYS 8 3.704 2.808 3.526 75 H ALA 9 H ALA 9 0.311 6.357 6.966 76 HA ALA 9 HA ALA 9 -1.036 8.754 7.193 77 1HB ALA 9 1HB ALA 9 1.255 8.178 8.020 78 2HB ALA 9 2HB ALA 9 1.868 8.401 6.382 79 3HB ALA 9 3HB ALA 9 1.192 9.770 7.265 80 H LEU 10 H LEU 10 0.311 7.377 4.256 81 HA LEU 10 HA LEU 10 0.564 9.543 2.529 82 1HB LEU 10 1HB LEU 10 0.878 7.055 2.114 83 2HB LEU 10 2HB LEU 10 -0.869 6.949 1.889 84 HG LEU 10 HG LEU 10 0.708 8.989 0.345 85 1HD1 LEU 10 1HD1 LEU 10 0.398 6.046 -0.314 86 2HD1 LEU 10 2HD1 LEU 10 0.882 7.270 -1.486 87 3HD1 LEU 10 3HD1 LEU 10 1.908 6.929 -0.092 88 1HD2 LEU 10 1HD2 LEU 10 -1.953 7.643 0.232 89 2HD2 LEU 10 2HD2 LEU 10 -1.531 9.323 -0.097 90 3HD2 LEU 10 3HD2 LEU 10 -1.204 8.079 -1.303 91 H ALA 11 H ALA 11 -2.472 7.884 3.441 92 HA ALA 11 HA ALA 11 -3.961 10.322 2.542 93 1HB ALA 11 1HB ALA 11 -3.832 8.079 1.058 94 2HB ALA 11 2HB ALA 11 -5.157 7.621 2.129 95 3HB ALA 11 3HB ALA 11 -5.289 9.069 1.131 96 1HN NH2 12 1HN NH2 13 -4.560 10.999 4.682 97 2HN NH2 12 2HN NH2 13 -5.450 10.029 5.753 Start of MODEL 14 1 1H ACE 0 1H ACE 14 -0.577 -9.171 2.681 2 2H ACE 0 2H ACE 14 -2.286 -9.413 3.045 3 3H ACE 0 3H ACE 14 -1.154 -9.031 4.342 4 H ILE 1 H ILE 1 0.277 -6.983 2.835 5 HA ILE 1 HA ILE 1 -1.008 -4.655 3.586 6 HB ILE 1 HB ILE 1 0.998 -5.450 1.558 7 1HG1 ILE 1 1HG1 ILE 1 2.213 -3.560 2.761 8 2HG1 ILE 1 2HG1 ILE 1 0.797 -3.446 3.810 9 1HG2 ILE 1 1HG2 ILE 1 -0.740 -3.093 1.178 10 2HG2 ILE 1 2HG2 ILE 1 0.981 -2.720 1.183 11 3HG2 ILE 1 3HG2 ILE 1 0.336 -3.888 0.032 12 1HD1 ILE 1 1HD1 ILE 1 2.396 -5.985 3.371 13 2HD1 ILE 1 2HD1 ILE 1 2.594 -4.909 4.756 14 3HD1 ILE 1 3HD1 ILE 1 1.068 -5.759 4.511 15 H ASP 2 H ASP 2 -0.866 -5.307 0.126 16 HA ASP 2 HA ASP 2 -2.486 -5.061 -1.572 17 1HB ASP 2 1HB ASP 2 -3.515 -6.842 -0.113 18 2HB ASP 2 2HB ASP 2 -4.384 -5.565 0.740 19 H TYR 3 H TYR 3 -4.235 -3.766 1.248 20 HA TYR 3 HA TYR 3 -5.052 -1.427 -0.252 21 1HB TYR 3 1HB TYR 3 -6.268 -0.901 1.775 22 2HB TYR 3 2HB TYR 3 -6.385 -2.630 1.482 23 HD1 TYR 3 HD1 TYR 3 -5.133 -4.235 2.865 24 HD2 TYR 3 HD2 TYR 3 -4.985 -0.009 3.622 25 HE1 TYR 3 HE1 TYR 3 -4.170 -4.669 5.108 26 HE2 TYR 3 HE2 TYR 3 -4.022 -0.443 5.864 27 HH TYR 3 HH TYR 3 -2.915 -2.098 7.096 28 H TRP 4 H TRP 4 -2.929 -1.762 2.639 29 HA TRP 4 HA TRP 4 -2.000 0.537 3.464 30 1HB TRP 4 1HB TRP 4 -0.329 -1.568 2.096 31 2HB TRP 4 2HB TRP 4 0.399 -0.242 2.981 32 HD1 TRP 4 HD1 TRP 4 -2.211 -3.037 3.631 33 HE1 TRP 4 HE1 TRP 4 -1.950 -3.810 6.067 34 HE3 TRP 4 HE3 TRP 4 1.434 0.156 5.169 35 HZ2 TRP 4 HZ2 TRP 4 -0.398 -3.164 8.369 36 HZ3 TRP 4 HZ3 TRP 4 2.297 0.064 7.493 37 HH2 TRP 4 HH2 TRP 4 1.384 -1.595 9.096 38 H LEU 5 H LEU 5 -0.993 -0.502 0.210 39 HA LEU 5 HA LEU 5 0.451 1.565 -0.798 40 1HB LEU 5 1HB LEU 5 -0.036 -0.173 -2.255 41 2HB LEU 5 2HB LEU 5 -1.743 -0.187 -1.828 42 HG LEU 5 HG LEU 5 -1.955 2.034 -3.040 43 1HD1 LEU 5 1HD1 LEU 5 0.921 1.392 -3.490 44 2HD1 LEU 5 2HD1 LEU 5 0.030 2.054 -4.860 45 3HD1 LEU 5 3HD1 LEU 5 0.129 2.962 -3.351 46 1HD2 LEU 5 1HD2 LEU 5 -2.042 -0.581 -3.945 47 2HD2 LEU 5 2HD2 LEU 5 -2.625 0.823 -4.838 48 3HD2 LEU 5 3HD2 LEU 5 -0.999 0.206 -5.130 49 H ALA 6 H ALA 6 -3.150 1.640 -0.719 50 HA ALA 6 HA ALA 6 -3.130 4.513 -1.430 51 1HB ALA 6 1HB ALA 6 -4.792 2.290 -1.819 52 2HB ALA 6 2HB ALA 6 -5.685 3.325 -0.706 53 3HB ALA 6 3HB ALA 6 -5.156 3.957 -2.265 54 H HIS 7 H HIS 7 -2.439 3.125 1.393 55 HA HIS 7 HA HIS 7 -4.100 5.054 2.987 56 1HB HIS 7 1HB HIS 7 -2.989 2.397 3.930 57 2HB HIS 7 2HB HIS 7 -4.243 3.371 4.692 58 HD1 HIS 7 HD1 HIS 7 -6.368 2.056 4.446 59 HD2 HIS 7 HD2 HIS 7 -4.139 2.034 0.932 60 HE1 HIS 7 HE1 HIS 7 -7.752 0.827 2.707 61 HE2 HIS 7 HE2 HIS 7 -6.412 0.836 0.566 62 H LYS 8 H LYS 8 -0.952 4.005 2.109 63 HA LYS 8 HA LYS 8 0.324 5.155 4.535 64 1HB LYS 8 1HB LYS 8 2.358 4.195 3.500 65 2HB LYS 8 2HB LYS 8 1.068 2.994 3.584 66 1HG LYS 8 1HG LYS 8 0.621 3.122 1.284 67 2HG LYS 8 2HG LYS 8 1.388 4.704 1.128 68 1HD LYS 8 1HD LYS 8 2.932 3.164 0.169 69 2HD LYS 8 2HD LYS 8 3.578 3.534 1.767 70 1HE LYS 8 1HE LYS 8 2.171 1.449 2.534 71 2HE LYS 8 2HE LYS 8 2.239 1.013 0.814 72 1HZ LYS 8 1HZ LYS 8 4.720 1.694 1.085 73 2HZ LYS 8 2HZ LYS 8 4.446 1.363 2.726 74 3HZ LYS 8 3HZ LYS 8 4.214 0.145 1.564 75 H ALA 9 H ALA 9 2.645 6.197 3.428 76 HA ALA 9 HA ALA 9 1.866 8.836 2.638 77 1HB ALA 9 1HB ALA 9 4.110 7.552 3.556 78 2HB ALA 9 2HB ALA 9 4.558 7.879 1.882 79 3HB ALA 9 3HB ALA 9 4.098 9.207 2.947 80 H LEU 10 H LEU 10 0.393 8.279 0.786 81 HA LEU 10 HA LEU 10 1.867 7.549 -1.718 82 1HB LEU 10 1HB LEU 10 0.028 6.083 -1.197 83 2HB LEU 10 2HB LEU 10 -1.038 7.447 -0.857 84 HG LEU 10 HG LEU 10 -0.061 7.888 -3.461 85 1HD1 LEU 10 1HD1 LEU 10 0.622 5.470 -3.411 86 2HD1 LEU 10 2HD1 LEU 10 -1.070 5.046 -3.145 87 3HD1 LEU 10 3HD1 LEU 10 -0.583 5.836 -4.646 88 1HD2 LEU 10 1HD2 LEU 10 -2.492 7.787 -2.064 89 2HD2 LEU 10 2HD2 LEU 10 -2.264 8.303 -3.735 90 3HD2 LEU 10 3HD2 LEU 10 -2.681 6.627 -3.378 91 H ALA 11 H ALA 11 -0.862 9.657 -0.712 92 HA ALA 11 HA ALA 11 -0.102 11.563 -2.882 93 1HB ALA 11 1HB ALA 11 -2.455 10.472 -2.398 94 2HB ALA 11 2HB ALA 11 -2.566 11.728 -1.165 95 3HB ALA 11 3HB ALA 11 -2.364 12.171 -2.860 96 1HN NH2 12 1HN NH2 13 1.718 11.777 -0.802 97 2HN NH2 12 2HN NH2 13 1.396 13.145 0.150 Start of MODEL 15 1 1H ACE 0 1H ACE 14 -2.129 -9.383 3.846 2 2H ACE 0 2H ACE 14 -0.422 -9.186 3.445 3 3H ACE 0 3H ACE 14 -1.599 -9.485 2.166 4 H ILE 1 H ILE 1 0.261 -7.190 2.474 5 HA ILE 1 HA ILE 1 -0.880 -4.836 3.416 6 HB ILE 1 HB ILE 1 0.974 -5.639 1.258 7 1HG1 ILE 1 1HG1 ILE 1 0.960 -3.659 3.545 8 2HG1 ILE 1 2HG1 ILE 1 1.826 -5.195 3.458 9 1HG2 ILE 1 1HG2 ILE 1 -0.719 -3.229 1.012 10 2HG2 ILE 1 2HG2 ILE 1 1.004 -2.901 0.907 11 3HG2 ILE 1 3HG2 ILE 1 0.258 -4.041 -0.208 12 1HD1 ILE 1 1HD1 ILE 1 2.334 -2.827 1.637 13 2HD1 ILE 1 2HD1 ILE 1 3.307 -3.232 3.051 14 3HD1 ILE 1 3HD1 ILE 1 3.248 -4.335 1.675 15 H ASP 2 H ASP 2 -0.980 -5.414 -0.061 16 HA ASP 2 HA ASP 2 -2.684 -5.055 -1.653 17 1HB ASP 2 1HB ASP 2 -3.693 -6.849 -0.224 18 2HB ASP 2 2HB ASP 2 -4.429 -5.592 0.771 19 H TYR 3 H TYR 3 -4.237 -3.797 1.287 20 HA TYR 3 HA TYR 3 -5.082 -1.388 -0.075 21 1HB TYR 3 1HB TYR 3 -6.177 -0.937 2.012 22 2HB TYR 3 2HB TYR 3 -6.269 -2.675 1.741 23 HD1 TYR 3 HD1 TYR 3 -4.638 0.004 3.675 24 HD2 TYR 3 HD2 TYR 3 -5.004 -4.237 3.103 25 HE1 TYR 3 HE1 TYR 3 -3.497 -0.384 5.840 26 HE2 TYR 3 HE2 TYR 3 -3.866 -4.626 5.273 27 HH TYR 3 HH TYR 3 -3.263 -3.601 7.236 28 H TRP 4 H TRP 4 -2.599 -2.018 2.431 29 HA TRP 4 HA TRP 4 -1.715 0.363 3.335 30 1HB TRP 4 1HB TRP 4 -0.099 -1.766 1.939 31 2HB TRP 4 2HB TRP 4 0.652 -0.445 2.807 32 HD1 TRP 4 HD1 TRP 4 -1.935 -3.247 3.516 33 HE1 TRP 4 HE1 TRP 4 -1.593 -4.033 5.936 34 HE3 TRP 4 HE3 TRP 4 1.703 -0.016 4.970 35 HZ2 TRP 4 HZ2 TRP 4 0.006 -3.377 8.199 36 HZ3 TRP 4 HZ3 TRP 4 2.631 -0.104 7.271 37 HH2 TRP 4 HH2 TRP 4 1.784 -1.783 8.890 38 H LEU 5 H LEU 5 -1.317 -0.690 -0.030 39 HA LEU 5 HA LEU 5 0.273 1.180 -1.235 40 1HB LEU 5 1HB LEU 5 -0.691 -0.253 -2.744 41 2HB LEU 5 2HB LEU 5 -2.217 -0.295 -1.869 42 HG LEU 5 HG LEU 5 -2.673 2.036 -2.772 43 1HD1 LEU 5 1HD1 LEU 5 -0.157 2.313 -3.355 44 2HD1 LEU 5 2HD1 LEU 5 -0.535 1.369 -4.795 45 3HD1 LEU 5 3HD1 LEU 5 -1.340 2.913 -4.516 46 1HD2 LEU 5 1HD2 LEU 5 -2.365 -0.382 -4.564 47 2HD2 LEU 5 2HD2 LEU 5 -3.828 0.207 -3.776 48 3HD2 LEU 5 3HD2 LEU 5 -3.132 1.105 -5.126 49 H ALA 6 H ALA 6 -3.209 1.748 -0.577 50 HA ALA 6 HA ALA 6 -2.819 4.668 -0.929 51 1HB ALA 6 1HB ALA 6 -5.218 2.889 -0.350 52 2HB ALA 6 2HB ALA 6 -5.317 4.626 -0.635 53 3HB ALA 6 3HB ALA 6 -4.767 3.552 -1.920 54 H HIS 7 H HIS 7 -5.199 4.611 1.230 55 HA HIS 7 HA HIS 7 -5.242 5.361 3.486 56 1HB HIS 7 1HB HIS 7 -3.435 2.968 3.871 57 2HB HIS 7 2HB HIS 7 -4.798 3.482 4.863 58 HD1 HIS 7 HD1 HIS 7 -6.930 2.223 4.420 59 HD2 HIS 7 HD2 HIS 7 -4.368 2.136 1.138 60 HE1 HIS 7 HE1 HIS 7 -8.032 0.742 2.676 61 HE2 HIS 7 HE2 HIS 7 -6.484 0.694 0.676 62 H LYS 8 H LYS 8 -2.456 4.105 4.811 63 HA LYS 8 HA LYS 8 -0.462 5.059 5.564 64 1HB LYS 8 1HB LYS 8 -0.834 6.323 2.833 65 2HB LYS 8 2HB LYS 8 0.638 6.495 3.786 66 1HG LYS 8 1HG LYS 8 -0.192 3.718 3.663 67 2HG LYS 8 2HG LYS 8 0.016 4.388 2.044 68 1HD LYS 8 1HD LYS 8 2.162 5.328 3.692 69 2HD LYS 8 2HD LYS 8 2.046 3.578 3.873 70 1HE LYS 8 1HE LYS 8 3.513 4.136 1.968 71 2HE LYS 8 2HE LYS 8 2.031 3.363 1.373 72 1HZ LYS 8 1HZ LYS 8 1.948 6.249 1.774 73 2HZ LYS 8 2HZ LYS 8 2.868 5.698 0.455 74 3HZ LYS 8 3HZ LYS 8 1.222 5.302 0.565 75 H ALA 9 H ALA 9 0.518 7.630 5.297 76 HA ALA 9 HA ALA 9 -0.597 9.153 7.297 77 1HB ALA 9 1HB ALA 9 1.188 9.499 5.082 78 2HB ALA 9 2HB ALA 9 0.176 10.938 5.203 79 3HB ALA 9 3HB ALA 9 1.133 10.416 6.588 80 H LEU 10 H LEU 10 -1.616 9.178 3.874 81 HA LEU 10 HA LEU 10 -3.506 10.194 2.858 82 1HB LEU 10 1HB LEU 10 -4.419 8.242 4.035 83 2HB LEU 10 2HB LEU 10 -4.564 9.184 5.520 84 HG LEU 10 HG LEU 10 -5.876 10.712 3.566 85 1HD1 LEU 10 1HD1 LEU 10 -6.221 7.762 3.162 86 2HD1 LEU 10 2HD1 LEU 10 -7.625 8.812 2.974 87 3HD1 LEU 10 3HD1 LEU 10 -6.199 9.059 1.967 88 1HD2 LEU 10 1HD2 LEU 10 -6.884 8.832 5.721 89 2HD2 LEU 10 2HD2 LEU 10 -6.592 10.565 5.871 90 3HD2 LEU 10 3HD2 LEU 10 -7.918 9.977 4.868 91 H ALA 11 H ALA 11 -2.699 12.424 3.018 92 HA ALA 11 HA ALA 11 -3.124 14.088 5.330 93 1HB ALA 11 1HB ALA 11 -2.786 14.675 2.371 94 2HB ALA 11 2HB ALA 11 -2.680 15.893 3.642 95 3HB ALA 11 3HB ALA 11 -1.500 14.583 3.574 96 1HN NH2 12 1HN NH2 13 -4.603 16.241 4.825 97 2HN NH2 12 2HN NH2 13 -6.200 15.882 4.376 Start of MODEL 16 1 1H ACE 0 1H ACE 14 -0.409 -9.120 2.643 2 2H ACE 0 2H ACE 14 -2.141 -9.441 2.732 3 3H ACE 0 3H ACE 14 -1.232 -9.101 4.203 4 H ILE 1 H ILE 1 0.316 -6.947 2.776 5 HA ILE 1 HA ILE 1 -1.053 -4.678 3.578 6 HB ILE 1 HB ILE 1 1.049 -5.359 1.617 7 1HG1 ILE 1 1HG1 ILE 1 2.133 -3.426 2.883 8 2HG1 ILE 1 2HG1 ILE 1 0.675 -3.395 3.880 9 1HG2 ILE 1 1HG2 ILE 1 -0.744 -3.046 1.187 10 2HG2 ILE 1 2HG2 ILE 1 0.968 -2.638 1.247 11 3HG2 ILE 1 3HG2 ILE 1 0.383 -3.814 0.072 12 1HD1 ILE 1 1HD1 ILE 1 1.990 -6.040 3.470 13 2HD1 ILE 1 2HD1 ILE 1 2.800 -4.891 4.534 14 3HD1 ILE 1 3HD1 ILE 1 1.152 -5.408 4.887 15 H ASP 2 H ASP 2 -0.794 -5.256 0.108 16 HA ASP 2 HA ASP 2 -2.364 -4.996 -1.635 17 1HB ASP 2 1HB ASP 2 -3.658 -6.267 0.653 18 2HB ASP 2 2HB ASP 2 -4.809 -5.352 -0.322 19 H TYR 3 H TYR 3 -4.251 -3.803 1.137 20 HA TYR 3 HA TYR 3 -5.035 -1.435 -0.336 21 1HB TYR 3 1HB TYR 3 -6.345 -0.983 1.655 22 2HB TYR 3 2HB TYR 3 -6.432 -2.701 1.294 23 HD1 TYR 3 HD1 TYR 3 -5.255 -4.347 2.681 24 HD2 TYR 3 HD2 TYR 3 -5.124 -0.150 3.577 25 HE1 TYR 3 HE1 TYR 3 -4.391 -4.856 4.950 26 HE2 TYR 3 HE2 TYR 3 -4.263 -0.659 5.843 27 HH TYR 3 HH TYR 3 -4.166 -3.916 7.078 28 H TRP 4 H TRP 4 -3.043 -1.821 2.647 29 HA TRP 4 HA TRP 4 -2.187 0.474 3.568 30 1HB TRP 4 1HB TRP 4 -0.432 -1.582 2.231 31 2HB TRP 4 2HB TRP 4 0.242 -0.264 3.172 32 HD1 TRP 4 HD1 TRP 4 -2.330 -3.122 3.635 33 HE1 TRP 4 HE1 TRP 4 -2.175 -3.936 6.069 34 HE3 TRP 4 HE3 TRP 4 1.129 0.148 5.428 35 HZ2 TRP 4 HZ2 TRP 4 -0.772 -3.288 8.460 36 HZ3 TRP 4 HZ3 TRP 4 1.867 0.036 7.794 37 HH2 TRP 4 HH2 TRP 4 0.919 -1.681 9.314 38 H LEU 5 H LEU 5 -1.006 -0.490 0.357 39 HA LEU 5 HA LEU 5 0.465 1.604 -0.542 40 1HB LEU 5 1HB LEU 5 0.011 -0.203 -1.971 41 2HB LEU 5 2HB LEU 5 -1.731 -0.050 -1.762 42 HG LEU 5 HG LEU 5 -1.606 2.147 -2.986 43 1HD1 LEU 5 1HD1 LEU 5 1.254 1.390 -2.916 44 2HD1 LEU 5 2HD1 LEU 5 0.675 1.956 -4.482 45 3HD1 LEU 5 3HD1 LEU 5 0.517 2.986 -3.059 46 1HD2 LEU 5 1HD2 LEU 5 -2.027 -0.258 -3.961 47 2HD2 LEU 5 2HD2 LEU 5 -1.761 1.085 -5.072 48 3HD2 LEU 5 3HD2 LEU 5 -0.445 -0.032 -4.707 49 H ALA 6 H ALA 6 -3.136 1.643 -0.578 50 HA ALA 6 HA ALA 6 -3.125 4.513 -1.304 51 1HB ALA 6 1HB ALA 6 -5.019 2.227 -1.189 52 2HB ALA 6 2HB ALA 6 -5.720 3.830 -0.963 53 3HB ALA 6 3HB ALA 6 -4.821 3.460 -2.434 54 H HIS 7 H HIS 7 -2.531 3.119 1.554 55 HA HIS 7 HA HIS 7 -4.220 5.078 3.080 56 1HB HIS 7 1HB HIS 7 -3.186 2.433 4.126 57 2HB HIS 7 2HB HIS 7 -4.498 3.416 4.768 58 HD1 HIS 7 HD1 HIS 7 -6.557 2.011 4.438 59 HD2 HIS 7 HD2 HIS 7 -4.149 2.020 1.044 60 HE1 HIS 7 HE1 HIS 7 -7.808 0.713 2.648 61 HE2 HIS 7 HE2 HIS 7 -6.360 0.744 0.577 62 H LYS 8 H LYS 8 -2.717 4.137 5.520 63 HA LYS 8 HA LYS 8 -0.933 5.071 6.767 64 1HB LYS 8 1HB LYS 8 0.537 4.102 4.299 65 2HB LYS 8 2HB LYS 8 1.150 4.158 5.952 66 1HG LYS 8 1HG LYS 8 -1.307 2.548 5.264 67 2HG LYS 8 2HG LYS 8 0.309 1.875 5.055 68 1HD LYS 8 1HD LYS 8 -0.280 1.217 7.242 69 2HD LYS 8 2HD LYS 8 0.721 2.647 7.496 70 1HE LYS 8 1HE LYS 8 -1.000 3.622 8.597 71 2HE LYS 8 2HE LYS 8 -1.975 3.534 7.117 72 1HZ LYS 8 1HZ LYS 8 -2.330 1.128 7.681 73 2HZ LYS 8 2HZ LYS 8 -1.669 1.456 9.211 74 3HZ LYS 8 3HZ LYS 8 -3.099 2.229 8.717 75 H ALA 9 H ALA 9 1.533 5.939 5.220 76 HA ALA 9 HA ALA 9 1.197 8.736 5.267 77 1HB ALA 9 1HB ALA 9 3.042 6.920 3.687 78 2HB ALA 9 2HB ALA 9 3.264 8.666 3.796 79 3HB ALA 9 3HB ALA 9 3.367 7.670 5.249 80 H LEU 10 H LEU 10 0.314 10.185 3.820 81 HA LEU 10 HA LEU 10 -0.014 9.500 0.977 82 1HB LEU 10 1HB LEU 10 -1.897 8.329 1.920 83 2HB LEU 10 2HB LEU 10 -2.314 9.706 2.939 84 HG LEU 10 HG LEU 10 -2.239 10.713 0.308 85 1HD1 LEU 10 1HD1 LEU 10 -2.843 7.901 0.304 86 2HD1 LEU 10 2HD1 LEU 10 -4.296 8.803 -0.124 87 3HD1 LEU 10 3HD1 LEU 10 -2.816 9.021 -1.058 88 1HD2 LEU 10 1HD2 LEU 10 -4.057 10.431 2.540 89 2HD2 LEU 10 2HD2 LEU 10 -4.017 11.682 1.299 90 3HD2 LEU 10 3HD2 LEU 10 -4.924 10.196 1.022 91 H ALA 11 H ALA 11 -1.450 11.687 3.440 92 HA ALA 11 HA ALA 11 -0.537 13.998 1.756 93 1HB ALA 11 1HB ALA 11 -3.112 13.125 2.066 94 2HB ALA 11 2HB ALA 11 -2.992 14.292 3.384 95 3HB ALA 11 3HB ALA 11 -2.678 14.800 1.725 96 1HN NH2 12 1HN NH2 13 -1.197 16.078 3.482 97 2HN NH2 12 2HN NH2 13 -0.376 15.917 4.959 Start of MODEL 17 1 1H ACE 0 1H ACE 14 -0.199 -9.166 3.080 2 2H ACE 0 2H ACE 14 -1.602 -9.512 2.070 3 3H ACE 0 3H ACE 14 -1.783 -9.394 3.821 4 H ILE 1 H ILE 1 0.385 -7.096 2.524 5 HA ILE 1 HA ILE 1 -0.901 -4.823 3.439 6 HB ILE 1 HB ILE 1 1.072 -5.497 1.343 7 1HG1 ILE 1 1HG1 ILE 1 0.854 -3.572 3.667 8 2HG1 ILE 1 2HG1 ILE 1 1.822 -5.045 3.570 9 1HG2 ILE 1 1HG2 ILE 1 -0.725 -3.161 1.058 10 2HG2 ILE 1 2HG2 ILE 1 0.984 -2.758 1.015 11 3HG2 ILE 1 3HG2 ILE 1 0.327 -3.918 -0.134 12 1HD1 ILE 1 1HD1 ILE 1 2.692 -3.555 1.394 13 2HD1 ILE 1 2HD1 ILE 1 2.452 -2.344 2.654 14 3HD1 ILE 1 3HD1 ILE 1 3.528 -3.711 2.939 15 H ASP 2 H ASP 2 -0.861 -5.337 -0.053 16 HA ASP 2 HA ASP 2 -2.525 -5.015 -1.694 17 1HB ASP 2 1HB ASP 2 -3.500 -6.874 -0.310 18 2HB ASP 2 2HB ASP 2 -4.341 -5.657 0.650 19 H TYR 3 H TYR 3 -4.235 -3.872 1.212 20 HA TYR 3 HA TYR 3 -5.110 -1.479 -0.162 21 1HB TYR 3 1HB TYR 3 -6.263 -1.046 1.922 22 2HB TYR 3 2HB TYR 3 -6.379 -2.767 1.559 23 HD1 TYR 3 HD1 TYR 3 -5.102 -4.421 2.841 24 HD2 TYR 3 HD2 TYR 3 -4.880 -0.227 3.745 25 HE1 TYR 3 HE1 TYR 3 -4.071 -4.946 5.035 26 HE2 TYR 3 HE2 TYR 3 -3.854 -0.753 5.939 27 HH TYR 3 HH TYR 3 -3.774 -2.636 7.516 28 H TRP 4 H TRP 4 -2.742 -2.036 2.475 29 HA TRP 4 HA TRP 4 -1.945 0.370 3.392 30 1HB TRP 4 1HB TRP 4 -0.211 -1.716 2.070 31 2HB TRP 4 2HB TRP 4 0.457 -0.382 2.986 32 HD1 TRP 4 HD1 TRP 4 -2.061 -3.282 3.536 33 HE1 TRP 4 HE1 TRP 4 -1.797 -4.090 5.960 34 HE3 TRP 4 HE3 TRP 4 1.375 0.070 5.203 35 HZ2 TRP 4 HZ2 TRP 4 -0.336 -3.405 8.301 36 HZ3 TRP 4 HZ3 TRP 4 2.197 -0.016 7.545 37 HH2 TRP 4 HH2 TRP 4 1.342 -1.753 9.099 38 H LEU 5 H LEU 5 -1.361 -0.725 0.073 39 HA LEU 5 HA LEU 5 0.237 1.112 -1.133 40 1HB LEU 5 1HB LEU 5 -0.889 -0.576 -2.384 41 2HB LEU 5 2HB LEU 5 -2.476 0.014 -1.898 42 HG LEU 5 HG LEU 5 -2.244 1.983 -3.263 43 1HD1 LEU 5 1HD1 LEU 5 0.621 1.084 -3.396 44 2HD1 LEU 5 2HD1 LEU 5 -0.046 2.052 -4.711 45 3HD1 LEU 5 3HD1 LEU 5 -0.024 2.692 -3.067 46 1HD2 LEU 5 1HD2 LEU 5 -1.559 -0.670 -4.478 47 2HD2 LEU 5 2HD2 LEU 5 -3.012 0.309 -4.680 48 3HD2 LEU 5 3HD2 LEU 5 -1.523 0.757 -5.514 49 H ALA 6 H ALA 6 -3.225 1.726 -0.443 50 HA ALA 6 HA ALA 6 -2.848 4.626 -0.944 51 1HB ALA 6 1HB ALA 6 -4.828 3.045 -1.628 52 2HB ALA 6 2HB ALA 6 -5.348 3.252 0.044 53 3HB ALA 6 3HB ALA 6 -5.209 4.654 -1.016 54 H HIS 7 H HIS 7 -5.167 4.632 1.298 55 HA HIS 7 HA HIS 7 -5.129 5.555 3.493 56 1HB HIS 7 1HB HIS 7 -3.414 3.161 4.105 57 2HB HIS 7 2HB HIS 7 -4.862 3.728 4.933 58 HD1 HIS 7 HD1 HIS 7 -6.940 2.416 4.401 59 HD2 HIS 7 HD2 HIS 7 -4.088 2.103 1.382 60 HE1 HIS 7 HE1 HIS 7 -7.863 0.770 2.700 61 HE2 HIS 7 HE2 HIS 7 -6.139 0.585 0.856 62 H LYS 8 H LYS 8 -2.570 4.393 5.075 63 HA LYS 8 HA LYS 8 -0.504 5.275 5.762 64 1HB LYS 8 1HB LYS 8 -0.748 5.645 2.827 65 2HB LYS 8 2HB LYS 8 0.502 6.603 3.617 66 1HG LYS 8 1HG LYS 8 0.308 3.737 4.400 67 2HG LYS 8 2HG LYS 8 0.944 4.086 2.791 68 1HD LYS 8 1HD LYS 8 2.562 5.688 3.832 69 2HD LYS 8 2HD LYS 8 1.986 5.178 5.420 70 1HE LYS 8 1HE LYS 8 2.772 2.929 5.080 71 2HE LYS 8 2HE LYS 8 3.100 3.241 3.364 72 1HZ LYS 8 1HZ LYS 8 4.306 4.986 5.398 73 2HZ LYS 8 2HZ LYS 8 5.008 3.466 5.105 74 3HZ LYS 8 3HZ LYS 8 4.870 4.598 3.846 75 H ALA 9 H ALA 9 0.601 7.424 6.150 76 HA ALA 9 HA ALA 9 -1.254 9.435 7.007 77 1HB ALA 9 1HB ALA 9 1.509 8.791 7.186 78 2HB ALA 9 2HB ALA 9 1.410 10.452 6.600 79 3HB ALA 9 3HB ALA 9 0.629 10.003 8.117 80 H LEU 10 H LEU 10 -2.329 9.454 4.696 81 HA LEU 10 HA LEU 10 -0.894 11.316 2.853 82 1HB LEU 10 1HB LEU 10 -2.000 8.987 2.296 83 2HB LEU 10 2HB LEU 10 -3.495 9.923 2.282 84 HG LEU 10 HG LEU 10 -1.577 11.427 0.828 85 1HD1 LEU 10 1HD1 LEU 10 -1.313 8.497 0.507 86 2HD1 LEU 10 2HD1 LEU 10 -1.488 9.401 -0.998 87 3HD1 LEU 10 3HD1 LEU 10 -0.170 9.781 0.111 88 1HD2 LEU 10 1HD2 LEU 10 -4.063 11.303 0.517 89 2HD2 LEU 10 2HD2 LEU 10 -3.169 11.113 -0.992 90 3HD2 LEU 10 3HD2 LEU 10 -3.856 9.701 -0.190 91 H ALA 11 H ALA 11 -2.845 11.645 5.433 92 HA ALA 11 HA ALA 11 -3.985 14.184 4.438 93 1HB ALA 11 1HB ALA 11 -5.503 11.678 5.025 94 2HB ALA 11 2HB ALA 11 -6.236 13.206 5.512 95 3HB ALA 11 3HB ALA 11 -5.826 12.924 3.820 96 1HN NH2 12 1HN NH2 13 -3.851 15.673 6.150 97 2HN NH2 12 2HN NH2 13 -3.732 15.262 7.792 Start of MODEL 18 1 1H ACE 0 1H ACE 14 -1.993 -9.433 2.455 2 2H ACE 0 2H ACE 14 -1.806 -9.184 4.190 3 3H ACE 0 3H ACE 14 -0.401 -9.091 3.129 4 H ILE 1 H ILE 1 0.234 -7.026 2.739 5 HA ILE 1 HA ILE 1 -1.033 -4.699 3.547 6 HB ILE 1 HB ILE 1 0.972 -5.468 1.505 7 1HG1 ILE 1 1HG1 ILE 1 2.204 -3.623 2.763 8 2HG1 ILE 1 2HG1 ILE 1 0.790 -3.529 3.816 9 1HG2 ILE 1 1HG2 ILE 1 -0.742 -3.087 1.184 10 2HG2 ILE 1 2HG2 ILE 1 0.981 -2.725 1.214 11 3HG2 ILE 1 3HG2 ILE 1 0.338 -3.855 0.023 12 1HD1 ILE 1 1HD1 ILE 1 1.979 -6.224 3.309 13 2HD1 ILE 1 2HD1 ILE 1 2.834 -5.134 4.399 14 3HD1 ILE 1 3HD1 ILE 1 1.171 -5.607 4.750 15 H ASP 2 H ASP 2 -0.876 -5.267 0.074 16 HA ASP 2 HA ASP 2 -2.488 -4.975 -1.624 17 1HB ASP 2 1HB ASP 2 -3.535 -6.605 0.294 18 2HB ASP 2 2HB ASP 2 -4.716 -5.295 0.309 19 H TYR 3 H TYR 3 -4.234 -3.735 1.224 20 HA TYR 3 HA TYR 3 -5.034 -1.353 -0.217 21 1HB TYR 3 1HB TYR 3 -6.258 -0.879 1.810 22 2HB TYR 3 2HB TYR 3 -6.366 -2.605 1.494 23 HD1 TYR 3 HD1 TYR 3 -5.079 -4.219 2.846 24 HD2 TYR 3 HD2 TYR 3 -5.011 -0.008 3.680 25 HE1 TYR 3 HE1 TYR 3 -4.110 -4.675 5.083 26 HE2 TYR 3 HE2 TYR 3 -4.045 -0.463 5.916 27 HH TYR 3 HH TYR 3 -4.100 -3.408 7.368 28 H TRP 4 H TRP 4 -2.917 -1.775 2.669 29 HA TRP 4 HA TRP 4 -1.974 0.497 3.552 30 1HB TRP 4 1HB TRP 4 -0.316 -1.582 2.130 31 2HB TRP 4 2HB TRP 4 0.420 -0.281 3.044 32 HD1 TRP 4 HD1 TRP 4 -2.211 -3.069 3.638 33 HE1 TRP 4 HE1 TRP 4 -1.947 -3.903 6.052 34 HE3 TRP 4 HE3 TRP 4 1.477 0.046 5.233 35 HZ2 TRP 4 HZ2 TRP 4 -0.374 -3.331 8.362 36 HZ3 TRP 4 HZ3 TRP 4 2.353 -0.113 7.549 37 HH2 TRP 4 HH2 TRP 4 1.430 -1.801 9.116 38 H LEU 5 H LEU 5 -0.922 -0.470 0.292 39 HA LEU 5 HA LEU 5 0.502 1.636 -0.660 40 1HB LEU 5 1HB LEU 5 0.056 -0.117 -2.128 41 2HB LEU 5 2HB LEU 5 -1.667 -0.108 -1.772 42 HG LEU 5 HG LEU 5 -1.798 2.125 -2.966 43 1HD1 LEU 5 1HD1 LEU 5 1.063 1.349 -3.546 44 2HD1 LEU 5 2HD1 LEU 5 0.158 2.398 -4.638 45 3HD1 LEU 5 3HD1 LEU 5 0.444 2.897 -2.970 46 1HD2 LEU 5 1HD2 LEU 5 -1.002 -0.452 -4.318 47 2HD2 LEU 5 2HD2 LEU 5 -2.608 0.266 -4.176 48 3HD2 LEU 5 3HD2 LEU 5 -1.418 0.974 -5.269 49 H ALA 6 H ALA 6 -3.098 1.633 -0.686 50 HA ALA 6 HA ALA 6 -3.117 4.523 -1.325 51 1HB ALA 6 1HB ALA 6 -5.286 2.448 -0.878 52 2HB ALA 6 2HB ALA 6 -5.568 4.086 -1.467 53 3HB ALA 6 3HB ALA 6 -4.635 2.949 -2.439 54 H HIS 7 H HIS 7 -2.597 2.962 1.495 55 HA HIS 7 HA HIS 7 -4.287 4.881 3.068 56 1HB HIS 7 1HB HIS 7 -3.262 2.160 3.932 57 2HB HIS 7 2HB HIS 7 -4.505 3.133 4.715 58 HD1 HIS 7 HD1 HIS 7 -6.668 1.915 4.343 59 HD2 HIS 7 HD2 HIS 7 -4.340 1.983 0.896 60 HE1 HIS 7 HE1 HIS 7 -8.039 0.818 2.509 61 HE2 HIS 7 HE2 HIS 7 -6.638 0.883 0.409 62 H LYS 8 H LYS 8 -2.277 3.200 5.128 63 HA LYS 8 HA LYS 8 -0.258 3.722 6.216 64 1HB LYS 8 1HB LYS 8 0.359 5.416 3.790 65 2HB LYS 8 2HB LYS 8 1.484 4.527 4.814 66 1HG LYS 8 1HG LYS 8 -0.340 2.606 3.849 67 2HG LYS 8 2HG LYS 8 0.068 3.616 2.461 68 1HD LYS 8 1HD LYS 8 2.441 3.070 4.017 69 2HD LYS 8 2HD LYS 8 1.639 1.560 3.587 70 1HE LYS 8 1HE LYS 8 1.987 1.862 1.323 71 2HE LYS 8 2HE LYS 8 1.897 3.631 1.443 72 1HZ LYS 8 1HZ LYS 8 3.994 3.242 2.953 73 2HZ LYS 8 2HZ LYS 8 4.152 1.843 2.006 74 3HZ LYS 8 3HZ LYS 8 4.144 3.372 1.265 75 H ALA 9 H ALA 9 1.045 6.381 5.644 76 HA ALA 9 HA ALA 9 -0.090 7.937 7.723 77 1HB ALA 9 1HB ALA 9 1.935 8.139 5.634 78 2HB ALA 9 2HB ALA 9 1.167 9.696 5.944 79 3HB ALA 9 3HB ALA 9 1.946 8.819 7.261 80 H LEU 10 H LEU 10 -0.918 7.725 4.312 81 HA LEU 10 HA LEU 10 -2.531 10.163 4.278 82 1HB LEU 10 1HB LEU 10 -2.274 7.764 2.437 83 2HB LEU 10 2HB LEU 10 -3.165 9.233 2.035 84 HG LEU 10 HG LEU 10 -0.575 9.990 2.990 85 1HD1 LEU 10 1HD1 LEU 10 -0.613 7.498 1.493 86 2HD1 LEU 10 2HD1 LEU 10 0.270 8.750 0.619 87 3HD1 LEU 10 3HD1 LEU 10 0.748 8.316 2.260 88 1HD2 LEU 10 1HD2 LEU 10 -2.373 10.406 0.729 89 2HD2 LEU 10 2HD2 LEU 10 -1.216 11.522 1.455 90 3HD2 LEU 10 3HD2 LEU 10 -0.683 10.379 0.223 91 H ALA 11 H ALA 11 -3.045 6.793 5.065 92 HA ALA 11 HA ALA 11 -4.960 5.696 5.918 93 1HB ALA 11 1HB ALA 11 -4.959 8.366 6.777 94 2HB ALA 11 2HB ALA 11 -6.598 8.091 6.185 95 3HB ALA 11 3HB ALA 11 -5.931 7.055 7.447 96 1HN NH2 12 1HN NH2 13 -5.953 4.569 4.187 97 2HN NH2 12 2HN NH2 13 -7.024 5.272 3.073 Start of MODEL 19 1 1H ACE 0 1H ACE 14 -0.421 -9.187 3.295 2 2H ACE 0 2H ACE 14 -2.040 -9.555 2.698 3 3H ACE 0 3H ACE 14 -1.793 -9.180 4.403 4 H ILE 1 H ILE 1 0.244 -7.139 2.880 5 HA ILE 1 HA ILE 1 -0.957 -4.732 3.482 6 HB ILE 1 HB ILE 1 0.793 -5.624 1.205 7 1HG1 ILE 1 1HG1 ILE 1 1.575 -5.559 3.626 8 2HG1 ILE 1 2HG1 ILE 1 2.550 -4.619 2.492 9 1HG2 ILE 1 1HG2 ILE 1 -0.720 -3.183 1.314 10 2HG2 ILE 1 2HG2 ILE 1 0.988 -2.801 1.521 11 3HG2 ILE 1 3HG2 ILE 1 0.450 -3.694 0.098 12 1HD1 ILE 1 1HD1 ILE 1 1.080 -2.616 3.138 13 2HD1 ILE 1 2HD1 ILE 1 0.502 -3.612 4.473 14 3HD1 ILE 1 3HD1 ILE 1 2.210 -3.189 4.364 15 H ASP 2 H ASP 2 -0.787 -5.271 0.042 16 HA ASP 2 HA ASP 2 -2.392 -5.065 -1.669 17 1HB ASP 2 1HB ASP 2 -3.390 -6.802 0.095 18 2HB ASP 2 2HB ASP 2 -4.560 -5.508 0.346 19 H TYR 3 H TYR 3 -4.211 -3.875 1.162 20 HA TYR 3 HA TYR 3 -5.033 -1.528 -0.321 21 1HB TYR 3 1HB TYR 3 -6.261 -0.995 1.738 22 2HB TYR 3 2HB TYR 3 -6.466 -2.689 1.311 23 HD1 TYR 3 HD1 TYR 3 -5.295 -4.460 2.578 24 HD2 TYR 3 HD2 TYR 3 -5.043 -0.324 3.709 25 HE1 TYR 3 HE1 TYR 3 -4.423 -5.120 4.802 26 HE2 TYR 3 HE2 TYR 3 -4.170 -0.985 5.931 27 HH TYR 3 HH TYR 3 -4.126 -4.322 6.965 28 H TRP 4 H TRP 4 -3.042 -1.829 2.657 29 HA TRP 4 HA TRP 4 -2.154 0.455 3.522 30 1HB TRP 4 1HB TRP 4 -0.403 -1.591 2.161 31 2HB TRP 4 2HB TRP 4 0.258 -0.285 3.126 32 HD1 TRP 4 HD1 TRP 4 -2.287 -3.182 3.538 33 HE1 TRP 4 HE1 TRP 4 -2.130 -4.028 5.960 34 HE3 TRP 4 HE3 TRP 4 1.120 0.111 5.398 35 HZ2 TRP 4 HZ2 TRP 4 -0.748 -3.399 8.367 36 HZ3 TRP 4 HZ3 TRP 4 1.848 -0.029 7.767 37 HH2 TRP 4 HH2 TRP 4 0.917 -1.782 9.254 38 H LEU 5 H LEU 5 -0.951 -0.517 0.315 39 HA LEU 5 HA LEU 5 0.468 1.602 -0.600 40 1HB LEU 5 1HB LEU 5 0.095 -0.165 -2.071 41 2HB LEU 5 2HB LEU 5 -1.642 -0.170 -1.783 42 HG LEU 5 HG LEU 5 -1.749 2.052 -2.997 43 1HD1 LEU 5 1HD1 LEU 5 0.689 2.568 -2.712 44 2HD1 LEU 5 2HD1 LEU 5 1.056 1.267 -3.845 45 3HD1 LEU 5 3HD1 LEU 5 0.151 2.679 -4.388 46 1HD2 LEU 5 1HD2 LEU 5 -2.336 -0.116 -4.053 47 2HD2 LEU 5 2HD2 LEU 5 -1.610 0.993 -5.216 48 3HD2 LEU 5 3HD2 LEU 5 -0.653 -0.325 -4.538 49 H ALA 6 H ALA 6 -3.125 1.584 -0.507 50 HA ALA 6 HA ALA 6 -3.201 4.410 -1.376 51 1HB ALA 6 1HB ALA 6 -4.744 2.297 -1.905 52 2HB ALA 6 2HB ALA 6 -5.596 2.873 -0.472 53 3HB ALA 6 3HB ALA 6 -5.407 3.931 -1.870 54 H HIS 7 H HIS 7 -2.215 3.475 1.450 55 HA HIS 7 HA HIS 7 -3.978 5.379 2.959 56 1HB HIS 7 1HB HIS 7 -2.752 2.926 4.218 57 2HB HIS 7 2HB HIS 7 -4.141 3.862 4.763 58 HD1 HIS 7 HD1 HIS 7 -6.223 2.498 4.452 59 HD2 HIS 7 HD2 HIS 7 -3.523 1.928 1.340 60 HE1 HIS 7 HE1 HIS 7 -7.327 0.893 2.819 61 HE2 HIS 7 HE2 HIS 7 -5.694 0.558 0.915 62 H LYS 8 H LYS 8 -0.772 3.995 2.468 63 HA LYS 8 HA LYS 8 0.657 5.126 4.619 64 1HB LYS 8 1HB LYS 8 1.377 4.648 1.711 65 2HB LYS 8 2HB LYS 8 2.564 5.013 2.965 66 1HG LYS 8 1HG LYS 8 1.662 3.030 4.258 67 2HG LYS 8 2HG LYS 8 0.721 2.615 2.825 68 1HD LYS 8 1HD LYS 8 2.868 1.381 2.886 69 2HD LYS 8 2HD LYS 8 2.783 2.462 1.494 70 1HE LYS 8 1HE LYS 8 4.239 4.057 2.509 71 2HE LYS 8 2HE LYS 8 4.074 3.300 4.105 72 1HZ LYS 8 1HZ LYS 8 4.976 1.643 1.863 73 2HZ LYS 8 2HZ LYS 8 6.094 2.720 2.553 74 3HZ LYS 8 3HZ LYS 8 5.363 1.530 3.514 75 H ALA 9 H ALA 9 2.556 6.857 3.530 76 HA ALA 9 HA ALA 9 1.231 9.411 3.693 77 1HB ALA 9 1HB ALA 9 3.866 8.284 3.664 78 2HB ALA 9 2HB ALA 9 3.820 9.608 2.500 79 3HB ALA 9 3HB ALA 9 3.380 9.897 4.184 80 H LEU 10 H LEU 10 -0.249 8.396 1.733 81 HA LEU 10 HA LEU 10 0.934 9.254 -0.876 82 1HB LEU 10 1HB LEU 10 -0.610 7.056 0.023 83 2HB LEU 10 2HB LEU 10 -1.672 8.011 -1.013 84 HG LEU 10 HG LEU 10 -0.381 6.324 -2.305 85 1HD1 LEU 10 1HD1 LEU 10 -0.856 8.949 -2.940 86 2HD1 LEU 10 2HD1 LEU 10 0.882 8.829 -3.219 87 3HD1 LEU 10 3HD1 LEU 10 -0.225 7.751 -4.070 88 1HD2 LEU 10 1HD2 LEU 10 1.672 6.946 -0.603 89 2HD2 LEU 10 2HD2 LEU 10 1.885 6.110 -2.141 90 3HD2 LEU 10 3HD2 LEU 10 2.137 7.853 -2.043 91 H ALA 11 H ALA 11 -0.771 10.632 1.559 92 HA ALA 11 HA ALA 11 -1.677 12.886 0.097 93 1HB ALA 11 1HB ALA 11 -3.235 10.541 -0.279 94 2HB ALA 11 2HB ALA 11 -4.196 11.629 0.721 95 3HB ALA 11 3HB ALA 11 -3.600 12.170 -0.849 96 1HN NH2 12 1HN NH2 13 -0.993 13.974 2.070 97 2HN NH2 12 2HN NH2 13 -1.872 13.865 3.517 Start of MODEL 20 1 1H ACE 0 1H ACE 14 -2.293 -9.483 3.056 2 2H ACE 0 2H ACE 14 -0.946 -9.104 4.130 3 3H ACE 0 3H ACE 14 -0.674 -9.257 2.394 4 H ILE 1 H ILE 1 0.282 -7.011 2.803 5 HA ILE 1 HA ILE 1 -1.089 -4.737 3.579 6 HB ILE 1 HB ILE 1 1.028 -5.419 1.624 7 1HG1 ILE 1 1HG1 ILE 1 2.131 -3.532 2.935 8 2HG1 ILE 1 2HG1 ILE 1 0.666 -3.485 3.919 9 1HG2 ILE 1 1HG2 ILE 1 -0.752 -3.094 1.231 10 2HG2 ILE 1 2HG2 ILE 1 0.959 -2.684 1.320 11 3HG2 ILE 1 3HG2 ILE 1 0.390 -3.834 0.112 12 1HD1 ILE 1 1HD1 ILE 1 1.836 -6.175 3.509 13 2HD1 ILE 1 2HD1 ILE 1 2.798 -5.070 4.491 14 3HD1 ILE 1 3HD1 ILE 1 1.144 -5.456 4.964 15 H ASP 2 H ASP 2 -0.784 -5.279 0.110 16 HA ASP 2 HA ASP 2 -2.338 -5.022 -1.647 17 1HB ASP 2 1HB ASP 2 -3.730 -6.216 0.665 18 2HB ASP 2 2HB ASP 2 -4.803 -5.425 -0.490 19 H TYR 3 H TYR 3 -4.233 -3.834 1.129 20 HA TYR 3 HA TYR 3 -5.021 -1.470 -0.351 21 1HB TYR 3 1HB TYR 3 -6.320 -0.997 1.647 22 2HB TYR 3 2HB TYR 3 -6.433 -2.712 1.274 23 HD1 TYR 3 HD1 TYR 3 -5.299 -4.385 2.661 24 HD2 TYR 3 HD2 TYR 3 -5.075 -0.195 3.573 25 HE1 TYR 3 HE1 TYR 3 -4.448 -4.921 4.928 26 HE2 TYR 3 HE2 TYR 3 -4.223 -0.730 5.836 27 HH TYR 3 HH TYR 3 -3.315 -2.399 7.108 28 H TRP 4 H TRP 4 -3.050 -1.834 2.644 29 HA TRP 4 HA TRP 4 -2.188 0.447 3.565 30 1HB TRP 4 1HB TRP 4 -0.420 -1.591 2.219 31 2HB TRP 4 2HB TRP 4 0.241 -0.283 3.180 32 HD1 TRP 4 HD1 TRP 4 -2.340 -3.145 3.603 33 HE1 TRP 4 HE1 TRP 4 -2.192 -3.992 6.025 34 HE3 TRP 4 HE3 TRP 4 1.137 0.079 5.440 35 HZ2 TRP 4 HZ2 TRP 4 -0.786 -3.384 8.429 36 HZ3 TRP 4 HZ3 TRP 4 1.873 -0.068 7.804 37 HH2 TRP 4 HH2 TRP 4 0.915 -1.799 9.302 38 H LEU 5 H LEU 5 -0.987 -0.481 0.346 39 HA LEU 5 HA LEU 5 0.461 1.629 -0.540 40 1HB LEU 5 1HB LEU 5 0.063 -0.080 -2.058 41 2HB LEU 5 2HB LEU 5 -1.664 -0.114 -1.721 42 HG LEU 5 HG LEU 5 -1.824 2.139 -2.887 43 1HD1 LEU 5 1HD1 LEU 5 1.058 1.667 -2.991 44 2HD1 LEU 5 2HD1 LEU 5 0.380 1.980 -4.589 45 3HD1 LEU 5 3HD1 LEU 5 0.157 3.153 -3.290 46 1HD2 LEU 5 1HD2 LEU 5 -2.126 -0.318 -3.850 47 2HD2 LEU 5 2HD2 LEU 5 -2.176 1.078 -4.926 48 3HD2 LEU 5 3HD2 LEU 5 -0.703 0.116 -4.796 49 H ALA 6 H ALA 6 -3.142 1.667 -0.600 50 HA ALA 6 HA ALA 6 -3.122 4.550 -1.267 51 1HB ALA 6 1HB ALA 6 -4.652 2.539 -2.078 52 2HB ALA 6 2HB ALA 6 -5.575 2.950 -0.632 53 3HB ALA 6 3HB ALA 6 -5.326 4.158 -1.892 54 H HIS 7 H HIS 7 -2.395 3.294 1.541 55 HA HIS 7 HA HIS 7 -4.213 5.106 3.104 56 1HB HIS 7 1HB HIS 7 -2.992 2.518 4.099 57 2HB HIS 7 2HB HIS 7 -4.320 3.430 4.810 58 HD1 HIS 7 HD1 HIS 7 -6.401 2.064 4.487 59 HD2 HIS 7 HD2 HIS 7 -3.983 2.008 1.101 60 HE1 HIS 7 HE1 HIS 7 -7.646 0.726 2.721 61 HE2 HIS 7 HE2 HIS 7 -6.190 0.710 0.656 62 H LYS 8 H LYS 8 -2.664 4.358 5.533 63 HA LYS 8 HA LYS 8 -0.764 5.086 6.707 64 1HB LYS 8 1HB LYS 8 0.520 5.277 3.974 65 2HB LYS 8 2HB LYS 8 1.312 4.949 5.515 66 1HG LYS 8 1HG LYS 8 -0.790 3.119 4.337 67 2HG LYS 8 2HG LYS 8 0.934 2.915 4.035 68 1HD LYS 8 1HD LYS 8 -0.200 3.099 6.831 69 2HD LYS 8 2HD LYS 8 -0.029 1.562 5.982 70 1HE LYS 8 1HE LYS 8 2.254 1.553 6.198 71 2HE LYS 8 2HE LYS 8 2.379 3.308 5.967 72 1HZ LYS 8 1HZ LYS 8 1.190 2.050 8.379 73 2HZ LYS 8 2HZ LYS 8 2.813 2.544 8.292 74 3HZ LYS 8 3HZ LYS 8 1.571 3.690 8.153 75 H ALA 9 H ALA 9 -2.610 6.921 4.865 76 HA ALA 9 HA ALA 9 -0.966 9.384 4.825 77 1HB ALA 9 1HB ALA 9 -2.619 8.553 3.024 78 2HB ALA 9 2HB ALA 9 -3.892 9.050 4.137 79 3HB ALA 9 3HB ALA 9 -2.758 10.244 3.506 80 H LEU 10 H LEU 10 -3.802 8.017 6.448 81 HA LEU 10 HA LEU 10 -4.123 10.408 8.160 82 1HB LEU 10 1HB LEU 10 -6.105 9.371 7.284 83 2HB LEU 10 2HB LEU 10 -5.563 7.767 7.778 84 HG LEU 10 HG LEU 10 -5.525 9.165 10.162 85 1HD1 LEU 10 1HD1 LEU 10 -7.414 10.439 8.291 86 2HD1 LEU 10 2HD1 LEU 10 -8.128 9.967 9.834 87 3HD1 LEU 10 3HD1 LEU 10 -6.739 11.052 9.801 88 1HD2 LEU 10 1HD2 LEU 10 -7.705 7.491 8.883 89 2HD2 LEU 10 2HD2 LEU 10 -6.398 6.922 9.920 90 3HD2 LEU 10 3HD2 LEU 10 -7.684 7.924 10.593 91 H ALA 11 H ALA 11 -2.754 7.185 8.283 92 HA ALA 11 HA ALA 11 -2.701 6.844 11.139 93 1HB ALA 11 1HB ALA 11 -2.145 5.354 8.923 94 2HB ALA 11 2HB ALA 11 -0.514 5.721 9.483 95 3HB ALA 11 3HB ALA 11 -1.648 4.896 10.552 96 1HN NH2 12 1HN NH2 13 -0.341 6.699 12.243 97 2HN NH2 12 2HN NH2 13 0.642 8.065 12.017 Start of MODEL 21 1 1H ACE 0 1H ACE 14 -1.935 -9.396 2.753 2 2H ACE 0 2H ACE 14 -1.351 -9.044 4.379 3 3H ACE 0 3H ACE 14 -0.235 -9.002 3.014 4 H ILE 1 H ILE 1 0.363 -6.857 2.917 5 HA ILE 1 HA ILE 1 -1.058 -4.597 3.652 6 HB ILE 1 HB ILE 1 1.088 -5.283 1.738 7 1HG1 ILE 1 1HG1 ILE 1 2.109 -3.289 2.962 8 2HG1 ILE 1 2HG1 ILE 1 0.635 -3.255 3.933 9 1HG2 ILE 1 1HG2 ILE 1 -0.751 -3.020 1.221 10 2HG2 ILE 1 2HG2 ILE 1 0.953 -2.580 1.280 11 3HG2 ILE 1 3HG2 ILE 1 0.398 -3.803 0.139 12 1HD1 ILE 1 1HD1 ILE 1 2.002 -5.886 3.633 13 2HD1 ILE 1 2HD1 ILE 1 2.777 -4.689 4.669 14 3HD1 ILE 1 3HD1 ILE 1 1.132 -5.222 5.016 15 H ASP 2 H ASP 2 -0.756 -5.260 0.199 16 HA ASP 2 HA ASP 2 -2.319 -5.083 -1.560 17 1HB ASP 2 1HB ASP 2 -3.688 -6.206 0.799 18 2HB ASP 2 2HB ASP 2 -4.775 -5.466 -0.376 19 H TYR 3 H TYR 3 -4.242 -3.822 1.161 20 HA TYR 3 HA TYR 3 -5.037 -1.517 -0.406 21 1HB TYR 3 1HB TYR 3 -6.320 -0.949 1.606 22 2HB TYR 3 2HB TYR 3 -6.498 -2.657 1.219 23 HD1 TYR 3 HD1 TYR 3 -5.360 -4.384 2.578 24 HD2 TYR 3 HD2 TYR 3 -5.146 -0.213 3.582 25 HE1 TYR 3 HE1 TYR 3 -4.552 -4.971 4.849 26 HE2 TYR 3 HE2 TYR 3 -4.342 -0.800 5.852 27 HH TYR 3 HH TYR 3 -4.137 -2.508 7.342 28 H TRP 4 H TRP 4 -3.109 -1.761 2.624 29 HA TRP 4 HA TRP 4 -2.273 0.555 3.476 30 1HB TRP 4 1HB TRP 4 -0.475 -1.518 2.227 31 2HB TRP 4 2HB TRP 4 0.162 -0.176 3.159 32 HD1 TRP 4 HD1 TRP 4 -2.378 -3.063 3.607 33 HE1 TRP 4 HE1 TRP 4 -2.289 -3.821 6.062 34 HE3 TRP 4 HE3 TRP 4 0.951 0.320 5.441 35 HZ2 TRP 4 HZ2 TRP 4 -0.984 -3.090 8.485 36 HZ3 TRP 4 HZ3 TRP 4 1.607 0.274 7.833 37 HH2 TRP 4 HH2 TRP 4 0.642 -1.428 9.359 38 H LEU 5 H LEU 5 -1.026 -0.477 0.305 39 HA LEU 5 HA LEU 5 0.428 1.623 -0.614 40 1HB LEU 5 1HB LEU 5 0.080 -0.148 -2.077 41 2HB LEU 5 2HB LEU 5 -1.655 -0.181 -1.785 42 HG LEU 5 HG LEU 5 -1.791 2.034 -3.029 43 1HD1 LEU 5 1HD1 LEU 5 0.997 1.880 -2.822 44 2HD1 LEU 5 2HD1 LEU 5 0.661 1.517 -4.514 45 3HD1 LEU 5 3HD1 LEU 5 0.086 3.025 -3.806 46 1HD2 LEU 5 1HD2 LEU 5 -1.134 -0.647 -4.133 47 2HD2 LEU 5 2HD2 LEU 5 -2.567 0.350 -4.381 48 3HD2 LEU 5 3HD2 LEU 5 -1.088 0.696 -5.276 49 H ALA 6 H ALA 6 -3.164 1.625 -0.535 50 HA ALA 6 HA ALA 6 -3.232 4.434 -1.461 51 1HB ALA 6 1HB ALA 6 -5.185 2.217 -0.914 52 2HB ALA 6 2HB ALA 6 -5.771 3.870 -1.093 53 3HB ALA 6 3HB ALA 6 -4.896 3.097 -2.415 54 H HIS 7 H HIS 7 -2.318 3.440 1.406 55 HA HIS 7 HA HIS 7 -3.901 5.521 2.863 56 1HB HIS 7 1HB HIS 7 -3.134 2.989 4.275 57 2HB HIS 7 2HB HIS 7 -4.514 4.041 4.558 58 HD1 HIS 7 HD1 HIS 7 -6.574 2.692 4.099 59 HD2 HIS 7 HD2 HIS 7 -3.595 1.965 1.284 60 HE1 HIS 7 HE1 HIS 7 -7.550 1.052 2.421 61 HE2 HIS 7 HE2 HIS 7 -5.744 0.606 0.705 62 H LYS 8 H LYS 8 -1.523 6.315 2.029 63 HA LYS 8 HA LYS 8 0.478 5.655 4.153 64 1HB LYS 8 1HB LYS 8 0.675 6.895 1.390 65 2HB LYS 8 2HB LYS 8 2.053 6.672 2.470 66 1HG LYS 8 1HG LYS 8 0.247 4.373 1.710 67 2HG LYS 8 2HG LYS 8 1.638 4.826 0.723 68 1HD LYS 8 1HD LYS 8 2.716 4.789 3.257 69 2HD LYS 8 2HD LYS 8 1.556 3.463 3.327 70 1HE LYS 8 1HE LYS 8 3.187 2.227 2.316 71 2HE LYS 8 2HE LYS 8 2.754 3.114 0.841 72 1HZ LYS 8 1HZ LYS 8 4.260 4.918 1.652 73 2HZ LYS 8 2HZ LYS 8 4.812 3.847 2.851 74 3HZ LYS 8 3HZ LYS 8 5.055 3.486 1.208 75 H ALA 9 H ALA 9 2.030 8.023 3.768 76 HA ALA 9 HA ALA 9 0.780 9.838 5.595 77 1HB ALA 9 1HB ALA 9 3.250 9.447 5.036 78 2HB ALA 9 2HB ALA 9 2.984 10.453 3.612 79 3HB ALA 9 3HB ALA 9 2.764 11.132 5.225 80 H LEU 10 H LEU 10 -1.108 10.871 4.989 81 HA LEU 10 HA LEU 10 -1.001 12.769 2.753 82 1HB LEU 10 1HB LEU 10 -2.633 11.690 1.397 83 2HB LEU 10 2HB LEU 10 -1.528 10.402 1.875 84 HG LEU 10 HG LEU 10 -3.395 10.496 3.947 85 1HD1 LEU 10 1HD1 LEU 10 -4.681 11.940 2.176 86 2HD1 LEU 10 2HD1 LEU 10 -4.963 10.391 1.382 87 3HD1 LEU 10 3HD1 LEU 10 -5.542 10.657 3.027 88 1HD2 LEU 10 1HD2 LEU 10 -2.322 8.672 2.116 89 2HD2 LEU 10 2HD2 LEU 10 -3.387 8.287 3.469 90 3HD2 LEU 10 3HD2 LEU 10 -4.065 8.569 1.866 91 H ALA 11 H ALA 11 -3.212 13.933 2.604 92 HA ALA 11 HA ALA 11 -4.890 15.175 3.713 93 1HB ALA 11 1HB ALA 11 -4.957 12.417 4.921 94 2HB ALA 11 2HB ALA 11 -6.061 13.664 5.502 95 3HB ALA 11 3HB ALA 11 -6.107 13.162 3.811 96 1HN NH2 12 1HN NH2 13 -5.604 15.365 6.417 97 2HN NH2 12 2HN NH2 13 -4.263 15.820 7.351 Start of MODEL 22 1 1H ACE 0 1H ACE 14 -0.727 -9.387 2.252 2 2H ACE 0 2H ACE 14 -2.309 -9.601 3.000 3 3H ACE 0 3H ACE 14 -0.904 -9.237 4.000 4 H ILE 1 H ILE 1 0.276 -7.142 2.679 5 HA ILE 1 HA ILE 1 -1.072 -4.867 3.505 6 HB ILE 1 HB ILE 1 1.000 -5.532 1.482 7 1HG1 ILE 1 1HG1 ILE 1 0.717 -3.692 3.871 8 2HG1 ILE 1 2HG1 ILE 1 1.665 -5.177 3.759 9 1HG2 ILE 1 1HG2 ILE 1 -0.775 -3.190 1.211 10 2HG2 ILE 1 2HG2 ILE 1 0.930 -2.767 1.294 11 3HG2 ILE 1 3HG2 ILE 1 0.359 -3.875 0.052 12 1HD1 ILE 1 1HD1 ILE 1 2.500 -3.422 1.661 13 2HD1 ILE 1 2HD1 ILE 1 2.493 -2.514 3.173 14 3HD1 ILE 1 3HD1 ILE 1 3.435 -3.998 3.040 15 H ASP 2 H ASP 2 -0.819 -5.323 0.022 16 HA ASP 2 HA ASP 2 -2.409 -5.041 -1.698 17 1HB ASP 2 1HB ASP 2 -3.420 -6.865 -0.146 18 2HB ASP 2 2HB ASP 2 -4.481 -5.579 0.431 19 H TYR 3 H TYR 3 -4.209 -3.884 1.165 20 HA TYR 3 HA TYR 3 -5.046 -1.508 -0.271 21 1HB TYR 3 1HB TYR 3 -6.247 -1.017 1.801 22 2HB TYR 3 2HB TYR 3 -6.430 -2.717 1.386 23 HD1 TYR 3 HD1 TYR 3 -5.202 -4.462 2.651 24 HD2 TYR 3 HD2 TYR 3 -5.011 -0.313 3.746 25 HE1 TYR 3 HE1 TYR 3 -4.297 -5.086 4.875 26 HE2 TYR 3 HE2 TYR 3 -4.105 -0.936 5.965 27 HH TYR 3 HH TYR 3 -4.386 -3.567 7.384 28 H TRP 4 H TRP 4 -3.014 -1.865 2.678 29 HA TRP 4 HA TRP 4 -2.085 0.384 3.572 30 1HB TRP 4 1HB TRP 4 -0.386 -1.651 2.135 31 2HB TRP 4 2HB TRP 4 0.317 -0.368 3.100 32 HD1 TRP 4 HD1 TRP 4 -2.289 -3.214 3.565 33 HE1 TRP 4 HE1 TRP 4 -2.054 -4.106 5.965 34 HE3 TRP 4 HE3 TRP 4 1.304 -0.073 5.317 35 HZ2 TRP 4 HZ2 TRP 4 -0.546 -3.558 8.324 36 HZ3 TRP 4 HZ3 TRP 4 2.132 -0.268 7.648 37 HH2 TRP 4 HH2 TRP 4 1.210 -2.012 9.153 38 H LEU 5 H LEU 5 -0.901 -0.529 0.346 39 HA LEU 5 HA LEU 5 0.495 1.603 -0.556 40 1HB LEU 5 1HB LEU 5 0.116 -0.150 -2.043 41 2HB LEU 5 2HB LEU 5 -1.620 -0.154 -1.750 42 HG LEU 5 HG LEU 5 -1.735 2.075 -2.939 43 1HD1 LEU 5 1HD1 LEU 5 1.111 1.767 -2.800 44 2HD1 LEU 5 2HD1 LEU 5 0.637 1.770 -4.498 45 3HD1 LEU 5 3HD1 LEU 5 0.192 3.121 -3.455 46 1HD2 LEU 5 1HD2 LEU 5 -2.294 -0.098 -4.018 47 2HD2 LEU 5 2HD2 LEU 5 -1.605 1.050 -5.166 48 3HD2 LEU 5 3HD2 LEU 5 -0.612 -0.259 -4.523 49 H ALA 6 H ALA 6 -3.104 1.584 -0.515 50 HA ALA 6 HA ALA 6 -3.149 4.431 -1.310 51 1HB ALA 6 1HB ALA 6 -4.697 2.285 -1.861 52 2HB ALA 6 2HB ALA 6 -5.606 2.967 -0.513 53 3HB ALA 6 3HB ALA 6 -5.294 3.943 -1.949 54 H HIS 7 H HIS 7 -2.214 3.477 1.513 55 HA HIS 7 HA HIS 7 -4.072 5.296 3.014 56 1HB HIS 7 1HB HIS 7 -2.749 2.852 4.208 57 2HB HIS 7 2HB HIS 7 -4.127 3.758 4.829 58 HD1 HIS 7 HD1 HIS 7 -6.214 2.402 4.535 59 HD2 HIS 7 HD2 HIS 7 -3.600 1.933 1.332 60 HE1 HIS 7 HE1 HIS 7 -7.359 0.842 2.890 61 HE2 HIS 7 HE2 HIS 7 -5.777 0.560 0.933 62 H LYS 8 H LYS 8 -1.062 3.542 3.849 63 HA LYS 8 HA LYS 8 0.869 4.367 4.936 64 1HB LYS 8 1HB LYS 8 0.366 6.440 2.773 65 2HB LYS 8 2HB LYS 8 1.925 6.092 3.524 66 1HG LYS 8 1HG LYS 8 0.329 3.923 2.165 67 2HG LYS 8 2HG LYS 8 1.425 4.963 1.254 68 1HD LYS 8 1HD LYS 8 3.228 3.840 2.003 69 2HD LYS 8 2HD LYS 8 2.695 3.996 3.677 70 1HE LYS 8 1HE LYS 8 1.703 1.920 3.691 71 2HE LYS 8 2HE LYS 8 1.205 2.038 1.992 72 1HZ LYS 8 1HZ LYS 8 4.060 1.912 2.736 73 2HZ LYS 8 2HZ LYS 8 3.150 0.488 2.562 74 3HZ LYS 8 3HZ LYS 8 3.333 1.542 1.246 75 H ALA 9 H ALA 9 1.414 7.343 4.792 76 HA ALA 9 HA ALA 9 0.029 8.053 7.300 77 1HB ALA 9 1HB ALA 9 2.547 8.369 6.437 78 2HB ALA 9 2HB ALA 9 1.882 9.889 5.841 79 3HB ALA 9 3HB ALA 9 1.808 9.509 7.562 80 H LEU 10 H LEU 10 -1.616 7.933 4.872 81 HA LEU 10 HA LEU 10 -2.578 10.759 4.877 82 1HB LEU 10 1HB LEU 10 -1.516 9.118 2.621 83 2HB LEU 10 2HB LEU 10 -2.906 10.149 2.279 84 HG LEU 10 HG LEU 10 -1.224 11.780 3.786 85 1HD1 LEU 10 1HD1 LEU 10 0.350 10.028 1.884 86 2HD1 LEU 10 2HD1 LEU 10 0.921 11.607 2.421 87 3HD1 LEU 10 3HD1 LEU 10 0.664 10.316 3.595 88 1HD2 LEU 10 1HD2 LEU 10 -2.631 12.150 1.633 89 2HD2 LEU 10 2HD2 LEU 10 -1.154 13.094 1.823 90 3HD2 LEU 10 3HD2 LEU 10 -1.168 11.679 0.770 91 H ALA 11 H ALA 11 -4.820 10.857 3.847 92 HA ALA 11 HA ALA 11 -6.392 8.484 4.716 93 1HB ALA 11 1HB ALA 11 -6.627 11.205 5.085 94 2HB ALA 11 2HB ALA 11 -7.761 10.917 3.765 95 3HB ALA 11 3HB ALA 11 -7.945 10.052 5.291 96 1HN NH2 12 1HN NH2 13 -8.686 9.078 3.007 97 2HN NH2 12 2HN NH2 13 -8.275 8.641 1.419 Start of MODEL 23 1 1H ACE 0 1H ACE 14 -0.605 -9.102 3.882 2 2H ACE 0 2H ACE 14 -0.848 -9.327 2.150 3 3H ACE 0 3H ACE 14 -2.208 -9.489 3.260 4 H ILE 1 H ILE 1 0.332 -7.010 2.720 5 HA ILE 1 HA ILE 1 -1.057 -4.763 3.542 6 HB ILE 1 HB ILE 1 1.054 -5.404 1.573 7 1HG1 ILE 1 1HG1 ILE 1 2.113 -3.468 2.865 8 2HG1 ILE 1 2HG1 ILE 1 0.657 -3.474 3.863 9 1HG2 ILE 1 1HG2 ILE 1 -0.761 -3.100 1.175 10 2HG2 ILE 1 2HG2 ILE 1 0.950 -2.683 1.230 11 3HG2 ILE 1 3HG2 ILE 1 0.365 -3.849 0.046 12 1HD1 ILE 1 1HD1 ILE 1 2.203 -6.016 3.387 13 2HD1 ILE 1 2HD1 ILE 1 2.687 -4.890 4.656 14 3HD1 ILE 1 3HD1 ILE 1 1.088 -5.631 4.697 15 H ASP 2 H ASP 2 -0.796 -5.299 0.064 16 HA ASP 2 HA ASP 2 -2.375 -5.039 -1.671 17 1HB ASP 2 1HB ASP 2 -3.563 -6.465 0.520 18 2HB ASP 2 2HB ASP 2 -4.787 -5.416 -0.196 19 H TYR 3 H TYR 3 -4.245 -3.873 1.133 20 HA TYR 3 HA TYR 3 -5.055 -1.513 -0.341 21 1HB TYR 3 1HB TYR 3 -6.307 -1.014 1.705 22 2HB TYR 3 2HB TYR 3 -6.485 -2.711 1.276 23 HD1 TYR 3 HD1 TYR 3 -5.300 -4.467 2.565 24 HD2 TYR 3 HD2 TYR 3 -5.128 -0.324 3.684 25 HE1 TYR 3 HE1 TYR 3 -4.458 -5.106 4.808 26 HE2 TYR 3 HE2 TYR 3 -4.292 -0.964 5.928 27 HH TYR 3 HH TYR 3 -4.288 -2.871 7.409 28 H TRP 4 H TRP 4 -3.092 -1.845 2.661 29 HA TRP 4 HA TRP 4 -2.201 0.433 3.547 30 1HB TRP 4 1HB TRP 4 -0.447 -1.625 2.208 31 2HB TRP 4 2HB TRP 4 0.216 -0.321 3.176 32 HD1 TRP 4 HD1 TRP 4 -2.358 -3.192 3.572 33 HE1 TRP 4 HE1 TRP 4 -2.223 -4.040 5.997 34 HE3 TRP 4 HE3 TRP 4 1.070 0.067 5.450 35 HZ2 TRP 4 HZ2 TRP 4 -0.848 -3.422 8.413 36 HZ3 TRP 4 HZ3 TRP 4 1.784 -0.080 7.823 37 HH2 TRP 4 HH2 TRP 4 0.827 -1.821 9.306 38 H LEU 5 H LEU 5 -0.951 -0.542 0.359 39 HA LEU 5 HA LEU 5 0.484 1.596 -0.509 40 1HB LEU 5 1HB LEU 5 0.213 -0.171 -1.992 41 2HB LEU 5 2HB LEU 5 -1.524 -0.254 -1.733 42 HG LEU 5 HG LEU 5 -1.045 2.274 -2.917 43 1HD1 LEU 5 1HD1 LEU 5 1.196 1.081 -3.503 44 2HD1 LEU 5 2HD1 LEU 5 0.209 0.129 -4.613 45 3HD1 LEU 5 3HD1 LEU 5 0.304 1.881 -4.796 46 1HD2 LEU 5 1HD2 LEU 5 -2.725 0.074 -3.170 47 2HD2 LEU 5 2HD2 LEU 5 -2.790 1.531 -4.163 48 3HD2 LEU 5 3HD2 LEU 5 -1.885 0.123 -4.719 49 H ALA 6 H ALA 6 -3.105 1.529 -0.452 50 HA ALA 6 HA ALA 6 -3.218 4.335 -1.388 51 1HB ALA 6 1HB ALA 6 -5.065 2.036 -0.936 52 2HB ALA 6 2HB ALA 6 -5.764 3.654 -0.889 53 3HB ALA 6 3HB ALA 6 -4.920 3.101 -2.335 54 H HIS 7 H HIS 7 -2.224 3.438 1.460 55 HA HIS 7 HA HIS 7 -3.940 5.406 2.937 56 1HB HIS 7 1HB HIS 7 -2.839 2.933 4.266 57 2HB HIS 7 2HB HIS 7 -4.228 3.907 4.735 58 HD1 HIS 7 HD1 HIS 7 -6.310 2.551 4.394 59 HD2 HIS 7 HD2 HIS 7 -3.534 1.907 1.366 60 HE1 HIS 7 HE1 HIS 7 -7.382 0.924 2.762 61 HE2 HIS 7 HE2 HIS 7 -5.701 0.539 0.910 62 H LYS 8 H LYS 8 -0.827 3.716 2.676 63 HA LYS 8 HA LYS 8 0.428 5.490 4.669 64 1HB LYS 8 1HB LYS 8 1.326 3.210 2.897 65 2HB LYS 8 2HB LYS 8 2.455 4.101 3.918 66 1HG LYS 8 1HG LYS 8 -0.040 3.137 5.220 67 2HG LYS 8 2HG LYS 8 1.150 1.910 4.784 68 1HD LYS 8 1HD LYS 8 2.773 3.795 5.885 69 2HD LYS 8 2HD LYS 8 1.305 4.044 6.832 70 1HE LYS 8 1HE LYS 8 1.265 1.713 7.507 71 2HE LYS 8 2HE LYS 8 2.611 1.331 6.416 72 1HZ LYS 8 1HZ LYS 8 3.942 3.012 7.610 73 2HZ LYS 8 2HZ LYS 8 2.672 3.206 8.723 74 3HZ LYS 8 3HZ LYS 8 3.484 1.718 8.607 75 H ALA 9 H ALA 9 -0.663 6.386 1.921 76 HA ALA 9 HA ALA 9 1.784 7.363 0.576 77 1HB ALA 9 1HB ALA 9 -0.835 6.643 -0.147 78 2HB ALA 9 2HB ALA 9 -0.764 8.389 -0.380 79 3HB ALA 9 3HB ALA 9 0.388 7.341 -1.207 80 H LEU 10 H LEU 10 -1.256 8.997 1.514 81 HA LEU 10 HA LEU 10 -0.062 11.605 1.685 82 1HB LEU 10 1HB LEU 10 -2.528 10.742 1.413 83 2HB LEU 10 2HB LEU 10 -2.533 10.748 3.177 84 HG LEU 10 HG LEU 10 -1.588 13.163 2.943 85 1HD1 LEU 10 1HD1 LEU 10 -2.350 12.442 0.159 86 2HD1 LEU 10 2HD1 LEU 10 -2.815 14.051 0.709 87 3HD1 LEU 10 3HD1 LEU 10 -1.119 13.566 0.732 88 1HD2 LEU 10 1HD2 LEU 10 -4.244 12.068 2.980 89 2HD2 LEU 10 2HD2 LEU 10 -3.673 13.581 3.686 90 3HD2 LEU 10 3HD2 LEU 10 -4.257 13.550 2.022 91 H ALA 11 H ALA 11 1.833 11.157 3.094 92 HA ALA 11 HA ALA 11 1.253 11.712 5.902 93 1HB ALA 11 1HB ALA 11 1.162 9.067 5.094 94 2HB ALA 11 2HB ALA 11 2.813 9.230 5.694 95 3HB ALA 11 3HB ALA 11 1.450 9.610 6.747 96 1HN NH2 12 1HN NH2 13 2.852 13.336 6.069 97 2HN NH2 12 2HN NH2 13 4.482 13.131 5.642 Start of MODEL 24 1 1H ACE 0 1H ACE 14 -0.307 -9.065 3.245 2 2H ACE 0 2H ACE 14 -1.870 -9.447 2.523 3 3H ACE 0 3H ACE 14 -1.745 -9.175 4.261 4 H ILE 1 H ILE 1 0.296 -6.995 2.824 5 HA ILE 1 HA ILE 1 -1.012 -4.677 3.577 6 HB ILE 1 HB ILE 1 1.010 -5.450 1.554 7 1HG1 ILE 1 1HG1 ILE 1 2.201 -3.551 2.771 8 2HG1 ILE 1 2HG1 ILE 1 0.782 -3.461 3.818 9 1HG2 ILE 1 1HG2 ILE 1 -0.746 -3.108 1.177 10 2HG2 ILE 1 2HG2 ILE 1 0.972 -2.718 1.194 11 3HG2 ILE 1 3HG2 ILE 1 0.343 -3.886 0.034 12 1HD1 ILE 1 1HD1 ILE 1 1.976 -6.158 3.389 13 2HD1 ILE 1 2HD1 ILE 1 2.882 -5.031 4.399 14 3HD1 ILE 1 3HD1 ILE 1 1.231 -5.473 4.834 15 H ASP 2 H ASP 2 -0.850 -5.315 0.115 16 HA ASP 2 HA ASP 2 -2.469 -5.085 -1.586 17 1HB ASP 2 1HB ASP 2 -3.540 -6.572 0.528 18 2HB ASP 2 2HB ASP 2 -4.775 -5.361 0.184 19 H TYR 3 H TYR 3 -4.232 -3.802 1.235 20 HA TYR 3 HA TYR 3 -5.055 -1.468 -0.270 21 1HB TYR 3 1HB TYR 3 -6.270 -0.934 1.762 22 2HB TYR 3 2HB TYR 3 -6.402 -2.661 1.453 23 HD1 TYR 3 HD1 TYR 3 -5.178 -4.291 2.832 24 HD2 TYR 3 HD2 TYR 3 -4.979 -0.074 3.620 25 HE1 TYR 3 HE1 TYR 3 -4.227 -4.752 5.076 26 HE2 TYR 3 HE2 TYR 3 -4.033 -0.535 5.863 27 HH TYR 3 HH TYR 3 -3.945 -2.315 7.484 28 H TRP 4 H TRP 4 -2.967 -1.774 2.653 29 HA TRP 4 HA TRP 4 -2.035 0.514 3.476 30 1HB TRP 4 1HB TRP 4 -0.357 -1.577 2.099 31 2HB TRP 4 2HB TRP 4 0.365 -0.253 2.993 32 HD1 TRP 4 HD1 TRP 4 -2.231 -3.064 3.618 33 HE1 TRP 4 HE1 TRP 4 -1.977 -3.849 6.052 34 HE3 TRP 4 HE3 TRP 4 1.384 0.146 5.193 35 HZ2 TRP 4 HZ2 TRP 4 -0.442 -3.203 8.365 36 HZ3 TRP 4 HZ3 TRP 4 2.237 0.046 7.521 37 HH2 TRP 4 HH2 TRP 4 1.326 -1.627 9.110 38 H LEU 5 H LEU 5 -0.976 -0.505 0.237 39 HA LEU 5 HA LEU 5 0.449 1.563 -0.769 40 1HB LEU 5 1HB LEU 5 -0.035 -0.180 -2.220 41 2HB LEU 5 2HB LEU 5 -1.746 -0.184 -1.807 42 HG LEU 5 HG LEU 5 -1.935 2.035 -3.026 43 1HD1 LEU 5 1HD1 LEU 5 0.929 1.581 -3.194 44 2HD1 LEU 5 2HD1 LEU 5 0.226 1.766 -4.801 45 3HD1 LEU 5 3HD1 LEU 5 0.008 3.032 -3.593 46 1HD2 LEU 5 1HD2 LEU 5 -1.350 -0.635 -4.214 47 2HD2 LEU 5 2HD2 LEU 5 -2.812 0.344 -4.320 48 3HD2 LEU 5 3HD2 LEU 5 -1.417 0.729 -5.328 49 H ALA 6 H ALA 6 -3.155 1.643 -0.700 50 HA ALA 6 HA ALA 6 -3.123 4.512 -1.424 51 1HB ALA 6 1HB ALA 6 -5.221 2.380 -0.988 52 2HB ALA 6 2HB ALA 6 -5.652 4.062 -1.302 53 3HB ALA 6 3HB ALA 6 -4.747 3.144 -2.505 54 H HIS 7 H HIS 7 -2.325 3.298 1.389 55 HA HIS 7 HA HIS 7 -4.084 5.155 2.961 56 1HB HIS 7 1HB HIS 7 -2.845 2.578 3.963 57 2HB HIS 7 2HB HIS 7 -4.134 3.516 4.713 58 HD1 HIS 7 HD1 HIS 7 -6.243 2.176 4.489 59 HD2 HIS 7 HD2 HIS 7 -3.958 2.031 1.015 60 HE1 HIS 7 HE1 HIS 7 -7.576 0.833 2.793 61 HE2 HIS 7 HE2 HIS 7 -6.198 0.757 0.676 62 H LYS 8 H LYS 8 -1.008 4.694 1.838 63 HA LYS 8 HA LYS 8 0.427 5.456 4.304 64 1HB LYS 8 1HB LYS 8 1.306 5.088 1.421 65 2HB LYS 8 2HB LYS 8 2.388 5.263 2.803 66 1HG LYS 8 1HG LYS 8 1.615 3.200 3.772 67 2HG LYS 8 2HG LYS 8 0.309 3.072 2.592 68 1HD LYS 8 1HD LYS 8 2.090 1.586 1.897 69 2HD LYS 8 2HD LYS 8 2.050 2.951 0.781 70 1HE LYS 8 1HE LYS 8 4.307 3.018 1.238 71 2HE LYS 8 2HE LYS 8 3.770 3.909 2.676 72 1HZ LYS 8 1HZ LYS 8 3.886 0.949 2.580 73 2HZ LYS 8 2HZ LYS 8 5.194 1.891 3.116 74 3HZ LYS 8 3HZ LYS 8 3.717 1.943 3.947 75 H ALA 9 H ALA 9 -1.605 7.231 2.840 76 HA ALA 9 HA ALA 9 0.066 9.502 1.939 77 1HB ALA 9 1HB ALA 9 -2.595 8.477 1.561 78 2HB ALA 9 2HB ALA 9 -2.703 10.140 2.135 79 3HB ALA 9 3HB ALA 9 -1.787 9.769 0.674 80 H LEU 10 H LEU 10 -2.672 9.206 4.234 81 HA LEU 10 HA LEU 10 -1.615 11.505 5.779 82 1HB LEU 10 1HB LEU 10 -3.967 11.471 5.209 83 2HB LEU 10 2HB LEU 10 -4.147 9.837 5.848 84 HG LEU 10 HG LEU 10 -3.276 10.902 8.080 85 1HD1 LEU 10 1HD1 LEU 10 -2.903 13.107 6.675 86 2HD1 LEU 10 2HD1 LEU 10 -4.620 13.354 6.992 87 3HD1 LEU 10 3HD1 LEU 10 -3.487 13.206 8.336 88 1HD2 LEU 10 1HD2 LEU 10 -5.892 10.612 6.868 89 2HD2 LEU 10 2HD2 LEU 10 -5.415 10.354 8.547 90 3HD2 LEU 10 3HD2 LEU 10 -5.888 11.963 8.002 91 H ALA 11 H ALA 11 -2.709 8.153 6.460 92 HA ALA 11 HA ALA 11 -1.172 8.220 9.014 93 1HB ALA 11 1HB ALA 11 -3.602 6.986 7.963 94 2HB ALA 11 2HB ALA 11 -2.570 5.813 8.781 95 3HB ALA 11 3HB ALA 11 -3.123 7.250 9.639 96 1HN NH2 12 1HN NH2 13 0.601 8.077 6.869 97 2HN NH2 12 2HN NH2 13 1.205 6.500 6.694 Start of MODEL 25 1 1H ACE 0 1H ACE 14 -2.475 -9.290 3.162 2 2H ACE 0 2H ACE 14 -1.275 -8.947 4.407 3 3H ACE 0 3H ACE 14 -0.774 -9.125 2.725 4 H ILE 1 H ILE 1 0.174 -6.977 2.800 5 HA ILE 1 HA ILE 1 -0.988 -4.589 3.590 6 HB ILE 1 HB ILE 1 0.902 -5.469 1.476 7 1HG1 ILE 1 1HG1 ILE 1 0.910 -3.512 3.785 8 2HG1 ILE 1 2HG1 ILE 1 1.735 -5.070 3.692 9 1HG2 ILE 1 1HG2 ILE 1 -0.741 -3.040 1.208 10 2HG2 ILE 1 2HG2 ILE 1 0.986 -2.708 1.189 11 3HG2 ILE 1 3HG2 ILE 1 0.294 -3.828 0.020 12 1HD1 ILE 1 1HD1 ILE 1 2.755 -3.813 1.497 13 2HD1 ILE 1 2HD1 ILE 1 2.524 -2.447 2.588 14 3HD1 ILE 1 3HD1 ILE 1 3.528 -3.810 3.082 15 H ASP 2 H ASP 2 -0.962 -5.205 0.124 16 HA ASP 2 HA ASP 2 -2.625 -4.903 -1.522 17 1HB ASP 2 1HB ASP 2 -3.655 -6.461 0.470 18 2HB ASP 2 2HB ASP 2 -4.801 -5.121 0.478 19 H TYR 3 H TYR 3 -4.206 -3.562 1.377 20 HA TYR 3 HA TYR 3 -5.026 -1.185 -0.063 21 1HB TYR 3 1HB TYR 3 -6.134 -0.657 2.006 22 2HB TYR 3 2HB TYR 3 -6.269 -2.393 1.754 23 HD1 TYR 3 HD1 TYR 3 -4.630 0.265 3.699 24 HD2 TYR 3 HD2 TYR 3 -5.068 -3.970 3.162 25 HE1 TYR 3 HE1 TYR 3 -3.555 -0.118 5.895 26 HE2 TYR 3 HE2 TYR 3 -3.993 -4.356 5.364 27 HH TYR 3 HH TYR 3 -2.509 -1.747 7.163 28 H TRP 4 H TRP 4 -2.739 -1.634 2.680 29 HA TRP 4 HA TRP 4 -1.722 0.650 3.483 30 1HB TRP 4 1HB TRP 4 -0.180 -1.500 2.037 31 2HB TRP 4 2HB TRP 4 0.628 -0.197 2.885 32 HD1 TRP 4 HD1 TRP 4 -2.058 -2.890 3.691 33 HE1 TRP 4 HE1 TRP 4 -1.677 -3.680 6.104 34 HE3 TRP 4 HE3 TRP 4 1.828 0.116 4.982 35 HZ2 TRP 4 HZ2 TRP 4 0.054 -3.116 8.300 36 HZ3 TRP 4 HZ3 TRP 4 2.841 -0.022 7.244 37 HH2 TRP 4 HH2 TRP 4 1.958 -1.639 8.906 38 H LEU 5 H LEU 5 -0.908 -0.423 0.185 39 HA LEU 5 HA LEU 5 0.519 1.686 -0.845 40 1HB LEU 5 1HB LEU 5 0.086 -0.158 -2.222 41 2HB LEU 5 2HB LEU 5 -1.642 -0.125 -1.886 42 HG LEU 5 HG LEU 5 -1.742 2.068 -3.159 43 1HD1 LEU 5 1HD1 LEU 5 0.942 2.106 -2.926 44 2HD1 LEU 5 2HD1 LEU 5 0.811 1.313 -4.495 45 3HD1 LEU 5 3HD1 LEU 5 0.100 2.908 -4.252 46 1HD2 LEU 5 1HD2 LEU 5 -2.403 -0.132 -4.121 47 2HD2 LEU 5 2HD2 LEU 5 -1.725 0.946 -5.341 48 3HD2 LEU 5 3HD2 LEU 5 -0.746 -0.364 -4.681 49 H ALA 6 H ALA 6 -3.077 1.566 -0.787 50 HA ALA 6 HA ALA 6 -3.211 4.419 -1.556 51 1HB ALA 6 1HB ALA 6 -4.684 2.232 -2.148 52 2HB ALA 6 2HB ALA 6 -5.613 2.841 -0.779 53 3HB ALA 6 3HB ALA 6 -5.351 3.865 -2.191 54 H HIS 7 H HIS 7 -2.783 2.823 1.350 55 HA HIS 7 HA HIS 7 -4.326 4.915 2.852 56 1HB HIS 7 1HB HIS 7 -3.489 2.170 3.824 57 2HB HIS 7 2HB HIS 7 -4.684 3.245 4.544 58 HD1 HIS 7 HD1 HIS 7 -6.874 2.057 4.217 59 HD2 HIS 7 HD2 HIS 7 -4.566 1.988 0.755 60 HE1 HIS 7 HE1 HIS 7 -8.280 0.950 2.419 61 HE2 HIS 7 HE2 HIS 7 -6.898 0.942 0.305 62 H LYS 8 H LYS 8 -1.917 5.821 2.108 63 HA LYS 8 HA LYS 8 -0.003 5.193 4.321 64 1HB LYS 8 1HB LYS 8 0.442 6.682 1.716 65 2HB LYS 8 2HB LYS 8 1.678 6.021 2.789 66 1HG LYS 8 1HG LYS 8 -0.426 4.274 1.500 67 2HG LYS 8 2HG LYS 8 1.113 4.627 0.712 68 1HD LYS 8 1HD LYS 8 0.845 3.432 3.485 69 2HD LYS 8 2HD LYS 8 1.165 2.500 2.023 70 1HE LYS 8 1HE LYS 8 3.218 3.916 1.645 71 2HE LYS 8 2HE LYS 8 2.936 4.646 3.238 72 1HZ LYS 8 1HZ LYS 8 2.873 2.393 4.181 73 2HZ LYS 8 2HZ LYS 8 3.279 1.751 2.662 74 3HZ LYS 8 3HZ LYS 8 4.380 2.748 3.481 75 H ALA 9 H ALA 9 1.400 7.762 3.681 76 HA ALA 9 HA ALA 9 0.557 9.455 5.698 77 1HB ALA 9 1HB ALA 9 1.824 9.863 3.003 78 2HB ALA 9 2HB ALA 9 1.464 11.267 4.007 79 3HB ALA 9 3HB ALA 9 2.549 10.012 4.604 80 H LEU 10 H LEU 10 -0.970 8.973 2.576 81 HA LEU 10 HA LEU 10 -2.563 11.342 2.450 82 1HB LEU 10 1HB LEU 10 -2.267 9.874 0.555 83 2HB LEU 10 2HB LEU 10 -2.925 8.504 1.448 84 HG LEU 10 HG LEU 10 -5.067 9.932 1.682 85 1HD1 LEU 10 1HD1 LEU 10 -3.564 11.409 -0.492 86 2HD1 LEU 10 2HD1 LEU 10 -5.313 11.519 -0.293 87 3HD1 LEU 10 3HD1 LEU 10 -4.241 12.077 0.993 88 1HD2 LEU 10 1HD2 LEU 10 -4.613 7.929 0.120 89 2HD2 LEU 10 2HD2 LEU 10 -5.938 9.004 -0.326 90 3HD2 LEU 10 3HD2 LEU 10 -4.385 9.130 -1.151 91 H ALA 11 H ALA 11 -3.452 8.068 3.628 92 HA ALA 11 HA ALA 11 -5.287 9.337 5.602 93 1HB ALA 11 1HB ALA 11 -5.979 7.442 3.354 94 2HB ALA 11 2HB ALA 11 -7.004 7.580 4.782 95 3HB ALA 11 3HB ALA 11 -6.734 8.985 3.752 96 1HN NH2 12 1HN NH2 13 -2.763 7.939 6.058 97 2HN NH2 12 2HN NH2 13 -3.113 6.491 6.873 Start of MODEL 26 1 1H ACE 0 1H ACE 14 -1.897 -9.363 2.529 2 2H ACE 0 2H ACE 14 -2.050 -9.122 4.269 3 3H ACE 0 3H ACE 14 -0.467 -9.013 3.499 4 H ILE 1 H ILE 1 0.195 -7.016 2.779 5 HA ILE 1 HA ILE 1 -0.982 -4.629 3.563 6 HB ILE 1 HB ILE 1 0.899 -5.499 1.430 7 1HG1 ILE 1 1HG1 ILE 1 0.926 -3.590 3.779 8 2HG1 ILE 1 2HG1 ILE 1 1.763 -5.138 3.638 9 1HG2 ILE 1 1HG2 ILE 1 -0.749 -3.075 1.207 10 2HG2 ILE 1 2HG2 ILE 1 0.975 -2.728 1.196 11 3HG2 ILE 1 3HG2 ILE 1 0.291 -3.833 0.006 12 1HD1 ILE 1 1HD1 ILE 1 2.579 -3.563 1.425 13 2HD1 ILE 1 2HD1 ILE 1 2.675 -2.529 2.852 14 3HD1 ILE 1 3HD1 ILE 1 3.550 -4.061 2.811 15 H ASP 2 H ASP 2 -0.947 -5.231 0.099 16 HA ASP 2 HA ASP 2 -2.614 -4.943 -1.547 17 1HB ASP 2 1HB ASP 2 -3.634 -6.701 -0.011 18 2HB ASP 2 2HB ASP 2 -4.502 -5.386 0.781 19 H TYR 3 H TYR 3 -4.198 -3.625 1.363 20 HA TYR 3 HA TYR 3 -5.043 -1.254 -0.074 21 1HB TYR 3 1HB TYR 3 -6.148 -0.729 2.000 22 2HB TYR 3 2HB TYR 3 -6.279 -2.465 1.743 23 HD1 TYR 3 HD1 TYR 3 -4.949 -4.044 3.084 24 HD2 TYR 3 HD2 TYR 3 -4.770 0.192 3.757 25 HE1 TYR 3 HE1 TYR 3 -3.865 -4.436 5.280 26 HE2 TYR 3 HE2 TYR 3 -3.690 -0.199 5.951 27 HH TYR 3 HH TYR 3 -3.188 -3.493 7.185 28 H TRP 4 H TRP 4 -2.776 -1.654 2.700 29 HA TRP 4 HA TRP 4 -1.751 0.618 3.483 30 1HB TRP 4 1HB TRP 4 -0.203 -1.514 2.014 31 2HB TRP 4 2HB TRP 4 0.599 -0.213 2.870 32 HD1 TRP 4 HD1 TRP 4 -2.064 -2.932 3.664 33 HE1 TRP 4 HE1 TRP 4 -1.667 -3.741 6.069 34 HE3 TRP 4 HE3 TRP 4 1.807 0.089 4.964 35 HZ2 TRP 4 HZ2 TRP 4 0.071 -3.183 8.265 36 HZ3 TRP 4 HZ3 TRP 4 2.830 -0.059 7.221 37 HH2 TRP 4 HH2 TRP 4 1.965 -1.697 8.873 38 H LEU 5 H LEU 5 -0.867 -0.443 0.203 39 HA LEU 5 HA LEU 5 0.518 1.661 -0.846 40 1HB LEU 5 1HB LEU 5 0.061 -0.177 -2.223 41 2HB LEU 5 2HB LEU 5 -1.663 -0.133 -1.870 42 HG LEU 5 HG LEU 5 -1.769 2.056 -3.140 43 1HD1 LEU 5 1HD1 LEU 5 1.076 1.643 -3.115 44 2HD1 LEU 5 2HD1 LEU 5 0.512 1.649 -4.786 45 3HD1 LEU 5 3HD1 LEU 5 0.174 3.026 -3.737 46 1HD2 LEU 5 1HD2 LEU 5 -0.931 -0.534 -4.461 47 2HD2 LEU 5 2HD2 LEU 5 -2.564 0.101 -4.253 48 3HD2 LEU 5 3HD2 LEU 5 -1.460 0.864 -5.397 49 H ALA 6 H ALA 6 -3.081 1.573 -0.773 50 HA ALA 6 HA ALA 6 -3.188 4.429 -1.535 51 1HB ALA 6 1HB ALA 6 -4.662 2.427 -2.316 52 2HB ALA 6 2HB ALA 6 -5.498 2.645 -0.778 53 3HB ALA 6 3HB ALA 6 -5.462 3.958 -1.956 54 H HIS 7 H HIS 7 -2.662 2.917 1.357 55 HA HIS 7 HA HIS 7 -4.263 4.958 2.868 56 1HB HIS 7 1HB HIS 7 -3.314 2.248 3.841 57 2HB HIS 7 2HB HIS 7 -4.521 3.292 4.588 58 HD1 HIS 7 HD1 HIS 7 -6.709 2.091 4.301 59 HD2 HIS 7 HD2 HIS 7 -4.440 1.989 0.814 60 HE1 HIS 7 HE1 HIS 7 -8.132 0.956 2.531 61 HE2 HIS 7 HE2 HIS 7 -6.769 0.920 0.405 62 H LYS 8 H LYS 8 -1.478 5.162 1.766 63 HA LYS 8 HA LYS 8 0.213 5.084 4.207 64 1HB LYS 8 1HB LYS 8 0.817 5.852 1.332 65 2HB LYS 8 2HB LYS 8 2.006 5.521 2.592 66 1HG LYS 8 1HG LYS 8 0.579 3.241 2.744 67 2HG LYS 8 2HG LYS 8 0.313 3.628 1.044 68 1HD LYS 8 1HD LYS 8 2.333 2.709 0.636 69 2HD LYS 8 2HD LYS 8 3.033 4.120 1.431 70 1HE LYS 8 1HE LYS 8 2.832 2.919 3.631 71 2HE LYS 8 2HE LYS 8 2.303 1.477 2.742 72 1HZ LYS 8 1HZ LYS 8 4.779 2.960 2.066 73 2HZ LYS 8 2HZ LYS 8 4.769 1.649 3.146 74 3HZ LYS 8 3HZ LYS 8 4.308 1.419 1.530 75 H ALA 9 H ALA 9 1.825 7.348 3.047 76 HA ALA 9 HA ALA 9 0.475 9.524 4.461 77 1HB ALA 9 1HB ALA 9 3.027 9.324 2.829 78 2HB ALA 9 2HB ALA 9 2.576 10.723 3.804 79 3HB ALA 9 3HB ALA 9 2.893 9.171 4.581 80 H LEU 10 H LEU 10 -1.332 9.027 2.567 81 HA LEU 10 HA LEU 10 -0.779 10.932 0.318 82 1HB LEU 10 1HB LEU 10 -1.710 8.270 0.429 83 2HB LEU 10 2HB LEU 10 -3.117 9.248 0.012 84 HG LEU 10 HG LEU 10 -2.019 8.647 -2.050 85 1HD1 LEU 10 1HD1 LEU 10 -2.582 11.221 -1.325 86 2HD1 LEU 10 2HD1 LEU 10 -0.897 11.372 -1.821 87 3HD1 LEU 10 3HD1 LEU 10 -2.096 10.739 -2.950 88 1HD2 LEU 10 1HD2 LEU 10 0.488 9.804 -0.785 89 2HD2 LEU 10 2HD2 LEU 10 0.185 8.092 -1.085 90 3HD2 LEU 10 3HD2 LEU 10 0.360 9.207 -2.440 91 H ALA 11 H ALA 11 -3.148 9.970 2.790 92 HA ALA 11 HA ALA 11 -4.524 12.605 2.367 93 1HB ALA 11 1HB ALA 11 -5.462 9.832 2.338 94 2HB ALA 11 2HB ALA 11 -6.378 10.837 3.460 95 3HB ALA 11 3HB ALA 11 -6.269 11.289 1.759 96 1HN NH2 12 1HN NH2 13 -2.929 13.275 4.183 97 2HN NH2 12 2HN NH2 13 -3.361 12.916 5.785 Start of MODEL 27 1 1H ACE 0 1H ACE 14 -0.552 -9.135 3.028 2 2H ACE 0 2H ACE 14 -2.218 -9.375 2.501 3 3H ACE 0 3H ACE 14 -1.856 -9.172 4.216 4 H ILE 1 H ILE 1 0.110 -7.119 2.433 5 HA ILE 1 HA ILE 1 -0.971 -4.735 3.456 6 HB ILE 1 HB ILE 1 0.879 -5.558 1.292 7 1HG1 ILE 1 1HG1 ILE 1 2.261 -3.787 2.509 8 2HG1 ILE 1 2HG1 ILE 1 0.919 -3.674 3.651 9 1HG2 ILE 1 1HG2 ILE 1 -0.733 -3.096 1.104 10 2HG2 ILE 1 2HG2 ILE 1 1.005 -2.812 1.051 11 3HG2 ILE 1 3HG2 ILE 1 0.250 -3.887 -0.124 12 1HD1 ILE 1 1HD1 ILE 1 1.911 -6.407 3.009 13 2HD1 ILE 1 2HD1 ILE 1 2.955 -5.393 4.005 14 3HD1 ILE 1 3HD1 ILE 1 1.311 -5.757 4.535 15 H ASP 2 H ASP 2 -1.022 -5.243 -0.029 16 HA ASP 2 HA ASP 2 -2.702 -4.842 -1.637 17 1HB ASP 2 1HB ASP 2 -3.752 -6.634 -0.198 18 2HB ASP 2 2HB ASP 2 -4.524 -5.352 0.736 19 H TYR 3 H TYR 3 -4.233 -3.597 1.325 20 HA TYR 3 HA TYR 3 -5.021 -1.148 -0.008 21 1HB TYR 3 1HB TYR 3 -6.128 -0.705 2.075 22 2HB TYR 3 2HB TYR 3 -6.267 -2.429 1.765 23 HD1 TYR 3 HD1 TYR 3 -4.593 0.160 3.776 24 HD2 TYR 3 HD2 TYR 3 -5.091 -4.054 3.125 25 HE1 TYR 3 HE1 TYR 3 -3.506 -0.300 5.952 26 HE2 TYR 3 HE2 TYR 3 -4.000 -4.516 5.303 27 HH TYR 3 HH TYR 3 -3.606 -3.354 7.436 28 H TRP 4 H TRP 4 -2.723 -1.758 2.699 29 HA TRP 4 HA TRP 4 -1.664 0.484 3.584 30 1HB TRP 4 1HB TRP 4 -0.161 -1.640 2.058 31 2HB TRP 4 2HB TRP 4 0.669 -0.381 2.949 32 HD1 TRP 4 HD1 TRP 4 -2.052 -3.059 3.660 33 HE1 TRP 4 HE1 TRP 4 -1.681 -3.945 6.040 34 HE3 TRP 4 HE3 TRP 4 1.883 -0.162 5.060 35 HZ2 TRP 4 HZ2 TRP 4 0.062 -3.496 8.250 36 HZ3 TRP 4 HZ3 TRP 4 2.896 -0.407 7.311 37 HH2 TRP 4 HH2 TRP 4 1.990 -2.073 8.910 38 H LEU 5 H LEU 5 -0.886 -0.501 0.258 39 HA LEU 5 HA LEU 5 0.573 1.637 -0.700 40 1HB LEU 5 1HB LEU 5 0.067 -0.344 -1.974 41 2HB LEU 5 2HB LEU 5 -1.661 -0.005 -1.918 42 HG LEU 5 HG LEU 5 -1.210 2.108 -3.212 43 1HD1 LEU 5 1HD1 LEU 5 1.542 1.070 -2.874 44 2HD1 LEU 5 2HD1 LEU 5 1.152 1.632 -4.500 45 3HD1 LEU 5 3HD1 LEU 5 0.988 2.725 -3.125 46 1HD2 LEU 5 1HD2 LEU 5 -1.415 -0.557 -4.061 47 2HD2 LEU 5 2HD2 LEU 5 -1.707 0.878 -5.044 48 3HD2 LEU 5 3HD2 LEU 5 -0.114 0.121 -5.039 49 H ALA 6 H ALA 6 -3.018 1.470 -0.682 50 HA ALA 6 HA ALA 6 -3.194 4.316 -1.467 51 1HB ALA 6 1HB ALA 6 -5.096 2.013 -1.029 52 2HB ALA 6 2HB ALA 6 -5.697 3.651 -1.286 53 3HB ALA 6 3HB ALA 6 -4.728 2.862 -2.531 54 H HIS 7 H HIS 7 -2.771 2.737 1.461 55 HA HIS 7 HA HIS 7 -4.391 4.799 2.920 56 1HB HIS 7 1HB HIS 7 -3.476 2.072 3.882 57 2HB HIS 7 2HB HIS 7 -4.663 3.124 4.647 58 HD1 HIS 7 HD1 HIS 7 -6.863 1.950 4.334 59 HD2 HIS 7 HD2 HIS 7 -4.596 1.910 0.846 60 HE1 HIS 7 HE1 HIS 7 -8.296 0.881 2.534 61 HE2 HIS 7 HE2 HIS 7 -6.943 0.902 0.405 62 H LYS 8 H LYS 8 -1.739 2.649 3.984 63 HA LYS 8 HA LYS 8 0.256 3.166 5.125 64 1HB LYS 8 1HB LYS 8 -0.074 5.571 3.302 65 2HB LYS 8 2HB LYS 8 1.422 5.138 4.128 66 1HG LYS 8 1HG LYS 8 0.676 2.766 2.903 67 2HG LYS 8 2HG LYS 8 0.241 3.991 1.708 68 1HD LYS 8 1HD LYS 8 2.581 4.986 2.145 69 2HD LYS 8 2HD LYS 8 2.947 3.451 2.934 70 1HE LYS 8 1HE LYS 8 2.670 2.218 0.930 71 2HE LYS 8 2HE LYS 8 1.781 3.537 0.143 72 1HZ LYS 8 1HZ LYS 8 4.428 4.184 1.165 73 2HZ LYS 8 2HZ LYS 8 4.388 3.169 -0.197 74 3HZ LYS 8 3HZ LYS 8 3.660 4.700 -0.260 75 H ALA 9 H ALA 9 1.213 4.798 6.676 76 HA ALA 9 HA ALA 9 -0.559 5.645 8.669 77 1HB ALA 9 1HB ALA 9 2.140 6.700 7.781 78 2HB ALA 9 2HB ALA 9 1.381 7.150 9.308 79 3HB ALA 9 3HB ALA 9 1.828 5.472 9.006 80 H LEU 10 H LEU 10 -2.388 6.730 7.690 81 HA LEU 10 HA LEU 10 -1.782 9.504 6.711 82 1HB LEU 10 1HB LEU 10 -2.569 8.119 4.898 83 2HB LEU 10 2HB LEU 10 -3.876 7.472 5.890 84 HG LEU 10 HG LEU 10 -4.086 10.315 5.937 85 1HD1 LEU 10 1HD1 LEU 10 -3.278 9.149 3.327 86 2HD1 LEU 10 2HD1 LEU 10 -4.659 10.247 3.291 87 3HD1 LEU 10 3HD1 LEU 10 -3.108 10.800 3.924 88 1HD2 LEU 10 1HD2 LEU 10 -5.662 7.956 4.989 89 2HD2 LEU 10 2HD2 LEU 10 -6.087 9.180 6.186 90 3HD2 LEU 10 3HD2 LEU 10 -6.183 9.558 4.465 91 H ALA 11 H ALA 11 -2.413 10.910 8.307 92 HA ALA 11 HA ALA 11 -3.687 11.852 10.066 93 1HB ALA 11 1HB ALA 11 -5.724 10.509 8.268 94 2HB ALA 11 2HB ALA 11 -6.178 11.586 9.588 95 3HB ALA 11 3HB ALA 11 -5.218 12.198 8.241 96 1HN NH2 12 1HN NH2 13 -2.532 9.856 11.334 97 2HN NH2 12 2HN NH2 13 -3.609 8.818 12.137 Start of MODEL 28 1 1H ACE 0 1H ACE 14 -1.910 -9.149 4.213 2 2H ACE 0 2H ACE 14 -0.411 -9.048 3.291 3 3H ACE 0 3H ACE 14 -1.932 -9.387 2.466 4 H ILE 1 H ILE 1 0.235 -7.016 2.736 5 HA ILE 1 HA ILE 1 -0.967 -4.657 3.546 6 HB ILE 1 HB ILE 1 0.954 -5.491 1.450 7 1HG1 ILE 1 1HG1 ILE 1 2.254 -3.640 2.626 8 2HG1 ILE 1 2HG1 ILE 1 0.878 -3.502 3.724 9 1HG2 ILE 1 1HG2 ILE 1 -0.736 -3.092 1.139 10 2HG2 ILE 1 2HG2 ILE 1 0.994 -2.758 1.098 11 3HG2 ILE 1 3HG2 ILE 1 0.289 -3.901 -0.043 12 1HD1 ILE 1 1HD1 ILE 1 1.967 -6.236 3.246 13 2HD1 ILE 1 2HD1 ILE 1 2.937 -5.143 4.234 14 3HD1 ILE 1 3HD1 ILE 1 1.286 -5.536 4.716 15 H ASP 2 H ASP 2 -0.945 -5.293 0.081 16 HA ASP 2 HA ASP 2 -2.609 -5.001 -1.566 17 1HB ASP 2 1HB ASP 2 -4.456 -5.464 0.795 18 2HB ASP 2 2HB ASP 2 -4.818 -5.763 -0.906 19 H TYR 3 H TYR 3 -4.242 -3.681 1.313 20 HA TYR 3 HA TYR 3 -5.051 -1.312 -0.146 21 1HB TYR 3 1HB TYR 3 -6.195 -0.780 1.914 22 2HB TYR 3 2HB TYR 3 -6.343 -2.510 1.632 23 HD1 TYR 3 HD1 TYR 3 -5.075 -4.125 2.985 24 HD2 TYR 3 HD2 TYR 3 -4.828 0.100 3.704 25 HE1 TYR 3 HE1 TYR 3 -4.039 -4.558 5.196 26 HE2 TYR 3 HE2 TYR 3 -3.791 -0.332 5.911 27 HH TYR 3 HH TYR 3 -2.712 -1.967 7.143 28 H TRP 4 H TRP 4 -2.833 -1.729 2.665 29 HA TRP 4 HA TRP 4 -1.834 0.551 3.475 30 1HB TRP 4 1HB TRP 4 -0.250 -1.580 2.044 31 2HB TRP 4 2HB TRP 4 0.532 -0.272 2.910 32 HD1 TRP 4 HD1 TRP 4 -2.117 -3.010 3.641 33 HE1 TRP 4 HE1 TRP 4 -1.787 -3.802 6.062 34 HE3 TRP 4 HE3 TRP 4 1.661 0.083 5.057 35 HZ2 TRP 4 HZ2 TRP 4 -0.134 -3.207 8.308 36 HZ3 TRP 4 HZ3 TRP 4 2.609 -0.044 7.346 37 HH2 TRP 4 HH2 TRP 4 1.714 -1.688 8.975 38 H LEU 5 H LEU 5 -0.928 -0.500 0.195 39 HA LEU 5 HA LEU 5 0.497 1.574 -0.842 40 1HB LEU 5 1HB LEU 5 -0.011 -0.195 -2.267 41 2HB LEU 5 2HB LEU 5 -1.719 -0.175 -1.847 42 HG LEU 5 HG LEU 5 -1.897 2.034 -3.073 43 1HD1 LEU 5 1HD1 LEU 5 0.920 1.234 -3.855 44 2HD1 LEU 5 2HD1 LEU 5 -0.038 2.406 -4.760 45 3HD1 LEU 5 3HD1 LEU 5 0.408 2.737 -3.086 46 1HD2 LEU 5 1HD2 LEU 5 -2.357 -0.365 -3.981 47 2HD2 LEU 5 2HD2 LEU 5 -2.227 0.955 -5.144 48 3HD2 LEU 5 3HD2 LEU 5 -0.866 -0.138 -4.894 49 H ALA 6 H ALA 6 -3.103 1.602 -0.767 50 HA ALA 6 HA ALA 6 -3.115 4.482 -1.442 51 1HB ALA 6 1HB ALA 6 -5.183 2.312 -1.051 52 2HB ALA 6 2HB ALA 6 -5.634 3.990 -1.347 53 3HB ALA 6 3HB ALA 6 -4.708 3.100 -2.556 54 H HIS 7 H HIS 7 -2.597 2.921 1.406 55 HA HIS 7 HA HIS 7 -4.203 4.924 2.966 56 1HB HIS 7 1HB HIS 7 -3.273 2.188 3.880 57 2HB HIS 7 2HB HIS 7 -4.484 3.217 4.639 58 HD1 HIS 7 HD1 HIS 7 -6.673 2.034 4.305 59 HD2 HIS 7 HD2 HIS 7 -4.368 1.992 0.841 60 HE1 HIS 7 HE1 HIS 7 -8.079 0.931 2.501 61 HE2 HIS 7 HE2 HIS 7 -6.693 0.930 0.390 62 H LYS 8 H LYS 8 -1.112 3.221 2.647 63 HA LYS 8 HA LYS 8 0.061 4.681 4.929 64 1HB LYS 8 1HB LYS 8 2.006 3.276 4.406 65 2HB LYS 8 2HB LYS 8 0.544 2.288 4.404 66 1HG LYS 8 1HG LYS 8 1.198 1.608 2.346 67 2HG LYS 8 2HG LYS 8 0.672 3.199 1.793 68 1HD LYS 8 1HD LYS 8 2.805 3.551 1.144 69 2HD LYS 8 2HD LYS 8 3.212 3.657 2.857 70 1HE LYS 8 1HE LYS 8 3.045 0.973 1.475 71 2HE LYS 8 2HE LYS 8 4.537 1.935 1.443 72 1HZ LYS 8 1HZ LYS 8 3.084 1.550 3.977 73 2HZ LYS 8 2HZ LYS 8 4.127 0.332 3.416 74 3HZ LYS 8 3HZ LYS 8 4.727 1.891 3.728 75 H ALA 9 H ALA 9 -0.874 6.047 2.366 76 HA ALA 9 HA ALA 9 1.656 7.044 1.195 77 1HB ALA 9 1HB ALA 9 -0.423 6.486 -0.115 78 2HB ALA 9 2HB ALA 9 -1.234 7.827 0.693 79 3HB ALA 9 3HB ALA 9 0.141 8.138 -0.366 80 H LEU 10 H LEU 10 -0.452 7.832 3.767 81 HA LEU 10 HA LEU 10 0.581 10.649 3.828 82 1HB LEU 10 1HB LEU 10 -1.889 10.276 3.491 83 2HB LEU 10 2HB LEU 10 -1.934 9.484 5.066 84 HG LEU 10 HG LEU 10 -2.562 11.951 5.068 85 1HD1 LEU 10 1HD1 LEU 10 -1.204 10.415 6.915 86 2HD1 LEU 10 2HD1 LEU 10 -0.182 11.847 6.790 87 3HD1 LEU 10 3HD1 LEU 10 -1.882 12.012 7.230 88 1HD2 LEU 10 1HD2 LEU 10 -0.659 12.473 3.406 89 2HD2 LEU 10 2HD2 LEU 10 -0.869 13.591 4.754 90 3HD2 LEU 10 3HD2 LEU 10 0.418 12.386 4.801 91 H ALA 11 H ALA 11 -0.130 7.736 5.735 92 HA ALA 11 HA ALA 11 1.869 8.642 7.753 93 1HB ALA 11 1HB ALA 11 -1.055 8.390 8.036 94 2HB ALA 11 2HB ALA 11 -0.142 7.562 9.296 95 3HB ALA 11 3HB ALA 11 0.093 9.289 9.028 96 1HN NH2 12 1HN NH2 13 2.992 6.837 8.692 97 2HN NH2 12 2HN NH2 13 2.680 5.222 8.271 Start of MODEL 29 1 1H ACE 0 1H ACE 14 -1.202 -9.333 3.949 2 2H ACE 0 2H ACE 14 -0.512 -9.364 2.326 3 3H ACE 0 3H ACE 14 -2.244 -9.607 2.552 4 H ILE 1 H ILE 1 0.316 -7.235 2.386 5 HA ILE 1 HA ILE 1 -0.832 -4.909 3.347 6 HB ILE 1 HB ILE 1 0.989 -5.670 1.140 7 1HG1 ILE 1 1HG1 ILE 1 0.994 -3.740 3.470 8 2HG1 ILE 1 2HG1 ILE 1 1.887 -5.256 3.321 9 1HG2 ILE 1 1HG2 ILE 1 -0.727 -3.269 0.957 10 2HG2 ILE 1 2HG2 ILE 1 0.991 -2.923 0.830 11 3HG2 ILE 1 3HG2 ILE 1 0.237 -4.053 -0.289 12 1HD1 ILE 1 1HD1 ILE 1 2.864 -4.018 1.162 13 2HD1 ILE 1 2HD1 ILE 1 2.452 -2.589 2.110 14 3HD1 ILE 1 3HD1 ILE 1 3.570 -3.788 2.762 15 H ASP 2 H ASP 2 -1.003 -5.430 -0.139 16 HA ASP 2 HA ASP 2 -2.751 -5.065 -1.683 17 1HB ASP 2 1HB ASP 2 -3.871 -6.258 0.754 18 2HB ASP 2 2HB ASP 2 -5.058 -5.341 -0.173 19 H TYR 3 H TYR 3 -4.233 -3.831 1.306 20 HA TYR 3 HA TYR 3 -5.097 -1.409 -0.024 21 1HB TYR 3 1HB TYR 3 -6.116 -0.945 2.125 22 2HB TYR 3 2HB TYR 3 -6.304 -2.659 1.771 23 HD1 TYR 3 HD1 TYR 3 -4.514 -0.168 3.816 24 HD2 TYR 3 HD2 TYR 3 -5.101 -4.350 3.031 25 HE1 TYR 3 HE1 TYR 3 -3.384 -0.726 5.950 26 HE2 TYR 3 HE2 TYR 3 -3.966 -4.908 5.164 27 HH TYR 3 HH TYR 3 -3.611 -3.017 7.596 28 H TRP 4 H TRP 4 -2.636 -2.029 2.507 29 HA TRP 4 HA TRP 4 -1.674 0.305 3.393 30 1HB TRP 4 1HB TRP 4 -0.132 -1.820 1.911 31 2HB TRP 4 2HB TRP 4 0.670 -0.521 2.766 32 HD1 TRP 4 HD1 TRP 4 -1.950 -3.279 3.550 33 HE1 TRP 4 HE1 TRP 4 -1.516 -4.106 5.942 34 HE3 TRP 4 HE3 TRP 4 1.846 -0.169 4.866 35 HZ2 TRP 4 HZ2 TRP 4 0.210 -3.528 8.130 36 HZ3 TRP 4 HZ3 TRP 4 2.881 -0.317 7.120 37 HH2 TRP 4 HH2 TRP 4 2.066 -1.997 8.756 38 H LEU 5 H LEU 5 -1.205 -0.733 0.026 39 HA LEU 5 HA LEU 5 0.334 1.177 -1.156 40 1HB LEU 5 1HB LEU 5 -0.600 -0.411 -2.570 41 2HB LEU 5 2HB LEU 5 -2.205 -0.241 -1.866 42 HG LEU 5 HG LEU 5 -2.350 2.032 -2.953 43 1HD1 LEU 5 1HD1 LEU 5 0.366 1.703 -3.315 44 2HD1 LEU 5 2HD1 LEU 5 -0.273 1.328 -4.916 45 3HD1 LEU 5 3HD1 LEU 5 -0.629 2.884 -4.166 46 1HD2 LEU 5 1HD2 LEU 5 -3.042 -0.367 -3.903 47 2HD2 LEU 5 2HD2 LEU 5 -3.217 1.088 -4.884 48 3HD2 LEU 5 3HD2 LEU 5 -1.825 0.030 -5.115 49 H ALA 6 H ALA 6 -3.156 1.652 -0.469 50 HA ALA 6 HA ALA 6 -2.891 4.554 -1.000 51 1HB ALA 6 1HB ALA 6 -5.218 2.771 -0.200 52 2HB ALA 6 2HB ALA 6 -5.359 4.461 -0.682 53 3HB ALA 6 3HB ALA 6 -4.810 3.255 -1.845 54 H HIS 7 H HIS 7 -5.187 4.666 1.170 55 HA HIS 7 HA HIS 7 -5.192 5.678 3.314 56 1HB HIS 7 1HB HIS 7 -3.602 3.292 4.193 57 2HB HIS 7 2HB HIS 7 -5.091 3.944 4.850 58 HD1 HIS 7 HD1 HIS 7 -7.127 2.614 4.286 59 HD2 HIS 7 HD2 HIS 7 -4.113 2.084 1.458 60 HE1 HIS 7 HE1 HIS 7 -7.979 0.887 2.633 61 HE2 HIS 7 HE2 HIS 7 -6.161 0.577 0.899 62 H LYS 8 H LYS 8 -2.076 4.059 3.950 63 HA LYS 8 HA LYS 8 -0.077 5.008 4.751 64 1HB LYS 8 1HB LYS 8 -0.865 6.782 2.421 65 2HB LYS 8 2HB LYS 8 0.752 6.726 3.125 66 1HG LYS 8 1HG LYS 8 -0.276 4.061 2.519 67 2HG LYS 8 2HG LYS 8 -0.183 5.085 1.086 68 1HD LYS 8 1HD LYS 8 1.951 3.989 1.316 69 2HD LYS 8 2HD LYS 8 2.178 5.676 1.779 70 1HE LYS 8 1HE LYS 8 3.265 4.116 3.400 71 2HE LYS 8 2HE LYS 8 1.966 5.049 4.169 72 1HZ LYS 8 1HZ LYS 8 1.280 2.533 2.830 73 2HZ LYS 8 2HZ LYS 8 2.021 2.448 4.356 74 3HZ LYS 8 3HZ LYS 8 0.548 3.274 4.168 75 H ALA 9 H ALA 9 0.098 8.088 4.139 76 HA ALA 9 HA ALA 9 -0.006 9.191 6.634 77 1HB ALA 9 1HB ALA 9 -0.780 10.257 3.922 78 2HB ALA 9 2HB ALA 9 -0.772 11.310 5.338 79 3HB ALA 9 3HB ALA 9 0.716 10.517 4.820 80 H LEU 10 H LEU 10 -2.820 8.299 4.707 81 HA LEU 10 HA LEU 10 -4.918 9.761 5.736 82 1HB LEU 10 1HB LEU 10 -4.467 6.956 4.893 83 2HB LEU 10 2HB LEU 10 -5.945 7.240 5.808 84 HG LEU 10 HG LEU 10 -6.382 7.524 3.413 85 1HD1 LEU 10 1HD1 LEU 10 -7.030 9.313 5.425 86 2HD1 LEU 10 2HD1 LEU 10 -6.407 10.362 4.152 87 3HD1 LEU 10 3HD1 LEU 10 -7.757 9.277 3.818 88 1HD2 LEU 10 1HD2 LEU 10 -3.991 9.330 3.643 89 2HD2 LEU 10 2HD2 LEU 10 -4.363 8.131 2.406 90 3HD2 LEU 10 3HD2 LEU 10 -5.217 9.674 2.423 91 H ALA 11 H ALA 11 -3.753 6.744 7.301 92 HA ALA 11 HA ALA 11 -3.995 6.029 9.549 93 1HB ALA 11 1HB ALA 11 -2.222 7.827 9.523 94 2HB ALA 11 2HB ALA 11 -3.470 8.987 9.981 95 3HB ALA 11 3HB ALA 11 -3.050 7.666 11.072 96 1HN NH2 12 1HN NH2 13 -6.561 6.305 8.566 97 2HN NH2 12 2HN NH2 13 -7.564 7.105 9.678 Start of MODEL 30 1 1H ACE 0 1H ACE 14 -2.041 -9.492 2.632 2 2H ACE 0 2H ACE 14 -1.682 -9.176 4.330 3 3H ACE 0 3H ACE 14 -0.388 -9.131 3.131 4 H ILE 1 H ILE 1 0.246 -7.040 2.860 5 HA ILE 1 HA ILE 1 -1.063 -4.713 3.586 6 HB ILE 1 HB ILE 1 0.971 -5.493 1.565 7 1HG1 ILE 1 1HG1 ILE 1 0.768 -3.570 3.895 8 2HG1 ILE 1 2HG1 ILE 1 1.676 -5.082 3.822 9 1HG2 ILE 1 1HG2 ILE 1 -0.763 -3.136 1.234 10 2HG2 ILE 1 2HG2 ILE 1 0.945 -2.727 1.308 11 3HG2 ILE 1 3HG2 ILE 1 0.365 -3.863 0.095 12 1HD1 ILE 1 1HD1 ILE 1 2.237 -2.656 2.096 13 2HD1 ILE 1 2HD1 ILE 1 3.126 -3.069 3.562 14 3HD1 ILE 1 3HD1 ILE 1 3.187 -4.140 2.162 15 H ASP 2 H ASP 2 -0.833 -5.297 0.123 16 HA ASP 2 HA ASP 2 -2.427 -5.059 -1.603 17 1HB ASP 2 1HB ASP 2 -4.416 -5.565 0.626 18 2HB ASP 2 2HB ASP 2 -4.604 -5.946 -1.086 19 H TYR 3 H TYR 3 -4.202 -3.803 1.226 20 HA TYR 3 HA TYR 3 -5.041 -1.461 -0.260 21 1HB TYR 3 1HB TYR 3 -6.260 -0.952 1.765 22 2HB TYR 3 2HB TYR 3 -6.362 -2.684 1.472 23 HD1 TYR 3 HD1 TYR 3 -4.917 -0.049 3.585 24 HD2 TYR 3 HD2 TYR 3 -5.168 -4.280 2.889 25 HE1 TYR 3 HE1 TYR 3 -3.961 -0.474 5.831 26 HE2 TYR 3 HE2 TYR 3 -4.208 -4.704 5.136 27 HH TYR 3 HH TYR 3 -2.973 -2.085 7.131 28 H TRP 4 H TRP 4 -2.930 -1.785 2.637 29 HA TRP 4 HA TRP 4 -2.015 0.508 3.479 30 1HB TRP 4 1HB TRP 4 -0.330 -1.571 2.092 31 2HB TRP 4 2HB TRP 4 0.388 -0.251 2.992 32 HD1 TRP 4 HD1 TRP 4 -2.224 -3.057 3.626 33 HE1 TRP 4 HE1 TRP 4 -1.944 -3.855 6.052 34 HE3 TRP 4 HE3 TRP 4 1.443 0.106 5.163 35 HZ2 TRP 4 HZ2 TRP 4 -0.370 -3.234 8.350 36 HZ3 TRP 4 HZ3 TRP 4 2.328 -0.007 7.479 37 HH2 TRP 4 HH2 TRP 4 1.423 -1.679 9.075 38 H LEU 5 H LEU 5 -0.985 -0.494 0.222 39 HA LEU 5 HA LEU 5 0.445 1.587 -0.767 40 1HB LEU 5 1HB LEU 5 -0.028 -0.144 -2.236 41 2HB LEU 5 2HB LEU 5 -1.736 -0.169 -1.816 42 HG LEU 5 HG LEU 5 -1.957 2.056 -3.016 43 1HD1 LEU 5 1HD1 LEU 5 0.815 1.282 -3.981 44 2HD1 LEU 5 2HD1 LEU 5 -0.158 2.603 -4.626 45 3HD1 LEU 5 3HD1 LEU 5 0.432 2.672 -2.965 46 1HD2 LEU 5 1HD2 LEU 5 -2.267 -0.429 -3.923 47 2HD2 LEU 5 2HD2 LEU 5 -2.407 0.954 -5.008 48 3HD2 LEU 5 3HD2 LEU 5 -0.908 0.026 -4.952 49 H ALA 6 H ALA 6 -3.158 1.648 -0.685 50 HA ALA 6 HA ALA 6 -3.145 4.521 -1.393 51 1HB ALA 6 1HB ALA 6 -4.726 2.474 -2.076 52 2HB ALA 6 2HB ALA 6 -5.600 2.997 -0.635 53 3HB ALA 6 3HB ALA 6 -5.348 4.121 -1.971 54 H HIS 7 H HIS 7 -2.386 3.204 1.414 55 HA HIS 7 HA HIS 7 -4.068 5.106 3.018 56 1HB HIS 7 1HB HIS 7 -2.932 2.473 3.991 57 2HB HIS 7 2HB HIS 7 -4.209 3.436 4.727 58 HD1 HIS 7 HD1 HIS 7 -6.308 2.082 4.488 59 HD2 HIS 7 HD2 HIS 7 -4.049 2.031 0.992 60 HE1 HIS 7 HE1 HIS 7 -7.652 0.786 2.767 61 HE2 HIS 7 HE2 HIS 7 -6.294 0.773 0.636 62 H LYS 8 H LYS 8 -0.910 3.591 2.523 63 HA LYS 8 HA LYS 8 0.312 5.121 4.729 64 1HB LYS 8 1HB LYS 8 2.309 3.855 4.070 65 2HB LYS 8 2HB LYS 8 0.922 2.767 4.150 66 1HG LYS 8 1HG LYS 8 0.684 2.728 1.781 67 2HG LYS 8 2HG LYS 8 1.760 4.111 1.575 68 1HD LYS 8 1HD LYS 8 2.847 1.685 2.943 69 2HD LYS 8 2HD LYS 8 2.632 1.623 1.192 70 1HE LYS 8 1HE LYS 8 3.825 4.030 1.358 71 2HE LYS 8 2HE LYS 8 4.524 3.273 2.803 72 1HZ LYS 8 1HZ LYS 8 4.841 1.252 1.294 73 2HZ LYS 8 2HZ LYS 8 4.627 2.335 0.002 74 3HZ LYS 8 3HZ LYS 8 5.909 2.558 1.089 75 H ALA 9 H ALA 9 -0.861 6.312 2.126 76 HA ALA 9 HA ALA 9 1.523 7.589 0.920 77 1HB ALA 9 1HB ALA 9 -1.442 7.462 0.409 78 2HB ALA 9 2HB ALA 9 -0.473 8.707 -0.380 79 3HB ALA 9 3HB ALA 9 -0.116 7.003 -0.659 80 H LEU 10 H LEU 10 -1.020 8.274 3.220 81 HA LEU 10 HA LEU 10 -0.391 11.179 3.252 82 1HB LEU 10 1HB LEU 10 -2.700 9.789 3.420 83 2HB LEU 10 2HB LEU 10 -2.311 9.894 5.137 84 HG LEU 10 HG LEU 10 -3.631 11.830 4.619 85 1HD1 LEU 10 1HD1 LEU 10 -0.695 12.598 4.611 86 2HD1 LEU 10 2HD1 LEU 10 -2.032 13.665 5.043 87 3HD1 LEU 10 3HD1 LEU 10 -1.665 12.261 6.045 88 1HD2 LEU 10 1HD2 LEU 10 -2.121 11.681 2.111 89 2HD2 LEU 10 2HD2 LEU 10 -3.702 12.395 2.425 90 3HD2 LEU 10 3HD2 LEU 10 -2.236 13.324 2.742 91 H ALA 11 H ALA 11 0.845 8.414 4.647 92 HA ALA 11 HA ALA 11 2.331 8.119 6.467 93 1HB ALA 11 1HB ALA 11 2.391 10.851 5.671 94 2HB ALA 11 2HB ALA 11 2.389 10.829 7.434 95 3HB ALA 11 3HB ALA 11 3.638 9.959 6.544 96 1HN NH2 12 1HN NH2 13 1.632 7.268 8.447 97 2HN NH2 12 2HN NH2 13 0.406 7.926 9.419 Start of MODEL 31 1 1H ACE 0 1H ACE 14 -0.411 -9.173 2.277 2 2H ACE 0 2H ACE 14 -2.061 -9.508 2.802 3 3H ACE 0 3H ACE 14 -0.821 -9.117 3.992 4 H ILE 1 H ILE 1 0.395 -6.916 2.767 5 HA ILE 1 HA ILE 1 -1.081 -4.727 3.585 6 HB ILE 1 HB ILE 1 1.112 -5.277 1.683 7 1HG1 ILE 1 1HG1 ILE 1 2.068 -3.322 3.015 8 2HG1 ILE 1 2HG1 ILE 1 0.575 -3.363 3.958 9 1HG2 ILE 1 1HG2 ILE 1 -0.758 -3.030 1.221 10 2HG2 ILE 1 2HG2 ILE 1 0.936 -2.559 1.345 11 3HG2 ILE 1 3HG2 ILE 1 0.434 -3.738 0.135 12 1HD1 ILE 1 1HD1 ILE 1 1.011 -5.758 4.485 13 2HD1 ILE 1 2HD1 ILE 1 2.545 -5.645 3.622 14 3HD1 ILE 1 3HD1 ILE 1 2.286 -4.695 5.085 15 H ASP 2 H ASP 2 -0.705 -5.207 0.109 16 HA ASP 2 HA ASP 2 -2.219 -4.939 -1.674 17 1HB ASP 2 1HB ASP 2 -3.677 -6.196 0.589 18 2HB ASP 2 2HB ASP 2 -4.685 -5.521 -0.692 19 H TYR 3 H TYR 3 -4.234 -3.894 1.082 20 HA TYR 3 HA TYR 3 -5.069 -1.544 -0.396 21 1HB TYR 3 1HB TYR 3 -6.386 -1.089 1.616 22 2HB TYR 3 2HB TYR 3 -6.518 -2.785 1.167 23 HD1 TYR 3 HD1 TYR 3 -5.379 -4.531 2.482 24 HD2 TYR 3 HD2 TYR 3 -5.225 -0.391 3.613 25 HE1 TYR 3 HE1 TYR 3 -4.590 -5.174 4.743 26 HE2 TYR 3 HE2 TYR 3 -4.442 -1.034 5.873 27 HH TYR 3 HH TYR 3 -4.511 -2.968 7.352 28 H TRP 4 H TRP 4 -3.149 -1.884 2.638 29 HA TRP 4 HA TRP 4 -2.348 0.458 3.532 30 1HB TRP 4 1HB TRP 4 -0.496 -1.590 2.311 31 2HB TRP 4 2HB TRP 4 0.083 -0.267 3.300 32 HD1 TRP 4 HD1 TRP 4 -2.428 -3.205 3.590 33 HE1 TRP 4 HE1 TRP 4 -2.366 -4.051 6.017 34 HE3 TRP 4 HE3 TRP 4 0.828 0.148 5.601 35 HZ2 TRP 4 HZ2 TRP 4 -1.109 -3.395 8.485 36 HZ3 TRP 4 HZ3 TRP 4 1.448 0.023 8.001 37 HH2 TRP 4 HH2 TRP 4 0.480 -1.747 9.447 38 H LEU 5 H LEU 5 -1.151 -0.627 0.372 39 HA LEU 5 HA LEU 5 0.387 1.374 -0.602 40 1HB LEU 5 1HB LEU 5 -0.513 -0.677 -1.730 41 2HB LEU 5 2HB LEU 5 -2.032 0.160 -1.994 42 HG LEU 5 HG LEU 5 -1.190 0.920 -3.942 43 1HD1 LEU 5 1HD1 LEU 5 0.802 2.301 -2.128 44 2HD1 LEU 5 2HD1 LEU 5 0.754 2.567 -3.869 45 3HD1 LEU 5 3HD1 LEU 5 -0.640 2.989 -2.874 46 1HD2 LEU 5 1HD2 LEU 5 1.343 -0.339 -2.896 47 2HD2 LEU 5 2HD2 LEU 5 0.264 -0.930 -4.158 48 3HD2 LEU 5 3HD2 LEU 5 1.294 0.469 -4.463 49 H ALA 6 H ALA 6 -3.204 1.572 -0.516 50 HA ALA 6 HA ALA 6 -3.115 4.413 -1.339 51 1HB ALA 6 1HB ALA 6 -4.862 2.211 -1.576 52 2HB ALA 6 2HB ALA 6 -5.706 3.389 -0.570 53 3HB ALA 6 3HB ALA 6 -5.130 3.850 -2.172 54 H HIS 7 H HIS 7 -2.226 3.397 1.495 55 HA HIS 7 HA HIS 7 -3.912 5.374 2.996 56 1HB HIS 7 1HB HIS 7 -2.865 2.857 4.285 57 2HB HIS 7 2HB HIS 7 -4.237 3.848 4.765 58 HD1 HIS 7 HD1 HIS 7 -6.332 2.505 4.404 59 HD2 HIS 7 HD2 HIS 7 -3.569 1.923 1.352 60 HE1 HIS 7 HE1 HIS 7 -7.415 0.923 2.731 61 HE2 HIS 7 HE2 HIS 7 -5.742 0.577 0.869 62 H LYS 8 H LYS 8 -0.941 3.380 3.221 63 HA LYS 8 HA LYS 8 0.448 4.900 5.146 64 1HB LYS 8 1HB LYS 8 2.454 3.871 4.043 65 2HB LYS 8 2HB LYS 8 1.155 2.713 4.327 66 1HG LYS 8 1HG LYS 8 0.389 3.024 1.984 67 2HG LYS 8 2HG LYS 8 1.735 4.129 1.708 68 1HD LYS 8 1HD LYS 8 2.530 1.551 2.887 69 2HD LYS 8 2HD LYS 8 1.831 1.417 1.274 70 1HE LYS 8 1HE LYS 8 3.474 3.559 0.904 71 2HE LYS 8 2HE LYS 8 4.397 2.643 2.112 72 1HZ LYS 8 1HZ LYS 8 3.136 1.086 0.001 73 2HZ LYS 8 2HZ LYS 8 4.443 2.060 -0.481 74 3HZ LYS 8 3HZ LYS 8 4.653 0.890 0.734 75 H ALA 9 H ALA 9 2.818 5.778 3.954 76 HA ALA 9 HA ALA 9 2.475 8.449 3.372 77 1HB ALA 9 1HB ALA 9 4.447 6.338 2.693 78 2HB ALA 9 2HB ALA 9 4.569 7.824 1.752 79 3HB ALA 9 3HB ALA 9 4.693 7.881 3.510 80 H LEU 10 H LEU 10 3.145 6.189 0.683 81 HA LEU 10 HA LEU 10 2.355 6.195 -1.544 82 1HB LEU 10 1HB LEU 10 0.279 5.670 -0.355 83 2HB LEU 10 2HB LEU 10 -0.008 7.383 -0.053 84 HG LEU 10 HG LEU 10 0.247 7.501 -2.713 85 1HD1 LEU 10 1HD1 LEU 10 0.271 4.722 -2.205 86 2HD1 LEU 10 2HD1 LEU 10 -1.325 5.080 -2.864 87 3HD1 LEU 10 3HD1 LEU 10 0.122 5.516 -3.772 88 1HD2 LEU 10 1HD2 LEU 10 -1.982 7.177 -0.838 89 2HD2 LEU 10 2HD2 LEU 10 -1.800 8.312 -2.174 90 3HD2 LEU 10 3HD2 LEU 10 -2.394 6.680 -2.479 91 H ALA 11 H ALA 11 0.544 9.084 -0.576 92 HA ALA 11 HA ALA 11 1.486 10.641 -2.800 93 1HB ALA 11 1HB ALA 11 -0.511 10.737 -0.880 94 2HB ALA 11 2HB ALA 11 0.516 12.104 -0.445 95 3HB ALA 11 3HB ALA 11 -0.179 12.003 -2.063 96 1HN NH2 12 1HN NH2 13 3.584 11.488 -2.957 97 2HN NH2 12 2HN NH2 13 4.517 12.042 -1.652 Start of MODEL 32 1 1H ACE 0 1H ACE 14 -0.423 -9.252 2.422 2 2H ACE 0 2H ACE 14 -2.148 -9.585 2.579 3 3H ACE 0 3H ACE 14 -1.177 -9.265 4.017 4 H ILE 1 H ILE 1 0.309 -7.061 2.712 5 HA ILE 1 HA ILE 1 -1.112 -4.835 3.546 6 HB ILE 1 HB ILE 1 1.055 -5.425 1.618 7 1HG1 ILE 1 1HG1 ILE 1 2.089 -3.544 2.992 8 2HG1 ILE 1 2HG1 ILE 1 0.602 -3.545 3.943 9 1HG2 ILE 1 1HG2 ILE 1 -0.761 -3.123 1.232 10 2HG2 ILE 1 2HG2 ILE 1 0.941 -2.688 1.361 11 3HG2 ILE 1 3HG2 ILE 1 0.413 -3.825 0.121 12 1HD1 ILE 1 1HD1 ILE 1 0.950 -5.991 4.377 13 2HD1 ILE 1 2HD1 ILE 1 2.511 -5.870 3.564 14 3HD1 ILE 1 3HD1 ILE 1 2.221 -4.973 5.054 15 H ASP 2 H ASP 2 -0.748 -5.283 0.068 16 HA ASP 2 HA ASP 2 -2.275 -4.998 -1.707 17 1HB ASP 2 1HB ASP 2 -4.263 -5.705 0.474 18 2HB ASP 2 2HB ASP 2 -4.509 -5.879 -1.263 19 H TYR 3 H TYR 3 -4.231 -3.896 1.067 20 HA TYR 3 HA TYR 3 -5.026 -1.514 -0.382 21 1HB TYR 3 1HB TYR 3 -6.330 -1.062 1.640 22 2HB TYR 3 2HB TYR 3 -6.487 -2.751 1.175 23 HD1 TYR 3 HD1 TYR 3 -5.334 -4.525 2.461 24 HD2 TYR 3 HD2 TYR 3 -5.187 -0.404 3.658 25 HE1 TYR 3 HE1 TYR 3 -4.542 -5.203 4.711 26 HE2 TYR 3 HE2 TYR 3 -4.400 -1.081 5.906 27 HH TYR 3 HH TYR 3 -4.730 -3.929 7.181 28 H TRP 4 H TRP 4 -3.127 -1.896 2.651 29 HA TRP 4 HA TRP 4 -2.280 0.369 3.611 30 1HB TRP 4 1HB TRP 4 -0.482 -1.644 2.266 31 2HB TRP 4 2HB TRP 4 0.150 -0.359 3.277 32 HD1 TRP 4 HD1 TRP 4 -2.409 -3.257 3.552 33 HE1 TRP 4 HE1 TRP 4 -2.329 -4.155 5.961 34 HE3 TRP 4 HE3 TRP 4 0.949 -0.020 5.575 35 HZ2 TRP 4 HZ2 TRP 4 -1.015 -3.575 8.426 36 HZ3 TRP 4 HZ3 TRP 4 1.608 -0.205 7.959 37 HH2 TRP 4 HH2 TRP 4 0.628 -1.982 9.387 38 H LEU 5 H LEU 5 -0.976 -0.518 0.418 39 HA LEU 5 HA LEU 5 0.475 1.636 -0.376 40 1HB LEU 5 1HB LEU 5 0.189 -0.091 -1.910 41 2HB LEU 5 2HB LEU 5 -1.559 -0.126 -1.695 42 HG LEU 5 HG LEU 5 -1.663 2.112 -2.857 43 1HD1 LEU 5 1HD1 LEU 5 0.970 2.302 -2.373 44 2HD1 LEU 5 2HD1 LEU 5 1.051 1.574 -3.977 45 3HD1 LEU 5 3HD1 LEU 5 0.215 3.110 -3.747 46 1HD2 LEU 5 1HD2 LEU 5 -0.498 -0.290 -4.296 47 2HD2 LEU 5 2HD2 LEU 5 -2.205 0.104 -4.091 48 3HD2 LEU 5 3HD2 LEU 5 -1.187 1.104 -5.129 49 H ALA 6 H ALA 6 -3.118 1.590 -0.435 50 HA ALA 6 HA ALA 6 -3.180 4.429 -1.259 51 1HB ALA 6 1HB ALA 6 -4.879 2.084 -1.302 52 2HB ALA 6 2HB ALA 6 -5.756 3.470 -0.654 53 3HB ALA 6 3HB ALA 6 -5.011 3.566 -2.249 54 H HIS 7 H HIS 7 -2.253 3.527 1.563 55 HA HIS 7 HA HIS 7 -4.107 5.358 3.047 56 1HB HIS 7 1HB HIS 7 -2.859 2.903 4.294 57 2HB HIS 7 2HB HIS 7 -4.268 3.809 4.838 58 HD1 HIS 7 HD1 HIS 7 -6.351 2.470 4.440 59 HD2 HIS 7 HD2 HIS 7 -3.554 1.912 1.415 60 HE1 HIS 7 HE1 HIS 7 -7.400 0.866 2.768 61 HE2 HIS 7 HE2 HIS 7 -5.705 0.533 0.921 62 H LYS 8 H LYS 8 -2.256 4.462 5.429 63 HA LYS 8 HA LYS 8 -0.285 5.262 6.437 64 1HB LYS 8 1HB LYS 8 0.627 5.789 3.600 65 2HB LYS 8 2HB LYS 8 1.619 5.379 4.997 66 1HG LYS 8 1HG LYS 8 0.758 3.134 5.054 67 2HG LYS 8 2HG LYS 8 -0.478 3.517 3.854 68 1HD LYS 8 1HD LYS 8 1.044 3.565 2.099 69 2HD LYS 8 2HD LYS 8 2.402 3.961 3.153 70 1HE LYS 8 1HE LYS 8 1.808 1.541 4.168 71 2HE LYS 8 2HE LYS 8 1.228 1.296 2.507 72 1HZ LYS 8 1HZ LYS 8 3.330 2.183 1.687 73 2HZ LYS 8 2HZ LYS 8 3.893 2.369 3.275 74 3HZ LYS 8 3HZ LYS 8 3.593 0.815 2.659 75 H ALA 9 H ALA 9 1.194 7.344 6.320 76 HA ALA 9 HA ALA 9 -0.436 9.654 6.652 77 1HB ALA 9 1HB ALA 9 1.961 9.031 7.463 78 2HB ALA 9 2HB ALA 9 2.491 9.705 5.922 79 3HB ALA 9 3HB ALA 9 1.631 10.720 7.079 80 H LEU 10 H LEU 10 -1.667 9.467 4.534 81 HA LEU 10 HA LEU 10 -0.159 10.812 2.314 82 1HB LEU 10 1HB LEU 10 -1.383 8.287 2.435 83 2HB LEU 10 2HB LEU 10 -2.510 9.290 1.522 84 HG LEU 10 HG LEU 10 -0.831 8.201 0.048 85 1HD1 LEU 10 1HD1 LEU 10 -1.810 10.622 -0.246 86 2HD1 LEU 10 2HD1 LEU 10 -0.156 11.129 0.101 87 3HD1 LEU 10 3HD1 LEU 10 -0.487 10.088 -1.285 88 1HD2 LEU 10 1HD2 LEU 10 0.927 9.015 2.142 89 2HD2 LEU 10 2HD2 LEU 10 1.325 8.097 0.690 90 3HD2 LEU 10 3HD2 LEU 10 1.426 9.857 0.676 91 H ALA 11 H ALA 11 -3.565 10.132 3.222 92 HA ALA 11 HA ALA 11 -5.430 11.582 3.337 93 1HB ALA 11 1HB ALA 11 -3.149 12.845 4.452 94 2HB ALA 11 2HB ALA 11 -3.979 14.071 3.494 95 3HB ALA 11 3HB ALA 11 -4.841 13.219 4.775 96 1HN NH2 12 1HN NH2 13 -6.688 12.480 1.655 97 2HN NH2 12 2HN NH2 13 -6.055 13.179 0.244 Start of MODEL 33 1 1H ACE 0 1H ACE 14 -2.170 -9.457 2.538 2 2H ACE 0 2H ACE 14 -1.695 -9.179 4.213 3 3H ACE 0 3H ACE 14 -0.480 -9.152 2.936 4 H ILE 1 H ILE 1 0.206 -7.066 2.716 5 HA ILE 1 HA ILE 1 -1.034 -4.727 3.528 6 HB ILE 1 HB ILE 1 0.944 -5.509 1.461 7 1HG1 ILE 1 1HG1 ILE 1 2.218 -3.703 2.735 8 2HG1 ILE 1 2HG1 ILE 1 0.817 -3.605 3.805 9 1HG2 ILE 1 1HG2 ILE 1 -0.742 -3.106 1.192 10 2HG2 ILE 1 2HG2 ILE 1 0.984 -2.756 1.224 11 3HG2 ILE 1 3HG2 ILE 1 0.331 -3.859 0.014 12 1HD1 ILE 1 1HD1 ILE 1 2.235 -6.210 3.219 13 2HD1 ILE 1 2HD1 ILE 1 2.678 -5.169 4.572 14 3HD1 ILE 1 3HD1 ILE 1 1.065 -5.879 4.496 15 H ASP 2 H ASP 2 -0.895 -5.262 0.052 16 HA ASP 2 HA ASP 2 -2.516 -4.951 -1.635 17 1HB ASP 2 1HB ASP 2 -3.559 -6.757 -0.183 18 2HB ASP 2 2HB ASP 2 -4.448 -5.477 0.643 19 H TYR 3 H TYR 3 -4.222 -3.718 1.242 20 HA TYR 3 HA TYR 3 -5.029 -1.324 -0.175 21 1HB TYR 3 1HB TYR 3 -6.228 -0.859 1.866 22 2HB TYR 3 2HB TYR 3 -6.340 -2.586 1.551 23 HD1 TYR 3 HD1 TYR 3 -5.023 -4.197 2.882 24 HD2 TYR 3 HD2 TYR 3 -4.972 0.012 3.728 25 HE1 TYR 3 HE1 TYR 3 -4.028 -4.655 5.106 26 HE2 TYR 3 HE2 TYR 3 -3.978 -0.444 5.951 27 HH TYR 3 HH TYR 3 -3.068 -2.002 7.268 28 H TRP 4 H TRP 4 -2.883 -1.767 2.688 29 HA TRP 4 HA TRP 4 -1.912 0.491 3.567 30 1HB TRP 4 1HB TRP 4 -0.281 -1.586 2.106 31 2HB TRP 4 2HB TRP 4 0.471 -0.298 3.027 32 HD1 TRP 4 HD1 TRP 4 -2.181 -3.070 3.633 33 HE1 TRP 4 HE1 TRP 4 -1.886 -3.931 6.034 34 HE3 TRP 4 HE3 TRP 4 1.576 -0.021 5.193 35 HZ2 TRP 4 HZ2 TRP 4 -0.264 -3.404 8.322 36 HZ3 TRP 4 HZ3 TRP 4 2.492 -0.217 7.490 37 HH2 TRP 4 HH2 TRP 4 1.576 -1.906 9.057 38 H LEU 5 H LEU 5 -0.884 -0.466 0.296 39 HA LEU 5 HA LEU 5 0.521 1.658 -0.658 40 1HB LEU 5 1HB LEU 5 0.088 -0.115 -2.113 41 2HB LEU 5 2HB LEU 5 -1.640 -0.099 -1.776 42 HG LEU 5 HG LEU 5 -1.755 2.129 -2.977 43 1HD1 LEU 5 1HD1 LEU 5 1.137 1.487 -3.233 44 2HD1 LEU 5 2HD1 LEU 5 0.350 2.129 -4.675 45 3HD1 LEU 5 3HD1 LEU 5 0.334 3.056 -3.174 46 1HD2 LEU 5 1HD2 LEU 5 -1.479 -0.551 -4.003 47 2HD2 LEU 5 2HD2 LEU 5 -2.499 0.756 -4.604 48 3HD2 LEU 5 3HD2 LEU 5 -0.841 0.594 -5.182 49 H ALA 6 H ALA 6 -3.079 1.610 -0.682 50 HA ALA 6 HA ALA 6 -3.135 4.494 -1.338 51 1HB ALA 6 1HB ALA 6 -4.619 2.437 -2.139 52 2HB ALA 6 2HB ALA 6 -5.544 2.836 -0.693 53 3HB ALA 6 3HB ALA 6 -5.327 4.042 -1.960 54 H HIS 7 H HIS 7 -2.606 2.957 1.499 55 HA HIS 7 HA HIS 7 -4.317 4.877 3.045 56 1HB HIS 7 1HB HIS 7 -3.281 2.168 3.931 57 2HB HIS 7 2HB HIS 7 -4.522 3.143 4.714 58 HD1 HIS 7 HD1 HIS 7 -6.690 1.932 4.349 59 HD2 HIS 7 HD2 HIS 7 -4.363 1.968 0.901 60 HE1 HIS 7 HE1 HIS 7 -8.068 0.831 2.523 61 HE2 HIS 7 HE2 HIS 7 -6.669 0.877 0.421 62 H LYS 8 H LYS 8 -2.300 3.226 5.126 63 HA LYS 8 HA LYS 8 -0.322 3.805 6.255 64 1HB LYS 8 1HB LYS 8 0.326 5.333 3.722 65 2HB LYS 8 2HB LYS 8 1.453 4.574 4.846 66 1HG LYS 8 1HG LYS 8 -0.383 2.573 3.954 67 2HG LYS 8 2HG LYS 8 0.234 3.422 2.537 68 1HD LYS 8 1HD LYS 8 2.363 2.932 4.444 69 2HD LYS 8 2HD LYS 8 1.558 1.426 4.007 70 1HE LYS 8 1HE LYS 8 1.917 1.856 1.634 71 2HE LYS 8 2HE LYS 8 2.592 3.457 1.996 72 1HZ LYS 8 1HZ LYS 8 4.088 2.059 3.600 73 2HZ LYS 8 2HZ LYS 8 3.732 0.802 2.513 74 3HZ LYS 8 3HZ LYS 8 4.498 2.215 1.963 75 H ALA 9 H ALA 9 1.026 6.414 5.575 76 HA ALA 9 HA ALA 9 -0.309 8.089 7.502 77 1HB ALA 9 1HB ALA 9 2.173 7.894 6.425 78 2HB ALA 9 2HB ALA 9 1.555 9.269 5.509 79 3HB ALA 9 3HB ALA 9 1.607 9.335 7.270 80 H LEU 10 H LEU 10 -0.945 7.489 4.205 81 HA LEU 10 HA LEU 10 -2.128 10.169 3.710 82 1HB LEU 10 1HB LEU 10 -1.078 7.906 2.191 83 2HB LEU 10 2HB LEU 10 -2.626 8.464 1.553 84 HG LEU 10 HG LEU 10 -1.528 10.853 1.860 85 1HD1 LEU 10 1HD1 LEU 10 0.667 8.981 2.316 86 2HD1 LEU 10 2HD1 LEU 10 1.007 10.090 0.987 87 3HD1 LEU 10 3HD1 LEU 10 0.609 10.724 2.584 88 1HD2 LEU 10 1HD2 LEU 10 -1.442 8.842 -0.304 89 2HD2 LEU 10 2HD2 LEU 10 -2.013 10.510 -0.341 90 3HD2 LEU 10 3HD2 LEU 10 -0.290 10.165 -0.484 91 H ALA 11 H ALA 11 -4.396 10.207 2.818 92 HA ALA 11 HA ALA 11 -6.237 8.048 3.048 93 1HB ALA 11 1HB ALA 11 -5.558 9.592 5.523 94 2HB ALA 11 2HB ALA 11 -7.232 9.083 5.299 95 3HB ALA 11 3HB ALA 11 -5.944 7.880 5.347 96 1HN NH2 12 1HN NH2 13 -8.618 9.188 3.608 97 2HN NH2 12 2HN NH2 13 -8.862 10.645 2.773 Start of MODEL 34 1 1H ACE 0 1H ACE 14 -2.356 -9.540 2.407 2 2H ACE 0 2H ACE 14 -1.928 -9.316 4.104 3 3H ACE 0 3H ACE 14 -0.670 -9.303 2.869 4 H ILE 1 H ILE 1 0.067 -7.260 2.539 5 HA ILE 1 HA ILE 1 -1.051 -4.877 3.443 6 HB ILE 1 HB ILE 1 0.805 -5.681 1.256 7 1HG1 ILE 1 1HG1 ILE 1 0.929 -3.997 3.767 8 2HG1 ILE 1 2HG1 ILE 1 1.695 -5.562 3.478 9 1HG2 ILE 1 1HG2 ILE 1 -0.738 -3.188 1.250 10 2HG2 ILE 1 2HG2 ILE 1 0.996 -2.899 1.287 11 3HG2 ILE 1 3HG2 ILE 1 0.293 -3.864 -0.007 12 1HD1 ILE 1 1HD1 ILE 1 2.928 -4.358 1.539 13 2HD1 ILE 1 2HD1 ILE 1 2.431 -2.870 2.345 14 3HD1 ILE 1 3HD1 ILE 1 3.458 -4.029 3.190 15 H ASP 2 H ASP 2 -0.955 -5.250 -0.045 16 HA ASP 2 HA ASP 2 -2.578 -4.834 -1.704 17 1HB ASP 2 1HB ASP 2 -3.840 -6.201 0.530 18 2HB ASP 2 2HB ASP 2 -4.985 -5.130 -0.279 19 H TYR 3 H TYR 3 -4.172 -3.687 1.271 20 HA TYR 3 HA TYR 3 -4.999 -1.224 -0.007 21 1HB TYR 3 1HB TYR 3 -6.142 -0.857 2.059 22 2HB TYR 3 2HB TYR 3 -6.200 -2.590 1.757 23 HD1 TYR 3 HD1 TYR 3 -4.687 0.081 3.784 24 HD2 TYR 3 HD2 TYR 3 -4.922 -4.153 3.115 25 HE1 TYR 3 HE1 TYR 3 -3.587 -0.322 5.967 26 HE2 TYR 3 HE2 TYR 3 -3.823 -4.558 5.301 27 HH TYR 3 HH TYR 3 -3.582 -3.283 7.497 28 H TRP 4 H TRP 4 -2.711 -1.838 2.699 29 HA TRP 4 HA TRP 4 -1.701 0.392 3.642 30 1HB TRP 4 1HB TRP 4 -0.145 -1.658 2.073 31 2HB TRP 4 2HB TRP 4 0.649 -0.422 3.024 32 HD1 TRP 4 HD1 TRP 4 -2.046 -3.168 3.605 33 HE1 TRP 4 HE1 TRP 4 -1.694 -4.124 5.962 34 HE3 TRP 4 HE3 TRP 4 1.829 -0.275 5.143 35 HZ2 TRP 4 HZ2 TRP 4 0.017 -3.721 8.213 36 HZ3 TRP 4 HZ3 TRP 4 2.820 -0.569 7.399 37 HH2 TRP 4 HH2 TRP 4 1.918 -2.295 8.937 38 H LEU 5 H LEU 5 -0.908 -0.470 0.280 39 HA LEU 5 HA LEU 5 0.551 1.727 -0.567 40 1HB LEU 5 1HB LEU 5 0.230 -0.109 -2.005 41 2HB LEU 5 2HB LEU 5 -1.521 -0.062 -1.821 42 HG LEU 5 HG LEU 5 -1.465 2.192 -3.006 43 1HD1 LEU 5 1HD1 LEU 5 1.113 2.309 -2.560 44 2HD1 LEU 5 2HD1 LEU 5 1.232 1.314 -4.012 45 3HD1 LEU 5 3HD1 LEU 5 0.485 2.909 -4.096 46 1HD2 LEU 5 1HD2 LEU 5 -1.277 -0.492 -4.009 47 2HD2 LEU 5 2HD2 LEU 5 -2.138 0.880 -4.709 48 3HD2 LEU 5 3HD2 LEU 5 -0.450 0.589 -5.131 49 H ALA 6 H ALA 6 -3.044 1.515 -0.630 50 HA ALA 6 HA ALA 6 -3.235 4.356 -1.421 51 1HB ALA 6 1HB ALA 6 -4.641 2.185 -2.063 52 2HB ALA 6 2HB ALA 6 -5.561 2.645 -0.631 53 3HB ALA 6 3HB ALA 6 -5.410 3.770 -1.981 54 H HIS 7 H HIS 7 -2.644 2.968 1.499 55 HA HIS 7 HA HIS 7 -4.418 4.900 2.952 56 1HB HIS 7 1HB HIS 7 -3.235 2.274 3.911 57 2HB HIS 7 2HB HIS 7 -4.462 3.240 4.731 58 HD1 HIS 7 HD1 HIS 7 -6.629 1.983 4.491 59 HD2 HIS 7 HD2 HIS 7 -4.444 1.955 0.949 60 HE1 HIS 7 HE1 HIS 7 -8.062 0.817 2.749 61 HE2 HIS 7 HE2 HIS 7 -6.748 0.820 0.594 62 H LYS 8 H LYS 8 -2.084 3.316 4.886 63 HA LYS 8 HA LYS 8 -0.154 4.105 5.970 64 1HB LYS 8 1HB LYS 8 0.118 5.652 3.371 65 2HB LYS 8 2HB LYS 8 1.420 5.230 4.482 66 1HG LYS 8 1HG LYS 8 0.030 2.826 3.848 67 2HG LYS 8 2HG LYS 8 0.352 3.670 2.332 68 1HD LYS 8 1HD LYS 8 2.502 3.023 2.436 69 2HD LYS 8 2HD LYS 8 2.684 3.901 3.955 70 1HE LYS 8 1HE LYS 8 2.128 1.988 5.258 71 2HE LYS 8 2HE LYS 8 1.471 1.128 3.851 72 1HZ LYS 8 1HZ LYS 8 3.797 1.500 2.870 73 2HZ LYS 8 2HZ LYS 8 4.285 1.767 4.475 74 3HZ LYS 8 3HZ LYS 8 3.607 0.275 4.027 75 H ALA 9 H ALA 9 0.884 6.852 5.307 76 HA ALA 9 HA ALA 9 -0.870 8.344 7.163 77 1HB ALA 9 1HB ALA 9 1.804 8.103 6.919 78 2HB ALA 9 2HB ALA 9 1.562 9.526 5.905 79 3HB ALA 9 3HB ALA 9 1.050 9.549 7.593 80 H LEU 10 H LEU 10 -1.885 10.331 6.592 81 HA LEU 10 HA LEU 10 -1.568 11.648 4.055 82 1HB LEU 10 1HB LEU 10 -3.458 10.782 2.865 83 2HB LEU 10 2HB LEU 10 -2.593 9.373 3.478 84 HG LEU 10 HG LEU 10 -4.341 10.106 5.548 85 1HD1 LEU 10 1HD1 LEU 10 -5.341 11.213 3.187 86 2HD1 LEU 10 2HD1 LEU 10 -6.229 9.699 3.365 87 3HD1 LEU 10 3HD1 LEU 10 -6.259 10.898 4.659 88 1HD2 LEU 10 1HD2 LEU 10 -3.633 7.859 4.049 89 2HD2 LEU 10 2HD2 LEU 10 -4.739 7.882 5.423 90 3HD2 LEU 10 3HD2 LEU 10 -5.369 8.021 3.782 91 H ALA 11 H ALA 11 -1.886 12.383 6.840 92 HA ALA 11 HA ALA 11 -3.193 13.786 8.244 93 1HB ALA 11 1HB ALA 11 -2.318 15.225 6.417 94 2HB ALA 11 2HB ALA 11 -3.766 14.883 5.471 95 3HB ALA 11 3HB ALA 11 -3.891 15.785 6.982 96 1HN NH2 12 1HN NH2 13 -5.686 15.136 7.497 97 2HN NH2 12 2HN NH2 13 -6.899 13.952 7.406 Start of MODEL 35 1 1H ACE 0 1H ACE 14 -2.445 -9.212 3.415 2 2H ACE 0 2H ACE 14 -0.950 -8.883 4.290 3 3H ACE 0 3H ACE 14 -0.916 -9.115 2.543 4 H ILE 1 H ILE 1 0.226 -6.917 2.763 5 HA ILE 1 HA ILE 1 -0.935 -4.540 3.592 6 HB ILE 1 HB ILE 1 0.954 -5.413 1.490 7 1HG1 ILE 1 1HG1 ILE 1 2.268 -3.533 2.608 8 2HG1 ILE 1 2HG1 ILE 1 0.903 -3.369 3.716 9 1HG2 ILE 1 1HG2 ILE 1 -0.720 -2.998 1.148 10 2HG2 ILE 1 2HG2 ILE 1 1.012 -2.701 1.049 11 3HG2 ILE 1 3HG2 ILE 1 0.253 -3.864 -0.036 12 1HD1 ILE 1 1HD1 ILE 1 2.242 -6.033 3.241 13 2HD1 ILE 1 2HD1 ILE 1 2.831 -4.906 4.463 14 3HD1 ILE 1 3HD1 ILE 1 1.196 -5.557 4.579 15 H ASP 2 H ASP 2 -0.980 -5.248 0.141 16 HA ASP 2 HA ASP 2 -2.640 -4.929 -1.498 17 1HB ASP 2 1HB ASP 2 -3.778 -6.685 -0.294 18 2HB ASP 2 2HB ASP 2 -4.277 -5.565 0.972 19 H TYR 3 H TYR 3 -4.252 -3.563 1.369 20 HA TYR 3 HA TYR 3 -5.043 -1.200 -0.109 21 1HB TYR 3 1HB TYR 3 -6.162 -0.637 1.954 22 2HB TYR 3 2HB TYR 3 -6.337 -2.366 1.683 23 HD1 TYR 3 HD1 TYR 3 -4.682 0.234 3.686 24 HD2 TYR 3 HD2 TYR 3 -5.174 -3.986 3.079 25 HE1 TYR 3 HE1 TYR 3 -3.641 -0.198 5.890 26 HE2 TYR 3 HE2 TYR 3 -4.133 -4.420 5.288 27 HH TYR 3 HH TYR 3 -3.371 -3.506 7.166 28 H TRP 4 H TRP 4 -2.800 -1.623 2.683 29 HA TRP 4 HA TRP 4 -1.783 0.665 3.469 30 1HB TRP 4 1HB TRP 4 -0.224 -1.502 2.060 31 2HB TRP 4 2HB TRP 4 0.574 -0.187 2.904 32 HD1 TRP 4 HD1 TRP 4 -2.089 -2.897 3.679 33 HE1 TRP 4 HE1 TRP 4 -1.761 -3.656 6.111 34 HE3 TRP 4 HE3 TRP 4 1.699 0.205 5.051 35 HZ2 TRP 4 HZ2 TRP 4 -0.108 -3.034 8.348 36 HZ3 TRP 4 HZ3 TRP 4 2.644 0.109 7.344 37 HH2 TRP 4 HH2 TRP 4 1.743 -1.510 8.995 38 H LEU 5 H LEU 5 -0.910 -0.437 0.197 39 HA LEU 5 HA LEU 5 0.519 1.646 -0.853 40 1HB LEU 5 1HB LEU 5 0.054 -0.178 -2.239 41 2HB LEU 5 2HB LEU 5 -1.665 -0.148 -1.865 42 HG LEU 5 HG LEU 5 -1.807 2.037 -3.138 43 1HD1 LEU 5 1HD1 LEU 5 0.932 1.985 -2.973 44 2HD1 LEU 5 2HD1 LEU 5 0.666 1.389 -4.611 45 3HD1 LEU 5 3HD1 LEU 5 0.024 2.959 -4.128 46 1HD2 LEU 5 1HD2 LEU 5 -1.771 -0.627 -4.020 47 2HD2 LEU 5 2HD2 LEU 5 -2.475 0.749 -4.869 48 3HD2 LEU 5 3HD2 LEU 5 -0.817 0.255 -5.213 49 H ALA 6 H ALA 6 -3.076 1.580 -0.808 50 HA ALA 6 HA ALA 6 -3.165 4.445 -1.537 51 1HB ALA 6 1HB ALA 6 -4.701 2.192 -2.024 52 2HB ALA 6 2HB ALA 6 -5.655 3.063 -0.823 53 3HB ALA 6 3HB ALA 6 -5.207 3.853 -2.335 54 H HIS 7 H HIS 7 -2.764 2.815 1.347 55 HA HIS 7 HA HIS 7 -4.310 4.891 2.868 56 1HB HIS 7 1HB HIS 7 -3.489 2.127 3.803 57 2HB HIS 7 2HB HIS 7 -4.679 3.199 4.537 58 HD1 HIS 7 HD1 HIS 7 -6.886 2.052 4.178 59 HD2 HIS 7 HD2 HIS 7 -4.549 1.987 0.737 60 HE1 HIS 7 HE1 HIS 7 -8.292 0.987 2.354 61 HE2 HIS 7 HE2 HIS 7 -6.892 0.985 0.254 62 H LYS 8 H LYS 8 -1.934 5.853 2.192 63 HA LYS 8 HA LYS 8 -0.076 5.233 4.467 64 1HB LYS 8 1HB LYS 8 0.443 6.379 1.701 65 2HB LYS 8 2HB LYS 8 1.679 6.028 2.910 66 1HG LYS 8 1HG LYS 8 0.231 3.657 2.749 67 2HG LYS 8 2HG LYS 8 0.315 4.209 1.075 68 1HD LYS 8 1HD LYS 8 2.714 4.327 1.145 69 2HD LYS 8 2HD LYS 8 2.732 4.079 2.892 70 1HE LYS 8 1HE LYS 8 1.327 1.957 1.389 71 2HE LYS 8 2HE LYS 8 3.071 2.058 1.075 72 1HZ LYS 8 1HZ LYS 8 1.820 2.049 3.772 73 2HZ LYS 8 2HZ LYS 8 2.577 0.710 3.049 74 3HZ LYS 8 3HZ LYS 8 3.485 2.088 3.439 75 H ALA 9 H ALA 9 1.524 7.555 4.125 76 HA ALA 9 HA ALA 9 -0.017 9.513 5.598 77 1HB ALA 9 1HB ALA 9 2.597 8.863 5.332 78 2HB ALA 9 2HB ALA 9 2.528 10.248 4.242 79 3HB ALA 9 3HB ALA 9 2.065 10.433 5.934 80 H LEU 10 H LEU 10 -1.658 9.397 3.559 81 HA LEU 10 HA LEU 10 -1.145 11.891 2.014 82 1HB LEU 10 1HB LEU 10 -0.443 9.632 0.870 83 2HB LEU 10 2HB LEU 10 -2.178 9.425 0.632 84 HG LEU 10 HG LEU 10 -1.815 12.032 -0.152 85 1HD1 LEU 10 1HD1 LEU 10 0.720 10.504 -0.532 86 2HD1 LEU 10 2HD1 LEU 10 0.182 11.521 -1.870 87 3HD1 LEU 10 3HD1 LEU 10 0.476 12.233 -0.283 88 1HD2 LEU 10 1HD2 LEU 10 -1.861 9.407 -1.633 89 2HD2 LEU 10 2HD2 LEU 10 -3.139 10.615 -1.484 90 3HD2 LEU 10 3HD2 LEU 10 -1.745 10.928 -2.519 91 H ALA 11 H ALA 11 -2.864 12.546 3.636 92 HA ALA 11 HA ALA 11 -5.123 13.149 4.008 93 1HB ALA 11 1HB ALA 11 -4.809 13.042 1.361 94 2HB ALA 11 2HB ALA 11 -5.898 11.665 1.526 95 3HB ALA 11 3HB ALA 11 -6.406 13.262 2.076 96 1HN NH2 12 1HN NH2 13 -7.061 12.095 4.904 97 2HN NH2 12 2HN NH2 13 -7.132 10.413 5.125 Start of MODEL 36 1 1H ACE 0 1H ACE 14 -0.917 -9.335 2.400 2 2H ACE 0 2H ACE 14 -2.432 -9.468 3.292 3 3H ACE 0 3H ACE 14 -0.935 -9.100 4.148 4 H ILE 1 H ILE 1 0.203 -7.071 2.846 5 HA ILE 1 HA ILE 1 -1.114 -4.749 3.583 6 HB ILE 1 HB ILE 1 0.941 -5.496 1.560 7 1HG1 ILE 1 1HG1 ILE 1 0.749 -3.694 3.984 8 2HG1 ILE 1 2HG1 ILE 1 1.645 -5.208 3.832 9 1HG2 ILE 1 1HG2 ILE 1 -0.764 -3.117 1.316 10 2HG2 ILE 1 2HG2 ILE 1 0.941 -2.712 1.451 11 3HG2 ILE 1 3HG2 ILE 1 0.392 -3.786 0.167 12 1HD1 ILE 1 1HD1 ILE 1 2.661 -3.670 1.766 13 2HD1 ILE 1 2HD1 ILE 1 2.426 -2.495 3.059 14 3HD1 ILE 1 3HD1 ILE 1 3.431 -3.919 3.334 15 H ASP 2 H ASP 2 -0.794 -5.240 0.117 16 HA ASP 2 HA ASP 2 -2.346 -4.971 -1.643 17 1HB ASP 2 1HB ASP 2 -3.705 -6.249 0.616 18 2HB ASP 2 2HB ASP 2 -4.815 -5.351 -0.419 19 H TYR 3 H TYR 3 -4.183 -3.789 1.177 20 HA TYR 3 HA TYR 3 -5.011 -1.419 -0.267 21 1HB TYR 3 1HB TYR 3 -6.277 -0.975 1.739 22 2HB TYR 3 2HB TYR 3 -6.344 -2.702 1.416 23 HD1 TYR 3 HD1 TYR 3 -5.078 -4.297 2.798 24 HD2 TYR 3 HD2 TYR 3 -5.056 -0.084 3.628 25 HE1 TYR 3 HE1 TYR 3 -4.152 -4.744 5.056 26 HE2 TYR 3 HE2 TYR 3 -4.133 -0.530 5.884 27 HH TYR 3 HH TYR 3 -3.953 -3.734 7.191 28 H TRP 4 H TRP 4 -2.949 -1.792 2.662 29 HA TRP 4 HA TRP 4 -2.068 0.489 3.569 30 1HB TRP 4 1HB TRP 4 -0.339 -1.542 2.164 31 2HB TRP 4 2HB TRP 4 0.348 -0.239 3.112 32 HD1 TRP 4 HD1 TRP 4 -2.257 -3.081 3.628 33 HE1 TRP 4 HE1 TRP 4 -2.009 -3.942 6.036 34 HE3 TRP 4 HE3 TRP 4 1.372 0.053 5.302 35 HZ2 TRP 4 HZ2 TRP 4 -0.469 -3.379 8.374 36 HZ3 TRP 4 HZ3 TRP 4 2.227 -0.119 7.627 37 HH2 TRP 4 HH2 TRP 4 1.309 -1.835 9.164 38 H LEU 5 H LEU 5 -0.943 -0.440 0.323 39 HA LEU 5 HA LEU 5 0.473 1.687 -0.593 40 1HB LEU 5 1HB LEU 5 0.073 -0.054 -2.081 41 2HB LEU 5 2HB LEU 5 -1.654 -0.079 -1.747 42 HG LEU 5 HG LEU 5 -1.824 2.148 -2.934 43 1HD1 LEU 5 1HD1 LEU 5 1.052 1.796 -2.926 44 2HD1 LEU 5 2HD1 LEU 5 0.459 1.952 -4.580 45 3HD1 LEU 5 3HD1 LEU 5 0.111 3.212 -3.395 46 1HD2 LEU 5 1HD2 LEU 5 -1.563 -0.502 -3.946 47 2HD2 LEU 5 2HD2 LEU 5 -2.470 0.837 -4.650 48 3HD2 LEU 5 3HD2 LEU 5 -0.785 0.576 -5.104 49 H ALA 6 H ALA 6 -3.131 1.665 -0.623 50 HA ALA 6 HA ALA 6 -3.164 4.546 -1.303 51 1HB ALA 6 1HB ALA 6 -5.227 2.366 -0.925 52 2HB ALA 6 2HB ALA 6 -5.672 4.037 -1.267 53 3HB ALA 6 3HB ALA 6 -4.718 3.121 -2.435 54 H HIS 7 H HIS 7 -2.525 3.133 1.523 55 HA HIS 7 HA HIS 7 -4.267 5.010 3.089 56 1HB HIS 7 1HB HIS 7 -3.131 2.364 4.031 57 2HB HIS 7 2HB HIS 7 -4.424 3.304 4.770 58 HD1 HIS 7 HD1 HIS 7 -6.517 1.954 4.450 59 HD2 HIS 7 HD2 HIS 7 -4.191 2.015 0.998 60 HE1 HIS 7 HE1 HIS 7 -7.830 0.722 2.659 61 HE2 HIS 7 HE2 HIS 7 -6.430 0.777 0.556 62 H LYS 8 H LYS 8 -2.724 4.151 5.520 63 HA LYS 8 HA LYS 8 -0.842 4.892 6.724 64 1HB LYS 8 1HB LYS 8 0.390 4.699 3.956 65 2HB LYS 8 2HB LYS 8 1.256 4.636 5.492 66 1HG LYS 8 1HG LYS 8 -0.910 2.663 4.727 67 2HG LYS 8 2HG LYS 8 0.808 2.375 4.443 68 1HD LYS 8 1HD LYS 8 0.951 1.590 6.549 69 2HD LYS 8 2HD LYS 8 0.629 3.229 7.118 70 1HE LYS 8 1HE LYS 8 -1.551 2.750 7.650 71 2HE LYS 8 2HE LYS 8 -1.755 1.671 6.256 72 1HZ LYS 8 1HZ LYS 8 0.163 0.880 8.314 73 2HZ LYS 8 2HZ LYS 8 -1.482 0.728 8.695 74 3HZ LYS 8 3HZ LYS 8 -0.845 -0.085 7.346 75 H ALA 9 H ALA 9 1.245 6.510 5.215 76 HA ALA 9 HA ALA 9 0.270 9.138 5.863 77 1HB ALA 9 1HB ALA 9 2.648 7.883 4.552 78 2HB ALA 9 2HB ALA 9 2.412 9.616 4.322 79 3HB ALA 9 3HB ALA 9 2.578 8.958 5.949 80 H LEU 10 H LEU 10 -1.162 10.310 4.649 81 HA LEU 10 HA LEU 10 -0.878 10.507 1.747 82 1HB LEU 10 1HB LEU 10 -2.838 9.299 1.150 83 2HB LEU 10 2HB LEU 10 -2.030 8.274 2.337 84 HG LEU 10 HG LEU 10 -3.633 10.004 3.856 85 1HD1 LEU 10 1HD1 LEU 10 -4.829 9.381 1.209 86 2HD1 LEU 10 2HD1 LEU 10 -5.870 9.126 2.609 87 3HD1 LEU 10 3HD1 LEU 10 -5.167 10.716 2.311 88 1HD2 LEU 10 1HD2 LEU 10 -3.071 7.357 3.752 89 2HD2 LEU 10 2HD2 LEU 10 -4.394 8.017 4.713 90 3HD2 LEU 10 3HD2 LEU 10 -4.717 7.336 3.118 91 H ALA 11 H ALA 11 -2.887 11.819 0.879 92 HA ALA 11 HA ALA 11 -3.821 13.724 3.000 93 1HB ALA 11 1HB ALA 11 -2.556 14.179 0.295 94 2HB ALA 11 2HB ALA 11 -3.525 15.432 1.071 95 3HB ALA 11 3HB ALA 11 -2.063 14.835 1.857 96 1HN NH2 12 1HN NH2 13 -6.079 13.911 2.956 97 2HN NH2 12 2HN NH2 13 -7.065 13.552 1.622 Start of MODEL 37 1 1H ACE 0 1H ACE 14 -2.147 -9.405 3.706 2 2H ACE 0 2H ACE 14 -0.412 -9.087 3.653 3 3H ACE 0 3H ACE 14 -1.292 -9.430 2.164 4 H ILE 1 H ILE 1 0.302 -7.045 2.733 5 HA ILE 1 HA ILE 1 -1.030 -4.759 3.528 6 HB ILE 1 HB ILE 1 1.015 -5.466 1.505 7 1HG1 ILE 1 1HG1 ILE 1 2.167 -3.571 2.776 8 2HG1 ILE 1 2HG1 ILE 1 0.743 -3.543 3.820 9 1HG2 ILE 1 1HG2 ILE 1 -0.758 -3.128 1.168 10 2HG2 ILE 1 2HG2 ILE 1 0.958 -2.729 1.203 11 3HG2 ILE 1 3HG2 ILE 1 0.343 -3.875 0.014 12 1HD1 ILE 1 1HD1 ILE 1 1.082 -5.933 4.341 13 2HD1 ILE 1 2HD1 ILE 1 2.517 -5.951 3.317 14 3HD1 ILE 1 3HD1 ILE 1 2.495 -4.977 4.786 15 H ASP 2 H ASP 2 -0.838 -5.316 0.055 16 HA ASP 2 HA ASP 2 -2.450 -5.059 -1.650 17 1HB ASP 2 1HB ASP 2 -3.531 -6.579 0.445 18 2HB ASP 2 2HB ASP 2 -4.775 -5.386 0.073 19 H TYR 3 H TYR 3 -4.234 -3.842 1.190 20 HA TYR 3 HA TYR 3 -5.057 -1.481 -0.275 21 1HB TYR 3 1HB TYR 3 -6.270 -0.977 1.775 22 2HB TYR 3 2HB TYR 3 -6.432 -2.687 1.400 23 HD1 TYR 3 HD1 TYR 3 -5.225 -4.389 2.716 24 HD2 TYR 3 HD2 TYR 3 -5.007 -0.212 3.689 25 HE1 TYR 3 HE1 TYR 3 -4.314 -4.954 4.951 26 HE2 TYR 3 HE2 TYR 3 -4.096 -0.776 5.921 27 HH TYR 3 HH TYR 3 -3.143 -2.459 7.142 28 H TRP 4 H TRP 4 -3.008 -1.826 2.669 29 HA TRP 4 HA TRP 4 -2.080 0.443 3.534 30 1HB TRP 4 1HB TRP 4 -0.382 -1.622 2.137 31 2HB TRP 4 2HB TRP 4 0.324 -0.319 3.076 32 HD1 TRP 4 HD1 TRP 4 -2.277 -3.151 3.589 33 HE1 TRP 4 HE1 TRP 4 -2.056 -3.996 6.005 34 HE3 TRP 4 HE3 TRP 4 1.304 0.030 5.301 35 HZ2 TRP 4 HZ2 TRP 4 -0.561 -3.405 8.359 36 HZ3 TRP 4 HZ3 TRP 4 2.119 -0.127 7.639 37 HH2 TRP 4 HH2 TRP 4 1.189 -1.843 9.170 38 H LEU 5 H LEU 5 -0.935 -0.527 0.309 39 HA LEU 5 HA LEU 5 0.483 1.583 -0.623 40 1HB LEU 5 1HB LEU 5 0.082 -0.188 -2.081 41 2HB LEU 5 2HB LEU 5 -1.654 -0.168 -1.786 42 HG LEU 5 HG LEU 5 -1.750 2.040 -3.004 43 1HD1 LEU 5 1HD1 LEU 5 1.161 1.391 -3.241 44 2HD1 LEU 5 2HD1 LEU 5 0.371 2.154 -4.621 45 3HD1 LEU 5 3HD1 LEU 5 0.375 2.958 -3.052 46 1HD2 LEU 5 1HD2 LEU 5 -1.985 -0.439 -3.948 47 2HD2 LEU 5 2HD2 LEU 5 -2.025 0.949 -5.036 48 3HD2 LEU 5 3HD2 LEU 5 -0.540 0.015 -4.852 49 H ALA 6 H ALA 6 -3.118 1.585 -0.575 50 HA ALA 6 HA ALA 6 -3.151 4.431 -1.378 51 1HB ALA 6 1HB ALA 6 -4.684 2.514 -2.167 52 2HB ALA 6 2HB ALA 6 -5.481 2.674 -0.602 53 3HB ALA 6 3HB ALA 6 -5.465 4.033 -1.727 54 H HIS 7 H HIS 7 -2.284 3.342 1.455 55 HA HIS 7 HA HIS 7 -4.043 5.235 2.984 56 1HB HIS 7 1HB HIS 7 -2.826 2.704 4.113 57 2HB HIS 7 2HB HIS 7 -4.155 3.657 4.768 58 HD1 HIS 7 HD1 HIS 7 -6.241 2.284 4.537 59 HD2 HIS 7 HD2 HIS 7 -3.818 1.979 1.170 60 HE1 HIS 7 HE1 HIS 7 -7.486 0.819 2.874 61 HE2 HIS 7 HE2 HIS 7 -6.022 0.645 0.820 62 H LYS 8 H LYS 8 -0.872 3.624 2.775 63 HA LYS 8 HA LYS 8 0.425 5.094 4.864 64 1HB LYS 8 1HB LYS 8 2.456 4.243 3.766 65 2HB LYS 8 2HB LYS 8 1.214 2.990 3.787 66 1HG LYS 8 1HG LYS 8 0.688 3.320 1.494 67 2HG LYS 8 2HG LYS 8 1.554 4.857 1.436 68 1HD LYS 8 1HD LYS 8 2.942 3.188 0.368 69 2HD LYS 8 2HD LYS 8 3.678 3.590 1.920 70 1HE LYS 8 1HE LYS 8 3.547 1.419 2.541 71 2HE LYS 8 2HE LYS 8 1.786 1.462 2.333 72 1HZ LYS 8 1HZ LYS 8 3.413 1.432 -0.088 73 2HZ LYS 8 2HZ LYS 8 3.340 -0.015 0.792 74 3HZ LYS 8 3HZ LYS 8 1.911 0.701 0.217 75 H ALA 9 H ALA 9 2.694 5.972 3.089 76 HA ALA 9 HA ALA 9 2.372 8.708 2.965 77 1HB ALA 9 1HB ALA 9 3.769 6.790 1.080 78 2HB ALA 9 2HB ALA 9 4.009 8.535 1.015 79 3HB ALA 9 3HB ALA 9 4.465 7.636 2.462 80 H LEU 10 H LEU 10 1.577 6.465 0.278 81 HA LEU 10 HA LEU 10 0.613 8.247 -1.629 82 1HB LEU 10 1HB LEU 10 0.550 5.495 -1.078 83 2HB LEU 10 2HB LEU 10 -1.140 5.946 -1.306 84 HG LEU 10 HG LEU 10 0.357 7.303 -3.305 85 1HD1 LEU 10 1HD1 LEU 10 1.572 4.803 -2.542 86 2HD1 LEU 10 2HD1 LEU 10 0.892 4.655 -4.162 87 3HD1 LEU 10 3HD1 LEU 10 2.064 5.926 -3.810 88 1HD2 LEU 10 1HD2 LEU 10 -1.801 5.295 -3.061 89 2HD2 LEU 10 2HD2 LEU 10 -1.719 6.743 -4.067 90 3HD2 LEU 10 3HD2 LEU 10 -0.929 5.257 -4.595 91 H ALA 11 H ALA 11 -0.481 10.061 -0.708 92 HA ALA 11 HA ALA 11 -3.125 9.448 0.577 93 1HB ALA 11 1HB ALA 11 -1.007 11.545 0.978 94 2HB ALA 11 2HB ALA 11 -2.678 11.915 1.406 95 3HB ALA 11 3HB ALA 11 -1.845 10.569 2.185 96 1HN NH2 12 1HN NH2 13 -3.511 9.361 -2.052 97 2HN NH2 12 2HN NH2 13 -4.044 10.831 -2.713 Start of MODEL 38 1 1H ACE 0 1H ACE 14 -1.737 -9.490 2.313 2 2H ACE 0 2H ACE 14 -2.111 -9.318 4.028 3 3H ACE 0 3H ACE 14 -0.452 -9.122 3.464 4 H ILE 1 H ILE 1 0.201 -7.099 2.768 5 HA ILE 1 HA ILE 1 -1.078 -4.764 3.533 6 HB ILE 1 HB ILE 1 0.913 -5.532 1.456 7 1HG1 ILE 1 1HG1 ILE 1 0.814 -3.743 3.895 8 2HG1 ILE 1 2HG1 ILE 1 1.694 -5.262 3.702 9 1HG2 ILE 1 1HG2 ILE 1 -0.771 -3.136 1.264 10 2HG2 ILE 1 2HG2 ILE 1 0.941 -2.745 1.360 11 3HG2 ILE 1 3HG2 ILE 1 0.352 -3.809 0.086 12 1HD1 ILE 1 1HD1 ILE 1 2.536 -3.534 1.610 13 2HD1 ILE 1 2HD1 ILE 1 2.576 -2.600 3.105 14 3HD1 ILE 1 3HD1 ILE 1 3.481 -4.110 2.984 15 H ASP 2 H ASP 2 -0.846 -5.248 0.061 16 HA ASP 2 HA ASP 2 -2.434 -4.963 -1.660 17 1HB ASP 2 1HB ASP 2 -3.754 -6.240 0.623 18 2HB ASP 2 2HB ASP 2 -4.880 -5.326 -0.382 19 H TYR 3 H TYR 3 -4.185 -3.777 1.215 20 HA TYR 3 HA TYR 3 -5.031 -1.391 -0.195 21 1HB TYR 3 1HB TYR 3 -6.251 -0.954 1.835 22 2HB TYR 3 2HB TYR 3 -6.320 -2.684 1.527 23 HD1 TYR 3 HD1 TYR 3 -5.073 -4.267 2.919 24 HD2 TYR 3 HD2 TYR 3 -4.930 -0.040 3.659 25 HE1 TYR 3 HE1 TYR 3 -4.089 -4.691 5.156 26 HE2 TYR 3 HE2 TYR 3 -3.945 -0.463 5.893 27 HH TYR 3 HH TYR 3 -2.775 -2.141 7.095 28 H TRP 4 H TRP 4 -2.905 -1.793 2.685 29 HA TRP 4 HA TRP 4 -1.969 0.469 3.574 30 1HB TRP 4 1HB TRP 4 -0.303 -1.574 2.115 31 2HB TRP 4 2HB TRP 4 0.426 -0.284 3.047 32 HD1 TRP 4 HD1 TRP 4 -2.210 -3.084 3.636 33 HE1 TRP 4 HE1 TRP 4 -1.901 -3.961 6.030 34 HE3 TRP 4 HE3 TRP 4 1.542 -0.035 5.199 35 HZ2 TRP 4 HZ2 TRP 4 -0.270 -3.444 8.315 36 HZ3 TRP 4 HZ3 TRP 4 2.470 -0.240 7.491 37 HH2 TRP 4 HH2 TRP 4 1.567 -1.946 9.051 38 H LEU 5 H LEU 5 -0.891 -0.453 0.310 39 HA LEU 5 HA LEU 5 0.507 1.683 -0.612 40 1HB LEU 5 1HB LEU 5 0.100 -0.084 -2.080 41 2HB LEU 5 2HB LEU 5 -1.633 -0.073 -1.770 42 HG LEU 5 HG LEU 5 -1.706 2.182 -2.955 43 1HD1 LEU 5 1HD1 LEU 5 1.147 1.345 -3.460 44 2HD1 LEU 5 2HD1 LEU 5 0.288 2.361 -4.618 45 3HD1 LEU 5 3HD1 LEU 5 0.533 2.922 -2.964 46 1HD2 LEU 5 1HD2 LEU 5 -1.032 -0.453 -4.229 47 2HD2 LEU 5 2HD2 LEU 5 -2.566 0.419 -4.219 48 3HD2 LEU 5 3HD2 LEU 5 -1.246 0.967 -5.253 49 H ALA 6 H ALA 6 -3.093 1.631 -0.642 50 HA ALA 6 HA ALA 6 -3.156 4.510 -1.322 51 1HB ALA 6 1HB ALA 6 -4.788 2.178 -1.616 52 2HB ALA 6 2HB ALA 6 -5.719 3.385 -0.728 53 3HB ALA 6 3HB ALA 6 -5.048 3.778 -2.311 54 H HIS 7 H HIS 7 -2.508 3.085 1.498 55 HA HIS 7 HA HIS 7 -4.261 4.940 3.076 56 1HB HIS 7 1HB HIS 7 -3.087 2.283 3.955 57 2HB HIS 7 2HB HIS 7 -4.345 3.215 4.766 58 HD1 HIS 7 HD1 HIS 7 -6.483 1.934 4.469 59 HD2 HIS 7 HD2 HIS 7 -4.236 1.990 0.966 60 HE1 HIS 7 HE1 HIS 7 -7.866 0.760 2.691 61 HE2 HIS 7 HE2 HIS 7 -6.512 0.809 0.559 62 H LYS 8 H LYS 8 -2.105 3.380 5.102 63 HA LYS 8 HA LYS 8 -0.133 4.086 6.187 64 1HB LYS 8 1HB LYS 8 0.374 5.438 3.519 65 2HB LYS 8 2HB LYS 8 1.583 4.906 4.687 66 1HG LYS 8 1HG LYS 8 0.041 2.624 4.199 67 2HG LYS 8 2HG LYS 8 0.235 3.372 2.614 68 1HD LYS 8 1HD LYS 8 2.692 3.517 3.021 69 2HD LYS 8 2HD LYS 8 2.461 2.665 4.549 70 1HE LYS 8 1HE LYS 8 2.122 0.641 3.516 71 2HE LYS 8 2HE LYS 8 1.273 1.374 2.140 72 1HZ LYS 8 1HZ LYS 8 4.181 1.677 2.666 73 2HZ LYS 8 2HZ LYS 8 3.528 0.560 1.570 74 3HZ LYS 8 3HZ LYS 8 3.331 2.226 1.302 75 H ALA 9 H ALA 9 0.903 6.079 7.063 76 HA ALA 9 HA ALA 9 -0.831 8.057 7.963 77 1HB ALA 9 1HB ALA 9 1.697 7.455 8.421 78 2HB ALA 9 2HB ALA 9 2.010 8.730 7.244 79 3HB ALA 9 3HB ALA 9 1.124 9.095 8.725 80 H LEU 10 H LEU 10 -2.233 8.870 6.322 81 HA LEU 10 HA LEU 10 -0.918 10.728 4.373 82 1HB LEU 10 1HB LEU 10 -1.534 8.693 3.202 83 2HB LEU 10 2HB LEU 10 -3.140 8.712 3.930 84 HG LEU 10 HG LEU 10 -2.567 11.231 2.597 85 1HD1 LEU 10 1HD1 LEU 10 -1.157 9.647 1.212 86 2HD1 LEU 10 2HD1 LEU 10 -2.639 8.770 0.830 87 3HD1 LEU 10 3HD1 LEU 10 -2.451 10.448 0.321 88 1HD2 LEU 10 1HD2 LEU 10 -4.676 9.107 2.658 89 2HD2 LEU 10 2HD2 LEU 10 -4.821 10.837 2.967 90 3HD2 LEU 10 3HD2 LEU 10 -4.686 10.245 1.312 91 H ALA 11 H ALA 11 -1.575 12.712 5.175 92 HA ALA 11 HA ALA 11 -4.511 13.146 5.503 93 1HB ALA 11 1HB ALA 11 -3.282 12.606 7.685 94 2HB ALA 11 2HB ALA 11 -2.436 14.139 7.472 95 3HB ALA 11 3HB ALA 11 -4.189 14.120 7.670 96 1HN NH2 12 1HN NH2 13 -4.425 15.842 6.262 97 2HN NH2 12 2HN NH2 13 -3.628 16.763 5.080 Start of MODEL 39 1 1H ACE 0 1H ACE 14 -0.512 -8.957 3.911 2 2H ACE 0 2H ACE 14 -1.407 -9.315 2.435 3 3H ACE 0 3H ACE 14 -2.254 -9.218 3.978 4 H ILE 1 H ILE 1 0.243 -6.992 2.772 5 HA ILE 1 HA ILE 1 -0.978 -4.628 3.569 6 HB ILE 1 HB ILE 1 0.960 -5.469 1.489 7 1HG1 ILE 1 1HG1 ILE 1 2.252 -3.616 2.670 8 2HG1 ILE 1 2HG1 ILE 1 0.870 -3.479 3.761 9 1HG2 ILE 1 1HG2 ILE 1 -0.738 -3.079 1.167 10 2HG2 ILE 1 2HG2 ILE 1 0.989 -2.730 1.146 11 3HG2 ILE 1 3HG2 ILE 1 0.308 -3.877 -0.005 12 1HD1 ILE 1 1HD1 ILE 1 2.368 -6.064 3.252 13 2HD1 ILE 1 2HD1 ILE 1 2.686 -4.994 4.618 14 3HD1 ILE 1 3HD1 ILE 1 1.117 -5.782 4.463 15 H ASP 2 H ASP 2 -0.916 -5.277 0.108 16 HA ASP 2 HA ASP 2 -2.572 -5.014 -1.552 17 1HB ASP 2 1HB ASP 2 -3.857 -6.094 0.876 18 2HB ASP 2 2HB ASP 2 -4.971 -5.304 -0.241 19 H TYR 3 H TYR 3 -4.224 -3.693 1.314 20 HA TYR 3 HA TYR 3 -5.053 -1.340 -0.158 21 1HB TYR 3 1HB TYR 3 -6.215 -0.811 1.890 22 2HB TYR 3 2HB TYR 3 -6.337 -2.546 1.625 23 HD1 TYR 3 HD1 TYR 3 -5.020 -4.126 2.984 24 HD2 TYR 3 HD2 TYR 3 -4.903 0.107 3.695 25 HE1 TYR 3 HE1 TYR 3 -3.986 -4.526 5.202 26 HE2 TYR 3 HE2 TYR 3 -3.870 -0.292 5.912 27 HH TYR 3 HH TYR 3 -3.984 -2.939 7.535 28 H TRP 4 H TRP 4 -2.853 -1.705 2.673 29 HA TRP 4 HA TRP 4 -1.867 0.580 3.470 30 1HB TRP 4 1HB TRP 4 -0.268 -1.545 2.047 31 2HB TRP 4 2HB TRP 4 0.506 -0.230 2.908 32 HD1 TRP 4 HD1 TRP 4 -2.131 -2.979 3.649 33 HE1 TRP 4 HE1 TRP 4 -1.797 -3.762 6.072 34 HE3 TRP 4 HE3 TRP 4 1.637 0.131 5.051 35 HZ2 TRP 4 HZ2 TRP 4 -0.143 -3.153 8.316 36 HZ3 TRP 4 HZ3 TRP 4 2.587 0.016 7.340 37 HH2 TRP 4 HH2 TRP 4 1.701 -1.625 8.976 38 H LEU 5 H LEU 5 -0.920 -0.474 0.205 39 HA LEU 5 HA LEU 5 0.486 1.603 -0.840 40 1HB LEU 5 1HB LEU 5 -0.008 -0.191 -2.244 41 2HB LEU 5 2HB LEU 5 -1.722 -0.157 -1.849 42 HG LEU 5 HG LEU 5 -1.843 2.061 -3.095 43 1HD1 LEU 5 1HD1 LEU 5 0.941 1.148 -3.864 44 2HD1 LEU 5 2HD1 LEU 5 0.020 2.322 -4.804 45 3HD1 LEU 5 3HD1 LEU 5 0.478 2.689 -3.142 46 1HD2 LEU 5 1HD2 LEU 5 -1.457 -0.663 -4.173 47 2HD2 LEU 5 2HD2 LEU 5 -2.779 0.473 -4.437 48 3HD2 LEU 5 3HD2 LEU 5 -1.285 0.627 -5.363 49 H ALA 6 H ALA 6 -3.114 1.611 -0.763 50 HA ALA 6 HA ALA 6 -3.146 4.479 -1.487 51 1HB ALA 6 1HB ALA 6 -4.701 2.341 -2.090 52 2HB ALA 6 2HB ALA 6 -5.607 2.999 -0.727 53 3HB ALA 6 3HB ALA 6 -5.293 4.001 -2.143 54 H HIS 7 H HIS 7 -2.550 3.006 1.366 55 HA HIS 7 HA HIS 7 -4.182 4.987 2.925 56 1HB HIS 7 1HB HIS 7 -3.153 2.292 3.859 57 2HB HIS 7 2HB HIS 7 -4.375 3.300 4.631 58 HD1 HIS 7 HD1 HIS 7 -6.543 2.065 4.360 59 HD2 HIS 7 HD2 HIS 7 -4.308 2.017 0.850 60 HE1 HIS 7 HE1 HIS 7 -7.965 0.912 2.600 61 HE2 HIS 7 HE2 HIS 7 -6.621 0.905 0.462 62 H LYS 8 H LYS 8 -1.158 4.535 1.825 63 HA LYS 8 HA LYS 8 0.334 4.955 4.338 64 1HB LYS 8 1HB LYS 8 1.062 4.841 1.395 65 2HB LYS 8 2HB LYS 8 2.248 5.032 2.688 66 1HG LYS 8 1HG LYS 8 0.673 2.880 3.519 67 2HG LYS 8 2HG LYS 8 0.883 2.621 1.787 68 1HD LYS 8 1HD LYS 8 3.051 2.983 3.867 69 2HD LYS 8 2HD LYS 8 2.746 1.562 2.869 70 1HE LYS 8 1HE LYS 8 3.064 3.417 0.917 71 2HE LYS 8 2HE LYS 8 4.131 4.093 2.163 72 1HZ LYS 8 1HZ LYS 8 5.010 1.785 2.459 73 2HZ LYS 8 2HZ LYS 8 4.170 1.343 1.050 74 3HZ LYS 8 3HZ LYS 8 5.403 2.504 0.970 75 H ALA 9 H ALA 9 2.267 6.790 3.344 76 HA ALA 9 HA ALA 9 1.157 9.307 4.026 77 1HB ALA 9 1HB ALA 9 3.611 8.338 3.739 78 2HB ALA 9 2HB ALA 9 3.472 9.055 2.134 79 3HB ALA 9 3HB ALA 9 3.312 10.068 3.568 80 H LEU 10 H LEU 10 -0.616 10.057 2.856 81 HA LEU 10 HA LEU 10 -0.222 11.130 0.213 82 1HB LEU 10 1HB LEU 10 -0.381 8.504 0.038 83 2HB LEU 10 2HB LEU 10 -2.110 8.790 0.234 84 HG LEU 10 HG LEU 10 -1.797 10.565 -1.643 85 1HD1 LEU 10 1HD1 LEU 10 0.697 10.456 -1.570 86 2HD1 LEU 10 2HD1 LEU 10 0.613 8.790 -2.141 87 3HD1 LEU 10 3HD1 LEU 10 0.051 10.105 -3.173 88 1HD2 LEU 10 1HD2 LEU 10 -2.200 7.684 -1.684 89 2HD2 LEU 10 2HD2 LEU 10 -3.017 8.934 -2.621 90 3HD2 LEU 10 3HD2 LEU 10 -1.498 8.251 -3.199 91 H ALA 11 H ALA 11 -1.643 12.825 0.156 92 HA ALA 11 HA ALA 11 -4.298 12.500 1.514 93 1HB ALA 11 1HB ALA 11 -2.201 14.664 1.682 94 2HB ALA 11 2HB ALA 11 -3.887 15.014 2.063 95 3HB ALA 11 3HB ALA 11 -3.003 13.809 3.000 96 1HN NH2 12 1HN NH2 13 -5.501 14.870 0.779 97 2HN NH2 12 2HN NH2 13 -5.547 15.043 -0.910 Start of MODEL 40 1 1H ACE 0 1H ACE 14 -2.214 -9.538 2.653 2 2H ACE 0 2H ACE 14 -1.439 -9.248 4.210 3 3H ACE 0 3H ACE 14 -0.477 -9.241 2.733 4 H ILE 1 H ILE 1 0.233 -7.124 2.637 5 HA ILE 1 HA ILE 1 -1.052 -4.813 3.528 6 HB ILE 1 HB ILE 1 0.978 -5.527 1.490 7 1HG1 ILE 1 1HG1 ILE 1 0.763 -3.635 3.844 8 2HG1 ILE 1 2HG1 ILE 1 1.667 -5.151 3.761 9 1HG2 ILE 1 1HG2 ILE 1 -0.755 -3.154 1.213 10 2HG2 ILE 1 2HG2 ILE 1 0.960 -2.770 1.257 11 3HG2 ILE 1 3HG2 ILE 1 0.339 -3.884 0.043 12 1HD1 ILE 1 1HD1 ILE 1 2.542 -3.490 1.612 13 2HD1 ILE 1 2HD1 ILE 1 2.559 -2.523 3.087 14 3HD1 ILE 1 3HD1 ILE 1 3.464 -4.035 3.013 15 H ASP 2 H ASP 2 -0.850 -5.323 0.051 16 HA ASP 2 HA ASP 2 -2.418 -4.979 -1.673 17 1HB ASP 2 1HB ASP 2 -4.132 -5.889 0.651 18 2HB ASP 2 2HB ASP 2 -4.801 -5.601 -0.953 19 H TYR 3 H TYR 3 -4.201 -3.826 1.201 20 HA TYR 3 HA TYR 3 -5.046 -1.446 -0.218 21 1HB TYR 3 1HB TYR 3 -6.260 -0.985 1.822 22 2HB TYR 3 2HB TYR 3 -6.363 -2.711 1.491 23 HD1 TYR 3 HD1 TYR 3 -5.097 -4.335 2.839 24 HD2 TYR 3 HD2 TYR 3 -4.976 -0.127 3.682 25 HE1 TYR 3 HE1 TYR 3 -4.124 -4.809 5.071 26 HE2 TYR 3 HE2 TYR 3 -4.006 -0.599 5.914 27 HH TYR 3 HH TYR 3 -2.815 -2.317 7.070 28 H TRP 4 H TRP 4 -2.939 -1.831 2.682 29 HA TRP 4 HA TRP 4 -2.000 0.437 3.557 30 1HB TRP 4 1HB TRP 4 -0.325 -1.614 2.109 31 2HB TRP 4 2HB TRP 4 0.395 -0.321 3.048 32 HD1 TRP 4 HD1 TRP 4 -2.214 -3.148 3.599 33 HE1 TRP 4 HE1 TRP 4 -1.932 -4.019 6.001 34 HE3 TRP 4 HE3 TRP 4 1.452 -0.030 5.230 35 HZ2 TRP 4 HZ2 TRP 4 -0.355 -3.465 8.319 36 HZ3 TRP 4 HZ3 TRP 4 2.339 -0.211 7.540 37 HH2 TRP 4 HH2 TRP 4 1.440 -1.929 9.088 38 H LEU 5 H LEU 5 -0.924 -0.521 0.310 39 HA LEU 5 HA LEU 5 0.479 1.571 -0.669 40 1HB LEU 5 1HB LEU 5 -0.070 -0.285 -2.032 41 2HB LEU 5 2HB LEU 5 -1.801 -0.034 -1.817 42 HG LEU 5 HG LEU 5 -1.663 2.051 -3.123 43 1HD1 LEU 5 1HD1 LEU 5 1.260 1.275 -3.343 44 2HD1 LEU 5 2HD1 LEU 5 0.490 2.503 -4.348 45 3HD1 LEU 5 3HD1 LEU 5 0.606 2.737 -2.604 46 1HD2 LEU 5 1HD2 LEU 5 -1.496 -0.566 -4.052 47 2HD2 LEU 5 2HD2 LEU 5 -1.922 0.842 -5.026 48 3HD2 LEU 5 3HD2 LEU 5 -0.252 0.273 -4.979 49 H ALA 6 H ALA 6 -3.123 1.607 -0.619 50 HA ALA 6 HA ALA 6 -3.125 4.475 -1.343 51 1HB ALA 6 1HB ALA 6 -4.844 2.174 -1.525 52 2HB ALA 6 2HB ALA 6 -5.714 3.486 -0.729 53 3HB ALA 6 3HB ALA 6 -5.013 3.736 -2.328 54 H HIS 7 H HIS 7 -2.358 3.241 1.492 55 HA HIS 7 HA HIS 7 -4.140 5.106 3.030 56 1HB HIS 7 1HB HIS 7 -2.922 2.526 4.054 57 2HB HIS 7 2HB HIS 7 -4.218 3.471 4.784 58 HD1 HIS 7 HD1 HIS 7 -6.318 2.124 4.540 59 HD2 HIS 7 HD2 HIS 7 -4.005 1.997 1.083 60 HE1 HIS 7 HE1 HIS 7 -7.636 0.787 2.829 61 HE2 HIS 7 HE2 HIS 7 -6.240 0.720 0.723 62 H LYS 8 H LYS 8 -1.220 3.214 3.877 63 HA LYS 8 HA LYS 8 0.716 3.926 5.024 64 1HB LYS 8 1HB LYS 8 0.407 6.182 3.021 65 2HB LYS 8 2HB LYS 8 1.914 5.538 3.677 66 1HG LYS 8 1HG LYS 8 -0.049 3.971 1.976 67 2HG LYS 8 2HG LYS 8 1.458 4.677 1.390 68 1HD LYS 8 1HD LYS 8 2.437 3.311 3.485 69 2HD LYS 8 2HD LYS 8 1.032 2.303 3.140 70 1HE LYS 8 1HE LYS 8 2.574 1.323 1.699 71 2HE LYS 8 2HE LYS 8 1.942 2.585 0.623 72 1HZ LYS 8 1HZ LYS 8 4.172 3.106 2.497 73 2HZ LYS 8 2HZ LYS 8 4.453 2.502 0.937 74 3HZ LYS 8 3HZ LYS 8 3.702 4.012 1.138 75 H ALA 9 H ALA 9 1.625 6.582 5.371 76 HA ALA 9 HA ALA 9 -0.130 7.444 7.590 77 1HB ALA 9 1HB ALA 9 2.671 7.531 6.833 78 2HB ALA 9 2HB ALA 9 2.112 9.129 7.329 79 3HB ALA 9 3HB ALA 9 1.949 7.759 8.426 80 H LEU 10 H LEU 10 -1.532 7.957 5.324 81 HA LEU 10 HA LEU 10 -1.030 10.842 4.685 82 1HB LEU 10 1HB LEU 10 -1.639 8.473 3.161 83 2HB LEU 10 2HB LEU 10 -2.928 9.657 2.936 84 HG LEU 10 HG LEU 10 -0.779 11.287 2.746 85 1HD1 LEU 10 1HD1 LEU 10 0.776 9.354 3.014 86 2HD1 LEU 10 2HD1 LEU 10 0.104 8.645 1.546 87 3HD1 LEU 10 3HD1 LEU 10 0.979 10.175 1.466 88 1HD2 LEU 10 1HD2 LEU 10 -2.758 10.711 1.130 89 2HD2 LEU 10 2HD2 LEU 10 -1.282 11.398 0.455 90 3HD2 LEU 10 3HD2 LEU 10 -1.581 9.664 0.339 91 H ALA 11 H ALA 11 -3.162 12.041 4.201 92 HA ALA 11 HA ALA 11 -5.236 12.849 4.990 93 1HB ALA 11 1HB ALA 11 -5.348 9.947 4.722 94 2HB ALA 11 2HB ALA 11 -6.467 10.528 5.956 95 3HB ALA 11 3HB ALA 11 -6.569 11.150 4.309 96 1HN NH2 12 1HN NH2 13 -6.700 12.674 7.165 97 2HN NH2 12 2HN NH2 13 -5.810 12.578 8.607
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